From f930050235aa403d4816c3d3b695cca3e6c35036 Mon Sep 17 00:00:00 2001 From: Rene Meier Date: Tue, 7 Jan 2025 17:09:51 +0100 Subject: [PATCH] Add test code and infrastructure --- pom.xml | 43 ++ src/main/resources/openapi.yaml | 5 +- .../java/ExportServiceControllerTest.java | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000122.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000123.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000124.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000125.txt | 58 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000126.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000127.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000128.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000129.txt | 56 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000164.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000165.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000166.txt | 94 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB000167.txt | 112 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB000181.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000201.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000202.txt | 101 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB000221.txt | 116 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB000241.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000261.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000262.txt | 109 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB000263.txt | 118 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB000306.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000307.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000308.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000309.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000310.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000311.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000312.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000313.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000318.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000319.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000320.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000321.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000343.txt | 29 + .../IPB_Halle/MSBNK-IPB_Halle-PB000344.txt | 29 + .../IPB_Halle/MSBNK-IPB_Halle-PB000345.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000346.txt | 29 + .../IPB_Halle/MSBNK-IPB_Halle-PB000347.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000348.txt | 29 + .../IPB_Halle/MSBNK-IPB_Halle-PB000349.txt | 29 + .../IPB_Halle/MSBNK-IPB_Halle-PB000350.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000351.txt | 29 + .../IPB_Halle/MSBNK-IPB_Halle-PB000352.txt | 29 + .../IPB_Halle/MSBNK-IPB_Halle-PB000353.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000354.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000384.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000385.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000386.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000387.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000388.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000389.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000390.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000391.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000392.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000393.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000394.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000395.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000396.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000397.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000398.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000399.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000400.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000401.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000402.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000403.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000404.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000405.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000406.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000407.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000408.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000409.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000410.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000411.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000412.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000413.txt | 57 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000414.txt | 55 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000415.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000416.txt | 53 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000417.txt | 59 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000418.txt | 67 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000419.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000420.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000421.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000422.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000423.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000424.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000425.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000426.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000427.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000428.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000429.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000430.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000431.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000432.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000433.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000434.txt | 48 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000435.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000436.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000437.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000438.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000439.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000440.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000441.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000442.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000443.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000444.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000446.txt | 54 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000447.txt | 63 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000448.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000449.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000450.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000451.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000452.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000453.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000454.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000455.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000456.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000457.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000458.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000459.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000460.txt | 52 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000461.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000462.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000463.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000464.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000465.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000466.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000467.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000468.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000469.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000470.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000471.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000472.txt | 57 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000473.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000474.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000475.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000476.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000477.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000478.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000479.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000480.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000481.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000482.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000483.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000484.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000485.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000486.txt | 48 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000487.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000488.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000489.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000490.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000491.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000492.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000493.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000494.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000495.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000496.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000497.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000498.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000499.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000500.txt | 29 + .../IPB_Halle/MSBNK-IPB_Halle-PB000501.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000502.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000503.txt | 58 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000504.txt | 57 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000505.txt | 54 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000506.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000507.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000508.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000509.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000510.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000511.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000512.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000513.txt | 93 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000514.txt | 88 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000515.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000516.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000517.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000518.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000519.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000520.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000521.txt | 57 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000522.txt | 58 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000523.txt | 68 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000524.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000525.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000526.txt | 61 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000527.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000528.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000529.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000530.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000531.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000532.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000533.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000534.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000551.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000552.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000553.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000554.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000615.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000616.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000617.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000618.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000619.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000620.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000621.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000622.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000623.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000624.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000625.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000626.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000627.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000628.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000629.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000630.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000641.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000642.txt | 68 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000643.txt | 81 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000661.txt | 89 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000681.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000682.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000701.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000702.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000741.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000742.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000743.txt | 54 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000744.txt | 81 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000745.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000746.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB000781.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000782.txt | 60 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000783.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000784.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000785.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000801.txt | 51 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000802.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000803.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000804.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000821.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000841.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000842.txt | 94 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB000861.txt | 87 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000881.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB000882.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000884.txt | 93 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB000885.txt | 101 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB000886.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000901.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB000902.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB001329.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001330.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001331.txt | 68 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001332.txt | 61 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001337.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001338.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001339.txt | 67 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001340.txt | 63 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001341.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001342.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001343.txt | 31 + .../IPB_Halle/MSBNK-IPB_Halle-PB001344.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001381.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001382.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001383.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001384.txt | 74 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001401.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001402.txt | 74 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001403.txt | 94 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB001404.txt | 143 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB001417.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001418.txt | 60 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001419.txt | 84 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001420.txt | 98 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB001448.txt | 185 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB001449.txt | 212 +++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB001481.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001482.txt | 56 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001483.txt | 48 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001501.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001521.txt | 76 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001601.txt | 85 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB001602.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001603.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001606.txt | 216 +++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB001607.txt | 237 ++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB001608.txt | 236 ++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB001708.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB001709.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002021.txt | 91 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB002101.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002102.txt | 148 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002103.txt | 218 ++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002121.txt | 133 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002122.txt | 169 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002163.txt | 71 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB002164.txt | 92 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB002201.txt | 118 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002202.txt | 152 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002203.txt | 128 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002204.txt | 144 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002401.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002402.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002403.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002404.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002405.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002406.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002407.txt | 48 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002408.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002409.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002410.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002411.txt | 77 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB002412.txt | 79 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB002421.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002422.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002423.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002424.txt | 53 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002425.txt | 30 + .../IPB_Halle/MSBNK-IPB_Halle-PB002426.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002427.txt | 74 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB002428.txt | 68 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB002429.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB002430.txt | 84 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB002431.txt | 94 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB002432.txt | 90 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB003621.txt | 85 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB003641.txt | 108 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB003642.txt | 130 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB003643.txt | 126 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB003661.txt | 59 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB003662.txt | 74 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB003681.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB003701.txt | 80 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB003702.txt | 76 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB003703.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB003741.txt | 57 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB003761.txt | 57 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB003781.txt | 100 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB003782.txt | 117 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB003783.txt | 120 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004083.txt | 96 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004084.txt | 156 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004085.txt | 181 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004101.txt | 93 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB004102.txt | 118 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004103.txt | 143 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004121.txt | 82 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB004122.txt | 143 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004123.txt | 163 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004141.txt | 144 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004142.txt | 178 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004143.txt | 169 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB004701.txt | 74 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB004702.txt | 70 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB004703.txt | 66 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB004921.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB004922.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB004923.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB004941.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB004942.txt | 90 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB004943.txt | 126 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005501.txt | 73 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005541.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005702.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005703.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005704.txt | 64 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005705.txt | 105 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005706.txt | 247 ++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005707.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005708.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005709.txt | 75 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005710.txt | 144 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005711.txt | 153 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005712.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005713.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005714.txt | 68 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005715.txt | 132 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005721.txt | 194 +++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005722.txt | 67 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005723.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005724.txt | 70 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005725.txt | 73 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005726.txt | 84 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005727.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005728.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005729.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005741.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005742.txt | 85 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005743.txt | 193 +++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005744.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005761.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005762.txt | 63 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005763.txt | 153 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005764.txt | 227 ++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005765.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005781.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005782.txt | 51 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005783.txt | 58 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005784.txt | 71 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005785.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005786.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005787.txt | 62 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005788.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005789.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005790.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005801.txt | 52 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005802.txt | 75 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005803.txt | 82 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005804.txt | 86 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005805.txt | 77 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005806.txt | 144 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005807.txt | 278 +++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005821.txt | 64 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005822.txt | 102 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005823.txt | 133 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005841.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005842.txt | 51 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005843.txt | 106 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005844.txt | 328 +++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005861.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005862.txt | 60 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005863.txt | 61 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005864.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005881.txt | 72 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005882.txt | 111 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005901.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005902.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005903.txt | 85 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005904.txt | 117 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005905.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005906.txt | 79 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005907.txt | 120 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005908.txt | 194 +++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005909.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005910.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005911.txt | 59 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005912.txt | 168 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005913.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005914.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005921.txt | 53 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005922.txt | 73 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005923.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005924.txt | 83 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005925.txt | 110 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005926.txt | 160 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005941.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005942.txt | 83 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005943.txt | 95 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005944.txt | 144 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005945.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005946.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005947.txt | 55 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005961.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005962.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005963.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005981.txt | 54 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB005982.txt | 82 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB005983.txt | 120 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB005984.txt | 174 ++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB006001.txt | 63 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006002.txt | 86 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006003.txt | 70 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006004.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006005.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006006.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006007.txt | 81 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006008.txt | 120 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB006009.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006010.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006011.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006021.txt | 55 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006041.txt | 62 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006042.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006043.txt | 66 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006044.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006045.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006046.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006061.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006062.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006063.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006064.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006065.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006081.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006082.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006083.txt | 55 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006084.txt | 59 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006085.txt | 32 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006101.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006102.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006103.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006104.txt | 33 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006121.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006122.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006143.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006144.txt | 53 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006145.txt | 58 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006161.txt | 86 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006162.txt | 127 +++++ .../IPB_Halle/MSBNK-IPB_Halle-PB006163.txt | 63 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006164.txt | 68 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006181.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006182.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006201.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006202.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006203.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006204.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006205.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006206.txt | 71 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006207.txt | 76 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006208.txt | 112 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB006209.txt | 224 ++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB006221.txt | 51 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006222.txt | 67 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006223.txt | 65 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006241.txt | 85 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006242.txt | 77 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006243.txt | 84 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006261.txt | 75 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006262.txt | 213 +++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB006263.txt | 203 +++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB006264.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006265.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006266.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006281.txt | 87 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006301.txt | 81 +++ .../IPB_Halle/MSBNK-IPB_Halle-PB006302.txt | 96 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB006303.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006304.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006305.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PB006306.txt | 98 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB010101.txt | 384 +++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB010301.txt | 274 +++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB010401.txt | 258 +++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB010501.txt | 500 +++++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB010601.txt | 510 +++++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB010701.txt | 452 +++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB010801.txt | 424 ++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB010901.txt | 528 ++++++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011001.txt | 499 +++++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011101.txt | 124 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011201.txt | 487 ++++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011301.txt | 382 +++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011401.txt | 457 +++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011501.txt | 453 +++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011601.txt | 462 +++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011701.txt | 521 +++++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011801.txt | 488 ++++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB011901.txt | 448 +++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB012001.txt | 300 ++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB012101.txt | 412 ++++++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PB012201.txt | 304 ++++++++++ .../IPB_Halle/MSBNK-IPB_Halle-PN000001.txt | 76 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000002.txt | 76 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000003.txt | 51 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000004.txt | 51 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000005.txt | 74 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000006.txt | 79 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000007.txt | 54 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000008.txt | 59 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000009.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000010.txt | 65 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000011.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000012.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000013.txt | 48 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000014.txt | 64 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000015.txt | 73 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000016.txt | 69 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000017.txt | 45 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000018.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000019.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000020.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000021.txt | 87 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000022.txt | 54 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000023.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000024.txt | 52 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000025.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000026.txt | 61 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000027.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000028.txt | 76 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000029.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000030.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000031.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000032.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000033.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000034.txt | 53 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000035.txt | 62 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000036.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000037.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000038.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000039.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000040.txt | 71 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000041.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000042.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000043.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000044.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000045.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000046.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000047.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000048.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000049.txt | 65 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000050.txt | 80 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000051.txt | 81 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000052.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000053.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000054.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000055.txt | 36 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000056.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000057.txt | 48 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000058.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000059.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000060.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000061.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000062.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000063.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000064.txt | 46 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000065.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000066.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000067.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000068.txt | 76 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000069.txt | 55 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000070.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000071.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000072.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000073.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000074.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000075.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000076.txt | 49 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000077.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000078.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000079.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000080.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000081.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000082.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000083.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000084.txt | 70 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000085.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000086.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000087.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000088.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000089.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000090.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000091.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000092.txt | 43 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000093.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000094.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000095.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000096.txt | 63 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000097.txt | 39 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000098.txt | 55 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000099.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000100.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000101.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000102.txt | 37 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000103.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000104.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000105.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000106.txt | 34 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000107.txt | 35 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000108.txt | 90 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000109.txt | 114 ++++ .../IPB_Halle/MSBNK-IPB_Halle-PN000110.txt | 47 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000111.txt | 81 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000112.txt | 51 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000113.txt | 72 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000114.txt | 40 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000115.txt | 54 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000116.txt | 38 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000117.txt | 41 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000118.txt | 50 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000119.txt | 72 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000120.txt | 58 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000121.txt | 64 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000122.txt | 70 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000123.txt | 76 +++ .../IPB_Halle/MSBNK-IPB_Halle-PN000124.txt | 51 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000125.txt | 42 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000126.txt | 44 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000127.txt | 55 ++ .../IPB_Halle/MSBNK-IPB_Halle-PN000128.txt | 65 +++ src/test/resources/application.properties | 7 + 681 files changed, 47434 insertions(+), 4 deletions(-) create mode 100644 src/test/java/ExportServiceControllerTest.java create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000122.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000123.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000124.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000125.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000126.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000127.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000128.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000129.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000164.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000165.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000166.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000167.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000181.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000201.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000202.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000221.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000241.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000261.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000262.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000263.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000306.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000307.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000308.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000309.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000310.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000311.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000312.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000313.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000318.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000319.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000320.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000321.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000343.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000344.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000345.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000346.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000347.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000348.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000349.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000350.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000351.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000352.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000353.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000354.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000384.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000385.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000386.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000387.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000388.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000389.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000390.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000391.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000392.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000393.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000394.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000395.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000396.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000397.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000398.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000399.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000400.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000401.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000402.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000403.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000404.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000405.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000406.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000407.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000408.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000409.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000410.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000411.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000412.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000413.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000414.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000415.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000416.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000417.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000418.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000419.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000420.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000421.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000422.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000423.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000424.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000425.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000426.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000427.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000428.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000429.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000430.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000431.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000432.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000433.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000434.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000435.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000436.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000437.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000438.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000439.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000440.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000441.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000442.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000443.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000444.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000446.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000447.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000448.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000449.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000450.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000451.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000452.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000453.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000454.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000455.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000456.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000457.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000458.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000459.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000460.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000461.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000462.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000463.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000464.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000465.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000466.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000467.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000468.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000469.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000470.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000471.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000472.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000473.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000474.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000475.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000476.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000477.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000478.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000479.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000480.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000481.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000482.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000483.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000484.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000485.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000486.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000487.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000488.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000489.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000490.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000491.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000492.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000493.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000494.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000495.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000496.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000497.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000498.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000499.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000500.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000501.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000502.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000503.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000504.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000505.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000506.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000507.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000508.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000509.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000510.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000511.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000512.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000513.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000514.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000515.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000516.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000517.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000518.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000519.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000520.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000521.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000522.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000523.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000524.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000525.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000526.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000527.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000528.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000529.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000530.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000531.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000532.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000533.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000534.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000551.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000552.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000553.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000554.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000615.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000616.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000617.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000618.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000619.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000620.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000621.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000622.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000623.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000624.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000625.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000626.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000627.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000628.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000629.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000630.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000641.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000642.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000643.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000661.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000681.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000682.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000701.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000702.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000741.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000742.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000743.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000744.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000745.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000746.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000781.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000782.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000783.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000784.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000785.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000801.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000802.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000803.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000804.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000821.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000841.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000842.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000861.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000881.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000882.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000884.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000885.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000886.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000901.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000902.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001329.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001330.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001331.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001332.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001337.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001338.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001339.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001340.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001341.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001342.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001343.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001344.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001381.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001382.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001383.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001384.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001401.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001402.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001403.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001404.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001417.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001418.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001419.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001420.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001448.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001449.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001481.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001482.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001483.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001501.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001521.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001601.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001602.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001603.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001606.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001607.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001608.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001708.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001709.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002021.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002101.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002102.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002103.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002121.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002122.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002163.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002164.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002201.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002202.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002203.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002204.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002401.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002402.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002403.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002404.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002405.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002406.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002407.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002408.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002409.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002410.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002411.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002412.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002421.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002422.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002423.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002424.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002425.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002426.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002427.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002428.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002429.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002430.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002431.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002432.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003621.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003641.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003642.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003643.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003661.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003662.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003681.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003701.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003702.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003703.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003741.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003761.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003781.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003782.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003783.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004083.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004084.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004085.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004101.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004102.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004103.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004121.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004122.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004123.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004141.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004142.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004143.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004701.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004702.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004703.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004921.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004922.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004923.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004941.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004942.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004943.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005501.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005541.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005702.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005703.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005704.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005705.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005706.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005707.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005708.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005709.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005710.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005711.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005712.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005713.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005714.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005715.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005721.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005722.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005723.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005724.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005725.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005726.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005727.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005728.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005729.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005741.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005742.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005743.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005744.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005761.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005762.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005763.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005764.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005765.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005781.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005782.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005783.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005784.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005785.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005786.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005787.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005788.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005789.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005790.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005801.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005802.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005803.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005804.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005805.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005806.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005807.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005821.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005822.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005823.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005841.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005842.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005843.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005844.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005861.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005862.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005863.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005864.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005881.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005882.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005901.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005902.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005903.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005904.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005905.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005906.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005907.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005908.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005909.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005910.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005911.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005912.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005913.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005914.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005921.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005922.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005923.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005924.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005925.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005926.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005941.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005942.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005943.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005944.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005945.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005946.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005947.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005961.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005962.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005963.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005981.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005982.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005983.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005984.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006001.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006002.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006003.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006004.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006005.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006006.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006007.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006008.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006009.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006010.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006011.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006021.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006041.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006042.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006043.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006044.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006045.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006046.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006061.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006062.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006063.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006064.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006065.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006081.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006082.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006083.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006084.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006085.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006101.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006102.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006103.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006104.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006121.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006122.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006143.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006144.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006145.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006161.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006162.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006163.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006164.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006181.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006182.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006201.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006202.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006203.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006204.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006205.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006206.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006207.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006208.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006209.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006221.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006222.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006223.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006241.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006242.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006243.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006261.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006262.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006263.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006264.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006265.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006266.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006281.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006301.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006302.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006303.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006304.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006305.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006306.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010101.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010301.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010401.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010501.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010601.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010701.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010801.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010901.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011001.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011101.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011201.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011301.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011401.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011501.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011601.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011701.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011801.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011901.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012001.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012101.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012201.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000001.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000002.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000003.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000004.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000005.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000006.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000007.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000008.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000009.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000010.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000011.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000012.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000013.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000014.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000015.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000016.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000017.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000018.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000019.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000020.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000021.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000022.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000023.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000024.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000025.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000026.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000027.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000028.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000029.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000030.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000031.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000032.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000033.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000034.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000035.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000036.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000037.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000038.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000039.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000040.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000041.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000042.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000043.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000044.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000045.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000046.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000047.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000048.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000049.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000050.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000051.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000052.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000053.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000054.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000055.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000056.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000057.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000058.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000059.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000060.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000061.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000062.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000063.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000064.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000065.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000066.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000067.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000068.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000069.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000070.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000071.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000072.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000073.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000074.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000075.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000076.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000077.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000078.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000079.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000080.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000081.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000082.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000083.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000084.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000085.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000086.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000087.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000088.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000089.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000090.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000091.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000092.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000093.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000094.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000095.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000096.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000097.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000098.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000099.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000100.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000101.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000102.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000103.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000104.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000105.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000106.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000107.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000108.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000109.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000110.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000111.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000112.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000113.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000114.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000115.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000116.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000117.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000118.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000119.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000120.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000121.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000122.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000123.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000124.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000125.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000126.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000127.txt create mode 100644 src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000128.txt create mode 100644 src/test/resources/application.properties diff --git a/pom.xml b/pom.xml index 341f90f..81293fb 100644 --- a/pom.xml +++ b/pom.xml @@ -25,6 +25,11 @@ org.springframework.boot spring-boot-starter-web + + org.springframework.boot + spring-boot-starter-test + test + org.springframework.boot spring-boot-starter-validation @@ -55,6 +60,7 @@ com.github.petitparser.java-petitparser petitparser-core + main-6a6cddc02c-1 @@ -120,6 +126,12 @@ true + + + src/test/resources + true + + org.springframework.boot @@ -148,6 +160,37 @@ + + org.codehaus.mojo + build-helper-maven-plugin + 3.6.0 + + + add-source + generate-sources + + add-source + + + + target/generated-sources/openapi/src/main/java + + + + + add-test-source + generate-test-sources + + add-test-source + + + + target/generated-sources/openapi/src/main/java + + + + + diff --git a/src/main/resources/openapi.yaml b/src/main/resources/openapi.yaml index a06b8b2..c024542 100644 --- a/src/main/resources/openapi.yaml +++ b/src/main/resources/openapi.yaml @@ -66,7 +66,4 @@ components: record_list: $ref: "#/components/schemas/record_list" format: - $ref: "#/components/schemas/format" -# allOf: -# - $ref: "#/components/schemas/record_list" -# - $ref: "#/components/schemas/format" \ No newline at end of file + $ref: "#/components/schemas/format" \ No newline at end of file diff --git a/src/test/java/ExportServiceControllerTest.java b/src/test/java/ExportServiceControllerTest.java new file mode 100644 index 0000000..b9b4e14 --- /dev/null +++ b/src/test/java/ExportServiceControllerTest.java @@ -0,0 +1,36 @@ +import org.junit.jupiter.api.Test; +import org.springframework.beans.factory.annotation.Autowired; +import org.springframework.boot.test.autoconfigure.web.servlet.AutoConfigureMockMvc; +import org.springframework.boot.test.context.SpringBootTest; +import org.springframework.test.web.servlet.MockMvc; + +import static org.hamcrest.Matchers.startsWith; +import static org.springframework.test.web.servlet.request.MockMvcRequestBuilders.*; +import static org.springframework.test.web.servlet.result.MockMvcResultMatchers.*; + +@SpringBootTest(classes = org.openapitools.OpenApiGeneratorApplication.class) +@AutoConfigureMockMvc +public class ExportServiceControllerTest { + + @Autowired + private MockMvc mockMvc; + + @Test + public void testGetVersion() throws Exception { + mockMvc.perform(get("/version")) + .andExpect(status().isOk()) + .andExpect(content().contentType("application/json")) + .andExpect(jsonPath("$").value(startsWith("export service "))); + } + + @Test + public void testCreateConversionTask() throws Exception { + String requestBody = "{ \"record_list\": [\"MSBNK-IPB_Halle-PB001341\"], \"format\": \"nist_msp\" }"; + + mockMvc.perform(post("/convert") + .contentType("application/json") + .content(requestBody)) + .andExpect(status().isOk()) + .andExpect(content().contentType("application/octet-stream")); + } +} \ No newline at end of file diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000122.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000122.txt new file mode 100644 index 0000000..7e6098c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000122.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000122 +RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 83 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin +CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: KEGG C00509 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090000000-ed08d01208992e5a7a9f +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 147.044 218.845 20 + 153.019 316.545 30 + 273.076 10000.000 999 + 274.083 318.003 30 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000123.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000123.txt new file mode 100644 index 0000000..bb646b6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000123.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB000123 +RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 83 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin +CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: KEGG C00509 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uka-0920000000-39d4e97d34abae145e72 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 119.051 467.616 45 + 123.044 370.662 36 + 147.044 6078.145 606 + 148.048 113.113 10 + 151.039 125.695 11 + 153.018 10000.000 999 + 154.023 270.265 26 + 179.036 141.192 13 + 189.058 176.358 16 + 255.067 169.007 15 + 273.076 5286.093 527 + 274.081 246.689 23 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000124.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000124.txt new file mode 100644 index 0000000..c424a0b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000124.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB000124 +RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 83 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin +CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: KEGG C00509 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0900000000-69d64a193ad59cc8263f +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 67.019 186.967 17 + 68.998 126.366 11 + 69.036 97.117 8 + 91.054 732.733 72 + 95.050 204.264 19 + 97.029 119.880 10 + 107.051 222.102 21 + 119.050 3386.787 337 + 123.044 394.715 38 + 147.044 2275.676 226 + 153.018 10000.000 999 + 154.023 356.697 34 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000125.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000125.txt new file mode 100644 index 0000000..2bed658 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000125.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-IPB_Halle-PB000125 +RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 83 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin +CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: KEGG C00509 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0gbc-9800000000-79055ba218dabe14501d +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 53.037 111.391 10 + 55.017 718.038 70 + 65.038 1125.168 111 + 67.018 1665.237 165 + 68.997 2395.872 238 + 69.035 1956.044 194 + 77.039 605.468 59 + 79.018 331.546 32 + 81.034 135.272 12 + 83.014 471.723 46 + 85.030 98.767 8 + 91.054 7753.953 774 + 92.058 168.025 15 + 92.999 114.286 10 + 95.050 921.201 91 + 97.029 914.232 90 + 107.049 644.063 63 + 111.011 382.203 37 + 115.054 299.384 28 + 119.050 5392.656 538 + 120.054 146.851 13 + 123.044 249.397 23 + 125.022 186.626 17 + 128.060 202.332 19 + 147.043 597.159 58 + 152.060 313.053 30 + 153.018 10000.000 999 + 154.024 440.901 43 + 157.068 101.153 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000126.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000126.txt new file mode 100644 index 0000000..b9793ff --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000126.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000126 +RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin chalcone +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N +CH$LINK: KEGG C06561 +CH$LINK: PUBCHEM CID:5280960 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090000000-f174e512861692b4e263 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 147.044 302.770 29 + 153.018 409.695 39 + 273.076 10000.000 999 + 274.084 213.352 20 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000127.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000127.txt new file mode 100644 index 0000000..68f53ec --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000127.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000127 +RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin chalcone +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N +CH$LINK: KEGG C06561 +CH$LINK: PUBCHEM CID:5280960 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udj-0920000000-1bfd55f600a901a79c87 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 107.051 123.057 11 + 119.051 510.497 50 + 123.045 397.422 38 + 147.044 6132.597 612 + 151.040 135.138 12 + 153.018 10000.000 999 + 154.022 137.643 12 + 179.038 144.125 13 + 189.058 175.654 16 + 273.076 4416.206 440 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000128.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000128.txt new file mode 100644 index 0000000..0d44f3d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000128.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000128 +RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin chalcone +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N +CH$LINK: KEGG C06561 +CH$LINK: PUBCHEM CID:5280960 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0900000000-79afec38b3dde07593f3 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 67.019 205.717 19 + 68.997 136.710 12 + 69.036 110.381 10 + 91.054 808.425 79 + 95.050 212.788 20 + 97.029 132.096 12 + 107.049 235.356 22 + 119.050 3510.532 350 + 123.044 378.937 36 + 147.044 2191.073 218 + 153.018 10000.000 999 + 154.022 179.639 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000129.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000129.txt new file mode 100644 index 0000000..ed682da --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000129.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-IPB_Halle-PB000129 +RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin chalcone +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N +CH$LINK: KEGG C06561 +CH$LINK: PUBCHEM CID:5280960 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0gbc-9700000000-ed15b50aa1d66f06bf42 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 53.038 124.462 11 + 55.016 793.018 78 + 65.038 1293.637 128 + 67.018 1798.217 178 + 68.997 2639.267 262 + 69.035 2154.246 214 + 77.039 673.682 66 + 79.018 364.942 35 + 81.036 138.277 12 + 83.014 494.182 48 + 85.029 110.770 10 + 91.054 8261.946 825 + 92.057 170.438 16 + 92.996 114.112 10 + 95.050 963.852 95 + 97.029 952.711 94 + 107.049 632.087 62 + 111.011 384.006 37 + 115.055 319.138 30 + 119.050 5375.093 536 + 120.054 127.779 11 + 123.044 232.409 22 + 125.022 185.888 17 + 128.061 167.715 15 + 147.043 565.486 55 + 152.061 290.171 28 + 153.018 10000.000 999 + 154.022 210.720 20 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000164.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000164.txt new file mode 100644 index 0000000..49d8703 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000164.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000164 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.03, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-160d6352ced9323d8a12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 287.055 10000.000 999 + 288.061 306.025 29 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000165.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000165.txt new file mode 100644 index 0000000..f1f5df0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000165.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000165 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.03, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-52fa8ec7c532a06c8428 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 153.018 93.478 8 + 287.055 10000.000 999 + 288.060 417.681 40 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000166.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000166.txt new file mode 100644 index 0000000..96871a6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000166.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-IPB_Halle-PB000166 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.03, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0fe0-0940000000-44ac005000d078497e5d +PK$NUM_PEAK: 66 +PK$PEAK: m/z int. rel.int. + 55.051 85.688 7 + 67.018 73.557 6 + 68.996 451.431 44 + 69.070 228.033 21 + 77.037 72.422 6 + 79.054 155.702 14 + 81.035 72.376 6 + 93.032 169.514 15 + 103.053 93.821 8 + 105.037 470.695 46 + 107.050 726.034 71 + 109.028 476.602 46 + 111.012 1125.852 111 + 115.052 214.630 20 + 117.068 160.382 15 + 119.047 203.271 19 + 121.028 5992.730 598 + 122.032 151.522 14 + 127.043 224.716 21 + 128.060 175.738 16 + 129.067 344.843 33 + 131.049 105.043 9 + 133.031 741.936 73 + 135.047 354.748 34 + 136.017 160.064 15 + 137.023 1808.723 179 + 139.053 121.945 11 + 141.070 251.022 24 + 143.051 113.448 10 + 145.060 544.298 53 + 147.045 1243.980 123 + 153.018 10000.000 999 + 154.021 240.073 23 + 155.059 152.794 14 + 157.065 1320.309 131 + 161.059 429.986 41 + 163.042 102.135 9 + 165.020 3316.674 330 + 166.027 176.420 16 + 167.052 105.452 9 + 169.068 143.707 13 + 171.046 671.967 66 + 173.059 120.763 11 + 175.057 239.891 22 + 183.034 574.284 56 + 184.053 133.939 12 + 185.063 981.372 97 + 189.058 231.304 22 + 197.062 211.404 20 + 201.056 114.584 10 + 203.059 347.933 33 + 213.059 2688.323 267 + 214.061 134.848 12 + 216.045 183.598 17 + 217.055 139.800 12 + 229.049 594.275 58 + 231.067 1167.197 115 + 241.053 1430.259 142 + 242.058 178.828 16 + 243.066 207.769 19 + 245.046 165.425 15 + 258.058 1884.144 187 + 259.067 711.495 70 + 269.053 224.080 21 + 287.055 8237.165 822 + 288.057 423.489 41 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000167.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000167.txt new file mode 100644 index 0000000..1298cfd --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000167.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-IPB_Halle-PB000167 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.03, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0v4i-2900000000-3974877b8590facbb784 +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 53.036 173.989 16 + 55.015 297.452 28 + 57.067 127.768 11 + 65.037 834.446 82 + 67.017 723.638 71 + 68.996 3909.490 389 + 70.062 116.257 10 + 77.037 1014.060 100 + 78.045 89.367 7 + 79.054 868.102 85 + 81.033 493.937 48 + 83.013 180.756 17 + 89.036 107.733 9 + 91.052 495.079 48 + 93.034 834.974 82 + 94.041 96.837 8 + 95.047 331.019 32 + 97.028 383.304 37 + 103.053 232.162 22 + 105.039 1017.575 100 + 106.043 154.569 14 + 107.049 1532.513 152 + 108.023 384.886 37 + 109.027 645.694 63 + 111.043 786.028 77 + 115.053 1760.984 175 + 116.058 133.831 12 + 117.065 319.508 30 + 119.051 910.369 90 + 121.030 7381.371 737 + 122.034 222.056 21 + 123.042 165.554 15 + 125.023 183.216 17 + 127.049 717.223 70 + 128.060 2321.617 231 + 129.064 988.577 97 + 131.049 655.097 64 + 132.053 101.230 9 + 133.029 212.127 20 + 134.032 106.063 9 + 135.046 212.478 20 + 136.014 320.650 31 + 137.022 1252.197 124 + 139.054 787.170 77 + 140.059 87.680 7 + 141.069 273.023 26 + 143.049 425.308 41 + 144.055 105.097 9 + 145.061 766.344 75 + 147.044 905.097 89 + 151.042 120.387 11 + 153.018 10000.000 999 + 154.022 317.838 30 + 155.059 676.626 66 + 156.060 107.645 9 + 157.066 2118.629 210 + 158.066 118.893 10 + 160.053 170.475 16 + 161.055 387.610 37 + 163.041 221.441 21 + 165.020 592.794 58 + 166.030 93.937 8 + 167.051 203.954 19 + 168.059 244.376 23 + 171.047 675.220 66 + 183.041 150.439 14 + 184.055 407.206 39 + 185.063 445.870 43 + 187.041 135.149 12 + 188.051 93.409 8 + 195.050 132.601 12 + 197.058 87.654 7 + 201.058 155.185 14 + 203.037 105.185 9 + 212.053 95.782 8 + 213.059 1355.888 134 + 216.044 252.636 24 + 229.052 1097.540 108 + 230.056 92.091 8 + 241.052 179.613 16 + 257.053 177.065 16 + 258.048 185.149 17 + 269.043 128.910 11 + 285.041 122.320 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000181.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000181.txt new file mode 100644 index 0000000..bad8df3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000181.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000181 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: KEGG C00389 +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009000000-8653f7bcf5d38cee7445 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 303.050 10000.000 999 + 304.062 382.766 37 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000201.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000201.txt new file mode 100644 index 0000000..78a81bc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000201.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000201 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: KEGG C00389 +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009000000-f3f724fc952cbc28c800 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 137.023 101.253 9 + 153.018 131.193 12 + 165.020 168.437 15 + 229.054 319.160 30 + 257.053 262.174 25 + 285.046 138.938 12 + 303.050 10000.000 999 + 304.061 513.409 50 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000202.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000202.txt new file mode 100644 index 0000000..dd06f6f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000202.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-IPB_Halle-PB000202 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: KEGG C00389 +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0ufr-0961000000-fb42c6414c6952f1e4b0 +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. + 55.017 115.258 10 + 68.997 355.712 34 + 81.034 133.255 12 + 93.034 279.499 26 + 95.052 311.033 30 + 105.045 169.875 15 + 107.056 162.207 15 + 109.028 800.470 79 + 110.035 114.867 10 + 111.009 1353.678 134 + 115.054 163.302 15 + 117.066 288.498 27 + 121.028 1878.717 186 + 123.043 631.299 62 + 127.042 393.427 38 + 129.066 106.182 9 + 131.047 273.944 26 + 133.045 256.416 24 + 135.044 458.842 44 + 137.024 6027.387 601 + 138.029 155.712 14 + 139.048 119.405 10 + 143.050 106.495 9 + 145.061 672.692 66 + 149.026 708.059 69 + 151.042 101.565 9 + 153.018 9139.280 912 + 154.023 202.973 19 + 155.050 1052.426 104 + 157.066 168.153 15 + 159.045 242.332 23 + 161.060 649.139 63 + 163.043 1215.180 120 + 165.020 3715.962 370 + 166.028 555.790 54 + 173.058 1428.013 141 + 177.041 419.562 40 + 179.037 378.404 36 + 183.042 1637.715 162 + 184.052 130.829 12 + 185.062 95.383 8 + 187.042 833.333 82 + 191.051 445.462 43 + 195.033 362.363 35 + 200.048 117.762 10 + 201.056 3853.678 384 + 202.059 155.164 14 + 203.038 116.588 10 + 205.047 410.407 40 + 207.033 214.789 20 + 211.042 441.862 43 + 213.057 216.041 20 + 215.038 208.842 19 + 217.051 130.282 12 + 219.056 777.699 76 + 228.043 791.862 78 + 229.050 10000.000 999 + 230.054 419.092 40 + 232.038 238.889 22 + 233.046 154.695 14 + 239.035 645.618 63 + 245.046 270.579 26 + 246.055 200.861 19 + 247.063 1023.474 101 + 257.050 4154.147 414 + 258.055 263.302 25 + 274.049 1035.211 102 + 275.056 176.682 16 + 285.038 1323.161 131 + 286.043 124.804 11 + 303.050 6905.321 689 + 304.054 323.787 31 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000221.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000221.txt new file mode 100644 index 0000000..9722012 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000221.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-IPB_Halle-PB000221 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: KEGG C00389 +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0zi0-1910000000-86be3c6959d182874340 +PK$NUM_PEAK: 87 +PK$PEAK: m/z int. rel.int. + 53.036 221.580 21 + 55.016 618.382 60 + 65.037 538.565 52 + 67.017 691.078 68 + 67.055 394.518 38 + 68.996 3052.943 304 + 77.038 517.065 50 + 79.053 149.557 13 + 81.034 1064.096 105 + 83.014 122.319 11 + 89.037 117.764 10 + 91.051 368.852 35 + 93.032 358.103 34 + 95.049 612.470 60 + 97.028 305.294 29 + 103.053 415.614 40 + 105.042 957.807 94 + 107.048 480.382 47 + 108.021 260.414 25 + 109.028 1324.778 131 + 110.035 194.571 18 + 111.013 745.499 73 + 113.036 140.150 13 + 115.053 1736.092 172 + 116.060 182.881 17 + 117.067 1443.160 143 + 119.045 235.421 22 + 121.029 2567.858 255 + 122.034 155.603 14 + 123.043 949.610 93 + 124.020 127.627 11 + 125.023 150.766 14 + 126.040 269.686 25 + 127.049 2195.646 218 + 128.060 614.485 60 + 129.060 236.092 22 + 131.047 1252.083 124 + 133.025 234.883 22 + 135.042 553.615 54 + 136.017 255.845 24 + 137.025 5318.463 530 + 138.030 154.260 14 + 139.051 325.585 31 + 141.036 130.073 12 + 143.050 198.065 18 + 144.056 194.034 18 + 145.062 2058.586 204 + 147.042 233.271 22 + 149.029 413.061 40 + 150.031 116.111 10 + 151.039 109.567 9 + 153.018 10000.000 999 + 154.025 285.004 27 + 155.051 5959.419 594 + 156.055 260.414 25 + 157.063 170.250 16 + 159.044 500.806 49 + 160.054 207.471 19 + 161.053 739.586 72 + 163.043 694.975 68 + 165.021 674.953 66 + 166.028 151.572 14 + 171.046 200.484 19 + 172.053 110.750 10 + 173.061 1874.496 186 + 176.049 119.887 10 + 177.036 365.359 35 + 179.037 562.886 55 + 183.047 1699.812 168 + 184.055 474.335 46 + 187.044 1112.738 110 + 191.049 169.712 15 + 200.049 481.188 47 + 201.058 1811.341 180 + 203.037 511.825 50 + 211.043 714.055 70 + 217.053 247.648 23 + 219.044 179.656 16 + 227.036 143.375 13 + 228.045 735.152 72 + 229.053 3732.867 372 + 230.056 176.969 16 + 232.040 155.335 14 + 239.036 333.378 32 + 245.049 416.823 40 + 257.053 488.847 47 + 285.041 267.670 25 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000241.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000241.txt new file mode 100644 index 0000000..009ec23 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000241.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000241 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.02.19, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: KEGG C00814 +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-b86a787abdddcc4cee12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 285.076 10000.000 999 + 286.093 315.614 30 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000261.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000261.txt new file mode 100644 index 0000000..c7d8dd1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000261.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000261 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.02.19, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: KEGG C00814 +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-7af822b8dad09b0ac6c8 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 123.043 199.286 18 + 149.023 212.234 20 + 152.010 375.205 36 + 153.018 112.829 10 + 229.084 613.633 60 + 242.054 263.134 25 + 253.048 380.860 37 + 269.043 219.676 20 + 270.052 801.310 79 + 285.058 10000.000 999 + 286.071 406.162 39 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000262.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000262.txt new file mode 100644 index 0000000..73f65d6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000262.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-IPB_Halle-PB000262 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.02.19, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: KEGG C00814 +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udl-0790000000-dfcd1ad0cd74fa25c9c6 +PK$NUM_PEAK: 80 +PK$PEAK: m/z int. rel.int. + 67.016 97.667 8 + 68.995 140.479 13 + 79.053 129.319 11 + 90.044 210.025 20 + 96.018 146.280 13 + 103.053 247.037 23 + 105.066 375.851 36 + 107.047 285.498 27 + 111.010 365.195 35 + 115.052 161.538 15 + 118.040 2940.101 293 + 119.047 305.801 29 + 121.036 970.996 96 + 123.040 2759.143 274 + 124.012 3203.026 319 + 129.064 120.555 11 + 130.042 266.961 25 + 131.049 275.599 26 + 132.052 206.810 19 + 133.062 1339.218 132 + 135.043 179.130 16 + 136.016 100.378 9 + 139.041 279.256 26 + 141.070 330.139 32 + 144.052 211.349 20 + 145.058 527.238 51 + 146.070 93.569 8 + 149.022 2870.744 286 + 151.041 90.794 8 + 152.009 7925.599 791 + 153.018 3543.506 353 + 155.058 187.768 17 + 157.062 178.499 16 + 158.038 2899.117 288 + 159.060 331.652 32 + 161.078 353.972 34 + 163.041 233.607 22 + 167.039 109.647 9 + 168.059 518.474 50 + 169.066 427.238 41 + 170.026 862.547 85 + 171.052 269.609 25 + 172.053 193.064 18 + 173.066 285.876 27 + 179.037 798.235 78 + 181.068 112.989 10 + 183.066 464.313 45 + 184.054 183.543 17 + 185.062 608.575 59 + 186.067 700.504 69 + 187.074 227.932 21 + 196.054 338.462 32 + 197.061 1752.837 174 + 198.068 234.615 22 + 199.062 150.063 14 + 200.049 226.734 21 + 201.067 433.417 42 + 211.066 384.174 37 + 212.056 210.908 20 + 213.057 7673.392 766 + 214.065 1450.820 144 + 215.068 115.826 10 + 216.045 417.528 40 + 224.049 382.409 37 + 225.056 1006.305 99 + 226.064 271.816 26 + 227.050 205.612 19 + 229.088 4713.115 470 + 230.091 149.433 13 + 241.052 3587.642 357 + 242.060 10000.000 999 + 243.064 373.392 36 + 252.047 824.086 81 + 253.054 4964.060 495 + 254.060 203.026 19 + 269.050 5451.450 544 + 270.058 4753.468 474 + 271.061 153.531 14 + 285.076 4378.310 436 + 286.080 162.421 15 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000263.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000263.txt new file mode 100644 index 0000000..1db00f8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000263.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-IPB_Halle-PB000263 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.02.19, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: KEGG C00814 +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03dl-1940000000-d6a0d7d5a724d4c6e1db +PK$NUM_PEAK: 89 +PK$PEAK: m/z int. rel.int. + 55.015 86.873 7 + 65.036 119.305 10 + 67.016 286.036 27 + 68.023 78.571 6 + 68.995 574.196 56 + 77.037 379.022 36 + 79.052 416.602 40 + 89.036 674.389 66 + 90.044 1797.941 178 + 91.051 231.403 22 + 95.048 144.595 13 + 96.018 754.183 74 + 102.044 433.526 42 + 103.052 531.210 52 + 105.065 225.611 21 + 107.046 95.302 8 + 108.022 260.296 25 + 111.009 378.829 36 + 115.052 1386.744 137 + 116.057 260.489 25 + 117.061 300.193 29 + 118.040 2758.044 274 + 119.046 247.876 23 + 121.037 1092.021 108 + 123.038 513.964 50 + 124.012 3942.729 393 + 125.020 109.588 9 + 127.049 208.172 19 + 128.058 561.519 55 + 129.063 675.676 66 + 130.041 1119.691 110 + 131.046 591.248 58 + 132.051 249.099 23 + 133.060 521.557 51 + 134.037 111.583 10 + 135.040 111.647 10 + 136.014 151.802 14 + 137.021 129.987 11 + 139.052 608.365 59 + 140.060 421.493 41 + 141.068 882.883 87 + 143.047 369.176 35 + 144.053 359.588 34 + 145.059 691.763 68 + 147.043 141.763 13 + 149.022 392.664 38 + 151.049 107.979 9 + 152.007 1464.607 145 + 153.018 2318.533 230 + 155.052 475.547 46 + 156.055 84.427 7 + 157.058 1028.314 101 + 158.040 2025.097 201 + 159.048 314.994 30 + 160.052 204.118 19 + 167.048 175.611 16 + 168.057 1088.159 107 + 169.064 600.965 59 + 170.024 186.165 17 + 171.044 1287.645 127 + 172.051 168.855 15 + 173.060 161.583 15 + 179.047 140.541 13 + 181.065 90.605 8 + 183.052 266.731 25 + 184.053 404.955 39 + 185.061 1949.807 193 + 186.067 583.269 57 + 187.049 164.543 15 + 195.047 205.277 19 + 196.053 267.439 25 + 197.060 1588.159 157 + 198.059 126.319 11 + 199.040 296.075 28 + 200.047 163.256 15 + 201.056 109.138 9 + 211.049 136.808 12 + 212.049 184.685 17 + 213.055 10000.000 999 + 214.061 830.116 82 + 216.043 571.879 56 + 224.047 259.717 24 + 225.054 723.295 71 + 227.036 230.245 22 + 229.081 159.588 14 + 241.050 4066.924 405 + 242.058 1175.676 116 + 253.052 894.466 88 + 269.048 1453.024 144 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000306.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000306.txt new file mode 100644 index 0000000..edfe37b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000306.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000306 +RECORD_TITLE: 4-Hydroxybenzoylcholine; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 222 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-Hydroxybenzoylcholine +CH$NAME: 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C12H18NO3]+ +CH$EXACT_MASS: 224.12867 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O +CH$IUPAC: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 +CH$LINK: INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:151252 +CH$LINK: COMPTOX DTXSID40198970 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00xr-0890000000-73b6957acc0721cd372a +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 165.055 9779.520 976 + 224.128 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000307.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000307.txt new file mode 100644 index 0000000..f529729 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000307.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000307 +RECORD_TITLE: 4-Hydroxybenzoylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 222 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-Hydroxybenzoylcholine +CH$NAME: 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C12H18NO3]+ +CH$EXACT_MASS: 224.12867 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O +CH$IUPAC: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 +CH$LINK: INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:151252 +CH$LINK: COMPTOX DTXSID40198970 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-014i-0900000000-e54b6698097ec9ced95b +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 121.029 1793.958 178 + 165.055 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000308.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000308.txt new file mode 100644 index 0000000..fcf1e35 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000308.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000308 +RECORD_TITLE: 4-Hydroxybenzoylcholine; LC-ESI-QTOF; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 222 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-Hydroxybenzoylcholine +CH$NAME: 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C12H18NO3]+ +CH$EXACT_MASS: 224.12867 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O +CH$IUPAC: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 +CH$LINK: INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:151252 +CH$LINK: COMPTOX DTXSID40198970 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00di-0900000000-3c8dce9d9b88dcc4be6f +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.038 229.400 21 + 93.033 471.448 46 + 121.030 10000.000 999 + 165.055 1150.161 114 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000309.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000309.txt new file mode 100644 index 0000000..534e9fd --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000309.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000309 +RECORD_TITLE: 4-Hydroxybenzoylcholine; LC-ESI-QTOF; MS2; CE:55 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 222 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-Hydroxybenzoylcholine +CH$NAME: 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C12H18NO3]+ +CH$EXACT_MASS: 224.12867 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O +CH$IUPAC: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 +CH$LINK: INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:151252 +CH$LINK: COMPTOX DTXSID40198970 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00di-7900000000-948cf79f530574c15b5a +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 65.038 4650.506 464 + 93.033 3629.700 361 + 121.031 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000310.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000310.txt new file mode 100644 index 0000000..aff9626 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000310.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000310 +RECORD_TITLE: Benzoylcholine; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 223 +COMMENT: CONFIDENCE confident structure +CH$NAME: Benzoylcholine +CH$NAME: 2-(benzoyloxy)ethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C12H18NO2]+ +CH$EXACT_MASS: 208.13375 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 +CH$LINK: INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:16632 +CH$LINK: COMPTOX DTXSID20176574 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0a4j-0890000000-4e08b05b520b50c38bf9 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 149.059 9629.512 961 + 208.133 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000311.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000311.txt new file mode 100644 index 0000000..f909a63 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000311.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000311 +RECORD_TITLE: Benzoylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 223 +COMMENT: CONFIDENCE confident structure +CH$NAME: Benzoylcholine +CH$NAME: 2-(benzoyloxy)ethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C12H18NO2]+ +CH$EXACT_MASS: 208.13375 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 +CH$LINK: INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:16632 +CH$LINK: COMPTOX DTXSID20176574 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0002-0900000000-deca02733cc63c767461 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 105.033 2496.518 248 + 149.059 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000312.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000312.txt new file mode 100644 index 0000000..359e5a3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000312.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000312 +RECORD_TITLE: Benzoylcholine; LC-ESI-QTOF; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 223 +COMMENT: CONFIDENCE confident structure +CH$NAME: Benzoylcholine +CH$NAME: 2-(benzoyloxy)ethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C12H18NO2]+ +CH$EXACT_MASS: 208.13375 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 +CH$LINK: INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:16632 +CH$LINK: COMPTOX DTXSID20176574 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0a4i-2900000000-e19ab5f30a7537975653 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.039 2976.260 296 + 105.034 10000.000 999 + 149.060 1206.164 119 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000313.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000313.txt new file mode 100644 index 0000000..e36c09b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000313.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000313 +RECORD_TITLE: Benzoylcholine; LC-ESI-QTOF; MS2; CE:55 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 223 +COMMENT: CONFIDENCE confident structure +CH$NAME: Benzoylcholine +CH$NAME: 2-(benzoyloxy)ethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C12H18NO2]+ +CH$EXACT_MASS: 208.13375 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 +CH$LINK: INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:16632 +CH$LINK: COMPTOX DTXSID20176574 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-004i-9300000000-e745ed72902c019b8f21 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 77.039 10000.000 999 + 105.034 4153.529 414 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000318.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000318.txt new file mode 100644 index 0000000..74f300b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000318.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000318 +RECORD_TITLE: Caffeoylcholine; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 225 +COMMENT: CONFIDENCE confident structure +CH$NAME: Caffeoylcholine +CH$NAME: 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C14H20NO4]+ +CH$EXACT_MASS: 266.13923 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O +CH$IUPAC: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1 +CH$LINK: INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:6440794 +CH$LINK: COMPTOX DTXSID301007395 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-066r-0090000000-56dee3198bd1de324e32 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 207.066 6198.892 618 + 266.143 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000319.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000319.txt new file mode 100644 index 0000000..1be1d05 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000319.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000319 +RECORD_TITLE: Caffeoylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 225 +COMMENT: CONFIDENCE confident structure +CH$NAME: Caffeoylcholine +CH$NAME: 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C14H20NO4]+ +CH$EXACT_MASS: 266.13923 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O +CH$IUPAC: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1 +CH$LINK: INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:6440794 +CH$LINK: COMPTOX DTXSID301007395 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0a4i-0190000000-17ce995eaa627ca150ed +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 163.041 1340.988 133 + 207.066 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000320.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000320.txt new file mode 100644 index 0000000..38fd8f3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000320.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000320 +RECORD_TITLE: Caffeoylcholine; LC-ESI-QTOF; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 225 +COMMENT: CONFIDENCE confident structure +CH$NAME: Caffeoylcholine +CH$NAME: 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C14H20NO4]+ +CH$EXACT_MASS: 266.13923 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O +CH$IUPAC: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1 +CH$LINK: INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:6440794 +CH$LINK: COMPTOX DTXSID301007395 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-03di-0910000000-ed1ee4e29e3fb21df068 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 107.049 203.390 19 + 117.033 1719.128 170 + 130.064 101.695 9 + 135.044 3176.755 316 + 145.029 3544.794 353 + 147.013 251.816 24 + 163.041 10000.000 999 + 207.066 2401.937 239 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000321.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000321.txt new file mode 100644 index 0000000..1a98f02 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000321.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000321 +RECORD_TITLE: Caffeoylcholine; LC-ESI-QTOF; MS2; CE:55 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 225 +COMMENT: CONFIDENCE confident structure +CH$NAME: Caffeoylcholine +CH$NAME: 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C14H20NO4]+ +CH$EXACT_MASS: 266.13923 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O +CH$IUPAC: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1 +CH$LINK: INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:6440794 +CH$LINK: COMPTOX DTXSID301007395 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00kr-1900000000-907474f5937c8b214b8e +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 89.040 3261.494 325 + 107.048 1178.161 116 + 117.035 10000.000 999 + 130.070 387.931 37 + 135.043 7873.564 786 + 145.029 3620.690 361 + 163.040 3462.644 345 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000343.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000343.txt new file mode 100644 index 0000000..40b0bab --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000343.txt @@ -0,0 +1,29 @@ +ACCESSION: MSBNK-IPB_Halle-PB000343 +RECORD_TITLE: Nicotinoylcholine; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 231 +COMMENT: CONFIDENCE confident structure +CH$NAME: Nicotinoylcholine +CH$NAME: trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C11H17N2O2]+ +CH$EXACT_MASS: 209.12900 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1 +CH$IUPAC: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1 +CH$LINK: INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:199845 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0pb9-0590000000-4fc6bfcb0be78d95228d +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 150.052 6606.892 659 + 209.124 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000344.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000344.txt new file mode 100644 index 0000000..83b3833 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000344.txt @@ -0,0 +1,29 @@ +ACCESSION: MSBNK-IPB_Halle-PB000344 +RECORD_TITLE: Nicotinoylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 231 +COMMENT: CONFIDENCE confident structure +CH$NAME: Nicotinoylcholine +CH$NAME: trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C11H17N2O2]+ +CH$EXACT_MASS: 209.12900 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1 +CH$IUPAC: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1 +CH$LINK: INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:199845 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0udi-0900000000-b903a1add1b20092a4f1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 106.029 2803.363 279 + 150.052 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000345.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000345.txt new file mode 100644 index 0000000..45f5e3a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000345.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000345 +RECORD_TITLE: Nicotinoylcholine; LC-ESI-QTOF; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 231 +COMMENT: CONFIDENCE confident structure +CH$NAME: Nicotinoylcholine +CH$NAME: trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C11H17N2O2]+ +CH$EXACT_MASS: 209.12900 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1 +CH$IUPAC: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1 +CH$LINK: INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:199845 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0a4i-1900000000-d1fa419e0ddb410025fc +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 78.034 1894.749 188 + 106.029 10000.000 999 + 150.052 1583.131 157 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000346.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000346.txt new file mode 100644 index 0000000..e851b7c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000346.txt @@ -0,0 +1,29 @@ +ACCESSION: MSBNK-IPB_Halle-PB000346 +RECORD_TITLE: Nicotinoylcholine; LC-ESI-QTOF; MS2; CE:55 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 231 +COMMENT: CONFIDENCE confident structure +CH$NAME: Nicotinoylcholine +CH$NAME: trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C11H17N2O2]+ +CH$EXACT_MASS: 209.12900 +CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CN=CC=C1 +CH$IUPAC: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1 +CH$LINK: INCHIKEY ZMPGJEYFRZCHQC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:199845 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-004i-9300000000-c7ebc3aaeb3036141461 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 78.034 10000.000 999 + 106.029 3908.352 389 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000347.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000347.txt new file mode 100644 index 0000000..b2d2804 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000347.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000347 +RECORD_TITLE: Acetylcholine; LC-ESI-QTOF; MS2; CE:20 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 232 +COMMENT: CONFIDENCE confident structure +CH$NAME: Acetylcholine +CH$NAME: 2-acetyloxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C7H16NO2]+ +CH$EXACT_MASS: 146.11810 +CH$SMILES: CC(=O)OCC[N+](C)(C)C +CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 +CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: KEGG C01996 +CH$LINK: PUBCHEM CID:187 +CH$LINK: COMPTOX DTXSID8075334 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-000i-9000000000-1be58612df9c1eef1282 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 43.017 164.368 15 + 60.080 589.106 57 + 87.041 10000.000 999 + 146.115 939.226 92 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000348.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000348.txt new file mode 100644 index 0000000..815479d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000348.txt @@ -0,0 +1,29 @@ +ACCESSION: MSBNK-IPB_Halle-PB000348 +RECORD_TITLE: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 233 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cinnamoylcholine +CH$NAME: trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C14H20NO2]+ +CH$EXACT_MASS: 234.14940 +CH$SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +CH$LINK: INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N +CH$LINK: PUBCHEM CID:21363188 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-003r-0890000000-0ecc72b62e7e17bd8628 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 175.076 9437.890 942 + 234.152 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000349.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000349.txt new file mode 100644 index 0000000..5fba3c9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000349.txt @@ -0,0 +1,29 @@ +ACCESSION: MSBNK-IPB_Halle-PB000349 +RECORD_TITLE: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 233 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cinnamoylcholine +CH$NAME: trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C14H20NO2]+ +CH$EXACT_MASS: 234.14940 +CH$SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +CH$LINK: INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N +CH$LINK: PUBCHEM CID:21363188 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-004i-0900000000-7789a80db3f39f7be5c5 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 131.050 2008.986 199 + 175.076 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000350.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000350.txt new file mode 100644 index 0000000..8729d7d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000350.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000350 +RECORD_TITLE: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 233 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cinnamoylcholine +CH$NAME: trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C14H20NO2]+ +CH$EXACT_MASS: 234.14940 +CH$SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +CH$LINK: INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N +CH$LINK: PUBCHEM CID:21363188 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0f89-0900000000-6997048cf3db3f700a6f +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 103.055 6885.082 687 + 131.050 10000.000 999 + 175.077 1647.123 163 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000351.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000351.txt new file mode 100644 index 0000000..89bf3f5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000351.txt @@ -0,0 +1,29 @@ +ACCESSION: MSBNK-IPB_Halle-PB000351 +RECORD_TITLE: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE:55 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 233 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cinnamoylcholine +CH$NAME: trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium +CH$COMPOUND_CLASS: Natural Product; choline ester +CH$FORMULA: [C14H20NO2]+ +CH$EXACT_MASS: 234.14940 +CH$SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ +CH$LINK: INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N +CH$LINK: PUBCHEM CID:21363188 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0udi-0900000000-b76ee2e6244611013c48 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 103.055 10000.000 999 + 131.049 1776.958 176 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000352.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000352.txt new file mode 100644 index 0000000..deceb60 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000352.txt @@ -0,0 +1,29 @@ +ACCESSION: MSBNK-IPB_Halle-PB000352 +RECORD_TITLE: 4-Coumaroylcholine; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 234 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-Coumaroylcholine +CH$NAME: 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C14H20NO3]+ +CH$EXACT_MASS: 250.14432 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=C(C=C1)O +CH$IUPAC: InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1 +CH$LINK: INCHIKEY WRLCNNSWESNISL-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:6440550 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0udl-0890000000-50c67d8b965ba5885e57 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 191.071 9167.712 915 + 250.145 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000353.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000353.txt new file mode 100644 index 0000000..8581207 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000353.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000353 +RECORD_TITLE: 4-Coumaroylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 234 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-Coumaroylcholine +CH$NAME: 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C14H20NO3]+ +CH$EXACT_MASS: 250.14432 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=C(C=C1)O +CH$IUPAC: InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1 +CH$LINK: INCHIKEY WRLCNNSWESNISL-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:6440550 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0006-0900000000-867178d2511b0c7a2c5d +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 119.053 246.277 23 + 147.045 2127.653 211 + 191.071 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000354.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000354.txt new file mode 100644 index 0000000..e491b92 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000354.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000354 +RECORD_TITLE: 4-Coumaroylcholine; LC-ESI-QTOF; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 234 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-Coumaroylcholine +CH$NAME: 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C14H20NO3]+ +CH$EXACT_MASS: 250.14432 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=C(C=C1)O +CH$IUPAC: InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1 +CH$LINK: INCHIKEY WRLCNNSWESNISL-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:6440550 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00kb-0900000000-925e433fc799c3ad2943 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.052 585.269 57 + 119.050 5738.244 572 + 147.045 10000.000 999 + 191.071 1559.207 154 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000384.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000384.txt new file mode 100644 index 0000000..bf5de6e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000384.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000384 +RECORD_TITLE: Sinapoylcholine; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 244 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sinapoylcholine +CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C16H24NO5]+ +CH$EXACT_MASS: 310.16545 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC +CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 +CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O +CH$LINK: KEGG C00933 +CH$LINK: PUBCHEM CID:5280385 +CH$LINK: COMPTOX DTXSID10171957 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0ik9-0069000000-dae71e5c3cb5e8c98d01 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 251.093 7303.142 729 + 310.165 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000385.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000385.txt new file mode 100644 index 0000000..e9d3c4c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000385.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000385 +RECORD_TITLE: Sinapoylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 244 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sinapoylcholine +CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C16H24NO5]+ +CH$EXACT_MASS: 310.16545 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC +CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 +CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O +CH$LINK: KEGG C00933 +CH$LINK: PUBCHEM CID:5280385 +CH$LINK: COMPTOX DTXSID10171957 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0udi-0090000000-689b623cad4015ad4305 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 175.040 222.377 21 + 207.067 275.654 26 + 251.092 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000386.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000386.txt new file mode 100644 index 0000000..76faff7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000386.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000386 +RECORD_TITLE: Sinapoylcholine; LC-ESI-QTOF; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 244 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sinapoylcholine +CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; phenolic choline ester +CH$FORMULA: [C16H24NO5]+ +CH$EXACT_MASS: 310.16545 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC +CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 +CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O +CH$LINK: KEGG C00933 +CH$LINK: PUBCHEM CID:5280385 +CH$LINK: COMPTOX DTXSID10171957 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0kdi-0980000000-e85059fdfaf38b65fbf3 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 119.047 717.949 70 + 147.039 2884.615 287 + 175.037 10000.000 999 + 207.065 5653.846 564 + 251.092 6807.692 679 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000387.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000387.txt new file mode 100644 index 0000000..993e278 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000387.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000387 +RECORD_TITLE: Alanine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 245 +COMMENT: CONFIDENCE confident structure +CH$NAME: Alanine +CH$NAME: 2-aminopropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO2 +CH$EXACT_MASS: 89.04768 +CH$SMILES: CC(C(=O)O)N +CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) +CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-UHFFFAOYSA-N +CH$LINK: KEGG C00041 +CH$LINK: PUBCHEM CID:602 +CH$LINK: COMPTOX DTXSID6031255 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9000000000-7316581ed9372eeedde0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 44.049 6108.021 609 + 90.056 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000388.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000388.txt new file mode 100644 index 0000000..475b2ad --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000388.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000388 +RECORD_TITLE: Valine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 246 +COMMENT: CONFIDENCE confident structure +CH$NAME: Valine +CH$NAME: 2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: CC(C)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N +CH$LINK: KEGG C00183 +CH$LINK: PUBCHEM CID:1182 +CH$LINK: COMPTOX DTXSID70859522 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-01b9-5900000000-cb4e7bfd595dddb15381 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.082 5857.235 584 + 118.090 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000389.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000389.txt new file mode 100644 index 0000000..46dea65 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000389.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000389 +RECORD_TITLE: Valine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 246 +COMMENT: CONFIDENCE confident structure +CH$NAME: Valine +CH$NAME: 2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: CC(C)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N +CH$LINK: KEGG C00183 +CH$LINK: PUBCHEM CID:1182 +CH$LINK: COMPTOX DTXSID70859522 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-05fr-9000000000-c3e6c9d813e91302060b +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 44.051 40.346 3 + 53.042 59.814 4 + 55.057 6304.527 629 + 57.060 371.575 36 + 59.051 151.081 14 + 72.082 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000390.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000390.txt new file mode 100644 index 0000000..fab29d2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000390.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB000390 +RECORD_TITLE: Valine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 246 +COMMENT: CONFIDENCE confident structure +CH$NAME: Valine +CH$NAME: 2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: CC(C)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N +CH$LINK: KEGG C00183 +CH$LINK: PUBCHEM CID:1182 +CH$LINK: COMPTOX DTXSID70859522 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-9000000000-4ea48e5cb13221409784 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 39.023 412.006 40 + 41.040 137.650 12 + 42.035 606.447 59 + 43.019 62.611 5 + 44.051 221.184 21 + 45.036 456.369 44 + 53.042 578.759 56 + 55.057 10000.000 999 + 56.052 1386.883 137 + 57.060 5040.194 503 + 58.067 29.732 1 + 59.052 567.275 55 + 72.082 1830.824 182 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000391.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000391.txt new file mode 100644 index 0000000..c6e214e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000391.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB000391 +RECORD_TITLE: Valine; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 246 +COMMENT: CONFIDENCE confident structure +CH$NAME: Valine +CH$NAME: 2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: CC(C)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-UHFFFAOYSA-N +CH$LINK: KEGG C00183 +CH$LINK: PUBCHEM CID:1182 +CH$LINK: COMPTOX DTXSID70859522 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-9000000000-b36441ffab237837721c +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 37.007 53.489 4 + 38.013 57.604 4 + 39.024 2260.533 225 + 41.040 908.492 89 + 42.035 6719.881 670 + 43.019 666.557 65 + 44.051 668.203 65 + 44.997 500.329 49 + 45.035 1204.740 119 + 53.042 1231.896 122 + 55.057 5221.363 521 + 56.052 10000.000 999 + 57.060 9470.046 946 + 58.067 236.998 22 + 59.051 334.101 32 + 69.034 25.510 1 + 72.084 315.997 30 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000392.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000392.txt new file mode 100644 index 0000000..d001cde --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000392.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000392 +RECORD_TITLE: Leucine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 247 +COMMENT: CONFIDENCE confident structure +CH$NAME: Leucine +CH$NAME: 2-amino-4-methylpentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: CC(C)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N +CH$LINK: KEGG C00123 +CH$LINK: PUBCHEM CID:857 +CH$LINK: COMPTOX DTXSID00859050 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-9100000000-5c9c34467c6dfc48536c +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 86.099 10000.000 999 + 132.106 1358.701 134 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000393.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000393.txt new file mode 100644 index 0000000..6162b0d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000393.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB000393 +RECORD_TITLE: Leucine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 247 +COMMENT: CONFIDENCE confident structure +CH$NAME: Leucine +CH$NAME: 2-amino-4-methylpentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: CC(C)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N +CH$LINK: KEGG C00123 +CH$LINK: PUBCHEM CID:857 +CH$LINK: COMPTOX DTXSID00859050 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-9000000000-f34b46cb8fb87529bdf4 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 39.023 26.564 1 + 41.040 270.615 26 + 43.056 916.887 90 + 44.052 2182.625 217 + 55.057 41.120 3 + 57.072 16.375 0 + 58.068 10.674 0 + 62.933 44.031 3 + 69.073 405.255 39 + 73.066 50.460 4 + 86.099 10000.000 999 + 132.104 13.464 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000394.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000394.txt new file mode 100644 index 0000000..e67551c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000394.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PB000394 +RECORD_TITLE: Leucine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 247 +COMMENT: CONFIDENCE confident structure +CH$NAME: Leucine +CH$NAME: 2-amino-4-methylpentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: CC(C)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY ROHFNLRQFUQHCH-UHFFFAOYSA-N +CH$LINK: KEGG C00123 +CH$LINK: PUBCHEM CID:857 +CH$LINK: COMPTOX DTXSID00859050 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9000000000-b3dd318079998826e948 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 39.024 811.197 80 + 41.040 4917.192 490 + 42.029 10.392 0 + 43.019 42.216 3 + 43.055 6050.529 604 + 44.052 10000.000 999 + 45.034 127.947 11 + 53.046 70.793 6 + 55.021 502.046 49 + 55.057 757.290 74 + 56.053 138.988 12 + 57.061 194.843 18 + 58.046 23.381 1 + 59.051 30.525 2 + 62.932 175.359 16 + 67.060 23.381 1 + 69.072 252.647 24 + 73.030 77.288 6 + 73.066 85.731 7 + 86.100 554.004 54 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000395.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000395.txt new file mode 100644 index 0000000..4255ef8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000395.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000395 +RECORD_TITLE: Isoleucine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 248 +COMMENT: CONFIDENCE confident structure +CH$NAME: Isoleucine +CH$NAME: 2-amino-3-methylpentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: CCC(C)C(C(=O)O)N +CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: KEGG C00407 +CH$LINK: PUBCHEM CID:791 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001r-5900000000-e881c9d3a0915892d38b +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 86.099 6193.986 618 + 132.104 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000396.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000396.txt new file mode 100644 index 0000000..3463e8e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000396.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000396 +RECORD_TITLE: Isoleucine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 248 +COMMENT: CONFIDENCE confident structure +CH$NAME: Isoleucine +CH$NAME: 2-amino-3-methylpentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: CCC(C)C(C(=O)O)N +CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: KEGG C00407 +CH$LINK: PUBCHEM CID:791 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-9100000000-86db4653452734c7ee02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 69.073 265.925 25 + 86.099 10000.000 999 + 132.106 1143.400 113 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000397.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000397.txt new file mode 100644 index 0000000..6d1b641 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000397.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB000397 +RECORD_TITLE: Isoleucine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 248 +COMMENT: CONFIDENCE confident structure +CH$NAME: Isoleucine +CH$NAME: 2-amino-3-methylpentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: CCC(C)C(C(=O)O)N +CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: KEGG C00407 +CH$LINK: PUBCHEM CID:791 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kr-9000000000-b5193c14ac1b83a826f8 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 39.024 32.643 2 + 41.040 290.220 28 + 44.052 1223.310 121 + 45.036 70.102 6 + 55.058 40.848 3 + 56.053 42.097 3 + 57.059 206.739 19 + 58.067 218.869 20 + 59.052 28.362 1 + 62.931 14.805 0 + 67.058 48.340 3 + 69.073 5043.078 503 + 71.075 12.486 0 + 73.067 67.427 5 + 86.099 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000398.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000398.txt new file mode 100644 index 0000000..56a2003 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000398.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PB000398 +RECORD_TITLE: Isoleucine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 248 +COMMENT: CONFIDENCE confident structure +CH$NAME: Isoleucine +CH$NAME: 2-amino-3-methylpentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: CCC(C)C(C(=O)O)N +CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: KEGG C00407 +CH$LINK: PUBCHEM CID:791 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4l-9000000000-fe2b891ad2e6f480f0e0 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 39.023 1392.007 138 + 41.040 5256.698 524 + 42.036 338.273 32 + 43.054 282.892 27 + 44.052 10000.000 999 + 45.035 1863.494 185 + 53.042 164.646 15 + 55.057 779.823 76 + 56.052 5737.165 572 + 57.060 8766.651 875 + 58.067 1414.459 140 + 59.051 240.982 23 + 62.933 92.800 8 + 67.057 317.318 30 + 69.073 5349.498 533 + 70.068 466.996 45 + 71.074 303.847 29 + 73.067 160.156 15 + 86.099 2132.914 212 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000399.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000399.txt new file mode 100644 index 0000000..ede5a46 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000399.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000399 +RECORD_TITLE: Serine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 249 +COMMENT: CONFIDENCE confident structure +CH$NAME: Serine +CH$NAME: 2-amino-3-hydroxypropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO3 +CH$EXACT_MASS: 105.04259 +CH$SMILES: C(C(C(=O)O)N)O +CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +CH$LINK: INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N +CH$LINK: KEGG C00065 +CH$LINK: PUBCHEM CID:617 +CH$LINK: COMPTOX DTXSID70859325 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-4900000000-3f93120669caa8042e73 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 60.045 4381.398 437 + 70.030 30.923 2 + 88.040 1028.660 101 + 106.050 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000400.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000400.txt new file mode 100644 index 0000000..ea6d9d0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000400.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000400 +RECORD_TITLE: Serine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 249 +COMMENT: CONFIDENCE confident structure +CH$NAME: Serine +CH$NAME: 2-amino-3-hydroxypropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO3 +CH$EXACT_MASS: 105.04259 +CH$SMILES: C(C(C(=O)O)N)O +CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +CH$LINK: INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N +CH$LINK: KEGG C00065 +CH$LINK: PUBCHEM CID:617 +CH$LINK: COMPTOX DTXSID70859325 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-9100000000-0f9a39d1f5d7189dbec0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 42.035 213.855 20 + 60.045 10000.000 999 + 70.030 592.798 58 + 88.040 1885.168 187 + 106.052 2172.093 216 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000401.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000401.txt new file mode 100644 index 0000000..1ac940a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000401.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000401 +RECORD_TITLE: Serine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 249 +COMMENT: CONFIDENCE confident structure +CH$NAME: Serine +CH$NAME: 2-amino-3-hydroxypropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO3 +CH$EXACT_MASS: 105.04259 +CH$SMILES: C(C(C(=O)O)N)O +CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +CH$LINK: INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N +CH$LINK: KEGG C00065 +CH$LINK: PUBCHEM CID:617 +CH$LINK: COMPTOX DTXSID70859325 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-9000000000-948720369b4759232b19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 42.035 1019.795 100 + 43.019 71.373 6 + 60.045 10000.000 999 + 70.030 801.021 79 + 88.041 797.017 78 + 106.053 215.321 20 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000402.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000402.txt new file mode 100644 index 0000000..f7ef237 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000402.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000402 +RECORD_TITLE: Serine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 249 +COMMENT: CONFIDENCE confident structure +CH$NAME: Serine +CH$NAME: 2-amino-3-hydroxypropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO3 +CH$EXACT_MASS: 105.04259 +CH$SMILES: C(C(C(=O)O)N)O +CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +CH$LINK: INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N +CH$LINK: KEGG C00065 +CH$LINK: PUBCHEM CID:617 +CH$LINK: COMPTOX DTXSID70859325 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03dl-9000000000-ab6a722fc111a67e6756 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 42.035 5519.001 550 + 43.019 839.881 82 + 60.045 10000.000 999 + 70.030 261.039 25 + 88.040 103.604 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000403.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000403.txt new file mode 100644 index 0000000..9b1f90b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000403.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000403 +RECORD_TITLE: Threonine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 250 +COMMENT: CONFIDENCE confident structure +CH$NAME: Threonine +CH$NAME: 2-amino-3-hydroxybutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H9NO3 +CH$EXACT_MASS: 119.05824 +CH$SMILES: CC(C(C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: KEGG C00188 +CH$LINK: PUBCHEM CID:205 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-2900000000-f6611e960c630fb6b46d +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.051 171.322 16 + 74.061 2911.815 290 + 102.056 2147.335 213 + 120.067 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000404.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000404.txt new file mode 100644 index 0000000..610cc68 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000404.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000404 +RECORD_TITLE: Threonine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 250 +COMMENT: CONFIDENCE confident structure +CH$NAME: Threonine +CH$NAME: 2-amino-3-hydroxybutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H9NO3 +CH$EXACT_MASS: 119.05824 +CH$SMILES: CC(C(C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: KEGG C00188 +CH$LINK: PUBCHEM CID:205 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9400000000-a2b9e7dbbd9595a62299 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.051 3277.874 326 + 57.034 164.388 15 + 74.061 10000.000 999 + 84.045 784.601 77 + 102.056 4089.234 407 + 120.067 2790.682 278 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000405.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000405.txt new file mode 100644 index 0000000..b1692ee --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000405.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000405 +RECORD_TITLE: Threonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 250 +COMMENT: CONFIDENCE confident structure +CH$NAME: Threonine +CH$NAME: 2-amino-3-hydroxybutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H9NO3 +CH$EXACT_MASS: 119.05824 +CH$SMILES: CC(C(C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: KEGG C00188 +CH$LINK: PUBCHEM CID:205 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-05fr-9000000000-077d5904642b539dd681 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 46.030 104.227 9 + 56.051 8738.873 872 + 57.034 838.678 82 + 58.067 65.827 5 + 74.061 10000.000 999 + 84.045 935.779 92 + 102.056 1393.856 138 + 120.067 274.903 26 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000406.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000406.txt new file mode 100644 index 0000000..a830fc0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000406.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000406 +RECORD_TITLE: Threonine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 250 +COMMENT: CONFIDENCE confident structure +CH$NAME: Threonine +CH$NAME: 2-amino-3-hydroxybutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H9NO3 +CH$EXACT_MASS: 119.05824 +CH$SMILES: CC(C(C(=O)O)N)O +CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N +CH$LINK: KEGG C00188 +CH$LINK: PUBCHEM CID:205 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-9000000000-f4a2167e804c7ce9bbc6 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 46.030 222.948 21 + 56.051 10000.000 999 + 57.034 2002.574 199 + 58.029 68.508 5 + 58.066 65.439 5 + 74.061 2676.666 266 + 84.046 121.176 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000407.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000407.txt new file mode 100644 index 0000000..d8240a1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000407.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000407 +RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 251 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylalanine +CH$NAME: 2-amino-3-phenylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amiono acid +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.07898 +CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N +CH$LINK: KEGG C00079 +CH$LINK: PUBCHEM CID:6140 +CH$LINK: COMPTOX DTXSID4040763 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-6ca8e29805bf8d189cf2 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 103.055 132.601 12 + 107.050 68.184 5 + 120.083 10000.000 999 + 121.085 48.797 3 + 131.050 344.203 33 + 149.060 392.862 38 + 166.089 2433.026 242 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000408.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000408.txt new file mode 100644 index 0000000..0cdef66 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000408.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000408 +RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 251 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylalanine +CH$NAME: 2-amino-3-phenylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amiono acid +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.07898 +CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N +CH$LINK: KEGG C00079 +CH$LINK: PUBCHEM CID:6140 +CH$LINK: COMPTOX DTXSID4040763 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-69b2bf3d6d4d6984237b +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 79.055 83.644 7 + 93.071 136.084 12 + 103.056 1514.958 150 + 107.051 247.872 23 + 120.083 10000.000 999 + 121.085 90.228 8 + 131.050 116.517 10 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000409.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000409.txt new file mode 100644 index 0000000..4ffac7a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000409.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB000409 +RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 251 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylalanine +CH$NAME: 2-amino-3-phenylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amiono acid +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.07898 +CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N +CH$LINK: KEGG C00079 +CH$LINK: PUBCHEM CID:6140 +CH$LINK: COMPTOX DTXSID4040763 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-2900000000-2865cb7faeead8764cb4 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 64.929 69.905 5 + 65.039 34.661 2 + 77.038 1835.433 182 + 79.054 900.313 89 + 80.051 57.817 4 + 91.055 996.869 98 + 93.070 670.502 66 + 95.051 260.103 25 + 102.047 318.066 30 + 103.056 10000.000 999 + 104.058 126.702 11 + 105.049 182.771 17 + 107.051 73.837 6 + 118.067 225.297 21 + 119.073 190.199 18 + 120.083 3411.636 340 + 121.085 52.428 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000410.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000410.txt new file mode 100644 index 0000000..2c4d126 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000410.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000410 +RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 252 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyrosine +CH$NAME: 2-amino-3-(4-hydroxyphenyl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C9H11NO3 +CH$EXACT_MASS: 181.07389 +CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O +CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: KEGG C00082 +CH$LINK: PUBCHEM CID:1153 +CH$LINK: COMPTOX DTXSID50859040 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-a721f71823371bc41597 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 136.076 1140.971 113 + 165.056 2787.377 277 + 182.082 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000411.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000411.txt new file mode 100644 index 0000000..13901a0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000411.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000411 +RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 252 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyrosine +CH$NAME: 2-amino-3-(4-hydroxyphenyl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C9H11NO3 +CH$EXACT_MASS: 181.07389 +CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O +CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: KEGG C00082 +CH$LINK: PUBCHEM CID:1153 +CH$LINK: COMPTOX DTXSID50859040 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014r-0900000000-c823b2767ec56c4ff5eb +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 119.052 443.169 43 + 123.046 1023.469 101 + 136.075 8226.782 821 + 147.043 858.180 84 + 165.056 10000.000 999 + 182.082 3587.249 357 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000412.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000412.txt new file mode 100644 index 0000000..952386e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000412.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000412 +RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 252 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyrosine +CH$NAME: 2-amino-3-(4-hydroxyphenyl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C9H11NO3 +CH$EXACT_MASS: 181.07389 +CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O +CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: KEGG C00082 +CH$LINK: PUBCHEM CID:1153 +CH$LINK: COMPTOX DTXSID50859040 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kr-0900000000-87801ed16c51bc9eea00 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 91.055 379.651 36 + 95.050 152.512 14 + 119.052 2022.695 201 + 121.066 129.015 11 + 123.043 3869.339 385 + 136.076 10000.000 999 + 137.076 212.706 20 + 147.045 2050.390 204 + 165.057 3566.153 355 + 182.082 222.460 21 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000413.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000413.txt new file mode 100644 index 0000000..0e7ef02 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000413.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-IPB_Halle-PB000413 +RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 252 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyrosine +CH$NAME: 2-amino-3-(4-hydroxyphenyl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C9H11NO3 +CH$EXACT_MASS: 181.07389 +CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O +CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: KEGG C00082 +CH$LINK: PUBCHEM CID:1153 +CH$LINK: COMPTOX DTXSID50859040 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00rf-6900000000-cfd732390ff643f7c6d8 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 43.019 36.726 2 + 65.039 44.097 3 + 67.055 27.622 1 + 77.039 500.879 49 + 81.071 57.420 4 + 91.054 10000.000 999 + 92.057 146.946 13 + 93.070 138.509 12 + 94.063 54.622 4 + 95.050 4451.871 444 + 96.054 53.201 4 + 103.056 360.949 35 + 105.046 37.836 2 + 107.050 520.374 51 + 108.081 73.140 6 + 109.066 345.540 33 + 117.058 27.977 1 + 118.067 418.902 40 + 119.052 6940.857 693 + 120.053 115.550 10 + 121.066 139.264 12 + 123.045 6345.789 633 + 124.048 90.060 8 + 136.076 5449.988 543 + 137.073 146.946 13 + 147.045 594.136 58 + 165.055 78.691 6 + 166.988 64.037 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000414.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000414.txt new file mode 100644 index 0000000..00223f3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000414.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-IPB_Halle-PB000414 +RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 252 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyrosine +CH$NAME: 2-amino-3-(4-hydroxyphenyl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C9H11NO3 +CH$EXACT_MASS: 181.07389 +CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O +CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: KEGG C00082 +CH$LINK: PUBCHEM CID:1153 +CH$LINK: COMPTOX DTXSID50859040 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9200000000-a6ce35121db3a9efce0a +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 43.019 35.425 2 + 51.025 44.123 3 + 55.020 29.036 1 + 65.039 538.335 52 + 67.055 115.922 10 + 77.039 2008.477 199 + 78.043 37.133 2 + 79.055 95.648 8 + 81.070 91.220 8 + 91.054 10000.000 999 + 92.057 177.916 16 + 93.062 77.429 6 + 94.044 108.521 9 + 95.050 3722.482 371 + 96.054 53.359 4 + 103.056 178.391 16 + 105.046 119.718 10 + 107.049 1315.030 130 + 108.070 63.987 5 + 109.066 165.391 15 + 117.060 92.042 8 + 118.066 196.989 18 + 119.052 1530.143 152 + 120.057 60.919 5 + 123.043 632.275 62 + 136.076 303.391 29 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000415.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000415.txt new file mode 100644 index 0000000..6538f86 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000415.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000415 +RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 253 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tryptophan +CH$NAME: 2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.08988 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N +CH$LINK: KEGG C00078 +CH$LINK: PUBCHEM CID:1148 +CH$LINK: COMPTOX DTXSID0021418 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-6498c5755ea113ab1f07 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.071 76.827 6 + 118.068 60.239 5 + 132.081 95.535 8 + 144.082 94.911 8 + 146.062 695.809 68 + 149.025 544.338 53 + 159.094 258.980 24 + 188.073 10000.000 999 + 189.077 170.866 16 + 205.100 1050.574 104 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000416.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000416.txt new file mode 100644 index 0000000..be04c5d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000416.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-IPB_Halle-PB000416 +RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 253 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tryptophan +CH$NAME: 2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.08988 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N +CH$LINK: KEGG C00078 +CH$LINK: PUBCHEM CID:1148 +CH$LINK: COMPTOX DTXSID0021418 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-9f9642c36e9b23a79341 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 57.072 120.025 11 + 74.024 81.010 7 + 87.045 74.101 6 + 91.054 71.256 6 + 115.055 161.749 15 + 117.065 270.259 26 + 118.067 2576.201 256 + 119.069 38.879 2 + 121.030 86.158 7 + 127.055 41.453 3 + 130.066 277.304 26 + 132.081 964.128 95 + 142.066 336.503 32 + 143.075 387.575 37 + 144.082 1980.276 197 + 145.079 73.424 6 + 146.061 10000.000 999 + 147.065 189.791 17 + 149.025 763.770 75 + 159.094 1007.613 99 + 160.082 143.055 13 + 170.061 766.073 75 + 188.073 2945.352 293 + 189.078 75.456 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000417.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000417.txt new file mode 100644 index 0000000..2ae5989 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000417.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-IPB_Halle-PB000417 +RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 253 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tryptophan +CH$NAME: 2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.08988 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N +CH$LINK: KEGG C00078 +CH$LINK: PUBCHEM CID:1148 +CH$LINK: COMPTOX DTXSID0021418 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0900000000-1c32b0f03d6d382e25e9 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 65.039 91.488 8 + 74.024 173.099 16 + 89.037 87.070 7 + 90.045 47.563 3 + 91.055 1934.243 192 + 93.035 89.669 7 + 103.057 179.597 16 + 105.072 152.827 14 + 115.054 3286.550 327 + 116.058 580.377 57 + 117.060 2928.395 291 + 118.066 10000.000 999 + 119.069 205.848 19 + 121.031 184.016 17 + 127.053 281.481 27 + 128.052 226.901 21 + 130.066 1395.192 138 + 131.072 143.210 13 + 132.081 1484.081 147 + 140.050 111.501 10 + 141.058 51.202 4 + 142.066 1270.955 126 + 143.075 3100.455 309 + 144.081 1014.425 100 + 145.067 107.342 9 + 146.062 1273.294 126 + 149.025 101.365 9 + 155.061 114.360 10 + 159.093 152.567 14 + 170.061 310.331 30 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000418.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000418.txt new file mode 100644 index 0000000..c2ec9eb --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000418.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-IPB_Halle-PB000418 +RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 253 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tryptophan +CH$NAME: 2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.08988 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-UHFFFAOYSA-N +CH$LINK: KEGG C00078 +CH$LINK: PUBCHEM CID:1148 +CH$LINK: COMPTOX DTXSID0021418 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-2900000000-3cbedaee9e938c7636bd +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 65.039 438.734 42 + 74.024 100.712 9 + 77.038 449.152 43 + 79.053 56.144 4 + 89.039 1346.877 133 + 90.046 797.592 78 + 91.055 6520.808 651 + 92.058 171.326 16 + 93.056 108.815 9 + 95.052 35.886 2 + 101.040 126.179 11 + 102.046 177.114 16 + 103.057 864.733 85 + 104.054 140.649 13 + 105.071 309.081 29 + 106.064 55.565 4 + 113.039 62.511 5 + 114.047 151.647 14 + 115.054 10000.000 999 + 116.058 1871.853 186 + 117.058 6930.602 692 + 118.066 3762.227 375 + 119.067 104.764 9 + 126.046 82.769 7 + 127.054 266.829 25 + 128.050 562.598 55 + 129.052 103.027 9 + 130.066 2492.331 248 + 131.071 251.201 24 + 132.081 381.432 37 + 140.052 378.538 36 + 141.058 331.655 32 + 142.066 1855.067 184 + 143.075 2292.643 228 + 144.080 175.956 16 + 146.059 57.880 4 + 155.063 62.511 5 + 158.087 34.728 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000419.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000419.txt new file mode 100644 index 0000000..8a3320b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000419.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000419 +RECORD_TITLE: Arginine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 254 +COMMENT: CONFIDENCE confident structure +CH$NAME: Arginine +CH$NAME: 2-amino-5-(diaminomethylideneamino)pentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H14N4O2 +CH$EXACT_MASS: 174.11168 +CH$SMILES: C(CC(C(=O)O)N)CN=C(N)N +CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +CH$LINK: INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N +CH$LINK: KEGG C00062 +CH$LINK: PUBCHEM CID:232 +CH$LINK: COMPTOX DTXSID8022618 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-02or-6900000000-98449aaa9836075e40a1 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 60.056 6660.718 665 + 70.066 10000.000 999 + 72.081 727.884 71 + 97.078 121.909 11 + 98.061 89.922 7 + 98.987 126.611 11 + 112.087 895.029 88 + 113.073 119.335 10 + 114.104 217.562 20 + 115.089 240.523 23 + 116.073 7999.005 798 + 130.097 2939.577 292 + 141.068 109.347 9 + 157.110 395.792 38 + 158.094 2475.589 246 + 175.120 7862.063 785 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000420.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000420.txt new file mode 100644 index 0000000..ac2d2ef --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000420.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000420 +RECORD_TITLE: Arginine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 254 +COMMENT: CONFIDENCE confident structure +CH$NAME: Arginine +CH$NAME: 2-amino-5-(diaminomethylideneamino)pentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H14N4O2 +CH$EXACT_MASS: 174.11168 +CH$SMILES: C(CC(C(=O)O)N)CN=C(N)N +CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +CH$LINK: INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N +CH$LINK: KEGG C00062 +CH$LINK: PUBCHEM CID:232 +CH$LINK: COMPTOX DTXSID8022618 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9200000000-c4aafb1a16b33b3ac690 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 60.057 3185.358 317 + 70.066 10000.000 999 + 71.051 169.949 15 + 72.081 486.220 47 + 112.087 367.108 35 + 116.073 2233.184 222 + 130.097 1142.874 113 + 158.094 331.419 32 + 175.120 409.288 39 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000421.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000421.txt new file mode 100644 index 0000000..ca5d22b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000421.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000421 +RECORD_TITLE: Arginine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 254 +COMMENT: CONFIDENCE confident structure +CH$NAME: Arginine +CH$NAME: 2-amino-5-(diaminomethylideneamino)pentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H14N4O2 +CH$EXACT_MASS: 174.11168 +CH$SMILES: C(CC(C(=O)O)N)CN=C(N)N +CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) +CH$LINK: INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N +CH$LINK: KEGG C00062 +CH$LINK: PUBCHEM CID:232 +CH$LINK: COMPTOX DTXSID8022618 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-3fd1325c8804b803517f +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 60.056 1746.939 173 + 70.066 10000.000 999 + 71.049 268.482 25 + 72.080 308.356 29 + 112.087 138.938 12 + 116.073 544.149 53 + 130.097 430.498 42 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000422.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000422.txt new file mode 100644 index 0000000..82a9a6b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000422.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000422 +RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 255 +COMMENT: CONFIDENCE confident structure +CH$NAME: Histidine +CH$NAME: 2-amino-3-(3H-imidazol-4-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H9N3O2 +CH$EXACT_MASS: 155.06948 +CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +CH$LINK: INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N +CH$LINK: KEGG C00135 +CH$LINK: PUBCHEM CID:773 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0bt9-0900000000-7248ecc83ccdfcc285d1 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 83.059 78.723 6 + 95.060 393.053 38 + 110.070 7631.046 762 + 112.086 33.034 2 + 138.065 32.586 2 + 156.074 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000423.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000423.txt new file mode 100644 index 0000000..503a13f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000423.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000423 +RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 255 +COMMENT: CONFIDENCE confident structure +CH$NAME: Histidine +CH$NAME: 2-amino-3-(3H-imidazol-4-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H9N3O2 +CH$EXACT_MASS: 155.06948 +CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +CH$LINK: INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N +CH$LINK: KEGG C00135 +CH$LINK: PUBCHEM CID:773 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-3900000000-fabf0346c834e207c5f2 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.050 101.729 9 + 68.049 141.667 13 + 81.044 106.853 9 + 82.052 547.526 53 + 83.059 1585.460 157 + 93.044 1152.322 114 + 95.060 938.013 92 + 110.070 10000.000 999 + 111.054 99.619 8 + 156.074 200.443 19 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000424.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000424.txt new file mode 100644 index 0000000..8927783 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000424.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB000424 +RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 255 +COMMENT: CONFIDENCE confident structure +CH$NAME: Histidine +CH$NAME: 2-amino-3-(3H-imidazol-4-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H9N3O2 +CH$EXACT_MASS: 155.06948 +CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +CH$LINK: INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N +CH$LINK: KEGG C00135 +CH$LINK: PUBCHEM CID:773 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9200000000-76e4a95a45c6a12b687d +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 41.039 131.391 12 + 54.034 212.070 20 + 55.042 168.734 15 + 56.049 3321.654 331 + 66.033 352.220 34 + 67.040 61.316 5 + 68.048 875.939 86 + 69.044 145.683 13 + 81.044 1584.528 157 + 82.052 4161.172 415 + 83.059 10000.000 999 + 93.044 6074.408 606 + 95.060 1136.416 112 + 110.070 7513.715 750 + 111.054 176.571 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000425.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000425.txt new file mode 100644 index 0000000..17175dc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000425.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000425 +RECORD_TITLE: Histidine; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 255 +COMMENT: CONFIDENCE confident structure +CH$NAME: Histidine +CH$NAME: 2-amino-3-(3H-imidazol-4-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H9N3O2 +CH$EXACT_MASS: 155.06948 +CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +CH$LINK: INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N +CH$LINK: KEGG C00135 +CH$LINK: PUBCHEM CID:773 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-053r-9000000000-96b5607e6af60298ad9f +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 39.022 177.667 16 + 41.038 399.716 38 + 42.034 128.914 11 + 43.041 81.664 7 + 54.034 1709.206 169 + 55.042 1057.124 104 + 56.049 10000.000 999 + 66.032 1671.378 166 + 67.040 177.257 16 + 68.048 815.410 80 + 69.044 426.345 41 + 81.044 4700.452 469 + 82.052 6963.279 695 + 83.059 8693.515 868 + 93.044 4902.836 489 + 95.060 416.376 40 + 110.070 1452.197 144 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000426.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000426.txt new file mode 100644 index 0000000..dded52c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000426.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000426 +RECORD_TITLE: Lysine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 256 +COMMENT: CONFIDENCE confident structure +CH$NAME: Lysine +CH$NAME: 2,6-diaminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H14N2O2 +CH$EXACT_MASS: 146.10553 +CH$SMILES: C(CCN)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +CH$LINK: INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N +CH$LINK: KEGG C00047 +CH$LINK: PUBCHEM CID:866 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-8031c460403001d0490c +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 84.082 234.254 22 + 129.102 177.829 16 + 130.086 2584.747 257 + 147.113 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000427.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000427.txt new file mode 100644 index 0000000..b13215b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000427.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000427 +RECORD_TITLE: Lysine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 256 +COMMENT: CONFIDENCE confident structure +CH$NAME: Lysine +CH$NAME: 2,6-diaminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H14N2O2 +CH$EXACT_MASS: 146.10553 +CH$SMILES: C(CCN)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +CH$LINK: INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N +CH$LINK: KEGG C00047 +CH$LINK: PUBCHEM CID:866 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-3900000000-2f197dcca0f8c23009be +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 84.082 6368.273 635 + 101.110 122.130 11 + 102.094 63.605 5 + 129.102 443.972 43 + 130.086 10000.000 999 + 147.113 3765.696 375 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000428.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000428.txt new file mode 100644 index 0000000..a9a2f59 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000428.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000428 +RECORD_TITLE: Lysine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 256 +COMMENT: CONFIDENCE confident structure +CH$NAME: Lysine +CH$NAME: 2,6-diaminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H14N2O2 +CH$EXACT_MASS: 146.10553 +CH$SMILES: C(CCN)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +CH$LINK: INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N +CH$LINK: KEGG C00047 +CH$LINK: PUBCHEM CID:866 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9200000000-75ce14082d38b6589d4a +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.051 53.446 4 + 67.056 65.007 5 + 84.082 10000.000 999 + 85.066 66.939 5 + 102.094 58.875 4 + 112.077 49.933 3 + 129.104 82.076 7 + 130.087 2543.877 253 + 147.113 172.648 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000429.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000429.txt new file mode 100644 index 0000000..907d5e9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000429.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB000429 +RECORD_TITLE: Lysine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 256 +COMMENT: CONFIDENCE confident structure +CH$NAME: Lysine +CH$NAME: 2,6-diaminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H14N2O2 +CH$EXACT_MASS: 146.10553 +CH$SMILES: C(CCN)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +CH$LINK: INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N +CH$LINK: KEGG C00047 +CH$LINK: PUBCHEM CID:866 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9000000000-0ecbf1ff77a05e3f57d8 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 41.040 24.960 1 + 42.035 44.082 3 + 55.056 131.005 12 + 56.051 1216.074 120 + 57.071 57.206 4 + 65.040 30.522 2 + 67.055 524.550 51 + 69.059 48.311 3 + 74.024 92.715 8 + 82.067 35.371 2 + 84.082 10000.000 999 + 85.066 65.457 5 + 95.050 31.349 2 + 112.077 20.455 1 + 130.087 45.714 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000430.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000430.txt new file mode 100644 index 0000000..7008581 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000430.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PB000430 +RECORD_TITLE: Lysine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 256 +COMMENT: CONFIDENCE confident structure +CH$NAME: Lysine +CH$NAME: 2,6-diaminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H14N2O2 +CH$EXACT_MASS: 146.10553 +CH$SMILES: C(CCN)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) +CH$LINK: INCHIKEY KDXKERNSBIXSRK-UHFFFAOYSA-N +CH$LINK: KEGG C00047 +CH$LINK: PUBCHEM CID:866 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-053r-9000000000-32e2cff52e2d6e5a232c +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 39.023 44.441 3 + 41.040 193.129 18 + 42.036 201.926 19 + 43.043 38.786 2 + 53.041 20.850 1 + 54.037 23.134 1 + 55.056 766.748 75 + 56.051 5647.649 563 + 57.071 150.859 14 + 65.039 199.070 18 + 67.055 1283.873 127 + 68.051 81.513 7 + 69.059 401.282 39 + 70.065 13.252 0 + 71.051 23.877 1 + 74.025 111.388 10 + 77.040 17.079 0 + 82.066 136.522 12 + 84.082 10000.000 999 + 85.067 26.962 1 + 91.054 20.964 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000431.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000431.txt new file mode 100644 index 0000000..4266ff9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000431.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000431 +RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 257 +COMMENT: CONFIDENCE confident structure +CH$NAME: Citrulline +CH$NAME: 2-amino-5-(carbamoylamino)pentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13N3O3 +CH$EXACT_MASS: 175.09569 +CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N +CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N +CH$LINK: KEGG C00327 +CH$LINK: PUBCHEM CID:833 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-056r-0900000000-4a5fc0dfc372dbdce3da +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 113.071 43.231 3 + 115.089 35.267 2 + 130.097 64.512 5 + 133.096 64.058 5 + 158.094 67.857 5 + 159.078 5159.509 514 + 176.102 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000432.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000432.txt new file mode 100644 index 0000000..a2cebfc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000432.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000432 +RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 257 +COMMENT: CONFIDENCE confident structure +CH$NAME: Citrulline +CH$NAME: 2-amino-5-(carbamoylamino)pentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13N3O3 +CH$EXACT_MASS: 175.09569 +CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N +CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N +CH$LINK: KEGG C00327 +CH$LINK: PUBCHEM CID:833 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0900000000-c800e48d8d5133420e1f +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 70.067 416.314 40 + 113.071 1020.930 101 + 114.055 149.915 13 + 115.087 543.473 53 + 116.073 277.446 26 + 130.097 140.582 13 + 133.097 135.171 12 + 141.068 77.642 6 + 158.093 42.992 3 + 159.078 10000.000 999 + 176.106 1674.300 166 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000433.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000433.txt new file mode 100644 index 0000000..dd5c1d5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000433.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000433 +RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 257 +COMMENT: CONFIDENCE confident structure +CH$NAME: Citrulline +CH$NAME: 2-amino-5-(carbamoylamino)pentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13N3O3 +CH$EXACT_MASS: 175.09569 +CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N +CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N +CH$LINK: KEGG C00327 +CH$LINK: PUBCHEM CID:833 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0c00-2900000000-aaab7c0facde78c204d1 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 70.067 5512.757 550 + 86.061 93.424 8 + 87.093 100.524 9 + 96.046 46.329 3 + 97.078 165.649 15 + 113.071 8347.338 833 + 114.055 1441.042 143 + 115.087 1833.380 182 + 116.073 1489.771 147 + 130.099 87.447 7 + 131.081 49.700 3 + 133.096 98.940 8 + 141.068 280.373 27 + 142.050 193.641 18 + 149.024 47.912 3 + 159.078 10000.000 999 + 176.106 183.680 17 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000434.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000434.txt new file mode 100644 index 0000000..e1a1db1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000434.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-IPB_Halle-PB000434 +RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 257 +COMMENT: CONFIDENCE confident structure +CH$NAME: Citrulline +CH$NAME: 2-amino-5-(carbamoylamino)pentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13N3O3 +CH$EXACT_MASS: 175.09569 +CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N +CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N +CH$LINK: KEGG C00327 +CH$LINK: PUBCHEM CID:833 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0229-8900000000-5d67f9e4981d705aee40 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 68.051 44.823 3 + 70.067 10000.000 999 + 71.054 80.965 7 + 74.024 18.973 0 + 84.045 42.580 3 + 86.060 272.549 26 + 87.093 38.190 2 + 88.076 38.434 2 + 96.046 129.983 11 + 97.076 89.500 7 + 98.061 49.993 3 + 99.045 26.777 1 + 113.071 6954.547 694 + 114.055 1118.584 110 + 115.087 543.002 53 + 116.073 784.189 77 + 141.066 75.551 6 + 142.050 86.428 7 + 149.023 34.093 2 + 159.078 1414.545 140 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000435.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000435.txt new file mode 100644 index 0000000..7768307 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000435.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000435 +RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 257 +COMMENT: CONFIDENCE confident structure +CH$NAME: Citrulline +CH$NAME: 2-amino-5-(carbamoylamino)pentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13N3O3 +CH$EXACT_MASS: 175.09569 +CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N +CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) +CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N +CH$LINK: KEGG C00327 +CH$LINK: PUBCHEM CID:833 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9200000000-d7e01c5e4b59d200d770 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 68.051 77.239 6 + 70.066 10000.000 999 + 71.056 96.642 8 + 86.061 233.467 22 + 96.046 99.546 8 + 113.071 2231.322 222 + 114.055 344.148 33 + 115.088 74.818 6 + 116.073 179.988 16 + 159.078 91.018 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000436.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000436.txt new file mode 100644 index 0000000..90af4ad --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000436.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000436 +RECORD_TITLE: Cysteine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 258 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cysteine +CH$NAME: 2-amino-3-sulfanylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO2S +CH$EXACT_MASS: 121.01975 +CH$SMILES: C(C(C(=O)O)N)S +CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +CH$LINK: INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N +CH$LINK: KEGG C00097 +CH$LINK: PUBCHEM CID:594 +CH$LINK: COMPTOX DTXSID5046988 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-63006506bfb87f1af5d6 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 76.022 955.399 94 + 86.990 170.631 16 + 105.001 1125.482 111 + 122.029 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000437.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000437.txt new file mode 100644 index 0000000..60ec501 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000437.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000437 +RECORD_TITLE: Cysteine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 258 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cysteine +CH$NAME: 2-amino-3-sulfanylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO2S +CH$EXACT_MASS: 121.01975 +CH$SMILES: C(C(C(=O)O)N)S +CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +CH$LINK: INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N +CH$LINK: KEGG C00097 +CH$LINK: PUBCHEM CID:594 +CH$LINK: COMPTOX DTXSID5046988 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-056r-9500000000-f162f0f0e76fc5e48fae +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.996 1129.763 111 + 76.022 10000.000 999 + 86.990 3512.590 350 + 88.040 83.328 7 + 105.001 4796.933 478 + 122.029 3485.418 347 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000438.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000438.txt new file mode 100644 index 0000000..1f1b364 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000438.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000438 +RECORD_TITLE: Cysteine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 258 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cysteine +CH$NAME: 2-amino-3-sulfanylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO2S +CH$EXACT_MASS: 121.01975 +CH$SMILES: C(C(C(=O)O)N)S +CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +CH$LINK: INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N +CH$LINK: KEGG C00097 +CH$LINK: PUBCHEM CID:594 +CH$LINK: COMPTOX DTXSID5046988 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-056r-9000000000-77447a65a05a453318b9 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.997 5400.308 539 + 70.030 69.634 5 + 76.023 10000.000 999 + 86.990 2969.172 295 + 88.041 78.181 6 + 105.003 1701.180 169 + 122.029 188.843 17 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000439.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000439.txt new file mode 100644 index 0000000..db8b8b5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000439.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000439 +RECORD_TITLE: Cysteine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 258 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cysteine +CH$NAME: 2-amino-3-sulfanylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C3H7NO2S +CH$EXACT_MASS: 121.01975 +CH$SMILES: C(C(C(=O)O)N)S +CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +CH$LINK: INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N +CH$LINK: KEGG C00097 +CH$LINK: PUBCHEM CID:594 +CH$LINK: COMPTOX DTXSID5046988 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-9000000000-9154dd5d04eb63d96507 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 42.034 127.898 11 + 43.043 238.775 22 + 57.988 115.740 10 + 58.996 10000.000 999 + 76.023 3573.973 356 + 86.990 342.966 33 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000440.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000440.txt new file mode 100644 index 0000000..cf4d726 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000440.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000440 +RECORD_TITLE: Methionine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 259 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.05105 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +CH$LINK: KEGG C00073 +CH$LINK: PUBCHEM CID:876 +CH$LINK: COMPTOX DTXSID9020821 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0900000000-c9263687f6e32445137a +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 102.056 151.989 14 + 104.055 1986.626 197 + 133.033 2114.738 210 + 150.058 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000441.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000441.txt new file mode 100644 index 0000000..321509d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000441.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000441 +RECORD_TITLE: Methionine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 259 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.05105 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +CH$LINK: KEGG C00073 +CH$LINK: PUBCHEM CID:876 +CH$LINK: COMPTOX DTXSID9020821 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-1900000000-83702a37901ca71b058c +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.051 2555.826 254 + 61.012 474.891 46 + 74.060 248.884 23 + 102.056 1695.451 168 + 104.054 10000.000 999 + 133.033 6680.047 667 + 150.058 4239.102 422 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000442.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000442.txt new file mode 100644 index 0000000..98633a5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000442.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000442 +RECORD_TITLE: Methionine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 259 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.05105 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +CH$LINK: KEGG C00073 +CH$LINK: PUBCHEM CID:876 +CH$LINK: COMPTOX DTXSID9020821 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0zfr-9800000000-9f63601c65b44c2e05da +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.051 10000.000 999 + 61.012 4386.144 437 + 74.060 797.180 78 + 84.045 421.276 41 + 85.029 328.632 31 + 87.027 1070.069 106 + 102.056 2456.457 244 + 104.055 7997.174 798 + 133.033 4378.210 436 + 150.054 655.364 64 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000443.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000443.txt new file mode 100644 index 0000000..f561bf6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000443.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000443 +RECORD_TITLE: Methionine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 259 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.05105 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +CH$LINK: KEGG C00073 +CH$LINK: PUBCHEM CID:876 +CH$LINK: COMPTOX DTXSID9020821 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-08fr-9000000000-56a9aa89915835ec0897 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 44.980 146.915 13 + 56.051 9257.332 924 + 58.996 120.518 11 + 61.012 10000.000 999 + 74.024 1072.721 106 + 84.045 332.943 32 + 85.027 239.688 22 + 87.027 846.809 83 + 102.056 356.401 34 + 104.055 367.673 35 + 133.033 174.275 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000444.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000444.txt new file mode 100644 index 0000000..8abcaf1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000444.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000444 +RECORD_TITLE: Cystine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 260 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cystine +CH$NAME: 2-amino-3-(2-amino-3-hydroxy-3-oxopropyl)disulfanylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H12N2O4S2 +CH$EXACT_MASS: 240.02385 +CH$SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +CH$LINK: INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N +CH$LINK: KEGG C00491 +CH$LINK: PUBCHEM CID:595 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-0090000000-af3f7f01ab3650406cbd +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 151.984 239.318 22 + 154.000 54.425 4 + 195.024 94.251 8 + 241.031 10000.000 999 + 242.033 99.614 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000446.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000446.txt new file mode 100644 index 0000000..6853c7e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000446.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-IPB_Halle-PB000446 +RECORD_TITLE: Cystine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 260 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cystine +CH$NAME: 2-amino-3-(2-amino-3-hydroxy-3-oxopropyl)disulfanylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H12N2O4S2 +CH$EXACT_MASS: 240.02385 +CH$SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +CH$LINK: INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N +CH$LINK: KEGG C00491 +CH$LINK: PUBCHEM CID:595 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uk9-0910000000-283df2d1c0bf1d91f325 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 57.073 50.369 4 + 69.073 88.328 7 + 71.087 45.922 3 + 73.029 37.428 2 + 74.025 1348.340 133 + 83.087 71.604 6 + 84.962 164.378 15 + 88.040 135.577 12 + 90.056 76.648 6 + 97.104 81.360 7 + 111.118 42.140 3 + 120.012 4791.392 478 + 121.015 38.623 2 + 121.103 42.936 3 + 122.028 3389.697 337 + 136.972 94.831 8 + 137.038 72.666 6 + 139.113 43.268 3 + 151.984 10000.000 999 + 152.986 95.760 8 + 154.000 739.271 72 + 178.000 353.310 34 + 195.025 950.368 94 + 205.993 69.414 5 + 224.004 130.733 12 + 241.031 2338.193 232 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000447.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000447.txt new file mode 100644 index 0000000..3506014 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000447.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-IPB_Halle-PB000447 +RECORD_TITLE: Cystine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 260 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cystine +CH$NAME: 2-amino-3-(2-amino-3-hydroxy-3-oxopropyl)disulfanylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H12N2O4S2 +CH$EXACT_MASS: 240.02385 +CH$SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +CH$LINK: INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N +CH$LINK: KEGG C00491 +CH$LINK: PUBCHEM CID:595 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-7900000000-17b6b9fe3f119730262f +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 55.021 85.174 7 + 55.058 119.768 10 + 57.072 87.931 7 + 58.997 35.834 2 + 67.057 43.965 3 + 69.073 229.750 21 + 71.086 46.446 3 + 73.029 305.277 29 + 74.024 9784.583 977 + 75.025 66.982 5 + 76.023 336.839 32 + 78.970 54.440 4 + 79.056 26.738 1 + 81.073 50.305 4 + 83.087 93.444 8 + 84.962 369.365 35 + 86.993 109.431 9 + 88.040 182.615 17 + 90.056 11.439 0 + 92.018 470.527 46 + 93.072 53.613 4 + 95.087 41.622 3 + 97.103 75.389 6 + 102.984 70.290 6 + 105.003 341.800 33 + 105.982 49.341 3 + 107.995 71.943 6 + 120.012 10000.000 999 + 121.015 96.200 8 + 121.102 42.725 3 + 122.028 3090.260 308 + 136.974 181.788 17 + 151.984 1954.877 194 + 154.000 60.229 5 + 177.997 64.639 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000448.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000448.txt new file mode 100644 index 0000000..aa5366e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000448.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PB000448 +RECORD_TITLE: Cystine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 260 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cystine +CH$NAME: 2-amino-3-(2-amino-3-hydroxy-3-oxopropyl)disulfanylpropanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H12N2O4S2 +CH$EXACT_MASS: 240.02385 +CH$SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N +CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) +CH$LINK: INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N +CH$LINK: KEGG C00491 +CH$LINK: PUBCHEM CID:595 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9200000000-bbc54abecad93085c207 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 41.039 46.032 3 + 42.037 19.180 0 + 43.056 54.038 4 + 46.031 50.869 4 + 47.993 107.575 9 + 55.021 154.441 14 + 55.057 209.480 19 + 57.072 89.729 7 + 58.997 129.591 11 + 59.052 26.685 1 + 62.931 28.520 1 + 64.932 19.680 0 + 67.057 69.215 5 + 69.073 177.958 16 + 70.031 19.013 0 + 73.029 339.071 32 + 74.017 10000.000 999 + 75.018 75.553 6 + 76.023 482.338 47 + 77.042 15.678 0 + 78.970 76.220 6 + 79.057 51.036 4 + 81.071 33.857 2 + 83.087 38.360 2 + 84.962 349.244 33 + 86.992 206.478 19 + 88.040 43.697 3 + 91.057 42.863 3 + 92.018 285.200 27 + 93.073 43.530 3 + 95.087 28.687 1 + 97.104 12.175 0 + 102.985 52.537 4 + 105.003 250.509 24 + 105.980 33.523 2 + 107.089 11.675 0 + 107.996 19.680 0 + 120.012 2292.104 228 + 121.016 22.516 1 + 122.028 274.692 26 + 151.986 45.032 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000449.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000449.txt new file mode 100644 index 0000000..8234205 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000449.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000449 +RECORD_TITLE: Proline; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 261 +COMMENT: CONFIDENCE confident structure +CH$NAME: Proline +CH$NAME: pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H9NO2 +CH$EXACT_MASS: 115.06333 +CH$SMILES: C1CC(NC1)C(=O)O +CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +CH$LINK: INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N +CH$LINK: KEGG C00148 +CH$LINK: PUBCHEM CID:614 +CH$LINK: COMPTOX DTXSID9041104 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0900000000-c4b889ece4c7b298c7b4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.067 692.263 68 + 116.075 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000450.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000450.txt new file mode 100644 index 0000000..cb39c19 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000450.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000450 +RECORD_TITLE: Proline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 261 +COMMENT: CONFIDENCE confident structure +CH$NAME: Proline +CH$NAME: pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H9NO2 +CH$EXACT_MASS: 115.06333 +CH$SMILES: C1CC(NC1)C(=O)O +CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +CH$LINK: INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N +CH$LINK: KEGG C00148 +CH$LINK: PUBCHEM CID:614 +CH$LINK: COMPTOX DTXSID9041104 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-01b9-8900000000-000cb5f6ae87b559450a +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.067 9347.925 933 + 116.075 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000451.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000451.txt new file mode 100644 index 0000000..f3bbda8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000451.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000451 +RECORD_TITLE: Proline; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 261 +COMMENT: CONFIDENCE confident structure +CH$NAME: Proline +CH$NAME: pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H9NO2 +CH$EXACT_MASS: 115.06333 +CH$SMILES: C1CC(NC1)C(=O)O +CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +CH$LINK: INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N +CH$LINK: KEGG C00148 +CH$LINK: PUBCHEM CID:614 +CH$LINK: COMPTOX DTXSID9041104 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-91b526c5c2fc8d4096f6 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 39.023 372.369 36 + 41.040 1135.096 112 + 42.036 1259.219 124 + 43.054 1667.566 165 + 44.051 291.419 28 + 53.042 436.230 42 + 68.053 991.186 98 + 70.067 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000452.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000452.txt new file mode 100644 index 0000000..af055ee --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000452.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000452 +RECORD_TITLE: Aspartic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 262 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aspartic acid +CH$NAME: 2-aminobutanedioic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H7NO4 +CH$EXACT_MASS: 133.03751 +CH$SMILES: C(C(C(=O)O)N)C(=O)O +CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +CH$LINK: INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N +CH$LINK: KEGG C00049 +CH$LINK: PUBCHEM CID:424 +CH$LINK: COMPTOX DTXSID30859003 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-1900000000-7e4e3f8ab0f046237116 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 74.023 535.615 52 + 88.037 2393.553 238 + 116.034 3199.589 318 + 134.043 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000453.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000453.txt new file mode 100644 index 0000000..7845d91 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000453.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000453 +RECORD_TITLE: Aspartic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 262 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aspartic acid +CH$NAME: 2-aminobutanedioic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H7NO4 +CH$EXACT_MASS: 133.03751 +CH$SMILES: C(C(C(=O)O)N)C(=O)O +CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +CH$LINK: INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N +CH$LINK: KEGG C00049 +CH$LINK: PUBCHEM CID:424 +CH$LINK: COMPTOX DTXSID30859003 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0079-9300000000-39d63d0ff6bf5fe99557 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 43.018 89.142 7 + 46.028 610.067 60 + 70.027 436.068 42 + 74.023 8521.225 851 + 88.037 10000.000 999 + 116.034 3693.188 368 + 134.043 3202.691 319 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000454.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000454.txt new file mode 100644 index 0000000..5b21684 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000454.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000454 +RECORD_TITLE: Aspartic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 262 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aspartic acid +CH$NAME: 2-aminobutanedioic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H7NO4 +CH$EXACT_MASS: 133.03751 +CH$SMILES: C(C(C(=O)O)N)C(=O)O +CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +CH$LINK: INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N +CH$LINK: KEGG C00049 +CH$LINK: PUBCHEM CID:424 +CH$LINK: COMPTOX DTXSID30859003 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-1126b2d40b39c9f04f2b +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 43.017 249.145 23 + 46.028 709.290 69 + 70.027 1421.330 141 + 74.023 10000.000 999 + 88.037 4622.588 461 + 116.034 389.010 37 + 134.044 196.051 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000455.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000455.txt new file mode 100644 index 0000000..fbcba54 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000455.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000455 +RECORD_TITLE: Aspartic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 262 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aspartic acid +CH$NAME: 2-aminobutanedioic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H7NO4 +CH$EXACT_MASS: 133.03751 +CH$SMILES: C(C(C(=O)O)N)C(=O)O +CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) +CH$LINK: INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N +CH$LINK: KEGG C00049 +CH$LINK: PUBCHEM CID:424 +CH$LINK: COMPTOX DTXSID30859003 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-00a41f545dcd27bf413a +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 37.028 36.090 2 + 43.017 1638.132 162 + 44.049 55.895 4 + 46.028 1173.804 116 + 61.028 25.087 1 + 64.928 28.168 1 + 70.027 2681.220 267 + 74.023 10000.000 999 + 88.038 1474.407 146 + 106.072 63.818 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000456.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000456.txt new file mode 100644 index 0000000..7bd1c35 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000456.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000456 +RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 263 +COMMENT: CONFIDENCE confident structure +CH$NAME: Asparagine +CH$NAME: 2,4-diamino-4-oxobutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H8N2O3 +CH$EXACT_MASS: 132.05349 +CH$SMILES: C(C(C(=O)O)N)C(=O)N +CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +CH$LINK: INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N +CH$LINK: KEGG C00152 +CH$LINK: PUBCHEM CID:236 +CH$LINK: COMPTOX DTXSID30859927 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-1900000000-d2469aba2206f52785d8 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 74.024 124.117 11 + 87.056 1603.865 159 + 88.041 182.832 17 + 116.036 419.918 40 + 133.062 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000457.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000457.txt new file mode 100644 index 0000000..f855e78 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000457.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000457 +RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 263 +COMMENT: CONFIDENCE confident structure +CH$NAME: Asparagine +CH$NAME: 2,4-diamino-4-oxobutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H8N2O3 +CH$EXACT_MASS: 132.05349 +CH$SMILES: C(C(C(=O)O)N)C(=O)N +CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +CH$LINK: INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N +CH$LINK: KEGG C00152 +CH$LINK: PUBCHEM CID:236 +CH$LINK: COMPTOX DTXSID30859927 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0080-9400000000-e663d413844b4139bd52 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 44.050 135.603 12 + 46.030 341.246 33 + 60.045 63.180 5 + 70.030 210.884 20 + 74.024 7382.098 737 + 87.056 10000.000 999 + 88.041 2867.285 285 + 98.026 112.160 10 + 105.071 110.731 10 + 116.036 3236.166 322 + 133.061 6821.105 681 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000458.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000458.txt new file mode 100644 index 0000000..9758e98 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000458.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB000458 +RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 263 +COMMENT: CONFIDENCE confident structure +CH$NAME: Asparagine +CH$NAME: 2,4-diamino-4-oxobutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H8N2O3 +CH$EXACT_MASS: 132.05349 +CH$SMILES: C(C(C(=O)O)N)C(=O)N +CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +CH$LINK: INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N +CH$LINK: KEGG C00152 +CH$LINK: PUBCHEM CID:236 +CH$LINK: COMPTOX DTXSID30859927 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-778e23e419696650a762 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 43.019 139.114 12 + 44.050 295.856 28 + 46.030 418.047 40 + 60.045 105.129 9 + 70.030 626.190 61 + 74.024 10000.000 999 + 87.056 3264.282 325 + 88.041 913.866 90 + 98.026 91.662 8 + 99.010 89.123 7 + 105.073 163.299 15 + 116.036 910.693 90 + 133.063 433.207 42 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000459.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000459.txt new file mode 100644 index 0000000..e7f8099 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000459.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000459 +RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 263 +COMMENT: CONFIDENCE confident structure +CH$NAME: Asparagine +CH$NAME: 2,4-diamino-4-oxobutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H8N2O3 +CH$EXACT_MASS: 132.05349 +CH$SMILES: C(C(C(=O)O)N)C(=O)N +CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +CH$LINK: INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N +CH$LINK: KEGG C00152 +CH$LINK: PUBCHEM CID:236 +CH$LINK: COMPTOX DTXSID30859927 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-5f73c78400ed518db436 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 43.019 548.544 53 + 44.050 651.919 64 + 45.043 159.250 14 + 46.030 683.130 67 + 60.045 245.269 23 + 70.030 1404.321 139 + 71.015 42.933 3 + 74.024 10000.000 999 + 79.056 44.608 3 + 87.056 454.760 44 + 88.040 131.389 12 + 91.055 104.593 9 + 98.027 59.376 4 + 99.010 130.171 12 + 105.071 164.883 15 + 116.036 112.358 10 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000460.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000460.txt new file mode 100644 index 0000000..7d3a396 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000460.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-IPB_Halle-PB000460 +RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 263 +COMMENT: CONFIDENCE confident structure +CH$NAME: Asparagine +CH$NAME: 2,4-diamino-4-oxobutanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C4H8N2O3 +CH$EXACT_MASS: 132.05349 +CH$SMILES: C(C(C(=O)O)N)C(=O)N +CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +CH$LINK: INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N +CH$LINK: KEGG C00152 +CH$LINK: PUBCHEM CID:236 +CH$LINK: COMPTOX DTXSID30859927 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-900d84080b7c4de3804c +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 37.029 104.832 9 + 42.034 266.845 25 + 43.019 3013.438 300 + 44.050 2587.439 257 + 45.043 484.132 47 + 46.030 1458.115 144 + 53.004 380.253 37 + 55.020 118.174 10 + 55.055 80.053 7 + 60.046 648.051 63 + 65.042 157.248 14 + 70.030 2742.781 273 + 71.013 168.684 15 + 74.024 10000.000 999 + 77.039 449.824 43 + 79.056 222.053 21 + 87.058 139.140 12 + 88.040 95.302 8 + 91.055 398.361 38 + 99.012 150.577 14 + 103.056 75.288 6 + 105.071 218.241 20 + 115.055 70.523 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000461.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000461.txt new file mode 100644 index 0000000..f516bd0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000461.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000461 +RECORD_TITLE: Glutamic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 264 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glutamic acid +CH$NAME: 2-aminopentanedioic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H9NO4 +CH$EXACT_MASS: 147.05316 +CH$SMILES: C(CC(=O)O)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +CH$LINK: INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N +CH$LINK: KEGG C00025 +CH$LINK: PUBCHEM CID:611 +CH$LINK: COMPTOX DTXSID0046987 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-dfbb29e9a331e253d85f +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 84.045 230.667 22 + 102.056 680.732 67 + 130.049 1787.580 177 + 148.059 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000462.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000462.txt new file mode 100644 index 0000000..64109d2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000462.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000462 +RECORD_TITLE: Glutamic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 264 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glutamic acid +CH$NAME: 2-aminopentanedioic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H9NO4 +CH$EXACT_MASS: 147.05316 +CH$SMILES: C(CC(=O)O)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +CH$LINK: INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N +CH$LINK: KEGG C00025 +CH$LINK: PUBCHEM CID:611 +CH$LINK: COMPTOX DTXSID0046987 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-3900000000-e514d6585bdf9bc9e803 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 84.044 9788.381 977 + 102.056 7529.029 751 + 130.049 10000.000 999 + 131.032 202.123 19 + 148.059 7481.128 747 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000463.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000463.txt new file mode 100644 index 0000000..ca81da1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000463.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000463 +RECORD_TITLE: Glutamic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 264 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glutamic acid +CH$NAME: 2-aminopentanedioic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H9NO4 +CH$EXACT_MASS: 147.05316 +CH$SMILES: C(CC(=O)O)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +CH$LINK: INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N +CH$LINK: KEGG C00025 +CH$LINK: PUBCHEM CID:611 +CH$LINK: COMPTOX DTXSID0046987 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9300000000-f36781f2872f0c748fcf +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.049 303.236 29 + 84.044 10000.000 999 + 85.028 260.108 25 + 102.056 2882.916 287 + 130.049 1455.996 144 + 148.061 331.711 32 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000464.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000464.txt new file mode 100644 index 0000000..cc6f171 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000464.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000464 +RECORD_TITLE: Glutamic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 264 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glutamic acid +CH$NAME: 2-aminopentanedioic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H9NO4 +CH$EXACT_MASS: 147.05316 +CH$SMILES: C(CC(=O)O)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +CH$LINK: INCHIKEY WHUUTDBJXJRKMK-UHFFFAOYSA-N +CH$LINK: KEGG C00025 +CH$LINK: PUBCHEM CID:611 +CH$LINK: COMPTOX DTXSID0046987 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9000000000-f8b643434e08f4b8477a +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 41.038 373.485 36 + 56.049 2704.597 269 + 84.044 10000.000 999 + 85.028 327.265 31 + 102.056 330.247 32 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000465.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000465.txt new file mode 100644 index 0000000..a0f12dd --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000465.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000465 +RECORD_TITLE: Glutamine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 265 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glutamine +CH$NAME: 2,5-diamino-5-oxopentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H10N2O3 +CH$EXACT_MASS: 146.06914 +CH$SMILES: C(CC(=O)N)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N +CH$LINK: KEGG C00064 +CH$LINK: PUBCHEM CID:738 +CH$LINK: COMPTOX DTXSID1044304 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-b23fae84d55b6e369025 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 84.045 82.584 7 + 101.073 243.491 23 + 130.050 4157.532 414 + 147.076 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000466.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000466.txt new file mode 100644 index 0000000..e7132f0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000466.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000466 +RECORD_TITLE: Glutamine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 265 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glutamine +CH$NAME: 2,5-diamino-5-oxopentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H10N2O3 +CH$EXACT_MASS: 146.06914 +CH$SMILES: C(CC(=O)N)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N +CH$LINK: KEGG C00064 +CH$LINK: PUBCHEM CID:738 +CH$LINK: COMPTOX DTXSID1044304 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-1900000000-bcd621cce42fa3f4aecf +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 84.045 2770.433 276 + 101.073 852.547 84 + 102.058 146.432 13 + 130.050 10000.000 999 + 147.078 2590.428 258 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000467.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000467.txt new file mode 100644 index 0000000..2b1b8ac --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000467.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000467 +RECORD_TITLE: Glutamine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 265 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glutamine +CH$NAME: 2,5-diamino-5-oxopentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H10N2O3 +CH$EXACT_MASS: 146.06914 +CH$SMILES: C(CC(=O)N)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N +CH$LINK: KEGG C00064 +CH$LINK: PUBCHEM CID:738 +CH$LINK: COMPTOX DTXSID1044304 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9500000000-519ee25668806b3cf33d +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.051 118.000 10 + 84.045 10000.000 999 + 85.029 105.151 9 + 101.074 545.246 53 + 102.056 423.270 41 + 130.051 5222.408 521 + 147.078 222.539 21 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000468.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000468.txt new file mode 100644 index 0000000..8c7b2a6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000468.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000468 +RECORD_TITLE: Glutamine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 265 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glutamine +CH$NAME: 2,5-diamino-5-oxopentanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C5H10N2O3 +CH$EXACT_MASS: 146.06914 +CH$SMILES: C(CC(=O)N)C(C(=O)O)N +CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) +CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N +CH$LINK: KEGG C00064 +CH$LINK: PUBCHEM CID:738 +CH$LINK: COMPTOX DTXSID1044304 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9000000000-379417f822aa7aaf53f7 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 41.040 258.777 24 + 56.051 1550.778 154 + 74.024 58.909 4 + 84.045 10000.000 999 + 85.029 200.809 19 + 102.058 146.219 13 + 130.051 195.827 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000469.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000469.txt new file mode 100644 index 0000000..01ba04e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000469.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000469 +RECORD_TITLE: Aminocaproic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 266 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aminocaproic acid +CH$NAME: 6-aminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: C(CCC(=O)O)CCN +CH$IUPAC: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +CH$LINK: INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N +CH$LINK: KEGG C02378 +CH$LINK: PUBCHEM CID:564 +CH$LINK: COMPTOX DTXSID0020070 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03e9-2900000000-5a4b7c29f57f4a21bbf1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 68.051 69.926 5 + 69.071 1393.012 138 + 73.066 298.676 28 + 79.055 547.193 53 + 96.083 847.508 83 + 97.067 1490.204 148 + 114.093 10000.000 999 + 115.077 1352.537 134 + 132.103 7473.020 746 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000470.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000470.txt new file mode 100644 index 0000000..f465a02 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000470.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000470 +RECORD_TITLE: Aminocaproic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 266 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aminocaproic acid +CH$NAME: 6-aminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: C(CCC(=O)O)CCN +CH$IUPAC: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +CH$LINK: INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N +CH$LINK: KEGG C02378 +CH$LINK: PUBCHEM CID:564 +CH$LINK: COMPTOX DTXSID0020070 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-02ta-9400000000-538c560b9cc23892e021 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 41.040 218.653 20 + 55.056 251.182 24 + 67.056 243.456 23 + 68.051 359.949 34 + 69.071 10000.000 999 + 71.050 160.305 15 + 72.081 102.567 9 + 73.066 1648.691 163 + 79.055 3729.911 371 + 84.082 132.046 12 + 86.098 210.724 20 + 96.083 2621.296 261 + 97.067 3068.259 305 + 114.093 8824.193 881 + 115.077 757.205 74 + 132.103 1430.343 142 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000471.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000471.txt new file mode 100644 index 0000000..44a3b72 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000471.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB000471 +RECORD_TITLE: Aminocaproic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 266 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aminocaproic acid +CH$NAME: 6-aminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: C(CCC(=O)O)CCN +CH$IUPAC: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +CH$LINK: INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N +CH$LINK: KEGG C02378 +CH$LINK: PUBCHEM CID:564 +CH$LINK: COMPTOX DTXSID0020070 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-9000000000-4b1019dc1efb41cf5840 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 39.024 430.318 42 + 41.040 2875.518 286 + 43.020 139.258 12 + 43.055 166.472 15 + 45.034 97.800 8 + 55.056 3182.524 317 + 67.056 907.835 89 + 68.051 398.427 38 + 69.071 10000.000 999 + 70.067 230.679 22 + 71.050 289.146 27 + 72.082 123.525 11 + 73.066 2308.706 229 + 77.039 753.481 74 + 79.055 4015.095 400 + 81.059 168.810 15 + 86.097 180.291 17 + 95.050 187.095 17 + 96.083 714.574 70 + 97.067 480.918 47 + 114.093 241.522 23 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000472.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000472.txt new file mode 100644 index 0000000..ce05ede --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000472.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-IPB_Halle-PB000472 +RECORD_TITLE: Aminocaproic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 266 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aminocaproic acid +CH$NAME: 6-aminohexanoic acid +CH$COMPOUND_CLASS: Natural Product; amino acid +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: C(CCC(=O)O)CCN +CH$IUPAC: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +CH$LINK: INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N +CH$LINK: KEGG C02378 +CH$LINK: PUBCHEM CID:564 +CH$LINK: COMPTOX DTXSID0020070 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0ar3-9000000000-37f51bccc6d2db70f2eb +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 39.024 2686.853 267 + 41.040 9738.876 972 + 43.020 449.993 43 + 43.055 501.748 49 + 45.035 771.945 76 + 51.025 191.558 18 + 53.042 776.314 76 + 55.057 10000.000 999 + 56.051 203.656 19 + 57.035 140.476 13 + 58.043 103.509 9 + 59.050 131.066 12 + 62.930 88.386 7 + 65.040 165.009 15 + 67.057 1190.348 118 + 68.051 552.158 54 + 69.071 4098.669 408 + 70.067 199.288 18 + 71.050 185.845 17 + 72.081 92.082 8 + 73.066 1683.694 167 + 77.039 3314.962 330 + 79.055 2266.770 225 + 80.052 189.206 17 + 81.058 250.706 24 + 95.051 633.150 62 + 96.083 152.574 14 + 105.046 171.394 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000473.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000473.txt new file mode 100644 index 0000000..5582047 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000473.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000473 +RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 267 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyramine +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.08406 +CH$SMILES: C1=CC(=CC=C1CCN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: KEGG C00483 +CH$LINK: PUBCHEM CID:5610 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00dr-0900000000-bfcd519d8cca540e68d4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 121.065 10000.000 999 + 138.091 5102.288 509 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000474.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000474.txt new file mode 100644 index 0000000..3b8f258 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000474.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000474 +RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 267 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyramine +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.08406 +CH$SMILES: C1=CC(=CC=C1CCN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: KEGG C00483 +CH$LINK: PUBCHEM CID:5610 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-1900000000-443d60e576da797a70d1 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 77.039 202.355 19 + 91.054 396.823 38 + 93.070 1104.054 109 + 95.049 56.338 4 + 103.054 548.934 53 + 121.065 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000475.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000475.txt new file mode 100644 index 0000000..5a4b3e6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000475.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000475 +RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 267 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyramine +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.08406 +CH$SMILES: C1=CC(=CC=C1CCN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: KEGG C00483 +CH$LINK: PUBCHEM CID:5610 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0ffx-9500000000-55fc23fe7afe748d1bf1 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.025 158.014 14 + 53.040 90.389 8 + 55.019 200.208 19 + 65.039 214.495 20 + 77.038 10000.000 999 + 78.045 92.103 8 + 79.053 60.481 5 + 91.054 6650.570 664 + 93.070 4243.030 423 + 94.041 101.056 9 + 95.050 2286.958 227 + 102.047 213.733 20 + 103.054 8593.022 858 + 105.046 638.817 62 + 119.049 56.291 4 + 121.065 5941.843 593 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000476.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000476.txt new file mode 100644 index 0000000..30567f7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000476.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB000476 +RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 267 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyramine +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.08406 +CH$SMILES: C1=CC(=CC=C1CCN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: KEGG C00483 +CH$LINK: PUBCHEM CID:5610 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-9100000000-1cccef72bfa4b910f413 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 39.023 38.847 2 + 51.025 1236.793 122 + 53.041 163.790 15 + 55.019 108.476 9 + 65.039 796.906 78 + 66.046 49.399 3 + 77.039 10000.000 999 + 78.046 218.499 20 + 91.054 2749.819 273 + 93.070 305.334 29 + 94.041 315.550 30 + 95.050 1847.259 183 + 102.047 216.684 20 + 103.056 2011.049 200 + 105.046 523.295 51 + 119.049 36.293 2 + 121.065 179.652 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000477.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000477.txt new file mode 100644 index 0000000..039bb57 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000477.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB000477 +RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 267 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyramine +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.08406 +CH$SMILES: C1=CC(=CC=C1CCN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: KEGG C00483 +CH$LINK: PUBCHEM CID:5610 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0fb9-9000000000-f3e7f124fef2633f8197 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 39.023 219.917 20 + 41.039 96.903 8 + 50.017 219.104 20 + 51.025 6073.182 606 + 52.032 53.383 4 + 53.040 263.204 25 + 55.019 141.930 13 + 63.024 102.589 9 + 65.039 1934.570 192 + 66.048 298.367 28 + 67.056 30.521 2 + 75.023 92.261 8 + 77.039 10000.000 999 + 78.047 373.568 36 + 81.034 37.136 2 + 91.054 1714.422 170 + 94.041 478.594 46 + 95.050 1453.075 144 + 102.048 249.742 23 + 103.054 360.454 35 + 105.046 413.490 40 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000478.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000478.txt new file mode 100644 index 0000000..6da1fa7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000478.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000478 +RECORD_TITLE: Dopamine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 268 +CH$NAME: Dopamine +CH$NAME: 4-(2-aminoethyl)benzene-1,2-diol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO2 +CH$EXACT_MASS: 153.07898 +CH$SMILES: C1=CC(=C(C=C1CCN)O)O +CH$IUPAC: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +CH$LINK: INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N +CH$LINK: KEGG C03758 +CH$LINK: PUBCHEM CID:681 +CH$LINK: COMPTOX DTXSID6022420 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0f79-0900000000-4769b29a6d00fe5d4db7 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 137.059 10000.000 999 + 154.085 9535.457 952 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000479.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000479.txt new file mode 100644 index 0000000..9831ef9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000479.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000479 +RECORD_TITLE: Dopamine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 268 +CH$NAME: Dopamine +CH$NAME: 4-(2-aminoethyl)benzene-1,2-diol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO2 +CH$EXACT_MASS: 153.07898 +CH$SMILES: C1=CC(=C(C=C1CCN)O)O +CH$IUPAC: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +CH$LINK: INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N +CH$LINK: KEGG C03758 +CH$LINK: PUBCHEM CID:681 +CH$LINK: COMPTOX DTXSID6022420 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-1900000000-0827bb8aa6cc224fce1e +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.054 1492.033 148 + 109.063 137.922 12 + 119.048 1692.793 168 + 137.059 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000480.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000480.txt new file mode 100644 index 0000000..56c3269 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000480.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000480 +RECORD_TITLE: Dopamine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 268 +CH$NAME: Dopamine +CH$NAME: 4-(2-aminoethyl)benzene-1,2-diol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO2 +CH$EXACT_MASS: 153.07898 +CH$SMILES: C1=CC(=C(C=C1CCN)O)O +CH$IUPAC: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +CH$LINK: INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N +CH$LINK: KEGG C03758 +CH$LINK: PUBCHEM CID:681 +CH$LINK: COMPTOX DTXSID6022420 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9300000000-3a862057cf8a009ef9bd +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.039 607.065 59 + 79.055 127.733 11 + 81.070 206.632 19 + 91.054 10000.000 999 + 94.041 50.078 4 + 109.065 202.897 19 + 119.048 2740.791 273 + 137.059 1376.428 136 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000481.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000481.txt new file mode 100644 index 0000000..cd89309 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000481.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000481 +RECORD_TITLE: Dopamine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 268 +CH$NAME: Dopamine +CH$NAME: 4-(2-aminoethyl)benzene-1,2-diol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO2 +CH$EXACT_MASS: 153.07898 +CH$SMILES: C1=CC(=C(C=C1CCN)O)O +CH$IUPAC: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +CH$LINK: INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N +CH$LINK: KEGG C03758 +CH$LINK: PUBCHEM CID:681 +CH$LINK: COMPTOX DTXSID6022420 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9000000000-fdcbbd6eae324ae068b8 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.040 67.041 5 + 53.040 57.918 4 + 63.024 118.738 10 + 65.039 4975.257 496 + 77.038 56.259 4 + 79.054 178.038 16 + 81.070 90.678 8 + 91.054 10000.000 999 + 94.042 101.598 9 + 119.048 353.036 34 + 137.056 47.689 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000482.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000482.txt new file mode 100644 index 0000000..00db01d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000482.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB000482 +RECORD_TITLE: Dopamine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 268 +CH$NAME: Dopamine +CH$NAME: 4-(2-aminoethyl)benzene-1,2-diol +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C8H11NO2 +CH$EXACT_MASS: 153.07898 +CH$SMILES: C1=CC(=C(C=C1CCN)O)O +CH$IUPAC: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +CH$LINK: INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N +CH$LINK: KEGG C03758 +CH$LINK: PUBCHEM CID:681 +CH$LINK: COMPTOX DTXSID6022420 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-9000000000-76762d9949198fa094f7 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 39.023 335.044 32 + 41.039 227.028 21 + 51.024 333.966 32 + 53.041 122.030 11 + 55.020 63.387 5 + 63.023 529.085 51 + 64.028 22.638 1 + 65.039 10000.000 999 + 66.046 89.043 7 + 75.023 41.395 3 + 77.039 129.361 11 + 79.054 120.305 11 + 89.036 97.452 8 + 91.054 4634.988 462 + 94.042 79.772 6 + 110.036 43.551 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000483.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000483.txt new file mode 100644 index 0000000..5fe8cf3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000483.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000483 +RECORD_TITLE: Spermidine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 269 +COMMENT: CONFIDENCE confident structure +CH$NAME: Spermidine +CH$NAME: N-(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C7H19N3 +CH$EXACT_MASS: 145.15790 +CH$SMILES: C(CCNCCCN)CN +CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N +CH$LINK: KEGG C00315 +CH$LINK: PUBCHEM CID:1102 +CH$LINK: COMPTOX DTXSID4036645 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0092-5900000000-4bd537f0811cc264f2cb +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 58.067 347.317 33 + 72.082 9053.473 904 + 75.093 1622.229 161 + 84.084 110.920 10 + 112.115 2178.035 216 + 118.070 824.443 81 + 129.141 4250.463 424 + 146.063 1535.064 152 + 146.168 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000484.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000484.txt new file mode 100644 index 0000000..0a55e91 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000484.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000484 +RECORD_TITLE: Spermidine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 269 +COMMENT: CONFIDENCE confident structure +CH$NAME: Spermidine +CH$NAME: N-(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C7H19N3 +CH$EXACT_MASS: 145.15790 +CH$SMILES: C(CCNCCCN)CN +CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N +CH$LINK: KEGG C00315 +CH$LINK: PUBCHEM CID:1102 +CH$LINK: COMPTOX DTXSID4036645 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9200000000-75eacba217a63f3b8847 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.057 46.303 3 + 58.068 1001.344 99 + 70.068 42.309 3 + 72.082 10000.000 999 + 75.093 185.409 17 + 84.084 1387.742 137 + 91.057 332.701 32 + 112.115 2005.140 199 + 117.061 79.557 6 + 118.070 1005.259 99 + 129.142 167.023 15 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000485.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000485.txt new file mode 100644 index 0000000..1d1bc8a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000485.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB000485 +RECORD_TITLE: Spermidine; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 269 +COMMENT: CONFIDENCE confident structure +CH$NAME: Spermidine +CH$NAME: N-(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C7H19N3 +CH$EXACT_MASS: 145.15790 +CH$SMILES: C(CCNCCCN)CN +CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N +CH$LINK: KEGG C00315 +CH$LINK: PUBCHEM CID:1102 +CH$LINK: COMPTOX DTXSID4036645 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-8a77bd9436d55b064332 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 42.036 71.353 6 + 55.057 382.576 37 + 56.053 58.022 4 + 58.068 1377.429 136 + 65.041 70.967 6 + 70.067 135.462 12 + 72.082 10000.000 999 + 84.084 3347.871 333 + 90.048 36.139 2 + 91.056 1445.545 143 + 112.115 462.482 45 + 117.061 356.917 34 + 118.070 359.383 34 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000486.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000486.txt new file mode 100644 index 0000000..3dcdcbe --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000486.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-IPB_Halle-PB000486 +RECORD_TITLE: Spermidine; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 269 +COMMENT: CONFIDENCE confident structure +CH$NAME: Spermidine +CH$NAME: N-(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C7H19N3 +CH$EXACT_MASS: 145.15790 +CH$SMILES: C(CCNCCCN)CN +CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N +CH$LINK: KEGG C00315 +CH$LINK: PUBCHEM CID:1102 +CH$LINK: COMPTOX DTXSID4036645 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-9000000000-53ef0689f6b4e47cb1a3 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 39.025 62.967 5 + 41.041 165.094 15 + 42.036 534.665 52 + 43.045 72.535 6 + 44.052 148.629 13 + 53.042 77.430 6 + 55.057 1670.301 166 + 56.052 261.659 25 + 58.068 1876.780 186 + 65.041 943.841 93 + 70.068 191.572 18 + 72.082 10000.000 999 + 84.084 4583.927 457 + 89.042 251.647 24 + 90.048 442.551 43 + 91.057 2559.852 254 + 112.116 68.530 5 + 117.061 680.847 67 + 118.070 104.130 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000487.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000487.txt new file mode 100644 index 0000000..d9db299 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000487.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000487 +RECORD_TITLE: Spermine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 270 +COMMENT: CONFIDENCE confident structure +CH$NAME: Spermine +CH$NAME: N,N'-bis(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C10H26N4 +CH$EXACT_MASS: 202.21575 +CH$SMILES: C(CCNCCCN)CNCCCN +CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N +CH$LINK: KEGG C00750 +CH$LINK: PUBCHEM CID:1103 +CH$LINK: COMPTOX DTXSID9058781 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0ufr-0890000000-6c642f7409e64c7af826 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 112.113 1189.685 117 + 129.138 8748.853 873 + 203.223 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000488.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000488.txt new file mode 100644 index 0000000..3292461 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000488.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000488 +RECORD_TITLE: Spermine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 270 +COMMENT: CONFIDENCE confident structure +CH$NAME: Spermine +CH$NAME: N,N'-bis(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C10H26N4 +CH$EXACT_MASS: 202.21575 +CH$SMILES: C(CCNCCCN)CNCCCN +CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N +CH$LINK: KEGG C00750 +CH$LINK: PUBCHEM CID:1103 +CH$LINK: COMPTOX DTXSID9058781 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-1900000000-c54f5dadf66cbeb35a5f +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.066 654.507 64 + 72.081 555.202 54 + 84.081 1665.058 165 + 112.113 10000.000 999 + 129.140 4186.925 417 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000489.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000489.txt new file mode 100644 index 0000000..6f20e85 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000489.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000489 +RECORD_TITLE: Spermine; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 270 +COMMENT: CONFIDENCE confident structure +CH$NAME: Spermine +CH$NAME: N,N'-bis(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C10H26N4 +CH$EXACT_MASS: 202.21575 +CH$SMILES: C(CCNCCCN)CNCCCN +CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N +CH$LINK: KEGG C00750 +CH$LINK: PUBCHEM CID:1103 +CH$LINK: COMPTOX DTXSID9058781 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-01q9-9700000000-23a9dff5cfa7893bf88a +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.066 1741.381 173 + 70.066 345.674 33 + 72.081 941.099 93 + 84.081 10000.000 999 + 112.114 9978.622 996 + 129.139 342.142 33 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000490.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000490.txt new file mode 100644 index 0000000..74a9c27 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000490.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000490 +RECORD_TITLE: Spermine; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 270 +COMMENT: CONFIDENCE confident structure +CH$NAME: Spermine +CH$NAME: N,N'-bis(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: Natural Product; biogenic amine +CH$FORMULA: C10H26N4 +CH$EXACT_MASS: 202.21575 +CH$SMILES: C(CCNCCCN)CNCCCN +CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N +CH$LINK: KEGG C00750 +CH$LINK: PUBCHEM CID:1103 +CH$LINK: COMPTOX DTXSID9058781 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9100000000-94edccd3f0c29b1d1550 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.040 45.561 3 + 42.035 134.437 12 + 55.055 197.324 18 + 56.050 103.234 9 + 58.066 1126.993 111 + 67.056 25.668 1 + 70.066 363.606 35 + 72.081 562.775 55 + 84.081 10000.000 999 + 98.097 53.582 4 + 112.114 2063.400 205 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000491.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000491.txt new file mode 100644 index 0000000..626ae64 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000491.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000491 +RECORD_TITLE: N-Acetylindole; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 271 +COMMENT: CONFIDENCE confident structure +CH$NAME: N-Acetylindole +CH$NAME: 1-indol-1-ylethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)N1C=CC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 +CH$LINK: INCHIKEY UUCUQJHYUPXDHN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:68470 +CH$LINK: COMPTOX DTXSID9060362 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03xr-0900000000-c2d97716a4c6a6a4cb6e +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 43.019 520.875 51 + 118.067 7753.247 774 + 160.076 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000492.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000492.txt new file mode 100644 index 0000000..fa7f624 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000492.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000492 +RECORD_TITLE: N-Acetylindole; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 271 +COMMENT: CONFIDENCE confident structure +CH$NAME: N-Acetylindole +CH$NAME: 1-indol-1-ylethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)N1C=CC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 +CH$LINK: INCHIKEY UUCUQJHYUPXDHN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:68470 +CH$LINK: COMPTOX DTXSID9060362 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-2900000000-35f2ce18194145e05170 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.018 2194.123 218 + 91.054 461.113 45 + 117.058 84.917 7 + 118.067 10000.000 999 + 160.076 419.468 40 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000493.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000493.txt new file mode 100644 index 0000000..69ddd18 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000493.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000493 +RECORD_TITLE: N-Acetylindole; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 271 +COMMENT: CONFIDENCE confident structure +CH$NAME: N-Acetylindole +CH$NAME: 1-indol-1-ylethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)N1C=CC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 +CH$LINK: INCHIKEY UUCUQJHYUPXDHN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:68470 +CH$LINK: COMPTOX DTXSID9060362 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kf-9700000000-82fcd74947c9de17bac4 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.018 5624.508 561 + 65.039 112.611 10 + 91.055 7963.310 795 + 117.057 1075.256 106 + 118.067 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000494.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000494.txt new file mode 100644 index 0000000..4347f82 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000494.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000494 +RECORD_TITLE: N-Acetylindole; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 271 +COMMENT: CONFIDENCE confident structure +CH$NAME: N-Acetylindole +CH$NAME: 1-indol-1-ylethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)N1C=CC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 +CH$LINK: INCHIKEY UUCUQJHYUPXDHN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:68470 +CH$LINK: COMPTOX DTXSID9060362 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9100000000-7940d2df1f150febbc19 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 43.018 4575.224 456 + 63.021 20.774 1 + 65.040 1041.439 103 + 89.040 101.137 9 + 90.046 247.649 23 + 91.054 10000.000 999 + 92.050 25.148 1 + 116.050 18.041 0 + 117.057 1364.531 135 + 118.067 1826.482 181 + 144.038 16.401 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000495.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000495.txt new file mode 100644 index 0000000..b73d7ed --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000495.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000495 +RECORD_TITLE: 3-Acetylindole; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 272 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Acetylindole +CH$NAME: 1-(1H-indol-3-yl)ethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)C1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +CH$LINK: INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:12802 +CH$LINK: COMPTOX DTXSID10220570 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-5687f5479ba231f59eac +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 118.066 97.166 8 + 160.076 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000496.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000496.txt new file mode 100644 index 0000000..6e6e8e7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000496.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000496 +RECORD_TITLE: 3-Acetylindole; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 272 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Acetylindole +CH$NAME: 1-(1H-indol-3-yl)ethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)C1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +CH$LINK: INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:12802 +CH$LINK: COMPTOX DTXSID10220570 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03xu-2900000000-7a88235c9e4eb171b575 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 43.019 5950.484 594 + 118.067 9650.495 964 + 160.078 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000497.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000497.txt new file mode 100644 index 0000000..d3617b9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000497.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000497 +RECORD_TITLE: 3-Acetylindole; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 272 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Acetylindole +CH$NAME: 1-(1H-indol-3-yl)ethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)C1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +CH$LINK: INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:12802 +CH$LINK: COMPTOX DTXSID10220570 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kf-9400000000-80ad5031f2ccd292f224 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.019 10000.000 999 + 91.056 804.403 79 + 117.060 212.031 20 + 118.067 5024.383 501 + 160.078 190.018 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000498.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000498.txt new file mode 100644 index 0000000..e1ad37f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000498.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000498 +RECORD_TITLE: 3-Acetylindole; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 272 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Acetylindole +CH$NAME: 1-(1H-indol-3-yl)ethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)C1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +CH$LINK: INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:12802 +CH$LINK: COMPTOX DTXSID10220570 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9100000000-bd1e0b33cdd04972d957 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 43.019 10000.000 999 + 65.041 78.736 6 + 89.039 35.607 2 + 90.048 107.155 9 + 91.056 2456.871 244 + 115.057 32.263 2 + 117.060 549.983 53 + 118.067 1398.696 138 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000499.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000499.txt new file mode 100644 index 0000000..613e99d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000499.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000499 +RECORD_TITLE: 3-Acetylindole; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 272 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Acetylindole +CH$NAME: 1-(1H-indol-3-yl)ethanone +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO +CH$EXACT_MASS: 159.06841 +CH$SMILES: CC(=O)C1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 +CH$LINK: INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:12802 +CH$LINK: COMPTOX DTXSID10220570 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9000000000-991d9cd176478f62e26a +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 43.019 10000.000 999 + 51.022 12.304 0 + 63.025 29.491 1 + 65.041 517.753 50 + 77.039 20.898 1 + 89.039 282.997 27 + 90.048 361.314 35 + 91.056 2582.712 257 + 115.055 34.374 2 + 116.050 18.554 0 + 117.060 581.813 57 + 118.069 286.317 27 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000500.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000500.txt new file mode 100644 index 0000000..88e363b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000500.txt @@ -0,0 +1,29 @@ +ACCESSION: MSBNK-IPB_Halle-PB000500 +RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 273 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +CH$LINK: INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:82758 +CH$LINK: COMPTOX DTXSID70147471 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-60c5041c51a5a929a0ce +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 148.075 137.297 12 + 176.070 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000501.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000501.txt new file mode 100644 index 0000000..1b6c3c1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000501.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB000501 +RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 273 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +CH$LINK: INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:82758 +CH$LINK: COMPTOX DTXSID70147471 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-49d68fcd16bd0cadd4ac +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 105.058 36.093 2 + 116.050 153.425 14 + 117.058 519.952 50 + 118.065 74.092 6 + 121.064 43.478 3 + 133.051 2921.620 291 + 134.058 82.549 7 + 144.044 212.984 20 + 147.067 78.976 6 + 148.075 10000.000 999 + 149.077 95.533 8 + 161.048 41.453 3 + 176.070 3147.350 313 + 177.077 36.093 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000502.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000502.txt new file mode 100644 index 0000000..1475206 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000502.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB000502 +RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 273 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +CH$LINK: INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:82758 +CH$LINK: COMPTOX DTXSID70147471 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00lr-0900000000-f6bc8aa3893b00980792 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 77.038 50.300 4 + 78.044 28.872 1 + 79.040 76.085 6 + 89.038 94.788 8 + 91.053 235.337 22 + 93.069 39.041 2 + 104.049 245.687 23 + 105.058 2555.112 254 + 106.060 48.484 3 + 116.049 1142.183 113 + 117.058 3964.954 395 + 118.064 325.586 31 + 120.081 62.648 5 + 121.064 712.184 70 + 132.043 577.629 56 + 133.051 10000.000 999 + 134.058 512.076 50 + 144.054 280.734 27 + 147.067 445.796 43 + 148.075 2761.576 275 + 149.078 34.502 2 + 161.045 45.760 3 + 176.071 57.745 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000503.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000503.txt new file mode 100644 index 0000000..f78a320 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000503.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-IPB_Halle-PB000503 +RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 273 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +CH$LINK: INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:82758 +CH$LINK: COMPTOX DTXSID70147471 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0api-1900000000-1abf95fd39705a129736 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 52.034 23.051 1 + 62.929 22.428 1 + 63.021 27.723 1 + 64.929 26.789 1 + 65.039 251.378 24 + 76.030 57.004 4 + 77.038 437.031 42 + 78.046 904.900 89 + 79.041 1500.171 149 + 80.046 36.757 2 + 89.038 1339.439 132 + 90.045 530.168 52 + 91.053 1274.336 126 + 93.068 47.659 3 + 95.048 57.627 4 + 103.054 34.265 2 + 104.050 4776.189 476 + 105.058 10000.000 999 + 106.052 301.218 29 + 116.049 1661.527 165 + 117.058 6151.139 614 + 118.063 283.774 27 + 120.081 26.789 1 + 121.064 1036.352 102 + 132.043 2015.388 200 + 133.050 6436.470 642 + 134.058 462.885 45 + 144.054 234.558 22 + 147.067 227.082 21 + 148.075 215.245 20 + 160.043 34.888 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000504.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000504.txt new file mode 100644 index 0000000..30345ef --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000504.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-IPB_Halle-PB000504 +RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 273 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +CH$LINK: INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:82758 +CH$LINK: COMPTOX DTXSID70147471 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0ufr-5900000000-26df29ec1f047d619ef9 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 51.024 123.941 11 + 52.031 191.383 18 + 53.039 17.306 0 + 62.930 25.450 1 + 63.023 274.095 26 + 64.027 19.596 0 + 65.038 627.593 61 + 66.044 23.668 1 + 76.030 116.560 10 + 77.038 1120.556 111 + 78.045 2755.453 274 + 79.041 2822.640 281 + 80.048 62.098 5 + 89.038 2183.850 217 + 90.045 1633.370 162 + 91.053 987.962 97 + 95.049 142.774 13 + 96.046 50.391 4 + 104.050 10000.000 999 + 105.057 4946.174 493 + 106.049 218.869 20 + 115.044 35.121 2 + 116.049 485.837 47 + 117.058 2746.291 273 + 118.063 102.817 9 + 121.065 242.791 23 + 132.043 848.752 83 + 133.050 967.093 95 + 134.059 80.930 7 + 144.055 49.882 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000505.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000505.txt new file mode 100644 index 0000000..ab66545 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000505.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-IPB_Halle-PB000505 +RECORD_TITLE: 5-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:60 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 273 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3 +CH$LINK: INCHIKEY TUWARWGEOHQXCO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:82758 +CH$LINK: COMPTOX DTXSID70147471 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0fb9-9600000000-5d3ebbee65af98271928 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 39.021 62.355 5 + 50.015 159.751 14 + 51.023 693.356 68 + 52.031 871.592 86 + 53.037 57.113 4 + 63.023 791.027 78 + 64.030 125.814 11 + 65.039 819.998 80 + 75.022 41.938 3 + 76.029 171.063 16 + 77.037 3168.524 315 + 78.043 3947.412 393 + 79.041 2988.908 297 + 80.045 65.390 5 + 89.038 2761.285 275 + 90.045 1752.842 174 + 91.053 472.354 46 + 95.048 337.435 32 + 96.043 170.511 16 + 102.035 49.663 3 + 104.050 10000.000 999 + 105.056 1867.620 185 + 106.048 73.667 6 + 116.051 176.857 16 + 117.058 949.950 93 + 132.043 227.348 21 + 133.050 122.779 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000506.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000506.txt new file mode 100644 index 0000000..798c3e3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000506.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000506 +RECORD_TITLE: 3-Formylindole; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 274 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Formylindole +CH$NAME: 1H-indole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.05276 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O +CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N +CH$LINK: KEGG C08493 +CH$LINK: PUBCHEM CID:10256 +CH$LINK: COMPTOX DTXSID5060069 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kb-0900000000-597c804d77e9a7930c9e +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 118.069 5563.217 555 + 146.062 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000507.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000507.txt new file mode 100644 index 0000000..62bf08c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000507.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000507 +RECORD_TITLE: 3-Formylindole; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 274 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Formylindole +CH$NAME: 1H-indole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.05276 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O +CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N +CH$LINK: KEGG C08493 +CH$LINK: PUBCHEM CID:10256 +CH$LINK: COMPTOX DTXSID5060069 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-2900000000-878ab4a0cfc6d8f0e9d0 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.056 3314.704 330 + 117.059 858.375 84 + 118.069 10000.000 999 + 145.050 142.146 13 + 146.063 319.438 30 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000508.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000508.txt new file mode 100644 index 0000000..c4d5f50 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000508.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000508 +RECORD_TITLE: 3-Formylindole; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 274 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Formylindole +CH$NAME: 1H-indole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.05276 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O +CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N +CH$LINK: KEGG C08493 +CH$LINK: PUBCHEM CID:10256 +CH$LINK: COMPTOX DTXSID5060069 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kf-9400000000-74dbc81ab5e686655977 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.040 532.151 52 + 89.041 58.929 4 + 90.047 301.802 29 + 91.056 10000.000 999 + 116.052 38.131 2 + 117.059 2676.633 266 + 118.069 2617.369 260 + 145.049 39.472 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000509.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000509.txt new file mode 100644 index 0000000..fee1838 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000509.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB000509 +RECORD_TITLE: 3-Formylindole; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 274 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3-Formylindole +CH$NAME: 1H-indole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.05276 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O +CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H +CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N +CH$LINK: KEGG C08493 +CH$LINK: PUBCHEM CID:10256 +CH$LINK: COMPTOX DTXSID5060069 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kf-9100000000-22b52274e9bec85c9488 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 39.024 44.634 3 + 41.039 50.234 4 + 51.024 85.476 7 + 63.023 137.434 12 + 64.031 41.876 3 + 65.040 3753.188 374 + 77.038 21.714 1 + 78.036 46.960 3 + 89.041 961.519 95 + 90.048 1968.360 195 + 91.056 10000.000 999 + 116.052 72.207 6 + 117.060 2657.338 264 + 118.069 397.739 38 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000510.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000510.txt new file mode 100644 index 0000000..3fc55a2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000510.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000510 +RECORD_TITLE: Indoleacetic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 275 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indoleacetic acid +CH$NAME: 2-(1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N +CH$LINK: KEGG C00954 +CH$LINK: PUBCHEM CID:802 +CH$LINK: COMPTOX DTXSID5020738 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-85d7071f8c5d5256e548 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 130.063 829.287 81 + 144.043 69.837 5 + 148.072 118.899 10 + 176.070 10000.000 999 + 177.072 97.372 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000511.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000511.txt new file mode 100644 index 0000000..a83e530 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000511.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000511 +RECORD_TITLE: Indoleacetic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 275 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indoleacetic acid +CH$NAME: 2-(1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N +CH$LINK: KEGG C00954 +CH$LINK: PUBCHEM CID:802 +CH$LINK: COMPTOX DTXSID5020738 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-fbf9b9f81195fcec794d +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 98.984 52.668 4 + 116.047 33.957 2 + 117.056 48.164 3 + 130.063 2193.001 218 + 133.050 235.620 22 + 141.091 34.650 2 + 144.042 1862.786 185 + 146.062 82.814 7 + 148.073 3057.173 304 + 149.022 242.550 23 + 158.062 90.783 8 + 161.045 69.300 5 + 162.057 38.462 2 + 165.995 29.799 1 + 176.070 10000.000 999 + 177.080 133.056 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000512.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000512.txt new file mode 100644 index 0000000..1cefcf2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000512.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB000512 +RECORD_TITLE: Indoleacetic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 275 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indoleacetic acid +CH$NAME: 2-(1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N +CH$LINK: KEGG C00954 +CH$LINK: PUBCHEM CID:802 +CH$LINK: COMPTOX DTXSID5020738 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-8b6d017f531bd8d99040 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 98.985 238.770 22 + 116.048 35.891 2 + 117.054 60.826 5 + 130.063 2918.508 290 + 131.065 29.091 1 + 132.046 45.336 3 + 133.048 175.677 16 + 144.043 2026.522 201 + 146.058 84.249 7 + 148.073 2247.157 223 + 149.021 161.699 15 + 158.060 105.406 9 + 161.043 62.715 5 + 162.052 21.535 1 + 165.998 92.561 8 + 176.070 10000.000 999 + 177.069 71.026 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000513.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000513.txt new file mode 100644 index 0000000..9100b92 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000513.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-IPB_Halle-PB000513 +RECORD_TITLE: Indoleacetic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 275 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indoleacetic acid +CH$NAME: 2-(1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N +CH$LINK: KEGG C00954 +CH$LINK: PUBCHEM CID:802 +CH$LINK: COMPTOX DTXSID5020738 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0fsi-2900000000-be6e948ec5c1c4c29ce3 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 39.022 16.441 0 + 41.038 12.330 0 + 43.015 18.496 0 + 45.032 18.496 0 + 51.018 18.496 0 + 52.015 26.716 1 + 53.040 16.441 0 + 55.018 34.936 2 + 55.056 88.368 7 + 59.048 18.496 0 + 62.930 166.461 15 + 63.020 154.131 14 + 64.030 14.386 0 + 64.928 125.360 11 + 65.038 844.636 83 + 66.046 139.745 12 + 67.053 55.487 4 + 71.049 34.936 2 + 76.029 1013.152 100 + 77.037 1999.589 198 + 78.044 639.129 62 + 79.040 922.729 91 + 80.054 22.606 1 + 81.076 20.551 1 + 89.038 4720.510 471 + 90.042 834.361 82 + 91.053 1037.813 102 + 92.052 76.038 6 + 93.030 90.423 8 + 94.039 34.936 2 + 95.049 297.986 28 + 97.056 10.275 0 + 98.987 69.873 5 + 101.037 18.496 0 + 102.045 145.910 13 + 103.055 5051.377 504 + 104.046 5316.482 530 + 105.057 6557.748 654 + 106.058 166.461 15 + 111.048 18.496 0 + 114.037 20.551 1 + 115.042 396.630 38 + 116.049 3594.328 358 + 117.057 4420.469 441 + 118.066 191.122 18 + 119.068 18.496 0 + 120.081 41.102 3 + 121.065 637.074 62 + 128.046 353.473 34 + 129.048 39.046 2 + 130.063 10000.000 999 + 131.068 184.957 17 + 132.041 1165.228 115 + 133.051 4845.869 483 + 134.059 295.931 28 + 143.030 78.093 6 + 144.047 271.270 26 + 146.059 92.478 8 + 146.087 16.441 0 + 147.068 135.635 12 + 148.074 113.029 10 + 149.014 16.441 0 + 158.059 24.661 1 + 161.050 67.818 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000514.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000514.txt new file mode 100644 index 0000000..1c81b41 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000514.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-IPB_Halle-PB000514 +RECORD_TITLE: Indoleacetic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 275 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indoleacetic acid +CH$NAME: 2-(1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N +CH$LINK: KEGG C00954 +CH$LINK: PUBCHEM CID:802 +CH$LINK: COMPTOX DTXSID5020738 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0ufr-8900000000-e75b551fddf1fe5a8a97 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 39.021 48.695 3 + 41.040 16.232 0 + 43.014 25.700 1 + 45.029 14.879 0 + 50.015 223.184 21 + 51.023 545.110 53 + 52.029 181.253 17 + 53.046 36.521 2 + 55.015 22.995 1 + 55.055 40.579 3 + 57.936 24.347 1 + 62.017 32.463 2 + 62.928 143.379 13 + 63.022 885.973 87 + 64.026 89.274 7 + 64.928 79.805 6 + 65.038 1017.178 100 + 66.044 246.179 23 + 67.055 35.168 2 + 75.022 93.332 8 + 76.028 1468.957 145 + 77.037 10000.000 999 + 78.045 1813.878 180 + 79.041 1479.778 146 + 80.044 27.053 1 + 80.978 20.289 1 + 88.026 106.858 9 + 89.038 4405.519 439 + 90.045 1747.599 173 + 91.052 722.305 71 + 92.060 22.995 1 + 93.032 22.995 1 + 94.042 73.042 6 + 95.049 1460.841 145 + 96.046 43.284 3 + 98.985 31.111 2 + 101.040 120.384 11 + 102.045 568.105 55 + 103.055 7290.680 728 + 104.049 6504.802 649 + 105.056 3244.961 323 + 106.060 102.800 9 + 114.035 114.974 10 + 115.041 302.989 29 + 116.048 635.736 62 + 117.058 2018.125 200 + 118.065 68.984 5 + 119.040 20.289 1 + 121.067 123.089 11 + 128.046 681.726 67 + 129.050 150.142 14 + 130.063 5188.692 517 + 131.068 86.568 7 + 132.043 359.800 34 + 133.050 651.968 64 + 134.055 51.400 4 + 143.031 14.879 0 + 144.052 16.232 0 + 146.060 60.868 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000515.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000515.txt new file mode 100644 index 0000000..001884e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000515.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000515 +RECORD_TITLE: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H-H2O]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 276 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-carbinol +CH$NAME: H-indol-3-ylmethanol +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H9NO +CH$EXACT_MASS: 147.06841 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CO +CH$IUPAC: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 +CH$LINK: INCHIKEY IVYPNXXAYMYVSP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3712 +CH$LINK: COMPTOX DTXSID7031458 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+ +PK$SPLASH: splash10-001i-0900000000-3d625989dc1eb3b60365 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 77.037 36.248 2 + 103.056 264.095 25 + 128.048 56.962 4 + 130.063 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000516.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000516.txt new file mode 100644 index 0000000..c667744 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000516.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000516 +RECORD_TITLE: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:30 eV; [M+H-H2O]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 276 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-carbinol +CH$NAME: H-indol-3-ylmethanol +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H9NO +CH$EXACT_MASS: 147.06841 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CO +CH$IUPAC: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 +CH$LINK: INCHIKEY IVYPNXXAYMYVSP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3712 +CH$LINK: COMPTOX DTXSID7031458 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+ +PK$SPLASH: splash10-0fai-3900000000-456eeacfdc17f124472f +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 51.027 98.058 8 + 77.038 5819.348 580 + 95.050 925.891 91 + 101.040 43.372 3 + 102.045 303.602 29 + 103.056 6656.609 664 + 104.046 56.572 4 + 105.047 292.287 28 + 128.048 978.691 96 + 129.047 73.543 6 + 130.063 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000517.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000517.txt new file mode 100644 index 0000000..a9f3ad4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000517.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB000517 +RECORD_TITLE: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:40 eV; [M+H-H2O]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 276 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-carbinol +CH$NAME: H-indol-3-ylmethanol +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H9NO +CH$EXACT_MASS: 147.06841 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CO +CH$IUPAC: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 +CH$LINK: INCHIKEY IVYPNXXAYMYVSP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3712 +CH$LINK: COMPTOX DTXSID7031458 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+ +PK$SPLASH: splash10-004i-9200000000-43d8007af2a1b33116f9 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.017 42.486 3 + 51.024 1397.785 138 + 53.040 52.404 4 + 63.023 26.251 1 + 75.023 90.078 8 + 77.038 10000.000 999 + 78.036 43.075 3 + 91.050 23.403 1 + 95.050 1298.803 128 + 101.041 75.840 6 + 102.048 457.527 44 + 103.056 1945.554 193 + 104.050 31.292 2 + 105.045 437.855 42 + 119.049 21.145 1 + 128.050 255.178 24 + 129.047 67.362 5 + 130.063 849.328 83 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000518.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000518.txt new file mode 100644 index 0000000..17de9b5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000518.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000518 +RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 277 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methoxyindoleacetic acid +CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H11NO3 +CH$EXACT_MASS: 205.07389 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O +CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18986 +CH$LINK: COMPTOX DTXSID70188268 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0190000000-30a337d0188ca2b01e98 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 160.075 1349.010 133 + 206.079 10000.000 999 + 207.084 193.256 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000519.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000519.txt new file mode 100644 index 0000000..d5784a3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000519.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000519 +RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 277 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methoxyindoleacetic acid +CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H11NO3 +CH$EXACT_MASS: 205.07389 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O +CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18986 +CH$LINK: COMPTOX DTXSID70188268 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-e29f13bccd0ff61f4d73 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 160.075 10000.000 999 + 161.078 237.188 22 + 206.079 756.460 74 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000520.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000520.txt new file mode 100644 index 0000000..435fd47 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000520.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000520 +RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 277 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methoxyindoleacetic acid +CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H11NO3 +CH$EXACT_MASS: 205.07389 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O +CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18986 +CH$LINK: COMPTOX DTXSID70188268 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-27318e117029d4756f51 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 103.054 114.371 10 + 117.057 355.995 34 + 130.063 228.271 21 + 132.077 86.014 7 + 133.062 696.124 68 + 145.049 1333.883 132 + 146.055 58.364 4 + 147.065 53.729 4 + 160.075 10000.000 999 + 161.079 303.916 29 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000521.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000521.txt new file mode 100644 index 0000000..7bb5200 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000521.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-IPB_Halle-PB000521 +RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 277 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methoxyindoleacetic acid +CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H11NO3 +CH$EXACT_MASS: 205.07389 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O +CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18986 +CH$LINK: COMPTOX DTXSID70188268 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-02u1-0900000000-fc96484038377a19704e +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 45.033 80.944 7 + 77.035 367.148 35 + 79.053 232.494 22 + 89.037 71.362 6 + 90.045 482.134 47 + 91.053 168.192 15 + 95.047 50.937 4 + 101.039 67.075 5 + 103.055 1961.570 195 + 104.050 404.216 39 + 105.069 272.335 26 + 115.053 95.317 8 + 116.048 98.848 8 + 117.057 9014.046 900 + 118.050 1044.708 103 + 119.044 43.876 3 + 128.047 330.080 32 + 129.049 95.822 8 + 130.062 1174.572 116 + 131.063 126.333 11 + 132.043 611.998 60 + 133.061 3961.974 395 + 134.063 169.453 15 + 144.043 52.702 4 + 145.049 10000.000 999 + 146.055 629.145 61 + 147.065 113.977 10 + 160.075 8707.921 869 + 161.078 316.716 30 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000522.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000522.txt new file mode 100644 index 0000000..9abc50e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000522.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-IPB_Halle-PB000522 +RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 277 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methoxyindoleacetic acid +CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H11NO3 +CH$EXACT_MASS: 205.07389 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O +CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18986 +CH$LINK: COMPTOX DTXSID70188268 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-1900000000-b5ca37dc8dd19df79bca +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 45.032 51.465 4 + 65.038 39.428 2 + 75.022 54.606 4 + 77.037 1045.708 103 + 78.037 53.908 4 + 79.052 241.800 23 + 89.035 466.853 45 + 90.044 1991.277 198 + 91.051 284.717 27 + 95.048 139.044 12 + 101.038 116.364 10 + 102.046 102.931 9 + 103.054 1502.966 149 + 104.050 759.072 74 + 105.063 194.696 18 + 115.052 58.618 4 + 116.048 376.657 36 + 117.057 10000.000 999 + 118.050 1380.844 137 + 119.043 100.314 9 + 128.047 185.101 17 + 129.045 125.436 11 + 130.062 346.301 33 + 132.041 302.687 29 + 133.061 1016.225 100 + 134.061 60.363 5 + 144.039 55.129 4 + 145.049 2742.498 273 + 146.058 351.186 34 + 160.075 697.837 68 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000523.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000523.txt new file mode 100644 index 0000000..b46cce1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000523.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-IPB_Halle-PB000523 +RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:60 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 277 +COMMENT: CONFIDENCE confident structure +CH$NAME: Methoxyindoleacetic acid +CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H11NO3 +CH$EXACT_MASS: 205.07389 +CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O +CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) +CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18986 +CH$LINK: COMPTOX DTXSID70188268 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-7900000000-ceb8e6c122bb9a4d3fbb +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 45.032 62.115 5 + 51.022 91.239 8 + 63.021 80.414 7 + 64.029 90.982 8 + 65.038 144.849 13 + 66.045 43.042 3 + 75.020 220.882 21 + 76.028 43.816 3 + 77.037 2544.911 253 + 78.035 301.554 29 + 79.052 220.367 21 + 89.037 3525.606 351 + 90.044 5894.224 588 + 91.050 756.205 74 + 92.024 121.395 11 + 93.053 25.516 1 + 94.039 32.733 2 + 95.048 305.420 29 + 96.046 41.754 3 + 101.038 172.943 16 + 102.043 225.264 21 + 103.052 930.436 92 + 104.049 1383.025 137 + 105.048 180.675 17 + 115.049 57.733 4 + 116.048 1362.149 135 + 117.057 10000.000 999 + 118.053 1416.531 140 + 119.044 143.045 13 + 120.047 26.289 1 + 128.049 112.116 10 + 129.043 125.003 11 + 130.062 213.923 20 + 132.043 183.510 17 + 133.063 296.399 28 + 134.058 31.702 2 + 144.041 55.929 4 + 145.049 779.144 76 + 146.056 170.107 16 + 160.075 123.457 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000524.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000524.txt new file mode 100644 index 0000000..e523105 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000524.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000524 +RECORD_TITLE: Camalexin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 278 +COMMENT: CONFIDENCE confident structure +CH$NAME: Camalexin +CH$NAME: 3-(1,3-thiazol-2-yl)-1H-indole +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H8N2S +CH$EXACT_MASS: 200.04082 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 +CH$IUPAC: InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H +CH$LINK: INCHIKEY IYODIJVWGPRBGQ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:636970 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0090000000-c7f68d9bc46c3e59af99 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.995 302.455 29 + 142.053 216.709 20 + 160.026 109.174 9 + 168.070 125.340 11 + 174.038 119.248 10 + 201.047 10000.000 999 + 202.052 370.396 36 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000525.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000525.txt new file mode 100644 index 0000000..71b9f54 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000525.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB000525 +RECORD_TITLE: Camalexin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 278 +COMMENT: CONFIDENCE confident structure +CH$NAME: Camalexin +CH$NAME: 3-(1,3-thiazol-2-yl)-1H-indole +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H8N2S +CH$EXACT_MASS: 200.04082 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 +CH$IUPAC: InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H +CH$LINK: INCHIKEY IYODIJVWGPRBGQ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:636970 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0aou-5920000000-f4f7ca249e6cebc4f82b +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 57.988 827.746 81 + 58.995 10000.000 999 + 89.038 360.844 35 + 91.053 197.489 18 + 98.006 323.053 31 + 116.050 2328.416 231 + 117.056 1387.297 137 + 130.063 1109.350 109 + 142.053 4733.634 472 + 143.060 2492.990 248 + 148.019 371.815 36 + 160.024 2434.475 242 + 167.061 165.793 15 + 168.069 1515.299 150 + 169.076 308.424 29 + 173.030 926.490 91 + 174.037 1204.438 119 + 200.037 741.192 73 + 201.047 4096.062 408 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000526.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000526.txt new file mode 100644 index 0000000..464a133 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000526.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-IPB_Halle-PB000526 +RECORD_TITLE: Camalexin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 278 +COMMENT: CONFIDENCE confident structure +CH$NAME: Camalexin +CH$NAME: 3-(1,3-thiazol-2-yl)-1H-indole +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C11H8N2S +CH$EXACT_MASS: 200.04082 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 +CH$IUPAC: InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H +CH$LINK: INCHIKEY IYODIJVWGPRBGQ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:636970 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0aor-9800000000-a16dc6829b96b2ef1e8c +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 57.987 3176.101 316 + 58.995 10000.000 999 + 59.999 77.568 6 + 63.025 176.101 16 + 65.041 134.172 12 + 77.038 643.606 63 + 88.029 201.258 19 + 89.038 4266.248 425 + 90.045 1886.793 187 + 91.054 322.851 31 + 98.009 174.004 16 + 102.044 335.430 32 + 103.055 899.371 88 + 114.039 459.119 44 + 115.041 1832.285 182 + 116.049 4679.245 466 + 117.056 2788.260 277 + 128.046 270.440 26 + 129.055 662.474 65 + 130.063 1295.597 128 + 133.009 316.562 30 + 140.053 360.587 35 + 141.058 266.247 25 + 142.053 2930.818 292 + 143.059 1171.908 116 + 148.018 98.532 8 + 155.053 71.279 6 + 156.073 67.086 5 + 160.023 677.149 66 + 168.065 119.497 10 + 172.021 94.340 8 + 173.029 966.457 95 + 200.048 163.522 15 + 201.038 83.857 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000527.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000527.txt new file mode 100644 index 0000000..483fea7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000527.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000527 +RECORD_TITLE: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 279 +COMMENT: CONFIDENCE structure hypothesis +CH$NAME: 4-methoxy-1H-indole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC=CC2=C1C(=CN2)C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 +CH$LINK: INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:146229 +CH$LINK: COMPTOX DTXSID50238250 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-a562d100439166f6b4f5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 148.075 692.132 68 + 161.047 574.991 56 + 176.070 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000528.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000528.txt new file mode 100644 index 0000000..500f8b1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000528.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000528 +RECORD_TITLE: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 279 +COMMENT: CONFIDENCE structure hypothesis +CH$NAME: 4-methoxy-1H-indole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC=CC2=C1C(=CN2)C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 +CH$LINK: INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:146229 +CH$LINK: COMPTOX DTXSID50238250 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-020c099165a8fbd1056c +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 117.058 446.648 43 + 120.082 564.882 55 + 130.064 323.126 31 + 133.051 2679.445 266 + 146.060 1108.614 109 + 148.075 3087.905 307 + 160.039 1550.709 154 + 161.047 10000.000 999 + 174.054 496.144 48 + 176.070 2268.341 225 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000529.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000529.txt new file mode 100644 index 0000000..415f564 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000529.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB000529 +RECORD_TITLE: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 279 +COMMENT: CONFIDENCE structure hypothesis +CH$NAME: 4-methoxy-1H-indole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC=CC2=C1C(=CN2)C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 +CH$LINK: INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:146229 +CH$LINK: COMPTOX DTXSID50238250 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-39344e80f4e5c8fe61a7 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 89.038 453.057 44 + 91.054 376.570 36 + 103.049 250.965 24 + 104.050 3398.172 338 + 105.057 1350.130 134 + 116.049 434.241 42 + 117.057 1025.854 101 + 118.065 525.390 51 + 131.035 859.440 84 + 132.043 1127.022 111 + 133.051 1490.152 148 + 143.040 203.558 19 + 146.060 419.334 40 + 159.031 632.667 62 + 160.039 10000.000 999 + 161.047 1617.467 160 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000530.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000530.txt new file mode 100644 index 0000000..d55df6e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000530.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000530 +RECORD_TITLE: 4-methoxy-1H-indole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 279 +COMMENT: CONFIDENCE structure hypothesis +CH$NAME: 4-methoxy-1H-indole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: COC1=CC=CC2=C1C(=CN2)C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 +CH$LINK: INCHIKEY GDVCEQRAPMIJBG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:146229 +CH$LINK: COMPTOX DTXSID50238250 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-1900000000-9c593231fcc45b70e2db +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 77.038 737.899 72 + 78.037 722.115 71 + 89.038 1157.927 114 + 91.054 316.994 30 + 103.043 512.539 50 + 104.050 10000.000 999 + 105.057 663.802 65 + 114.034 273.588 26 + 117.057 584.006 57 + 131.035 635.742 62 + 132.043 1043.932 103 + 160.039 2311.470 230 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000531.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000531.txt new file mode 100644 index 0000000..b9f07c1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000531.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000531 +RECORD_TITLE: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 280 +COMMENT: CONFIDENCE confident structure +CH$NAME: 1-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: CON1C=C(C2=CC=CC=C21)C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:398554 +CH$LINK: COMPTOX DTXSID50327976 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-9ba1a14e0bf669985c32 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 116.050 1025.201 101 + 117.057 465.203 45 + 133.051 3483.606 347 + 145.053 324.764 31 + 148.075 2090.779 208 + 161.047 3568.028 355 + 176.067 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000532.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000532.txt new file mode 100644 index 0000000..3ec1f8a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000532.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000532 +RECORD_TITLE: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 280 +COMMENT: CONFIDENCE confident structure +CH$NAME: 1-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: CON1C=C(C2=CC=CC=C21)C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:398554 +CH$LINK: COMPTOX DTXSID50327976 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0159-0900000000-d0356d0c35638bfff423 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 89.038 747.491 73 + 90.046 415.558 40 + 91.053 336.025 32 + 104.050 3418.795 340 + 105.057 5460.073 545 + 116.050 5385.051 537 + 117.057 5728.998 571 + 118.065 183.515 17 + 132.044 1039.499 102 + 133.051 10000.000 999 + 144.044 2224.740 221 + 145.052 2832.365 282 + 148.074 737.523 72 + 159.031 265.200 25 + 160.041 332.142 32 + 161.048 3107.113 309 + 176.070 443.521 43 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000533.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000533.txt new file mode 100644 index 0000000..3a51445 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000533.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000533 +RECORD_TITLE: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 280 +COMMENT: CONFIDENCE confident structure +CH$NAME: 1-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: CON1C=C(C2=CC=CC=C21)C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:398554 +CH$LINK: COMPTOX DTXSID50327976 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uy3-4900000000-8fc57bab085f33de16c3 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 89.038 5562.929 555 + 90.046 4608.246 459 + 104.049 10000.000 999 + 105.057 1506.874 149 + 116.050 2835.599 282 + 117.057 4615.841 460 + 132.043 1020.142 101 + 144.045 1642.488 163 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000534.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000534.txt new file mode 100644 index 0000000..8da5616 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000534.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000534 +RECORD_TITLE: 1-methoxyindole-3-carbaldehyde; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 280 +COMMENT: CONFIDENCE confident structure +CH$NAME: 1-methoxyindole-3-carbaldehyde +CH$COMPOUND_CLASS: Natural Product; Indole, Glucosinolate degradation product +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.06333 +CH$SMILES: CON1C=C(C2=CC=CC=C21)C=O +CH$IUPAC: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 +CH$LINK: INCHIKEY NFGIENSPALNOON-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:398554 +CH$LINK: COMPTOX DTXSID50327976 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 176.07115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-9400000000-e6d639428c5314b4e1c2 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 77.039 1087.384 107 + 89.038 10000.000 999 + 90.046 2777.229 276 + 104.050 4822.129 481 + 116.050 1548.918 153 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000551.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000551.txt new file mode 100644 index 0000000..6b65724 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000551.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000551 +RECORD_TITLE: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 285 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-acetyl-L-valine +CH$NAME: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H18N2O3 +CH$EXACT_MASS: 274.13174 +CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N +CH$LINK: PUBCHEM CID:446641 +CH$LINK: COMPTOX DTXSID70332229 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0190000000-f3da96c4a9eb3c5eb8b9 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.079 338.942 32 + 118.087 1426.481 141 + 130.065 1207.023 119 + 229.133 10000.000 999 + 257.120 1011.948 100 + 275.138 9344.062 933 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000552.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000552.txt new file mode 100644 index 0000000..239a740 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000552.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000552 +RECORD_TITLE: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 285 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-acetyl-L-valine +CH$NAME: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H18N2O3 +CH$EXACT_MASS: 274.13174 +CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N +CH$LINK: PUBCHEM CID:446641 +CH$LINK: COMPTOX DTXSID70332229 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-2910000000-2350c9b928a9ad8c6e72 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.081 3691.742 368 + 118.088 2117.743 210 + 130.066 10000.000 999 + 229.133 1757.972 174 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000553.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000553.txt new file mode 100644 index 0000000..619d44d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000553.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000553 +RECORD_TITLE: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 285 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-acetyl-L-valine +CH$NAME: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H18N2O3 +CH$EXACT_MASS: 274.13174 +CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N +CH$LINK: PUBCHEM CID:446641 +CH$LINK: COMPTOX DTXSID70332229 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-3900000000-2dcdac483e04b6e4aa9b +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.055 146.109 13 + 72.081 3836.222 382 + 118.087 50.968 4 + 130.064 10000.000 999 + 130.129 61.162 5 + 131.067 112.130 10 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000554.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000554.txt new file mode 100644 index 0000000..49d894b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000554.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000554 +RECORD_TITLE: Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 285 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-acetyl-L-valine +CH$NAME: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H18N2O3 +CH$EXACT_MASS: 274.13174 +CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N +CH$LINK: PUBCHEM CID:446641 +CH$LINK: COMPTOX DTXSID70332229 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-2900000000-789767c18ed0285ce9b8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.057 1073.919 106 + 72.079 2036.262 202 + 77.042 292.887 28 + 103.058 706.648 69 + 128.047 106.927 9 + 130.065 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000615.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000615.txt new file mode 100644 index 0000000..53d3f0b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000615.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000615 +RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 302 +COMMENT: CONFIDENCE confident structure +CH$NAME: 1H-indole-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H7NO2 +CH$EXACT_MASS: 161.04768 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O +CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:69867 +CH$LINK: COMPTOX DTXSID50227886 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-02t9-0900000000-6053c6788a142676471b +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 116.053 268.772 25 + 118.068 10000.000 999 + 144.045 4588.819 457 + 162.060 9466.467 945 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000616.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000616.txt new file mode 100644 index 0000000..e9104c6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000616.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000616 +RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 302 +COMMENT: CONFIDENCE confident structure +CH$NAME: 1H-indole-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H7NO2 +CH$EXACT_MASS: 161.04768 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O +CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:69867 +CH$LINK: COMPTOX DTXSID50227886 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014l-1900000000-1995f9dbe32f987d490a +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 89.043 498.243 48 + 91.058 4018.300 400 + 116.051 7117.669 710 + 117.060 999.275 98 + 118.068 10000.000 999 + 144.046 5931.484 592 + 162.060 877.085 86 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000617.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000617.txt new file mode 100644 index 0000000..15e3ba0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000617.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000617 +RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 302 +COMMENT: CONFIDENCE confident structure +CH$NAME: 1H-indole-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H7NO2 +CH$EXACT_MASS: 161.04768 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O +CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:69867 +CH$LINK: COMPTOX DTXSID50227886 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014l-9800000000-670cc23cba665a2c274c +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.039 655.230 64 + 89.042 4626.976 461 + 90.045 339.051 32 + 91.058 10000.000 999 + 116.051 7446.351 743 + 117.060 2787.084 277 + 118.067 2563.068 255 + 144.047 1179.280 116 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000618.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000618.txt new file mode 100644 index 0000000..8fd05e8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000618.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000618 +RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 302 +COMMENT: CONFIDENCE confident structure +CH$NAME: 1H-indole-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C9H7NO2 +CH$EXACT_MASS: 161.04768 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O +CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:69867 +CH$LINK: COMPTOX DTXSID50227886 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00ko-9100000000-933c5733f214b898f898 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.023 1007.427 99 + 65.041 4018.349 400 + 89.042 10000.000 999 + 90.046 1870.686 186 + 91.058 9393.621 938 + 116.051 2608.999 259 + 117.058 2418.523 240 + 118.067 425.513 41 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000619.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000619.txt new file mode 100644 index 0000000..4f13981 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000619.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000619 +RECORD_TITLE: Syringaldehyde; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 303 +COMMENT: CONFIDENCE confident structure +CH$NAME: Syringaldehyde +CH$NAME: 4-hydroxy-3,5-dimethoxybenzaldehyde +CH$COMPOUND_CLASS: Natural Product; Benzaldehyde +CH$FORMULA: C9H10O4 +CH$EXACT_MASS: 182.05791 +CH$SMILES: COC1=CC(=CC(=C1O)OC)C=O +CH$IUPAC: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +CH$LINK: INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:8655 +CH$LINK: COMPTOX DTXSID2059643 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-05gi-0900000000-ec8dfff58a288a3a2202 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.042 262.446 25 + 95.053 1409.957 139 + 123.047 10000.000 999 + 140.050 1604.794 159 + 155.073 9511.985 950 + 182.061 137.677 12 + 183.072 7807.622 779 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000620.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000620.txt new file mode 100644 index 0000000..0139cd5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000620.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000620 +RECORD_TITLE: Syringaldehyde; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 303 +COMMENT: CONFIDENCE confident structure +CH$NAME: Syringaldehyde +CH$NAME: 4-hydroxy-3,5-dimethoxybenzaldehyde +CH$COMPOUND_CLASS: Natural Product; Benzaldehyde +CH$FORMULA: C9H10O4 +CH$EXACT_MASS: 182.05791 +CH$SMILES: COC1=CC(=CC(=C1O)OC)C=O +CH$IUPAC: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +CH$LINK: INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:8655 +CH$LINK: COMPTOX DTXSID2059643 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-002b-9500000000-648b4cea88c99f600180 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.021 307.203 29 + 65.040 433.128 42 + 67.056 1108.420 109 + 77.041 5668.027 565 + 93.037 173.666 16 + 95.054 10000.000 999 + 105.050 348.717 33 + 123.047 4430.222 442 + 125.026 529.302 51 + 140.052 4073.894 406 + 155.075 300.284 29 + 182.060 305.127 29 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000621.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000621.txt new file mode 100644 index 0000000..3d0bbb0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000621.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB000621 +RECORD_TITLE: Syringaldehyde; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 303 +COMMENT: CONFIDENCE confident structure +CH$NAME: Syringaldehyde +CH$NAME: 4-hydroxy-3,5-dimethoxybenzaldehyde +CH$COMPOUND_CLASS: Natural Product; Benzaldehyde +CH$FORMULA: C9H10O4 +CH$EXACT_MASS: 182.05791 +CH$SMILES: COC1=CC(=CC(=C1O)OC)C=O +CH$IUPAC: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +CH$LINK: INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:8655 +CH$LINK: COMPTOX DTXSID2059643 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-9100000000-54826f5ed4bf4c650678 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.040 155.733 14 + 55.021 632.665 62 + 65.040 3322.951 331 + 67.055 1784.115 177 + 77.041 10000.000 999 + 80.028 421.452 41 + 93.037 422.426 41 + 95.054 5514.892 550 + 97.034 875.024 86 + 105.048 496.399 48 + 123.044 223.866 21 + 125.026 2120.887 211 + 140.052 1408.409 139 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000622.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000622.txt new file mode 100644 index 0000000..577ad41 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000622.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB000622 +RECORD_TITLE: Syringaldehyde; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 303 +COMMENT: CONFIDENCE confident structure +CH$NAME: Syringaldehyde +CH$NAME: 4-hydroxy-3,5-dimethoxybenzaldehyde +CH$COMPOUND_CLASS: Natural Product; Benzaldehyde +CH$FORMULA: C9H10O4 +CH$EXACT_MASS: 182.05791 +CH$SMILES: COC1=CC(=CC(=C1O)OC)C=O +CH$IUPAC: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 +CH$LINK: INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:8655 +CH$LINK: COMPTOX DTXSID2059643 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00or-9000000000-03822b23e64682ed8879 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 39.024 479.811 46 + 41.040 865.011 85 + 51.026 1142.085 113 + 52.034 1316.101 130 + 55.020 974.827 96 + 65.040 6773.103 676 + 66.045 304.105 29 + 67.056 1569.522 155 + 69.036 248.353 23 + 77.042 10000.000 999 + 79.020 317.621 30 + 80.029 1145.464 113 + 95.054 2791.012 278 + 97.034 2949.823 293 + 105.048 361.548 35 + 107.016 486.569 47 + 125.026 1574.590 156 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000623.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000623.txt new file mode 100644 index 0000000..1162999 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000623.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000623 +RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 304 +COMMENT: CONFIDENCE confident structure +CH$NAME: o-Anisic acid +CH$NAME: 2-methoxybenzoic acid +CH$COMPOUND_CLASS: Natural Product; benzenoid +CH$FORMULA: C8H8O3 +CH$EXACT_MASS: 152.04734 +CH$SMILES: COC1=CC=CC=C1C(=O)O +CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) +CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:11370 +CH$LINK: COMPTOX DTXSID3060376 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-2ec02738512fec538d47 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 135.045 10000.000 999 + 153.058 450.152 44 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000624.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000624.txt new file mode 100644 index 0000000..2a77c98 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000624.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000624 +RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 304 +COMMENT: CONFIDENCE confident structure +CH$NAME: o-Anisic acid +CH$NAME: 2-methoxybenzoic acid +CH$COMPOUND_CLASS: Natural Product; benzenoid +CH$FORMULA: C8H8O3 +CH$EXACT_MASS: 152.04734 +CH$SMILES: COC1=CC=CC=C1C(=O)O +CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) +CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:11370 +CH$LINK: COMPTOX DTXSID3060376 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-3900000000-d6fc6b20fe7614a09f5c +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 77.039 2646.401 263 + 79.055 632.991 62 + 92.026 432.722 42 + 95.051 552.526 54 + 105.040 337.059 32 + 107.049 133.214 12 + 120.024 180.599 17 + 135.045 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000625.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000625.txt new file mode 100644 index 0000000..f927756 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000625.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000625 +RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 304 +COMMENT: CONFIDENCE confident structure +CH$NAME: o-Anisic acid +CH$NAME: 2-methoxybenzoic acid +CH$COMPOUND_CLASS: Natural Product; benzenoid +CH$FORMULA: C8H8O3 +CH$EXACT_MASS: 152.04734 +CH$SMILES: COC1=CC=CC=C1C(=O)O +CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) +CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:11370 +CH$LINK: COMPTOX DTXSID3060376 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004l-9000000000-616484432f9d11c3ac1e +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 51.024 1627.149 161 + 63.024 247.964 23 + 64.032 814.480 80 + 77.039 10000.000 999 + 79.058 307.692 29 + 92.027 7055.204 704 + 95.053 1399.095 138 + 105.044 675.113 66 + 135.045 537.557 52 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000626.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000626.txt new file mode 100644 index 0000000..260597b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000626.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000626 +RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 304 +COMMENT: CONFIDENCE confident structure +CH$NAME: o-Anisic acid +CH$NAME: 2-methoxybenzoic acid +CH$COMPOUND_CLASS: Natural Product; benzenoid +CH$FORMULA: C8H8O3 +CH$EXACT_MASS: 152.04734 +CH$SMILES: COC1=CC=CC=C1C(=O)O +CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) +CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:11370 +CH$LINK: COMPTOX DTXSID3060376 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0ikc-9000000000-d2000913539e4a48bd80 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.016 543.616 53 + 51.024 10000.000 999 + 54.047 278.129 26 + 63.024 7648.546 763 + 64.032 6489.675 647 + 65.036 96.924 8 + 77.039 6047.198 603 + 81.040 181.205 17 + 92.028 7286.135 727 + 95.052 526.759 51 + 105.043 189.633 17 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000627.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000627.txt new file mode 100644 index 0000000..aaf6f19 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000627.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000627 +RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 305 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kinetin +CH$NAME: N-(furan-2-ylmethyl)-7H-purin-6-amine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H9N5O +CH$EXACT_MASS: 215.08071 +CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 +CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N +CH$LINK: KEGG C08272 +CH$LINK: PUBCHEM CID:3830 +CH$LINK: COMPTOX DTXSID9035175 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-1090000000-41ad42056b51b72ce86a +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 81.034 1143.893 113 + 148.061 945.030 93 + 188.095 80.544 7 + 216.089 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000628.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000628.txt new file mode 100644 index 0000000..0bdb28d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000628.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000628 +RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 305 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kinetin +CH$NAME: N-(furan-2-ylmethyl)-7H-purin-6-amine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H9N5O +CH$EXACT_MASS: 215.08071 +CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 +CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N +CH$LINK: KEGG C08272 +CH$LINK: PUBCHEM CID:3830 +CH$LINK: COMPTOX DTXSID9035175 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9110000000-43394feb6e4bdfeecb4d +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 81.034 10000.000 999 + 136.062 188.110 17 + 148.062 1149.559 113 + 173.071 229.580 21 + 188.096 569.305 55 + 216.089 1144.582 113 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000629.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000629.txt new file mode 100644 index 0000000..152f8bc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000629.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB000629 +RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 305 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kinetin +CH$NAME: N-(furan-2-ylmethyl)-7H-purin-6-amine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H9N5O +CH$EXACT_MASS: 215.08071 +CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 +CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N +CH$LINK: KEGG C08272 +CH$LINK: PUBCHEM CID:3830 +CH$LINK: COMPTOX DTXSID9035175 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-9000000000-ae066c9cd1bdc816afb5 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 53.039 986.818 97 + 81.034 10000.000 999 + 119.037 201.057 19 + 136.062 146.689 13 + 148.062 274.914 26 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000630.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000630.txt new file mode 100644 index 0000000..f64066b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000630.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000630 +RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 305 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kinetin +CH$NAME: N-(furan-2-ylmethyl)-7H-purin-6-amine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H9N5O +CH$EXACT_MASS: 215.08071 +CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 +CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N +CH$LINK: KEGG C08272 +CH$LINK: PUBCHEM CID:3830 +CH$LINK: COMPTOX DTXSID9035175 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0f89-9000000000-4ccae572aad078c08f52 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 51.027 116.769 10 + 53.039 5806.033 579 + 67.028 97.308 8 + 81.034 10000.000 999 + 92.028 152.449 14 + 93.032 42.167 3 + 94.043 116.769 10 + 119.035 590.334 58 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000641.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000641.txt new file mode 100644 index 0000000..2458ef5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000641.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000641 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 321 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbene +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: KEGG C03582 +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0390000000-f8caace8d6c937282e65 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 107.050 207.444 19 + 111.045 120.133 11 + 119.050 526.762 51 + 135.044 2609.675 259 + 183.082 197.040 18 + 211.081 311.595 30 + 229.087 10000.000 999 + 230.094 504.559 49 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000642.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000642.txt new file mode 100644 index 0000000..e4088c3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000642.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-IPB_Halle-PB000642 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 321 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbene +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: KEGG C03582 +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-052r-1900000000-d06e6e1c144b2d48b364 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 55.020 138.384 12 + 68.998 237.466 22 + 71.013 94.002 8 + 79.054 143.532 13 + 85.029 82.319 7 + 91.055 3200.537 319 + 95.051 304.163 29 + 107.050 8182.632 817 + 108.053 213.026 20 + 109.029 270.143 26 + 111.045 624.441 61 + 119.050 3692.927 368 + 120.058 1011.862 100 + 121.029 584.602 57 + 123.044 440.466 43 + 131.063 228.962 21 + 135.044 10000.000 999 + 136.050 1289.615 127 + 141.066 473.814 46 + 145.060 842.659 83 + 147.040 120.524 11 + 151.035 149.284 13 + 153.066 331.916 32 + 155.082 542.972 53 + 157.063 177.216 16 + 159.078 309.087 29 + 161.089 137.489 12 + 165.068 1816.473 180 + 169.064 141.159 13 + 171.044 135.788 12 + 173.073 279.543 26 + 183.079 1741.943 173 + 187.074 256.714 24 + 193.066 712.847 70 + 201.090 230.304 22 + 211.078 875.559 86 + 212.084 92.502 8 + 229.087 1865.936 185 + 230.091 104.454 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000643.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000643.txt new file mode 100644 index 0000000..9bb18dc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000643.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-IPB_Halle-PB000643 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 321 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbene +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: KEGG C03582 +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0aou-3900000000-bb14be278509155e8ce6 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 43.017 174.877 16 + 55.018 553.559 54 + 65.037 877.378 86 + 67.053 210.359 20 + 68.996 1147.992 113 + 71.011 120.507 11 + 77.037 2192.037 218 + 79.052 1425.300 141 + 81.032 482.382 47 + 91.053 5775.194 576 + 92.059 254.863 24 + 93.033 133.897 12 + 95.049 681.818 67 + 105.049 349.190 33 + 107.049 10000.000 999 + 108.053 331.818 32 + 109.028 290.345 28 + 110.036 119.098 10 + 111.044 137.315 12 + 115.054 772.375 76 + 117.069 138.020 12 + 119.050 755.814 74 + 120.058 1542.636 153 + 121.029 766.032 75 + 123.043 357.294 34 + 127.052 218.464 20 + 128.060 419.662 40 + 129.069 467.583 45 + 131.050 315.610 30 + 135.044 626.498 61 + 136.052 494.010 48 + 139.051 208.844 19 + 141.066 770.613 76 + 144.052 365.046 35 + 145.060 548.273 53 + 152.058 570.472 56 + 153.066 1538.055 152 + 154.074 522.199 51 + 155.080 887.245 87 + 157.063 227.097 21 + 164.061 536.998 52 + 165.069 5334.743 532 + 166.074 430.937 42 + 168.056 485.201 47 + 169.065 139.077 12 + 181.066 996.124 98 + 182.074 458.069 44 + 183.081 314.412 30 + 193.071 163.953 15 + 194.074 142.706 13 + 210.072 203.030 19 + 211.081 120.860 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000661.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000661.txt new file mode 100644 index 0000000..c4e5c0f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000661.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-IPB_Halle-PB000661 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 321 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbene +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: KEGG C03582 +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-016r-8900000000-7a10869ce89fa2c7828f +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 39.021 184.509 17 + 41.037 203.873 19 + 43.017 387.967 37 + 51.023 512.448 50 + 53.039 615.284 60 + 55.018 1273.859 126 + 63.021 335.615 32 + 65.037 6071.922 606 + 66.042 221.784 21 + 67.053 557.192 54 + 68.996 2533.195 252 + 71.012 104.426 9 + 77.036 10000.000 999 + 78.042 409.405 39 + 79.052 2209.544 219 + 80.057 106.846 9 + 81.032 1078.147 106 + 89.037 543.707 53 + 90.045 135.408 12 + 91.053 7309.820 729 + 92.058 338.520 32 + 93.033 177.040 16 + 94.042 390.041 38 + 95.049 1986.860 197 + 103.056 340.456 33 + 105.045 774.551 76 + 107.049 5132.088 512 + 108.052 187.275 17 + 115.053 3033.887 302 + 116.061 381.535 37 + 117.069 99.585 8 + 118.041 207.261 19 + 119.049 968.880 95 + 120.057 673.098 66 + 121.030 431.743 42 + 123.043 118.949 10 + 126.044 167.566 15 + 127.053 724.066 71 + 128.060 1798.755 178 + 129.068 576.764 56 + 131.049 642.462 63 + 139.051 2214.385 220 + 140.058 487.414 47 + 141.067 520.194 51 + 144.053 410.788 40 + 145.060 543.568 53 + 151.049 354.772 34 + 152.058 3172.891 316 + 153.065 2383.126 237 + 154.072 404.703 39 + 155.059 605.671 59 + 157.062 283.748 27 + 163.053 1189.488 117 + 164.061 2512.448 250 + 165.069 4943.983 493 + 166.072 352.490 34 + 168.057 440.318 43 + 169.062 194.882 18 + 181.065 2015.906 200 + 182.071 245.297 23 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000681.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000681.txt new file mode 100644 index 0000000..7ee6e1a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000681.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000681 +RECORD_TITLE: Phloretin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phloretin +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one +CH$COMPOUND_CLASS: Natural Product; Dihydrochalcone +CH$FORMULA: C15H14O5 +CH$EXACT_MASS: 274.08412 +CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: KEGG C00774 +CH$LINK: PUBCHEM CID:4788 +CH$LINK: COMPTOX DTXSID6022393 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a6r-0940000000-4efa4b943568aeb36bfe +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 107.049 10000.000 999 + 108.053 162.758 15 + 127.038 376.225 36 + 149.059 2124.599 211 + 169.052 4375.630 436 + 275.092 8442.511 843 + 275.250 462.208 45 + 276.095 342.556 33 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000682.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000682.txt new file mode 100644 index 0000000..7cd0a20 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000682.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB000682 +RECORD_TITLE: Phloretin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phloretin +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one +CH$COMPOUND_CLASS: Natural Product; Dihydrochalcone +CH$FORMULA: C15H14O5 +CH$EXACT_MASS: 274.08412 +CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: KEGG C00774 +CH$LINK: PUBCHEM CID:4788 +CH$LINK: COMPTOX DTXSID6022393 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0900000000-f6a73eb3753eaa9c13ac +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 107.049 10000.000 999 + 108.052 238.880 22 + 151.037 131.560 12 + 169.051 1814.780 180 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000701.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000701.txt new file mode 100644 index 0000000..02d2a85 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000701.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB000701 +RECORD_TITLE: Phloretin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phloretin +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one +CH$COMPOUND_CLASS: Natural Product; Dihydrochalcone +CH$FORMULA: C15H14O5 +CH$EXACT_MASS: 274.08412 +CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: KEGG C00774 +CH$LINK: PUBCHEM CID:4788 +CH$LINK: COMPTOX DTXSID6022393 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0900000000-0c999f95c930697ca836 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.038 118.736 10 + 79.055 87.614 7 + 107.049 10000.000 999 + 108.052 263.031 25 + 123.043 152.688 14 + 151.037 243.540 23 + 169.051 160.547 15 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000702.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000702.txt new file mode 100644 index 0000000..ca03e69 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000702.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB000702 +RECORD_TITLE: Phloretin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phloretin +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one +CH$COMPOUND_CLASS: Natural Product; Dihydrochalcone +CH$FORMULA: C15H14O5 +CH$EXACT_MASS: 274.08412 +CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 +CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: KEGG C00774 +CH$LINK: PUBCHEM CID:4788 +CH$LINK: COMPTOX DTXSID6022393 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-2900000000-b071b34e8decf08d20cb +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.020 144.140 13 + 67.018 107.537 9 + 77.039 1559.628 154 + 79.055 675.271 66 + 95.051 268.456 25 + 107.049 10000.000 999 + 108.052 286.009 27 + 123.043 146.257 13 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000741.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000741.txt new file mode 100644 index 0000000..3729a54 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000741.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000741 +RECORD_TITLE: Luteolin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 361 +COMMENT: CONFIDENCE confident structure +CH$NAME: Luteolin +CH$NAME: 5,7,3',4'-tetrahydroxy-flavone +CH$COMPOUND_CLASS: Natural Product; Flavone +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +CH$LINK: INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N +CH$LINK: KEGG C01514 +CH$LINK: PUBCHEM CID:5280445 +CH$LINK: COMPTOX DTXSID4074988 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-4069630b164c0619cb91 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 287.056 10000.000 999 + 288.062 336.206 32 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000742.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000742.txt new file mode 100644 index 0000000..d6fa00d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000742.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000742 +RECORD_TITLE: Luteolin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 361 +COMMENT: CONFIDENCE confident structure +CH$NAME: Luteolin +CH$NAME: 5,7,3',4'-tetrahydroxy-flavone +CH$COMPOUND_CLASS: Natural Product; Flavone +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +CH$LINK: INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N +CH$LINK: KEGG C01514 +CH$LINK: PUBCHEM CID:5280445 +CH$LINK: COMPTOX DTXSID4074988 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-32d872624745be3abab3 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 153.020 108.118 9 + 287.056 10000.000 999 + 288.062 466.012 45 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000743.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000743.txt new file mode 100644 index 0000000..cd391d3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000743.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-IPB_Halle-PB000743 +RECORD_TITLE: Luteolin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 361 +COMMENT: CONFIDENCE confident structure +CH$NAME: Luteolin +CH$NAME: 5,7,3',4'-tetrahydroxy-flavone +CH$COMPOUND_CLASS: Natural Product; Flavone +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +CH$LINK: INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N +CH$LINK: KEGG C01514 +CH$LINK: PUBCHEM CID:5280445 +CH$LINK: COMPTOX DTXSID4074988 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0f79-0980000000-e245bb6cbc97af71cd5e +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 67.018 257.309 24 + 68.996 198.486 18 + 89.038 161.870 15 + 107.048 123.989 11 + 111.007 233.672 22 + 117.032 564.586 55 + 125.020 104.437 9 + 135.043 2403.069 239 + 137.023 737.300 72 + 139.054 129.173 11 + 153.018 7735.849 772 + 154.022 178.457 16 + 157.065 148.041 13 + 161.026 904.624 89 + 171.042 226.415 21 + 179.039 358.905 34 + 185.065 216.255 20 + 203.040 157.412 14 + 213.059 323.865 31 + 231.067 118.122 10 + 241.054 1139.125 112 + 245.049 162.347 15 + 269.048 486.212 47 + 287.055 10000.000 999 + 288.060 518.764 50 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000744.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000744.txt new file mode 100644 index 0000000..2fe2d8b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000744.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-IPB_Halle-PB000744 +RECORD_TITLE: Luteolin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 361 +COMMENT: CONFIDENCE confident structure +CH$NAME: Luteolin +CH$NAME: 5,7,3',4'-tetrahydroxy-flavone +CH$COMPOUND_CLASS: Natural Product; Flavone +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +CH$LINK: INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N +CH$LINK: KEGG C01514 +CH$LINK: PUBCHEM CID:5280445 +CH$LINK: COMPTOX DTXSID4074988 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uy0-2900000000-59881a247e3abd241d7b +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 55.019 167.805 15 + 63.023 90.146 8 + 67.018 2025.756 201 + 68.997 2999.440 298 + 77.039 390.705 38 + 79.055 426.764 41 + 81.035 280.683 27 + 83.014 151.904 14 + 87.022 99.104 8 + 89.039 3101.344 309 + 91.054 95.633 8 + 97.030 372.788 36 + 103.054 93.673 8 + 105.035 199.720 18 + 107.049 353.471 34 + 109.027 258.679 24 + 111.008 357.055 34 + 115.053 1143.897 113 + 117.033 2449.608 243 + 121.029 106.215 9 + 125.024 362.094 35 + 127.049 466.573 45 + 128.060 1261.478 125 + 129.066 510.470 50 + 131.048 161.926 15 + 133.027 196.361 18 + 135.043 2515.677 250 + 137.025 1780.515 177 + 139.054 1973.124 196 + 143.045 266.349 25 + 145.062 261.646 25 + 147.042 257.559 24 + 153.018 10000.000 999 + 154.023 284.826 27 + 155.056 364.894 35 + 157.065 595.745 58 + 161.026 2645.017 263 + 167.053 284.826 27 + 168.060 117.973 10 + 171.047 673.012 66 + 179.040 136.226 12 + 184.058 210.358 20 + 185.064 479.115 46 + 187.044 114.670 10 + 195.048 253.919 24 + 203.038 103.583 9 + 212.050 342.553 33 + 213.059 482.643 47 + 229.052 156.775 14 + 240.044 164.334 15 + 241.054 743.561 73 + 287.055 464.894 45 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000745.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000745.txt new file mode 100644 index 0000000..bf963e6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000745.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000745 +RECORD_TITLE: Ononin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 381 +COMMENT: CONFIDENCE confident structure +CH$NAME: Ononin +CH$NAME: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C22H22O9 +CH$EXACT_MASS: 430.12638 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N +CH$LINK: KEGG C10509 +CH$LINK: PUBCHEM CID:442813 +CH$LINK: COMPTOX DTXSID70964089 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0159-0090600000-0bd2d7a22643c7b7e7d8 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 269.081 10000.000 999 + 431.134 6915.754 690 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000746.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000746.txt new file mode 100644 index 0000000..d6be323 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000746.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB000746 +RECORD_TITLE: Ononin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 381 +COMMENT: CONFIDENCE confident structure +CH$NAME: Ononin +CH$NAME: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C22H22O9 +CH$EXACT_MASS: 430.12638 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N +CH$LINK: KEGG C10509 +CH$LINK: PUBCHEM CID:442813 +CH$LINK: COMPTOX DTXSID70964089 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0090000000-73d57a2194a7712e79d1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 269.081 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000781.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000781.txt new file mode 100644 index 0000000..6b4e64e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000781.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB000781 +RECORD_TITLE: Ononin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 381 +COMMENT: CONFIDENCE confident structure +CH$NAME: Ononin +CH$NAME: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C22H22O9 +CH$EXACT_MASS: 430.12638 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N +CH$LINK: KEGG C10509 +CH$LINK: PUBCHEM CID:442813 +CH$LINK: COMPTOX DTXSID70964089 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0090000000-496bc7f7d879774e97c3 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 213.094 266.063 25 + 226.062 117.072 10 + 237.055 287.273 27 + 253.052 196.520 18 + 254.059 413.509 40 + 269.081 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000782.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000782.txt new file mode 100644 index 0000000..1f27599 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000782.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-IPB_Halle-PB000782 +RECORD_TITLE: Ononin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 381 +COMMENT: CONFIDENCE confident structure +CH$NAME: Ononin +CH$NAME: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C22H22O9 +CH$EXACT_MASS: 430.12638 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N +CH$LINK: KEGG C10509 +CH$LINK: PUBCHEM CID:442813 +CH$LINK: COMPTOX DTXSID70964089 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0gb9-0290000000-7668bb15644a7d8dc6f5 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 98.983 129.636 11 + 107.047 529.592 51 + 108.018 71.591 6 + 118.038 1430.951 142 + 133.060 226.874 21 + 136.013 693.994 68 + 137.021 511.618 50 + 152.059 82.288 7 + 153.068 88.426 7 + 154.024 136.914 12 + 156.056 161.201 15 + 158.073 66.769 5 + 163.040 230.162 22 + 169.065 121.569 11 + 170.074 221.087 21 + 181.068 419.421 40 + 182.076 231.477 22 + 185.101 75.537 6 + 195.083 135.116 12 + 197.061 1035.511 102 + 198.070 492.766 48 + 209.064 91.846 8 + 213.093 2952.652 294 + 225.053 697.501 68 + 226.061 2360.807 235 + 237.055 3587.900 357 + 241.087 146.997 13 + 253.050 2853.573 284 + 254.059 3415.607 340 + 269.081 10000.000 999 + 270.086 87.988 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000783.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000783.txt new file mode 100644 index 0000000..8ae683e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000783.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000783 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: KEGG C09789 +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090230000-813cd4cab882880039a0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 129.052 125.321 11 + 147.064 187.885 17 + 273.076 10000.000 999 + 309.117 278.218 26 + 315.087 241.768 23 + 401.135 142.050 13 + 417.121 253.037 24 + 419.139 1391.442 138 + 435.133 1023.948 101 + 563.182 110.055 10 + 581.187 3370.312 336 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000784.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000784.txt new file mode 100644 index 0000000..bb7d3b2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000784.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB000784 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: KEGG C09789 +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090200000-6720eac9281b600c47b5 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 129.051 332.219 32 + 147.062 610.930 60 + 255.089 63.483 5 + 273.076 10000.000 999 + 309.121 137.276 12 + 315.089 319.984 30 + 339.090 75.995 6 + 383.125 116.476 10 + 401.137 269.005 25 + 417.126 337.113 32 + 419.140 916.803 90 + 435.136 984.502 97 + 581.191 358.728 34 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000785.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000785.txt new file mode 100644 index 0000000..93b8950 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000785.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB000785 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: KEGG C09789 +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0190000000-9a5364b689531e3430b2 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 71.047 99.587 8 + 85.028 338.757 32 + 129.052 761.136 75 + 147.063 772.206 76 + 153.016 329.821 31 + 273.076 10000.000 999 + 297.070 69.579 5 + 315.089 294.078 28 + 339.093 168.712 15 + 383.123 184.449 17 + 401.133 112.923 10 + 417.123 160.043 15 + 419.139 118.698 10 + 435.135 242.731 23 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000801.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000801.txt new file mode 100644 index 0000000..8d3846b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000801.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-IPB_Halle-PB000801 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: KEGG C09789 +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0fk9-2980000000-b3c4a010c4f3acb3b1ab +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 69.034 54.026 4 + 71.050 1325.273 131 + 75.044 110.736 10 + 85.031 1971.831 196 + 111.046 92.134 8 + 121.064 274.515 26 + 127.035 69.971 5 + 129.054 716.715 70 + 147.048 741.430 73 + 153.018 8450.704 844 + 171.033 419.080 40 + 179.039 354.239 34 + 195.034 509.434 49 + 219.030 192.665 18 + 231.067 97.874 8 + 245.056 63.779 5 + 263.056 155.461 14 + 273.076 10000.000 999 + 285.071 166.543 15 + 297.073 91.230 8 + 315.089 64.656 5 + 339.089 124.900 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000802.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000802.txt new file mode 100644 index 0000000..ee6bf7c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000802.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB000802 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: KEGG C09789 +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-1910000000-c2cc63c920f67f2f8893 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.035 144.809 13 + 71.050 989.779 97 + 85.031 1173.211 116 + 119.049 154.115 14 + 121.064 201.183 19 + 123.044 102.743 9 + 147.044 1940.828 193 + 153.019 10000.000 999 + 165.023 109.898 9 + 171.033 365.089 35 + 179.038 153.685 14 + 195.033 289.026 27 + 219.030 156.428 14 + 273.076 2407.746 239 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000803.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000803.txt new file mode 100644 index 0000000..66fdda9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000803.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000803 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H-(C12H20O9)]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: KEGG C09789 +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-C12H20O9]+ +PK$SPLASH: splash10-0udi-0910000000-a76416cd7b46715a5949 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 107.051 82.956 7 + 119.050 150.000 14 + 121.065 189.330 17 + 123.044 114.731 10 + 147.044 2249.764 223 + 153.018 10000.000 999 + 154.022 129.226 11 + 171.034 377.101 36 + 179.039 151.700 14 + 273.076 2278.565 226 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000804.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000804.txt new file mode 100644 index 0000000..7a372f2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000804.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB000804 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H-(C12H20O9)]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone glycoside +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: KEGG C09789 +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-C12H20O9]+ +PK$SPLASH: splash10-0udi-1900000000-ba0d271620d31c9e94d7 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 67.017 1029.898 101 + 68.996 402.046 39 + 69.032 105.429 9 + 81.034 80.134 7 + 91.054 395.751 38 + 95.049 124.980 11 + 97.029 218.057 20 + 107.048 183.438 17 + 111.007 206.530 19 + 119.048 1956.334 194 + 121.060 107.396 9 + 123.042 236.153 22 + 125.022 289.614 27 + 147.044 1377.262 136 + 153.018 10000.000 999 + 154.022 170.063 16 + 171.034 195.909 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000821.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000821.txt new file mode 100644 index 0000000..764bc36 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000821.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000821 +RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 421 +COMMENT: CONFIDENCE confident structure +CH$NAME: Daidzein +CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.05791 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: KEGG C10208 +CH$LINK: PUBCHEM CID:5281708 +CH$LINK: COMPTOX DTXSID9022310 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0090000000-7981137e233e44728663 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 254.856 121.759 11 + 255.065 10000.000 999 + 256.079 839.780 82 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000841.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000841.txt new file mode 100644 index 0000000..a6e73b8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000841.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB000841 +RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 421 +COMMENT: CONFIDENCE confident structure +CH$NAME: Daidzein +CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.05791 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: KEGG C10208 +CH$LINK: PUBCHEM CID:5281708 +CH$LINK: COMPTOX DTXSID9022310 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0290000000-d64d585a2d69c5127b54 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 137.011 743.329 73 + 145.017 165.227 15 + 153.060 89.496 7 + 157.057 110.292 10 + 171.076 89.920 7 + 181.063 249.301 23 + 199.075 1441.762 143 + 227.072 991.953 98 + 237.060 390.343 38 + 255.065 10000.000 999 + 256.077 810.250 80 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000842.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000842.txt new file mode 100644 index 0000000..c5f25eb --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000842.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-IPB_Halle-PB000842 +RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 421 +COMMENT: CONFIDENCE confident structure +CH$NAME: Daidzein +CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.05791 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: KEGG C10208 +CH$LINK: PUBCHEM CID:5281708 +CH$LINK: COMPTOX DTXSID9022310 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0faa-0920000000-edcf73d8925904649c95 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 55.020 614.035 60 + 65.040 403.051 39 + 68.999 341.876 33 + 81.036 387.490 37 + 89.040 158.200 14 + 91.056 3957.284 394 + 93.036 137.757 12 + 105.035 463.463 45 + 106.042 270.175 26 + 109.029 291.381 28 + 115.054 543.707 53 + 118.041 281.465 27 + 119.050 2166.285 215 + 121.028 1207.780 119 + 127.052 309.992 29 + 128.061 2840.580 283 + 129.069 1954.233 194 + 131.049 1063.921 105 + 133.028 789.779 77 + 134.036 682.990 67 + 137.023 10000.000 999 + 138.027 283.448 27 + 141.071 572.082 56 + 143.086 1183.524 117 + 144.061 162.471 15 + 145.029 1583.524 157 + 147.044 232.189 22 + 149.024 997.407 98 + 151.054 417.086 40 + 152.062 3949.657 393 + 153.070 5990.847 598 + 154.075 377.880 36 + 155.062 547.368 53 + 156.059 135.515 12 + 157.066 2074.752 206 + 158.071 100.488 9 + 165.074 393.745 38 + 167.040 106.941 9 + 168.060 146.865 13 + 169.069 729.062 71 + 170.076 260.107 25 + 171.084 2366.133 235 + 175.043 235.545 22 + 179.065 113.654 10 + 181.069 9855.072 984 + 182.076 1130.130 112 + 184.057 1310.602 130 + 185.064 314.569 30 + 197.064 1252.937 124 + 198.071 894.432 88 + 199.078 9856.598 984 + 200.082 499.924 48 + 209.067 1340.198 133 + 210.072 442.715 43 + 211.079 303.890 29 + 212.052 299.619 28 + 213.059 128.680 11 + 225.055 236.918 22 + 226.063 468.040 45 + 227.070 4575.133 456 + 228.074 220.290 21 + 237.056 3098.398 308 + 238.060 171.777 16 + 255.068 4729.214 471 + 256.072 267.124 25 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000861.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000861.txt new file mode 100644 index 0000000..99b89f4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000861.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-IPB_Halle-PB000861 +RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 421 +COMMENT: CONFIDENCE confident structure +CH$NAME: Daidzein +CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.05791 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: KEGG C10208 +CH$LINK: PUBCHEM CID:5281708 +CH$LINK: COMPTOX DTXSID9022310 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udl-3900000000-e8162c1006d0804fda78 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 53.039 297.956 28 + 55.018 768.963 75 + 65.038 3791.067 378 + 68.997 557.305 54 + 77.038 378.955 36 + 78.046 313.702 30 + 81.034 1845.572 183 + 89.039 356.397 34 + 91.055 6940.197 693 + 92.058 204.845 19 + 93.034 134.852 12 + 103.055 260.712 25 + 105.035 756.094 74 + 106.042 607.721 59 + 107.049 152.460 14 + 109.028 357.608 34 + 115.054 1315.821 130 + 116.060 168.812 15 + 118.042 399.394 38 + 119.050 798.789 78 + 121.029 589.402 57 + 127.053 915.519 90 + 128.060 4452.688 444 + 129.067 814.837 80 + 131.048 1037.396 102 + 134.036 320.363 31 + 137.024 3388.342 337 + 139.055 153.974 14 + 141.071 962.755 95 + 142.077 149.008 13 + 143.086 208.478 19 + 144.057 264.951 25 + 145.064 559.879 54 + 147.044 362.604 35 + 150.047 155.185 14 + 151.055 1154.126 114 + 152.062 10000.000 999 + 153.070 3342.922 333 + 154.076 250.265 24 + 155.059 970.174 96 + 156.060 204.693 19 + 157.067 461.620 45 + 163.059 227.858 21 + 165.075 250.871 24 + 168.062 222.256 21 + 169.070 1110.977 110 + 170.077 319.001 30 + 171.084 312.036 30 + 179.067 283.573 27 + 180.064 120.212 11 + 181.072 3859.198 384 + 182.078 482.362 47 + 184.059 678.880 66 + 197.066 1293.414 128 + 198.073 418.471 40 + 199.082 419.076 40 + 209.070 139.864 12 + 237.061 148.569 13 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000881.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000881.txt new file mode 100644 index 0000000..7aa8fb8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000881.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000881 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: KEGG C06563 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090000000-76a9cf3dd47ae8f37162 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 271.060 10000.000 999 + 272.075 257.998 24 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000882.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000882.txt new file mode 100644 index 0000000..f088c6b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000882.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB000882 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: KEGG C06563 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0190000000-af442f78e868fd43ac61 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 145.033 219.488 20 + 149.028 402.013 39 + 153.023 1026.533 101 + 159.051 158.326 14 + 197.070 114.044 10 + 215.081 1118.024 110 + 243.077 1150.046 114 + 253.062 412.397 40 + 271.060 10000.000 999 + 272.074 375.572 36 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000884.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000884.txt new file mode 100644 index 0000000..fe7e4ac --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000884.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-IPB_Halle-PB000884 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: KEGG C06563 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uxu-0940000000-c018563cc751d4f71058 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 65.038 133.181 12 + 67.018 275.712 26 + 68.997 478.147 46 + 89.038 118.721 10 + 91.054 2949.554 293 + 95.013 127.202 11 + 103.054 138.835 12 + 105.034 154.599 14 + 107.048 478.147 46 + 109.026 210.481 20 + 111.006 364.210 35 + 115.052 583.279 57 + 117.067 360.622 35 + 119.047 1993.912 198 + 121.026 1287.236 127 + 127.050 123.288 11 + 128.059 232.442 22 + 129.067 274.734 26 + 131.048 939.878 92 + 133.030 179.713 16 + 135.042 407.697 39 + 137.022 406.067 39 + 141.068 2058.056 204 + 144.054 260.274 25 + 145.027 1718.852 170 + 147.043 573.168 56 + 149.021 2936.508 292 + 150.028 287.236 27 + 151.051 113.394 10 + 152.060 225.810 21 + 153.015 10000.000 999 + 154.020 131.550 12 + 155.050 446.619 43 + 157.064 188.193 17 + 159.046 1590.563 158 + 163.041 132.420 12 + 165.020 1103.501 109 + 168.059 158.621 14 + 169.066 2835.399 282 + 173.061 550.772 54 + 175.077 368.015 35 + 178.028 107.067 9 + 181.068 156.338 14 + 183.044 539.791 52 + 185.062 233.312 22 + 187.074 1024.244 101 + 191.037 215.917 20 + 197.061 2774.516 276 + 198.067 144.923 13 + 200.048 513.590 50 + 201.055 430.202 42 + 211.041 177.865 16 + 213.056 394.216 38 + 215.070 5437.052 542 + 216.069 171.885 16 + 225.053 681.452 67 + 226.060 179.496 16 + 227.068 161.992 15 + 228.039 223.309 21 + 229.049 178.408 16 + 242.057 316.591 30 + 243.065 3558.382 354 + 253.049 2167.863 215 + 271.057 3716.025 370 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000885.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000885.txt new file mode 100644 index 0000000..cf8d78b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000885.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-IPB_Halle-PB000885 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: KEGG C06563 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014l-4900000000-5490c0b819842ba4a872 +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. + 53.040 119.678 10 + 55.018 371.807 36 + 63.023 114.040 10 + 65.038 3284.768 327 + 67.017 1175.970 116 + 68.996 2268.685 225 + 77.038 307.852 29 + 79.055 148.344 13 + 81.035 320.908 31 + 83.014 135.156 12 + 89.039 461.873 45 + 91.055 10000.000 999 + 92.059 168.780 15 + 93.034 138.184 12 + 95.014 247.871 23 + 97.030 336.235 32 + 103.056 629.707 61 + 105.037 288.363 27 + 106.042 108.477 9 + 107.049 1350.237 134 + 108.022 161.154 15 + 109.029 172.621 16 + 111.009 230.274 22 + 115.054 5422.895 541 + 116.060 465.468 45 + 117.069 547.209 53 + 118.041 264.901 25 + 119.050 1555.724 154 + 121.028 1926.206 191 + 125.024 118.884 10 + 127.053 693.661 68 + 128.061 801.892 79 + 129.068 370.104 36 + 131.049 1200.757 119 + 135.044 515.989 50 + 137.024 237.465 22 + 139.055 398.297 38 + 140.063 185.676 17 + 141.071 3829.707 381 + 142.075 134.475 12 + 144.057 724.125 71 + 145.062 844.844 83 + 147.044 426.490 41 + 149.024 625.544 61 + 150.036 447.493 43 + 151.055 439.546 42 + 152.062 709.366 69 + 153.019 6244.087 623 + 154.025 118.770 10 + 155.054 1283.255 127 + 157.067 240.303 23 + 159.052 424.409 41 + 163.045 344.182 33 + 165.023 153.586 14 + 168.062 915.232 90 + 169.070 1828.382 181 + 170.075 111.485 10 + 171.050 245.222 23 + 172.057 152.261 14 + 173.065 173.756 16 + 179.060 279.659 26 + 181.072 118.448 10 + 183.051 216.083 20 + 185.068 171.372 16 + 187.067 264.333 25 + 191.042 100.473 9 + 197.066 1327.152 131 + 200.053 403.406 39 + 201.060 93.037 8 + 213.062 377.294 36 + 215.077 313.340 30 + 253.058 155.724 14 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000886.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000886.txt new file mode 100644 index 0000000..33cac03 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000886.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB000886 +RECORD_TITLE: Harman; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 461 +COMMENT: CONFIDENCE confident structure +CH$NAME: Harman +CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product; Harmine +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08440 +CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23 +CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5281404 +CH$LINK: COMPTOX DTXSID80197568 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-8f767ae14c8cb390abd4 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 183.092 10000.000 999 + 183.201 182.477 17 + 184.105 123.842 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000901.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000901.txt new file mode 100644 index 0000000..17221bf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000901.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB000901 +RECORD_TITLE: Harman; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 461 +COMMENT: CONFIDENCE confident structure +CH$NAME: Harman +CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product; Harmine +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08440 +CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23 +CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5281404 +CH$LINK: COMPTOX DTXSID80197568 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-3206fb22991bbadfb410 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 115.059 912.179 90 + 142.071 627.920 61 + 156.088 109.031 9 + 167.072 134.466 12 + 168.077 566.032 55 + 182.095 394.615 38 + 183.092 10000.000 999 + 183.198 112.013 10 + 184.103 239.768 22 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000902.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000902.txt new file mode 100644 index 0000000..7c8e2f2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000902.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB000902 +RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 481 +COMMENT: CONFIDENCE confident structure +CH$NAME: Formononetin +CH$NAME: 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C16H12O4 +CH$EXACT_MASS: 268.07356 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O +CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 +CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: KEGG C00858 +CH$LINK: PUBCHEM CID:5280378 +CH$LINK: COMPTOX DTXSID4022311 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0090000000-30cc267828b1cb2a0168 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 269.081 10000.000 999 + 270.096 143.983 13 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001329.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001329.txt new file mode 100644 index 0000000..a2a2d0e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001329.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB001329 +RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 501 +COMMENT: CONFIDENCE confident structure +CH$NAME: Catechin +CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N +CH$LINK: KEGG C06562 +CH$LINK: PUBCHEM CID:9064 +CH$LINK: COMPTOX DTXSID3022322 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0076-0950000000-f57ee00fad87339acfd6 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 123.043 5195.263 518 + 139.039 8541.194 853 + 140.043 101.663 9 + 147.044 418.241 40 + 151.039 572.814 56 + 153.056 88.095 7 + 163.043 104.560 9 + 165.058 3732.678 372 + 169.054 369.992 35 + 181.055 108.932 9 + 207.070 184.051 17 + 249.080 298.438 28 + 273.078 571.303 56 + 291.086 10000.000 999 + 292.092 269.841 25 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001330.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001330.txt new file mode 100644 index 0000000..dc1cd1f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001330.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PB001330 +RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 501 +COMMENT: CONFIDENCE confident structure +CH$NAME: Catechin +CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N +CH$LINK: KEGG C06562 +CH$LINK: PUBCHEM CID:9064 +CH$LINK: COMPTOX DTXSID3022322 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0079-0900000000-37f1c08aaabb0a3657a3 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 95.050 129.185 11 + 119.049 271.650 26 + 123.043 5705.191 569 + 127.038 125.343 11 + 139.038 10000.000 999 + 140.042 181.210 17 + 147.044 2300.516 229 + 151.040 324.114 31 + 153.055 91.757 8 + 161.063 596.312 58 + 163.043 315.004 30 + 165.058 1789.046 177 + 169.053 256.613 24 + 179.075 452.969 44 + 181.055 174.844 16 + 189.061 193.173 18 + 207.070 1838.437 182 + 249.080 178.356 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001331.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001331.txt new file mode 100644 index 0000000..73cbba5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001331.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-IPB_Halle-PB001331 +RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 501 +COMMENT: CONFIDENCE confident structure +CH$NAME: Catechin +CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N +CH$LINK: KEGG C06562 +CH$LINK: PUBCHEM CID:9064 +CH$LINK: COMPTOX DTXSID3022322 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00dr-0900000000-53e2826e052ad8d7e162 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 55.019 405.412 39 + 65.039 86.824 7 + 67.055 227.600 21 + 68.997 250.353 24 + 77.038 73.459 6 + 83.051 167.224 15 + 91.055 271.529 26 + 93.035 268.000 25 + 95.051 341.412 33 + 97.030 102.047 9 + 105.035 171.694 16 + 107.049 111.929 10 + 111.044 817.647 80 + 115.054 499.765 48 + 119.049 1838.118 182 + 121.027 171.106 16 + 123.042 10000.000 999 + 124.046 197.953 18 + 127.038 165.106 15 + 131.047 155.459 14 + 133.064 347.059 33 + 135.044 120.871 11 + 137.026 377.882 36 + 139.039 9444.706 943 + 140.043 197.341 18 + 143.049 860.471 85 + 147.044 3298.823 328 + 148.047 90.753 8 + 149.060 93.882 8 + 151.057 342.353 33 + 153.056 116.071 10 + 159.047 128.871 11 + 161.063 1900.706 189 + 163.043 234.282 22 + 165.059 384.941 37 + 177.059 236.941 22 + 179.074 307.765 29 + 189.061 358.353 34 + 207.071 160.000 15 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001332.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001332.txt new file mode 100644 index 0000000..ca017e1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001332.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-IPB_Halle-PB001332 +RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 501 +COMMENT: CONFIDENCE confident structure +CH$NAME: Catechin +CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N +CH$LINK: KEGG C06562 +CH$LINK: PUBCHEM CID:9064 +CH$LINK: COMPTOX DTXSID3022322 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-3900000000-c715b3c6b38903a4dcd3 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 53.040 229.536 21 + 55.019 1226.240 121 + 65.039 811.840 80 + 67.055 469.440 45 + 68.997 953.600 94 + 71.013 120.000 11 + 77.039 887.040 87 + 79.055 99.424 8 + 81.034 71.680 6 + 83.051 342.720 33 + 91.055 1466.240 145 + 93.035 572.480 56 + 95.051 443.200 43 + 97.032 145.280 13 + 103.055 177.504 16 + 105.036 810.560 80 + 107.049 149.856 13 + 111.045 1368.320 135 + 115.054 1827.520 181 + 119.049 2188.480 217 + 121.031 210.656 20 + 123.043 10000.000 999 + 124.046 218.880 20 + 127.038 102.400 9 + 131.049 257.504 24 + 133.063 265.056 25 + 137.026 341.120 33 + 139.040 3103.040 309 + 143.049 538.880 52 + 147.044 1415.680 140 + 161.063 365.440 35 + 163.042 156.384 14 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001337.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001337.txt new file mode 100644 index 0000000..b5f6854 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001337.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB001337 +RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Epicatechin +CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N +CH$LINK: KEGG C09727 +CH$LINK: PUBCHEM CID:72276 +CH$LINK: COMPTOX DTXSID4045133 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000f-0960000000-fe2512960f2252fc1750 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 123.043 4707.288 469 + 139.039 7538.829 752 + 140.042 95.062 8 + 147.044 336.121 32 + 151.039 475.110 46 + 163.042 81.362 7 + 165.058 3279.172 326 + 169.052 321.266 31 + 181.054 93.708 8 + 207.069 142.095 13 + 249.080 229.510 21 + 273.077 504.182 49 + 291.086 10000.000 999 + 291.231 537.634 52 + 292.090 255.556 24 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001338.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001338.txt new file mode 100644 index 0000000..19b27d5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001338.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB001338 +RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Epicatechin +CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N +CH$LINK: KEGG C09727 +CH$LINK: PUBCHEM CID:72276 +CH$LINK: COMPTOX DTXSID4045133 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0079-0900000000-e919c87b2826d70f24b0 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 95.052 120.487 11 + 119.049 254.522 24 + 123.043 5721.032 571 + 139.039 10000.000 999 + 140.042 179.913 16 + 147.043 2208.863 219 + 151.039 314.566 30 + 161.062 528.514 51 + 163.042 286.233 27 + 165.057 1715.946 170 + 169.052 242.535 23 + 179.073 426.807 41 + 181.055 165.637 15 + 189.058 174.827 16 + 207.068 1669.815 165 + 249.079 173.375 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001339.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001339.txt new file mode 100644 index 0000000..44a56e2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001339.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-IPB_Halle-PB001339 +RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Epicatechin +CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N +CH$LINK: KEGG C09727 +CH$LINK: PUBCHEM CID:72276 +CH$LINK: COMPTOX DTXSID4045133 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00dr-0900000000-8e04eb5b34378b7cb3b0 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 55.019 371.605 36 + 65.039 79.375 6 + 67.055 223.094 21 + 68.997 219.100 20 + 77.038 63.420 5 + 83.051 140.741 13 + 91.055 281.772 27 + 93.034 221.496 21 + 95.051 332.389 32 + 97.028 87.364 7 + 105.035 161.801 15 + 107.051 98.765 8 + 111.043 690.414 68 + 115.054 444.953 43 + 119.049 1621.641 161 + 121.029 153.014 14 + 123.043 10000.000 999 + 124.046 192.229 18 + 127.038 161.002 15 + 131.048 128.903 11 + 133.064 331.300 32 + 135.044 102.977 9 + 137.029 404.720 39 + 139.039 8358.751 834 + 140.042 157.807 14 + 143.049 763.980 75 + 147.043 3084.967 307 + 148.047 90.051 8 + 151.056 332.825 32 + 153.055 104.357 9 + 159.045 114.234 10 + 161.061 1699.346 168 + 163.043 222.004 21 + 165.057 334.568 32 + 177.057 195.352 18 + 179.073 304.285 29 + 189.059 346.187 33 + 207.069 153.014 14 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001340.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001340.txt new file mode 100644 index 0000000..ebb4e10 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001340.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-IPB_Halle-PB001340 +RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Epicatechin +CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N +CH$LINK: KEGG C09727 +CH$LINK: PUBCHEM CID:72276 +CH$LINK: COMPTOX DTXSID4045133 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-3900000000-2260fbbede6201a20fd2 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 53.042 157.635 14 + 55.019 1322.618 131 + 65.039 729.851 71 + 67.018 307.692 29 + 67.055 502.296 49 + 68.998 970.379 96 + 69.033 191.389 18 + 71.014 98.932 8 + 77.039 798.852 78 + 79.055 127.440 11 + 81.070 81.711 7 + 83.051 310.907 30 + 91.055 1419.059 140 + 93.035 512.400 50 + 95.051 412.514 40 + 97.030 164.983 15 + 103.056 159.931 14 + 105.036 719.518 70 + 107.050 137.773 12 + 111.044 1221.584 121 + 115.054 1748.565 173 + 119.049 2053.961 204 + 121.032 197.704 18 + 123.043 10000.000 999 + 124.047 230.999 22 + 127.039 88.025 7 + 131.048 275.890 26 + 133.062 244.891 23 + 137.026 325.258 31 + 139.039 2770.379 276 + 143.048 493.685 48 + 147.043 1375.430 136 + 161.062 374.627 36 + 163.042 137.773 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001341.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001341.txt new file mode 100644 index 0000000..6cd9dcf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001341.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB001341 +RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 541 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rutin +CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N +CH$LINK: KEGG C05625 +CH$LINK: PUBCHEM CID:5280805 +CH$LINK: COMPTOX DTXSID3022326 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0wmi-0009506000-98ca7f7c8f3072af4481 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 147.063 121.684 11 + 303.050 10000.000 999 + 449.108 657.368 64 + 465.102 5884.210 587 + 611.161 6700.000 669 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001342.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001342.txt new file mode 100644 index 0000000..26b7bd6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001342.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB001342 +RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 541 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rutin +CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N +CH$LINK: KEGG C05625 +CH$LINK: PUBCHEM CID:5280805 +CH$LINK: COMPTOX DTXSID3022326 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0wmi-0009506000-717207d912e0da3f0ec1 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 147.064 145.520 13 + 303.050 10000.000 999 + 449.110 582.424 57 + 465.102 5798.392 578 + 611.159 6487.651 647 + 611.364 264.704 25 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001343.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001343.txt new file mode 100644 index 0000000..8ad27f4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001343.txt @@ -0,0 +1,31 @@ +ACCESSION: MSBNK-IPB_Halle-PB001343 +RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 541 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rutin +CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N +CH$LINK: KEGG C05625 +CH$LINK: PUBCHEM CID:5280805 +CH$LINK: COMPTOX DTXSID3022326 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009000000-c8c1fc25375ea6875243 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 129.052 137.728 12 + 303.049 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001344.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001344.txt new file mode 100644 index 0000000..8f07a27 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001344.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB001344 +RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:70 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 541 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rutin +CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N +CH$LINK: KEGG C05625 +CH$LINK: PUBCHEM CID:5280805 +CH$LINK: COMPTOX DTXSID3022326 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0019000000-92c9eb453c2b2bb6047f +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 111.006 63.179 5 + 121.028 76.932 6 + 137.023 229.186 21 + 153.017 301.476 29 + 165.018 284.960 27 + 201.054 125.450 11 + 229.048 610.261 60 + 247.060 195.208 18 + 257.042 697.441 68 + 274.047 191.282 18 + 285.037 395.560 38 + 303.050 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001381.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001381.txt new file mode 100644 index 0000000..f47320f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001381.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB001381 +RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 561 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-Hydroxyindole-3-acetic acid +CH$NAME: 2-(5-hydroxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO3 +CH$EXACT_MASS: 191.05824 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:1826 +CH$LINK: COMPTOX DTXSID50861582 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-dc26be88646175dd5588 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 59.057 149.541 13 + 60.060 85.852 7 + 145.940 67.069 5 + 146.060 10000.000 999 + 147.064 153.597 14 + 192.065 4838.242 482 + 192.174 274.940 26 + 193.069 81.796 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001382.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001382.txt new file mode 100644 index 0000000..0519dd8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001382.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB001382 +RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 561 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-Hydroxyindole-3-acetic acid +CH$NAME: 2-(5-hydroxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO3 +CH$EXACT_MASS: 191.05824 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:1826 +CH$LINK: COMPTOX DTXSID50861582 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-1fa35ea5be460e7e5db7 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 118.070 207.017 19 + 119.052 203.252 19 + 146.060 10000.000 999 + 147.062 299.258 28 + 192.074 42.955 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001383.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001383.txt new file mode 100644 index 0000000..1be88cb --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001383.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PB001383 +RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 561 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-Hydroxyindole-3-acetic acid +CH$NAME: 2-(5-hydroxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO3 +CH$EXACT_MASS: 191.05824 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:1826 +CH$LINK: COMPTOX DTXSID50861582 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kb-2900000000-cfd13de59166ffab39ff +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 39.022 48.728 3 + 41.033 43.659 3 + 53.031 34.189 2 + 58.074 30.413 2 + 65.034 375.469 36 + 67.057 47.705 3 + 75.022 52.816 4 + 77.041 135.294 12 + 78.045 81.227 7 + 79.046 38.715 2 + 80.013 30.413 2 + 81.072 44.139 3 + 82.080 28.869 1 + 89.040 37.276 2 + 91.054 4568.210 455 + 92.068 97.142 8 + 95.045 38.527 2 + 101.042 117.334 10 + 102.030 34.773 2 + 103.052 177.013 16 + 104.047 67.126 5 + 105.055 61.619 5 + 106.063 22.111 1 + 116.053 329.579 31 + 117.059 2020.859 201 + 118.067 3585.732 357 + 119.052 2540.676 253 + 120.050 181.936 17 + 128.050 948.686 93 + 129.054 161.848 15 + 130.048 82.478 7 + 133.051 225.073 21 + 134.072 40.029 3 + 144.022 57.760 4 + 144.045 102.795 9 + 145.045 65.290 5 + 145.941 47.810 3 + 146.060 10000.000 999 + 147.064 239.257 22 + 148.032 59.011 4 + 168.933 27.326 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001384.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001384.txt new file mode 100644 index 0000000..d70a51f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001384.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-IPB_Halle-PB001384 +RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.23, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 561 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-Hydroxyindole-3-acetic acid +CH$NAME: 2-(5-hydroxy-1H-indol-3-yl)acetic acid +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H9NO3 +CH$EXACT_MASS: 191.05824 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O +CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:1826 +CH$LINK: COMPTOX DTXSID50861582 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014l-9400000000-e3bed6bf3a283d372f93 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 39.027 67.202 5 + 41.037 181.104 17 + 43.054 44.219 3 + 51.024 233.811 22 + 52.022 53.056 4 + 53.011 50.926 4 + 55.021 93.643 8 + 56.068 27.003 1 + 59.049 25.470 1 + 63.027 138.910 12 + 65.038 7024.101 701 + 66.038 177.890 16 + 67.044 57.981 4 + 70.968 59.343 4 + 72.927 89.277 7 + 75.022 787.985 77 + 77.038 1058.680 104 + 78.044 539.294 52 + 79.042 121.516 11 + 89.039 552.567 54 + 90.045 653.510 64 + 91.056 10000.000 999 + 92.057 362.906 35 + 92.081 65.176 5 + 93.050 71.638 6 + 95.056 200.349 19 + 96.054 109.151 9 + 101.043 371.289 36 + 102.046 302.235 29 + 103.047 69.787 5 + 104.054 488.998 47 + 105.049 294.062 28 + 106.042 87.321 7 + 116.050 550.821 54 + 117.059 4083.130 407 + 118.066 1901.502 189 + 119.026 47.363 3 + 119.052 744.324 73 + 120.049 129.445 11 + 128.052 652.812 64 + 129.049 285.086 27 + 130.042 111.806 10 + 133.056 116.416 10 + 144.054 58.226 4 + 145.052 101.886 9 + 146.060 1814.181 180 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001401.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001401.txt new file mode 100644 index 0000000..2c11559 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001401.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB001401 +RECORD_TITLE: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 581 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-Hydroxytryptophan +CH$NAME: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; Amino acid +CH$FORMULA: C11H12N2O3 +CH$EXACT_MASS: 220.08479 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) +CH$LINK: INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N +CH$LINK: KEGG C00643 +CH$LINK: PUBCHEM CID:144 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0090000000-44c37ec15a5546b1c353 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 71.082 52.037 4 + 85.094 30.449 2 + 111.082 31.163 2 + 139.064 60.363 5 + 161.107 49.390 3 + 162.053 698.484 68 + 165.111 40.529 3 + 175.082 200.178 19 + 204.065 10000.000 999 + 205.072 319.358 30 + 221.095 819.506 80 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001402.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001402.txt new file mode 100644 index 0000000..556b521 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001402.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-IPB_Halle-PB001402 +RECORD_TITLE: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 581 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-Hydroxytryptophan +CH$NAME: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; Amino acid +CH$FORMULA: C11H12N2O3 +CH$EXACT_MASS: 220.08479 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) +CH$LINK: INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N +CH$LINK: KEGG C00643 +CH$LINK: PUBCHEM CID:144 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0910000000-5e6f9e21dd30ec8c20f3 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 41.038 32.200 2 + 43.018 37.414 2 + 55.062 28.825 1 + 57.062 146.883 13 + 59.044 31.278 2 + 69.062 50.907 4 + 71.092 57.032 4 + 73.035 43.545 3 + 74.023 93.818 8 + 81.067 30.052 2 + 91.056 83.411 7 + 95.094 50.907 4 + 105.081 41.705 3 + 106.066 89.541 7 + 109.109 54.611 4 + 115.048 65.327 5 + 116.050 36.801 2 + 117.062 89.541 7 + 119.103 27.295 1 + 121.022 76.971 6 + 121.054 43.545 3 + 131.053 135.858 12 + 132.082 424.111 41 + 133.092 145.028 13 + 134.060 2385.368 237 + 135.072 83.411 7 + 137.058 58.269 4 + 139.053 37.718 2 + 142.075 98.145 8 + 143.079 56.414 4 + 146.056 324.472 31 + 147.060 65.327 5 + 148.072 504.482 49 + 158.059 857.290 84 + 159.065 391.911 38 + 160.073 2307.573 229 + 161.083 68.676 5 + 162.053 10000.000 999 + 163.053 237.352 22 + 175.085 633.694 62 + 175.135 65.327 5 + 176.074 99.382 8 + 186.055 1017.001 100 + 203.174 34.348 2 + 204.066 3405.461 339 + 205.075 152.087 14 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001403.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001403.txt new file mode 100644 index 0000000..0f92fb7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001403.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-IPB_Halle-PB001403 +RECORD_TITLE: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 581 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-Hydroxytryptophan +CH$NAME: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; Amino acid +CH$FORMULA: C11H12N2O3 +CH$EXACT_MASS: 220.08479 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) +CH$LINK: INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N +CH$LINK: KEGG C00643 +CH$LINK: PUBCHEM CID:144 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-b656dc85b8aff47fea96 +PK$NUM_PEAK: 66 +PK$PEAK: m/z int. rel.int. + 41.038 183.765 17 + 43.020 151.793 14 + 43.049 77.072 6 + 55.052 136.355 12 + 57.072 112.052 10 + 59.042 49.801 3 + 65.031 46.833 3 + 67.045 126.892 11 + 69.068 119.721 10 + 71.055 33.197 2 + 73.037 87.749 7 + 74.022 253.785 24 + 77.038 88.934 7 + 79.054 265.637 25 + 81.091 43.277 3 + 83.091 26.683 1 + 89.039 75.886 6 + 91.047 131.574 12 + 92.058 55.727 4 + 93.056 59.283 4 + 95.095 34.980 2 + 103.054 849.004 83 + 104.052 118.526 10 + 105.049 64.622 5 + 105.067 369.920 35 + 106.064 2080.677 207 + 107.048 1105.578 109 + 108.046 78.257 6 + 109.114 28.456 1 + 114.044 33.197 2 + 115.053 1153.387 114 + 116.049 784.960 77 + 117.055 846.016 83 + 118.066 170.119 16 + 119.088 57.510 4 + 120.077 173.108 16 + 121.005 43.874 3 + 121.021 107.271 9 + 121.063 97.231 8 + 123.071 55.727 4 + 128.063 64.622 5 + 129.063 33.197 2 + 130.066 1289.841 127 + 131.054 2466.135 245 + 132.078 578.685 56 + 133.054 1450.199 144 + 133.944 66.404 5 + 134.062 10000.000 999 + 135.065 270.319 26 + 140.044 147.012 13 + 141.057 97.231 8 + 142.060 226.494 21 + 143.066 227.689 21 + 144.052 339.741 32 + 145.060 104.382 9 + 146.055 1603.586 159 + 147.060 125.697 11 + 148.070 736.355 72 + 157.038 47.430 3 + 158.057 1792.829 178 + 159.066 3219.124 320 + 160.076 837.151 82 + 161.083 88.337 7 + 162.055 1255.976 124 + 175.081 99.602 8 + 186.053 215.837 20 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001404.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001404.txt new file mode 100644 index 0000000..de6f452 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001404.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-IPB_Halle-PB001404 +RECORD_TITLE: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 581 +COMMENT: CONFIDENCE confident structure +CH$NAME: 5-Hydroxytryptophan +CH$NAME: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product; Amino acid +CH$FORMULA: C11H12N2O3 +CH$EXACT_MASS: 220.08479 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) +CH$LINK: INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N +CH$LINK: KEGG C00643 +CH$LINK: PUBCHEM CID:144 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-3900000000-94c7412dbb7cb04c9f32 +PK$NUM_PEAK: 115 +PK$PEAK: m/z int. rel.int. + 38.013 24.124 1 + 39.023 370.871 36 + 41.042 389.007 37 + 42.028 120.618 11 + 43.018 784.194 77 + 43.054 301.520 29 + 44.042 48.247 3 + 45.033 494.529 48 + 51.019 265.350 25 + 52.019 24.124 1 + 53.043 193.009 18 + 54.040 24.124 1 + 55.017 518.744 50 + 55.047 337.741 32 + 55.063 235.208 22 + 55.934 262.361 25 + 56.043 48.247 3 + 57.028 138.703 12 + 57.067 162.817 15 + 58.060 24.124 1 + 59.036 48.247 3 + 60.048 24.124 1 + 61.022 48.247 3 + 63.016 96.505 8 + 64.014 24.124 1 + 65.031 1613.475 160 + 66.047 208.055 19 + 67.050 880.446 87 + 68.014 72.391 6 + 69.069 159.828 14 + 71.062 48.247 3 + 71.944 108.561 9 + 72.939 355.826 34 + 74.020 193.009 18 + 76.923 24.124 1 + 77.038 9625.127 961 + 78.041 1598.278 158 + 79.051 5719.352 570 + 80.051 732.523 72 + 81.032 168.845 15 + 82.055 60.284 5 + 83.080 132.675 12 + 87.041 84.448 7 + 88.027 48.247 3 + 89.038 2822.189 281 + 90.047 868.288 85 + 91.055 3678.825 366 + 92.052 458.359 44 + 93.073 485.461 47 + 94.039 180.902 17 + 95.054 1737.082 172 + 96.046 72.391 6 + 102.046 542.553 53 + 103.056 8465.045 845 + 104.055 1881.459 187 + 105.051 3546.099 353 + 106.066 4939.210 492 + 107.049 8232.017 822 + 108.052 232.168 22 + 109.084 144.732 13 + 110.059 72.391 6 + 111.079 48.247 3 + 113.035 385.968 37 + 114.046 410.081 40 + 114.944 48.247 3 + 115.051 4260.892 425 + 116.050 4463.020 445 + 117.056 5329.281 531 + 118.065 1920.973 191 + 119.045 217.123 20 + 119.073 223.151 21 + 120.079 265.350 25 + 121.040 162.817 15 + 121.076 105.522 9 + 127.049 205.066 19 + 128.049 729.483 71 + 129.063 488.500 47 + 129.958 48.247 3 + 130.064 8981.763 897 + 130.806 120.618 11 + 131.055 10000.000 999 + 132.054 1731.003 172 + 133.054 7223.911 721 + 133.784 48.247 3 + 134.062 6291.793 628 + 134.167 96.505 8 + 135.069 144.732 13 + 140.053 1133.738 112 + 141.049 741.641 73 + 142.057 699.595 68 + 143.066 391.996 38 + 144.049 1564.843 155 + 144.163 48.247 3 + 145.050 621.074 61 + 145.928 60.284 5 + 146.057 7122.594 711 + 147.053 277.406 26 + 148.089 168.845 15 + 150.088 48.247 3 + 151.062 48.247 3 + 152.060 96.505 8 + 153.070 48.247 3 + 155.062 193.009 18 + 156.030 144.732 13 + 157.045 385.968 37 + 158.056 3540.020 353 + 159.066 3540.020 353 + 160.063 156.788 14 + 161.058 48.247 3 + 162.073 132.675 12 + 175.041 24.124 1 + 176.111 24.124 1 + 178.090 96.505 8 + 190.069 72.391 6 + 191.073 24.124 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001417.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001417.txt new file mode 100644 index 0000000..68e52ff --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001417.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB001417 +RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Serotonin +CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H12N2O +CH$EXACT_MASS: 176.09496 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN +CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N +CH$LINK: KEGG C00780 +CH$LINK: PUBCHEM CID:5202 +CH$LINK: COMPTOX DTXSID8075330 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-08840bc938c367dacbb2 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 115.979 148.813 13 + 132.083 275.160 26 + 159.951 194.572 18 + 160.073 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001418.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001418.txt new file mode 100644 index 0000000..b5db966 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001418.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-IPB_Halle-PB001418 +RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Serotonin +CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H12N2O +CH$EXACT_MASS: 176.09496 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN +CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N +CH$LINK: KEGG C00780 +CH$LINK: PUBCHEM CID:5202 +CH$LINK: COMPTOX DTXSID8075330 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03yi-0900000000-858936972fd87c0c0b14 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 56.942 144.000 13 + 67.040 644.878 63 + 72.937 111.220 10 + 74.951 112.390 10 + 77.034 68.527 5 + 79.052 144.976 13 + 85.945 92.449 8 + 91.053 180.293 17 + 94.040 124.488 11 + 96.939 274.537 26 + 103.053 115.220 10 + 105.070 1312.195 130 + 107.049 115.220 10 + 114.946 117.561 10 + 115.054 4485.854 447 + 115.980 73.405 6 + 116.050 180.293 17 + 117.058 2601.951 259 + 130.067 432.781 42 + 131.066 794.927 78 + 131.973 173.268 16 + 132.083 4488.781 447 + 133.065 1668.293 165 + 140.051 111.512 10 + 141.057 95.707 8 + 142.065 1845.854 183 + 143.072 1185.366 117 + 144.048 217.854 20 + 145.052 155.902 14 + 159.069 1487.805 147 + 160.076 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001419.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001419.txt new file mode 100644 index 0000000..88faec9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001419.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-IPB_Halle-PB001419 +RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Serotonin +CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H12N2O +CH$EXACT_MASS: 176.09496 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN +CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N +CH$LINK: KEGG C00780 +CH$LINK: PUBCHEM CID:5202 +CH$LINK: COMPTOX DTXSID8075330 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0159-4900000000-a8fc7dff385a4f51b88a +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 39.020 90.120 8 + 43.015 118.211 10 + 51.941 143.942 13 + 53.041 86.606 7 + 54.034 147.456 13 + 55.018 354.633 34 + 55.935 121.701 11 + 56.942 682.231 67 + 63.021 158.565 14 + 65.037 2059.720 204 + 66.043 218.850 20 + 67.040 1350.455 134 + 67.934 678.791 66 + 68.940 136.913 12 + 70.956 98.304 8 + 72.935 564.021 55 + 77.037 3366.921 335 + 78.044 644.139 63 + 79.052 2619.808 260 + 80.047 290.735 28 + 89.038 1771.934 176 + 90.045 1071.516 106 + 91.055 1113.050 110 + 92.053 112.337 10 + 93.056 142.787 13 + 94.042 659.376 64 + 95.050 891.865 88 + 96.939 279.676 26 + 102.046 127.550 11 + 103.055 1762.350 175 + 104.051 1263.947 125 + 105.067 3185.058 317 + 106.053 413.124 40 + 107.049 483.411 47 + 113.037 62.030 5 + 114.046 232.293 22 + 115.054 10000.000 999 + 116.052 1372.082 136 + 117.058 5615.630 560 + 118.054 170.853 16 + 128.051 215.335 20 + 130.066 3607.766 359 + 131.066 2727.943 271 + 132.076 1143.278 113 + 133.055 2890.145 288 + 134.065 142.197 13 + 140.051 593.266 58 + 141.057 913.984 90 + 142.066 991.890 98 + 143.071 1579.258 156 + 144.052 387.319 37 + 145.052 310.150 30 + 158.062 761.858 75 + 159.069 2290.243 228 + 160.077 281.396 27 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001420.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001420.txt new file mode 100644 index 0000000..636c266 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001420.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-IPB_Halle-PB001420 +RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Serotonin +CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol +CH$COMPOUND_CLASS: Natural Product; Indole +CH$FORMULA: C10H12N2O +CH$EXACT_MASS: 176.09496 +CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN +CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N +CH$LINK: KEGG C00780 +CH$LINK: PUBCHEM CID:5202 +CH$LINK: COMPTOX DTXSID8075330 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00p0-9400000000-7e4063d2b516ae59df84 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 39.021 491.660 48 + 41.031 226.397 21 + 42.034 83.403 7 + 43.016 170.767 16 + 50.015 135.029 12 + 51.023 2243.953 223 + 51.938 267.098 25 + 52.029 468.724 45 + 52.951 85.405 7 + 53.038 460.801 45 + 54.034 176.731 16 + 55.017 486.656 47 + 55.934 536.280 52 + 56.941 794.412 78 + 59.929 123.103 11 + 62.014 204.545 19 + 63.022 2746.455 273 + 64.026 403.128 39 + 65.038 5266.889 525 + 66.045 790.242 78 + 67.042 921.601 91 + 67.934 1026.689 101 + 68.941 375.313 36 + 70.950 70.475 6 + 72.936 875.730 86 + 74.013 71.476 6 + 75.022 532.110 52 + 76.031 210.509 20 + 77.036 10000.000 999 + 78.044 3401.585 339 + 79.049 2254.796 224 + 80.048 279.983 26 + 81.032 127.106 11 + 87.021 160.842 15 + 88.027 307.798 29 + 89.038 8269.392 825 + 90.045 2738.532 272 + 91.053 788.157 77 + 92.050 174.729 16 + 93.054 172.769 16 + 94.042 493.328 48 + 95.049 2273.561 226 + 96.041 100.292 9 + 101.035 53.628 4 + 102.046 454.545 44 + 103.055 2827.773 281 + 104.051 3497.081 348 + 105.048 2297.748 228 + 106.045 297.873 28 + 107.048 248.207 23 + 113.037 391.201 38 + 114.046 537.114 52 + 115.055 5133.444 512 + 116.052 802.335 79 + 117.058 1530.859 152 + 118.047 186.656 17 + 128.049 281.985 27 + 129.054 128.065 11 + 130.066 3090.075 308 + 131.056 1306.505 129 + 132.050 456.631 44 + 133.056 657.214 64 + 140.048 610.509 60 + 141.060 520.434 51 + 142.066 432.861 42 + 143.068 109.216 9 + 144.048 135.029 12 + 158.060 291.910 28 + 159.070 150.917 14 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001448.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001448.txt new file mode 100644 index 0000000..d3de0b2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001448.txt @@ -0,0 +1,185 @@ +ACCESSION: MSBNK-IPB_Halle-PB001448 +RECORD_TITLE: Allocryptopine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.27, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 788 +COMMENT: CONFIDENCE confident structure +CH$NAME: Allocryptopine +CH$NAME: [1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- +CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids +CH$FORMULA: C21H23NO5 +CH$EXACT_MASS: 369.15762 +CH$SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3 +CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:98570 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0079-0947000000-dbfcc1bba5d24e61d1d8 +PK$NUM_PEAK: 158 +PK$PEAK: m/z int. rel.int. + 32.000 67.429 5 + 33.000 27.187 1 + 44.000 431.031 42 + 45.000 113.456 10 + 58.000 67.597 5 + 59.000 23.439 1 + 75.000 13.643 0 + 91.000 26.731 1 + 105.000 12.778 0 + 119.000 35.471 2 + 121.000 34.934 2 + 123.000 14.121 0 + 131.000 26.486 1 + 132.000 21.839 1 + 133.000 10.587 0 + 135.000 207.896 19 + 136.000 62.059 5 + 137.000 12.946 0 + 138.000 41.996 3 + 139.000 12.305 0 + 146.000 12.734 0 + 147.000 10.673 0 + 148.000 20.833 1 + 149.000 749.221 73 + 150.000 77.828 6 + 151.000 547.035 53 + 152.000 24.789 1 + 153.000 273.420 26 + 154.000 12.777 0 + 159.000 64.537 5 + 160.000 37.053 2 + 161.000 116.134 10 + 162.000 60.227 5 + 163.000 142.495 13 + 164.000 29.931 1 + 165.000 1109.887 109 + 166.000 398.493 38 + 167.000 12.051 0 + 173.000 38.657 2 + 174.000 14.426 0 + 175.000 67.517 5 + 176.000 156.355 14 + 177.000 201.160 19 + 178.000 342.386 33 + 179.000 137.797 12 + 180.000 15.159 0 + 181.000 2090.954 208 + 182.000 37.034 2 + 185.000 11.896 0 + 187.000 104.462 9 + 188.000 9447.089 943 + 189.000 4052.199 404 + 190.000 873.609 86 + 191.000 506.917 49 + 192.000 338.397 32 + 193.000 154.735 14 + 200.000 33.217 2 + 201.000 15.987 0 + 202.000 44.878 3 + 204.000 315.257 30 + 205.000 17.355 0 + 206.000 2859.226 284 + 207.000 17.373 0 + 209.000 10.941 0 + 210.000 51.821 4 + 217.000 14.198 0 + 218.000 13.233 0 + 219.000 15.898 0 + 222.000 83.253 7 + 223.000 19.553 0 + 226.000 67.149 5 + 227.000 27.199 1 + 232.000 20.924 1 + 233.000 12.179 0 + 234.000 19.177 0 + 235.000 10.829 0 + 238.000 110.701 10 + 239.000 20.176 1 + 241.000 228.081 21 + 242.000 21.119 1 + 246.000 13.457 0 + 247.000 28.093 1 + 248.000 46.335 3 + 249.000 24.663 1 + 250.000 111.031 10 + 251.000 103.456 9 + 252.000 93.864 8 + 253.000 117.765 10 + 254.000 105.382 9 + 255.000 22.344 1 + 259.000 29.618 1 + 260.000 94.711 8 + 261.000 77.537 6 + 262.000 29.140 1 + 263.000 140.126 13 + 264.000 33.501 2 + 265.000 58.478 4 + 266.000 90.364 8 + 267.000 31.384 2 + 268.000 63.616 5 + 269.000 243.796 23 + 274.000 38.456 2 + 275.000 135.965 12 + 276.000 140.886 13 + 277.000 52.619 4 + 278.000 312.033 30 + 279.000 163.856 15 + 280.000 90.020 8 + 281.000 321.122 31 + 282.000 38.432 2 + 283.000 237.260 22 + 285.000 27.018 1 + 286.000 12.975 0 + 288.000 14.831 0 + 289.000 97.888 8 + 290.000 3907.903 389 + 291.000 473.380 46 + 292.000 198.204 18 + 293.000 86.536 7 + 294.000 389.638 37 + 295.000 41.675 3 + 296.000 48.034 3 + 297.000 48.220 3 + 299.000 71.055 6 + 304.000 38.886 2 + 305.000 47.498 3 + 306.000 897.135 88 + 307.000 172.571 16 + 308.000 178.193 16 + 309.000 412.244 40 + 310.000 40.612 3 + 311.000 315.281 30 + 312.000 11.522 0 + 316.000 14.784 0 + 317.000 10.937 0 + 318.000 45.981 3 + 319.000 32.363 2 + 320.000 335.790 32 + 321.000 696.564 68 + 322.000 612.134 60 + 323.000 159.603 14 + 324.000 44.314 3 + 327.000 177.748 16 + 334.000 48.773 3 + 335.000 31.306 2 + 336.000 972.979 96 + 337.000 701.963 69 + 338.000 27.987 1 + 339.000 349.334 33 + 340.000 86.158 7 + 341.000 26.629 1 + 350.000 389.533 37 + 352.000 2626.933 261 + 353.000 41.148 3 + 355.000 19.484 0 + 369.000 21.482 1 + 370.000 10000.000 999 + 371.000 16.986 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001449.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001449.txt new file mode 100644 index 0000000..664ae10 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001449.txt @@ -0,0 +1,212 @@ +ACCESSION: MSBNK-IPB_Halle-PB001449 +RECORD_TITLE: Allocryptopine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.27, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 788 +COMMENT: CONFIDENCE confident structure +CH$NAME: Allocryptopine +CH$NAME: [1,3]Benzodioxolo[5,6-e][2]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl- +CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids +CH$FORMULA: C21H23NO5 +CH$EXACT_MASS: 369.15762 +CH$SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3 +CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 +CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:98570 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0953000000-1d2acccdc4915f7f5fec +PK$NUM_PEAK: 185 +PK$PEAK: m/z int. rel.int. + 32.000 50.293 4 + 33.000 28.386 1 + 42.000 12.626 0 + 43.000 11.516 0 + 44.000 736.215 72 + 45.000 153.683 14 + 58.000 97.051 8 + 59.000 20.929 1 + 75.000 24.285 1 + 91.000 78.253 6 + 92.000 11.266 0 + 93.000 17.215 0 + 95.000 15.777 0 + 103.000 12.567 0 + 105.000 31.071 2 + 107.000 12.919 0 + 108.000 13.486 0 + 119.000 104.489 9 + 120.000 17.216 0 + 121.000 89.175 7 + 122.000 44.584 3 + 123.000 50.157 4 + 130.000 10.337 0 + 131.000 68.946 5 + 132.000 39.118 2 + 133.000 20.910 1 + 135.000 297.520 28 + 136.000 135.912 12 + 137.000 31.129 2 + 138.000 143.732 13 + 139.000 13.447 0 + 143.000 18.252 0 + 146.000 42.349 3 + 147.000 25.207 1 + 148.000 64.852 5 + 149.000 791.024 78 + 150.000 193.387 18 + 151.000 817.142 80 + 153.000 545.221 53 + 154.000 20.840 1 + 159.000 181.721 17 + 160.000 90.736 8 + 161.000 181.416 17 + 162.000 82.086 7 + 163.000 274.454 26 + 164.000 46.768 3 + 165.000 1310.072 130 + 166.000 751.480 74 + 167.000 10.612 0 + 173.000 66.846 5 + 174.000 56.583 4 + 175.000 114.826 10 + 176.000 226.756 21 + 177.000 266.345 25 + 178.000 242.801 23 + 179.000 230.133 22 + 180.000 13.374 0 + 181.000 1583.550 157 + 182.000 12.384 0 + 185.000 13.959 0 + 186.000 15.469 0 + 187.000 142.046 13 + 188.000 10000.000 999 + 189.000 5304.946 529 + 190.000 798.240 78 + 191.000 534.006 52 + 192.000 245.803 23 + 193.000 125.112 11 + 194.000 16.515 0 + 195.000 20.605 1 + 200.000 34.903 2 + 201.000 28.513 1 + 202.000 56.341 4 + 203.000 20.888 1 + 204.000 317.336 30 + 205.000 35.929 2 + 206.000 2898.753 288 + 207.000 44.224 3 + 209.000 53.021 4 + 210.000 144.664 13 + 211.000 43.398 3 + 212.000 14.049 0 + 217.000 17.108 0 + 219.000 25.604 1 + 220.000 23.546 1 + 221.000 29.646 1 + 222.000 78.661 6 + 223.000 33.976 2 + 224.000 16.729 0 + 225.000 18.828 0 + 226.000 138.929 12 + 227.000 34.087 2 + 231.000 19.247 0 + 232.000 98.667 8 + 233.000 38.659 2 + 234.000 37.941 2 + 235.000 34.594 2 + 236.000 23.420 1 + 237.000 31.277 2 + 238.000 198.236 18 + 239.000 49.360 3 + 241.000 274.629 26 + 242.000 23.751 1 + 245.000 10.983 0 + 246.000 62.583 5 + 247.000 79.362 6 + 248.000 96.602 8 + 249.000 61.260 5 + 250.000 298.666 28 + 251.000 222.347 21 + 252.000 238.230 22 + 253.000 224.071 21 + 254.000 169.048 15 + 255.000 38.357 2 + 259.000 95.772 8 + 260.000 281.455 27 + 261.000 99.790 8 + 262.000 71.230 6 + 263.000 264.923 25 + 264.000 56.137 4 + 265.000 112.847 10 + 266.000 165.097 15 + 267.000 43.352 3 + 268.000 114.006 10 + 269.000 134.860 12 + 270.000 22.772 1 + 274.000 91.767 8 + 275.000 479.075 46 + 276.000 213.557 20 + 277.000 80.510 7 + 278.000 604.210 59 + 279.000 236.967 22 + 280.000 235.766 22 + 281.000 325.232 31 + 282.000 49.241 3 + 283.000 244.110 23 + 284.000 15.683 0 + 288.000 43.306 3 + 289.000 128.153 11 + 290.000 4471.926 446 + 291.000 603.800 59 + 292.000 319.623 30 + 293.000 108.450 9 + 294.000 405.206 39 + 295.000 58.693 4 + 296.000 76.676 6 + 297.000 41.215 3 + 299.000 28.540 1 + 303.000 13.824 0 + 304.000 73.879 6 + 305.000 73.614 6 + 306.000 1026.700 101 + 307.000 160.568 15 + 308.000 324.139 31 + 309.000 322.321 31 + 310.000 29.131 1 + 311.000 234.659 22 + 312.000 14.709 0 + 316.000 28.404 1 + 317.000 20.683 1 + 318.000 131.957 12 + 319.000 42.145 3 + 320.000 579.627 56 + 321.000 397.644 38 + 322.000 552.140 54 + 323.000 90.074 8 + 324.000 66.885 5 + 327.000 100.821 9 + 328.000 11.385 0 + 334.000 126.907 11 + 335.000 82.113 7 + 336.000 1580.366 157 + 337.000 519.861 50 + 338.000 24.481 1 + 339.000 176.655 16 + 340.000 54.175 4 + 341.000 15.645 0 + 348.000 11.174 0 + 350.000 261.493 25 + 351.000 20.481 1 + 352.000 850.662 84 + 353.000 48.512 3 + 355.000 14.004 0 + 370.000 2014.298 200 + 371.000 45.424 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001481.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001481.txt new file mode 100644 index 0000000..c2ff2f5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001481.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB001481 +RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:30 eV; M+ +DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Berberine +CH$NAME: [Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- +CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids +CH$FORMULA: [C20H18NO4]+ +CH$EXACT_MASS: 336.12358 +CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC +CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2353 +CH$LINK: COMPTOX DTXSID9043857 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00dl-0039000000-5d1ff6b7636484db90d1 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 263.000 40.312 3 + 264.000 17.063 0 + 275.000 465.269 45 + 276.000 45.754 3 + 277.000 13.075 0 + 278.000 414.859 40 + 279.000 17.000 0 + 291.000 260.553 25 + 292.000 6855.643 684 + 293.000 30.945 2 + 303.000 27.691 1 + 304.000 1455.825 144 + 305.000 99.508 8 + 306.000 2051.824 204 + 307.000 38.868 2 + 318.000 200.827 19 + 319.000 30.821 2 + 320.000 10000.000 999 + 321.000 3089.308 307 + 335.000 14.409 0 + 336.000 2908.828 289 + 337.000 56.492 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001482.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001482.txt new file mode 100644 index 0000000..46b3536 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001482.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-IPB_Halle-PB001482 +RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:35 eV; M+ +DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Berberine +CH$NAME: [Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- +CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids +CH$FORMULA: [C20H18NO4]+ +CH$EXACT_MASS: 336.12358 +CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC +CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2353 +CH$LINK: COMPTOX DTXSID9043857 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00dl-0059000000-131055c16d28a84b6130 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 220.000 11.008 0 + 234.000 15.996 0 + 248.000 12.650 0 + 249.000 14.297 0 + 262.000 31.800 2 + 263.000 128.723 11 + 264.000 38.721 2 + 274.000 16.220 0 + 275.000 713.373 70 + 276.000 66.854 5 + 277.000 52.150 4 + 278.000 1541.775 153 + 279.000 15.355 0 + 289.000 14.967 0 + 290.000 32.598 2 + 291.000 396.203 38 + 292.000 7395.741 738 + 304.000 2108.471 209 + 305.000 54.799 4 + 306.000 2134.917 212 + 307.000 52.989 4 + 318.000 769.649 75 + 319.000 71.712 6 + 320.000 10000.000 999 + 321.000 969.237 95 + 322.000 14.411 0 + 336.000 652.319 64 + 337.000 35.220 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001483.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001483.txt new file mode 100644 index 0000000..cdd8138 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001483.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-IPB_Halle-PB001483 +RECORD_TITLE: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE:20 eV; M+ +DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 823 +COMMENT: CONFIDENCE confident structure +CH$NAME: Betaine-Aldehyde +CH$NAME: trimethyl-(2-oxoethyl)azanium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C5H12NO]+ +CH$EXACT_MASS: 102.09189 +CH$SMILES: C[N+](C)(C)CC=O +CH$IUPAC: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 +CH$LINK: INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:249 +CH$LINK: COMPTOX DTXSID20225152 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0pb9-9400000000-f6a6158eae2887c8c1b6 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 42.000 51.723 4 + 43.000 109.456 9 + 44.000 45.861 3 + 56.000 16.867 0 + 57.000 17.771 0 + 58.000 3125.975 311 + 59.000 10000.000 999 + 60.000 43.728 3 + 61.000 492.943 48 + 70.000 16.656 0 + 71.000 15.369 0 + 72.000 51.435 4 + 73.000 88.377 7 + 74.000 11.026 0 + 84.000 95.509 8 + 87.000 245.609 23 + 88.000 10.901 0 + 101.000 19.582 0 + 102.000 7052.964 704 + 103.000 12.784 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001501.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001501.txt new file mode 100644 index 0000000..d74a8d5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001501.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PB001501 +RECORD_TITLE: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 823 +COMMENT: CONFIDENCE confident structure +CH$NAME: Betaine-Aldehyde +CH$NAME: trimethyl-(2-oxoethyl)azanium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C5H12NO]+ +CH$EXACT_MASS: 102.09189 +CH$SMILES: C[N+](C)(C)CC=O +CH$IUPAC: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 +CH$LINK: INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:249 +CH$LINK: COMPTOX DTXSID20225152 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0a4i-9000000000-a88ccc4efc693cee968e +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 30.000 37.148 2 + 31.000 18.754 0 + 42.000 82.913 7 + 43.000 223.226 21 + 44.000 60.863 5 + 45.000 21.866 1 + 56.000 76.239 6 + 57.000 26.886 1 + 58.000 10000.000 999 + 59.000 9275.005 926 + 61.000 182.575 17 + 70.000 31.362 2 + 71.000 22.162 1 + 72.000 139.811 12 + 73.000 38.315 2 + 74.000 15.416 0 + 84.000 79.374 6 + 87.000 276.154 26 + 101.000 19.247 0 + 102.000 1245.464 123 + 103.000 48.833 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001521.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001521.txt new file mode 100644 index 0000000..606a76e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001521.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-IPB_Halle-PB001521 +RECORD_TITLE: Boldine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 841 +COMMENT: CONFIDENCE confident structure +CH$NAME: Boldine +CH$NAME: 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)- +CH$COMPOUND_CLASS: Natural Product; Aporphine Alkaloids +CH$FORMULA: C19H21NO4 +CH$EXACT_MASS: 327.14706 +CH$SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O +CH$IUPAC: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 +CH$LINK: INCHIKEY LZJRNLRASBVRRX-ZDUSSCGKSA-N +CH$LINK: PUBCHEM CID:10154 +CH$LINK: COMPTOX DTXSID40883394 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014r-0090000000-4ec0cbd1c39d3f4d6bc8 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 44.000 887.724 87 + 45.000 191.445 18 + 58.000 10.782 0 + 165.000 20.651 1 + 166.000 12.320 0 + 177.000 180.232 17 + 178.000 17.785 0 + 191.000 27.165 1 + 194.000 55.135 4 + 195.000 12.628 0 + 205.000 1285.437 127 + 206.000 42.786 3 + 207.000 17.175 0 + 209.000 62.101 5 + 210.000 13.648 0 + 211.000 12.665 0 + 219.000 30.158 2 + 222.000 279.483 26 + 223.000 44.046 3 + 225.000 144.410 13 + 226.000 37.359 2 + 233.000 1238.905 122 + 234.000 148.492 13 + 235.000 20.298 1 + 236.000 18.240 0 + 237.000 6199.653 618 + 238.000 34.967 2 + 239.000 61.117 5 + 240.000 15.619 0 + 247.000 16.985 0 + 250.000 239.228 22 + 251.000 105.316 9 + 252.000 13.898 0 + 253.000 213.759 20 + 254.000 185.958 17 + 255.000 30.912 2 + 264.000 32.380 2 + 265.000 10000.000 999 + 266.000 789.576 77 + 267.000 291.319 28 + 268.000 35.221 2 + 269.000 30.638 2 + 270.000 25.829 1 + 282.000 1300.806 129 + 283.000 38.489 2 + 297.000 2063.547 205 + 298.000 65.248 5 + 328.000 76.960 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001601.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001601.txt new file mode 100644 index 0000000..e663e38 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001601.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-IPB_Halle-PB001601 +RECORD_TITLE: Chelidonine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 921 +COMMENT: CONFIDENCE confident structure +CH$NAME: Chelidonin +CH$NAME: (+)-Chelidonine +CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)- +CH$COMPOUND_CLASS: Natural Product; Benzophenanthridine Alkaloids +CH$FORMULA: C20H19NO5 +CH$EXACT_MASS: 353.126323 +CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 +CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 +CH$LINK: CAS 476-32-4 +CH$LINK: CHEMSPIDER 171216 +CH$LINK: COMPTOX DTXSID10878474 +CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N +CH$LINK: PUBCHEM CID:197810 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0fb9-0079000000-3144c8a147cf5ecb80ef +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 32.000 51.715 4 + 33.000 46.192 3 + 103.000 26.624 1 + 135.000 540.961 53 + 136.000 65.035 5 + 143.000 23.764 1 + 149.000 59.981 4 + 150.000 12.670 0 + 151.000 13.630 0 + 159.000 19.791 0 + 161.000 173.209 16 + 162.000 23.411 1 + 163.000 277.188 26 + 164.000 54.091 4 + 173.000 136.680 12 + 174.000 24.198 1 + 175.000 10.149 0 + 176.000 73.166 6 + 177.000 10.938 0 + 187.000 40.236 3 + 188.000 70.792 6 + 189.000 48.916 3 + 190.000 22.420 1 + 217.000 35.341 2 + 235.000 31.689 2 + 237.000 51.868 4 + 245.000 19.499 0 + 247.000 1077.206 106 + 248.000 59.114 4 + 249.000 14.659 0 + 251.000 17.282 0 + 263.000 23.244 1 + 265.000 175.664 16 + 266.000 27.552 1 + 267.000 22.645 1 + 275.000 10000.000 999 + 276.000 193.854 18 + 277.000 18.103 0 + 279.000 17.776 0 + 293.000 387.291 37 + 294.000 28.792 1 + 295.000 856.194 84 + 296.000 87.232 7 + 304.000 11.395 0 + 305.000 3374.191 336 + 306.000 206.524 19 + 307.000 54.444 4 + 323.000 4550.980 454 + 324.000 200.530 19 + 334.000 14.185 0 + 336.000 944.872 93 + 337.000 50.295 4 + 354.000 6639.483 662 + 355.000 360.167 35 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001602.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001602.txt new file mode 100644 index 0000000..464c225 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001602.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB001602 +RECORD_TITLE: Choline; LC-ESI-QQ; MS2; CE:20 eV; M+ +DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 922 +COMMENT: CONFIDENCE confident structure +CH$NAME: Choline +CH$NAME: 2-hydroxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; Ethanolamines +CH$FORMULA: [C5H14NO]+ +CH$EXACT_MASS: 104.10754 +CH$SMILES: C[N+](C)(C)CCO +CH$IUPAC: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 +CH$LINK: INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:305 +CH$LINK: COMPTOX DTXSID8043789 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0w29-5900000000-9b79cc5ff3b1ce17deb1 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.000 524.485 51 + 59.000 411.049 40 + 60.000 5678.148 566 + 86.000 17.532 0 + 88.000 11.006 0 + 103.000 30.954 2 + 104.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001603.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001603.txt new file mode 100644 index 0000000..de509e1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001603.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB001603 +RECORD_TITLE: Choline; LC-ESI-QQ; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 922 +COMMENT: CONFIDENCE confident structure +CH$NAME: Choline +CH$NAME: 2-hydroxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product; Ethanolamines +CH$FORMULA: [C5H14NO]+ +CH$EXACT_MASS: 104.10754 +CH$SMILES: C[N+](C)(C)CCO +CH$IUPAC: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 +CH$LINK: INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:305 +CH$LINK: COMPTOX DTXSID8043789 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-03di-9200000000-fe62d5a4fbf492493d60 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 58.000 2533.905 252 + 59.000 1327.343 131 + 60.000 10000.000 999 + 71.000 19.211 0 + 86.000 25.154 1 + 88.000 35.276 2 + 103.000 36.133 2 + 104.000 3426.866 341 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001606.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001606.txt new file mode 100644 index 0000000..4146880 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001606.txt @@ -0,0 +1,216 @@ +ACCESSION: MSBNK-IPB_Halle-PB001606 +RECORD_TITLE: Codeine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 924 +COMMENT: CONFIDENCE confident structure +CH$NAME: Codeine +CH$NAME: 7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-(5,6)-morphinan-6-ol +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C18H21NO3 +CH$EXACT_MASS: 299.15214 +CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +CH$LINK: INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N +CH$LINK: PUBCHEM CID:5284371 +CH$LINK: COMPTOX DTXSID2020341 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uyi-1952000000-3db61b1a0c8cde5b8c82 +PK$NUM_PEAK: 188 +PK$PEAK: m/z int. rel.int. + 30.000 101.539 9 + 31.000 56.334 4 + 32.000 22.494 1 + 41.000 13.419 0 + 42.000 37.257 2 + 43.000 95.928 8 + 44.000 1254.145 124 + 45.000 55.354 4 + 46.000 10.661 0 + 55.000 308.358 29 + 56.000 103.137 9 + 57.000 291.597 28 + 58.000 2270.635 226 + 59.000 44.568 3 + 60.000 23.948 1 + 67.000 80.047 7 + 69.000 90.067 8 + 70.000 31.895 2 + 71.000 65.172 5 + 77.000 47.361 3 + 79.000 55.154 4 + 81.000 75.677 6 + 82.000 16.125 0 + 83.000 105.206 9 + 84.000 13.577 0 + 91.000 120.432 11 + 93.000 94.916 8 + 94.000 39.194 2 + 95.000 66.858 5 + 96.000 20.001 1 + 97.000 54.446 4 + 103.000 50.087 4 + 105.000 44.167 3 + 106.000 10.232 0 + 107.000 62.735 5 + 108.000 36.551 2 + 109.000 17.906 0 + 115.000 121.066 11 + 116.000 17.220 0 + 117.000 40.007 3 + 119.000 33.697 2 + 120.000 26.235 1 + 121.000 257.516 24 + 122.000 28.913 1 + 123.000 12.137 0 + 124.000 15.826 0 + 127.000 58.536 4 + 128.000 132.264 12 + 129.000 154.148 14 + 130.000 16.307 0 + 131.000 156.482 14 + 132.000 81.907 7 + 133.000 38.142 2 + 134.000 30.348 2 + 135.000 22.033 1 + 136.000 10.610 0 + 137.000 655.662 64 + 138.000 22.613 1 + 139.000 11.048 0 + 141.000 394.179 38 + 142.000 49.546 3 + 143.000 161.825 15 + 144.000 555.643 54 + 145.000 168.941 15 + 146.000 135.147 12 + 147.000 79.617 6 + 148.000 39.458 2 + 149.000 61.778 5 + 150.000 37.790 2 + 151.000 62.014 5 + 152.000 130.097 12 + 153.000 1004.337 99 + 154.000 191.810 18 + 155.000 1857.152 184 + 156.000 332.929 32 + 157.000 203.141 19 + 158.000 426.633 41 + 159.000 1013.035 100 + 160.000 147.715 13 + 161.000 1567.178 155 + 162.000 124.284 11 + 163.000 78.079 6 + 164.000 107.397 9 + 165.000 3236.052 322 + 166.000 285.653 27 + 167.000 331.363 32 + 168.000 550.256 54 + 169.000 259.575 24 + 170.000 154.293 14 + 171.000 1487.907 147 + 172.000 783.496 77 + 173.000 209.526 19 + 174.000 267.053 25 + 175.000 493.511 48 + 176.000 75.649 6 + 177.000 191.173 18 + 178.000 286.012 27 + 179.000 394.628 38 + 180.000 133.575 12 + 181.000 1898.672 188 + 182.000 535.975 52 + 183.000 3122.346 311 + 184.000 354.304 34 + 185.000 728.621 71 + 186.000 455.616 44 + 187.000 1964.735 195 + 188.000 91.880 8 + 189.000 136.115 12 + 190.000 167.616 15 + 191.000 724.279 71 + 192.000 186.985 17 + 193.000 1523.437 151 + 194.000 1305.210 129 + 195.000 371.443 36 + 196.000 95.829 8 + 197.000 752.548 74 + 198.000 608.431 59 + 199.000 4302.732 429 + 200.000 668.295 65 + 201.000 546.363 53 + 202.000 145.862 13 + 203.000 185.838 17 + 204.000 33.647 2 + 205.000 129.981 11 + 206.000 62.674 5 + 207.000 288.210 27 + 208.000 285.299 27 + 209.000 1097.066 108 + 210.000 677.903 66 + 211.000 588.110 57 + 212.000 521.791 51 + 213.000 1023.873 101 + 214.000 152.045 14 + 215.000 4079.062 406 + 216.000 110.444 10 + 217.000 29.104 1 + 218.000 103.469 9 + 219.000 380.136 37 + 220.000 349.211 33 + 221.000 557.770 54 + 222.000 131.173 12 + 223.000 954.376 94 + 224.000 175.035 16 + 225.000 2951.212 294 + 226.000 230.040 22 + 227.000 171.702 16 + 228.000 193.666 18 + 229.000 56.082 4 + 230.000 49.867 3 + 231.000 13.429 0 + 232.000 12.971 0 + 233.000 33.524 2 + 234.000 44.536 3 + 235.000 110.906 10 + 236.000 334.912 32 + 237.000 144.321 13 + 238.000 231.816 22 + 239.000 258.065 24 + 240.000 69.951 5 + 241.000 1334.694 132 + 242.000 104.241 9 + 243.000 1289.584 127 + 244.000 96.063 8 + 248.000 96.674 8 + 249.000 52.806 4 + 250.000 274.213 26 + 251.000 350.792 34 + 252.000 191.805 18 + 253.000 175.881 16 + 254.000 102.089 9 + 256.000 34.117 2 + 257.000 25.302 1 + 264.000 14.213 0 + 265.000 28.415 1 + 266.000 793.418 78 + 267.000 319.345 30 + 268.000 65.585 5 + 269.000 68.405 5 + 270.000 16.025 0 + 272.000 15.523 0 + 280.000 19.977 0 + 282.000 320.990 31 + 283.000 33.113 2 + 285.000 112.801 10 + 298.000 24.118 1 + 299.000 54.999 4 + 300.000 10000.000 999 + 301.000 657.200 64 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001607.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001607.txt new file mode 100644 index 0000000..e1d8ff9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001607.txt @@ -0,0 +1,237 @@ +ACCESSION: MSBNK-IPB_Halle-PB001607 +RECORD_TITLE: Codeine; LC-ESI-QQ; MS2; CE:38 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 924 +COMMENT: CONFIDENCE confident structure +CH$NAME: Codeine +CH$NAME: 7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-(5,6)-morphinan-6-ol +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C18H21NO3 +CH$EXACT_MASS: 299.15214 +CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +CH$LINK: INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N +CH$LINK: PUBCHEM CID:5284371 +CH$LINK: COMPTOX DTXSID2020341 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 38 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0lea-1940000000-b491506c23f09adaee8c +PK$NUM_PEAK: 209 +PK$PEAK: m/z int. rel.int. + 29.000 32.967 2 + 30.000 300.749 29 + 31.000 132.703 12 + 32.000 63.014 5 + 33.000 19.475 0 + 41.000 63.810 5 + 42.000 132.164 12 + 43.000 288.414 27 + 44.000 3298.039 328 + 45.000 195.805 18 + 46.000 21.867 1 + 53.000 28.420 1 + 55.000 974.397 96 + 56.000 263.531 25 + 57.000 899.614 88 + 58.000 4868.332 485 + 59.000 55.456 4 + 60.000 47.849 3 + 65.000 10.342 0 + 67.000 250.514 24 + 68.000 22.143 1 + 69.000 277.042 26 + 70.000 78.111 6 + 71.000 183.565 17 + 72.000 18.883 0 + 77.000 185.700 17 + 79.000 176.913 16 + 80.000 30.205 2 + 81.000 210.321 20 + 82.000 34.252 2 + 83.000 258.537 24 + 84.000 35.764 2 + 85.000 14.559 0 + 86.000 16.827 0 + 91.000 379.569 36 + 92.000 24.345 1 + 93.000 224.937 21 + 94.000 118.768 10 + 95.000 138.085 12 + 96.000 44.394 3 + 97.000 130.361 12 + 98.000 21.737 1 + 103.000 169.431 15 + 104.000 16.473 0 + 105.000 115.514 10 + 106.000 13.174 0 + 107.000 173.605 16 + 108.000 90.726 8 + 109.000 34.722 2 + 110.000 31.875 2 + 112.000 12.431 0 + 115.000 498.296 48 + 116.000 103.175 9 + 117.000 169.921 15 + 118.000 41.937 3 + 119.000 79.348 6 + 120.000 47.633 3 + 121.000 549.372 53 + 122.000 124.522 11 + 123.000 37.290 2 + 124.000 30.646 2 + 127.000 293.670 28 + 128.000 534.267 52 + 129.000 545.774 53 + 130.000 54.960 4 + 131.000 462.820 45 + 132.000 241.753 23 + 133.000 89.783 7 + 134.000 91.251 8 + 135.000 76.232 6 + 136.000 41.565 3 + 137.000 1577.834 156 + 138.000 93.744 8 + 139.000 44.254 3 + 140.000 23.012 1 + 141.000 1650.452 164 + 142.000 153.558 14 + 143.000 472.363 46 + 144.000 2098.913 208 + 145.000 417.461 40 + 146.000 415.305 40 + 147.000 231.036 22 + 148.000 122.118 11 + 149.000 160.244 15 + 150.000 60.352 5 + 151.000 155.670 14 + 152.000 666.232 65 + 153.000 3697.646 368 + 154.000 667.533 65 + 155.000 5401.804 539 + 156.000 1062.941 105 + 157.000 640.676 63 + 158.000 1448.381 143 + 159.000 2517.454 250 + 160.000 328.544 31 + 161.000 3942.445 393 + 162.000 263.580 25 + 163.000 173.152 16 + 164.000 312.846 30 + 165.000 10000.000 999 + 166.000 873.348 86 + 167.000 880.354 87 + 168.000 1753.252 174 + 169.000 790.819 78 + 170.000 559.168 54 + 171.000 4842.487 483 + 172.000 2037.962 202 + 173.000 550.514 54 + 174.000 695.779 68 + 175.000 1072.905 106 + 176.000 197.739 18 + 177.000 506.858 49 + 178.000 929.141 91 + 179.000 957.579 94 + 180.000 403.127 39 + 181.000 5284.381 527 + 182.000 1638.206 162 + 183.000 6283.934 627 + 184.000 1025.420 101 + 185.000 2218.416 220 + 186.000 1137.412 112 + 187.000 3693.749 368 + 188.000 228.661 21 + 189.000 417.192 40 + 190.000 605.942 59 + 191.000 1586.947 157 + 192.000 418.178 40 + 193.000 2945.107 293 + 194.000 3426.700 341 + 195.000 918.170 90 + 196.000 260.223 25 + 197.000 1823.653 181 + 198.000 1915.173 190 + 199.000 9036.726 902 + 200.000 1585.629 157 + 201.000 1204.270 119 + 202.000 395.442 38 + 203.000 425.790 41 + 204.000 73.284 6 + 205.000 333.553 32 + 206.000 186.338 17 + 207.000 751.685 74 + 208.000 793.060 78 + 209.000 2297.209 228 + 210.000 1839.324 182 + 211.000 1231.806 122 + 212.000 1453.787 144 + 213.000 2134.722 212 + 214.000 401.198 39 + 215.000 5653.886 564 + 216.000 470.102 46 + 217.000 41.676 3 + 218.000 276.805 26 + 219.000 849.393 83 + 220.000 897.434 88 + 221.000 1172.538 116 + 222.000 306.038 29 + 223.000 2418.004 240 + 224.000 437.320 42 + 225.000 5043.356 503 + 226.000 555.275 54 + 227.000 364.117 35 + 228.000 429.106 41 + 229.000 112.295 10 + 230.000 72.923 6 + 231.000 28.352 1 + 232.000 45.900 3 + 233.000 61.684 5 + 234.000 141.457 13 + 235.000 282.870 27 + 236.000 785.868 77 + 237.000 298.981 28 + 238.000 449.189 43 + 239.000 493.587 48 + 240.000 180.392 17 + 241.000 2300.690 229 + 242.000 180.040 17 + 243.000 1637.593 162 + 244.000 124.811 11 + 246.000 17.460 0 + 248.000 301.492 29 + 249.000 118.451 10 + 250.000 573.219 56 + 251.000 549.004 53 + 252.000 407.565 39 + 253.000 247.889 23 + 254.000 188.015 17 + 255.000 11.254 0 + 256.000 67.763 5 + 257.000 52.504 4 + 264.000 46.197 3 + 265.000 59.809 4 + 266.000 1697.875 168 + 267.000 507.708 49 + 268.000 109.135 9 + 269.000 92.134 8 + 270.000 38.950 2 + 272.000 25.378 1 + 280.000 29.887 1 + 281.000 13.430 0 + 282.000 391.371 38 + 283.000 43.342 3 + 284.000 25.409 1 + 285.000 191.829 18 + 286.000 12.414 0 + 298.000 32.891 2 + 299.000 62.087 5 + 300.000 9360.405 935 + 301.000 901.988 89 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001608.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001608.txt new file mode 100644 index 0000000..99d9edc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001608.txt @@ -0,0 +1,236 @@ +ACCESSION: MSBNK-IPB_Halle-PB001608 +RECORD_TITLE: Codeine; LC-ESI-QQ; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 924 +COMMENT: CONFIDENCE confident structure +CH$NAME: Codeine +CH$NAME: 7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-(5,6)-morphinan-6-ol +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C18H21NO3 +CH$EXACT_MASS: 299.15214 +CH$SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 +CH$LINK: INCHIKEY OROGSEYTTFOCAN-DNJOTXNNSA-N +CH$LINK: PUBCHEM CID:5284371 +CH$LINK: COMPTOX DTXSID2020341 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0lea-1930000000-48dcc53ac80bf97d1f2d +PK$NUM_PEAK: 208 +PK$PEAK: m/z int. rel.int. + 28.000 10.680 0 + 29.000 34.027 2 + 30.000 298.501 28 + 31.000 150.822 14 + 32.000 48.819 3 + 33.000 17.103 0 + 41.000 73.336 6 + 42.000 103.310 9 + 43.000 301.894 29 + 44.000 3023.462 301 + 45.000 169.720 15 + 46.000 19.217 0 + 53.000 27.189 1 + 55.000 1079.080 106 + 56.000 265.540 25 + 57.000 834.756 82 + 58.000 4015.672 400 + 59.000 62.005 5 + 60.000 38.181 2 + 65.000 15.476 0 + 67.000 254.876 24 + 68.000 20.844 1 + 69.000 298.072 28 + 70.000 55.923 4 + 71.000 167.193 15 + 72.000 16.996 0 + 77.000 209.371 19 + 78.000 15.936 0 + 79.000 187.145 17 + 80.000 16.680 0 + 81.000 190.793 18 + 82.000 35.786 2 + 83.000 253.571 24 + 84.000 29.972 1 + 85.000 11.634 0 + 86.000 14.203 0 + 91.000 418.822 40 + 92.000 14.548 0 + 93.000 240.415 23 + 94.000 101.422 9 + 95.000 130.719 12 + 96.000 38.289 2 + 97.000 123.048 11 + 103.000 200.954 19 + 104.000 20.083 1 + 105.000 126.898 11 + 106.000 21.205 1 + 107.000 177.109 16 + 108.000 68.251 5 + 109.000 50.742 4 + 110.000 26.830 1 + 112.000 12.258 0 + 115.000 594.164 58 + 116.000 70.005 6 + 117.000 165.492 15 + 118.000 47.245 3 + 119.000 65.917 5 + 120.000 59.905 4 + 121.000 488.090 47 + 122.000 122.315 11 + 123.000 27.665 1 + 124.000 27.723 1 + 127.000 375.992 36 + 128.000 717.941 70 + 129.000 587.783 57 + 130.000 81.518 7 + 131.000 496.716 48 + 132.000 231.223 22 + 133.000 74.322 6 + 134.000 86.775 7 + 135.000 58.685 4 + 136.000 40.848 3 + 137.000 1299.414 128 + 138.000 66.334 5 + 139.000 52.624 4 + 140.000 18.664 0 + 141.000 1783.591 177 + 142.000 216.087 20 + 143.000 493.178 48 + 144.000 2076.675 206 + 145.000 436.378 42 + 146.000 363.595 35 + 147.000 207.671 19 + 148.000 100.263 9 + 149.000 146.269 13 + 150.000 60.019 5 + 151.000 153.337 14 + 152.000 791.673 78 + 153.000 4237.801 422 + 154.000 735.188 72 + 155.000 5236.186 522 + 156.000 1268.383 125 + 157.000 672.392 66 + 158.000 1454.523 144 + 159.000 2143.365 213 + 160.000 390.449 38 + 161.000 3370.233 336 + 162.000 231.807 22 + 163.000 120.703 11 + 164.000 321.872 31 + 165.000 10000.000 999 + 166.000 936.698 92 + 167.000 909.381 89 + 168.000 1801.534 179 + 169.000 778.384 76 + 170.000 700.876 69 + 171.000 4820.802 481 + 172.000 1934.821 192 + 173.000 396.197 38 + 174.000 626.981 61 + 175.000 850.431 84 + 176.000 193.154 18 + 177.000 496.605 48 + 178.000 928.414 91 + 179.000 907.367 89 + 180.000 450.720 44 + 181.000 5117.409 510 + 182.000 1847.979 183 + 183.000 4860.619 485 + 184.000 1109.396 109 + 185.000 2053.375 204 + 186.000 1015.604 100 + 187.000 2638.249 262 + 188.000 191.157 18 + 189.000 427.109 41 + 190.000 589.415 57 + 191.000 1357.954 134 + 192.000 310.615 30 + 193.000 2360.045 235 + 194.000 2991.651 298 + 195.000 867.921 85 + 196.000 274.871 26 + 197.000 1912.048 190 + 198.000 1827.597 181 + 199.000 6913.096 690 + 200.000 1392.195 138 + 201.000 934.825 92 + 202.000 370.863 36 + 203.000 266.538 25 + 204.000 53.608 4 + 205.000 337.215 32 + 206.000 212.740 20 + 207.000 707.119 69 + 208.000 822.736 81 + 209.000 1704.587 169 + 210.000 1715.438 170 + 211.000 993.882 98 + 212.000 1289.591 127 + 213.000 1725.122 171 + 214.000 292.880 28 + 215.000 3553.903 354 + 216.000 262.324 25 + 217.000 40.556 3 + 218.000 311.929 30 + 219.000 631.277 62 + 220.000 858.833 84 + 221.000 917.180 90 + 222.000 247.346 23 + 223.000 1876.119 186 + 224.000 406.965 39 + 225.000 3478.933 346 + 226.000 531.770 52 + 227.000 284.551 27 + 228.000 303.331 29 + 229.000 68.029 5 + 230.000 54.534 4 + 231.000 24.402 1 + 232.000 37.091 2 + 233.000 64.314 5 + 234.000 124.195 11 + 235.000 293.619 28 + 236.000 565.336 55 + 237.000 222.127 21 + 238.000 371.002 36 + 239.000 386.122 37 + 240.000 115.098 10 + 241.000 1651.825 164 + 242.000 153.746 14 + 243.000 932.721 92 + 244.000 62.674 5 + 246.000 23.193 1 + 248.000 276.891 26 + 249.000 94.157 8 + 250.000 468.650 45 + 251.000 341.319 33 + 252.000 328.636 31 + 253.000 125.484 11 + 254.000 124.726 11 + 256.000 48.077 3 + 257.000 26.391 1 + 264.000 37.778 2 + 265.000 37.508 2 + 266.000 1163.102 115 + 267.000 359.956 34 + 268.000 75.882 6 + 269.000 48.909 3 + 270.000 20.533 1 + 272.000 13.049 0 + 280.000 14.315 0 + 281.000 12.318 0 + 282.000 201.727 19 + 283.000 30.532 2 + 284.000 20.927 1 + 285.000 133.097 12 + 298.000 21.781 1 + 299.000 34.852 2 + 300.000 4190.217 418 + 301.000 492.749 48 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001708.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001708.txt new file mode 100644 index 0000000..a54d3fe --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001708.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB001708 +RECORD_TITLE: Glycine-Betaine; LC-ESI-QQ; MS2; CE:20 eV; M+ +DATE: 2016.01.19 (Created 2008.05.30, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1044 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glycine-Betaine +CH$NAME: 2-trimethylazaniumylacetate +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: C[N+](C)(C)CC(=O)[O-] +CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:247 +CH$LINK: COMPTOX DTXSID8022666 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-066r-5900000000-a6291f86046f32ad3c81 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.000 1385.130 137 + 59.000 5191.575 518 + 103.000 13.444 0 + 117.000 21.624 1 + 118.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001709.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001709.txt new file mode 100644 index 0000000..826bde7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001709.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB001709 +RECORD_TITLE: Glycine-Betaine; LC-ESI-QQ; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2008.05.30, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1044 +COMMENT: CONFIDENCE confident structure +CH$NAME: Glycine-Betaine +CH$NAME: 2-trimethylazaniumylacetate +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: C[N+](C)(C)CC(=O)[O-] +CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 +CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:247 +CH$LINK: COMPTOX DTXSID8022666 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0a4i-9200000000-709208d6782f1b588501 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 30.000 12.414 0 + 43.000 17.659 0 + 44.000 18.280 0 + 57.000 13.524 0 + 58.000 5534.014 552 + 59.000 10000.000 999 + 74.000 36.123 2 + 102.000 24.391 1 + 103.000 10.275 0 + 117.000 25.534 1 + 118.000 3505.883 349 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002021.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002021.txt new file mode 100644 index 0000000..a36e466 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002021.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-IPB_Halle-PB002021 +RECORD_TITLE: Noscapine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.05, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1361 +COMMENT: CONFIDENCE confident structure +CH$NAME: Noscapine +CH$NAME: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one +CH$COMPOUND_CLASS: Natural Product; Isoquinoline Alkaloids +CH$FORMULA: C22H23NO7 +CH$EXACT_MASS: 413.14745 +CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 +CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N +CH$LINK: PUBCHEM CID:275196 +CH$LINK: COMPTOX DTXSID4023385 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0094200000-0bdf0a92603c3eb703d7 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 44.000 16.145 0 + 165.000 14.977 0 + 179.000 436.168 42 + 180.000 18.918 0 + 191.000 16.904 0 + 193.000 13.443 0 + 205.000 46.800 3 + 206.000 252.327 24 + 209.000 10.267 0 + 218.000 42.843 3 + 219.000 87.007 7 + 220.000 10000.000 999 + 221.000 55.552 4 + 236.000 11.713 0 + 248.000 126.597 11 + 249.000 12.785 0 + 280.000 13.115 0 + 292.000 16.925 0 + 295.000 33.959 2 + 304.000 13.020 0 + 305.000 11.710 0 + 306.000 22.360 1 + 307.000 53.815 4 + 308.000 33.313 2 + 309.000 21.459 1 + 310.000 16.449 0 + 312.000 22.095 1 + 320.000 18.949 0 + 321.000 19.465 0 + 322.000 53.812 4 + 323.000 186.076 17 + 324.000 213.423 20 + 325.000 70.351 6 + 326.000 10.333 0 + 327.000 28.918 1 + 334.000 122.788 11 + 335.000 74.751 6 + 336.000 11.878 0 + 337.000 43.040 3 + 338.000 62.788 5 + 339.000 19.396 0 + 341.000 13.635 0 + 349.000 12.279 0 + 350.000 309.981 29 + 351.000 27.431 1 + 352.000 169.111 15 + 353.000 2429.613 241 + 354.000 44.005 3 + 355.000 51.728 4 + 363.000 14.262 0 + 365.000 624.552 61 + 366.000 87.699 7 + 367.000 19.348 0 + 368.000 24.656 1 + 371.000 23.727 1 + 378.000 59.639 4 + 381.000 139.572 12 + 383.000 62.508 5 + 396.000 149.525 13 + 397.000 12.869 0 + 399.000 14.777 0 + 414.000 2414.460 240 + 415.000 59.034 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002101.txt new file mode 100644 index 0000000..30eb406 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002101.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB002101 +RECORD_TITLE: Oxycodone; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1423 +COMMENT: CONFIDENCE confident structure +CH$NAME: Oxycodone +CH$NAME: Morphinan-6-one, 4,5alpha-epoxy-14-hydroxy-3-methoxy-17-methyl- +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C18H21NO4 +CH$EXACT_MASS: 315.14706 +CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O +CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:4635 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0049000000-952a2d018b7dd5e3eb70 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 70.000 32.603 2 + 175.000 16.675 0 + 187.000 44.146 3 + 197.000 20.056 1 + 202.000 14.568 0 + 224.000 28.714 1 + 229.000 17.038 0 + 241.000 151.850 14 + 242.000 20.644 1 + 252.000 16.615 0 + 256.000 143.132 13 + 257.000 29.563 1 + 280.000 23.171 1 + 298.000 4825.797 481 + 299.000 128.619 11 + 316.000 10000.000 999 + 317.000 88.340 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002102.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002102.txt new file mode 100644 index 0000000..3c24a45 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002102.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-IPB_Halle-PB002102 +RECORD_TITLE: Oxycodone; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1423 +COMMENT: CONFIDENCE confident structure +CH$NAME: Oxycodone +CH$NAME: Morphinan-6-one, 4,5alpha-epoxy-14-hydroxy-3-methoxy-17-methyl- +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C18H21NO4 +CH$EXACT_MASS: 315.14706 +CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O +CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:4635 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0190000000-6d398e73211fa44ec844 +PK$NUM_PEAK: 121 +PK$PEAK: m/z int. rel.int. + 32.000 13.464 0 + 42.000 15.041 0 + 43.000 10.964 0 + 44.000 46.640 3 + 45.000 36.498 2 + 55.000 14.212 0 + 58.000 174.855 16 + 59.000 69.613 5 + 70.000 842.757 83 + 71.000 86.481 7 + 82.000 12.022 0 + 84.000 13.363 0 + 91.000 40.899 3 + 92.000 11.524 0 + 94.000 69.573 5 + 95.000 35.069 2 + 108.000 121.759 11 + 109.000 10.108 0 + 110.000 35.528 2 + 122.000 19.651 0 + 131.000 38.088 2 + 133.000 22.387 1 + 137.000 26.504 1 + 141.000 19.860 0 + 143.000 10.189 0 + 145.000 10.722 0 + 151.000 29.496 1 + 153.000 18.101 0 + 154.000 19.833 0 + 157.000 50.010 4 + 159.000 36.067 2 + 160.000 51.883 4 + 161.000 113.079 10 + 162.000 11.530 0 + 164.000 14.799 0 + 165.000 23.000 1 + 166.000 11.490 0 + 167.000 10.728 0 + 169.000 10.681 0 + 170.000 14.448 0 + 174.000 31.707 2 + 175.000 271.976 26 + 176.000 54.154 4 + 177.000 13.282 0 + 181.000 249.839 23 + 182.000 41.229 3 + 185.000 33.519 2 + 186.000 20.075 1 + 187.000 1121.095 111 + 188.000 173.689 16 + 189.000 78.239 6 + 190.000 22.474 1 + 193.000 35.022 2 + 195.000 58.319 4 + 196.000 97.923 8 + 197.000 137.461 12 + 198.000 60.745 5 + 199.000 207.087 19 + 200.000 11.220 0 + 201.000 75.591 6 + 202.000 86.535 7 + 203.000 74.317 6 + 205.000 18.741 0 + 207.000 31.922 2 + 208.000 18.438 0 + 209.000 66.446 5 + 210.000 50.360 4 + 211.000 27.690 1 + 212.000 67.699 5 + 213.000 410.003 40 + 214.000 142.576 13 + 215.000 59.282 4 + 216.000 34.524 2 + 217.000 38.432 2 + 219.000 11.247 0 + 221.000 69.829 5 + 223.000 49.080 3 + 224.000 362.474 35 + 225.000 363.579 35 + 226.000 64.829 5 + 227.000 183.319 17 + 228.000 169.760 15 + 229.000 182.430 17 + 230.000 10.668 0 + 234.000 12.164 0 + 235.000 24.974 1 + 237.000 30.810 2 + 238.000 22.629 1 + 239.000 112.345 10 + 240.000 122.965 11 + 241.000 3182.904 317 + 242.000 192.248 18 + 243.000 35.204 2 + 248.000 24.894 1 + 249.000 68.946 5 + 250.000 17.481 0 + 252.000 163.641 15 + 253.000 11.753 0 + 254.000 58.487 4 + 255.000 147.623 13 + 256.000 2939.508 292 + 257.000 254.327 24 + 258.000 12.400 0 + 265.000 67.632 5 + 266.000 131.584 12 + 267.000 66.668 5 + 268.000 82.821 7 + 269.000 82.997 7 + 270.000 354.158 34 + 273.000 13.033 0 + 280.000 141.228 13 + 281.000 31.316 2 + 282.000 68.400 5 + 283.000 145.035 13 + 284.000 28.809 1 + 297.000 20.338 1 + 298.000 10000.000 999 + 299.000 422.598 41 + 301.000 10.971 0 + 316.000 1542.683 153 + 317.000 191.911 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002103.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002103.txt new file mode 100644 index 0000000..8d6ee6b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002103.txt @@ -0,0 +1,218 @@ +ACCESSION: MSBNK-IPB_Halle-PB002103 +RECORD_TITLE: Oxycodone; LC-ESI-QQ; MS2; CE:40 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1423 +COMMENT: CONFIDENCE confident structure +CH$NAME: Oxycodone +CH$NAME: Morphinan-6-one, 4,5alpha-epoxy-14-hydroxy-3-methoxy-17-methyl- +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C18H21NO4 +CH$EXACT_MASS: 315.14706 +CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O +CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 +CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:4635 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-1490000000-1ec9bd9b26b7b165bd9c +PK$NUM_PEAK: 191 +PK$PEAK: m/z int. rel.int. + 28.000 26.023 1 + 29.000 33.079 2 + 31.000 12.645 0 + 32.000 20.383 1 + 41.000 34.419 2 + 42.000 324.666 31 + 43.000 440.744 43 + 44.000 732.154 72 + 45.000 194.299 18 + 46.000 24.050 1 + 55.000 178.999 16 + 56.000 102.473 9 + 57.000 49.997 3 + 58.000 910.749 90 + 59.000 452.175 44 + 67.000 15.907 0 + 68.000 23.544 1 + 69.000 57.407 4 + 70.000 1489.245 147 + 71.000 387.257 37 + 72.000 74.225 6 + 80.000 74.326 6 + 81.000 26.377 1 + 82.000 107.379 9 + 83.000 61.504 5 + 84.000 98.502 8 + 91.000 254.639 24 + 92.000 29.791 1 + 93.000 41.677 3 + 94.000 732.205 72 + 95.000 47.974 3 + 96.000 74.098 6 + 97.000 35.203 2 + 103.000 76.374 6 + 105.000 35.683 2 + 106.000 41.980 3 + 107.000 16.742 0 + 108.000 266.247 25 + 109.000 103.333 9 + 110.000 98.098 8 + 115.000 168.959 15 + 116.000 62.288 5 + 117.000 13.909 0 + 118.000 55.257 4 + 119.000 58.722 4 + 120.000 67.776 5 + 121.000 23.899 1 + 122.000 105.482 9 + 123.000 18.436 0 + 124.000 38.895 2 + 128.000 157.224 14 + 129.000 143.088 13 + 130.000 137.170 12 + 131.000 493.119 48 + 132.000 408.627 39 + 133.000 271.356 26 + 134.000 24.227 1 + 135.000 44.332 3 + 136.000 34.495 2 + 137.000 123.463 11 + 140.000 10.141 0 + 141.000 182.362 17 + 142.000 124.576 11 + 143.000 113.044 10 + 144.000 219.057 20 + 145.000 98.275 8 + 146.000 65.550 5 + 147.000 38.313 2 + 148.000 117.267 10 + 149.000 69.495 5 + 151.000 24.000 1 + 152.000 67.548 5 + 153.000 581.859 57 + 154.000 164.053 15 + 155.000 186.763 17 + 156.000 96.707 8 + 157.000 281.851 27 + 158.000 162.662 15 + 159.000 736.024 72 + 160.000 362.701 35 + 161.000 398.865 38 + 162.000 239.390 22 + 163.000 66.031 5 + 164.000 47.089 3 + 165.000 215.845 20 + 166.000 22.356 1 + 167.000 495.926 48 + 168.000 149.992 13 + 169.000 372.033 36 + 170.000 139.244 12 + 171.000 156.238 14 + 172.000 316.725 30 + 173.000 214.758 20 + 174.000 557.607 54 + 175.000 2033.397 202 + 176.000 309.568 29 + 177.000 35.734 2 + 178.000 60.897 5 + 179.000 144.782 13 + 180.000 27.060 1 + 181.000 1640.197 163 + 182.000 298.390 28 + 183.000 347.629 33 + 184.000 473.696 46 + 185.000 233.396 22 + 186.000 169.035 15 + 187.000 2375.310 236 + 188.000 433.461 42 + 189.000 257.775 24 + 190.000 117.798 10 + 191.000 48.151 3 + 192.000 27.414 1 + 193.000 147.286 13 + 194.000 233.042 22 + 195.000 819.150 80 + 196.000 624.422 61 + 197.000 804.862 79 + 198.000 576.144 56 + 199.000 1302.431 129 + 200.000 431.185 42 + 201.000 250.113 24 + 202.000 679.249 66 + 203.000 390.671 38 + 204.000 27.920 1 + 205.000 20.661 1 + 206.000 48.278 3 + 207.000 147.488 13 + 208.000 96.606 8 + 209.000 383.767 37 + 210.000 510.417 50 + 211.000 592.784 58 + 212.000 3213.503 320 + 213.000 2615.889 260 + 214.000 329.445 31 + 215.000 234.560 22 + 216.000 149.916 13 + 218.000 30.878 2 + 219.000 47.114 3 + 220.000 351.650 34 + 221.000 505.409 49 + 222.000 295.634 28 + 223.000 375.093 36 + 224.000 1359.611 134 + 225.000 1203.069 119 + 226.000 2614.448 260 + 227.000 1271.047 126 + 228.000 906.753 89 + 229.000 382.832 37 + 230.000 153.305 14 + 231.000 34.545 2 + 233.000 46.735 3 + 234.000 132.517 12 + 235.000 89.221 7 + 236.000 179.858 16 + 237.000 452.276 44 + 238.000 451.720 44 + 239.000 334.301 32 + 240.000 1911.527 190 + 241.000 10000.000 999 + 242.000 1080.264 107 + 243.000 185.296 17 + 247.000 38.592 2 + 248.000 387.055 37 + 249.000 124.095 11 + 250.000 279.878 26 + 251.000 35.456 2 + 252.000 578.951 56 + 253.000 77.335 6 + 254.000 694.144 68 + 255.000 711.291 70 + 256.000 4676.093 466 + 257.000 639.696 62 + 264.000 265.817 25 + 265.000 401.900 39 + 266.000 687.822 67 + 267.000 435.585 42 + 268.000 442.818 43 + 269.000 225.127 21 + 270.000 615.646 60 + 271.000 236.102 22 + 280.000 374.865 36 + 282.000 449.140 43 + 283.000 294.369 28 + 284.000 121.920 11 + 296.000 11.406 0 + 297.000 47.443 3 + 298.000 4909.995 489 + 299.000 436.015 42 + 300.000 24.379 1 + 315.000 57.685 4 + 316.000 307.747 29 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002121.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002121.txt new file mode 100644 index 0000000..deaad73 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002121.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-IPB_Halle-PB002121 +RECORD_TITLE: Protopine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Protopine +CH$NAME: Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl- +CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids +CH$FORMULA: C20H19NO5 +CH$EXACT_MASS: 353.12632 +CH$SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 +CH$IUPAC: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +CH$LINK: INCHIKEY GPTFURBXHJWNHR-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:4970 +CH$LINK: COMPTOX DTXSID90156282 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0f79-0936000000-da2afff6dba215da666a +PK$NUM_PEAK: 105 +PK$PEAK: m/z int. rel.int. + 32.000 25.789 1 + 44.000 315.593 30 + 45.000 62.039 5 + 58.000 61.631 5 + 59.000 13.780 0 + 91.000 81.785 7 + 107.000 91.732 8 + 108.000 11.667 0 + 109.000 12.864 0 + 119.000 194.568 18 + 120.000 13.480 0 + 131.000 24.766 1 + 132.000 23.457 1 + 135.000 289.837 27 + 146.000 13.053 0 + 147.000 65.754 5 + 148.000 16.622 0 + 149.000 2896.695 288 + 159.000 72.360 6 + 160.000 33.593 2 + 161.000 62.050 5 + 163.000 100.741 9 + 165.000 1072.878 106 + 167.000 12.469 0 + 173.000 40.366 3 + 174.000 16.032 0 + 175.000 325.415 31 + 176.000 127.470 11 + 177.000 386.428 37 + 178.000 246.711 23 + 179.000 29.336 1 + 187.000 80.439 7 + 188.000 5790.554 578 + 189.000 6800.087 679 + 190.000 313.075 30 + 192.000 101.588 9 + 193.000 10.145 0 + 195.000 170.076 16 + 200.000 10.669 0 + 201.000 26.321 1 + 202.000 21.109 1 + 204.000 126.073 11 + 205.000 21.726 1 + 206.000 1304.396 129 + 207.000 91.715 8 + 209.000 29.640 1 + 217.000 70.982 6 + 218.000 22.246 1 + 219.000 22.251 1 + 223.000 182.432 17 + 225.000 127.436 11 + 226.000 11.019 0 + 233.000 20.812 1 + 235.000 336.217 32 + 237.000 187.980 17 + 238.000 10.476 0 + 239.000 29.072 1 + 245.000 64.354 5 + 247.000 820.003 81 + 248.000 24.202 1 + 249.000 56.341 4 + 251.000 26.429 1 + 253.000 176.706 16 + 261.000 24.446 1 + 263.000 186.470 17 + 265.000 491.819 48 + 266.000 26.257 1 + 267.000 300.579 29 + 268.000 14.170 0 + 269.000 19.715 0 + 275.000 1725.646 171 + 276.000 18.199 0 + 277.000 58.859 4 + 278.000 226.076 21 + 279.000 41.062 3 + 280.000 23.764 1 + 281.000 42.226 3 + 283.000 115.986 10 + 289.000 25.337 1 + 291.000 51.966 4 + 292.000 49.565 3 + 293.000 435.785 42 + 294.000 25.845 1 + 295.000 320.867 31 + 296.000 20.239 1 + 304.000 11.186 0 + 305.000 362.949 35 + 306.000 242.308 23 + 307.000 73.036 6 + 308.000 13.765 0 + 311.000 103.964 9 + 320.000 208.180 19 + 321.000 284.104 27 + 322.000 10.858 0 + 323.000 383.278 37 + 324.000 47.006 3 + 325.000 20.635 1 + 326.000 13.226 0 + 332.000 12.831 0 + 334.000 260.628 25 + 335.000 17.312 0 + 336.000 959.545 94 + 337.000 15.149 0 + 353.000 32.301 2 + 354.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002122.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002122.txt new file mode 100644 index 0000000..352fe76 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002122.txt @@ -0,0 +1,169 @@ +ACCESSION: MSBNK-IPB_Halle-PB002122 +RECORD_TITLE: Protopine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Protopine +CH$NAME: Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl- +CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids +CH$FORMULA: C20H19NO5 +CH$EXACT_MASS: 353.12632 +CH$SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 +CH$IUPAC: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 +CH$LINK: INCHIKEY GPTFURBXHJWNHR-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:4970 +CH$LINK: COMPTOX DTXSID90156282 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0931000000-3ae8ba25a400b3cfc336 +PK$NUM_PEAK: 141 +PK$PEAK: m/z int. rel.int. + 32.000 29.500 1 + 33.000 12.737 0 + 42.000 15.044 0 + 44.000 597.765 58 + 45.000 140.317 13 + 55.000 13.328 0 + 58.000 90.627 8 + 59.000 22.112 1 + 77.000 13.064 0 + 79.000 27.133 1 + 91.000 269.409 25 + 92.000 12.873 0 + 93.000 12.235 0 + 103.000 12.334 0 + 107.000 345.593 33 + 108.000 11.658 0 + 109.000 48.251 3 + 118.000 18.725 0 + 119.000 501.459 49 + 120.000 24.026 1 + 121.000 15.244 0 + 130.000 13.183 0 + 131.000 83.465 7 + 132.000 58.192 4 + 133.000 12.726 0 + 135.000 582.822 57 + 136.000 12.815 0 + 137.000 11.989 0 + 143.000 17.720 0 + 144.000 11.478 0 + 146.000 42.042 3 + 147.000 209.691 19 + 148.000 34.956 2 + 149.000 3301.119 329 + 159.000 305.012 29 + 160.000 112.182 10 + 161.000 91.691 8 + 162.000 11.894 0 + 163.000 244.516 23 + 164.000 17.687 0 + 165.000 1222.576 121 + 166.000 11.173 0 + 167.000 62.047 5 + 173.000 88.881 7 + 174.000 48.686 3 + 175.000 476.687 46 + 176.000 205.917 19 + 177.000 468.253 45 + 178.000 279.535 26 + 179.000 83.469 7 + 181.000 19.312 0 + 186.000 10.092 0 + 187.000 124.071 11 + 188.000 8617.974 860 + 189.000 10000.000 999 + 190.000 351.193 34 + 191.000 24.275 1 + 192.000 64.833 5 + 193.000 26.728 1 + 195.000 450.302 44 + 200.000 17.822 0 + 201.000 44.251 3 + 202.000 21.515 1 + 204.000 115.169 10 + 205.000 69.726 5 + 206.000 1564.896 155 + 207.000 362.318 35 + 209.000 143.838 13 + 210.000 12.136 0 + 211.000 16.030 0 + 217.000 295.555 28 + 218.000 18.755 0 + 219.000 88.853 7 + 220.000 15.857 0 + 221.000 10.828 0 + 222.000 11.910 0 + 223.000 284.826 27 + 224.000 22.525 1 + 225.000 177.888 16 + 231.000 12.469 0 + 233.000 56.785 4 + 235.000 794.878 78 + 236.000 16.581 0 + 237.000 525.526 51 + 238.000 30.253 2 + 239.000 38.748 2 + 245.000 118.352 10 + 246.000 10.000 0 + 247.000 1685.104 167 + 248.000 26.406 1 + 249.000 112.708 10 + 250.000 14.909 0 + 251.000 52.511 4 + 253.000 138.021 12 + 259.000 13.324 0 + 261.000 43.344 3 + 262.000 13.442 0 + 263.000 388.475 37 + 264.000 24.926 1 + 265.000 667.092 65 + 266.000 60.603 5 + 267.000 388.247 37 + 268.000 25.746 1 + 269.000 12.255 0 + 274.000 12.006 0 + 275.000 2270.732 226 + 276.000 55.650 4 + 277.000 115.625 10 + 278.000 339.772 32 + 279.000 58.848 4 + 280.000 45.521 3 + 281.000 44.453 3 + 283.000 60.022 5 + 289.000 36.868 2 + 290.000 18.146 0 + 291.000 66.713 5 + 292.000 90.118 8 + 293.000 469.517 45 + 294.000 22.326 1 + 295.000 258.858 24 + 296.000 15.998 0 + 304.000 42.997 3 + 305.000 258.645 24 + 306.000 289.723 27 + 307.000 59.528 4 + 308.000 24.477 1 + 311.000 88.838 7 + 320.000 557.653 54 + 321.000 357.434 34 + 322.000 14.413 0 + 323.000 218.666 20 + 324.000 37.045 2 + 325.000 14.394 0 + 332.000 45.203 3 + 334.000 377.039 36 + 335.000 18.486 0 + 336.000 476.715 46 + 337.000 17.703 0 + 353.000 10.173 0 + 354.000 2415.391 240 + 355.000 45.779 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002163.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002163.txt new file mode 100644 index 0000000..65e87d6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002163.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-IPB_Halle-PB002163 +RECORD_TITLE: Salsolinol; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.11, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Salsolinol +CH$NAME: (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product; Isoquinoline Alkaloids +CH$FORMULA: C10H13NO2 +CH$EXACT_MASS: 179.09463 +CH$SMILES: C[C@H]1C2=CC(=C(C=C2CCN1)O)O +CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 +CH$LINK: INCHIKEY IBRKLUSXDYATLG-LURJTMIESA-N +CH$LINK: PUBCHEM CID:91588 +CH$LINK: COMPTOX DTXSID40897153 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03ea-0900000000-bbaa7aafe08efa5dc301 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 29.000 14.603 0 + 30.000 20.216 1 + 31.000 13.266 0 + 43.000 12.786 0 + 44.000 114.771 10 + 45.000 36.849 2 + 57.000 152.451 14 + 58.000 35.207 2 + 69.000 65.307 5 + 70.000 13.214 0 + 78.000 10.550 0 + 79.000 18.357 0 + 91.000 67.677 5 + 92.000 15.915 0 + 93.000 10.312 0 + 98.000 17.232 0 + 105.000 34.902 2 + 107.000 15.770 0 + 115.000 153.830 14 + 116.000 32.398 2 + 117.000 1833.774 182 + 118.000 15.378 0 + 119.000 35.687 2 + 123.000 13.183 0 + 127.000 146.756 13 + 128.000 11.644 0 + 133.000 13.849 0 + 134.000 23.888 1 + 135.000 169.698 15 + 136.000 25.979 1 + 137.000 1025.224 101 + 138.000 46.918 3 + 139.000 303.240 29 + 140.000 102.269 9 + 145.000 6695.835 668 + 148.000 13.565 0 + 151.000 359.283 34 + 152.000 31.933 2 + 162.000 36.322 2 + 163.000 10000.000 999 + 164.000 104.195 9 + 180.000 9119.292 910 + 181.000 59.885 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002164.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002164.txt new file mode 100644 index 0000000..e524472 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002164.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-IPB_Halle-PB002164 +RECORD_TITLE: Salsolinol; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.11, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Salsolinol +CH$NAME: (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product; Isoquinoline Alkaloids +CH$FORMULA: C10H13NO2 +CH$EXACT_MASS: 179.09463 +CH$SMILES: C[C@H]1C2=CC(=C(C=C2CCN1)O)O +CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 +CH$LINK: INCHIKEY IBRKLUSXDYATLG-LURJTMIESA-N +CH$LINK: PUBCHEM CID:91588 +CH$LINK: COMPTOX DTXSID40897153 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kb-0900000000-6e9f53c92f9b3f912744 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 30.000 156.725 14 + 31.000 47.883 3 + 42.000 13.579 0 + 43.000 50.731 4 + 44.000 117.897 10 + 45.000 43.621 3 + 55.000 40.825 3 + 56.000 14.933 0 + 57.000 179.948 16 + 58.000 31.431 2 + 59.000 13.340 0 + 67.000 11.267 0 + 69.000 210.982 20 + 70.000 42.663 3 + 71.000 14.309 0 + 78.000 13.812 0 + 79.000 69.407 5 + 80.000 29.271 1 + 81.000 11.746 0 + 83.000 38.408 2 + 87.000 16.632 0 + 91.000 487.104 47 + 92.000 49.745 3 + 93.000 29.406 1 + 95.000 16.977 0 + 97.000 23.749 1 + 98.000 13.561 0 + 102.000 14.379 0 + 105.000 170.058 16 + 106.000 13.054 0 + 107.000 188.454 17 + 108.000 17.058 0 + 109.000 29.265 1 + 115.000 961.446 95 + 116.000 75.928 6 + 117.000 7299.007 728 + 119.000 147.676 13 + 120.000 31.280 2 + 121.000 26.866 1 + 123.000 98.953 8 + 127.000 580.703 57 + 128.000 47.672 3 + 130.000 10.018 0 + 133.000 108.177 9 + 134.000 53.977 4 + 135.000 432.350 42 + 136.000 32.599 2 + 137.000 883.200 87 + 138.000 61.228 5 + 139.000 212.628 20 + 140.000 53.283 4 + 144.000 10.152 0 + 145.000 10000.000 999 + 146.000 145.370 13 + 148.000 62.979 5 + 149.000 16.545 0 + 151.000 589.367 57 + 152.000 10.105 0 + 161.000 15.552 0 + 162.000 23.381 1 + 163.000 4883.256 487 + 164.000 232.495 22 + 180.000 1498.166 148 + 181.000 98.988 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002201.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002201.txt new file mode 100644 index 0000000..77353ac --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002201.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-IPB_Halle-PB002201 +RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:35 eV; M+ +DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1581 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sanguinarine +CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl- +CH$COMPOUND_CLASS: Natural Product; Benzophenanthridine Alkaloids +CH$FORMULA: [C20H14NO4]+ +CH$EXACT_MASS: 332.09228 +CH$SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 +CH$IUPAC: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +CH$LINK: INCHIKEY INVGWHRKADIJHF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5154 +CH$LINK: COMPTOX DTXSID0045204 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0fz9-0089000000-f8aef246d6f8f144f417 +PK$NUM_PEAK: 90 +PK$PEAK: m/z int. rel.int. + 36.000 16.095 0 + 51.000 12.069 0 + 103.000 23.699 1 + 125.000 19.088 0 + 162.000 11.874 0 + 163.000 10.678 0 + 175.000 17.445 0 + 176.000 30.059 2 + 177.000 26.082 1 + 179.000 34.524 2 + 181.000 31.490 2 + 187.000 16.851 0 + 189.000 134.809 12 + 190.000 17.038 0 + 191.000 29.302 1 + 200.000 11.085 0 + 201.000 38.623 2 + 202.000 72.805 6 + 203.000 70.129 6 + 204.000 110.199 10 + 205.000 78.367 6 + 206.000 31.506 2 + 207.000 32.515 2 + 212.000 25.496 1 + 214.000 60.069 5 + 215.000 161.371 15 + 216.000 818.808 80 + 217.000 237.745 22 + 218.000 1068.257 105 + 219.000 126.392 11 + 220.000 65.103 5 + 226.000 53.815 4 + 227.000 56.238 4 + 228.000 175.286 16 + 229.000 40.192 3 + 230.000 72.048 6 + 231.000 100.139 9 + 232.000 92.209 8 + 233.000 381.606 37 + 234.000 62.671 5 + 235.000 33.523 2 + 242.000 16.949 0 + 243.000 24.894 1 + 244.000 1468.243 145 + 245.000 96.373 8 + 246.000 4221.472 421 + 247.000 641.985 63 + 248.000 615.472 60 + 249.000 27.188 1 + 254.000 15.395 0 + 256.000 28.058 1 + 257.000 104.319 9 + 258.000 153.449 14 + 259.000 242.113 23 + 260.000 207.085 19 + 261.000 545.091 53 + 262.000 106.539 9 + 263.000 10.695 0 + 266.000 14.306 0 + 271.000 12.435 0 + 272.000 207.670 19 + 273.000 156.475 14 + 274.000 9256.223 924 + 275.000 1134.124 112 + 276.000 1237.085 122 + 277.000 65.030 5 + 282.000 11.500 0 + 284.000 30.742 2 + 286.000 127.579 11 + 287.000 382.127 37 + 288.000 314.291 30 + 289.000 1015.491 100 + 290.000 130.873 12 + 291.000 11.443 0 + 301.000 105.881 9 + 302.000 1810.121 180 + 303.000 514.390 50 + 304.000 4725.030 471 + 305.000 224.944 21 + 314.000 68.332 5 + 315.000 76.440 6 + 316.000 442.431 43 + 317.000 7423.567 741 + 318.000 135.541 12 + 322.000 10.516 0 + 330.000 1707.477 169 + 331.000 113.078 10 + 332.000 10000.000 999 + 333.000 519.717 50 + 341.000 24.537 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002202.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002202.txt new file mode 100644 index 0000000..1c93875 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002202.txt @@ -0,0 +1,152 @@ +ACCESSION: MSBNK-IPB_Halle-PB002202 +RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1581 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sanguinarine +CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl- +CH$COMPOUND_CLASS: Natural Product; Benzophenanthridine Alkaloids +CH$FORMULA: [C20H14NO4]+ +CH$EXACT_MASS: 332.09228 +CH$SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 +CH$IUPAC: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 +CH$LINK: INCHIKEY INVGWHRKADIJHF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5154 +CH$LINK: COMPTOX DTXSID0045204 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-01ba-0093000000-8e78de64c96cdc678a00 +PK$NUM_PEAK: 124 +PK$PEAK: m/z int. rel.int. + 26.000 19.859 0 + 34.000 20.422 1 + 40.000 11.705 0 + 41.000 11.770 0 + 42.000 27.536 1 + 47.000 11.510 0 + 52.000 31.520 2 + 63.000 14.629 0 + 75.000 23.811 1 + 76.000 16.643 0 + 77.000 12.441 0 + 94.000 14.076 0 + 98.000 10.828 0 + 101.000 15.776 0 + 118.000 11.943 0 + 120.000 32.203 2 + 121.000 19.220 0 + 130.000 15.170 0 + 131.000 10.406 0 + 138.000 20.519 1 + 144.000 20.617 1 + 153.000 14.477 0 + 162.000 13.178 0 + 164.000 14.336 0 + 165.000 23.345 1 + 175.000 12.604 0 + 176.000 33.220 2 + 177.000 87.231 7 + 178.000 52.873 4 + 179.000 81.568 7 + 180.000 21.266 1 + 181.000 62.391 5 + 188.000 60.236 5 + 189.000 746.961 73 + 190.000 196.799 18 + 191.000 112.081 10 + 192.000 13.199 0 + 194.000 15.462 0 + 197.000 17.433 0 + 200.000 10.752 0 + 201.000 180.687 17 + 202.000 183.730 17 + 203.000 337.293 32 + 204.000 300.814 29 + 205.000 258.173 24 + 206.000 48.899 3 + 207.000 53.393 4 + 213.000 13.199 0 + 214.000 150.856 14 + 215.000 781.589 77 + 216.000 2461.082 245 + 217.000 1052.387 104 + 218.000 3342.245 333 + 219.000 338.149 32 + 220.000 126.666 11 + 221.000 24.092 1 + 224.000 25.121 1 + 226.000 83.527 7 + 227.000 165.842 15 + 228.000 387.492 37 + 229.000 157.039 14 + 230.000 102.401 9 + 231.000 386.258 37 + 232.000 438.113 42 + 233.000 1032.691 102 + 234.000 114.062 10 + 235.000 54.833 4 + 240.000 43.778 3 + 241.000 23.540 1 + 242.000 35.906 2 + 243.000 69.722 5 + 244.000 2909.124 289 + 245.000 524.954 51 + 246.000 5418.769 540 + 247.000 1614.070 160 + 248.000 818.772 80 + 249.000 26.074 1 + 251.000 16.881 0 + 256.000 165.052 15 + 257.000 301.149 29 + 258.000 203.426 19 + 259.000 982.947 97 + 260.000 541.001 53 + 261.000 1137.918 112 + 262.000 138.491 12 + 263.000 25.034 1 + 267.000 16.253 0 + 270.000 20.562 1 + 272.000 436.944 42 + 273.000 619.580 60 + 274.000 10000.000 999 + 275.000 2030.548 202 + 276.000 1207.412 119 + 277.000 19.447 0 + 280.000 17.422 0 + 284.000 32.820 2 + 285.000 26.767 1 + 286.000 238.011 22 + 287.000 746.755 73 + 288.000 790.349 78 + 289.000 1130.772 112 + 290.000 147.770 13 + 291.000 20.519 1 + 292.000 37.855 2 + 294.000 13.015 0 + 300.000 43.258 3 + 301.000 46.279 3 + 302.000 1259.257 124 + 303.000 573.333 56 + 304.000 2934.819 292 + 305.000 60.410 5 + 308.000 11.153 0 + 314.000 112.568 10 + 315.000 76.792 6 + 316.000 1100.431 109 + 317.000 7036.499 702 + 318.000 188.148 17 + 321.000 13.470 0 + 330.000 1094.324 108 + 331.000 68.108 5 + 332.000 4383.446 437 + 333.000 182.106 17 + 336.000 25.327 1 + 347.000 12.333 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002203.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002203.txt new file mode 100644 index 0000000..77a5327 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002203.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-IPB_Halle-PB002203 +RECORD_TITLE: Scopoletin; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1582 +COMMENT: CONFIDENCE confident structure +CH$NAME: Scopoletin +CH$NAME: 7-hydroxy-6-methoxychromen-2-one +CH$COMPOUND_CLASS: Natural Product; Coumarins +CH$FORMULA: C10H8O4 +CH$EXACT_MASS: 192.04226 +CH$SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O +CH$IUPAC: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +CH$LINK: INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280460 +CH$LINK: COMPTOX DTXSID0075368 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-0900000000-5329cd62457b945e1ec8 +PK$NUM_PEAK: 100 +PK$PEAK: m/z int. rel.int. + 26.000 11.407 0 + 27.000 12.116 0 + 28.000 76.955 6 + 29.000 12.001 0 + 30.000 19.601 0 + 31.000 16.141 0 + 32.000 16.213 0 + 35.000 12.797 0 + 37.000 16.951 0 + 40.000 23.813 1 + 41.000 28.460 1 + 42.000 26.998 1 + 46.000 50.493 4 + 49.000 13.347 0 + 51.000 18.081 0 + 52.000 46.700 3 + 53.000 12.015 0 + 55.000 18.095 0 + 56.000 11.262 0 + 57.000 50.739 4 + 63.000 10.640 0 + 64.000 31.124 2 + 66.000 36.639 2 + 69.000 12.449 0 + 76.000 21.207 1 + 77.000 62.870 5 + 78.000 26.100 1 + 79.000 23.017 1 + 81.000 45.846 3 + 82.000 17.965 0 + 83.000 21.656 1 + 85.000 37.030 2 + 88.000 16.894 0 + 89.000 30.993 2 + 90.000 86.002 7 + 91.000 26.983 1 + 94.000 44.022 3 + 95.000 14.201 0 + 96.000 19.774 0 + 100.000 21.236 1 + 101.000 11.364 0 + 104.000 23.886 1 + 105.000 78.866 6 + 106.000 14.997 0 + 107.000 31.457 2 + 108.000 16.488 0 + 109.000 31.051 2 + 110.000 20.831 1 + 114.000 10.017 0 + 115.000 11.827 0 + 116.000 11.132 0 + 117.000 172.121 16 + 118.000 11.856 0 + 120.000 31.442 2 + 121.000 32.383 2 + 122.000 200.262 19 + 124.000 21.656 1 + 126.000 38.709 2 + 130.000 14.244 0 + 131.000 13.072 0 + 133.000 4871.490 486 + 134.000 78.431 6 + 135.000 37.146 2 + 137.000 1235.388 122 + 138.000 58.339 4 + 141.000 12.710 0 + 144.000 11.914 0 + 146.000 15.200 0 + 147.000 16.778 0 + 148.000 10.886 0 + 149.000 472.166 46 + 150.000 254.649 24 + 155.000 13.188 0 + 156.000 11.407 0 + 161.000 125.985 11 + 162.000 17.255 0 + 163.000 16.228 0 + 165.000 522.268 51 + 166.000 13.376 0 + 167.000 12.623 0 + 168.000 14.606 0 + 170.000 18.761 0 + 172.000 32.658 2 + 175.000 33.729 2 + 176.000 44.080 3 + 178.000 3047.591 303 + 179.000 198.757 18 + 180.000 14.216 0 + 181.000 12.232 0 + 182.000 21.975 1 + 183.000 18.877 0 + 184.000 10.365 0 + 187.000 16.170 0 + 189.000 33.367 2 + 191.000 15.880 0 + 192.000 26.578 1 + 193.000 10000.000 999 + 194.000 147.352 13 + 196.000 17.704 0 + 197.000 15.214 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002204.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002204.txt new file mode 100644 index 0000000..75bd5bb --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002204.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-IPB_Halle-PB002204 +RECORD_TITLE: Scopoletin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1582 +COMMENT: CONFIDENCE confident structure +CH$NAME: Scopoletin +CH$NAME: 7-hydroxy-6-methoxychromen-2-one +CH$COMPOUND_CLASS: Natural Product; Coumarins +CH$FORMULA: C10H8O4 +CH$EXACT_MASS: 192.04226 +CH$SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O +CH$IUPAC: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 +CH$LINK: INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280460 +CH$LINK: COMPTOX DTXSID0075368 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-003r-0900000000-2476086c859d48be9a99 +PK$NUM_PEAK: 116 +PK$PEAK: m/z int. rel.int. + 26.000 19.917 0 + 28.000 29.003 1 + 29.000 81.025 7 + 34.000 50.388 4 + 35.000 14.183 0 + 36.000 45.679 3 + 37.000 44.377 3 + 38.000 11.080 0 + 41.000 20.609 1 + 42.000 78.504 6 + 46.000 29.945 1 + 50.000 43.019 3 + 51.000 29.584 1 + 52.000 19.335 0 + 53.000 17.258 0 + 56.000 23.241 1 + 57.000 39.141 2 + 59.000 64.570 5 + 61.000 34.127 2 + 62.000 12.687 0 + 64.000 25.734 1 + 65.000 37.645 2 + 66.000 32.631 2 + 67.000 47.618 3 + 68.000 12.798 0 + 69.000 27.202 1 + 70.000 64.737 5 + 71.000 11.053 0 + 73.000 28.975 1 + 76.000 23.878 1 + 77.000 161.606 15 + 78.000 98.365 8 + 79.000 44.321 3 + 80.000 34.404 2 + 81.000 79.363 6 + 82.000 26.260 1 + 83.000 13.573 0 + 84.000 14.654 0 + 87.000 12.244 0 + 89.000 265.401 25 + 90.000 22.632 1 + 91.000 123.435 11 + 92.000 16.537 0 + 93.000 41.884 3 + 94.000 588.447 57 + 96.000 24.349 1 + 100.000 29.751 1 + 101.000 85.512 7 + 104.000 18.310 0 + 105.000 436.176 42 + 106.000 95.374 8 + 107.000 89.861 7 + 109.000 98.670 8 + 110.000 78.615 6 + 111.000 10.083 0 + 112.000 46.426 3 + 113.000 70.166 6 + 114.000 43.269 3 + 115.000 61.800 5 + 116.000 19.030 0 + 117.000 280.387 27 + 119.000 16.648 0 + 121.000 36.343 2 + 122.000 1835.202 182 + 123.000 73.656 6 + 124.000 12.244 0 + 128.000 13.684 0 + 129.000 13.795 0 + 130.000 22.659 1 + 132.000 18.892 0 + 133.000 10000.000 999 + 134.000 352.215 34 + 135.000 11.939 0 + 137.000 3972.953 396 + 138.000 86.703 7 + 139.000 21.108 1 + 141.000 34.238 2 + 143.000 22.216 1 + 144.000 51.052 4 + 147.000 10.305 0 + 148.000 39.335 2 + 149.000 235.235 22 + 150.000 1428.971 141 + 151.000 28.643 1 + 152.000 17.008 0 + 153.000 18.670 0 + 154.000 20.166 1 + 156.000 18.338 0 + 160.000 10.028 0 + 161.000 182.548 17 + 162.000 13.546 0 + 164.000 36.371 2 + 165.000 259.057 24 + 167.000 35.235 2 + 168.000 19.197 0 + 169.000 88.421 7 + 170.000 15.291 0 + 171.000 13.601 0 + 172.000 18.338 0 + 173.000 13.989 0 + 174.000 52.327 4 + 175.000 12.632 0 + 178.000 7844.297 783 + 179.000 198.227 18 + 181.000 18.975 0 + 182.000 13.241 0 + 183.000 62.465 5 + 184.000 19.972 0 + 185.000 30.055 2 + 191.000 13.629 0 + 192.000 11.385 0 + 193.000 4313.837 430 + 194.000 95.595 8 + 196.000 24.044 1 + 197.000 63.435 5 + 199.000 10.720 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002401.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002401.txt new file mode 100644 index 0000000..bc12ea4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002401.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB002401 +RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin +CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: KEGG C00509 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-00di-0190000000-336b30f1d35c6317597b +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 119.052 125.701 11 + 151.004 1063.340 105 + 177.018 267.259 25 + 271.055 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002402.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002402.txt new file mode 100644 index 0000000..9139b47 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002402.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB002402 +RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin +CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: KEGG C00509 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0920000000-1e3e8e023b602f04a339 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 83.014 154.703 14 + 93.035 874.536 86 + 107.017 1710.006 170 + 119.050 4937.088 492 + 125.024 168.844 15 + 145.031 147.394 13 + 151.003 10000.000 999 + 165.021 527.501 51 + 169.012 237.268 22 + 177.017 1521.869 151 + 185.058 103.475 9 + 227.071 329.658 31 + 271.061 4264.829 425 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002403.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002403.txt new file mode 100644 index 0000000..bd1ea46 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002403.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB002403 +RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin +CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: KEGG C00509 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-014i-2900000000-4b44af7541ec3e49a2fa +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.025 1516.982 150 + 65.004 1868.391 185 + 83.013 999.035 98 + 93.034 737.553 72 + 107.016 3164.801 315 + 108.024 129.101 11 + 117.036 230.027 22 + 119.050 10000.000 999 + 121.029 140.544 13 + 143.052 283.288 27 + 145.031 275.762 26 + 151.004 2111.154 210 + 161.062 317.445 30 + 165.020 201.081 19 + 177.017 313.971 30 + 185.058 182.999 17 + 187.037 613.277 60 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002404.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002404.txt new file mode 100644 index 0000000..daa7fd3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002404.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB002404 +RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin +CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$COMPOUND_CLASS: Natural Product; Flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: KEGG C00509 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-014i-6900000000-300152f0ae1c29f00dca +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 63.025 2982.475 297 + 65.004 4591.658 458 + 68.999 192.674 18 + 83.012 932.001 92 + 93.035 1002.804 99 + 107.016 751.840 74 + 108.024 133.544 12 + 115.057 107.150 9 + 117.035 968.805 95 + 119.050 10000.000 999 + 143.053 249.106 23 + 145.031 248.966 23 + 187.037 121.381 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002405.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002405.txt new file mode 100644 index 0000000..88f3e8d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002405.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB002405 +RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1742 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin chalcone +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N +CH$LINK: KEGG C06561 +CH$LINK: PUBCHEM CID:5280960 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-00di-0190000000-f40a3d639173b6ae573e +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 119.051 209.924 19 + 151.005 1670.409 166 + 177.016 278.401 26 + 271.055 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002406.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002406.txt new file mode 100644 index 0000000..e304ca3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002406.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB002406 +RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1742 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin chalcone +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N +CH$LINK: KEGG C06561 +CH$LINK: PUBCHEM CID:5280960 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0910000000-afe3bb20e73181050052 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.004 90.224 8 + 83.013 181.369 17 + 93.035 807.988 79 + 107.016 1796.138 178 + 119.050 4759.710 474 + 125.024 186.417 17 + 145.031 171.824 16 + 151.002 10000.000 999 + 165.020 676.322 66 + 169.012 226.136 21 + 177.017 1379.197 136 + 185.058 205.289 19 + 187.038 199.803 18 + 227.071 517.775 50 + 271.061 3825.982 381 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002407.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002407.txt new file mode 100644 index 0000000..b384de7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002407.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-IPB_Halle-PB002407 +RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1742 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin chalcone +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N +CH$LINK: KEGG C06561 +CH$LINK: PUBCHEM CID:5280960 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-014i-2900000000-37be5bc5a9f1bc38d302 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 63.025 1573.178 156 + 65.004 2254.616 224 + 83.013 1166.958 115 + 93.034 763.460 75 + 107.016 3564.626 355 + 108.024 132.459 12 + 109.031 138.484 12 + 117.035 372.206 36 + 119.050 10000.000 999 + 121.029 160.155 15 + 133.030 108.008 9 + 137.025 135.860 12 + 143.052 441.594 43 + 145.031 420.991 41 + 151.004 2345.967 233 + 161.061 390.282 38 + 165.019 248.397 23 + 177.017 324.393 31 + 185.057 293.683 28 + 187.036 886.103 87 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002408.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002408.txt new file mode 100644 index 0000000..675641f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002408.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB002408 +RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1742 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringenin chalcone +CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.06847 +CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O +CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ +CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N +CH$LINK: KEGG C06561 +CH$LINK: PUBCHEM CID:5280960 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-014i-7900000000-42ef7b65ce430e844b49 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 63.025 3066.860 305 + 65.004 5476.018 546 + 68.999 260.102 25 + 83.012 1062.137 105 + 93.035 1068.314 105 + 107.016 882.267 87 + 108.024 139.971 12 + 115.057 158.176 14 + 117.035 1367.733 135 + 119.050 10000.000 999 + 143.051 317.951 30 + 145.031 328.379 31 + 151.003 138.554 12 + 187.035 139.099 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002409.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002409.txt new file mode 100644 index 0000000..20e6219 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002409.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB002409 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1761 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: KEGG C00389 +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0009000000-fb7dfb09272d435ea607 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 151.006 321.794 31 + 178.998 403.498 39 + 301.029 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002410.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002410.txt new file mode 100644 index 0000000..712288c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002410.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB002410 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1761 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: KEGG C00389 +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0903000000-fd4be6f2614be7172a35 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 107.016 756.023 74 + 121.029 1763.081 175 + 125.023 103.069 9 + 149.026 195.028 18 + 151.004 10000.000 999 + 163.019 202.854 19 + 169.013 160.503 15 + 178.996 6476.907 646 + 193.010 291.392 28 + 229.052 412.153 40 + 245.049 204.542 19 + 257.048 238.760 22 + 273.044 895.658 88 + 301.035 7664.570 765 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002411.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002411.txt new file mode 100644 index 0000000..c598dc6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002411.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-IPB_Halle-PB002411 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1761 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: KEGG C00389 +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0zmi-1900000000-9b0554a80fe8e8b94408 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 63.024 1232.387 122 + 65.003 1638.063 162 + 83.012 1187.312 117 + 93.034 928.214 91 + 95.014 120.534 11 + 96.022 110.751 10 + 107.016 6547.579 653 + 108.024 375.292 36 + 109.031 818.364 80 + 120.022 108.781 9 + 121.029 5202.003 519 + 124.016 235.960 22 + 125.024 183.539 17 + 133.030 104.741 9 + 135.042 155.927 14 + 136.017 139.332 12 + 139.042 719.533 70 + 145.032 144.908 13 + 147.042 158.865 14 + 148.019 144.140 13 + 149.025 955.259 94 + 151.004 10000.000 999 + 152.012 175.292 16 + 159.047 332.554 32 + 161.027 461.436 45 + 163.023 825.710 81 + 164.014 641.068 63 + 169.013 443.072 43 + 173.058 120.768 11 + 175.038 213.122 20 + 177.055 131.987 12 + 178.997 1031.719 102 + 183.045 207.446 19 + 185.057 129.316 11 + 187.038 327.312 31 + 193.010 220.134 21 + 199.035 148.247 13 + 201.051 359.599 34 + 203.031 171.052 16 + 205.046 145.576 13 + 211.038 311.619 30 + 227.037 437.396 42 + 229.051 267.346 25 + 243.035 318.865 30 + 245.050 454.090 44 + 255.032 191.419 18 + 273.043 131.786 12 + 301.040 208.748 19 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002412.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002412.txt new file mode 100644 index 0000000..e457f5f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002412.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-IPB_Halle-PB002412 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1761 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: KEGG C00389 +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0829-8900000000-d5a528d6e21b618ea2b1 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 63.024 7137.554 712 + 65.003 10000.000 999 + 67.019 174.250 16 + 83.012 3144.554 313 + 93.033 4522.219 451 + 95.014 359.847 34 + 96.021 423.905 41 + 107.016 5295.365 528 + 108.024 1454.025 144 + 109.031 1544.172 153 + 115.057 159.084 14 + 117.034 392.937 38 + 119.015 252.095 24 + 120.023 258.034 24 + 121.030 5329.303 531 + 124.016 247.958 23 + 130.042 166.720 15 + 131.050 225.899 21 + 132.022 252.413 24 + 133.029 1100.859 109 + 134.037 153.251 14 + 135.045 519.673 50 + 137.025 193.340 18 + 139.041 1316.152 130 + 143.052 196.203 18 + 145.032 364.089 35 + 146.038 150.811 14 + 147.044 264.609 25 + 148.019 325.909 31 + 149.026 545.127 53 + 151.005 2414.890 240 + 155.053 176.371 16 + 157.034 155.054 14 + 158.040 369.817 35 + 159.048 573.231 56 + 161.027 906.777 89 + 162.035 149.857 13 + 163.009 459.964 44 + 164.014 228.020 21 + 169.019 211.793 20 + 171.046 184.855 17 + 175.038 195.885 18 + 177.056 180.295 17 + 182.036 174.992 16 + 183.043 361.650 35 + 187.038 191.643 18 + 199.036 288.154 27 + 211.039 241.065 23 + 227.035 439.389 42 + 243.034 173.931 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002421.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002421.txt new file mode 100644 index 0000000..745ab62 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002421.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB002421 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1781 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbene +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: KEGG C03582 +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-004i-0090000000-d9def7cee71fb7a40786 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 158.979 150.258 14 + 185.061 157.759 14 + 227.068 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002422.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002422.txt new file mode 100644 index 0000000..fadfaed --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002422.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB002422 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1781 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbene +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: KEGG C03582 +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-004r-0970000000-f8c7ca07f27bfc1b8bda +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 107.048 83.928 7 + 114.986 132.643 12 + 117.032 118.543 10 + 119.048 205.341 19 + 130.981 104.642 9 + 141.071 372.348 36 + 143.050 2612.927 260 + 145.029 176.366 16 + 157.066 543.299 53 + 159.082 971.300 96 + 181.064 302.720 29 + 182.071 448.964 43 + 183.078 1247.068 123 + 184.053 102.396 9 + 185.057 5183.429 517 + 225.057 193.112 18 + 227.071 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002423.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002423.txt new file mode 100644 index 0000000..efa8251 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002423.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB002423 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1781 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbene +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: KEGG C03582 +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0006-0900000000-b1333b06db343c38f529 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 93.031 178.579 16 + 115.053 1432.241 142 + 117.032 1340.984 133 + 119.048 806.557 79 + 141.070 298.798 28 + 143.049 10000.000 999 + 145.029 148.634 13 + 156.058 287.978 27 + 157.066 434.044 42 + 159.081 422.404 41 + 167.050 179.399 16 + 180.056 285.792 27 + 181.064 626.230 61 + 182.071 588.525 57 + 183.075 364.863 35 + 184.051 164.645 15 + 185.057 803.279 79 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002424.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002424.txt new file mode 100644 index 0000000..ed130f4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002424.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-IPB_Halle-PB002424 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1781 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbene +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: KEGG C03582 +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-014l-0900000000-c856c7fa9653868e5785 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 64.999 112.468 10 + 65.035 253.442 24 + 89.035 102.133 9 + 93.031 1347.101 133 + 114.045 130.250 12 + 115.053 8223.773 821 + 116.024 281.753 27 + 117.032 4618.964 460 + 119.048 1964.320 195 + 129.069 84.681 7 + 130.039 79.833 6 + 139.054 210.781 20 + 141.034 449.292 43 + 142.041 198.371 18 + 143.050 10000.000 999 + 152.065 94.687 8 + 156.059 308.319 29 + 157.066 278.263 26 + 167.050 408.571 39 + 169.065 199.729 18 + 180.056 718.829 70 + 181.063 320.535 31 + 182.069 114.078 10 + 183.042 251.115 24 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002425.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002425.txt new file mode 100644 index 0000000..101b443 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002425.txt @@ -0,0 +1,30 @@ +ACCESSION: MSBNK-IPB_Halle-PB002425 +RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1801 +COMMENT: CONFIDENCE confident structure +CH$NAME: Daidzein +CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.05791 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: KEGG C10208 +CH$LINK: PUBCHEM CID:5281708 +CH$LINK: COMPTOX DTXSID9022310 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0090000000-a050bd191d6e0277d141 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 253.046 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002426.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002426.txt new file mode 100644 index 0000000..1643568 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002426.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB002426 +RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1801 +COMMENT: CONFIDENCE confident structure +CH$NAME: Daidzein +CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.05791 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: KEGG C10208 +CH$LINK: PUBCHEM CID:5281708 +CH$LINK: COMPTOX DTXSID9022310 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0090000000-edbda259194286084efe +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 135.031 105.401 9 + 197.068 123.650 11 + 208.062 191.489 18 + 209.068 278.723 26 + 223.048 164.403 15 + 224.054 418.331 40 + 225.062 244.926 23 + 253.046 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002427.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002427.txt new file mode 100644 index 0000000..4e5392f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002427.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-IPB_Halle-PB002427 +RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1801 +COMMENT: CONFIDENCE confident structure +CH$NAME: Daidzein +CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.05791 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: KEGG C10208 +CH$LINK: PUBCHEM CID:5281708 +CH$LINK: COMPTOX DTXSID9022310 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0kn9-0790000000-e534f752489cf0f09c65 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 65.032 93.910 8 + 89.066 248.358 23 + 91.045 3473.433 346 + 104.055 262.687 25 + 105.064 104.896 9 + 116.052 211.164 20 + 117.060 1050.149 104 + 123.068 86.269 7 + 127.078 132.239 12 + 132.043 4619.105 460 + 133.051 6602.985 659 + 135.030 4099.702 408 + 141.090 161.612 15 + 143.073 260.298 25 + 152.084 200.597 19 + 153.040 406.149 39 + 154.063 144.478 13 + 155.071 359.403 34 + 159.066 222.507 21 + 160.037 374.925 36 + 167.069 655.522 64 + 168.075 452.537 44 + 169.082 1704.478 169 + 179.065 286.149 27 + 180.070 2687.761 267 + 181.077 659.702 64 + 182.049 651.343 64 + 183.056 661.493 65 + 185.070 119.403 10 + 195.054 3108.060 309 + 196.059 3107.463 309 + 197.066 2106.269 209 + 207.052 385.672 37 + 208.058 8537.313 852 + 209.066 3628.657 361 + 210.038 457.791 44 + 211.046 469.075 45 + 213.060 108.478 9 + 223.045 8549.254 853 + 224.052 7713.433 770 + 225.061 2445.970 243 + 226.032 208.836 19 + 251.037 533.134 52 + 252.045 1143.284 113 + 253.051 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002428.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002428.txt new file mode 100644 index 0000000..4e5b3fa --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002428.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-IPB_Halle-PB002428 +RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1801 +COMMENT: CONFIDENCE confident structure +CH$NAME: Daidzein +CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Isoflavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.05791 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H +CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: KEGG C10208 +CH$LINK: PUBCHEM CID:5281708 +CH$LINK: COMPTOX DTXSID9022310 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-001i-2920000000-fac216a92b3fa4914a04 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 63.052 205.985 19 + 65.032 770.355 76 + 67.047 123.173 11 + 77.066 156.715 14 + 89.064 487.613 47 + 91.043 5335.421 532 + 92.051 139.388 12 + 93.059 118.998 10 + 95.072 120.181 11 + 104.055 1571.329 156 + 105.063 105.289 9 + 107.042 150.313 14 + 116.052 290.049 28 + 117.060 888.657 87 + 127.077 93.737 8 + 129.058 151.914 14 + 130.064 135.908 12 + 132.043 10000.000 999 + 133.051 2985.386 297 + 135.030 826.722 81 + 141.060 317.884 30 + 143.073 178.497 16 + 152.085 156.089 14 + 153.044 149.756 13 + 154.063 412.874 40 + 155.071 234.308 22 + 167.068 1615.866 160 + 168.073 177.662 16 + 169.081 473.904 46 + 180.069 2154.488 214 + 182.049 392.971 38 + 183.055 137.926 12 + 195.052 6687.543 667 + 196.057 532.568 52 + 197.064 161.656 15 + 208.058 2699.374 268 + 223.045 5680.584 567 + 224.053 500.348 49 + 251.037 246.834 23 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002429.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002429.txt new file mode 100644 index 0000000..5db6384 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002429.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB002429 +RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Catechin +CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N +CH$LINK: KEGG C06562 +CH$LINK: PUBCHEM CID:9064 +CH$LINK: COMPTOX DTXSID3022322 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-000i-0090000000-466d29d8274d012f2ea3 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 109.031 98.034 8 + 125.022 201.304 19 + 137.024 143.032 13 + 179.032 274.246 26 + 203.067 195.803 18 + 205.047 322.127 31 + 245.083 1417.074 140 + 289.066 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002430.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002430.txt new file mode 100644 index 0000000..fc3209c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002430.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-IPB_Halle-PB002430 +RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Catechin +CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N +CH$LINK: KEGG C06562 +CH$LINK: PUBCHEM CID:9064 +CH$LINK: COMPTOX DTXSID3022322 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0pds-0970000000-2631ce85b21e59412694 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 81.031 157.008 14 + 83.011 162.959 15 + 95.049 421.413 41 + 97.029 1048.943 103 + 108.022 116.685 10 + 109.031 7280.311 727 + 121.028 784.205 77 + 122.036 170.022 16 + 123.043 3076.752 306 + 125.022 6601.780 659 + 135.044 537.152 52 + 137.024 3502.781 349 + 138.031 234.149 22 + 139.040 1114.572 110 + 145.030 208.009 19 + 146.037 212.848 20 + 147.045 133.482 12 + 149.024 1686.874 167 + 150.031 182.592 17 + 151.039 3708.565 369 + 159.047 554.894 54 + 160.053 395.439 38 + 161.061 2023.359 201 + 162.033 652.948 64 + 163.041 334.427 32 + 164.012 1035.039 102 + 165.019 2123.470 211 + 166.026 348.554 33 + 167.034 1117.909 110 + 173.060 203.003 19 + 174.034 217.631 20 + 175.042 1137.931 112 + 177.052 184.816 17 + 179.031 3635.706 362 + 180.040 166.685 15 + 185.059 270.690 26 + 186.065 175.584 16 + 187.036 1990.545 198 + 188.044 1606.785 159 + 199.070 291.602 28 + 201.066 400.834 39 + 202.057 1242.492 123 + 203.065 7864.293 785 + 205.044 6635.150 662 + 212.044 242.770 23 + 217.080 734.149 72 + 221.081 2750.278 274 + 227.071 1523.915 151 + 229.050 150.167 14 + 230.058 469.522 45 + 231.031 469.021 45 + 245.083 10000.000 999 + 247.062 833.704 82 + 271.063 476.474 46 + 289.071 7819.800 780 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002431.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002431.txt new file mode 100644 index 0000000..ff3f1b7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002431.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-IPB_Halle-PB002431 +RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Catechin +CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N +CH$LINK: KEGG C06562 +CH$LINK: PUBCHEM CID:9064 +CH$LINK: COMPTOX DTXSID3022322 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-05fr-1900000000-3424d3d2af180d7eabd3 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 55.019 103.148 9 + 57.034 1022.295 101 + 69.033 214.885 20 + 80.023 111.148 10 + 81.031 595.934 58 + 83.010 776.393 76 + 93.033 654.885 64 + 95.047 1288.524 127 + 97.028 2074.098 206 + 99.045 170.295 16 + 105.036 297.246 28 + 107.051 233.115 22 + 108.022 910.164 90 + 109.030 10000.000 999 + 111.045 151.016 14 + 113.061 93.574 8 + 117.034 291.803 28 + 119.049 113.115 10 + 120.020 108.852 9 + 121.028 1812.459 180 + 122.036 1464.262 145 + 123.043 8983.606 897 + 124.014 101.770 9 + 125.022 3440.000 343 + 131.048 178.820 16 + 133.028 264.459 25 + 135.044 965.246 95 + 137.024 2663.606 265 + 138.031 562.426 55 + 139.040 1271.476 126 + 143.049 157.180 14 + 145.029 874.098 86 + 146.038 631.016 62 + 147.045 301.180 29 + 149.024 1226.885 121 + 150.031 872.787 86 + 151.039 2386.229 237 + 157.066 276.066 26 + 158.038 180.525 17 + 159.045 1480.656 147 + 160.053 767.213 75 + 161.060 1338.361 132 + 162.032 471.803 46 + 163.040 520.787 51 + 164.012 1173.115 116 + 165.018 472.787 46 + 167.035 155.213 14 + 173.058 706.885 69 + 174.032 269.967 25 + 175.070 974.426 96 + 177.052 280.197 27 + 179.032 159.541 14 + 183.044 111.934 10 + 184.049 104.262 9 + 185.056 373.770 36 + 187.036 1087.213 107 + 188.043 834.754 82 + 199.068 206.557 19 + 201.050 506.885 49 + 202.057 423.148 41 + 203.064 1401.967 139 + 205.045 460.656 45 + 212.044 220.131 21 + 221.078 765.902 75 + 227.070 199.541 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002432.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002432.txt new file mode 100644 index 0000000..c53719f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002432.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-IPB_Halle-PB002432 +RECORD_TITLE: Catechin; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]- +DATE: 2016.01.19 (Created 2008.05.22, modified 2013.06.04) +AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Catechin +CH$NAME: (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product; Flavanol +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-N +CH$LINK: KEGG C06562 +CH$LINK: PUBCHEM CID:9064 +CH$LINK: COMPTOX DTXSID3022322 +AC$INSTRUMENT: API QSTAR Pulsar i +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0ab9-2900000000-cdc087827d67b78d4ac2 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 55.019 691.856 68 + 57.033 3183.405 317 + 65.039 177.120 16 + 67.018 238.441 22 + 69.033 1433.161 142 + 77.037 126.875 11 + 80.023 308.423 29 + 81.031 928.482 91 + 83.010 1486.241 147 + 91.018 176.980 16 + 93.031 1509.987 149 + 95.047 1435.955 142 + 96.019 155.050 14 + 97.027 1943.009 193 + 105.036 586.255 57 + 107.051 266.518 25 + 108.023 2999.022 298 + 109.030 10000.000 999 + 115.056 116.399 10 + 117.034 898.869 88 + 119.049 158.821 14 + 120.020 201.145 19 + 121.028 1515.575 150 + 122.036 2902.640 289 + 123.043 6615.449 660 + 125.022 788.797 77 + 129.034 80.081 7 + 130.038 202.263 19 + 131.048 364.576 35 + 132.019 119.193 10 + 133.028 408.856 39 + 134.036 254.225 24 + 135.044 1155.608 114 + 137.024 1648.275 163 + 138.032 149.462 13 + 139.040 584.299 57 + 143.049 153.234 14 + 145.030 982.959 97 + 146.038 492.387 48 + 147.044 286.353 27 + 148.017 223.216 21 + 149.026 487.219 47 + 150.031 684.034 67 + 151.039 400.615 39 + 157.066 189.272 17 + 158.038 462.355 45 + 159.045 1891.326 188 + 160.053 302.696 29 + 161.058 343.623 33 + 162.032 238.441 22 + 163.036 194.580 18 + 164.011 364.576 35 + 172.049 138.050 12 + 173.057 870.652 86 + 174.031 178.796 16 + 175.057 457.745 44 + 183.041 151.977 14 + 185.057 118.271 10 + 187.035 459.282 44 + 188.043 166.923 15 + 201.048 278.391 26 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003621.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003621.txt new file mode 100644 index 0000000..fd18ee0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003621.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-IPB_Halle-PB003621 +RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.21, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Thebaine +CH$NAME: Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)- +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C19H21NO3 +CH$EXACT_MASS: 311.15214 +CH$SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC +CH$IUPAC: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +CH$LINK: INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:408120 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0bt9-8095000000-65e3965b2bd1c1efef99 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 30.000 15.396 0 + 32.000 13.171 0 + 43.000 12.253 0 + 44.000 82.522 7 + 56.000 18.268 0 + 57.000 13.499 0 + 58.000 10000.000 999 + 177.000 16.466 0 + 178.000 13.137 0 + 193.000 16.578 0 + 195.000 34.596 2 + 203.000 15.935 0 + 205.000 12.809 0 + 206.000 14.367 0 + 207.000 17.452 0 + 209.000 19.863 0 + 213.000 23.718 1 + 217.000 22.594 1 + 218.000 185.443 17 + 219.000 30.021 2 + 220.000 17.193 0 + 221.000 665.213 65 + 222.000 37.584 2 + 223.000 477.561 46 + 224.000 40.135 3 + 225.000 15.890 0 + 227.000 20.344 1 + 231.000 15.495 0 + 232.000 27.083 1 + 234.000 97.246 8 + 235.000 18.457 0 + 236.000 14.367 0 + 237.000 373.068 36 + 238.000 27.260 1 + 239.000 22.100 1 + 240.000 26.032 1 + 241.000 13.790 0 + 248.000 21.709 1 + 249.000 2182.481 217 + 250.000 223.117 21 + 251.000 483.704 47 + 252.000 71.853 6 + 253.000 78.413 6 + 254.000 78.277 6 + 255.000 709.544 69 + 256.000 41.734 3 + 263.000 20.096 1 + 265.000 38.962 2 + 266.000 2497.373 248 + 267.000 62.128 5 + 269.000 180.220 17 + 280.000 226.329 21 + 281.000 1861.207 185 + 282.000 133.331 12 + 283.000 43.985 3 + 297.000 43.889 3 + 312.000 6336.827 632 + 313.000 177.901 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003641.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003641.txt new file mode 100644 index 0000000..1323e5c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003641.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-IPB_Halle-PB003641 +RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.21, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Thebaine +CH$NAME: Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)- +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C19H21NO3 +CH$EXACT_MASS: 311.15214 +CH$SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC +CH$IUPAC: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +CH$LINK: INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:408120 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-6091000000-ffa57ed65751978e70f6 +PK$NUM_PEAK: 81 +PK$PEAK: m/z int. rel.int. + 30.000 32.587 2 + 31.000 14.208 0 + 43.000 18.320 0 + 44.000 117.050 10 + 45.000 14.394 0 + 56.000 27.050 1 + 57.000 14.598 0 + 58.000 10000.000 999 + 59.000 12.490 0 + 167.000 26.845 1 + 177.000 53.587 4 + 178.000 32.247 2 + 179.000 14.427 0 + 180.000 13.918 0 + 181.000 23.132 1 + 189.000 27.203 1 + 191.000 44.140 3 + 193.000 95.038 8 + 194.000 25.864 1 + 195.000 234.524 22 + 196.000 27.688 1 + 197.000 20.494 1 + 201.000 10.972 0 + 202.000 14.010 0 + 203.000 46.360 3 + 205.000 60.658 5 + 206.000 52.825 4 + 207.000 42.825 3 + 208.000 17.426 0 + 209.000 109.371 9 + 210.000 31.894 2 + 212.000 32.365 2 + 213.000 44.283 3 + 217.000 101.478 9 + 218.000 585.073 57 + 219.000 72.051 6 + 220.000 20.556 1 + 221.000 1210.100 120 + 222.000 116.962 10 + 223.000 782.932 77 + 224.000 90.609 8 + 225.000 74.793 6 + 226.000 13.011 0 + 227.000 63.059 5 + 231.000 29.132 1 + 232.000 83.254 7 + 233.000 18.715 0 + 234.000 323.442 31 + 235.000 68.333 5 + 236.000 49.921 3 + 237.000 461.945 45 + 238.000 84.400 7 + 239.000 88.323 7 + 240.000 77.078 6 + 241.000 33.680 2 + 247.000 14.057 0 + 248.000 97.968 8 + 249.000 1992.259 198 + 250.000 131.345 12 + 251.000 1880.827 187 + 252.000 142.425 13 + 253.000 141.471 13 + 254.000 205.317 19 + 255.000 743.004 73 + 256.000 67.078 5 + 263.000 32.368 2 + 264.000 14.518 0 + 265.000 70.725 6 + 266.000 2360.800 235 + 267.000 93.982 8 + 268.000 19.687 0 + 269.000 105.994 9 + 280.000 159.202 14 + 281.000 1385.079 137 + 282.000 131.035 12 + 283.000 32.158 2 + 296.000 19.910 0 + 297.000 172.989 16 + 298.000 13.831 0 + 312.000 2485.162 247 + 313.000 223.870 21 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003642.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003642.txt new file mode 100644 index 0000000..d47577e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003642.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-IPB_Halle-PB003642 +RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.21, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Thebaine +CH$NAME: Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)- +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C19H21NO3 +CH$EXACT_MASS: 311.15214 +CH$SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC +CH$IUPAC: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +CH$LINK: INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:408120 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-4190000000-cce3eceb7d285ca59050 +PK$NUM_PEAK: 103 +PK$PEAK: m/z int. rel.int. + 30.000 93.131 8 + 31.000 17.228 0 + 42.000 13.409 0 + 43.000 40.369 3 + 44.000 211.631 20 + 45.000 11.183 0 + 56.000 62.078 5 + 57.000 17.986 0 + 58.000 10000.000 999 + 59.000 10.375 0 + 126.000 10.922 0 + 152.000 17.890 0 + 153.000 17.695 0 + 165.000 71.455 6 + 166.000 15.401 0 + 167.000 117.529 10 + 168.000 17.288 0 + 177.000 232.105 22 + 178.000 105.323 9 + 179.000 57.727 4 + 180.000 57.072 4 + 181.000 85.723 7 + 182.000 19.620 0 + 183.000 13.959 0 + 184.000 12.856 0 + 185.000 17.005 0 + 189.000 107.087 9 + 190.000 88.090 7 + 191.000 128.405 11 + 192.000 43.670 3 + 193.000 262.015 25 + 194.000 87.737 7 + 195.000 717.101 70 + 196.000 54.769 4 + 197.000 105.519 9 + 198.000 13.040 0 + 199.000 21.146 1 + 201.000 28.080 1 + 202.000 41.566 3 + 203.000 153.200 14 + 204.000 11.588 0 + 205.000 191.682 18 + 206.000 218.019 20 + 207.000 123.648 11 + 208.000 45.505 3 + 209.000 243.819 23 + 210.000 142.917 13 + 211.000 52.334 4 + 212.000 124.824 11 + 213.000 42.666 3 + 216.000 13.917 0 + 217.000 226.381 21 + 218.000 1175.696 116 + 219.000 153.858 14 + 220.000 93.032 8 + 221.000 1794.470 178 + 222.000 154.941 14 + 223.000 795.981 78 + 224.000 235.463 22 + 225.000 227.932 21 + 226.000 42.261 3 + 227.000 153.614 14 + 228.000 32.441 2 + 231.000 49.282 3 + 232.000 82.190 7 + 233.000 118.703 10 + 234.000 718.627 70 + 235.000 288.799 27 + 236.000 219.871 20 + 237.000 459.630 44 + 238.000 127.212 11 + 239.000 403.075 39 + 240.000 192.410 18 + 241.000 91.964 8 + 246.000 17.409 0 + 247.000 15.485 0 + 248.000 147.899 13 + 249.000 1224.603 121 + 250.000 232.604 22 + 251.000 4032.409 402 + 252.000 137.252 12 + 253.000 232.513 22 + 254.000 348.004 33 + 255.000 680.270 67 + 256.000 58.530 4 + 263.000 31.241 2 + 264.000 54.598 4 + 265.000 110.406 10 + 266.000 1874.492 186 + 267.000 97.230 8 + 268.000 63.869 5 + 269.000 82.234 7 + 270.000 12.214 0 + 279.000 16.363 0 + 280.000 158.598 14 + 281.000 950.025 94 + 282.000 107.303 9 + 283.000 19.597 0 + 296.000 78.319 6 + 297.000 203.486 19 + 298.000 14.284 0 + 312.000 1101.383 109 + 313.000 133.361 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003643.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003643.txt new file mode 100644 index 0000000..68d4949 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003643.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-IPB_Halle-PB003643 +RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.21, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Thebaine +CH$NAME: Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5.alpha.)- +CH$COMPOUND_CLASS: Natural Product; Morphinan Alkaloids +CH$FORMULA: C19H21NO3 +CH$EXACT_MASS: 311.15214 +CH$SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC +CH$IUPAC: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 +CH$LINK: INCHIKEY FQXXSQDCDRQNQE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:408120 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-7290000000-2c44d64ff75d058c2ac8 +PK$NUM_PEAK: 99 +PK$PEAK: m/z int. rel.int. + 30.000 109.864 9 + 31.000 14.285 0 + 42.000 18.957 0 + 43.000 85.935 7 + 44.000 244.141 23 + 55.000 12.646 0 + 56.000 120.506 11 + 57.000 24.498 1 + 58.000 10000.000 999 + 59.000 16.789 0 + 152.000 48.120 3 + 153.000 21.636 1 + 165.000 148.228 13 + 166.000 37.216 2 + 167.000 116.662 10 + 169.000 20.102 1 + 176.000 31.016 2 + 177.000 319.515 30 + 178.000 199.752 18 + 179.000 75.836 6 + 180.000 107.894 9 + 181.000 75.594 6 + 182.000 40.359 3 + 183.000 25.714 1 + 184.000 30.837 2 + 189.000 206.170 19 + 190.000 181.276 17 + 191.000 166.312 15 + 192.000 46.731 3 + 193.000 206.014 19 + 194.000 135.708 12 + 195.000 651.441 64 + 196.000 70.349 6 + 197.000 139.009 12 + 198.000 27.219 1 + 199.000 16.568 0 + 201.000 19.381 0 + 202.000 75.693 6 + 203.000 98.833 8 + 204.000 12.330 0 + 205.000 331.238 32 + 206.000 334.669 32 + 207.000 134.784 12 + 208.000 66.018 5 + 209.000 270.067 26 + 210.000 171.722 16 + 211.000 113.542 10 + 212.000 126.581 11 + 213.000 32.239 2 + 216.000 17.187 0 + 217.000 229.441 21 + 218.000 855.962 84 + 219.000 133.605 12 + 220.000 73.338 6 + 221.000 1019.823 100 + 222.000 179.316 16 + 223.000 531.160 52 + 224.000 145.766 13 + 225.000 181.535 17 + 226.000 39.375 2 + 227.000 94.045 8 + 228.000 14.551 0 + 231.000 25.637 1 + 232.000 44.928 3 + 233.000 181.438 17 + 234.000 554.588 54 + 235.000 232.413 22 + 236.000 495.722 48 + 237.000 217.202 20 + 238.000 139.238 12 + 239.000 421.856 41 + 240.000 213.776 20 + 241.000 40.885 3 + 242.000 12.246 0 + 246.000 13.605 0 + 247.000 13.964 0 + 248.000 108.052 9 + 249.000 318.175 30 + 250.000 120.439 11 + 251.000 2993.221 298 + 252.000 66.511 5 + 253.000 99.580 8 + 254.000 171.545 16 + 255.000 224.287 21 + 256.000 14.760 0 + 263.000 16.971 0 + 264.000 61.606 5 + 265.000 139.720 12 + 266.000 632.187 62 + 267.000 33.602 2 + 268.000 62.834 5 + 269.000 29.682 1 + 280.000 95.201 8 + 281.000 250.986 24 + 282.000 80.175 7 + 296.000 74.332 6 + 297.000 84.048 7 + 312.000 224.533 21 + 313.000 11.395 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003661.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003661.txt new file mode 100644 index 0000000..adccc2c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003661.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-IPB_Halle-PB003661 +RECORD_TITLE: Resveratrol; LC-ESI-QQ; MS2; CE:20 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2901 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbenes +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-004r-0950000000-8e44b9aa58ac75282058 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 107.000 10.432 0 + 115.000 30.960 2 + 116.000 13.744 0 + 117.000 90.646 8 + 119.000 137.222 12 + 141.000 421.615 41 + 143.000 3769.117 375 + 145.000 212.337 20 + 155.000 25.051 1 + 156.000 30.796 2 + 157.000 773.443 76 + 159.000 1188.090 117 + 161.000 29.405 1 + 165.000 49.163 3 + 167.000 67.332 5 + 168.000 69.192 5 + 170.000 30.954 2 + 180.000 13.117 0 + 181.000 370.101 36 + 182.000 575.946 56 + 183.000 1750.303 174 + 184.000 88.108 7 + 185.000 7694.020 768 + 197.000 10.650 0 + 199.000 49.440 3 + 209.000 99.997 8 + 211.000 17.423 0 + 212.000 197.561 18 + 225.000 291.848 28 + 226.000 32.210 2 + 227.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003662.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003662.txt new file mode 100644 index 0000000..2c72232 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003662.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-IPB_Halle-PB003662 +RECORD_TITLE: Resveratrol; LC-ESI-QQ; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2901 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product; Stilbenes +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-000f-0900000000-2b750fcfd933ce8809f2 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 41.000 41.874 3 + 81.000 10.687 0 + 93.000 43.225 3 + 107.000 21.669 1 + 115.000 202.918 19 + 117.000 525.463 51 + 119.000 225.573 21 + 129.000 19.208 0 + 139.000 20.396 1 + 140.000 27.811 1 + 141.000 355.444 34 + 142.000 13.147 0 + 143.000 10000.000 999 + 144.000 11.331 0 + 145.000 254.566 24 + 151.000 10.335 0 + 152.000 11.189 0 + 153.000 22.823 1 + 155.000 107.112 9 + 156.000 120.846 11 + 157.000 1060.259 105 + 159.000 1327.472 131 + 161.000 70.325 6 + 163.000 18.521 0 + 165.000 27.126 1 + 167.000 145.094 13 + 168.000 82.628 7 + 170.000 109.554 9 + 180.000 220.436 21 + 181.000 1252.877 124 + 182.000 1606.068 159 + 183.000 1240.432 123 + 184.000 253.576 24 + 185.000 6321.836 631 + 195.000 17.647 0 + 196.000 26.639 1 + 197.000 21.583 1 + 198.000 22.134 1 + 199.000 49.083 3 + 208.000 39.391 2 + 209.000 45.379 3 + 212.000 63.555 5 + 224.000 13.624 0 + 225.000 246.302 23 + 226.000 34.944 2 + 227.000 1969.671 195 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003681.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003681.txt new file mode 100644 index 0000000..a8b153c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003681.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PB003681 +RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:20 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2921 +COMMENT: CONFIDENCE confident structure +CH$NAME: Nicotianamine +CH$NAME: (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H21N3O6 +CH$EXACT_MASS: 303.14303 +CH$SMILES: C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 +CH$LINK: INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N +CH$LINK: PUBCHEM CID:9882882 +CH$LINK: COMPTOX DTXSID8037677 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-001i-0190000000-f66230597f032f610000 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 57.000 86.373 7 + 70.000 80.898 7 + 71.000 129.029 11 + 99.000 92.829 8 + 100.000 76.404 6 + 101.000 52.380 4 + 117.000 249.232 23 + 122.000 15.934 0 + 128.000 75.505 6 + 129.000 66.271 5 + 140.000 265.493 25 + 151.000 23.371 1 + 157.000 51.481 4 + 165.000 14.218 0 + 182.000 1047.428 103 + 183.000 101.409 9 + 184.000 124.371 11 + 186.000 430.640 42 + 197.000 20.674 1 + 200.000 443.469 43 + 201.000 334.461 32 + 202.000 21.736 1 + 212.000 1047.428 103 + 213.000 106.720 9 + 214.000 29.499 1 + 218.000 12.339 0 + 223.000 29.663 1 + 230.000 18.386 0 + 231.000 24.760 1 + 240.000 885.059 87 + 241.000 112.767 10 + 256.000 79.019 6 + 258.000 303.409 29 + 259.000 38.978 2 + 267.000 20.429 1 + 274.000 92.093 8 + 283.000 55.485 4 + 284.000 10000.000 999 + 285.000 241.714 23 + 302.000 1328.855 131 + 303.000 54.913 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003701.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003701.txt new file mode 100644 index 0000000..0df829f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003701.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-IPB_Halle-PB003701 +RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2921 +COMMENT: CONFIDENCE confident structure +CH$NAME: Nicotianamine +CH$NAME: (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H21N3O6 +CH$EXACT_MASS: 303.14303 +CH$SMILES: C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 +CH$LINK: INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N +CH$LINK: PUBCHEM CID:9882882 +CH$LINK: COMPTOX DTXSID8037677 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-001i-1890000000-7eb462ed106c6f61e427 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 55.000 60.894 5 + 68.000 481.376 47 + 71.000 2202.863 219 + 84.000 51.116 4 + 86.000 109.788 9 + 96.000 466.708 45 + 99.000 1652.591 164 + 100.000 705.841 69 + 111.000 488.488 47 + 114.000 78.674 6 + 117.000 2507.334 249 + 118.000 334.696 32 + 139.000 212.019 20 + 140.000 1295.671 128 + 150.000 25.336 1 + 156.000 109.343 9 + 157.000 871.189 86 + 158.000 33.336 2 + 165.000 162.237 15 + 167.000 643.613 63 + 171.000 153.347 14 + 182.000 10000.000 999 + 184.000 1037.426 102 + 186.000 4624.411 461 + 187.000 779.180 76 + 197.000 25.336 1 + 199.000 585.385 57 + 200.000 3980.799 397 + 201.000 2603.343 259 + 202.000 764.068 75 + 212.000 3831.007 382 + 213.000 883.634 87 + 214.000 242.244 23 + 218.000 564.495 55 + 222.000 40.004 3 + 224.000 152.458 14 + 230.000 200.907 19 + 238.000 248.911 23 + 239.000 969.419 95 + 240.000 1214.775 120 + 241.000 1101.431 109 + 251.000 269.357 25 + 255.000 446.262 43 + 256.000 256.023 24 + 257.000 39.559 2 + 258.000 1898.836 188 + 267.000 284.025 27 + 277.000 187.128 17 + 284.000 5815.185 580 + 285.000 294.248 28 + 302.000 974.753 96 + 303.000 103.120 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003702.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003702.txt new file mode 100644 index 0000000..064a286 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003702.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-IPB_Halle-PB003702 +RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:30 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2921 +COMMENT: CONFIDENCE confident structure +CH$NAME: Nicotianamine +CH$NAME: (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H21N3O6 +CH$EXACT_MASS: 303.14303 +CH$SMILES: C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 +CH$LINK: INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N +CH$LINK: PUBCHEM CID:9882882 +CH$LINK: COMPTOX DTXSID8037677 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0gws-3940000000-a205bf09b0ceb146ea4c +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 66.000 86.782 7 + 71.000 3588.198 357 + 72.000 294.145 28 + 73.000 573.673 56 + 82.000 292.318 28 + 83.000 95.003 8 + 84.000 1075.180 106 + 85.000 653.147 64 + 94.000 422.947 41 + 99.000 7722.663 771 + 100.000 2613.502 260 + 101.000 167.169 15 + 111.000 2302.914 229 + 112.000 1749.338 173 + 113.000 980.177 97 + 117.000 2754.179 274 + 118.000 672.330 66 + 123.000 60.290 5 + 125.000 205.536 19 + 127.000 548.095 53 + 128.000 247.556 23 + 129.000 614.780 60 + 139.000 368.137 35 + 140.000 1022.198 101 + 143.000 149.813 13 + 156.000 471.362 46 + 157.000 563.625 55 + 166.000 243.902 23 + 181.000 113.273 10 + 182.000 10000.000 999 + 183.000 637.618 62 + 185.000 155.294 14 + 186.000 8867.270 885 + 187.000 2956.061 294 + 194.000 158.948 14 + 197.000 319.722 30 + 200.000 3157.030 314 + 201.000 4661.551 465 + 206.000 626.656 61 + 212.000 3995.615 398 + 213.000 5076.277 506 + 228.000 28.318 1 + 240.000 1516.397 150 + 241.000 735.361 72 + 264.000 287.750 27 + 266.000 112.360 10 + 302.000 405.591 39 + 321.000 104.138 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003703.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003703.txt new file mode 100644 index 0000000..8151145 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003703.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PB003703 +RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:35 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2921 +COMMENT: CONFIDENCE confident structure +CH$NAME: Nicotianamine +CH$NAME: (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H21N3O6 +CH$EXACT_MASS: 303.14303 +CH$SMILES: C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 +CH$LINK: INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N +CH$LINK: PUBCHEM CID:9882882 +CH$LINK: COMPTOX DTXSID8037677 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0ff9-4910000000-d2f3de597afdc8b46db7 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 59.000 2215.483 220 + 68.000 229.636 21 + 69.000 163.200 15 + 70.000 1067.302 105 + 71.000 8534.084 852 + 72.000 2218.371 220 + 73.000 1074.523 106 + 84.000 986.424 97 + 85.000 164.645 15 + 86.000 102.542 9 + 94.000 1065.858 105 + 95.000 467.938 45 + 96.000 116.984 10 + 97.000 225.303 21 + 98.000 597.920 58 + 99.000 4909.012 489 + 100.000 4335.645 432 + 112.000 2638.648 262 + 117.000 469.382 45 + 118.000 545.927 53 + 125.000 2293.472 228 + 129.000 2333.911 232 + 140.000 1205.950 119 + 143.000 589.255 57 + 155.000 3025.708 301 + 156.000 359.619 34 + 157.000 1860.197 185 + 165.000 350.953 34 + 167.000 3279.896 326 + 181.000 389.948 37 + 182.000 10000.000 999 + 183.000 712.016 70 + 186.000 8918.256 890 + 187.000 609.474 59 + 195.000 283.073 27 + 200.000 4022.242 401 + 205.000 356.730 34 + 212.000 1808.204 179 + 213.000 1083.189 107 + 240.000 116.984 10 + 304.000 138.648 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003741.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003741.txt new file mode 100644 index 0000000..9112d01 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003741.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-IPB_Halle-PB003741 +RECORD_TITLE: Harmane; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2961 +COMMENT: CONFIDENCE confident structure +CH$NAME: Harmane +CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product; ?-Carboline Alkaloids +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08440 +CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23 +CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281404 +CH$LINK: COMPTOX DTXSID80197568 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0900000000-fbe37bd173c6820a5fbf +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 63.000 10.509 0 + 65.000 34.680 2 + 77.000 13.474 0 + 89.000 118.940 10 + 90.000 10.030 0 + 91.000 17.152 0 + 113.000 10.423 0 + 114.000 90.389 8 + 115.000 10000.000 999 + 116.000 177.818 16 + 117.000 39.319 2 + 127.000 75.746 6 + 128.000 245.949 23 + 129.000 217.264 20 + 130.000 23.967 1 + 139.000 42.027 3 + 140.000 364.998 35 + 141.000 316.637 30 + 142.000 664.309 65 + 143.000 20.983 1 + 154.000 237.981 22 + 155.000 138.888 12 + 156.000 120.619 11 + 166.000 131.318 12 + 167.000 338.260 32 + 168.000 1489.526 147 + 181.000 359.278 34 + 182.000 992.715 98 + 183.000 3448.171 343 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003761.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003761.txt new file mode 100644 index 0000000..e124b3a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003761.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-IPB_Halle-PB003761 +RECORD_TITLE: Norharmane; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2981 +COMMENT: CONFIDENCE confident structure +CH$NAME: Norharmane +CH$NAME: 9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product; ?-Carboline Alkaloids +CH$FORMULA: C11H8N2 +CH$EXACT_MASS: 168.06875 +CH$SMILES: C1=CC=C2C(=C1)C3=C(N2)C=NC=C3 +CH$IUPAC: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H +CH$LINK: INCHIKEY AIFRHYZBTHREPW-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:64961 +CH$LINK: COMPTOX DTXSID2021070 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0900000000-5f1c82b770634430089f +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 63.000 22.314 1 + 65.000 61.045 5 + 75.000 11.080 0 + 77.000 41.148 3 + 78.000 15.383 0 + 89.000 218.054 20 + 90.000 25.166 1 + 91.000 45.431 3 + 101.000 31.073 2 + 102.000 20.763 1 + 113.000 22.770 1 + 114.000 133.842 12 + 115.000 10000.000 999 + 116.000 361.912 35 + 117.000 64.562 5 + 125.000 11.612 0 + 128.000 60.498 5 + 129.000 66.029 5 + 140.000 466.949 45 + 141.000 510.308 50 + 142.000 790.076 78 + 143.000 22.792 1 + 152.000 42.810 3 + 153.000 15.851 0 + 166.000 15.361 0 + 167.000 210.209 20 + 168.000 2266.734 225 + 169.000 3924.208 391 + 170.000 65.214 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003781.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003781.txt new file mode 100644 index 0000000..1bf6df5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003781.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-IPB_Halle-PB003781 +RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.27, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3001 +COMMENT: CONFIDENCE confident structure +CH$NAME: Caffeine +CH$NAME: 1,3,7-trimethylpurine-2,6-dione +CH$COMPOUND_CLASS: Natural Product; Xanthines; Alkaloids +CH$FORMULA: C8H10N4O2 +CH$EXACT_MASS: 194.08038 +CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C +CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2519 +CH$LINK: COMPTOX DTXSID0020232 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-2900000000-87822a5f5a6be99a2eaa +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. + 29.000 93.043 8 + 30.000 71.223 6 + 36.000 40.467 3 + 38.000 71.223 6 + 39.000 29.525 1 + 42.000 692.026 68 + 43.000 110.266 10 + 44.000 192.755 18 + 45.000 269.416 25 + 46.000 149.827 13 + 48.000 30.173 2 + 53.000 17.482 0 + 54.000 13.079 0 + 55.000 12.885 0 + 56.000 139.661 12 + 57.000 42.863 3 + 58.000 34.187 2 + 59.000 74.913 6 + 68.000 24.410 1 + 69.000 671.825 66 + 70.000 20.978 1 + 71.000 14.763 0 + 72.000 51.216 4 + 76.000 46.036 3 + 77.000 81.841 7 + 81.000 75.626 6 + 83.000 414.646 40 + 84.000 55.554 4 + 86.000 86.374 7 + 89.000 178.445 16 + 90.000 33.151 2 + 95.000 92.654 8 + 96.000 33.410 2 + 97.000 156.561 14 + 98.000 35.417 2 + 104.000 22.921 1 + 106.000 45.583 3 + 108.000 37.619 2 + 109.000 279.258 26 + 110.000 2012.043 200 + 111.000 307.812 29 + 112.000 22.532 1 + 113.000 141.798 13 + 114.000 34.252 2 + 117.000 61.316 5 + 121.000 46.878 3 + 122.000 10.165 0 + 123.000 177.345 16 + 125.000 45.906 3 + 127.000 34.381 2 + 135.000 14.957 0 + 136.000 96.474 8 + 138.000 10000.000 999 + 140.000 69.993 5 + 142.000 25.122 1 + 152.000 11.460 0 + 159.000 15.604 0 + 161.000 16.964 0 + 163.000 165.625 15 + 169.000 30.367 2 + 170.000 44.806 3 + 173.000 29.331 1 + 176.000 32.503 2 + 177.000 145.748 13 + 179.000 41.762 3 + 180.000 27.712 1 + 183.000 64.618 5 + 189.000 43.899 3 + 190.000 37.230 2 + 193.000 15.734 0 + 195.000 3427.822 341 + 196.000 19.619 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003782.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003782.txt new file mode 100644 index 0000000..08807a4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003782.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-IPB_Halle-PB003782 +RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.27, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3001 +COMMENT: CONFIDENCE confident structure +CH$NAME: Caffeine +CH$NAME: 1,3,7-trimethylpurine-2,6-dione +CH$COMPOUND_CLASS: Natural Product; Xanthines; Alkaloids +CH$FORMULA: C8H10N4O2 +CH$EXACT_MASS: 194.08038 +CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C +CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2519 +CH$LINK: COMPTOX DTXSID0020232 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-5900000000-6f909aa0d652aca47648 +PK$NUM_PEAK: 89 +PK$PEAK: m/z int. rel.int. + 27.000 64.627 5 + 28.000 57.577 4 + 30.000 121.469 11 + 32.000 45.386 3 + 36.000 40.686 3 + 37.000 140.270 13 + 40.000 39.951 2 + 41.000 16.304 0 + 42.000 3731.328 372 + 43.000 30.110 2 + 44.000 29.229 1 + 45.000 429.623 41 + 46.000 70.796 6 + 48.000 60.808 5 + 52.000 43.036 3 + 53.000 37.454 2 + 54.000 238.826 22 + 55.000 36.573 2 + 56.000 235.301 22 + 57.000 143.942 13 + 58.000 45.533 3 + 59.000 27.173 1 + 62.000 18.360 0 + 66.000 54.639 4 + 67.000 135.129 12 + 68.000 83.721 7 + 69.000 2044.857 203 + 70.000 347.517 33 + 72.000 231.188 22 + 73.000 442.107 43 + 74.000 19.388 0 + 81.000 174.199 16 + 82.000 29.963 1 + 83.000 2963.735 295 + 84.000 234.420 22 + 88.000 17.919 0 + 89.000 133.954 12 + 92.000 38.189 2 + 93.000 170.968 16 + 95.000 96.940 8 + 97.000 277.602 26 + 98.000 143.942 13 + 104.000 29.670 1 + 108.000 124.994 11 + 109.000 977.483 96 + 110.000 3634.681 362 + 111.000 209.891 19 + 112.000 102.228 9 + 113.000 237.064 22 + 114.000 31.873 2 + 115.000 28.348 1 + 118.000 40.539 3 + 119.000 90.037 8 + 120.000 103.550 9 + 121.000 107.810 9 + 122.000 357.064 34 + 123.000 882.012 87 + 124.000 206.219 19 + 126.000 85.631 7 + 127.000 17.626 0 + 128.000 29.082 1 + 131.000 120.882 11 + 132.000 23.794 1 + 135.000 268.055 25 + 136.000 169.352 15 + 137.000 37.601 2 + 138.000 10000.000 999 + 140.000 46.267 3 + 142.000 151.727 14 + 150.000 22.032 1 + 154.000 45.826 3 + 155.000 167.443 15 + 158.000 47.736 3 + 160.000 34.370 2 + 163.000 384.384 37 + 166.000 27.173 1 + 168.000 160.539 15 + 169.000 46.120 3 + 174.000 52.583 4 + 177.000 30.551 2 + 180.000 113.685 10 + 181.000 133.367 12 + 186.000 59.780 4 + 190.000 30.845 2 + 194.000 33.048 2 + 195.000 1054.448 104 + 196.000 121.469 11 + 197.000 103.697 9 + 199.000 39.951 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003783.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003783.txt new file mode 100644 index 0000000..c07000f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003783.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-IPB_Halle-PB003783 +RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.27, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3001 +COMMENT: CONFIDENCE confident structure +CH$NAME: Caffeine +CH$NAME: 1,3,7-trimethylpurine-2,6-dione +CH$COMPOUND_CLASS: Natural Product; Xanthines; Alkaloids +CH$FORMULA: C8H10N4O2 +CH$EXACT_MASS: 194.08038 +CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C +CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2519 +CH$LINK: COMPTOX DTXSID0020232 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9500000000-e06eca9e3e2ab56477d0 +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 27.000 121.217 11 + 28.000 333.026 32 + 29.000 64.464 5 + 30.000 220.590 21 + 31.000 336.025 32 + 34.000 76.671 6 + 35.000 61.037 5 + 37.000 75.600 6 + 42.000 10000.000 999 + 43.000 360.654 35 + 44.000 42.190 3 + 45.000 1470.884 146 + 46.000 234.082 22 + 48.000 140.492 13 + 49.000 119.076 10 + 50.000 32.125 2 + 53.000 308.612 29 + 54.000 372.219 36 + 55.000 156.340 14 + 56.000 1262.930 125 + 57.000 416.979 40 + 58.000 67.890 5 + 62.000 138.779 12 + 63.000 114.792 10 + 64.000 105.369 9 + 67.000 180.327 17 + 68.000 323.603 31 + 69.000 3133.874 312 + 70.000 338.380 32 + 71.000 495.792 48 + 72.000 210.952 20 + 73.000 29.769 1 + 74.000 23.772 1 + 75.000 71.103 6 + 76.000 279.057 26 + 77.000 63.393 5 + 80.000 21.416 1 + 81.000 419.121 40 + 82.000 219.305 20 + 83.000 3646.157 363 + 84.000 264.065 25 + 85.000 19.917 0 + 92.000 174.759 16 + 95.000 950.035 94 + 96.000 61.037 5 + 97.000 331.956 32 + 98.000 90.592 8 + 99.000 107.297 9 + 102.000 52.042 4 + 103.000 68.747 5 + 105.000 35.766 2 + 107.000 15.848 0 + 108.000 102.585 9 + 109.000 830.746 82 + 110.000 3016.726 300 + 111.000 1163.558 115 + 114.000 57.825 4 + 120.000 36.408 2 + 122.000 75.600 6 + 123.000 2718.181 270 + 124.000 83.953 7 + 125.000 79.883 6 + 126.000 11.137 0 + 128.000 21.845 1 + 130.000 120.575 11 + 135.000 70.246 6 + 136.000 17.562 0 + 137.000 11.779 0 + 138.000 3868.888 385 + 139.000 426.402 41 + 142.000 55.897 4 + 147.000 69.604 5 + 148.000 246.075 23 + 151.000 73.673 6 + 153.000 48.187 3 + 154.000 140.492 13 + 155.000 77.956 6 + 156.000 122.502 11 + 157.000 50.757 4 + 161.000 29.126 1 + 163.000 137.065 12 + 165.000 304.757 29 + 172.000 56.754 4 + 173.000 61.251 5 + 181.000 138.136 12 + 185.000 74.529 6 + 186.000 29.769 1 + 189.000 180.113 17 + 193.000 386.782 37 + 194.000 394.920 38 + 195.000 702.247 69 + 197.000 121.431 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004083.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004083.txt new file mode 100644 index 0000000..6ccd75f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004083.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-IPB_Halle-PB004083 +RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3283 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0459000000-0d9988aa4ad6d4f3877f +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 69.000 34.957 2 + 81.000 12.262 0 + 93.000 58.637 4 + 95.000 19.505 0 + 99.000 17.092 0 + 101.000 22.250 1 + 107.000 20.448 1 + 109.000 93.856 8 + 111.000 248.246 23 + 117.000 23.572 1 + 121.000 217.983 20 + 123.000 36.919 2 + 127.000 43.215 3 + 131.000 41.694 3 + 133.000 15.235 0 + 135.000 39.770 2 + 137.000 778.675 76 + 145.000 57.962 4 + 149.000 170.769 16 + 151.000 11.158 0 + 153.000 981.828 97 + 155.000 63.085 5 + 157.000 25.790 1 + 159.000 26.069 1 + 161.000 113.662 10 + 163.000 195.063 18 + 165.000 1140.045 113 + 166.000 159.210 14 + 167.000 21.850 1 + 173.000 142.856 13 + 177.000 66.803 5 + 179.000 45.917 3 + 183.000 184.050 17 + 185.000 15.300 0 + 187.000 150.298 14 + 189.000 27.662 1 + 191.000 108.821 9 + 193.000 39.561 2 + 194.000 13.867 0 + 195.000 112.080 10 + 201.000 669.165 65 + 205.000 77.124 6 + 207.000 16.422 0 + 211.000 54.365 4 + 213.000 102.757 9 + 215.000 67.732 5 + 217.000 22.883 1 + 218.000 17.176 0 + 219.000 167.181 15 + 221.000 45.432 3 + 223.000 13.686 0 + 228.000 46.817 3 + 229.000 2143.804 213 + 231.000 17.844 0 + 232.000 14.272 0 + 233.000 17.201 0 + 235.000 18.599 0 + 239.000 51.120 4 + 241.000 14.594 0 + 243.000 15.988 0 + 245.000 16.189 0 + 247.000 307.287 29 + 257.000 1264.308 125 + 258.000 14.576 0 + 274.000 318.636 30 + 275.000 89.598 7 + 285.000 641.716 63 + 303.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004084.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004084.txt new file mode 100644 index 0000000..b18a8ed --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004084.txt @@ -0,0 +1,156 @@ +ACCESSION: MSBNK-IPB_Halle-PB004084 +RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3283 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0972000000-03a26fc17df5ae92e2bc +PK$NUM_PEAK: 128 +PK$PEAK: m/z int. rel.int. + 53.000 23.924 1 + 55.000 36.962 2 + 65.000 74.000 6 + 67.000 132.073 12 + 69.000 438.064 42 + 71.000 36.632 2 + 77.000 80.986 7 + 79.000 10.089 0 + 81.000 190.454 18 + 91.000 24.072 1 + 93.000 253.574 24 + 95.000 256.217 24 + 97.000 18.310 0 + 99.000 89.066 7 + 101.000 63.731 5 + 103.000 71.467 6 + 105.000 144.424 13 + 107.000 105.889 9 + 109.000 1046.814 103 + 110.000 84.832 7 + 111.000 936.263 92 + 115.000 158.013 14 + 117.000 260.279 25 + 118.000 19.699 0 + 119.000 56.534 4 + 120.000 16.815 0 + 121.000 1228.594 121 + 122.000 50.056 4 + 123.000 467.139 45 + 125.000 32.648 2 + 126.000 21.337 1 + 127.000 481.313 47 + 128.000 48.186 3 + 129.000 69.752 5 + 130.000 20.173 1 + 131.000 309.388 29 + 133.000 158.967 14 + 135.000 306.085 29 + 136.000 45.368 3 + 137.000 4203.310 419 + 138.000 24.823 1 + 139.000 110.580 10 + 140.000 15.355 0 + 143.000 36.021 2 + 144.000 57.617 4 + 145.000 664.815 65 + 147.000 86.509 7 + 149.000 780.901 77 + 151.000 95.273 8 + 152.000 20.824 1 + 153.000 6776.363 676 + 155.000 674.297 66 + 156.000 16.080 0 + 157.000 115.764 10 + 159.000 291.853 28 + 160.000 18.107 0 + 161.000 919.956 90 + 162.000 15.892 0 + 163.000 1315.859 130 + 165.000 4555.821 454 + 166.000 416.361 40 + 167.000 54.777 4 + 168.000 33.198 2 + 171.000 19.582 0 + 173.000 1457.940 144 + 174.000 99.537 8 + 175.000 57.488 4 + 176.000 19.665 0 + 177.000 393.774 38 + 178.000 23.702 1 + 179.000 379.881 36 + 181.000 17.160 0 + 183.000 1286.080 127 + 184.000 64.911 5 + 185.000 33.450 2 + 186.000 17.653 0 + 187.000 898.606 88 + 188.000 21.833 1 + 189.000 47.094 3 + 190.000 21.212 1 + 191.000 370.802 36 + 193.000 82.259 7 + 194.000 100.511 9 + 195.000 421.208 41 + 199.000 60.259 5 + 200.000 55.337 4 + 201.000 4263.311 425 + 202.000 44.112 3 + 203.000 68.799 5 + 205.000 329.635 31 + 207.000 161.873 15 + 211.000 387.720 37 + 213.000 365.792 35 + 215.000 290.138 28 + 216.000 26.520 1 + 217.000 74.536 6 + 219.000 686.482 67 + 221.000 191.014 18 + 225.000 11.608 0 + 228.000 573.228 56 + 229.000 10000.000 999 + 230.000 14.881 0 + 231.000 75.383 6 + 232.000 119.601 10 + 233.000 25.336 1 + 236.000 13.037 0 + 239.000 496.547 48 + 240.000 22.064 1 + 241.000 37.862 2 + 243.000 121.916 11 + 245.000 229.793 21 + 246.000 177.509 16 + 247.000 805.920 79 + 256.000 21.269 1 + 257.000 4583.329 457 + 258.000 110.964 10 + 259.000 14.731 0 + 261.000 23.861 1 + 267.000 84.902 7 + 269.000 49.769 3 + 273.000 39.034 2 + 274.000 1325.076 131 + 275.000 112.383 10 + 285.000 1608.889 159 + 286.000 81.659 7 + 301.000 18.499 0 + 302.000 17.201 0 + 303.000 9961.878 995 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004085.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004085.txt new file mode 100644 index 0000000..4bf14d0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004085.txt @@ -0,0 +1,181 @@ +ACCESSION: MSBNK-IPB_Halle-PB004085 +RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3283 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0ug0-0940000000-eab382a0773efbd9b2fe +PK$NUM_PEAK: 153 +PK$PEAK: m/z int. rel.int. + 39.000 11.931 0 + 43.000 19.665 0 + 53.000 25.501 1 + 55.000 99.695 8 + 57.000 16.086 0 + 65.000 351.985 34 + 66.000 14.733 0 + 67.000 312.152 30 + 69.000 1613.514 160 + 71.000 47.158 3 + 77.000 157.483 14 + 79.000 124.508 11 + 81.000 591.622 58 + 83.000 98.371 8 + 84.000 12.612 0 + 86.000 12.824 0 + 87.000 13.919 0 + 89.000 31.743 2 + 91.000 231.227 22 + 92.000 37.174 2 + 93.000 304.699 29 + 94.000 83.915 7 + 95.000 490.006 48 + 97.000 150.274 14 + 99.000 182.686 17 + 100.000 14.235 0 + 101.000 170.216 16 + 103.000 183.678 17 + 104.000 45.572 3 + 105.000 328.569 31 + 107.000 341.206 33 + 108.000 29.067 1 + 109.000 1834.873 182 + 110.000 55.728 4 + 111.000 954.809 94 + 113.000 69.854 5 + 115.000 749.791 73 + 117.000 732.328 72 + 119.000 140.338 13 + 121.000 1665.211 165 + 122.000 24.278 1 + 123.000 679.121 66 + 124.000 104.950 9 + 125.000 28.503 1 + 126.000 34.523 2 + 127.000 1418.297 140 + 128.000 193.830 18 + 129.000 165.326 15 + 131.000 800.234 79 + 132.000 42.482 3 + 133.000 341.215 33 + 134.000 15.691 0 + 135.000 570.906 56 + 136.000 53.111 4 + 137.000 6713.044 670 + 139.000 282.427 27 + 141.000 71.649 6 + 142.000 54.524 4 + 143.000 223.465 21 + 144.000 33.442 2 + 145.000 1468.606 145 + 146.000 29.343 1 + 147.000 224.433 21 + 149.000 460.929 45 + 150.000 91.766 8 + 151.000 81.151 7 + 152.000 18.401 0 + 153.000 10000.000 999 + 155.000 2773.160 276 + 157.000 377.929 36 + 158.000 36.268 2 + 159.000 448.496 43 + 160.000 155.784 14 + 161.000 1182.413 117 + 162.000 18.932 0 + 163.000 1151.905 114 + 165.000 2816.124 280 + 166.000 289.755 27 + 167.000 65.064 5 + 168.000 24.347 1 + 169.000 41.578 3 + 171.000 95.257 8 + 172.000 18.225 0 + 173.000 2583.994 257 + 174.000 47.858 3 + 175.000 119.501 10 + 176.000 27.375 1 + 177.000 515.361 50 + 178.000 31.799 2 + 179.000 792.585 78 + 183.000 2413.878 240 + 184.000 252.733 24 + 185.000 32.781 2 + 187.000 1896.771 188 + 188.000 47.255 3 + 189.000 132.990 12 + 190.000 71.394 6 + 191.000 498.513 48 + 192.000 22.428 1 + 193.000 86.893 7 + 194.000 26.554 1 + 195.000 236.776 22 + 197.000 18.649 0 + 198.000 12.457 0 + 200.000 207.241 19 + 201.000 4871.762 486 + 202.000 101.654 9 + 203.000 126.781 11 + 204.000 67.537 5 + 205.000 234.717 22 + 207.000 197.743 18 + 211.000 781.450 77 + 212.000 50.421 4 + 213.000 176.505 16 + 215.000 254.747 24 + 216.000 32.308 2 + 217.000 327.431 31 + 218.000 33.720 2 + 219.000 459.373 44 + 221.000 197.286 18 + 223.000 20.903 1 + 224.000 15.777 0 + 227.000 34.734 2 + 228.000 1154.303 114 + 229.000 9311.453 930 + 230.000 47.767 3 + 231.000 85.699 7 + 232.000 267.703 25 + 233.000 55.760 4 + 235.000 16.057 0 + 238.000 27.501 1 + 239.000 610.520 60 + 240.000 10.577 0 + 241.000 33.378 2 + 243.000 99.771 8 + 245.000 490.095 48 + 246.000 97.634 8 + 247.000 346.292 33 + 255.000 69.328 5 + 256.000 130.121 12 + 257.000 2327.081 231 + 258.000 101.098 9 + 261.000 43.624 3 + 267.000 33.507 2 + 268.000 16.761 0 + 269.000 73.514 6 + 273.000 53.704 4 + 274.000 663.884 65 + 283.000 18.249 0 + 285.000 951.087 94 + 286.000 157.379 14 + 301.000 44.413 3 + 303.000 1380.688 137 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004101.txt new file mode 100644 index 0000000..3cc4ee5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004101.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-IPB_Halle-PB004101 +RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:20 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3301 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0915000000-7a3fb3aa5f4be69956d8 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 65.000 16.071 0 + 83.000 41.736 3 + 93.000 30.916 2 + 107.000 501.807 49 + 109.000 71.719 6 + 121.000 911.125 90 + 124.000 14.208 0 + 125.000 75.565 6 + 141.000 13.768 0 + 149.000 129.313 11 + 151.000 8360.817 835 + 152.000 15.381 0 + 159.000 32.867 2 + 161.000 21.355 1 + 162.000 14.697 0 + 163.000 145.831 13 + 164.000 87.745 7 + 171.000 20.880 1 + 173.000 15.169 0 + 175.000 55.376 4 + 177.000 14.821 0 + 179.000 6181.735 617 + 183.000 18.468 0 + 184.000 12.866 0 + 185.000 21.149 1 + 186.000 19.129 0 + 187.000 96.285 8 + 189.000 73.437 6 + 190.000 15.459 0 + 191.000 15.050 0 + 192.000 79.332 6 + 193.000 352.890 34 + 195.000 11.214 0 + 201.000 107.174 9 + 203.000 46.867 3 + 205.000 69.813 5 + 211.000 123.802 11 + 213.000 45.723 3 + 214.000 30.854 2 + 215.000 45.253 3 + 217.000 22.883 1 + 219.000 23.365 1 + 225.000 71.862 6 + 227.000 68.105 5 + 228.000 38.125 2 + 229.000 467.737 45 + 230.000 14.845 0 + 231.000 63.173 5 + 233.000 18.247 0 + 239.000 106.482 9 + 240.000 28.489 1 + 241.000 36.367 2 + 243.000 35.942 2 + 245.000 248.630 23 + 255.000 51.827 4 + 256.000 32.552 2 + 257.000 313.278 30 + 271.000 31.740 2 + 272.000 15.719 0 + 273.000 1161.434 115 + 283.000 14.696 0 + 284.000 42.843 3 + 299.000 151.125 14 + 300.000 23.392 1 + 301.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004102.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004102.txt new file mode 100644 index 0000000..fda5c30 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004102.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-IPB_Halle-PB004102 +RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3301 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0910000000-350f78e2382f3fecc61a +PK$NUM_PEAK: 90 +PK$PEAK: m/z int. rel.int. + 63.000 28.748 1 + 65.000 180.097 17 + 83.000 218.763 20 + 93.000 118.511 10 + 95.000 18.744 0 + 107.000 1611.643 160 + 108.000 39.480 2 + 109.000 143.442 13 + 111.000 21.870 1 + 117.000 11.546 0 + 119.000 17.577 0 + 121.000 1666.957 165 + 123.000 20.696 1 + 124.000 10.643 0 + 125.000 76.527 6 + 133.000 11.329 0 + 135.000 12.017 0 + 136.000 42.893 3 + 141.000 14.552 0 + 143.000 20.996 1 + 145.000 10.097 0 + 147.000 74.196 6 + 149.000 327.236 31 + 151.000 10000.000 999 + 152.000 54.862 4 + 153.000 16.144 0 + 156.000 12.737 0 + 157.000 33.572 2 + 159.000 99.471 8 + 161.000 68.556 5 + 162.000 24.432 1 + 163.000 409.408 39 + 164.000 217.459 20 + 165.000 27.826 1 + 167.000 45.827 3 + 169.000 10.900 0 + 171.000 24.671 1 + 173.000 40.643 3 + 174.000 13.470 0 + 175.000 157.246 14 + 176.000 14.442 0 + 177.000 47.397 3 + 179.000 3638.876 362 + 181.000 11.003 0 + 183.000 68.569 5 + 185.000 91.077 8 + 187.000 156.626 14 + 189.000 144.346 13 + 190.000 11.044 0 + 191.000 70.315 6 + 192.000 93.606 8 + 193.000 282.019 27 + 195.000 61.911 5 + 199.000 23.834 1 + 201.000 164.928 15 + 202.000 10.735 0 + 203.000 60.971 5 + 205.000 128.318 11 + 211.000 174.109 16 + 212.000 28.386 1 + 213.000 50.081 4 + 214.000 20.373 1 + 215.000 60.263 5 + 217.000 42.363 3 + 219.000 15.991 0 + 225.000 54.967 4 + 227.000 97.803 8 + 228.000 46.478 3 + 229.000 430.931 42 + 230.000 73.651 6 + 231.000 158.440 14 + 233.000 23.492 1 + 239.000 34.030 2 + 240.000 56.582 4 + 241.000 13.857 0 + 243.000 108.099 9 + 244.000 13.957 0 + 245.000 552.013 54 + 255.000 206.730 19 + 256.000 73.514 6 + 257.000 124.462 11 + 270.000 13.208 0 + 271.000 50.679 4 + 272.000 32.781 2 + 273.000 801.717 79 + 283.000 27.232 1 + 284.000 72.821 6 + 298.000 13.850 0 + 299.000 268.908 25 + 301.000 1534.730 152 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004103.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004103.txt new file mode 100644 index 0000000..687e4cd --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004103.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-IPB_Halle-PB004103 +RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:30 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3301 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: TSQ 7000 +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0910000000-ddd05c50a7b3c03051a4 +PK$NUM_PEAK: 115 +PK$PEAK: m/z int. rel.int. + 63.000 194.424 18 + 65.000 654.870 64 + 83.000 623.223 61 + 93.000 303.361 29 + 95.000 21.198 1 + 96.000 19.623 0 + 107.000 2738.974 272 + 108.000 92.800 8 + 109.000 316.772 30 + 111.000 32.323 2 + 115.000 24.241 1 + 117.000 13.200 0 + 119.000 12.358 0 + 120.000 52.654 4 + 121.000 2973.354 296 + 123.000 85.096 7 + 124.000 115.642 10 + 125.000 172.081 16 + 129.000 23.045 1 + 130.000 29.560 1 + 131.000 37.240 2 + 132.000 19.976 0 + 133.000 54.852 4 + 134.000 15.959 0 + 135.000 91.858 8 + 136.000 51.289 4 + 137.000 26.447 1 + 139.000 12.033 0 + 142.000 22.920 1 + 143.000 54.241 4 + 144.000 25.118 1 + 145.000 84.017 7 + 146.000 30.334 2 + 147.000 122.055 11 + 148.000 61.661 5 + 149.000 508.463 49 + 151.000 10000.000 999 + 152.000 73.556 6 + 155.000 25.797 1 + 157.000 36.582 2 + 158.000 86.933 7 + 159.000 313.879 30 + 161.000 357.727 34 + 162.000 44.904 3 + 163.000 730.517 72 + 164.000 386.718 37 + 165.000 92.587 8 + 167.000 60.579 5 + 168.000 28.625 1 + 169.000 40.598 3 + 170.000 40.804 3 + 171.000 61.160 5 + 172.000 14.994 0 + 173.000 112.930 10 + 174.000 10.565 0 + 175.000 238.522 22 + 177.000 119.115 10 + 179.000 1417.761 140 + 182.000 26.927 1 + 183.000 130.907 12 + 184.000 30.119 2 + 185.000 106.042 9 + 186.000 28.429 1 + 187.000 356.066 34 + 189.000 149.542 13 + 190.000 32.884 2 + 191.000 24.076 1 + 192.000 52.957 4 + 193.000 249.459 23 + 195.000 17.902 0 + 196.000 10.974 0 + 197.000 24.050 1 + 198.000 10.015 0 + 199.000 90.206 8 + 200.000 28.193 1 + 201.000 309.578 29 + 203.000 139.847 12 + 204.000 10.203 0 + 205.000 124.661 11 + 209.000 12.199 0 + 210.000 18.561 0 + 211.000 305.246 29 + 212.000 44.715 3 + 213.000 107.248 9 + 214.000 68.295 5 + 215.000 56.744 4 + 216.000 44.010 3 + 217.000 108.387 9 + 224.000 10.523 0 + 225.000 121.608 11 + 227.000 204.447 19 + 228.000 58.437 4 + 229.000 287.418 27 + 230.000 89.193 7 + 231.000 34.813 2 + 232.000 18.144 0 + 233.000 47.251 3 + 239.000 39.731 2 + 240.000 69.481 5 + 241.000 23.953 1 + 243.000 476.041 46 + 244.000 59.377 4 + 245.000 652.749 64 + 254.000 33.014 2 + 255.000 97.046 8 + 256.000 59.549 4 + 257.000 44.041 3 + 271.000 47.438 3 + 272.000 55.540 4 + 273.000 237.905 22 + 283.000 19.324 0 + 284.000 104.718 9 + 299.000 84.985 7 + 300.000 36.795 2 + 301.000 176.475 16 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004121.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004121.txt new file mode 100644 index 0000000..d1ee92c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004121.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-IPB_Halle-PB004121 +RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3321 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0290000000-8aaa90bfd2ced6cf418a +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 69.000 23.530 1 + 79.000 11.429 0 + 81.000 12.267 0 + 93.000 32.077 2 + 103.000 16.866 0 + 105.000 47.029 3 + 107.000 50.339 4 + 109.000 37.247 2 + 111.000 126.118 11 + 121.000 440.508 43 + 127.000 15.506 0 + 129.000 17.740 0 + 133.000 119.348 10 + 135.000 28.254 1 + 136.000 12.293 0 + 137.000 199.736 18 + 141.000 29.680 1 + 145.000 78.334 6 + 147.000 139.772 12 + 149.000 10.038 0 + 153.000 911.331 90 + 157.000 119.788 10 + 161.000 46.693 3 + 165.000 831.319 82 + 167.000 11.819 0 + 169.000 19.058 0 + 171.000 84.736 7 + 173.000 19.609 0 + 175.000 39.434 2 + 177.000 13.953 0 + 183.000 16.047 0 + 185.000 144.290 13 + 189.000 45.145 3 + 197.000 64.305 5 + 199.000 23.689 1 + 201.000 20.055 1 + 203.000 64.175 5 + 205.000 13.083 0 + 213.000 543.354 53 + 215.000 10.300 0 + 216.000 10.093 0 + 217.000 29.783 1 + 223.000 13.382 0 + 228.000 10.934 0 + 229.000 30.609 2 + 231.000 243.677 23 + 241.000 331.797 32 + 243.000 57.858 4 + 245.000 27.093 1 + 258.000 451.855 44 + 259.000 130.986 12 + 269.000 50.194 4 + 286.000 15.107 0 + 287.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004122.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004122.txt new file mode 100644 index 0000000..f61fe5c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004122.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-IPB_Halle-PB004122 +RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3321 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0f79-0970000000-ca953d330ffd7b6b0f26 +PK$NUM_PEAK: 115 +PK$PEAK: m/z int. rel.int. + 65.000 33.004 2 + 67.000 36.858 2 + 69.000 478.766 46 + 71.000 17.188 0 + 77.000 161.628 15 + 79.000 98.534 8 + 81.000 57.769 4 + 83.000 13.524 0 + 89.000 11.892 0 + 91.000 46.708 3 + 93.000 351.240 34 + 94.000 37.951 2 + 95.000 35.096 2 + 97.000 22.992 1 + 99.000 13.442 0 + 103.000 81.787 7 + 105.000 312.200 30 + 107.000 306.925 29 + 109.000 374.641 36 + 110.000 15.207 0 + 111.000 546.921 53 + 115.000 129.384 11 + 117.000 21.013 1 + 119.000 94.030 8 + 121.000 2479.026 246 + 123.000 30.480 2 + 124.000 15.127 0 + 125.000 26.215 1 + 126.000 16.901 0 + 127.000 150.357 14 + 128.000 157.339 14 + 129.000 171.043 16 + 131.000 85.365 7 + 132.000 15.781 0 + 133.000 547.275 53 + 134.000 25.851 1 + 135.000 132.448 12 + 136.000 86.093 7 + 137.000 1151.646 114 + 138.000 10.248 0 + 139.000 90.120 8 + 141.000 213.681 20 + 143.000 47.009 3 + 145.000 335.790 32 + 147.000 702.441 69 + 149.000 44.635 3 + 151.000 31.274 2 + 152.000 18.090 0 + 153.000 5942.044 593 + 155.000 35.295 2 + 157.000 938.102 92 + 159.000 14.742 0 + 160.000 38.378 2 + 161.000 340.055 33 + 163.000 55.492 4 + 165.000 3127.685 311 + 166.000 24.487 1 + 167.000 51.176 4 + 168.000 30.862 2 + 169.000 102.681 9 + 171.000 395.453 38 + 173.000 71.471 6 + 174.000 17.526 0 + 175.000 280.666 27 + 179.000 79.476 6 + 181.000 11.547 0 + 183.000 68.714 5 + 184.000 84.158 7 + 185.000 854.659 84 + 187.000 17.179 0 + 188.000 53.605 4 + 189.000 229.084 21 + 190.000 16.372 0 + 191.000 20.071 1 + 193.000 64.851 5 + 194.000 52.710 4 + 195.000 85.175 7 + 197.000 229.816 21 + 199.000 122.491 11 + 200.000 20.279 1 + 201.000 72.491 6 + 202.000 27.235 1 + 203.000 239.702 22 + 207.000 14.468 0 + 212.000 114.662 10 + 213.000 2407.431 239 + 216.000 111.209 10 + 217.000 114.619 10 + 218.000 50.194 4 + 219.000 20.446 1 + 223.000 56.011 4 + 225.000 25.402 1 + 227.000 25.422 1 + 229.000 357.116 34 + 230.000 11.216 0 + 231.000 666.640 65 + 232.000 31.036 2 + 240.000 25.218 1 + 241.000 1013.688 100 + 242.000 67.198 5 + 243.000 121.867 11 + 244.000 18.452 0 + 245.000 92.557 8 + 251.000 12.223 0 + 252.000 18.179 0 + 257.000 34.786 2 + 258.000 1786.565 177 + 259.000 478.882 46 + 263.000 12.175 0 + 268.000 11.374 0 + 269.000 161.340 15 + 270.000 27.945 1 + 285.000 30.781 2 + 286.000 14.554 0 + 287.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004123.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004123.txt new file mode 100644 index 0000000..dfda550 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004123.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-IPB_Halle-PB004123 +RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3321 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-1920000000-12a295288f1d670f87fc +PK$NUM_PEAK: 135 +PK$PEAK: m/z int. rel.int. + 43.000 30.563 2 + 53.000 23.828 1 + 55.000 16.168 0 + 57.000 13.569 0 + 65.000 271.853 26 + 66.000 35.261 2 + 67.000 196.643 18 + 69.000 1358.143 134 + 71.000 26.234 1 + 77.000 583.293 57 + 79.000 372.225 36 + 81.000 242.671 23 + 83.000 36.713 2 + 85.000 40.542 3 + 89.000 30.012 2 + 91.000 162.023 15 + 93.000 1056.955 104 + 94.000 41.595 3 + 95.000 91.794 8 + 97.000 163.921 15 + 99.000 25.666 1 + 101.000 22.758 1 + 102.000 12.122 0 + 103.000 223.762 21 + 105.000 650.554 64 + 106.000 20.541 1 + 107.000 1001.612 99 + 108.000 92.705 8 + 109.000 723.345 71 + 110.000 22.635 1 + 111.000 631.565 62 + 113.000 11.056 0 + 115.000 440.587 43 + 117.000 157.928 14 + 119.000 285.662 27 + 120.000 10.763 0 + 121.000 4194.151 418 + 122.000 10.613 0 + 123.000 81.064 7 + 124.000 16.083 0 + 125.000 85.034 7 + 126.000 14.457 0 + 127.000 466.131 45 + 128.000 623.670 61 + 129.000 516.506 50 + 131.000 125.502 11 + 133.000 436.246 42 + 134.000 31.986 2 + 135.000 252.279 24 + 136.000 227.532 21 + 137.000 1691.458 168 + 138.000 15.831 0 + 139.000 333.878 32 + 140.000 22.414 1 + 141.000 342.594 33 + 143.000 252.435 24 + 144.000 23.399 1 + 145.000 765.497 75 + 146.000 29.305 1 + 147.000 1278.497 126 + 148.000 22.788 1 + 149.000 48.599 3 + 150.000 46.708 3 + 151.000 91.112 8 + 153.000 10000.000 999 + 155.000 115.067 10 + 157.000 1923.269 191 + 158.000 19.289 0 + 159.000 32.938 2 + 160.000 184.721 17 + 161.000 490.285 48 + 163.000 195.353 18 + 165.000 2474.352 246 + 166.000 60.554 5 + 167.000 186.329 17 + 168.000 116.624 10 + 169.000 86.858 7 + 171.000 1090.945 108 + 172.000 21.788 1 + 173.000 97.555 8 + 174.000 30.578 2 + 175.000 237.887 22 + 179.000 71.213 6 + 180.000 23.610 1 + 181.000 44.528 3 + 182.000 16.833 0 + 183.000 190.689 18 + 184.000 246.251 23 + 185.000 1207.075 119 + 187.000 45.576 3 + 188.000 48.932 3 + 189.000 98.420 8 + 190.000 14.611 0 + 191.000 40.195 3 + 193.000 25.075 1 + 194.000 43.408 3 + 195.000 142.305 13 + 196.000 28.243 1 + 197.000 141.662 13 + 199.000 67.738 5 + 200.000 16.949 0 + 201.000 215.264 20 + 202.000 90.398 8 + 203.000 277.288 26 + 211.000 22.977 1 + 212.000 88.412 7 + 213.000 3149.461 313 + 214.000 18.706 0 + 215.000 62.650 5 + 216.000 295.288 28 + 217.000 44.945 3 + 218.000 68.755 5 + 219.000 42.264 3 + 223.000 31.634 2 + 225.000 30.257 2 + 227.000 12.462 0 + 229.000 1071.860 106 + 230.000 120.850 11 + 231.000 397.745 38 + 232.000 19.387 0 + 235.000 29.696 1 + 240.000 39.927 2 + 241.000 793.901 78 + 242.000 90.943 8 + 243.000 105.202 9 + 244.000 29.101 1 + 245.000 99.102 8 + 257.000 28.783 1 + 258.000 1488.863 147 + 259.000 371.486 36 + 263.000 13.906 0 + 269.000 177.503 16 + 285.000 70.021 6 + 286.000 11.916 0 + 287.000 2417.231 240 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004141.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004141.txt new file mode 100644 index 0000000..f1d5c37 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004141.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-IPB_Halle-PB004141 +RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:30 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-000i-0890000000-52e326989e3c5afe200b +PK$NUM_PEAK: 116 +PK$PEAK: m/z int. rel.int. + 65.000 51.403 4 + 67.000 22.449 1 + 79.000 19.451 0 + 83.000 114.053 10 + 91.000 22.328 1 + 92.000 56.258 4 + 93.000 698.028 68 + 95.000 55.651 4 + 105.000 104.616 9 + 107.000 312.199 30 + 108.000 180.852 17 + 109.000 367.003 35 + 115.000 55.793 4 + 116.000 21.731 1 + 117.000 365.105 35 + 119.000 182.640 17 + 120.000 128.629 11 + 121.000 72.780 6 + 123.000 114.812 10 + 124.000 15.482 0 + 127.000 10.539 0 + 129.000 57.497 4 + 130.000 162.389 15 + 131.000 257.538 24 + 132.000 37.503 2 + 133.000 246.625 23 + 134.000 18.478 0 + 135.000 303.214 29 + 136.000 142.602 13 + 137.000 356.142 34 + 139.000 22.452 1 + 141.000 127.888 11 + 142.000 17.827 0 + 143.000 688.723 67 + 145.000 734.793 72 + 146.000 51.392 4 + 147.000 96.200 8 + 148.000 34.087 2 + 149.000 30.507 2 + 151.000 277.796 26 + 152.000 37.211 2 + 153.000 52.529 4 + 154.000 734.080 72 + 155.000 490.786 48 + 156.000 194.570 18 + 157.000 788.436 77 + 158.000 190.403 18 + 159.000 1183.809 117 + 160.000 11.308 0 + 161.000 627.715 61 + 162.000 21.269 1 + 163.000 449.018 43 + 164.000 318.847 30 + 165.000 104.380 9 + 167.000 613.558 60 + 168.000 269.175 25 + 169.000 744.656 73 + 170.000 67.814 5 + 171.000 1131.871 112 + 172.000 40.739 3 + 173.000 615.223 60 + 174.000 100.014 9 + 175.000 65.919 5 + 179.000 51.369 4 + 181.000 22.255 1 + 182.000 129.720 11 + 183.000 525.185 51 + 184.000 364.783 35 + 185.000 1645.960 163 + 186.000 70.213 6 + 187.000 1386.389 137 + 189.000 192.038 18 + 190.000 18.796 0 + 191.000 88.294 7 + 192.000 72.638 6 + 193.000 10.167 0 + 194.000 15.945 0 + 195.000 373.296 36 + 196.000 125.964 11 + 197.000 101.318 9 + 198.000 224.081 21 + 199.000 128.597 11 + 200.000 59.966 4 + 201.000 511.455 50 + 202.000 21.840 1 + 210.000 168.930 15 + 211.000 1253.933 124 + 212.000 150.639 14 + 213.000 638.903 62 + 214.000 850.671 84 + 215.000 386.331 37 + 217.000 45.720 3 + 219.000 207.516 19 + 222.000 13.182 0 + 223.000 52.088 4 + 224.000 13.680 0 + 226.000 25.986 1 + 227.000 947.705 93 + 228.000 37.685 2 + 229.000 1141.654 113 + 238.000 23.746 1 + 239.000 1883.946 187 + 240.000 298.397 28 + 241.000 164.996 15 + 242.000 34.070 2 + 243.000 563.226 55 + 255.000 957.244 94 + 256.000 132.371 12 + 257.000 226.499 21 + 266.000 47.040 3 + 267.000 268.175 25 + 268.000 223.930 21 + 270.000 13.500 0 + 283.000 21.133 1 + 284.000 153.199 14 + 285.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004142.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004142.txt new file mode 100644 index 0000000..e363a7d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004142.txt @@ -0,0 +1,178 @@ +ACCESSION: MSBNK-IPB_Halle-PB004142 +RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:35 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-000l-0930000000-947afb7405c4ceaa009e +PK$NUM_PEAK: 150 +PK$PEAK: m/z int. rel.int. + 59.000 61.248 5 + 60.000 11.160 0 + 63.000 243.869 23 + 64.000 47.407 3 + 65.000 795.021 78 + 66.000 31.472 2 + 67.000 386.845 37 + 69.000 123.199 11 + 77.000 72.775 6 + 78.000 53.267 4 + 79.000 231.076 22 + 80.000 118.138 10 + 83.000 990.614 98 + 89.000 69.788 5 + 90.000 21.442 1 + 91.000 915.118 90 + 92.000 645.703 63 + 93.000 6990.760 698 + 94.000 178.272 16 + 95.000 1165.900 115 + 97.000 184.700 17 + 102.000 12.895 0 + 103.000 20.653 1 + 104.000 21.302 1 + 105.000 526.127 51 + 107.000 1902.097 189 + 108.000 3043.675 303 + 109.000 2552.717 254 + 110.000 50.689 4 + 111.000 102.095 9 + 113.000 18.016 0 + 115.000 591.856 58 + 117.000 9147.357 913 + 118.000 92.417 8 + 119.000 2162.394 215 + 120.000 974.455 96 + 121.000 1414.043 140 + 123.000 1547.618 153 + 124.000 237.968 22 + 125.000 258.029 24 + 126.000 20.338 1 + 127.000 92.116 8 + 128.000 187.588 17 + 129.000 1362.571 135 + 130.000 1243.388 123 + 131.000 2401.990 239 + 132.000 568.941 55 + 133.000 1996.388 198 + 134.000 33.062 2 + 135.000 3202.565 319 + 136.000 1375.780 136 + 137.000 1955.761 194 + 139.000 394.436 38 + 140.000 17.469 0 + 141.000 1482.323 147 + 142.000 191.571 18 + 143.000 7976.231 796 + 144.000 91.734 8 + 145.000 6637.127 662 + 146.000 585.331 57 + 147.000 364.638 35 + 148.000 172.552 16 + 149.000 77.149 6 + 150.000 95.900 8 + 151.000 1456.579 144 + 152.000 21.546 1 + 153.000 180.611 17 + 154.000 3790.071 378 + 155.000 4748.036 473 + 156.000 3768.298 375 + 157.000 6451.909 644 + 158.000 2803.291 279 + 159.000 9328.588 931 + 160.000 63.912 5 + 161.000 5155.763 514 + 162.000 138.197 12 + 163.000 1768.437 175 + 164.000 1229.484 121 + 165.000 572.615 56 + 167.000 3870.740 386 + 168.000 1337.246 132 + 169.000 2751.683 274 + 170.000 658.137 64 + 171.000 5141.394 513 + 172.000 133.734 12 + 173.000 3322.871 331 + 174.000 426.922 41 + 175.000 515.259 50 + 178.000 11.600 0 + 179.000 119.380 10 + 180.000 135.623 12 + 181.000 36.295 2 + 182.000 2708.565 269 + 183.000 6802.652 679 + 184.000 3998.446 398 + 185.000 6062.904 605 + 186.000 307.494 29 + 187.000 7129.459 711 + 188.000 212.446 20 + 189.000 310.588 30 + 190.000 247.268 23 + 191.000 1134.531 112 + 192.000 239.445 22 + 193.000 13.317 0 + 194.000 48.626 3 + 195.000 3102.896 309 + 196.000 1102.586 109 + 197.000 651.365 64 + 198.000 1053.283 104 + 199.000 1190.293 118 + 200.000 737.145 72 + 201.000 1683.432 167 + 202.000 359.473 34 + 205.000 72.533 6 + 210.000 1783.332 177 + 211.000 9768.742 975 + 212.000 692.059 68 + 213.000 2762.800 275 + 214.000 3461.890 345 + 215.000 781.473 77 + 216.000 113.069 10 + 217.000 251.207 24 + 219.000 422.592 41 + 223.000 409.605 39 + 224.000 149.792 13 + 225.000 149.043 13 + 226.000 215.116 20 + 227.000 9328.365 931 + 228.000 346.082 33 + 229.000 2560.861 255 + 231.000 13.846 0 + 237.000 42.266 3 + 238.000 602.615 59 + 239.000 8230.485 822 + 240.000 1467.019 145 + 241.000 258.255 24 + 242.000 90.456 8 + 243.000 1155.014 114 + 250.000 18.221 0 + 255.000 5404.882 539 + 256.000 484.900 47 + 257.000 387.497 37 + 258.000 23.601 1 + 266.000 20.441 1 + 267.000 1736.752 172 + 268.000 812.077 80 + 269.000 153.421 14 + 283.000 146.304 13 + 284.000 198.346 18 + 285.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004143.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004143.txt new file mode 100644 index 0000000..13fb930 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004143.txt @@ -0,0 +1,169 @@ +ACCESSION: MSBNK-IPB_Halle-PB004143 +RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:40 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-05ox-0920000000-5374bcae2519affb1a80 +PK$NUM_PEAK: 141 +PK$PEAK: m/z int. rel.int. + 41.000 24.082 1 + 63.000 203.040 19 + 65.000 1180.102 117 + 67.000 269.067 25 + 69.000 89.830 7 + 75.000 23.415 1 + 77.000 80.896 7 + 79.000 324.910 31 + 80.000 190.675 18 + 81.000 10.876 0 + 83.000 268.178 25 + 89.000 40.383 3 + 91.000 470.783 46 + 92.000 703.971 69 + 93.000 6069.791 605 + 94.000 86.698 7 + 95.000 553.256 54 + 96.000 11.022 0 + 97.000 35.672 2 + 102.000 17.880 0 + 103.000 64.677 5 + 104.000 75.473 6 + 105.000 529.482 51 + 106.000 11.837 0 + 107.000 961.010 95 + 108.000 2738.466 272 + 109.000 1288.843 127 + 113.000 36.420 2 + 115.000 534.381 52 + 116.000 175.341 16 + 117.000 10000.000 999 + 119.000 1359.672 134 + 120.000 497.663 48 + 121.000 775.819 76 + 122.000 76.676 6 + 123.000 783.657 77 + 124.000 104.383 9 + 126.000 101.918 9 + 127.000 62.921 5 + 128.000 119.829 10 + 129.000 905.055 89 + 130.000 1412.285 140 + 131.000 1944.295 193 + 132.000 996.537 98 + 133.000 1341.273 133 + 134.000 63.302 5 + 135.000 1165.475 115 + 136.000 340.409 33 + 137.000 775.350 76 + 139.000 293.342 28 + 140.000 24.253 1 + 141.000 1072.210 106 + 142.000 260.676 25 + 143.000 5996.374 598 + 144.000 211.078 20 + 145.000 5468.374 545 + 146.000 187.105 17 + 147.000 342.056 33 + 149.000 24.319 1 + 151.000 332.206 32 + 153.000 346.144 33 + 154.000 1856.579 184 + 155.000 2504.590 249 + 156.000 3487.600 347 + 157.000 3077.711 306 + 158.000 3262.829 325 + 159.000 4732.268 472 + 160.000 238.282 22 + 161.000 3235.127 322 + 162.000 46.629 3 + 163.000 982.086 97 + 164.000 199.654 18 + 165.000 155.062 14 + 167.000 2889.818 287 + 168.000 545.442 53 + 169.000 906.210 89 + 170.000 223.447 21 + 171.000 2318.246 230 + 172.000 445.647 43 + 173.000 1323.539 131 + 174.000 678.504 66 + 175.000 139.472 12 + 179.000 139.016 12 + 180.000 15.910 0 + 182.000 3142.635 313 + 183.000 4881.581 487 + 184.000 1462.769 145 + 185.000 2734.616 272 + 186.000 437.626 42 + 187.000 2966.061 295 + 189.000 126.474 11 + 190.000 154.545 14 + 191.000 591.382 58 + 192.000 40.852 3 + 194.000 17.841 0 + 195.000 893.064 88 + 196.000 331.277 32 + 197.000 563.188 55 + 198.000 482.156 47 + 199.000 380.792 37 + 200.000 220.171 21 + 201.000 972.093 96 + 203.000 71.347 6 + 204.000 11.579 0 + 205.000 138.212 12 + 210.000 2317.614 230 + 211.000 4731.848 472 + 212.000 111.400 10 + 213.000 1583.634 157 + 214.000 673.811 66 + 215.000 138.108 12 + 216.000 87.730 7 + 217.000 51.586 4 + 219.000 28.138 1 + 222.000 66.776 5 + 223.000 333.957 32 + 224.000 37.779 2 + 225.000 75.556 6 + 226.000 225.273 21 + 227.000 6236.435 622 + 228.000 67.919 5 + 229.000 451.190 44 + 237.000 44.059 3 + 238.000 672.860 66 + 239.000 3270.978 326 + 240.000 511.310 50 + 241.000 59.530 4 + 242.000 94.127 8 + 243.000 250.246 24 + 253.000 28.877 1 + 255.000 2877.619 286 + 256.000 168.221 15 + 257.000 69.067 5 + 265.000 32.135 2 + 266.000 168.181 15 + 267.000 1454.835 144 + 268.000 410.190 40 + 269.000 137.776 12 + 283.000 13.529 0 + 284.000 86.863 7 + 285.000 704.769 69 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004701.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004701.txt new file mode 100644 index 0000000..e5787de --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004701.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-IPB_Halle-PB004701 +RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:23 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Coumarin +CH$NAME: chromen-2-one +CH$COMPOUND_CLASS: Natural Product; Coumarins +CH$FORMULA: C9H6O2 +CH$EXACT_MASS: 146.03678 +CH$SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 +CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:323 +CH$LINK: COMPTOX DTXSID7020348 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 23 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0f6x-9500000000-da852779b618f093b767 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 41.000 28.317 1 + 42.000 105.106 9 + 43.000 16.118 0 + 44.000 20.610 1 + 45.000 86.296 7 + 51.000 21.613 1 + 55.000 31.778 2 + 56.000 37.458 2 + 57.000 97.517 8 + 60.000 228.276 21 + 61.000 12.728 0 + 63.000 39.228 2 + 65.000 1261.248 125 + 69.000 71.009 6 + 70.000 64.404 5 + 73.000 48.850 3 + 75.000 18.470 0 + 77.000 2611.513 260 + 79.000 21.151 1 + 83.000 76.866 6 + 84.000 175.146 16 + 85.000 21.139 1 + 87.000 17.784 0 + 88.000 14.713 0 + 91.000 10000.000 999 + 92.000 36.259 2 + 93.000 13.571 0 + 98.000 12.192 0 + 101.000 14.281 0 + 102.000 272.939 26 + 103.000 5428.623 541 + 105.000 69.048 5 + 106.000 283.292 27 + 109.000 24.686 1 + 110.000 31.052 2 + 111.000 171.175 16 + 115.000 18.958 0 + 117.000 15.028 0 + 119.000 84.746 7 + 124.000 21.432 1 + 128.000 20.127 1 + 129.000 26.687 1 + 130.000 16.093 0 + 132.000 21.096 1 + 144.000 11.308 0 + 147.000 1940.803 193 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004702.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004702.txt new file mode 100644 index 0000000..67f8b49 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004702.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-IPB_Halle-PB004702 +RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Coumarin +CH$NAME: chromen-2-one +CH$COMPOUND_CLASS: Natural Product; Coumarins +CH$FORMULA: C9H6O2 +CH$EXACT_MASS: 146.03678 +CH$SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 +CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:323 +CH$LINK: COMPTOX DTXSID7020348 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9300000000-c29bd55b8ca9510aec2f +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 41.000 73.815 6 + 42.000 81.100 7 + 43.000 37.384 2 + 44.000 40.849 3 + 45.000 92.623 8 + 51.000 50.059 4 + 55.000 62.397 5 + 57.000 89.115 7 + 60.000 238.688 22 + 61.000 12.505 0 + 63.000 72.845 6 + 64.000 11.374 0 + 65.000 1530.390 152 + 67.000 22.809 1 + 68.000 13.185 0 + 69.000 72.497 6 + 70.000 45.449 3 + 71.000 34.097 2 + 74.000 23.086 1 + 75.000 51.316 4 + 77.000 2679.387 266 + 79.000 29.330 1 + 81.000 36.543 2 + 84.000 133.210 12 + 88.000 57.212 4 + 91.000 10000.000 999 + 92.000 16.605 0 + 93.000 15.542 0 + 101.000 29.232 1 + 102.000 187.975 17 + 103.000 4422.035 441 + 106.000 235.394 22 + 110.000 28.708 1 + 111.000 146.629 13 + 115.000 19.955 0 + 116.000 66.097 5 + 119.000 111.137 10 + 124.000 25.449 1 + 127.000 11.591 0 + 128.000 29.256 1 + 129.000 41.090 3 + 147.000 808.223 79 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004703.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004703.txt new file mode 100644 index 0000000..47ff84d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004703.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-IPB_Halle-PB004703 +RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:28 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 3881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Coumarin +CH$NAME: chromen-2-one +CH$COMPOUND_CLASS: Natural Product; Coumarins +CH$FORMULA: C9H6O2 +CH$EXACT_MASS: 146.03678 +CH$SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 +CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H +CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:323 +CH$LINK: COMPTOX DTXSID7020348 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 28 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-9100000000-161d49edf4310e8a785c +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 39.000 24.080 1 + 40.000 16.007 0 + 41.000 45.619 3 + 42.000 71.283 6 + 43.000 50.045 4 + 44.000 60.255 5 + 45.000 75.501 6 + 47.000 18.095 0 + 51.000 70.354 6 + 55.000 45.757 3 + 56.000 40.060 3 + 57.000 109.192 9 + 60.000 110.865 10 + 61.000 25.841 1 + 63.000 115.842 10 + 64.000 22.591 1 + 65.000 2892.676 288 + 67.000 56.015 4 + 69.000 63.159 5 + 75.000 18.186 0 + 77.000 2828.937 281 + 82.000 12.696 0 + 84.000 144.521 13 + 85.000 19.103 0 + 91.000 10000.000 999 + 97.000 22.697 1 + 101.000 51.298 4 + 102.000 115.793 10 + 103.000 1735.203 172 + 106.000 80.813 7 + 107.000 12.484 0 + 109.000 15.024 0 + 111.000 51.745 4 + 117.000 13.066 0 + 119.000 52.044 4 + 129.000 30.165 2 + 132.000 41.595 3 + 147.000 231.583 22 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004921.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004921.txt new file mode 100644 index 0000000..078c442 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004921.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB004921 +RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcones +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004j-0970000000-179d5086107c87523593 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 179.000 10000.000 999 + 235.000 139.643 12 + 257.000 143.245 13 + 299.000 8427.756 841 + 355.000 924.647 91 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004922.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004922.txt new file mode 100644 index 0000000..ea42e39 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004922.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB004922 +RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcones +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0910000000-2dea6c7222209825ac37 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 151.000 25.923 1 + 179.000 10000.000 999 + 197.000 11.395 0 + 235.000 35.186 2 + 257.000 179.211 16 + 299.000 1114.878 110 + 355.000 17.263 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004923.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004923.txt new file mode 100644 index 0000000..03a623b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004923.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB004923 +RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcones +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-4e1106c364aad0846401 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 95.000 10.263 0 + 113.000 38.713 2 + 121.000 25.673 1 + 123.000 18.551 0 + 151.000 104.119 9 + 161.000 17.381 0 + 179.000 10000.000 999 + 257.000 151.156 14 + 299.000 82.720 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004941.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004941.txt new file mode 100644 index 0000000..518ec4c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004941.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PB004941 +RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:15 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4121 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcones +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0udi-0029000000-5292b3ba1142d29c7386 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 119.000 524.912 51 + 131.000 11.127 0 + 145.000 16.928 0 + 165.000 21.230 1 + 173.000 12.592 0 + 175.000 20.082 1 + 189.000 37.306 2 + 190.000 21.136 1 + 218.000 72.753 6 + 233.000 2227.395 221 + 247.000 48.829 3 + 283.000 25.076 1 + 295.000 61.107 5 + 309.000 19.701 0 + 310.000 11.291 0 + 311.000 11.621 0 + 321.000 12.995 0 + 338.000 18.063 0 + 353.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004942.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004942.txt new file mode 100644 index 0000000..87f5646 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004942.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-IPB_Halle-PB004942 +RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:20 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4121 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcones +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0ue9-0497000000-dec7e1db8ee3c405c5da +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 119.000 4395.350 438 + 121.000 12.203 0 + 125.000 16.307 0 + 133.000 98.614 8 + 134.000 20.686 1 + 138.000 16.993 0 + 145.000 170.129 16 + 148.000 15.380 0 + 149.000 17.131 0 + 150.000 40.842 3 + 157.000 33.663 2 + 159.000 83.963 7 + 161.000 17.828 0 + 162.000 25.454 1 + 163.000 79.208 6 + 165.000 353.566 34 + 171.000 12.077 0 + 172.000 12.291 0 + 173.000 90.180 8 + 174.000 31.946 2 + 175.000 225.343 21 + 176.000 11.705 0 + 177.000 34.793 2 + 185.000 18.098 0 + 189.000 518.760 50 + 190.000 143.564 13 + 192.000 39.269 2 + 195.000 11.183 0 + 200.000 13.248 0 + 201.000 82.640 7 + 203.000 108.025 9 + 204.000 49.670 3 + 205.000 66.714 5 + 207.000 53.319 4 + 218.000 758.735 74 + 219.000 36.383 2 + 224.000 11.436 0 + 231.000 18.043 0 + 232.000 58.870 4 + 233.000 9120.136 911 + 241.000 13.514 0 + 244.000 17.858 0 + 247.000 299.543 28 + 251.000 17.628 0 + 268.000 29.437 1 + 269.000 11.788 0 + 270.000 75.840 6 + 277.000 78.160 6 + 281.000 25.887 1 + 283.000 224.240 21 + 293.000 38.638 2 + 294.000 24.935 1 + 295.000 769.928 75 + 298.000 20.783 1 + 309.000 128.893 11 + 310.000 33.569 2 + 311.000 54.583 4 + 323.000 50.440 4 + 325.000 15.862 0 + 335.000 16.549 0 + 338.000 136.281 12 + 353.000 10000.000 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004943.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004943.txt new file mode 100644 index 0000000..4bc930c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004943.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-IPB_Halle-PB004943 +RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:25 eV; [M-H]- +DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04) +AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4121 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product; Chalcones +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: TSQ QUANTUM AM +AC$INSTRUMENT_TYPE: LC-ESI-QQ +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0159-0981000000-c78fd55b14d98033f180 +PK$NUM_PEAK: 98 +PK$PEAK: m/z int. rel.int. + 97.000 31.306 2 + 98.000 13.363 0 + 119.000 10000.000 999 + 120.000 19.459 0 + 121.000 56.644 4 + 129.000 30.017 2 + 131.000 56.131 4 + 132.000 18.298 0 + 133.000 443.989 43 + 134.000 23.198 1 + 135.000 29.653 1 + 137.000 32.729 2 + 138.000 89.025 7 + 139.000 13.157 0 + 145.000 363.674 35 + 146.000 50.122 4 + 147.000 18.014 0 + 148.000 68.443 5 + 149.000 19.024 0 + 150.000 184.015 17 + 151.000 39.258 2 + 157.000 143.500 13 + 159.000 377.932 36 + 160.000 38.864 2 + 161.000 188.176 17 + 162.000 104.069 9 + 163.000 946.610 93 + 164.000 61.029 5 + 165.000 1308.779 129 + 169.000 18.286 0 + 171.000 23.563 1 + 173.000 304.030 29 + 174.000 194.612 18 + 175.000 1806.956 179 + 176.000 176.764 16 + 177.000 158.873 14 + 182.000 15.947 0 + 185.000 17.283 0 + 187.000 49.927 3 + 189.000 2129.608 211 + 190.000 1052.261 104 + 191.000 105.517 9 + 192.000 140.071 13 + 197.000 31.997 2 + 199.000 65.294 5 + 200.000 38.563 2 + 201.000 142.073 13 + 203.000 758.755 74 + 204.000 285.596 27 + 205.000 201.037 19 + 207.000 172.498 16 + 208.000 36.215 2 + 209.000 63.618 5 + 211.000 35.379 2 + 213.000 49.776 3 + 217.000 128.500 11 + 218.000 2517.148 250 + 219.000 110.338 10 + 223.000 10.076 0 + 225.000 10.426 0 + 231.000 104.601 9 + 232.000 258.759 24 + 233.000 9116.499 910 + 238.000 13.534 0 + 239.000 30.226 2 + 241.000 112.711 10 + 242.000 59.225 4 + 247.000 585.542 57 + 251.000 166.594 15 + 253.000 108.140 9 + 254.000 14.762 0 + 255.000 61.624 5 + 257.000 17.080 0 + 259.000 21.571 1 + 265.000 27.433 1 + 266.000 15.664 0 + 267.000 64.724 5 + 268.000 19.398 0 + 269.000 69.044 5 + 270.000 229.327 21 + 277.000 209.463 19 + 281.000 40.799 3 + 282.000 29.677 1 + 283.000 675.985 66 + 291.000 11.914 0 + 293.000 96.099 8 + 295.000 2406.269 239 + 296.000 109.743 9 + 297.000 10.492 0 + 309.000 81.209 7 + 310.000 175.330 16 + 311.000 321.641 31 + 321.000 22.428 1 + 323.000 216.353 20 + 325.000 62.525 5 + 337.000 36.949 2 + 338.000 38.599 2 + 353.000 2059.917 204 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005501.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005501.txt new file mode 100644 index 0000000..cf4cd52 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005501.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-IPB_Halle-PB005501 +RECORD_TITLE: Aloin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.11, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aloin +CH$NAME: 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one +CH$COMPOUND_CLASS: Natural Product; Anthron +CH$FORMULA: C21H22O9 +CH$EXACT_MASS: 418.12638 +CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O +CH$IUPAC: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 +CH$LINK: INCHIKEY AFHJQYHRLPMKHU-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:313325 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-b2c1e88e2f0e1c173d2b +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 168.045 10.010 0 + 211.074 1111.111 110 + 212.078 120.120 11 + 213.078 10.010 0 + 215.173 10.010 0 + 221.058 20.020 1 + 224.124 10.010 0 + 227.698 10.010 0 + 228.072 10.010 0 + 238.822 10.010 0 + 238.855 20.020 1 + 239.069 10000.000 999 + 239.188 20.020 1 + 239.394 10.010 0 + 240.072 1421.421 141 + 241.074 30.030 2 + 255.062 80.080 7 + 256.069 60.060 5 + 257.079 2752.753 274 + 258.082 300.300 29 + 262.458 10.010 0 + 262.533 10.010 0 + 263.073 40.040 3 + 265.090 10.010 0 + 269.082 40.040 3 + 277.084 10.010 0 + 281.080 70.070 6 + 285.076 30.030 2 + 293.079 20.020 1 + 297.068 20.020 1 + 305.075 30.030 2 + 307.072 10.010 0 + 312.080 10.010 0 + 350.890 20.020 1 + 354.104 10.010 0 + 365.104 60.060 5 + 382.102 10.010 0 + 383.113 260.260 25 + 384.117 30.030 2 + 401.123 340.340 33 + 402.124 110.110 10 + 418.129 10.010 0 + 419.132 670.671 66 + 420.141 100.100 9 + 621.579 10.010 0 + 706.565 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005541.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005541.txt new file mode 100644 index 0000000..fce935b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005541.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB005541 +RECORD_TITLE: Chlorogenic Acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.11, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1901 +COMMENT: CONFIDENCE confident structure +CH$NAME: Chlorogenic Acid +CH$NAME: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; Cinnamates +CH$FORMULA: C16H18O9 +CH$EXACT_MASS: 354.09508 +CH$SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +CH$LINK: CHEBI 16112 +CH$LINK: CHEMBL CHEMBL284616 +CH$LINK: CHEMSPIDER 1405788 +CH$LINK: INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N +CH$LINK: PUBCHEM CID:1794427 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-8b9084df0e617fe4e5d6 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 135.043 90.180 8 + 145.026 170.341 16 + 146.032 10.020 0 + 162.032 10.020 0 + 162.944 10.020 0 + 163.037 10000.000 999 + 163.250 10.020 0 + 164.041 751.503 74 + 165.042 20.040 1 + 181.047 60.120 5 + 337.086 190.381 18 + 338.092 20.040 1 + 355.098 160.321 15 + 356.101 20.040 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005702.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005702.txt new file mode 100644 index 0000000..4f88fe2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005702.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB005702 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-f944cca39630d68ec835 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 239.992 10.010 0 + 244.932 20.020 1 + 258.041 10.010 0 + 286.831 10.010 0 + 286.918 10.010 0 + 287.050 10000.000 999 + 287.321 10.010 0 + 287.392 10.010 0 + 288.053 1171.171 116 + 289.056 60.060 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005703.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005703.txt new file mode 100644 index 0000000..15b75ed --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005703.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB005703 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-940cf7849b98a1a9dcf6 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 153.019 10.010 0 + 213.051 30.030 2 + 231.060 30.030 2 + 241.046 30.030 2 + 244.933 10.010 0 + 258.049 60.060 5 + 259.055 20.020 1 + 269.044 10.010 0 + 287.050 10000.000 999 + 287.428 10.010 0 + 288.054 1191.191 118 + 289.056 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005704.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005704.txt new file mode 100644 index 0000000..4d398ee --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005704.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-IPB_Halle-PB005704 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-bae5a8f4a371f8f2ad02 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 121.027 40.040 3 + 133.027 10.010 0 + 137.022 30.030 2 + 147.043 20.020 1 + 153.016 190.190 18 + 154.018 10.010 0 + 157.063 10.010 0 + 165.017 110.110 10 + 171.039 10.010 0 + 183.027 50.050 4 + 185.058 20.020 1 + 197.057 10.010 0 + 203.067 10.010 0 + 213.053 200.200 19 + 214.056 30.030 2 + 229.049 20.020 1 + 231.062 160.160 15 + 232.069 10.010 0 + 241.045 190.190 18 + 242.052 20.020 1 + 243.061 10.010 0 + 245.042 20.020 1 + 258.048 270.270 26 + 259.055 150.150 14 + 260.059 10.010 0 + 263.051 10.010 0 + 269.041 50.050 4 + 270.048 10.010 0 + 286.036 10.010 0 + 286.806 10.010 0 + 286.911 10.010 0 + 287.051 10000.000 999 + 287.233 10.010 0 + 287.424 10.010 0 + 288.053 1211.211 120 + 289.056 60.060 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005705.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005705.txt new file mode 100644 index 0000000..0841dc2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005705.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-IPB_Halle-PB005705 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0290000000-9d940e3fc827408f9272 +PK$NUM_PEAK: 77 +PK$PEAK: m/z int. rel.int. + 121.026 210.210 20 + 129.071 20.020 1 + 133.026 60.060 5 + 135.041 50.050 4 + 137.021 200.200 19 + 138.025 10.010 0 + 139.051 20.020 1 + 141.066 10.010 0 + 145.062 90.090 8 + 147.042 210.210 20 + 148.049 10.010 0 + 149.023 10.010 0 + 153.016 1421.421 141 + 154.023 70.070 6 + 157.062 220.220 21 + 158.068 10.010 0 + 161.058 60.060 5 + 165.017 510.510 50 + 166.021 60.060 5 + 167.047 10.010 0 + 168.053 10.010 0 + 169.067 10.010 0 + 171.042 70.070 6 + 175.040 10.010 0 + 175.074 10.010 0 + 183.026 210.210 20 + 184.037 10.010 0 + 185.056 250.250 24 + 186.062 10.010 0 + 188.045 10.010 0 + 189.050 40.040 3 + 191.029 10.010 0 + 194.015 20.020 1 + 195.039 10.010 0 + 197.055 50.050 4 + 199.036 20.020 1 + 201.053 20.020 1 + 203.038 10.010 0 + 203.070 70.070 6 + 212.045 40.040 3 + 213.051 1101.101 109 + 213.127 10.010 0 + 214.055 90.090 8 + 215.063 10.010 0 + 216.039 70.070 6 + 217.047 50.050 4 + 218.056 10.010 0 + 219.063 20.020 1 + 223.038 30.030 2 + 224.043 10.010 0 + 229.044 210.210 20 + 230.052 50.050 4 + 231.061 570.571 56 + 232.061 30.030 2 + 234.947 20.020 1 + 240.036 20.020 1 + 241.045 660.661 65 + 242.050 110.110 10 + 243.062 90.090 8 + 244.069 10.010 0 + 245.040 30.030 2 + 246.046 10.010 0 + 257.040 40.040 3 + 258.048 1121.121 111 + 258.154 10.010 0 + 259.055 530.530 52 + 260.057 50.050 4 + 263.051 20.020 1 + 269.039 220.220 21 + 270.043 20.020 1 + 285.032 20.020 1 + 286.039 20.020 1 + 287.050 10000.000 999 + 287.214 10.010 0 + 287.590 10.010 0 + 288.053 1231.231 122 + 289.057 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005706.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005706.txt new file mode 100644 index 0000000..91cd238 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005706.txt @@ -0,0 +1,247 @@ +ACCESSION: MSBNK-IPB_Halle-PB005706 +RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2141 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kaempferol +CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04774 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0f79-0690000000-4ea7ac373b7544205bba +PK$NUM_PEAK: 219 +PK$PEAK: m/z int. rel.int. + 107.053 50.050 4 + 115.055 70.070 6 + 115.075 10.010 0 + 117.028 30.030 2 + 117.069 40.040 3 + 117.085 10.010 0 + 118.037 10.010 0 + 119.046 110.110 10 + 121.027 1271.271 126 + 121.071 10.010 0 + 122.031 80.080 7 + 123.036 20.020 1 + 124.014 30.030 2 + 125.016 10.010 0 + 127.049 180.180 17 + 128.060 360.360 35 + 129.036 30.030 2 + 129.066 340.340 33 + 130.039 20.020 1 + 130.081 10.010 0 + 131.048 90.090 8 + 132.076 20.020 1 + 133.027 250.250 24 + 134.031 70.070 6 + 135.043 100.100 9 + 135.065 20.020 1 + 135.084 10.010 0 + 136.011 40.040 3 + 136.040 20.020 1 + 137.022 840.841 83 + 137.039 20.020 1 + 138.025 160.160 15 + 139.052 250.250 24 + 140.057 10.010 0 + 141.069 180.180 17 + 142.036 20.020 1 + 142.073 50.050 4 + 143.045 20.020 1 + 143.567 10.010 0 + 144.049 60.060 5 + 145.024 40.040 3 + 145.063 550.551 54 + 145.171 20.020 1 + 145.631 10.010 0 + 146.034 30.030 2 + 146.063 10.010 0 + 146.623 10.010 0 + 147.042 970.971 96 + 148.045 70.070 6 + 149.021 60.060 5 + 153.017 9009.009 899 + 153.109 10.010 0 + 154.019 460.460 45 + 154.064 10.010 0 + 155.027 10.010 0 + 155.045 70.070 6 + 155.083 10.010 0 + 156.052 50.050 4 + 156.071 10.010 0 + 157.063 1951.952 194 + 157.550 10.010 0 + 158.065 190.190 18 + 159.074 10.010 0 + 160.050 60.060 5 + 161.057 590.591 58 + 162.018 10.010 0 + 162.057 10.010 0 + 162.398 10.010 0 + 163.034 60.060 5 + 165.017 1861.862 185 + 165.117 10.010 0 + 166.019 160.160 15 + 167.022 20.020 1 + 167.047 50.050 4 + 168.052 100.100 9 + 169.068 40.040 3 + 170.067 30.030 2 + 171.041 610.611 60 + 171.263 10.010 0 + 172.041 40.040 3 + 173.016 10.010 0 + 173.061 40.040 3 + 174.023 20.020 1 + 175.038 80.080 7 + 175.077 60.060 5 + 175.146 10.010 0 + 176.032 20.020 1 + 177.012 10.010 0 + 177.049 30.030 2 + 179.025 40.040 3 + 179.045 10.010 0 + 181.008 70.070 6 + 181.091 10.010 0 + 183.030 540.540 53 + 183.184 10.010 0 + 184.009 10.010 0 + 184.045 200.200 19 + 184.997 10.010 0 + 185.056 920.921 91 + 186.055 180.180 17 + 187.064 30.030 2 + 188.038 10.010 0 + 189.049 110.110 10 + 191.027 20.020 1 + 193.015 50.050 4 + 194.869 10.010 0 + 195.037 80.080 7 + 195.356 20.020 1 + 196.052 10.010 0 + 197.053 120.120 11 + 198.063 20.020 1 + 198.925 30.030 2 + 199.037 40.040 3 + 199.096 10.010 0 + 200.046 10.010 0 + 201.051 70.070 6 + 201.094 10.010 0 + 202.058 110.110 10 + 203.028 30.030 2 + 203.067 310.310 30 + 204.038 40.040 3 + 205.038 10.010 0 + 207.025 40.040 3 + 208.038 10.010 0 + 210.877 10.010 0 + 212.042 310.310 30 + 213.051 4854.855 484 + 213.197 10.010 0 + 214.057 630.631 62 + 215.028 30.030 2 + 215.062 40.040 3 + 216.038 670.671 66 + 217.043 190.190 18 + 217.079 10.010 0 + 218.022 60.060 5 + 218.052 50.050 4 + 219.037 20.020 1 + 219.060 70.070 6 + 219.121 10.010 0 + 220.021 20.020 1 + 221.050 10.010 0 + 223.029 60.060 5 + 224.043 90.090 8 + 225.054 60.060 5 + 226.011 10.010 0 + 227.464 10.010 0 + 229.047 1681.682 167 + 230.052 330.330 32 + 230.997 20.020 1 + 231.061 1421.421 141 + 231.158 10.010 0 + 232.029 50.050 4 + 232.063 40.040 3 + 232.087 20.020 1 + 234.945 110.110 10 + 235.055 50.050 4 + 236.945 40.040 3 + 240.040 140.140 13 + 241.045 1711.712 170 + 241.117 10.010 0 + 241.989 10.010 0 + 242.052 410.410 40 + 242.146 30.030 2 + 243.063 190.190 18 + 244.036 80.080 7 + 244.920 10.010 0 + 245.041 220.220 21 + 245.120 10.010 0 + 251.032 20.020 1 + 252.035 60.060 5 + 253.044 10.010 0 + 253.931 30.030 2 + 256.050 10.010 0 + 257.040 360.360 35 + 257.135 20.020 1 + 258.048 3693.694 368 + 258.172 30.030 2 + 258.202 20.020 1 + 258.880 10.010 0 + 259.055 1331.331 132 + 259.155 20.020 1 + 260.059 120.120 11 + 261.871 20.020 1 + 263.048 50.050 4 + 263.897 10.010 0 + 263.928 20.020 1 + 264.057 10.010 0 + 269.040 640.641 63 + 269.117 20.020 1 + 269.144 10.010 0 + 270.014 10.010 0 + 270.046 110.110 10 + 271.043 10.010 0 + 272.037 30.030 2 + 272.065 10.010 0 + 285.034 260.260 25 + 286.042 250.250 24 + 286.115 10.010 0 + 287.050 10000.000 999 + 287.142 80.080 7 + 287.177 20.020 1 + 287.988 10.010 0 + 288.053 1461.461 145 + 289.075 20.020 1 + 302.014 10.010 0 + 307.009 10.010 0 + 323.055 10.010 0 + 340.086 10.010 0 + 352.036 10.010 0 + 358.695 10.010 0 + 361.007 10.010 0 + 364.186 10.010 0 + 385.913 10.010 0 + 488.372 10.010 0 + 503.868 10.010 0 + 511.638 10.010 0 + 515.157 10.010 0 + 534.485 10.010 0 + 620.324 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005707.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005707.txt new file mode 100644 index 0000000..de39f73 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005707.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB005707 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Phytoestrogens +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-044c1c4eb448c746bb3c +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 229.082 20.020 1 + 242.054 10.010 0 + 253.044 20.020 1 + 269.040 10.010 0 + 270.048 60.060 5 + 285.071 10000.000 999 + 286.074 1171.171 116 + 287.077 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005708.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005708.txt new file mode 100644 index 0000000..3dca0ff --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005708.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB005708 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Phytoestrogens +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-58e07837f69d383b057c +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 123.043 10.020 0 + 149.022 20.040 1 + 152.008 30.060 2 + 153.017 10.020 0 + 170.019 10.020 0 + 213.051 20.040 1 + 229.083 180.361 17 + 230.086 10.020 0 + 241.047 10.020 0 + 242.054 70.140 6 + 252.038 20.040 1 + 253.046 140.281 13 + 254.049 10.020 0 + 257.076 40.080 3 + 269.040 80.160 7 + 270.048 390.782 38 + 271.051 30.060 2 + 285.071 10000.000 999 + 285.342 10.020 0 + 285.434 10.020 0 + 286.075 1192.385 118 + 287.077 40.080 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005709.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005709.txt new file mode 100644 index 0000000..707ef94 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005709.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-IPB_Halle-PB005709 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Phytoestrogens +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-9f9ee2eeb98251688f25 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 123.042 70.070 6 + 124.015 20.020 1 + 133.063 20.020 1 + 149.021 140.140 13 + 150.025 10.010 0 + 152.008 300.300 29 + 153.015 100.100 9 + 158.034 20.020 1 + 163.037 10.010 0 + 170.018 100.100 9 + 179.032 60.060 5 + 187.075 10.010 0 + 197.057 30.030 2 + 198.064 10.010 0 + 201.053 20.020 1 + 211.071 20.020 1 + 213.051 230.230 22 + 214.058 70.070 6 + 215.065 10.010 0 + 216.040 10.010 0 + 224.043 10.010 0 + 225.050 40.040 3 + 226.060 10.010 0 + 227.064 10.010 0 + 229.082 1001.001 99 + 230.086 100.100 9 + 239.065 10.010 0 + 241.046 110.110 10 + 242.053 720.721 71 + 243.057 100.100 9 + 252.037 160.160 15 + 253.045 880.881 87 + 254.048 120.120 11 + 255.060 40.040 3 + 257.076 90.090 8 + 261.071 10.010 0 + 267.059 10.010 0 + 269.040 680.681 67 + 270.047 2062.062 205 + 271.051 230.230 22 + 284.831 10.010 0 + 284.894 10.010 0 + 285.071 10000.000 999 + 285.391 10.010 0 + 285.602 10.010 0 + 286.074 1161.161 115 + 287.077 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005710.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005710.txt new file mode 100644 index 0000000..4d41323 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005710.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-IPB_Halle-PB005710 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Phytoestrogens +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0fe3-0190000000-c5e36abf786412e0c524 +PK$NUM_PEAK: 116 +PK$PEAK: m/z int. rel.int. + 118.040 160.160 15 + 119.043 20.020 1 + 121.028 60.060 5 + 121.065 10.010 0 + 123.042 380.380 37 + 124.014 330.330 32 + 125.016 10.010 0 + 128.061 20.020 1 + 130.040 20.020 1 + 131.047 40.040 3 + 132.054 30.030 2 + 133.063 240.240 23 + 134.067 10.010 0 + 135.042 40.040 3 + 137.021 10.010 0 + 139.038 60.060 5 + 140.053 10.010 0 + 141.067 50.050 4 + 144.052 40.040 3 + 145.028 10.010 0 + 145.062 60.060 5 + 146.069 30.030 2 + 147.041 20.020 1 + 149.021 710.711 70 + 150.027 60.060 5 + 151.039 10.010 0 + 152.009 1891.892 188 + 153.016 960.961 95 + 154.018 50.050 4 + 155.046 10.010 0 + 157.060 20.020 1 + 158.035 610.611 60 + 159.040 70.070 6 + 159.075 30.030 2 + 160.051 10.010 0 + 161.059 20.020 1 + 161.093 50.050 4 + 163.038 60.060 5 + 165.067 10.010 0 + 167.031 30.030 2 + 168.055 100.100 9 + 169.062 120.120 11 + 170.019 600.601 59 + 171.031 30.030 2 + 172.048 40.040 3 + 173.059 80.080 7 + 176.042 10.010 0 + 177.049 10.010 0 + 179.031 260.260 25 + 180.037 20.020 1 + 181.064 20.020 1 + 183.048 20.020 1 + 183.073 70.070 6 + 184.052 30.030 2 + 185.057 90.090 8 + 186.063 160.160 15 + 187.072 50.050 4 + 191.031 10.010 0 + 192.039 10.010 0 + 196.048 100.100 9 + 197.057 590.591 58 + 198.063 100.100 9 + 199.069 40.040 3 + 200.043 90.090 8 + 201.052 150.150 14 + 202.060 10.010 0 + 210.032 30.030 2 + 211.038 40.040 3 + 211.070 150.150 14 + 212.046 70.070 6 + 213.052 3953.954 394 + 214.057 1061.061 105 + 215.064 130.130 12 + 216.038 200.200 19 + 217.043 20.020 1 + 217.073 10.010 0 + 224.043 160.160 15 + 225.051 520.520 51 + 226.058 300.300 29 + 227.056 90.090 8 + 228.041 50.050 4 + 229.082 3963.964 395 + 230.086 430.430 42 + 231.087 10.010 0 + 235.039 10.010 0 + 239.065 80.080 7 + 240.070 20.020 1 + 241.046 1661.662 165 + 241.787 10.010 0 + 242.053 7477.477 746 + 242.171 10.010 0 + 243.057 820.821 81 + 244.062 20.020 1 + 252.037 770.771 76 + 252.109 10.010 0 + 253.046 4854.855 484 + 254.049 580.581 57 + 255.057 140.140 13 + 256.058 30.030 2 + 257.077 190.190 18 + 258.080 20.020 1 + 261.067 20.020 1 + 267.059 80.080 7 + 268.733 10.010 0 + 269.040 5275.275 526 + 269.891 10.010 0 + 270.048 7757.758 774 + 271.051 860.861 85 + 272.051 20.020 1 + 274.045 70.070 6 + 284.796 10.010 0 + 284.969 10.010 0 + 285.071 10000.000 999 + 286.075 1331.331 132 + 286.196 10.010 0 + 287.072 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005711.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005711.txt new file mode 100644 index 0000000..9bab5b1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005711.txt @@ -0,0 +1,153 @@ +ACCESSION: MSBNK-IPB_Halle-PB005711 +RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2161 +COMMENT: CONFIDENCE confident structure +CH$NAME: Biochanin A +CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product; Phytoestrogens +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.06847 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03dl-0290000000-a8f84ce50fd8ea5a877e +PK$NUM_PEAK: 125 +PK$PEAK: m/z int. rel.int. + 115.052 60.060 5 + 116.061 10.010 0 + 118.040 210.210 20 + 119.047 30.030 2 + 121.026 70.070 6 + 121.063 30.030 2 + 123.042 210.210 20 + 124.014 550.551 54 + 125.018 20.020 1 + 126.030 10.010 0 + 127.053 20.020 1 + 128.060 50.050 4 + 129.066 50.050 4 + 130.039 130.130 12 + 130.081 10.010 0 + 131.047 130.130 12 + 132.053 70.070 6 + 133.064 270.270 26 + 134.035 10.010 0 + 134.070 10.010 0 + 135.043 30.030 2 + 137.020 40.040 3 + 139.043 70.070 6 + 140.059 50.050 4 + 141.068 160.160 15 + 142.072 10.010 0 + 144.054 70.070 6 + 145.028 10.010 0 + 145.062 210.210 20 + 146.067 60.060 5 + 147.044 30.030 2 + 149.022 500.500 49 + 150.028 50.050 4 + 152.008 1621.622 161 + 153.016 1311.311 130 + 154.019 50.050 4 + 155.049 50.050 4 + 156.055 20.020 1 + 157.063 110.110 10 + 158.034 1221.221 121 + 159.040 160.160 15 + 160.049 40.040 3 + 161.060 60.060 5 + 161.096 20.020 1 + 163.036 50.050 4 + 165.017 10.010 0 + 165.068 20.020 1 + 167.036 30.030 2 + 168.055 370.370 36 + 169.063 230.230 22 + 170.019 450.450 44 + 171.038 150.150 14 + 171.067 10.010 0 + 172.048 110.110 10 + 173.057 90.090 8 + 174.062 10.010 0 + 175.038 10.010 0 + 176.047 30.030 2 + 177.045 10.010 0 + 179.033 160.160 15 + 180.049 20.020 1 + 181.064 40.040 3 + 183.046 50.050 4 + 183.075 70.070 6 + 184.050 110.110 10 + 185.057 440.440 43 + 186.064 430.430 42 + 187.068 90.090 8 + 188.057 20.020 1 + 192.035 10.010 0 + 195.039 20.020 1 + 196.049 170.170 16 + 197.057 1011.011 100 + 198.062 240.240 23 + 199.042 60.060 5 + 200.044 170.170 16 + 201.053 140.140 13 + 203.032 40.040 3 + 207.038 10.010 0 + 210.027 20.020 1 + 211.061 130.130 12 + 212.046 140.140 13 + 212.905 10.010 0 + 213.051 10000.000 999 + 213.260 10.010 0 + 213.402 10.010 0 + 214.057 2202.202 219 + 214.127 10.010 0 + 215.062 210.210 20 + 216.038 520.520 51 + 217.044 60.060 5 + 224.043 370.370 36 + 225.051 1061.061 105 + 226.058 310.310 30 + 227.036 150.150 14 + 228.037 90.090 8 + 229.082 1901.902 189 + 230.085 220.220 21 + 231.084 10.010 0 + 235.035 10.010 0 + 239.068 20.020 1 + 240.048 20.020 1 + 240.076 10.010 0 + 241.046 4354.355 434 + 242.053 7617.618 760 + 242.243 10.010 0 + 242.368 10.010 0 + 243.057 850.851 84 + 244.063 20.020 1 + 252.038 460.460 45 + 253.046 3603.604 359 + 254.048 470.470 46 + 255.056 50.050 4 + 256.033 30.030 2 + 256.069 10.010 0 + 257.074 50.050 4 + 261.068 10.010 0 + 267.065 30.030 2 + 269.040 5705.706 569 + 269.217 10.010 0 + 270.046 3303.303 329 + 271.051 390.390 38 + 274.042 60.060 5 + 285.071 1521.522 151 + 286.074 210.210 20 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005712.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005712.txt new file mode 100644 index 0000000..b28777f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005712.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB005712 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090000000-2c1c9cb6dfc7a092d3a8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 215.066 30.030 2 + 243.061 40.040 3 + 253.045 10.010 0 + 270.848 10.010 0 + 271.055 10000.000 999 + 272.058 1271.271 126 + 273.061 90.090 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005713.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005713.txt new file mode 100644 index 0000000..96049bb --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005713.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB005713 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090000000-125841d51722dcc61cba +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 145.026 10.020 0 + 149.021 20.040 1 + 153.016 60.120 5 + 197.056 10.020 0 + 215.067 240.481 23 + 216.070 20.040 1 + 225.053 10.020 0 + 243.061 270.541 26 + 244.065 40.080 3 + 253.045 110.220 10 + 254.048 10.020 0 + 271.055 10000.000 999 + 271.331 10.020 0 + 272.059 1322.645 131 + 273.060 80.160 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005714.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005714.txt new file mode 100644 index 0000000..0a673a3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005714.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-IPB_Halle-PB005714 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090000000-124c837f947147cccd5c +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 119.047 10.010 0 + 121.028 10.010 0 + 131.048 10.010 0 + 141.068 20.020 1 + 145.027 110.110 10 + 147.043 10.010 0 + 147.077 10.010 0 + 149.021 160.160 15 + 150.027 20.020 1 + 153.016 570.571 56 + 154.019 20.020 1 + 159.042 70.070 6 + 165.016 60.060 5 + 169.063 60.060 5 + 173.058 20.020 1 + 175.073 10.010 0 + 183.032 10.010 0 + 187.068 50.050 4 + 197.058 120.120 11 + 200.045 10.010 0 + 201.052 20.020 1 + 211.035 10.010 0 + 213.052 30.030 2 + 215.067 1341.341 133 + 216.070 160.160 15 + 225.052 130.130 12 + 226.058 30.030 2 + 227.065 40.040 3 + 228.045 20.020 1 + 229.046 20.020 1 + 242.051 30.030 2 + 243.062 1381.381 137 + 244.066 160.160 15 + 247.055 10.010 0 + 253.046 660.661 65 + 254.049 90.090 8 + 271.056 10000.000 999 + 271.352 10.010 0 + 272.060 1321.321 131 + 273.062 80.080 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005715.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005715.txt new file mode 100644 index 0000000..cc7eaaf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005715.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-IPB_Halle-PB005715 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0g4i-0390000000-32e5ad3ba5c1dab47e34 +PK$NUM_PEAK: 104 +PK$PEAK: m/z int. rel.int. + 115.052 60.060 5 + 117.068 20.020 1 + 119.047 90.090 8 + 121.027 100.100 9 + 127.051 20.020 1 + 128.060 70.070 6 + 129.068 50.050 4 + 131.047 240.240 23 + 131.084 20.020 1 + 132.052 10.010 0 + 133.026 40.040 3 + 133.063 20.020 1 + 134.032 10.010 0 + 135.041 80.080 7 + 136.045 10.010 0 + 137.022 70.070 6 + 141.068 500.500 49 + 142.072 40.040 3 + 144.055 60.060 5 + 145.028 520.520 51 + 146.031 20.020 1 + 147.042 160.160 15 + 147.078 70.070 6 + 148.081 10.010 0 + 149.021 1001.001 99 + 150.028 140.140 13 + 151.049 20.020 1 + 152.061 60.060 5 + 153.016 3503.503 349 + 154.019 210.210 20 + 155.046 70.070 6 + 157.064 70.070 6 + 159.042 500.500 49 + 160.046 40.040 3 + 161.054 10.010 0 + 163.040 30.030 2 + 165.016 320.320 31 + 166.019 10.010 0 + 168.055 20.020 1 + 169.062 1001.001 99 + 170.065 100.100 9 + 171.034 20.020 1 + 173.056 190.190 18 + 174.065 10.010 0 + 175.073 120.120 11 + 176.075 10.010 0 + 177.015 10.010 0 + 177.056 10.010 0 + 178.021 30.030 2 + 179.042 20.020 1 + 181.061 80.080 7 + 183.036 190.190 18 + 184.046 50.050 4 + 185.055 120.120 11 + 186.062 20.020 1 + 187.070 430.430 42 + 188.041 10.010 0 + 188.076 40.040 3 + 191.033 60.060 5 + 196.050 10.010 0 + 197.057 1231.231 122 + 198.060 220.220 21 + 199.069 30.030 2 + 200.044 300.300 29 + 201.052 230.230 22 + 202.056 20.020 1 + 203.036 20.020 1 + 203.067 10.010 0 + 205.047 10.010 0 + 207.038 10.010 0 + 209.045 10.010 0 + 211.035 100.100 9 + 213.051 350.350 34 + 214.058 70.070 6 + 215.067 5515.516 550 + 216.070 690.691 68 + 217.063 40.040 3 + 219.064 50.050 4 + 224.041 20.020 1 + 225.052 670.671 66 + 226.058 240.240 23 + 227.066 180.180 17 + 228.039 160.160 15 + 229.046 190.190 18 + 230.049 10.010 0 + 235.034 40.040 3 + 241.045 70.070 6 + 242.054 300.300 29 + 242.817 10.010 0 + 243.061 4534.535 452 + 244.064 590.591 58 + 245.069 20.020 1 + 247.057 50.050 4 + 252.037 30.030 2 + 253.046 3053.053 304 + 253.199 10.010 0 + 254.048 460.460 45 + 255.053 20.020 1 + 269.034 10.010 0 + 271.056 10000.000 999 + 271.349 10.010 0 + 271.427 10.010 0 + 272.059 1511.512 150 + 273.062 90.090 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005721.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005721.txt new file mode 100644 index 0000000..bddf85a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005721.txt @@ -0,0 +1,194 @@ +ACCESSION: MSBNK-IPB_Halle-PB005721 +RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2181 +COMMENT: CONFIDENCE confident structure +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uxu-0970000000-2cc2b429ddf3d4dc77f4 +PK$NUM_PEAK: 166 +PK$PEAK: m/z int. rel.int. + 101.137 10.010 0 + 102.046 10.010 0 + 107.054 10.010 0 + 115.053 580.581 57 + 116.057 80.080 7 + 117.069 110.110 10 + 118.044 10.010 0 + 118.103 10.010 0 + 119.047 290.290 28 + 120.053 20.020 1 + 121.027 490.490 48 + 122.029 60.060 5 + 124.708 10.010 0 + 125.023 10.010 0 + 126.029 10.010 0 + 126.043 30.030 2 + 127.053 200.200 19 + 128.060 300.300 29 + 129.068 260.260 25 + 130.070 20.020 1 + 131.049 820.821 81 + 131.083 60.060 5 + 132.053 80.080 7 + 132.091 30.030 2 + 132.958 10.010 0 + 133.028 40.040 3 + 133.064 90.090 8 + 134.035 30.030 2 + 135.043 470.470 46 + 137.022 300.300 29 + 138.031 20.020 1 + 138.625 10.010 0 + 139.050 60.060 5 + 141.069 3113.113 310 + 141.112 10.010 0 + 141.146 20.020 1 + 142.072 390.390 38 + 143.050 40.040 3 + 144.056 400.400 39 + 145.030 900.901 89 + 145.062 260.260 25 + 146.030 40.040 3 + 146.066 70.070 6 + 147.044 560.561 55 + 147.078 100.100 9 + 147.432 10.010 0 + 148.046 60.060 5 + 149.022 1571.572 156 + 150.028 450.450 44 + 151.050 150.150 14 + 152.060 360.360 35 + 153.017 10000.000 999 + 153.238 10.010 0 + 153.689 10.010 0 + 154.019 550.551 54 + 154.077 20.020 1 + 155.047 480.480 47 + 156.053 80.080 7 + 157.062 240.240 23 + 158.175 10.010 0 + 159.045 990.991 98 + 159.073 200.200 19 + 160.048 110.110 10 + 160.078 40.040 3 + 161.053 30.030 2 + 163.036 240.240 23 + 163.053 10.010 0 + 164.041 30.030 2 + 165.017 630.631 62 + 166.019 30.030 2 + 167.033 80.080 7 + 168.054 360.360 35 + 169.062 3843.844 383 + 169.131 20.020 1 + 169.186 20.020 1 + 170.067 350.350 34 + 171.047 70.070 6 + 171.077 30.030 2 + 172.049 90.090 8 + 173.058 540.540 53 + 174.061 210.210 20 + 175.073 330.330 32 + 176.074 30.030 2 + 177.055 30.030 2 + 178.025 120.120 11 + 179.044 140.140 13 + 180.054 40.040 3 + 180.934 10.010 0 + 181.062 140.140 13 + 182.068 40.040 3 + 183.038 640.641 63 + 184.050 110.110 10 + 185.057 350.350 34 + 186.062 80.080 7 + 187.069 760.761 75 + 188.044 90.090 8 + 188.073 30.030 2 + 191.030 300.300 29 + 195.023 20.020 1 + 196.052 10.010 0 + 197.057 3943.944 393 + 198.061 770.771 76 + 199.069 90.090 8 + 200.043 1101.101 109 + 200.189 10.010 0 + 201.051 600.601 59 + 202.053 130.130 12 + 203.030 170.170 16 + 203.083 10.010 0 + 204.041 10.010 0 + 205.040 10.010 0 + 207.040 50.050 4 + 209.046 90.090 8 + 210.146 10.010 0 + 211.038 260.260 25 + 212.051 30.030 2 + 213.053 1121.121 111 + 214.056 440.440 43 + 215.067 6896.897 688 + 215.160 10.010 0 + 215.184 10.010 0 + 215.217 10.010 0 + 216.068 950.951 94 + 216.133 10.010 0 + 217.054 70.070 6 + 217.077 20.020 1 + 219.064 80.080 7 + 223.037 20.020 1 + 224.043 160.160 15 + 225.051 1081.081 107 + 226.058 700.701 69 + 227.067 250.250 24 + 227.134 10.010 0 + 227.180 10.010 0 + 228.038 560.561 55 + 229.045 380.380 37 + 230.059 20.020 1 + 231.030 10.010 0 + 235.036 140.140 13 + 236.032 20.020 1 + 241.046 350.350 34 + 242.054 830.831 82 + 243.062 4784.785 477 + 243.136 10.010 0 + 244.066 750.751 74 + 245.063 20.020 1 + 247.056 30.030 2 + 252.036 90.090 8 + 252.958 10.010 0 + 253.046 4464.464 445 + 254.048 660.661 65 + 255.054 10.010 0 + 256.041 10.010 0 + 257.995 10.010 0 + 269.042 70.070 6 + 270.044 20.020 1 + 270.973 10.010 0 + 271.056 4474.475 446 + 272.059 720.721 71 + 272.122 30.030 2 + 273.064 10.010 0 + 284.025 20.020 1 + 285.029 20.020 1 + 348.240 10.010 0 + 498.593 10.010 0 + 891.363 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005722.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005722.txt new file mode 100644 index 0000000..d749e06 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005722.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-IPB_Halle-PB005722 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2201 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090100000-a202c2b71f0ea2d7dd6b +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 129.053 30.030 2 + 147.062 10.010 0 + 153.016 30.030 2 + 255.083 20.020 1 + 263.049 10.010 0 + 272.870 10.010 0 + 273.071 10000.000 999 + 274.074 1031.031 102 + 275.077 30.030 2 + 281.060 50.050 4 + 285.072 10.010 0 + 297.066 30.030 2 + 309.112 50.050 4 + 315.080 310.310 30 + 316.084 40.040 3 + 339.079 90.090 8 + 340.085 10.010 0 + 369.091 10.010 0 + 381.089 20.020 1 + 383.105 140.140 13 + 384.110 20.020 1 + 399.102 30.030 2 + 401.116 230.230 22 + 402.119 30.030 2 + 417.111 240.240 23 + 418.115 40.040 3 + 419.127 600.601 59 + 420.130 100.100 9 + 425.110 10.010 0 + 435.121 770.771 76 + 436.125 120.120 11 + 443.125 20.020 1 + 459.121 20.020 1 + 461.136 20.020 1 + 527.147 10.010 0 + 545.155 20.020 1 + 563.166 10.010 0 + 581.177 70.070 6 + 582.181 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005723.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005723.txt new file mode 100644 index 0000000..e8b5e0a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005723.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PB005723 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2201 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090000000-51b9f4ee8566ed0120d5 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 129.053 30.030 2 + 147.056 10.010 0 + 153.017 160.160 15 + 171.027 20.020 1 + 179.032 10.010 0 + 195.026 30.030 2 + 219.025 10.010 0 + 231.067 10.010 0 + 245.040 10.010 0 + 255.081 10.010 0 + 261.035 10.010 0 + 263.050 30.030 2 + 272.853 10.010 0 + 273.071 10000.000 999 + 274.074 1111.111 110 + 275.076 40.040 3 + 281.061 60.060 5 + 285.072 40.040 3 + 297.066 70.070 6 + 299.071 10.010 0 + 315.081 290.290 28 + 316.084 40.040 3 + 339.079 160.160 15 + 340.083 20.020 1 + 351.080 10.010 0 + 365.094 20.020 1 + 369.090 20.020 1 + 381.090 40.040 3 + 383.105 190.190 18 + 384.110 20.020 1 + 399.101 60.060 5 + 400.105 10.010 0 + 401.116 120.120 11 + 402.120 20.020 1 + 407.097 10.010 0 + 417.112 160.160 15 + 418.114 30.030 2 + 419.126 160.160 15 + 420.130 20.020 1 + 435.122 300.300 29 + 436.125 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005724.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005724.txt new file mode 100644 index 0000000..b4a9690 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005724.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-IPB_Halle-PB005724 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2201 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0090000000-39213af3b7ba9a5215a8 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 129.053 20.020 1 + 147.044 40.040 3 + 153.016 560.561 55 + 154.020 20.020 1 + 171.026 60.060 5 + 179.031 30.030 2 + 195.026 80.080 7 + 219.026 40.040 3 + 231.061 20.020 1 + 245.041 20.020 1 + 261.034 20.020 1 + 263.051 100.100 9 + 264.053 10.010 0 + 273.072 10000.000 999 + 274.075 1121.121 111 + 275.077 40.040 3 + 279.046 10.010 0 + 281.061 50.050 4 + 285.071 90.090 8 + 286.076 10.010 0 + 297.067 90.090 8 + 298.071 10.010 0 + 299.071 10.010 0 + 315.082 220.220 21 + 316.085 30.030 2 + 339.081 200.200 19 + 340.084 30.030 2 + 351.082 30.030 2 + 363.080 10.010 0 + 365.096 40.040 3 + 369.093 20.020 1 + 381.091 40.040 3 + 383.107 100.100 9 + 384.108 10.010 0 + 399.103 50.050 4 + 400.104 10.010 0 + 401.116 40.040 3 + 417.111 60.060 5 + 418.115 10.010 0 + 419.127 40.040 3 + 435.123 60.060 5 + 436.130 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005725.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005725.txt new file mode 100644 index 0000000..3265dea --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005725.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-IPB_Halle-PB005725 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2201 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0190000000-b7a2fe23c6221cfc6706 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 121.064 10.010 0 + 129.052 10.010 0 + 147.042 170.170 16 + 148.046 10.010 0 + 153.016 1431.431 142 + 154.020 70.070 6 + 171.027 180.180 17 + 172.030 10.010 0 + 179.032 50.050 4 + 195.026 170.170 16 + 196.029 10.010 0 + 219.025 130.130 12 + 220.030 10.010 0 + 231.060 40.040 3 + 245.041 50.050 4 + 249.038 10.010 0 + 255.068 10.010 0 + 261.035 70.070 6 + 263.052 160.160 15 + 264.053 20.020 1 + 271.054 10.010 0 + 273.072 10000.000 999 + 274.075 1241.241 123 + 275.077 40.040 3 + 279.046 30.030 2 + 281.062 40.040 3 + 285.071 130.130 12 + 286.075 10.010 0 + 297.068 110.110 10 + 298.073 10.010 0 + 315.082 140.140 13 + 316.087 20.020 1 + 339.081 180.180 17 + 340.087 20.020 1 + 351.081 50.050 4 + 363.079 20.020 1 + 365.096 50.050 4 + 369.091 10.010 0 + 381.091 30.030 2 + 383.109 40.040 3 + 384.112 10.010 0 + 399.104 30.030 2 + 401.114 10.010 0 + 417.115 20.020 1 + 435.123 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005726.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005726.txt new file mode 100644 index 0000000..258ea17 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005726.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-IPB_Halle-PB005726 +RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2201 +COMMENT: CONFIDENCE confident structure +CH$NAME: Naringin +CH$NAME: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C27H32O14 +CH$EXACT_MASS: 580.17921 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 +CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N +CH$LINK: PUBCHEM CID:442428 +CH$LINK: COMPTOX DTXSID6022478 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0390000000-4c18bc62d63c489b84cc +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 119.047 10.010 0 + 121.063 10.010 0 + 129.053 10.010 0 + 147.042 460.460 45 + 148.046 30.030 2 + 151.038 10.010 0 + 153.016 2892.893 288 + 154.020 170.170 16 + 165.016 30.030 2 + 171.026 330.330 32 + 172.031 20.020 1 + 177.016 10.010 0 + 179.031 90.090 8 + 189.050 10.010 0 + 191.031 10.010 0 + 195.026 280.280 27 + 196.027 10.010 0 + 203.030 10.010 0 + 219.025 240.240 23 + 220.028 20.020 1 + 231.054 90.090 8 + 233.043 10.010 0 + 237.036 10.010 0 + 243.025 20.020 1 + 245.041 120.120 11 + 246.046 10.010 0 + 249.036 30.030 2 + 255.062 30.030 2 + 261.035 110.110 10 + 262.040 10.010 0 + 263.050 190.190 18 + 264.055 20.020 1 + 271.053 10.010 0 + 272.059 10.010 0 + 273.071 10000.000 999 + 274.075 1291.291 128 + 275.078 40.040 3 + 279.046 40.040 3 + 281.061 20.020 1 + 285.071 140.140 13 + 286.075 20.020 1 + 297.069 120.120 11 + 298.073 10.010 0 + 315.081 70.070 6 + 316.084 10.010 0 + 323.084 10.010 0 + 339.082 130.130 12 + 340.085 20.020 1 + 351.079 50.050 4 + 352.085 10.010 0 + 363.079 10.010 0 + 365.097 30.030 2 + 369.091 10.010 0 + 381.092 20.020 1 + 383.108 10.010 0 + 399.104 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005727.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005727.txt new file mode 100644 index 0000000..66833ed --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005727.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB005727 +RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2221 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0293000000-07b3d1d40f210eb9247b +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 179.031 2062.062 205 + 180.035 120.120 11 + 197.042 150.150 14 + 198.045 10.010 0 + 235.093 170.170 16 + 236.097 20.020 1 + 257.076 80.080 7 + 299.086 10000.000 999 + 299.451 10.010 0 + 300.090 1401.401 139 + 301.092 40.040 3 + 355.148 1671.672 166 + 356.151 320.320 31 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005728.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005728.txt new file mode 100644 index 0000000..9497501 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005728.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB005728 +RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2221 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0940000000-6983981e47a0f6af296b +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 151.035 10.010 0 + 178.911 10.010 0 + 179.031 10000.000 999 + 180.035 630.631 62 + 181.037 20.020 1 + 197.041 670.671 66 + 198.044 50.050 4 + 235.093 220.220 21 + 236.097 20.020 1 + 257.076 410.410 40 + 258.080 50.050 4 + 299.086 4644.645 463 + 300.089 700.701 69 + 301.093 20.020 1 + 355.148 190.190 18 + 356.151 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005729.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005729.txt new file mode 100644 index 0000000..8d71082 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005729.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB005729 +RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2221 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthohumol +CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C21H22O5 +CH$EXACT_MASS: 354.14672 +CH$SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C +CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ +CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N +CH$LINK: PUBCHEM CID:639665 +CH$LINK: COMPTOX DTXSID00893171 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-cee69c093feb8d9b8aa3 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 151.037 40.080 3 + 161.018 10.020 0 + 178.899 10.020 0 + 179.031 10000.000 999 + 180.035 691.383 68 + 181.038 10.020 0 + 197.042 651.303 64 + 198.045 40.080 3 + 235.092 80.160 7 + 257.076 360.721 35 + 258.080 40.080 3 + 299.087 340.681 33 + 300.089 50.100 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005741.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005741.txt new file mode 100644 index 0000000..14483d0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005741.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PB005741 +RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2241 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rotenone +CH$NAME: (2R,6aS,12aS)-1,2,6,6a,12,12a-hexahydro-2-isopropenyl-8,9-dimethoxychromeno[3,4-b]furo(2,3-h)chromen-6-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C23H22O6 +CH$EXACT_MASS: 394.14164 +CH$SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC +CH$IUPAC: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +CH$LINK: INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N +CH$LINK: PUBCHEM CID:6758 +CH$LINK: COMPTOX DTXSID6021248 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0009000000-358453a180ad1eac44bb +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 167.068 20.040 1 + 179.067 10.020 0 + 189.088 10.020 0 + 192.075 70.140 6 + 193.080 10.020 0 + 203.067 50.100 4 + 213.087 210.421 20 + 214.091 20.040 1 + 241.081 130.261 12 + 242.085 10.020 0 + 367.148 140.281 13 + 368.150 30.060 2 + 377.130 10.020 0 + 394.809 10.020 0 + 394.888 10.020 0 + 395.142 10000.000 999 + 395.550 10.020 0 + 396.146 1903.808 189 + 397.149 80.160 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005742.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005742.txt new file mode 100644 index 0000000..eb48455 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005742.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-IPB_Halle-PB005742 +RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2241 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rotenone +CH$NAME: (2R,6aS,12aS)-1,2,6,6a,12,12a-hexahydro-2-isopropenyl-8,9-dimethoxychromeno[3,4-b]furo(2,3-h)chromen-6-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C23H22O6 +CH$EXACT_MASS: 394.14164 +CH$SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC +CH$IUPAC: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +CH$LINK: INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N +CH$LINK: PUBCHEM CID:6758 +CH$LINK: COMPTOX DTXSID6021248 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0129000000-cc8a296246aa7e1b7fec +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 135.041 10.010 0 + 139.073 60.060 5 + 147.042 10.010 0 + 155.068 10.010 0 + 161.059 10.010 0 + 167.068 260.260 25 + 168.073 20.020 1 + 175.072 20.020 1 + 179.067 240.240 23 + 180.068 10.010 0 + 189.088 200.200 19 + 190.092 20.020 1 + 191.068 130.130 12 + 192.075 760.761 75 + 193.082 140.140 13 + 195.073 40.040 3 + 198.066 10.010 0 + 203.067 550.551 54 + 204.070 50.050 4 + 207.098 10.010 0 + 213.088 1861.862 185 + 214.091 190.190 18 + 215.071 10.010 0 + 215.096 20.020 1 + 217.082 20.020 1 + 219.061 60.060 5 + 220.070 80.080 7 + 221.115 20.020 1 + 223.069 10.010 0 + 229.083 20.020 1 + 233.115 10.010 0 + 241.082 890.891 88 + 242.086 100.100 9 + 245.115 10.010 0 + 257.114 10.010 0 + 299.086 20.020 1 + 311.086 10.010 0 + 312.093 20.020 1 + 327.080 50.050 4 + 335.117 10.010 0 + 336.130 10.010 0 + 339.134 10.010 0 + 364.124 10.010 0 + 365.137 10.010 0 + 367.148 720.721 71 + 368.153 120.120 11 + 377.133 80.080 7 + 378.138 10.010 0 + 380.118 10.010 0 + 394.748 10.010 0 + 394.838 10.010 0 + 394.927 10.010 0 + 395.142 10000.000 999 + 395.415 10.010 0 + 395.644 10.010 0 + 396.146 2012.012 200 + 397.150 90.090 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005743.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005743.txt new file mode 100644 index 0000000..0c02d94 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005743.txt @@ -0,0 +1,193 @@ +ACCESSION: MSBNK-IPB_Halle-PB005743 +RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2241 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rotenone +CH$NAME: (2R,6aS,12aS)-1,2,6,6a,12,12a-hexahydro-2-isopropenyl-8,9-dimethoxychromeno[3,4-b]furo(2,3-h)chromen-6-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C23H22O6 +CH$EXACT_MASS: 394.14164 +CH$SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC +CH$IUPAC: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 +CH$LINK: INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N +CH$LINK: PUBCHEM CID:6758 +CH$LINK: COMPTOX DTXSID6021248 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03dm-0795000000-228bd7c35bed240b45ad +PK$NUM_PEAK: 165 +PK$PEAK: m/z int. rel.int. + 123.042 10.010 0 + 124.049 70.070 6 + 133.023 10.010 0 + 133.060 40.040 3 + 134.068 10.010 0 + 135.042 160.160 15 + 136.050 40.040 3 + 137.059 40.040 3 + 139.074 820.821 81 + 140.074 50.050 4 + 144.056 10.010 0 + 145.063 20.020 1 + 147.043 30.030 2 + 147.077 200.200 19 + 148.049 20.020 1 + 148.083 10.010 0 + 149.020 20.020 1 + 149.061 10.010 0 + 150.062 20.020 1 + 151.074 140.140 13 + 152.050 10.010 0 + 153.052 40.040 3 + 155.069 80.080 7 + 159.043 30.030 2 + 161.032 20.020 1 + 161.056 180.180 17 + 162.065 170.170 16 + 163.068 50.050 4 + 165.054 10.010 0 + 165.072 10.010 0 + 165.089 60.060 5 + 167.068 1701.702 169 + 168.073 90.090 8 + 169.062 20.020 1 + 171.074 80.080 7 + 172.084 10.010 0 + 173.059 10.010 0 + 174.058 10.010 0 + 175.041 20.020 1 + 175.073 120.120 11 + 176.043 50.050 4 + 177.052 140.140 13 + 178.060 130.130 12 + 179.068 1761.762 175 + 180.073 120.120 11 + 181.051 50.050 4 + 183.065 20.020 1 + 185.060 20.020 1 + 185.090 50.050 4 + 187.035 10.010 0 + 189.088 1221.221 121 + 190.093 130.130 12 + 191.067 1171.171 116 + 191.317 10.010 0 + 192.076 5605.605 559 + 192.149 10.010 0 + 192.204 10.010 0 + 192.226 10.010 0 + 193.081 1161.161 115 + 194.085 80.080 7 + 195.076 550.551 54 + 196.081 50.050 4 + 197.054 20.020 1 + 198.066 240.240 23 + 199.068 60.060 5 + 201.087 60.060 5 + 203.067 3543.544 353 + 204.070 360.360 35 + 205.044 20.020 1 + 205.073 10.010 0 + 207.066 30.030 2 + 207.098 20.020 1 + 209.094 10.010 0 + 211.075 40.040 3 + 212.084 10.010 0 + 213.088 10000.000 999 + 213.228 10.010 0 + 214.091 1231.231 122 + 215.076 40.040 3 + 215.101 100.100 9 + 216.114 10.010 0 + 217.085 60.060 5 + 218.091 20.020 1 + 219.062 360.360 35 + 220.070 550.551 54 + 221.078 40.040 3 + 221.111 110.110 10 + 223.072 150.150 14 + 224.073 10.010 0 + 226.065 40.040 3 + 227.067 60.060 5 + 227.096 10.010 0 + 229.082 210.210 20 + 230.082 30.030 2 + 231.089 10.010 0 + 233.111 40.040 3 + 241.082 3643.644 363 + 241.178 20.020 1 + 241.211 10.010 0 + 242.086 420.420 41 + 243.104 20.020 1 + 244.101 10.010 0 + 245.110 50.050 4 + 257.113 40.040 3 + 259.094 30.030 2 + 275.103 10.010 0 + 283.076 10.010 0 + 289.125 10.010 0 + 294.086 10.010 0 + 295.059 10.010 0 + 296.098 10.010 0 + 298.081 10.010 0 + 299.087 80.080 7 + 300.102 10.010 0 + 307.092 10.010 0 + 307.123 30.030 2 + 309.068 50.050 4 + 311.088 100.100 9 + 312.095 180.180 17 + 313.097 40.040 3 + 317.111 20.020 1 + 321.108 70.070 6 + 323.083 10.010 0 + 324.095 10.010 0 + 325.098 10.010 0 + 327.081 260.260 25 + 328.084 40.040 3 + 331.103 10.010 0 + 335.124 150.150 14 + 336.129 130.130 12 + 337.088 20.020 1 + 337.131 50.050 4 + 339.149 50.050 4 + 340.155 20.020 1 + 346.114 20.020 1 + 349.128 90.090 8 + 350.136 20.020 1 + 351.119 20.020 1 + 352.127 70.070 6 + 353.116 30.030 2 + 359.128 20.020 1 + 359.649 10.010 0 + 362.113 20.020 1 + 363.121 30.030 2 + 364.123 140.140 13 + 365.132 150.150 14 + 366.137 40.040 3 + 367.148 1591.592 158 + 367.269 20.020 1 + 368.150 360.360 35 + 368.239 10.010 0 + 369.152 10.010 0 + 377.133 510.510 50 + 378.137 80.080 7 + 380.121 60.060 5 + 381.129 10.010 0 + 394.806 10.010 0 + 395.143 7747.748 773 + 395.321 30.030 2 + 395.544 10.010 0 + 395.720 10.010 0 + 395.805 10.010 0 + 396.147 1681.682 167 + 396.325 10.010 0 + 397.152 80.080 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005744.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005744.txt new file mode 100644 index 0000000..f20171e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005744.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB005744 +RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2261 +COMMENT: CONFIDENCE confident structure +CH$NAME: Reserpine +CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]- 3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C33H40N2O9 +CH$EXACT_MASS: 608.27338 +CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC +CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N +CH$LINK: PUBCHEM CID:5770 +CH$LINK: COMPTOX DTXSID7021237 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0000009000-c668164b87d533a8d8f3 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 195.062 10.010 0 + 397.205 60.060 5 + 609.272 10000.000 999 + 609.766 10.010 0 + 609.889 10.010 0 + 610.275 2502.502 249 + 611.277 120.120 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005761.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005761.txt new file mode 100644 index 0000000..b38fbc3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005761.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB005761 +RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2261 +COMMENT: CONFIDENCE confident structure +CH$NAME: Reserpine +CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]- 3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C33H40N2O9 +CH$EXACT_MASS: 608.27338 +CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC +CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N +CH$LINK: PUBCHEM CID:5770 +CH$LINK: COMPTOX DTXSID7021237 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0000009000-ff4084f4af36b83b2568 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 174.089 10.020 0 + 195.063 50.100 4 + 236.124 10.020 0 + 365.179 20.040 1 + 397.207 400.802 39 + 398.209 60.120 5 + 448.191 30.060 2 + 577.247 20.040 1 + 608.788 10.020 0 + 609.273 10000.000 999 + 609.855 10.020 0 + 610.276 2555.110 254 + 611.278 120.240 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005762.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005762.txt new file mode 100644 index 0000000..c038039 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005762.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-IPB_Halle-PB005762 +RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2261 +COMMENT: CONFIDENCE confident structure +CH$NAME: Reserpine +CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]- 3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C33H40N2O9 +CH$EXACT_MASS: 608.27338 +CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC +CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N +CH$LINK: PUBCHEM CID:5770 +CH$LINK: COMPTOX DTXSID7021237 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0002009000-f6df1d086abaff8888d5 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 174.089 90.090 8 + 192.100 10.010 0 + 195.062 520.520 51 + 196.066 30.030 2 + 215.115 20.020 1 + 224.125 30.030 2 + 236.125 100.100 9 + 333.153 10.010 0 + 336.154 20.020 1 + 348.156 10.010 0 + 354.163 10.010 0 + 365.180 170.170 16 + 366.179 30.030 2 + 368.174 50.050 4 + 369.176 10.010 0 + 380.182 20.020 1 + 397.207 2402.402 239 + 398.210 420.420 41 + 399.209 10.010 0 + 413.203 20.020 1 + 434.176 20.020 1 + 436.191 90.090 8 + 437.192 10.010 0 + 448.190 280.280 27 + 449.194 40.040 3 + 577.246 110.110 10 + 578.249 30.030 2 + 591.262 10.010 0 + 592.251 10.010 0 + 608.793 10.010 0 + 609.273 10000.000 999 + 609.853 10.010 0 + 609.946 10.010 0 + 610.276 2562.562 255 + 611.279 130.130 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005763.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005763.txt new file mode 100644 index 0000000..ac025b4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005763.txt @@ -0,0 +1,153 @@ +ACCESSION: MSBNK-IPB_Halle-PB005763 +RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2261 +COMMENT: CONFIDENCE confident structure +CH$NAME: Reserpine +CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]- 3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C33H40N2O9 +CH$EXACT_MASS: 608.27338 +CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC +CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N +CH$LINK: PUBCHEM CID:5770 +CH$LINK: COMPTOX DTXSID7021237 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-052b-0319207000-0b0edf20dde921411913 +PK$NUM_PEAK: 125 +PK$PEAK: m/z int. rel.int. + 148.075 30.060 2 + 152.045 20.040 1 + 159.066 10.020 0 + 160.074 20.040 1 + 162.091 10.020 0 + 167.069 10.020 0 + 174.089 1052.104 104 + 175.092 70.140 6 + 176.103 30.060 2 + 178.084 10.020 0 + 186.090 10.020 0 + 188.106 50.100 4 + 189.102 10.020 0 + 190.086 10.020 0 + 192.100 130.261 12 + 193.095 10.020 0 + 195.063 3396.794 338 + 196.066 250.501 24 + 200.104 50.100 4 + 201.101 10.020 0 + 204.100 60.120 5 + 210.099 10.020 0 + 212.103 20.040 1 + 214.105 30.060 2 + 215.115 170.341 16 + 216.115 20.040 1 + 222.109 50.100 4 + 224.125 420.842 41 + 225.127 30.060 2 + 226.120 10.020 0 + 227.115 20.040 1 + 228.123 20.040 1 + 229.130 40.080 3 + 236.125 961.924 95 + 237.128 100.200 9 + 238.126 30.060 2 + 242.134 30.060 2 + 250.118 10.020 0 + 252.133 10.020 0 + 253.129 20.040 1 + 254.135 50.100 4 + 255.115 10.020 0 + 262.120 10.020 0 + 264.133 10.020 0 + 265.131 10.020 0 + 267.143 10.020 0 + 274.126 10.020 0 + 275.128 10.020 0 + 276.135 20.040 1 + 281.161 20.040 1 + 286.133 10.020 0 + 287.136 20.040 1 + 288.135 40.080 3 + 289.141 10.020 0 + 290.118 20.040 1 + 294.142 10.020 0 + 304.128 30.060 2 + 305.158 10.020 0 + 306.155 10.020 0 + 308.137 10.020 0 + 309.130 10.020 0 + 316.130 20.040 1 + 320.154 10.020 0 + 322.139 90.180 8 + 323.145 10.020 0 + 324.147 10.020 0 + 333.155 90.180 8 + 334.144 50.100 4 + 336.156 280.561 27 + 337.161 60.120 5 + 338.175 10.020 0 + 339.163 10.020 0 + 340.147 10.020 0 + 341.181 10.020 0 + 347.170 10.020 0 + 348.154 180.361 17 + 349.156 30.060 2 + 354.164 80.160 7 + 355.166 10.020 0 + 365.181 1252.505 124 + 366.180 250.501 24 + 367.179 10.020 0 + 368.174 370.741 36 + 369.178 80.160 7 + 379.199 20.040 1 + 380.181 150.301 14 + 381.182 30.060 2 + 382.179 10.020 0 + 386.192 30.060 2 + 395.185 10.020 0 + 396.878 10.020 0 + 397.207 10000.000 999 + 397.751 10.020 0 + 397.859 10.020 0 + 398.210 1753.507 174 + 399.211 70.140 6 + 402.149 30.060 2 + 404.166 30.060 2 + 413.202 110.220 10 + 414.204 30.060 2 + 416.165 10.020 0 + 422.176 20.040 1 + 434.175 170.341 16 + 435.176 30.060 2 + 436.191 571.142 56 + 437.196 80.160 7 + 448.192 2234.469 222 + 449.194 400.802 39 + 450.201 20.040 1 + 559.237 20.040 1 + 560.227 10.020 0 + 577.247 360.721 35 + 578.248 90.180 8 + 580.248 20.040 1 + 591.262 30.060 2 + 592.252 30.060 2 + 593.242 10.020 0 + 608.466 10.020 0 + 608.760 10.020 0 + 609.274 9328.657 931 + 609.736 10.020 0 + 609.854 10.020 0 + 609.968 10.020 0 + 610.277 2434.870 242 + 611.281 110.220 10 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005764.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005764.txt new file mode 100644 index 0000000..103f8c9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005764.txt @@ -0,0 +1,227 @@ +ACCESSION: MSBNK-IPB_Halle-PB005764 +RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2261 +COMMENT: CONFIDENCE confident structure +CH$NAME: Reserpine +CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]- 3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C33H40N2O9 +CH$EXACT_MASS: 608.27338 +CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC +CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 +CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N +CH$LINK: PUBCHEM CID:5770 +CH$LINK: COMPTOX DTXSID7021237 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0539201000-768cf840a0a7d1abe7f6 +PK$NUM_PEAK: 199 +PK$PEAK: m/z int. rel.int. + 130.063 20.020 1 + 131.072 30.030 2 + 132.081 10.010 0 + 139.074 40.040 3 + 143.071 30.030 2 + 144.079 20.020 1 + 147.079 10.010 0 + 148.074 90.090 8 + 149.071 10.010 0 + 150.089 10.010 0 + 152.045 60.060 5 + 158.059 10.010 0 + 159.067 80.080 7 + 160.075 100.100 9 + 161.079 20.020 1 + 162.089 40.040 3 + 163.077 10.010 0 + 164.102 10.010 0 + 166.085 10.010 0 + 167.070 60.060 5 + 169.084 10.010 0 + 172.075 20.020 1 + 173.079 10.010 0 + 174.090 3083.083 307 + 175.091 260.260 25 + 176.105 90.090 8 + 177.102 10.010 0 + 178.085 40.040 3 + 181.082 10.010 0 + 185.078 30.030 2 + 186.090 50.050 4 + 187.085 20.020 1 + 188.105 150.150 14 + 189.104 20.020 1 + 190.085 50.050 4 + 192.100 450.450 44 + 193.097 50.050 4 + 194.910 10.010 0 + 195.063 6866.867 685 + 196.067 490.490 48 + 197.072 10.010 0 + 198.091 20.020 1 + 199.094 20.020 1 + 200.105 160.160 15 + 201.102 40.040 3 + 202.115 10.010 0 + 204.100 170.170 16 + 205.101 20.020 1 + 206.116 10.010 0 + 207.101 20.020 1 + 210.100 40.040 3 + 211.094 20.020 1 + 212.104 70.070 6 + 213.100 20.020 1 + 214.109 90.090 8 + 215.115 290.290 28 + 216.118 40.040 3 + 218.114 10.010 0 + 219.101 10.010 0 + 222.110 120.120 11 + 224.125 990.991 98 + 225.127 90.090 8 + 226.118 50.050 4 + 227.117 80.080 7 + 228.123 60.060 5 + 229.130 110.110 10 + 230.129 10.010 0 + 235.101 10.010 0 + 236.125 2372.372 236 + 237.127 250.250 24 + 238.122 120.120 11 + 239.125 20.020 1 + 240.119 10.010 0 + 241.123 10.010 0 + 242.130 60.060 5 + 247.099 10.010 0 + 248.108 40.040 3 + 249.109 30.030 2 + 250.120 60.060 5 + 251.122 30.030 2 + 252.129 50.050 4 + 253.131 110.110 10 + 254.135 110.110 10 + 255.120 30.030 2 + 258.109 10.010 0 + 260.105 10.010 0 + 261.113 10.010 0 + 262.119 60.060 5 + 263.125 20.020 1 + 264.132 40.040 3 + 265.130 50.050 4 + 266.136 30.030 2 + 267.142 50.050 4 + 274.126 40.040 3 + 275.126 30.030 2 + 276.134 130.130 12 + 277.139 30.030 2 + 278.146 10.010 0 + 279.144 30.030 2 + 280.136 10.010 0 + 281.159 50.050 4 + 284.126 30.030 2 + 286.136 30.030 2 + 287.137 30.030 2 + 288.135 130.130 12 + 289.141 60.060 5 + 290.117 90.090 8 + 291.134 20.020 1 + 292.124 10.010 0 + 294.141 20.020 1 + 296.125 10.010 0 + 297.134 10.010 0 + 298.126 10.010 0 + 301.105 10.010 0 + 302.116 20.020 1 + 304.129 140.140 13 + 305.157 80.080 7 + 306.160 50.050 4 + 307.140 10.010 0 + 308.147 50.050 4 + 309.138 30.030 2 + 310.139 20.020 1 + 316.130 90.090 8 + 317.133 10.010 0 + 318.136 10.010 0 + 319.117 10.010 0 + 320.153 20.020 1 + 321.145 10.010 0 + 322.142 200.200 19 + 323.144 30.030 2 + 324.154 20.020 1 + 333.155 250.250 24 + 334.147 110.110 10 + 335.149 10.010 0 + 336.155 840.841 83 + 337.163 180.180 17 + 338.173 30.030 2 + 339.164 20.020 1 + 340.152 30.030 2 + 341.181 20.020 1 + 347.173 40.040 3 + 348.156 430.430 42 + 349.157 70.070 6 + 350.159 30.030 2 + 352.156 10.010 0 + 353.125 20.020 1 + 354.165 130.130 12 + 355.171 20.020 1 + 365.182 2542.543 253 + 366.182 510.510 50 + 367.184 40.040 3 + 368.175 630.631 62 + 369.181 120.120 11 + 370.188 10.010 0 + 379.197 50.050 4 + 380.182 250.250 24 + 381.181 80.080 7 + 382.181 40.040 3 + 383.189 10.010 0 + 386.191 40.040 3 + 395.192 30.030 2 + 396.197 10.010 0 + 396.671 10.010 0 + 396.930 10.010 0 + 397.208 10000.000 999 + 397.630 10.010 0 + 397.751 10.010 0 + 397.837 10.010 0 + 397.956 10.010 0 + 398.211 1771.772 176 + 399.209 60.060 5 + 402.151 70.070 6 + 403.147 10.010 0 + 404.165 70.070 6 + 405.172 10.010 0 + 413.203 140.140 13 + 414.206 30.030 2 + 416.166 40.040 3 + 422.182 10.010 0 + 434.177 270.270 26 + 435.180 50.050 4 + 436.192 660.661 65 + 437.195 120.120 11 + 448.192 3573.573 356 + 449.196 630.631 62 + 450.202 30.030 2 + 548.224 10.010 0 + 559.235 30.030 2 + 560.229 20.020 1 + 577.249 330.330 32 + 578.253 100.100 9 + 580.246 10.010 0 + 581.251 10.010 0 + 591.264 20.020 1 + 592.254 30.030 2 + 593.259 10.010 0 + 609.275 2832.833 282 + 610.279 820.821 81 + 611.281 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005765.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005765.txt new file mode 100644 index 0000000..1d4c4a6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005765.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB005765 +RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2281 +COMMENT: CONFIDENCE confident structure +CH$NAME: Harmane +CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08440 +CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23 +CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281404 +CH$LINK: COMPTOX DTXSID80197568 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-493e054134592fad2cd8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 115.052 10.010 0 + 142.063 10.010 0 + 168.067 10.010 0 + 182.081 20.020 1 + 183.089 10000.000 999 + 184.092 980.981 97 + 185.095 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005781.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005781.txt new file mode 100644 index 0000000..f93ab77 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005781.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB005781 +RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2281 +COMMENT: CONFIDENCE confident structure +CH$NAME: Harmane +CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08440 +CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23 +CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281404 +CH$LINK: COMPTOX DTXSID80197568 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-e1101c121f5e3a8ec067 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 115.052 70.070 6 + 116.055 10.010 0 + 129.068 10.010 0 + 142.063 100.100 9 + 156.078 20.020 1 + 166.062 10.010 0 + 167.062 20.020 1 + 168.066 130.130 12 + 169.068 10.010 0 + 182.082 90.090 8 + 182.947 10.010 0 + 183.089 10000.000 999 + 184.092 930.931 92 + 185.083 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005782.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005782.txt new file mode 100644 index 0000000..519c793 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005782.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-IPB_Halle-PB005782 +RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2281 +COMMENT: CONFIDENCE confident structure +CH$NAME: Harmane +CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08440 +CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23 +CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281404 +CH$LINK: COMPTOX DTXSID80197568 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-181c3a8132c8bd7c42ac +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 115.052 550.551 54 + 116.054 50.050 4 + 128.058 30.030 2 + 129.068 60.060 5 + 140.048 40.040 3 + 141.054 40.040 3 + 142.062 470.470 46 + 143.066 40.040 3 + 154.062 40.040 3 + 155.070 50.050 4 + 156.078 100.100 9 + 157.082 10.010 0 + 166.062 50.050 4 + 167.062 130.130 12 + 168.065 730.731 72 + 169.068 60.060 5 + 181.074 50.050 4 + 182.081 530.530 52 + 182.195 10.010 0 + 182.936 10.010 0 + 183.089 10000.000 999 + 184.092 1011.011 100 + 185.071 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005783.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005783.txt new file mode 100644 index 0000000..4998b28 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005783.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-IPB_Halle-PB005783 +RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2281 +COMMENT: CONFIDENCE confident structure +CH$NAME: Harmane +CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08440 +CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23 +CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281404 +CH$LINK: COMPTOX DTXSID80197568 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-f782ac14295437be4ac3 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 114.044 20.020 1 + 115.052 3263.263 325 + 116.055 310.310 30 + 117.056 20.020 1 + 127.052 20.020 1 + 128.059 220.220 21 + 129.067 270.270 26 + 130.068 50.050 4 + 139.054 30.030 2 + 140.048 400.400 39 + 141.055 340.340 33 + 142.063 1171.171 116 + 143.068 140.140 13 + 145.064 40.040 3 + 146.059 10.010 0 + 154.063 290.290 28 + 155.071 160.160 15 + 156.079 320.320 31 + 157.080 30.030 2 + 166.063 160.160 15 + 167.062 480.480 47 + 168.066 2742.743 273 + 169.069 260.260 25 + 181.074 440.440 43 + 182.082 2182.182 217 + 182.938 10.010 0 + 183.089 10000.000 999 + 183.379 10.010 0 + 184.092 1131.131 112 + 185.069 130.130 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005784.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005784.txt new file mode 100644 index 0000000..72c38fd --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005784.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-IPB_Halle-PB005784 +RECORD_TITLE: Harmane; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2281 +COMMENT: CONFIDENCE confident structure +CH$NAME: Harmane +CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08440 +CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23 +CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 +CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281404 +CH$LINK: COMPTOX DTXSID80197568 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0159-0900000000-0d6bdc509aa56c58b092 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 113.038 50.050 4 + 114.045 140.140 13 + 114.981 10.010 0 + 115.053 10000.000 999 + 116.055 910.911 90 + 117.057 110.110 10 + 118.058 10.010 0 + 126.045 20.020 1 + 127.052 230.230 22 + 128.059 1011.011 100 + 129.066 550.551 54 + 130.068 90.090 8 + 134.057 10.010 0 + 139.051 180.180 17 + 140.048 2152.152 214 + 141.055 2162.162 215 + 142.062 1771.772 176 + 143.068 250.250 24 + 145.062 180.180 17 + 146.062 60.060 5 + 153.056 30.030 2 + 154.063 1861.862 185 + 155.069 720.721 71 + 156.078 500.500 49 + 157.082 50.050 4 + 158.056 10.010 0 + 165.051 30.030 2 + 166.060 320.320 31 + 167.062 1021.021 101 + 168.066 5755.756 574 + 169.069 660.661 65 + 170.055 10.010 0 + 171.058 10.010 0 + 179.065 20.020 1 + 180.062 30.030 2 + 181.074 2252.252 224 + 182.081 4474.475 446 + 182.171 20.020 1 + 183.089 7417.417 740 + 183.407 10.010 0 + 184.093 860.861 85 + 185.069 200.200 19 + 186.069 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005785.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005785.txt new file mode 100644 index 0000000..304ea4f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005785.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PB005785 +RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2301 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-carboxylic acid +CH$NAME: 1H-indole-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C9H7NO2 +CH$EXACT_MASS: 161.04768 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O +CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:69867 +CH$LINK: COMPTOX DTXSID50227886 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03xu-0900000000-3f9d7c7294f2ea5a6c2c +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 116.048 1041.041 103 + 117.055 1031.031 102 + 118.063 7687.688 767 + 118.180 10.010 0 + 119.067 700.701 69 + 120.069 10.010 0 + 134.060 70.070 6 + 135.060 10.010 0 + 144.043 8448.448 843 + 145.046 780.781 77 + 146.049 30.030 2 + 161.045 20.020 1 + 161.951 10.010 0 + 161.971 10.010 0 + 162.053 10000.000 999 + 162.179 10.010 0 + 162.321 10.010 0 + 162.381 10.010 0 + 163.057 770.771 76 + 164.058 20.020 1 + 254.037 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005786.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005786.txt new file mode 100644 index 0000000..49f9a46 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005786.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB005786 +RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2301 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-carboxylic acid +CH$NAME: 1H-indole-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C9H7NO2 +CH$EXACT_MASS: 161.04768 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O +CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:69867 +CH$LINK: COMPTOX DTXSID50227886 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014l-0900000000-a2251627ca78c6acb131 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 116.047 3913.914 390 + 117.055 2102.102 209 + 118.063 6196.196 618 + 119.067 530.530 52 + 120.070 10.010 0 + 132.038 10.010 0 + 134.058 100.100 9 + 144.042 10000.000 999 + 144.120 20.020 1 + 144.370 10.010 0 + 145.046 950.951 94 + 146.047 40.040 3 + 162.052 3383.383 337 + 163.055 310.310 30 + 164.063 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005787.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005787.txt new file mode 100644 index 0000000..8163dc2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005787.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-IPB_Halle-PB005787 +RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2301 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-carboxylic acid +CH$NAME: 1H-indole-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C9H7NO2 +CH$EXACT_MASS: 161.04768 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O +CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) +CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:69867 +CH$LINK: COMPTOX DTXSID50227886 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014l-0900000000-391c26d59d3501f7004c +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 115.040 30.060 2 + 116.048 8226.453 821 + 116.154 10.020 0 + 116.959 10.020 0 + 117.055 6392.786 638 + 117.139 10.020 0 + 118.063 5260.521 525 + 118.117 10.020 0 + 118.463 10.020 0 + 119.068 470.942 46 + 122.979 10.020 0 + 132.022 10.020 0 + 132.042 50.100 4 + 133.051 10.020 0 + 134.056 90.180 8 + 135.066 10.020 0 + 136.063 10.020 0 + 141.870 10.020 0 + 143.067 10.020 0 + 144.042 10000.000 999 + 144.110 10.020 0 + 144.160 10.020 0 + 144.181 10.020 0 + 145.045 1112.225 110 + 145.085 10.020 0 + 146.017 10.020 0 + 162.052 1252.505 124 + 163.057 150.301 14 + 174.012 10.020 0 + 174.061 10.020 0 + 175.019 10.020 0 + 192.042 10.020 0 + 217.580 10.020 0 + 439.379 10.020 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005788.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005788.txt new file mode 100644 index 0000000..0b49952 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005788.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB005788 +RECORD_TITLE: IAA-Val , Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2321 +COMMENT: CONFIDENCE confident structure +CH$NAME: IAA-Val , Indole-3-acetyl-L-valine +CH$NAME: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H18N2O3 +CH$EXACT_MASS: 274.13174 +CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N +CH$LINK: PUBCHEM CID:446641 +CH$LINK: COMPTOX DTXSID70332229 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0059-0390000000-7cd92897c94397eb647a +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 118.084 70.070 6 + 130.063 5385.385 537 + 131.066 350.350 34 + 158.059 50.050 4 + 228.912 10.010 0 + 229.130 10000.000 999 + 229.989 10.010 0 + 230.133 1161.161 115 + 231.136 20.020 1 + 257.124 610.611 60 + 258.126 70.070 6 + 274.133 10.010 0 + 275.134 2842.843 283 + 276.137 380.380 37 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005789.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005789.txt new file mode 100644 index 0000000..a358735 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005789.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB005789 +RECORD_TITLE: IAA-Val , Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2321 +COMMENT: CONFIDENCE confident structure +CH$NAME: IAA-Val , Indole-3-acetyl-L-valine +CH$NAME: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H18N2O3 +CH$EXACT_MASS: 274.13174 +CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N +CH$LINK: PUBCHEM CID:446641 +CH$LINK: COMPTOX DTXSID70332229 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0910000000-430fa83cd3f33d4b2c0f +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 118.086 30.030 2 + 128.048 40.040 3 + 130.064 10000.000 999 + 131.066 680.681 67 + 132.071 10.010 0 + 146.058 30.030 2 + 158.059 60.060 5 + 229.131 1801.802 179 + 230.134 200.200 19 + 257.125 10.010 0 + 275.137 60.060 5 + 276.138 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005790.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005790.txt new file mode 100644 index 0000000..4c43454 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005790.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB005790 +RECORD_TITLE: IAA-Val , Indole-3-acetyl-L-valine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2321 +COMMENT: CONFIDENCE confident structure +CH$NAME: IAA-Val , Indole-3-acetyl-L-valine +CH$NAME: (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H18N2O3 +CH$EXACT_MASS: 274.13174 +CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 +CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N +CH$LINK: PUBCHEM CID:446641 +CH$LINK: COMPTOX DTXSID70332229 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-5cbd681eda982cd45b27 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 128.048 90.090 8 + 129.056 10.010 0 + 130.064 10000.000 999 + 131.067 640.641 63 + 146.058 30.030 2 + 158.059 30.030 2 + 229.132 100.100 9 + 230.135 10.010 0 + 234.947 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005801.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005801.txt new file mode 100644 index 0000000..85bac08 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005801.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-IPB_Halle-PB005801 +RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Erythromycin +CH$NAME: (2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C37H67NO13 +CH$EXACT_MASS: 733.46124 +CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O +CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: PUBCHEM CID:12560 +CH$LINK: COMPTOX DTXSID4022991 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0000020900-78ac24c4a3447cf2cb78 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 158.116 150.150 14 + 159.119 10.010 0 + 316.208 90.090 8 + 317.211 10.010 0 + 383.238 10.010 0 + 522.338 220.220 21 + 523.341 50.050 4 + 540.348 170.170 16 + 541.352 40.040 3 + 558.359 550.551 54 + 559.362 140.140 13 + 560.363 20.020 1 + 576.370 2212.212 220 + 577.373 580.581 57 + 578.375 80.080 7 + 698.440 70.070 6 + 699.444 20.020 1 + 716.451 320.320 31 + 717.454 110.110 10 + 718.456 20.020 1 + 734.463 10000.000 999 + 735.465 3703.704 369 + 736.468 630.631 62 + 737.470 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005802.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005802.txt new file mode 100644 index 0000000..7934fc6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005802.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-IPB_Halle-PB005802 +RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Erythromycin +CH$NAME: (2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C37H67NO13 +CH$EXACT_MASS: 733.46124 +CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O +CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: PUBCHEM CID:12560 +CH$LINK: COMPTOX DTXSID4022991 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0000090400-0c8362975e5b8d5441bb +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 116.105 10.020 0 + 127.074 10.020 0 + 158.117 1352.705 134 + 159.119 90.180 8 + 176.126 10.020 0 + 284.183 10.020 0 + 316.209 581.162 57 + 317.211 90.180 8 + 325.198 20.040 1 + 342.224 10.020 0 + 347.218 10.020 0 + 365.229 50.100 4 + 383.239 80.160 7 + 384.242 10.020 0 + 401.250 10.020 0 + 408.270 20.040 1 + 464.298 10.020 0 + 482.307 30.060 2 + 500.317 40.080 3 + 501.318 10.020 0 + 522.337 1012.024 100 + 523.341 280.561 27 + 524.344 40.080 3 + 540.348 781.563 77 + 541.351 210.421 20 + 542.356 30.060 2 + 558.359 2234.469 222 + 559.362 621.242 61 + 560.365 90.180 8 + 574.353 10.020 0 + 575.921 10.020 0 + 576.370 10000.000 999 + 576.920 10.020 0 + 577.373 2725.451 271 + 578.375 370.741 36 + 579.379 10.020 0 + 698.441 210.421 20 + 699.445 80.160 7 + 700.448 10.020 0 + 702.436 20.040 1 + 716.451 581.162 57 + 717.455 220.441 21 + 718.456 40.080 3 + 734.462 5731.463 572 + 735.465 2104.209 209 + 736.468 380.762 37 + 737.471 20.040 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005803.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005803.txt new file mode 100644 index 0000000..23d6d4f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005803.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-IPB_Halle-PB005803 +RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Erythromycin +CH$NAME: (2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C37H67NO13 +CH$EXACT_MASS: 733.46124 +CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O +CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: PUBCHEM CID:12560 +CH$LINK: COMPTOX DTXSID4022991 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0200090000-b4daabb8616be713f34c +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 116.106 30.030 2 + 127.074 30.030 2 + 158.117 3983.984 397 + 159.119 280.280 27 + 160.122 10.010 0 + 176.127 20.020 1 + 233.151 30.030 2 + 284.182 30.030 2 + 289.176 10.010 0 + 307.187 20.020 1 + 316.209 550.551 54 + 317.212 80.080 7 + 325.198 80.080 7 + 326.201 10.010 0 + 342.224 50.050 4 + 343.225 10.010 0 + 347.219 30.030 2 + 365.229 120.120 11 + 366.233 20.020 1 + 383.239 130.130 12 + 384.243 20.020 1 + 401.250 10.010 0 + 408.271 100.100 9 + 409.273 20.020 1 + 444.292 10.010 0 + 464.296 60.060 5 + 465.300 10.010 0 + 482.307 60.060 5 + 483.310 10.010 0 + 500.318 80.080 7 + 501.321 20.020 1 + 522.338 1341.341 133 + 523.341 370.370 36 + 524.344 50.050 4 + 540.349 1021.021 101 + 541.352 280.280 27 + 542.356 40.040 3 + 558.360 2092.092 208 + 559.362 620.621 61 + 560.365 90.090 8 + 574.354 10.010 0 + 576.370 10000.000 999 + 576.928 10.010 0 + 577.374 2792.793 278 + 578.376 390.390 38 + 579.379 20.020 1 + 698.441 110.110 10 + 699.445 40.040 3 + 716.452 190.190 18 + 717.456 70.070 6 + 718.460 10.010 0 + 734.463 1011.011 100 + 735.466 370.370 36 + 736.468 70.070 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005804.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005804.txt new file mode 100644 index 0000000..4511b18 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005804.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-IPB_Halle-PB005804 +RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Erythromycin +CH$NAME: (2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C37H67NO13 +CH$EXACT_MASS: 733.46124 +CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O +CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: PUBCHEM CID:12560 +CH$LINK: COMPTOX DTXSID4022991 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0900020000-595b522fe60bb668626a +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 116.071 60.060 5 + 116.105 80.080 7 + 123.079 70.070 6 + 127.074 50.050 4 + 140.105 10.010 0 + 158.005 10.010 0 + 158.116 10000.000 999 + 159.119 820.821 81 + 160.121 40.040 3 + 176.126 60.060 5 + 177.127 10.010 0 + 233.151 430.430 42 + 234.154 50.050 4 + 245.187 10.010 0 + 251.161 20.020 1 + 263.197 10.010 0 + 269.172 10.010 0 + 272.182 50.050 4 + 284.182 20.020 1 + 286.199 30.030 2 + 289.176 100.100 9 + 290.180 10.010 0 + 307.187 90.090 8 + 308.190 10.010 0 + 316.209 30.030 2 + 325.197 80.080 7 + 326.199 10.010 0 + 342.224 170.170 16 + 343.226 30.030 2 + 347.218 50.050 4 + 348.220 10.010 0 + 360.232 10.010 0 + 365.228 120.120 11 + 366.231 20.020 1 + 383.238 60.060 5 + 384.243 10.010 0 + 408.269 290.290 28 + 409.273 70.070 6 + 444.291 20.020 1 + 464.295 120.120 11 + 465.299 30.030 2 + 482.306 40.040 3 + 483.310 10.010 0 + 500.315 30.030 2 + 522.337 450.450 44 + 523.340 130.130 12 + 524.342 10.010 0 + 540.348 300.300 29 + 541.350 90.090 8 + 542.353 10.010 0 + 558.358 450.450 44 + 559.361 140.140 13 + 560.363 20.020 1 + 574.355 10.010 0 + 576.368 1541.542 153 + 577.372 470.470 46 + 578.373 70.070 6 + 734.459 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005805.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005805.txt new file mode 100644 index 0000000..b525500 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005805.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-IPB_Halle-PB005805 +RECORD_TITLE: Rifampicin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2361 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rifampicin +CH$NAME: 5,6,9,17,19,21-Hexahydroxy-23-methoxy- 2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl- 1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca- [1,11,13]trienimino)-naphtho[2,1-b]furan- 1,11(2H)-dion-21-acetat +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C43H58N4O12 +CH$EXACT_MASS: 822.40512 +CH$SMILES: C[C@H]1/C=C/C=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C +CH$IUPAC: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +CH$LINK: INCHIKEY JQXXHWHPUNPDRT-WLSIYKJHSA-N +CH$LINK: PUBCHEM CID:135398735 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0000000390-491cc3b526a65f0cb955 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 151.075 10.010 0 + 163.111 10.010 0 + 179.104 30.030 2 + 191.106 10.010 0 + 209.114 10.010 0 + 269.187 10.010 0 + 271.164 10.010 0 + 279.172 10.010 0 + 289.175 20.020 1 + 297.181 70.070 6 + 315.192 70.070 6 + 333.200 60.060 5 + 334.208 10.010 0 + 375.215 20.020 1 + 397.146 120.120 11 + 398.152 30.030 2 + 399.162 270.270 26 + 400.163 40.040 3 + 437.142 20.020 1 + 519.217 20.020 1 + 789.361 200.200 19 + 790.366 90.090 8 + 791.377 4414.415 440 + 791.787 20.020 1 + 792.380 1781.782 177 + 792.659 10.010 0 + 792.945 10.010 0 + 793.384 350.350 34 + 793.824 10.010 0 + 794.380 20.020 1 + 818.888 10.010 0 + 819.069 10.010 0 + 821.387 590.591 58 + 821.545 10.010 0 + 822.393 360.360 35 + 822.567 10.010 0 + 822.752 20.020 1 + 823.012 10.010 0 + 823.404 10000.000 999 + 823.592 60.060 5 + 824.035 10.010 0 + 824.173 20.020 1 + 824.407 4564.565 455 + 824.825 10.010 0 + 825.180 10.010 0 + 825.408 990.991 98 + 825.595 20.020 1 + 825.803 10.010 0 + 826.067 10.010 0 + 826.410 90.090 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005806.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005806.txt new file mode 100644 index 0000000..5547cc0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005806.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-IPB_Halle-PB005806 +RECORD_TITLE: Rifampicin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2361 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rifampicin +CH$NAME: 5,6,9,17,19,21-Hexahydroxy-23-methoxy- 2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl- 1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca- [1,11,13]trienimino)-naphtho[2,1-b]furan- 1,11(2H)-dion-21-acetat +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C43H58N4O12 +CH$EXACT_MASS: 822.40512 +CH$SMILES: C[C@H]1/C=C/C=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C +CH$IUPAC: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +CH$LINK: INCHIKEY JQXXHWHPUNPDRT-WLSIYKJHSA-N +CH$LINK: PUBCHEM CID:135398735 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0006-0002000920-993972cb71083f108748 +PK$NUM_PEAK: 117 +PK$PEAK: m/z int. rel.int. + 123.079 20.020 1 + 137.095 20.020 1 + 139.074 10.010 0 + 145.099 10.010 0 + 147.115 20.020 1 + 151.073 170.170 16 + 152.077 10.010 0 + 153.090 20.020 1 + 155.107 20.020 1 + 159.118 10.010 0 + 161.095 30.030 2 + 163.110 120.120 11 + 165.125 20.020 1 + 173.099 10.010 0 + 175.109 20.020 1 + 177.124 20.020 1 + 179.105 200.200 19 + 180.107 10.010 0 + 181.119 10.010 0 + 191.106 70.070 6 + 193.120 20.020 1 + 201.123 30.030 2 + 203.139 10.010 0 + 207.103 10.010 0 + 209.117 130.130 12 + 211.126 10.010 0 + 213.125 10.010 0 + 217.149 10.010 0 + 219.136 60.060 5 + 220.138 10.010 0 + 221.152 10.010 0 + 231.135 30.030 2 + 233.147 10.010 0 + 235.132 10.010 0 + 237.142 20.020 1 + 239.137 10.010 0 + 243.169 10.010 0 + 249.144 30.030 2 + 251.174 30.030 2 + 253.156 20.020 1 + 255.152 10.010 0 + 259.162 20.020 1 + 261.171 30.030 2 + 269.187 80.080 7 + 271.165 100.100 9 + 277.180 10.010 0 + 279.171 110.110 10 + 280.177 10.010 0 + 281.174 10.010 0 + 287.200 30.030 2 + 289.176 150.150 14 + 290.181 30.030 2 + 297.180 430.430 42 + 298.184 60.060 5 + 299.061 10.010 0 + 315.192 550.551 54 + 316.195 90.090 8 + 317.199 10.010 0 + 331.186 10.010 0 + 333.202 400.400 39 + 334.204 60.060 5 + 375.212 180.180 17 + 376.215 40.040 3 + 380.122 20.020 1 + 393.226 10.010 0 + 397.146 360.360 35 + 398.151 140.140 13 + 399.162 1881.882 187 + 400.164 360.360 35 + 401.167 40.040 3 + 415.159 20.020 1 + 423.159 10.010 0 + 425.140 10.010 0 + 437.141 50.050 4 + 438.142 10.010 0 + 451.298 10.010 0 + 452.306 10.010 0 + 519.217 60.060 5 + 520.222 20.020 1 + 521.233 10.010 0 + 523.177 10.010 0 + 541.189 10.010 0 + 667.290 30.030 2 + 668.292 10.010 0 + 729.340 10.010 0 + 731.356 50.050 4 + 732.362 20.020 1 + 773.368 10.010 0 + 789.362 370.370 36 + 789.573 10.010 0 + 790.364 210.210 20 + 790.580 10.010 0 + 790.806 10.010 0 + 791.377 10000.000 999 + 791.843 10.010 0 + 792.019 10.010 0 + 792.135 10.010 0 + 792.380 4274.274 426 + 792.725 10.010 0 + 792.869 10.010 0 + 792.982 10.010 0 + 793.167 10.010 0 + 793.383 920.921 91 + 793.536 20.020 1 + 794.385 80.080 7 + 805.393 10.010 0 + 821.387 220.220 21 + 821.592 10.010 0 + 822.391 140.140 13 + 822.576 10.010 0 + 823.403 2892.893 288 + 823.986 10.010 0 + 824.407 1341.341 133 + 824.859 10.010 0 + 825.406 320.320 31 + 825.558 10.010 0 + 826.409 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005807.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005807.txt new file mode 100644 index 0000000..8ff9d4a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005807.txt @@ -0,0 +1,278 @@ +ACCESSION: MSBNK-IPB_Halle-PB005807 +RECORD_TITLE: Rifampicin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2361 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rifampicin +CH$NAME: 5,6,9,17,19,21-Hexahydroxy-23-methoxy- 2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl- 1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca- [1,11,13]trienimino)-naphtho[2,1-b]furan- 1,11(2H)-dion-21-acetat +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C43H58N4O12 +CH$EXACT_MASS: 822.40512 +CH$SMILES: C[C@H]1/C=C/C=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C +CH$IUPAC: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 +CH$LINK: INCHIKEY JQXXHWHPUNPDRT-WLSIYKJHSA-N +CH$LINK: PUBCHEM CID:135398735 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0005-0359100600-5cdac2c5c876ed1e5f96 +PK$NUM_PEAK: 251 +PK$PEAK: m/z int. rel.int. + 109.061 10.010 0 + 119.083 40.040 3 + 121.063 10.010 0 + 121.100 50.050 4 + 123.079 140.140 13 + 124.083 10.010 0 + 125.096 50.050 4 + 131.083 10.010 0 + 133.099 70.070 6 + 135.080 110.110 10 + 135.113 40.040 3 + 137.094 210.210 20 + 138.097 20.020 1 + 139.074 60.060 5 + 141.089 10.010 0 + 143.082 10.010 0 + 145.099 100.100 9 + 146.104 10.010 0 + 147.115 170.170 16 + 148.118 10.010 0 + 149.058 10.010 0 + 149.095 10.010 0 + 149.129 40.040 3 + 151.074 1401.401 139 + 152.077 120.120 11 + 153.089 190.190 18 + 154.097 10.010 0 + 155.104 130.130 12 + 156.107 10.010 0 + 157.098 50.050 4 + 159.114 170.170 16 + 160.117 20.020 1 + 161.094 240.240 23 + 162.100 30.030 2 + 163.110 820.821 81 + 164.113 80.080 7 + 165.124 180.180 17 + 166.128 10.010 0 + 167.068 20.020 1 + 169.087 20.020 1 + 171.113 40.040 3 + 173.097 230.230 22 + 174.101 20.020 1 + 175.111 260.260 25 + 176.115 30.030 2 + 177.123 170.170 16 + 178.129 20.020 1 + 179.104 1481.481 147 + 180.108 150.150 14 + 181.118 90.090 8 + 183.132 70.070 6 + 185.127 80.080 7 + 187.121 20.020 1 + 187.142 30.030 2 + 189.091 40.040 3 + 189.123 10.010 0 + 191.104 690.691 68 + 192.107 70.070 6 + 193.120 220.220 21 + 194.125 20.020 1 + 195.129 40.040 3 + 197.128 20.020 1 + 198.138 20.020 1 + 199.143 60.060 5 + 200.152 30.030 2 + 201.125 230.230 22 + 202.127 30.030 2 + 203.138 130.130 12 + 205.122 40.040 3 + 207.101 40.040 3 + 209.115 910.911 90 + 210.118 100.100 9 + 211.126 80.080 7 + 212.138 10.010 0 + 213.126 90.090 8 + 214.126 10.010 0 + 215.140 80.080 7 + 216.147 10.010 0 + 217.132 110.110 10 + 218.158 10.010 0 + 219.135 490.490 48 + 220.137 80.080 7 + 221.135 90.090 8 + 222.145 20.020 1 + 223.138 60.060 5 + 224.144 10.010 0 + 225.158 70.070 6 + 226.146 10.010 0 + 227.136 80.080 7 + 228.139 10.010 0 + 229.126 20.020 1 + 231.135 310.310 30 + 232.139 30.030 2 + 233.148 80.080 7 + 235.132 90.090 8 + 236.137 20.020 1 + 237.141 180.180 17 + 238.148 20.020 1 + 239.140 70.070 6 + 240.143 10.010 0 + 241.156 70.070 6 + 241.183 20.020 1 + 242.148 10.010 0 + 242.195 10.010 0 + 243.169 90.090 8 + 244.172 20.020 1 + 245.151 30.030 2 + 246.146 10.010 0 + 247.135 30.030 2 + 249.145 140.140 13 + 250.143 30.030 2 + 251.175 190.190 18 + 252.178 30.030 2 + 253.154 160.160 15 + 254.157 30.030 2 + 255.155 90.090 8 + 256.163 20.020 1 + 257.150 60.060 5 + 258.152 10.010 0 + 259.167 90.090 8 + 260.168 10.010 0 + 261.171 170.170 16 + 262.176 30.030 2 + 263.164 10.010 0 + 264.146 20.020 1 + 265.143 20.020 1 + 267.170 20.020 1 + 269.186 510.510 50 + 270.190 90.090 8 + 271.166 510.510 50 + 272.169 90.090 8 + 273.178 60.060 5 + 274.181 10.010 0 + 275.164 10.010 0 + 277.176 70.070 6 + 278.177 10.010 0 + 279.170 760.761 75 + 280.172 140.140 13 + 281.171 100.100 9 + 282.170 10.010 0 + 285.181 60.060 5 + 286.183 10.010 0 + 287.197 320.320 31 + 288.201 60.060 5 + 289.175 780.781 77 + 290.179 140.140 13 + 291.183 10.010 0 + 297.047 20.020 1 + 297.180 2542.543 253 + 297.304 10.010 0 + 298.053 10.010 0 + 298.184 430.430 42 + 299.062 70.070 6 + 299.187 50.050 4 + 300.067 10.010 0 + 303.190 20.020 1 + 305.202 10.010 0 + 311.182 10.010 0 + 313.175 10.010 0 + 315.191 3023.023 301 + 316.195 580.581 57 + 317.198 60.060 5 + 329.213 10.010 0 + 331.188 10.010 0 + 333.202 1801.802 179 + 334.205 350.350 34 + 335.207 30.030 2 + 347.215 30.030 2 + 349.196 30.030 2 + 354.100 10.010 0 + 357.201 80.080 7 + 358.207 10.010 0 + 365.228 10.010 0 + 375.212 890.891 88 + 376.213 210.210 20 + 377.217 20.020 1 + 379.133 20.020 1 + 380.120 100.100 9 + 381.124 10.010 0 + 382.135 10.010 0 + 384.146 10.010 0 + 393.221 60.060 5 + 394.223 10.010 0 + 397.145 1351.351 134 + 398.150 610.611 60 + 398.693 10.010 0 + 398.824 10.010 0 + 399.161 10000.000 999 + 399.652 10.010 0 + 399.770 10.010 0 + 399.861 10.010 0 + 400.164 1941.942 193 + 401.166 210.210 20 + 402.166 10.010 0 + 406.126 10.010 0 + 407.229 10.010 0 + 408.233 10.010 0 + 415.153 60.060 5 + 416.157 10.010 0 + 419.118 20.020 1 + 421.133 10.010 0 + 423.158 10.010 0 + 425.143 10.010 0 + 429.174 10.010 0 + 437.140 100.100 9 + 438.144 30.030 2 + 451.303 10.010 0 + 452.305 30.030 2 + 453.310 10.010 0 + 474.146 10.010 0 + 519.218 110.110 10 + 520.218 40.040 3 + 521.234 30.030 2 + 522.232 10.010 0 + 523.172 50.050 4 + 541.188 30.030 2 + 549.231 20.020 1 + 607.273 10.010 0 + 658.258 10.010 0 + 667.289 90.090 8 + 668.289 40.040 3 + 676.267 30.030 2 + 711.325 20.020 1 + 729.341 30.030 2 + 730.341 10.010 0 + 731.353 130.130 12 + 732.358 50.050 4 + 763.374 10.010 0 + 771.352 10.010 0 + 772.349 10.010 0 + 773.364 30.030 2 + 774.374 20.020 1 + 787.569 10.010 0 + 789.359 310.310 30 + 790.364 190.190 18 + 790.775 10.010 0 + 791.375 8678.679 866 + 791.898 10.010 0 + 792.102 20.020 1 + 792.379 3833.834 382 + 792.729 20.020 1 + 793.381 830.831 82 + 793.572 10.010 0 + 793.981 10.010 0 + 794.388 60.060 5 + 805.392 10.010 0 + 821.387 40.040 3 + 822.394 30.030 2 + 823.403 340.340 33 + 824.405 160.160 15 + 825.390 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005821.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005821.txt new file mode 100644 index 0000000..632a054 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005821.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-IPB_Halle-PB005821 +RECORD_TITLE: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2381 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3,4,5-Trimethoxycinnamic acid +CH$NAME: (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H14O5 +CH$EXACT_MASS: 238.08412 +CH$SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O +CH$IUPAC: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +CH$LINK: INCHIKEY YTFVRYKNXDADBI-SNAWJCMRSA-N +CH$LINK: PUBCHEM CID:735755 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0190000000-a53a43c16d61d22ba5fd +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 147.042 20.020 1 + 148.050 10.010 0 + 149.057 10.010 0 + 161.057 10.010 0 + 162.065 60.060 5 + 163.070 50.050 4 + 164.077 10.010 0 + 165.087 10.010 0 + 167.068 20.020 1 + 169.083 60.060 5 + 175.037 10.010 0 + 176.044 10.010 0 + 177.052 30.030 2 + 178.060 60.060 5 + 179.067 40.040 3 + 180.075 20.020 1 + 189.052 50.050 4 + 190.060 530.530 52 + 191.035 220.220 21 + 192.038 30.030 2 + 193.083 420.420 41 + 194.087 30.030 2 + 195.099 50.050 4 + 197.078 130.130 12 + 198.082 10.010 0 + 205.047 20.020 1 + 206.054 580.581 57 + 207.060 100.100 9 + 208.070 310.310 30 + 209.075 50.050 4 + 220.907 10.010 0 + 221.078 10000.000 999 + 222.081 920.921 91 + 223.080 40.040 3 + 224.064 60.060 5 + 239.088 1161.161 115 + 240.091 110.110 10 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005822.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005822.txt new file mode 100644 index 0000000..52401c4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005822.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-IPB_Halle-PB005822 +RECORD_TITLE: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2381 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3,4,5-Trimethoxycinnamic acid +CH$NAME: (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H14O5 +CH$EXACT_MASS: 238.08412 +CH$SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O +CH$IUPAC: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +CH$LINK: INCHIKEY YTFVRYKNXDADBI-SNAWJCMRSA-N +CH$LINK: PUBCHEM CID:735755 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00dl-0970000000-e99d426adbbcf08b402b +PK$NUM_PEAK: 75 +PK$PEAK: m/z int. rel.int. + 118.039 20.020 1 + 119.047 30.030 2 + 121.064 30.030 2 + 123.042 10.010 0 + 130.040 70.070 6 + 131.047 70.070 6 + 132.055 60.060 5 + 133.062 120.120 11 + 134.069 30.030 2 + 135.042 160.160 15 + 136.048 40.040 3 + 137.058 20.020 1 + 138.066 90.090 8 + 139.073 40.040 3 + 144.055 20.020 1 + 145.029 20.020 1 + 146.036 40.040 3 + 147.042 570.571 56 + 148.049 230.230 22 + 149.058 250.250 24 + 150.065 160.160 15 + 151.073 60.060 5 + 154.060 130.130 12 + 155.065 10.010 0 + 158.035 20.020 1 + 159.042 40.040 3 + 160.050 160.160 15 + 161.058 260.260 25 + 162.066 1111.111 110 + 163.040 960.961 95 + 164.047 110.110 10 + 164.073 40.040 3 + 165.058 70.070 6 + 165.083 70.070 6 + 166.061 10.010 0 + 167.068 240.240 23 + 168.071 20.020 1 + 169.084 430.430 42 + 170.088 30.030 2 + 172.048 10.010 0 + 173.022 10.010 0 + 174.029 150.150 14 + 175.037 510.510 50 + 176.045 440.440 43 + 177.053 620.621 61 + 178.060 1431.431 142 + 179.067 310.310 30 + 180.075 160.160 15 + 181.076 10.010 0 + 182.056 10.010 0 + 188.045 90.090 8 + 189.052 350.350 34 + 190.060 4704.705 469 + 191.034 2942.943 293 + 192.038 350.350 34 + 193.084 2982.983 297 + 194.087 300.300 29 + 195.098 100.100 9 + 196.101 10.010 0 + 197.079 250.250 24 + 198.082 20.020 1 + 205.047 180.180 17 + 206.055 4004.004 399 + 207.060 480.480 47 + 208.071 1471.471 146 + 209.074 220.220 21 + 210.077 10.010 0 + 220.929 10.010 0 + 221.078 10000.000 999 + 222.082 1031.031 102 + 223.076 50.050 4 + 224.065 250.250 24 + 225.068 20.020 1 + 239.088 450.450 44 + 240.092 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005823.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005823.txt new file mode 100644 index 0000000..7e8be12 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005823.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-IPB_Halle-PB005823 +RECORD_TITLE: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2381 +COMMENT: CONFIDENCE confident structure +CH$NAME: 3,4,5-Trimethoxycinnamic acid +CH$NAME: (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H14O5 +CH$EXACT_MASS: 238.08412 +CH$SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O +CH$IUPAC: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ +CH$LINK: INCHIKEY YTFVRYKNXDADBI-SNAWJCMRSA-N +CH$LINK: PUBCHEM CID:735755 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-01ox-0910000000-eb35950d925bbd52e2e7 +PK$NUM_PEAK: 106 +PK$PEAK: m/z int. rel.int. + 102.044 10.010 0 + 107.047 30.030 2 + 115.052 50.050 4 + 116.059 10.010 0 + 117.032 40.040 3 + 117.070 10.010 0 + 118.040 190.190 18 + 119.048 390.390 38 + 120.053 90.090 8 + 121.063 440.440 43 + 122.069 90.090 8 + 123.043 110.110 10 + 124.051 40.040 3 + 125.058 30.030 2 + 129.033 70.070 6 + 130.040 840.841 83 + 131.047 830.831 82 + 132.055 760.761 75 + 133.030 680.681 67 + 133.060 680.681 67 + 134.036 70.070 6 + 134.068 210.210 20 + 135.042 2182.182 217 + 136.048 280.280 27 + 137.058 200.200 19 + 138.066 650.651 64 + 139.039 10.010 0 + 139.072 220.220 21 + 140.040 10.010 0 + 142.038 20.020 1 + 144.055 100.100 9 + 145.027 280.280 27 + 146.035 390.390 38 + 147.042 5065.065 505 + 148.049 1521.522 151 + 149.058 1811.812 180 + 150.065 830.831 82 + 151.073 230.230 22 + 152.048 90.090 8 + 153.054 40.040 3 + 154.061 580.581 57 + 155.063 30.030 2 + 157.026 10.010 0 + 158.035 160.160 15 + 159.042 290.290 28 + 160.050 1261.261 125 + 161.057 1621.622 161 + 162.066 4774.775 476 + 162.270 10.010 0 + 162.944 10.010 0 + 163.038 10000.000 999 + 163.186 10.010 0 + 163.351 10.010 0 + 163.467 10.010 0 + 164.043 930.931 92 + 164.080 20.020 1 + 165.054 590.591 58 + 166.058 70.070 6 + 167.068 530.530 52 + 168.073 60.060 5 + 169.084 850.851 84 + 170.035 20.020 1 + 170.086 70.070 6 + 172.049 40.040 3 + 173.021 130.130 12 + 174.030 490.490 48 + 175.037 3873.874 386 + 176.044 1841.842 183 + 177.053 2902.903 289 + 177.143 10.010 0 + 178.060 6076.076 606 + 178.199 10.010 0 + 179.066 1171.171 116 + 180.075 260.260 25 + 181.050 100.100 9 + 182.056 80.080 7 + 187.038 90.090 8 + 188.045 440.440 43 + 189.053 540.540 53 + 190.061 8958.959 894 + 190.382 10.010 0 + 190.454 10.010 0 + 190.898 10.010 0 + 191.033 8618.618 860 + 191.268 10.010 0 + 192.037 1031.031 102 + 193.083 4924.925 491 + 194.087 600.601 59 + 195.068 10.010 0 + 195.094 50.050 4 + 196.066 10.010 0 + 197.079 150.150 14 + 198.079 10.010 0 + 205.047 830.831 82 + 206.055 6006.006 599 + 207.060 790.791 78 + 208.071 2352.352 234 + 208.261 10.010 0 + 209.065 300.300 29 + 210.067 20.020 1 + 221.078 3623.624 361 + 222.082 430.430 42 + 223.069 30.030 2 + 224.066 260.260 25 + 225.068 30.030 2 + 239.090 80.080 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005841.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005841.txt new file mode 100644 index 0000000..8db6d46 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005841.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB005841 +RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cinchonine +CH$NAME: (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl)-quinolin-4-ylmethanol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C19H22N2O +CH$EXACT_MASS: 294.17321 +CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O +CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 +CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N +CH$LINK: PUBCHEM CID:90454 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0090000000-b83a007e04ce7afb5bf3 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 234.124 10.010 0 + 277.166 170.170 16 + 278.170 20.020 1 + 294.969 10.010 0 + 295.176 10000.000 999 + 296.180 1511.512 150 + 297.183 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005842.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005842.txt new file mode 100644 index 0000000..856e64b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005842.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-IPB_Halle-PB005842 +RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cinchonine +CH$NAME: (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl)-quinolin-4-ylmethanol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C19H22N2O +CH$EXACT_MASS: 294.17321 +CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O +CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 +CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N +CH$LINK: PUBCHEM CID:90454 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0090000000-b37e53ebc4c98fbfdc7e +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 130.063 30.030 2 + 156.079 10.010 0 + 166.120 20.020 1 + 168.079 10.010 0 + 206.095 10.010 0 + 222.118 10.010 0 + 223.120 30.030 2 + 234.124 50.050 4 + 235.123 30.030 2 + 236.132 20.020 1 + 246.123 10.010 0 + 248.139 30.030 2 + 249.136 10.010 0 + 252.136 20.020 1 + 266.154 10.010 0 + 267.180 10.010 0 + 277.166 870.871 86 + 278.169 120.120 11 + 294.915 10.010 0 + 294.991 10.010 0 + 295.176 10000.000 999 + 295.485 10.010 0 + 296.179 1431.431 142 + 297.182 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005843.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005843.txt new file mode 100644 index 0000000..5b0d381 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005843.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-IPB_Halle-PB005843 +RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cinchonine +CH$NAME: (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl)-quinolin-4-ylmethanol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C19H22N2O +CH$EXACT_MASS: 294.17321 +CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O +CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 +CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N +CH$LINK: PUBCHEM CID:90454 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0090000000-08e4d72d6ed8b898c3c8 +PK$NUM_PEAK: 79 +PK$PEAK: m/z int. rel.int. + 122.096 10.010 0 + 124.110 10.010 0 + 130.063 190.190 18 + 131.067 10.010 0 + 132.078 20.020 1 + 134.094 50.050 4 + 135.102 10.010 0 + 136.108 50.050 4 + 138.126 20.020 1 + 142.063 70.070 6 + 143.069 50.050 4 + 144.078 60.060 5 + 154.063 90.090 8 + 155.071 10.010 0 + 156.079 120.120 11 + 157.083 10.010 0 + 158.059 10.010 0 + 159.067 20.020 1 + 166.063 20.020 1 + 166.120 90.090 8 + 167.070 20.020 1 + 168.078 160.160 15 + 169.077 60.060 5 + 170.091 20.020 1 + 171.093 10.010 0 + 172.075 40.040 3 + 180.078 60.060 5 + 181.076 20.020 1 + 182.093 10.010 0 + 183.089 30.030 2 + 184.075 20.020 1 + 192.079 10.010 0 + 194.093 30.030 2 + 195.094 20.020 1 + 196.108 50.050 4 + 197.104 80.080 7 + 198.110 10.010 0 + 204.077 20.020 1 + 205.084 10.010 0 + 206.093 50.050 4 + 207.096 30.030 2 + 208.108 60.060 5 + 209.107 40.040 3 + 210.118 20.020 1 + 214.119 10.010 0 + 217.084 10.010 0 + 218.094 30.030 2 + 219.098 40.040 3 + 220.108 60.060 5 + 221.106 60.060 5 + 222.117 110.110 10 + 223.119 180.180 17 + 224.131 50.050 4 + 231.102 10.010 0 + 232.107 40.040 3 + 233.110 20.020 1 + 234.124 250.250 24 + 235.121 200.200 19 + 236.132 170.170 16 + 237.134 20.020 1 + 238.151 20.020 1 + 246.124 50.050 4 + 247.125 20.020 1 + 248.139 160.160 15 + 249.137 70.070 6 + 250.149 20.020 1 + 252.133 80.080 7 + 253.134 10.010 0 + 260.139 10.010 0 + 265.165 10.010 0 + 266.151 50.050 4 + 267.178 40.040 3 + 275.151 20.020 1 + 277.165 2802.803 279 + 278.168 450.450 44 + 295.175 10000.000 999 + 295.511 10.010 0 + 296.179 1501.502 149 + 297.183 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005844.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005844.txt new file mode 100644 index 0000000..127d9a1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005844.txt @@ -0,0 +1,328 @@ +ACCESSION: MSBNK-IPB_Halle-PB005844 +RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2401 +COMMENT: CONFIDENCE confident structure +CH$NAME: Cinchonine +CH$NAME: (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl)-quinolin-4-ylmethanol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C19H22N2O +CH$EXACT_MASS: 294.17321 +CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O +CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 +CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N +CH$LINK: PUBCHEM CID:90454 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-069v-0980000000-7f7e6c715b0f97acf5bd +PK$NUM_PEAK: 301 +PK$PEAK: m/z int. rel.int. + 100.495 10.010 0 + 104.023 20.020 1 + 110.104 10.010 0 + 115.007 10.010 0 + 115.052 500.500 49 + 116.058 30.030 2 + 116.069 10.010 0 + 117.052 120.120 11 + 117.068 60.060 5 + 117.688 10.010 0 + 117.766 10.010 0 + 118.064 130.130 12 + 119.069 30.030 2 + 119.082 10.010 0 + 120.078 350.350 34 + 121.062 10.010 0 + 121.086 60.060 5 + 122.094 160.160 15 + 123.095 30.030 2 + 124.109 170.170 16 + 124.122 50.050 4 + 125.116 10.010 0 + 127.052 20.020 1 + 128.048 1201.201 119 + 129.038 20.020 1 + 129.058 540.540 53 + 129.130 10.010 0 + 130.063 7287.287 727 + 130.123 20.020 1 + 131.065 640.641 63 + 132.043 10.010 0 + 132.079 430.430 42 + 132.106 10.010 0 + 132.902 10.010 0 + 133.047 60.060 5 + 133.087 30.030 2 + 133.965 10.010 0 + 134.094 1511.512 150 + 135.100 320.320 31 + 136.111 720.721 71 + 137.114 40.040 3 + 138.124 190.190 18 + 138.537 10.010 0 + 139.027 20.020 1 + 139.063 10.010 0 + 140.051 170.170 16 + 140.095 10.010 0 + 141.055 40.040 3 + 141.384 10.010 0 + 142.012 20.020 1 + 142.063 5265.265 525 + 142.136 10.010 0 + 143.070 3313.313 330 + 143.273 10.010 0 + 144.077 1981.982 197 + 145.057 30.030 2 + 145.081 160.160 15 + 145.395 10.010 0 + 146.060 180.180 17 + 146.087 60.060 5 + 146.113 10.010 0 + 148.067 10.010 0 + 148.106 40.040 3 + 151.048 10.010 0 + 152.060 50.050 4 + 152.104 20.020 1 + 152.740 10.010 0 + 153.070 30.030 2 + 153.173 10.010 0 + 154.063 3773.774 376 + 154.091 20.020 1 + 155.069 1241.241 123 + 156.047 20.020 1 + 156.078 5305.305 529 + 157.042 10.010 0 + 157.080 650.651 64 + 157.117 10.010 0 + 157.693 10.010 0 + 158.058 690.691 68 + 158.079 10.010 0 + 158.114 40.040 3 + 159.066 1251.251 124 + 159.459 20.020 1 + 160.071 140.140 13 + 161.074 10.010 0 + 164.100 10.010 0 + 165.072 50.050 4 + 166.064 1391.391 138 + 166.120 630.631 62 + 166.217 20.020 1 + 166.270 10.010 0 + 167.071 4084.084 407 + 167.134 30.030 2 + 167.990 10.010 0 + 168.078 6456.457 644 + 168.143 10.010 0 + 168.181 30.030 2 + 168.210 10.010 0 + 168.726 10.010 0 + 169.078 1721.722 171 + 170.062 200.200 19 + 170.089 520.520 51 + 170.148 10.010 0 + 171.089 320.320 31 + 171.115 10.010 0 + 172.075 1611.612 160 + 172.101 20.020 1 + 173.081 100.100 9 + 179.073 220.220 21 + 179.897 10.010 0 + 180.079 2792.793 278 + 180.143 10.010 0 + 180.425 10.010 0 + 181.078 2062.062 205 + 181.147 10.010 0 + 181.369 10.010 0 + 181.764 20.020 1 + 182.088 1431.431 142 + 182.195 10.010 0 + 183.086 970.971 96 + 183.107 30.030 2 + 184.074 1701.702 169 + 184.120 30.030 2 + 184.139 10.010 0 + 185.080 200.200 19 + 185.111 50.050 4 + 186.093 90.090 8 + 187.015 10.010 0 + 187.546 10.010 0 + 190.454 10.010 0 + 191.073 320.320 31 + 191.189 10.010 0 + 192.078 690.691 68 + 192.137 10.010 0 + 192.753 20.020 1 + 193.085 850.851 84 + 193.147 10.010 0 + 194.092 1691.692 168 + 195.094 950.951 94 + 196.106 1341.341 133 + 196.171 10.010 0 + 197.104 920.921 91 + 197.255 10.010 0 + 198.090 80.080 7 + 198.117 30.030 2 + 199.095 10.010 0 + 199.127 10.010 0 + 200.095 20.020 1 + 202.068 10.010 0 + 203.068 100.100 9 + 204.078 2182.182 217 + 204.145 30.030 2 + 205.085 1081.081 107 + 205.177 10.010 0 + 205.239 10.010 0 + 205.437 10.010 0 + 206.091 2352.352 234 + 206.182 10.010 0 + 206.253 10.010 0 + 207.094 1311.311 130 + 207.157 10.010 0 + 207.942 10.010 0 + 207.994 10.010 0 + 208.106 1361.361 135 + 208.140 10.010 0 + 208.194 10.010 0 + 208.932 10.010 0 + 209.077 10.010 0 + 209.106 1101.101 109 + 209.169 10.010 0 + 210.112 500.500 49 + 210.148 10.010 0 + 211.113 150.150 14 + 212.104 160.160 15 + 213.098 20.020 1 + 213.895 10.010 0 + 214.062 10.010 0 + 214.118 230.230 22 + 215.083 30.030 2 + 215.167 10.010 0 + 216.077 190.190 18 + 216.954 10.010 0 + 217.087 900.901 89 + 217.120 10.010 0 + 218.091 2222.222 221 + 218.160 30.030 2 + 219.096 1941.942 193 + 220.104 2132.132 212 + 221.105 3013.013 300 + 221.175 40.040 3 + 221.205 20.020 1 + 221.237 20.020 1 + 221.392 10.010 0 + 222.114 2662.663 265 + 222.186 20.020 1 + 222.984 20.020 1 + 223.118 2212.212 220 + 224.130 590.591 58 + 224.155 20.020 1 + 225.142 60.060 5 + 225.176 10.010 0 + 226.149 10.010 0 + 228.079 10.010 0 + 229.089 10.010 0 + 229.612 20.020 1 + 230.094 330.330 32 + 231.099 390.390 38 + 232.107 1371.371 136 + 232.554 10.010 0 + 233.109 1181.181 117 + 233.223 30.030 2 + 233.605 10.010 0 + 234.123 3293.293 328 + 234.203 10.010 0 + 234.942 10.010 0 + 235.120 5215.215 520 + 235.223 60.060 5 + 236.065 10.010 0 + 236.129 2012.012 200 + 236.246 10.010 0 + 236.896 20.020 1 + 237.134 260.260 25 + 238.151 370.370 36 + 238.218 20.020 1 + 239.018 20.020 1 + 239.139 30.030 2 + 240.138 80.080 7 + 242.947 10.010 0 + 244.109 290.290 28 + 244.154 10.010 0 + 245.111 110.110 10 + 246.124 480.480 47 + 247.121 740.741 73 + 248.136 1641.642 163 + 249.138 820.821 81 + 250.142 220.220 21 + 251.105 10.010 0 + 251.149 40.040 3 + 251.915 30.030 2 + 252.133 660.661 65 + 252.349 10.010 0 + 252.912 20.020 1 + 252.950 10.010 0 + 253.140 70.070 6 + 254.906 10.010 0 + 256.652 10.010 0 + 258.118 20.020 1 + 258.919 10.010 0 + 259.115 10.010 0 + 260.132 80.080 7 + 260.194 10.010 0 + 261.133 330.330 32 + 261.332 10.010 0 + 261.925 10.010 0 + 262.140 160.160 15 + 263.149 50.050 4 + 264.129 10.010 0 + 265.167 130.130 12 + 266.118 20.020 1 + 266.151 500.500 49 + 267.168 160.160 15 + 268.897 10.010 0 + 271.103 10.010 0 + 271.562 20.020 1 + 272.168 10.010 0 + 274.902 10.010 0 + 275.149 250.250 24 + 276.127 10.010 0 + 276.156 50.050 4 + 276.901 10.010 0 + 277.165 10000.000 999 + 277.357 10.010 0 + 278.066 20.020 1 + 278.168 1571.572 156 + 278.231 20.020 1 + 279.156 10.010 0 + 293.158 10.010 0 + 295.176 9889.890 987 + 295.400 20.020 1 + 295.510 30.030 2 + 295.543 10.010 0 + 296.178 1781.782 177 + 296.259 10.010 0 + 296.313 10.010 0 + 296.345 20.020 1 + 296.812 20.020 1 + 309.897 10.010 0 + 312.364 10.010 0 + 332.598 10.010 0 + 370.432 10.010 0 + 381.019 10.010 0 + 386.889 10.010 0 + 423.405 20.020 1 + 459.538 10.010 0 + 470.372 10.010 0 + 522.975 10.010 0 + 548.796 20.020 1 + 611.149 10.010 0 + 672.206 10.010 0 + 727.625 10.010 0 + 858.741 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005861.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005861.txt new file mode 100644 index 0000000..33a81a9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005861.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB005861 +RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2421 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kinetin +CH$NAME: N-(furan-2-ylmethyl)-7H-purin-6-amine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H9N5O +CH$EXACT_MASS: 215.08071 +CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 +CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3830 +CH$LINK: COMPTOX DTXSID9035175 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0290000000-b940cd29b82e850fbde2 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 136.060 70.070 6 + 148.061 2122.122 211 + 149.062 130.130 12 + 173.068 140.140 13 + 174.072 10.010 0 + 188.091 410.410 40 + 189.094 30.030 2 + 198.076 30.030 2 + 216.086 10000.000 999 + 217.089 960.961 95 + 218.091 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005862.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005862.txt new file mode 100644 index 0000000..a7718a9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005862.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-IPB_Halle-PB005862 +RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2421 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kinetin +CH$NAME: N-(furan-2-ylmethyl)-7H-purin-6-amine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H9N5O +CH$EXACT_MASS: 215.08071 +CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 +CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3830 +CH$LINK: COMPTOX DTXSID9035175 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014j-0950000000-23164321e4dbcf56bfc8 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 119.034 110.110 10 + 121.050 80.080 7 + 135.066 70.070 6 + 136.060 1041.041 103 + 137.059 60.060 5 + 144.053 10.010 0 + 146.054 20.020 1 + 147.066 30.030 2 + 147.931 10.010 0 + 147.983 10.010 0 + 148.060 10000.000 999 + 149.062 750.751 74 + 159.063 20.020 1 + 160.062 20.020 1 + 161.080 90.090 8 + 162.076 70.070 6 + 171.065 200.200 19 + 172.063 50.050 4 + 173.068 1271.271 126 + 174.070 150.150 14 + 175.065 10.010 0 + 187.081 10.010 0 + 188.091 3053.053 304 + 189.093 330.330 32 + 198.075 250.250 24 + 199.067 40.040 3 + 201.061 40.040 3 + 215.857 10.010 0 + 215.963 10.010 0 + 216.086 9519.520 950 + 217.088 1081.081 107 + 218.094 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005863.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005863.txt new file mode 100644 index 0000000..7a4df63 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005863.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-IPB_Halle-PB005863 +RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2421 +COMMENT: CONFIDENCE confident structure +CH$NAME: Kinetin +CH$NAME: N-(furan-2-ylmethyl)-7H-purin-6-amine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H9N5O +CH$EXACT_MASS: 215.08071 +CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 +CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) +CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3830 +CH$LINK: COMPTOX DTXSID9035175 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-3bcaa7373b3d41fc3c53 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 119.035 580.581 57 + 120.041 40.040 3 + 121.049 380.380 37 + 122.051 10.010 0 + 134.065 20.020 1 + 135.065 320.320 31 + 136.060 1581.582 157 + 137.061 100.100 9 + 144.052 60.060 5 + 145.048 30.030 2 + 146.055 90.090 8 + 147.066 80.080 7 + 148.060 10000.000 999 + 148.131 20.020 1 + 149.062 670.671 66 + 159.067 50.050 4 + 160.066 40.040 3 + 161.080 220.220 21 + 162.078 130.130 12 + 171.065 590.591 58 + 172.061 250.250 24 + 173.067 1471.471 146 + 174.071 210.210 20 + 186.072 10.010 0 + 187.084 10.010 0 + 188.091 2102.102 209 + 189.095 210.210 20 + 197.067 20.020 1 + 198.076 240.240 23 + 199.071 30.030 2 + 201.063 30.030 2 + 216.086 1131.131 112 + 217.088 160.160 15 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005864.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005864.txt new file mode 100644 index 0000000..d330650 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005864.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB005864 +RECORD_TITLE: Laudanosine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Laudanosine +CH$NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C21H27NO4 +CH$EXACT_MASS: 357.19401 +CH$SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC +CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:15548 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0019000000-13cd7882f0de25fc26b2 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 151.074 10.020 0 + 189.089 30.060 2 + 206.115 1993.988 198 + 207.119 180.361 17 + 296.136 10.020 0 + 315.154 40.080 3 + 327.155 240.481 23 + 328.158 30.060 2 + 329.170 10.020 0 + 357.914 10.020 0 + 358.197 10000.000 999 + 359.200 1603.206 159 + 360.202 40.080 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005881.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005881.txt new file mode 100644 index 0000000..c4c78f2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005881.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-IPB_Halle-PB005881 +RECORD_TITLE: Laudanosine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Laudanosine +CH$NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C21H27NO4 +CH$EXACT_MASS: 357.19401 +CH$SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC +CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:15548 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0079000000-7c4d9c2e5dbc7053b062 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 151.074 270.270 26 + 152.076 10.010 0 + 158.072 10.010 0 + 165.089 120.120 11 + 166.092 10.010 0 + 174.067 40.040 3 + 177.087 10.010 0 + 188.103 10.010 0 + 189.089 630.631 62 + 190.090 90.090 8 + 191.096 30.030 2 + 192.100 10.010 0 + 203.104 10.010 0 + 205.979 10.010 0 + 206.115 10000.000 999 + 207.118 950.951 94 + 208.122 10.010 0 + 220.131 10.010 0 + 255.133 30.030 2 + 264.111 20.020 1 + 268.106 10.010 0 + 281.113 10.010 0 + 283.128 50.050 4 + 284.135 20.020 1 + 295.128 80.080 7 + 296.137 210.210 20 + 297.140 50.050 4 + 298.128 10.010 0 + 299.122 10.010 0 + 300.134 20.020 1 + 301.140 10.010 0 + 312.132 70.070 6 + 313.133 10.010 0 + 315.154 380.380 37 + 316.159 50.050 4 + 326.170 20.020 1 + 327.155 2262.262 225 + 328.159 380.380 37 + 329.170 100.100 9 + 330.175 10.010 0 + 341.171 20.020 1 + 343.173 10.010 0 + 358.197 9049.049 903 + 359.200 1551.552 154 + 360.203 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005882.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005882.txt new file mode 100644 index 0000000..3144969 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005882.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-IPB_Halle-PB005882 +RECORD_TITLE: Laudanosine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2441 +COMMENT: CONFIDENCE confident structure +CH$NAME: Laudanosine +CH$NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C21H27NO4 +CH$EXACT_MASS: 357.19401 +CH$SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC +CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 +CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:15548 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0394000000-234e708f1e5acd6c3706 +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 135.043 10.020 0 + 136.051 30.060 2 + 139.074 10.020 0 + 145.065 10.020 0 + 150.065 40.080 3 + 151.074 1182.365 117 + 152.077 80.160 7 + 158.071 90.180 8 + 159.077 30.060 2 + 162.088 10.020 0 + 163.074 20.040 1 + 165.089 450.902 44 + 166.093 30.060 2 + 173.081 10.020 0 + 174.066 210.421 20 + 175.074 30.060 2 + 176.090 10.020 0 + 177.088 60.120 5 + 178.088 10.020 0 + 179.102 10.020 0 + 188.102 30.060 2 + 189.089 1973.948 196 + 190.090 230.461 22 + 191.094 100.200 9 + 192.099 60.120 5 + 193.107 20.040 1 + 194.115 10.020 0 + 203.103 30.060 2 + 204.102 10.020 0 + 205.106 10.020 0 + 205.984 10.020 0 + 206.115 10000.000 999 + 207.118 981.964 97 + 208.121 20.040 1 + 220.131 30.060 2 + 223.108 20.040 1 + 224.117 30.060 2 + 240.112 20.040 1 + 241.118 10.020 0 + 251.104 10.020 0 + 252.111 30.060 2 + 253.118 20.040 1 + 254.108 10.020 0 + 255.134 100.200 9 + 256.137 10.020 0 + 263.104 10.020 0 + 264.111 60.120 5 + 265.115 30.060 2 + 266.123 20.040 1 + 267.130 10.020 0 + 268.106 60.120 5 + 269.120 30.060 2 + 270.122 10.020 0 + 280.107 30.060 2 + 281.113 100.200 9 + 282.118 20.040 1 + 283.129 110.220 10 + 284.137 100.200 9 + 285.132 20.040 1 + 287.160 10.020 0 + 295.129 140.281 13 + 296.137 791.583 78 + 297.137 150.301 14 + 298.126 30.060 2 + 299.126 40.080 3 + 300.132 90.180 8 + 301.139 40.080 3 + 310.149 10.020 0 + 312.132 290.581 28 + 313.135 50.100 4 + 314.147 10.020 0 + 315.155 390.782 38 + 316.158 50.100 4 + 325.138 10.020 0 + 326.164 20.040 1 + 327.155 2194.389 218 + 328.159 380.762 37 + 329.169 90.180 8 + 330.173 10.020 0 + 341.171 10.020 0 + 343.173 30.060 2 + 358.197 2124.249 211 + 359.200 380.762 37 + 360.199 10.020 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005901.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005901.txt new file mode 100644 index 0000000..2b265c0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005901.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PB005901 +RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2461 +COMMENT: CONFIDENCE confident structure +CH$NAME: Chelidonin +CH$NAME: (+)-Chelidonine +CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)- +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C20H19NO5 +CH$EXACT_MASS: 353.126323 +CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 +CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 +CH$LINK: CAS 476-32-4 +CH$LINK: CHEMSPIDER 171216 +CH$LINK: COMPTOX DTXSID10878474 +CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N +CH$LINK: PUBCHEM CID:197810 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009000000-6229b162d8c0ff44a1a3 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 247.072 50.050 4 + 265.081 10.010 0 + 275.067 500.500 49 + 276.070 60.060 5 + 293.076 10.010 0 + 295.093 80.080 7 + 296.096 10.010 0 + 305.077 730.731 72 + 306.081 100.100 9 + 323.087 640.641 63 + 324.091 90.090 8 + 336.120 130.130 12 + 337.122 20.020 1 + 353.866 10.010 0 + 354.130 10000.000 999 + 354.568 10.010 0 + 355.133 1611.612 160 + 356.134 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005902.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005902.txt new file mode 100644 index 0000000..3fef007 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005902.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PB005902 +RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2461 +COMMENT: CONFIDENCE confident structure +CH$NAME: Chelidonin +CH$NAME: (+)-Chelidonine +CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)- +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C20H19NO5 +CH$EXACT_MASS: 353.126323 +CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 +CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 +CH$LINK: CAS 476-32-4 +CH$LINK: CHEMSPIDER 171216 +CH$LINK: COMPTOX DTXSID10878474 +CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N +CH$LINK: PUBCHEM CID:197810 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0zi0-0039000000-47ad7993648bdb14044c +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 135.042 100.100 9 + 161.058 40.040 3 + 163.037 70.070 6 + 173.057 10.010 0 + 176.069 20.020 1 + 188.068 20.020 1 + 189.068 10.010 0 + 217.064 40.040 3 + 235.073 20.020 1 + 237.088 30.030 2 + 245.057 30.030 2 + 247.072 590.591 58 + 248.077 60.060 5 + 263.068 20.020 1 + 265.082 140.140 13 + 266.084 20.020 1 + 267.062 10.010 0 + 275.067 5545.545 553 + 276.070 770.771 76 + 277.077 30.030 2 + 279.062 20.020 1 + 293.077 200.200 19 + 294.081 20.020 1 + 295.093 710.711 70 + 296.096 100.100 9 + 305.077 4114.114 410 + 306.081 650.651 64 + 307.091 70.070 6 + 308.092 10.010 0 + 323.088 3673.674 366 + 324.091 550.551 54 + 325.100 10.010 0 + 336.119 870.871 86 + 337.123 140.140 13 + 354.130 10000.000 999 + 354.600 10.010 0 + 355.133 1661.662 165 + 356.137 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005903.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005903.txt new file mode 100644 index 0000000..fc69f69 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005903.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-IPB_Halle-PB005903 +RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2461 +COMMENT: CONFIDENCE confident structure +CH$NAME: Chelidonin +CH$NAME: (+)-Chelidonine +CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)- +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C20H19NO5 +CH$EXACT_MASS: 353.126323 +CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 +CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 +CH$LINK: CAS 476-32-4 +CH$LINK: CHEMSPIDER 171216 +CH$LINK: COMPTOX DTXSID10878474 +CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N +CH$LINK: PUBCHEM CID:197810 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0094000000-93fd1884695e2a341d39 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 135.042 220.220 21 + 136.047 10.010 0 + 143.047 10.010 0 + 149.022 10.010 0 + 151.037 10.010 0 + 159.042 20.020 1 + 161.058 90.090 8 + 163.037 170.170 16 + 164.040 10.010 0 + 173.057 40.040 3 + 175.037 10.010 0 + 176.068 50.050 4 + 187.037 10.010 0 + 188.068 90.090 8 + 189.068 20.020 1 + 207.078 20.020 1 + 217.062 110.110 10 + 218.066 10.010 0 + 219.077 10.010 0 + 235.073 80.080 7 + 236.074 10.010 0 + 237.087 130.130 12 + 238.090 10.010 0 + 245.056 120.120 11 + 246.060 20.020 1 + 247.072 1711.712 170 + 248.075 230.230 22 + 249.087 20.020 1 + 251.067 10.010 0 + 263.067 60.060 5 + 264.068 10.010 0 + 265.082 370.370 36 + 266.083 50.050 4 + 267.062 30.030 2 + 275.066 10000.000 999 + 276.070 1481.481 147 + 277.077 50.050 4 + 279.060 30.030 2 + 293.077 350.350 34 + 294.081 50.050 4 + 295.092 850.851 84 + 296.095 120.120 11 + 305.076 2292.292 228 + 306.080 390.390 38 + 307.092 70.070 6 + 308.094 10.010 0 + 321.088 10.010 0 + 323.087 1921.922 191 + 324.090 320.320 31 + 334.103 10.010 0 + 336.118 780.781 77 + 337.122 120.120 11 + 354.129 1591.592 158 + 355.132 280.280 27 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005904.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005904.txt new file mode 100644 index 0000000..1753bfe --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005904.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-IPB_Halle-PB005904 +RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2461 +COMMENT: CONFIDENCE confident structure +CH$NAME: Chelidonin +CH$NAME: (+)-Chelidonine +CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)- +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C20H19NO5 +CH$EXACT_MASS: 353.126323 +CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 +CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 +CH$LINK: CAS 476-32-4 +CH$LINK: CHEMSPIDER 171216 +CH$LINK: COMPTOX DTXSID10878474 +CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N +CH$LINK: PUBCHEM CID:197810 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004j-0090000000-9351bbe0a3b89ccb0559 +PK$NUM_PEAK: 86 +PK$PEAK: m/z int. rel.int. + 131.047 30.030 2 + 135.042 260.260 25 + 136.045 10.010 0 + 143.047 30.030 2 + 146.059 20.020 1 + 149.055 20.020 1 + 159.042 70.070 6 + 160.073 10.010 0 + 161.058 90.090 8 + 162.057 10.010 0 + 163.037 300.300 29 + 164.041 10.010 0 + 173.055 40.040 3 + 175.047 10.010 0 + 176.067 60.060 5 + 177.070 10.010 0 + 178.074 10.010 0 + 179.082 50.050 4 + 187.040 30.030 2 + 188.068 290.290 28 + 189.067 530.530 52 + 190.071 70.070 6 + 191.083 40.040 3 + 201.059 10.010 0 + 205.062 60.060 5 + 206.068 10.010 0 + 207.078 210.210 20 + 208.082 20.020 1 + 209.059 20.020 1 + 217.061 1521.522 151 + 218.065 210.210 20 + 219.076 180.180 17 + 220.079 20.020 1 + 221.056 10.010 0 + 222.064 30.030 2 + 223.070 10.010 0 + 233.055 30.030 2 + 234.062 10.010 0 + 235.071 490.490 48 + 236.074 60.060 5 + 237.087 610.611 60 + 238.091 80.080 7 + 245.055 430.430 42 + 246.062 150.150 14 + 247.071 6586.586 657 + 248.075 920.921 91 + 249.085 80.080 7 + 250.063 30.030 2 + 251.065 20.020 1 + 262.061 10.010 0 + 263.067 150.150 14 + 264.071 30.030 2 + 265.082 680.681 67 + 266.083 100.100 9 + 267.063 10.010 0 + 274.060 10.010 0 + 274.877 10.010 0 + 275.066 10000.000 999 + 275.176 10.010 0 + 275.338 10.010 0 + 275.402 10.010 0 + 276.069 1531.532 152 + 277.078 90.090 8 + 278.056 50.050 4 + 279.062 30.030 2 + 280.066 30.030 2 + 281.070 10.010 0 + 291.066 10.010 0 + 292.069 10.010 0 + 293.076 220.220 21 + 294.081 30.030 2 + 295.091 250.250 24 + 296.097 40.040 3 + 304.080 10.010 0 + 305.076 150.150 14 + 306.088 40.040 3 + 307.091 10.010 0 + 308.076 10.010 0 + 320.087 20.020 1 + 321.084 10.010 0 + 323.086 80.080 7 + 324.089 10.010 0 + 334.105 20.020 1 + 336.118 120.120 11 + 337.122 20.020 1 + 354.128 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005905.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005905.txt new file mode 100644 index 0000000..acc9982 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005905.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB005905 +RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2481 +COMMENT: CONFIDENCE confident structure +CH$NAME: S,R-Noscapine +CH$NAME: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C22H23NO7 +CH$EXACT_MASS: 413.14745 +CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 +CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N +CH$LINK: PUBCHEM CID:275196 +CH$LINK: COMPTOX DTXSID4023385 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0010900000-8a6afc6a45b278bd8a13 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 179.068 10.010 0 + 205.071 10.010 0 + 220.095 1291.291 128 + 221.097 110.110 10 + 248.088 10.010 0 + 324.095 10.010 0 + 350.075 10.010 0 + 353.098 160.160 15 + 354.098 10.010 0 + 365.097 60.060 5 + 371.109 10.010 0 + 383.107 10.010 0 + 396.140 20.020 1 + 413.803 10.010 0 + 414.151 10000.000 999 + 414.751 10.010 0 + 415.154 1771.772 176 + 416.157 90.090 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005906.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005906.txt new file mode 100644 index 0000000..3cf3bfc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005906.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-IPB_Halle-PB005906 +RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2481 +COMMENT: CONFIDENCE confident structure +CH$NAME: S,R-Noscapine +CH$NAME: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C22H23NO7 +CH$EXACT_MASS: 413.14745 +CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 +CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N +CH$LINK: PUBCHEM CID:275196 +CH$LINK: COMPTOX DTXSID4023385 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03k9-0072900000-ea5b0616008daba7bd91 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 179.068 130.130 12 + 205.070 70.070 6 + 206.078 90.090 8 + 218.079 30.030 2 + 219.087 40.040 3 + 220.095 8378.378 836 + 221.098 780.781 77 + 222.100 20.020 1 + 236.087 10.010 0 + 248.088 80.080 7 + 295.091 10.010 0 + 307.088 10.010 0 + 308.097 10.010 0 + 312.097 10.010 0 + 320.069 10.010 0 + 322.081 10.010 0 + 323.087 60.060 5 + 324.095 90.090 8 + 325.102 30.030 2 + 327.120 20.020 1 + 334.080 40.040 3 + 335.087 50.050 4 + 337.100 10.010 0 + 338.096 10.010 0 + 339.118 20.020 1 + 341.097 10.010 0 + 350.075 90.090 8 + 351.083 20.020 1 + 352.091 70.070 6 + 353.098 1671.672 166 + 354.101 250.250 24 + 355.113 50.050 4 + 365.097 600.601 59 + 366.101 100.100 9 + 367.111 20.020 1 + 368.142 10.010 0 + 371.108 60.060 5 + 372.110 10.010 0 + 378.130 40.040 3 + 379.128 10.010 0 + 381.116 60.060 5 + 382.119 10.010 0 + 383.109 90.090 8 + 384.116 10.010 0 + 396.140 190.190 18 + 397.143 30.030 2 + 413.836 10.010 0 + 414.151 10000.000 999 + 414.557 10.010 0 + 415.154 1801.802 179 + 416.157 90.090 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005907.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005907.txt new file mode 100644 index 0000000..12c98b4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005907.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-IPB_Halle-PB005907 +RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2481 +COMMENT: CONFIDENCE confident structure +CH$NAME: S,R-Noscapine +CH$NAME: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C22H23NO7 +CH$EXACT_MASS: 413.14745 +CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 +CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N +CH$LINK: PUBCHEM CID:275196 +CH$LINK: COMPTOX DTXSID4023385 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0096100000-7c40f609e74e2b7e670c +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 165.053 10.010 0 + 179.068 290.290 28 + 180.072 30.030 2 + 191.067 10.010 0 + 193.050 10.010 0 + 204.065 10.010 0 + 205.071 190.190 18 + 206.078 270.270 26 + 207.080 20.020 1 + 210.145 10.010 0 + 218.079 80.080 7 + 219.085 110.110 10 + 220.094 10000.000 999 + 221.098 1061.061 105 + 222.100 30.030 2 + 236.088 10.010 0 + 248.089 150.150 14 + 249.089 20.020 1 + 263.066 10.010 0 + 264.077 10.010 0 + 265.075 10.010 0 + 276.072 10.010 0 + 277.080 20.020 1 + 279.090 10.010 0 + 280.071 20.020 1 + 281.083 10.010 0 + 291.061 20.020 1 + 292.069 40.040 3 + 293.073 20.020 1 + 294.080 10.010 0 + 295.091 70.070 6 + 296.098 20.020 1 + 297.104 20.020 1 + 302.053 10.010 0 + 303.062 10.010 0 + 304.068 10.010 0 + 305.076 30.030 2 + 306.061 20.020 1 + 307.087 80.080 7 + 308.093 50.050 4 + 309.091 20.020 1 + 310.079 30.030 2 + 312.094 40.040 3 + 313.102 20.020 1 + 319.059 10.010 0 + 320.066 30.030 2 + 321.073 50.050 4 + 322.079 110.110 10 + 323.087 430.430 42 + 324.093 230.230 22 + 325.101 180.180 17 + 326.103 20.020 1 + 327.116 50.050 4 + 332.063 20.020 1 + 334.079 180.180 17 + 335.086 150.150 14 + 336.091 40.040 3 + 337.100 50.050 4 + 338.085 60.060 5 + 339.114 50.050 4 + 340.103 10.010 0 + 341.097 30.030 2 + 343.113 10.010 0 + 348.091 10.010 0 + 349.099 20.020 1 + 350.074 390.390 38 + 351.079 90.090 8 + 352.091 180.180 17 + 353.097 3843.844 383 + 354.100 630.631 62 + 355.111 140.140 13 + 356.121 20.020 1 + 363.108 10.010 0 + 364.104 10.010 0 + 365.097 1021.021 101 + 366.099 210.210 20 + 367.111 50.050 4 + 368.138 20.020 1 + 371.107 60.060 5 + 372.112 10.010 0 + 378.128 80.080 7 + 379.123 20.020 1 + 381.116 180.180 17 + 382.119 30.030 2 + 383.107 120.120 11 + 384.113 20.020 1 + 396.139 230.230 22 + 397.142 40.040 3 + 399.127 10.010 0 + 414.149 2182.182 217 + 415.153 450.450 44 + 416.156 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005908.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005908.txt new file mode 100644 index 0000000..3ae97a2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005908.txt @@ -0,0 +1,194 @@ +ACCESSION: MSBNK-IPB_Halle-PB005908 +RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2481 +COMMENT: CONFIDENCE confident structure +CH$NAME: S,R-Noscapine +CH$NAME: (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C22H23NO7 +CH$EXACT_MASS: 413.14745 +CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 +CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 +CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N +CH$LINK: PUBCHEM CID:275196 +CH$LINK: COMPTOX DTXSID4023385 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0097000000-7bc66b03e96232b267fc +PK$NUM_PEAK: 166 +PK$PEAK: m/z int. rel.int. + 121.064 30.030 2 + 148.067 10.010 0 + 149.059 30.030 2 + 161.056 10.010 0 + 162.086 10.010 0 + 163.042 10.010 0 + 164.045 10.010 0 + 165.053 60.060 5 + 174.048 10.010 0 + 175.063 20.020 1 + 176.055 10.010 0 + 177.055 30.030 2 + 178.069 10.010 0 + 179.068 340.340 33 + 180.071 30.030 2 + 188.052 20.020 1 + 189.056 40.040 3 + 190.077 20.020 1 + 191.064 70.070 6 + 192.069 10.010 0 + 193.048 80.080 7 + 194.059 10.010 0 + 202.072 10.010 0 + 203.057 50.050 4 + 204.063 170.170 16 + 205.071 1651.652 164 + 206.078 1061.061 105 + 207.080 120.120 11 + 208.086 10.010 0 + 209.074 20.020 1 + 216.060 10.010 0 + 217.058 30.030 2 + 218.077 280.280 27 + 219.085 310.310 30 + 219.921 10.010 0 + 220.094 10000.000 999 + 221.097 1111.111 110 + 222.083 40.040 3 + 223.072 40.040 3 + 224.078 40.040 3 + 225.085 10.010 0 + 231.076 20.020 1 + 232.058 10.010 0 + 233.058 50.050 4 + 234.064 100.100 9 + 235.072 120.120 11 + 236.077 70.070 6 + 237.064 70.070 6 + 238.077 30.030 2 + 239.072 10.010 0 + 239.096 30.030 2 + 240.074 10.010 0 + 241.083 10.010 0 + 245.055 20.020 1 + 246.064 70.070 6 + 247.071 90.090 8 + 248.084 180.180 17 + 249.071 130.130 12 + 250.063 80.080 7 + 251.068 140.140 13 + 252.074 170.170 16 + 253.081 70.070 6 + 254.091 40.040 3 + 255.077 10.010 0 + 258.062 10.010 0 + 259.069 10.010 0 + 260.061 20.020 1 + 261.055 70.070 6 + 262.059 210.210 20 + 263.066 360.360 35 + 264.074 320.320 31 + 265.070 230.230 22 + 266.086 100.100 9 + 267.092 180.180 17 + 268.086 30.030 2 + 269.108 50.050 4 + 270.092 10.010 0 + 273.053 10.010 0 + 274.059 130.130 12 + 275.065 170.170 16 + 276.074 180.180 17 + 277.076 270.270 26 + 278.068 100.100 9 + 279.065 280.280 27 + 280.069 960.961 95 + 281.076 340.340 33 + 282.083 120.120 11 + 283.078 30.030 2 + 285.100 20.020 1 + 287.067 10.010 0 + 288.072 20.020 1 + 289.051 60.060 5 + 290.055 140.140 13 + 291.062 310.310 30 + 292.070 430.430 42 + 293.073 400.400 39 + 294.083 210.210 20 + 295.090 1261.261 125 + 296.095 290.290 28 + 297.094 110.110 10 + 298.080 30.030 2 + 299.083 10.010 0 + 302.053 130.130 12 + 303.060 120.120 11 + 304.069 180.180 17 + 305.075 410.410 40 + 306.054 430.430 42 + 307.061 810.811 80 + 308.066 500.500 49 + 309.072 420.420 41 + 310.079 630.631 62 + 311.082 130.130 12 + 312.093 180.180 17 + 313.099 90.090 8 + 314.092 10.010 0 + 316.076 10.010 0 + 317.048 30.030 2 + 318.060 20.020 1 + 319.056 280.280 27 + 320.066 240.240 23 + 321.072 350.350 34 + 322.080 960.961 95 + 323.086 2532.532 252 + 324.092 710.711 70 + 325.102 980.981 97 + 326.105 180.180 17 + 327.111 70.070 6 + 328.110 20.020 1 + 332.064 170.170 16 + 333.071 80.080 7 + 334.079 560.561 55 + 335.070 310.310 30 + 336.079 110.110 10 + 337.072 310.310 30 + 338.077 730.731 72 + 339.083 130.130 12 + 340.092 50.050 4 + 341.095 40.040 3 + 343.111 10.010 0 + 347.096 10.010 0 + 348.083 40.040 3 + 349.084 70.070 6 + 350.075 900.901 89 + 351.078 230.230 22 + 352.097 320.320 31 + 353.097 2682.683 267 + 354.101 490.490 48 + 355.111 90.090 8 + 356.105 20.020 1 + 362.096 30.030 2 + 363.105 60.060 5 + 364.108 40.040 3 + 365.097 370.370 36 + 366.094 470.470 46 + 367.099 100.100 9 + 368.090 30.030 2 + 371.108 10.010 0 + 378.130 20.020 1 + 380.107 30.030 2 + 381.116 210.210 20 + 382.121 40.040 3 + 383.110 40.040 3 + 384.106 10.010 0 + 396.137 30.030 2 + 399.129 10.010 0 + 414.149 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005909.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005909.txt new file mode 100644 index 0000000..4287200 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005909.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB005909 +RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2501 +COMMENT: CONFIDENCE confident structure +CH$NAME: Emetine +CH$NAME: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C29H40N2O4 +CH$EXACT_MASS: 480.29881 +CH$SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC +CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +CH$LINK: INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N +CH$LINK: PUBCHEM CID:10219 +CH$LINK: COMPTOX DTXSID5022980 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0000900000-68867585331a5fc55eed +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 246.146 20.020 1 + 274.176 10.010 0 + 464.272 10.010 0 + 479.291 10.010 0 + 480.297 20.020 1 + 480.836 10.010 0 + 480.959 10.010 0 + 481.300 10000.000 999 + 481.689 10.010 0 + 481.783 10.010 0 + 482.112 10.010 0 + 482.303 2142.142 213 + 483.307 80.080 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005910.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005910.txt new file mode 100644 index 0000000..a5c6d81 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005910.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB005910 +RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2501 +COMMENT: CONFIDENCE confident structure +CH$NAME: Emetine +CH$NAME: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C29H40N2O4 +CH$EXACT_MASS: 480.29881 +CH$SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC +CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +CH$LINK: INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N +CH$LINK: PUBCHEM CID:10219 +CH$LINK: COMPTOX DTXSID5022980 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0000900000-ba74da847ef0f1bebdbf +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 246.145 80.080 7 + 272.161 10.010 0 + 274.176 70.070 6 + 464.274 90.090 8 + 465.275 20.020 1 + 479.289 20.020 1 + 480.294 20.020 1 + 480.824 10.010 0 + 480.977 10.010 0 + 481.300 10000.000 999 + 481.888 10.010 0 + 482.303 2172.172 216 + 483.306 70.070 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005911.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005911.txt new file mode 100644 index 0000000..5f04899 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005911.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-IPB_Halle-PB005911 +RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2501 +COMMENT: CONFIDENCE confident structure +CH$NAME: Emetine +CH$NAME: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C29H40N2O4 +CH$EXACT_MASS: 480.29881 +CH$SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC +CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +CH$LINK: INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N +CH$LINK: PUBCHEM CID:10219 +CH$LINK: COMPTOX DTXSID5022980 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0000900000-52ea32d78e748efa98cc +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 165.089 10.010 0 + 177.088 10.010 0 + 179.105 10.010 0 + 191.100 10.010 0 + 192.100 30.030 2 + 194.116 30.030 2 + 206.115 20.020 1 + 220.132 30.030 2 + 244.132 10.010 0 + 246.146 590.591 58 + 247.149 60.060 5 + 257.149 30.030 2 + 272.161 70.070 6 + 273.165 10.010 0 + 274.176 440.440 43 + 275.181 50.050 4 + 286.179 10.010 0 + 288.192 30.030 2 + 300.191 40.040 3 + 464.275 500.500 49 + 465.279 110.110 10 + 479.287 50.050 4 + 480.292 30.030 2 + 480.767 10.010 0 + 480.950 10.010 0 + 481.301 10000.000 999 + 481.596 10.010 0 + 481.835 10.010 0 + 481.979 10.010 0 + 482.304 2232.232 222 + 483.308 70.070 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005912.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005912.txt new file mode 100644 index 0000000..ad08b9e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005912.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-IPB_Halle-PB005912 +RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2501 +COMMENT: CONFIDENCE confident structure +CH$NAME: Emetine +CH$NAME: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C29H40N2O4 +CH$EXACT_MASS: 480.29881 +CH$SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC +CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 +CH$LINK: INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N +CH$LINK: PUBCHEM CID:10219 +CH$LINK: COMPTOX DTXSID5022980 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-007k-0190400000-03340a80ae4a08cc0763 +PK$NUM_PEAK: 140 +PK$PEAK: m/z int. rel.int. + 131.070 10.010 0 + 146.071 20.020 1 + 147.069 40.040 3 + 150.065 60.060 5 + 151.074 80.080 7 + 159.075 10.010 0 + 160.085 80.080 7 + 161.083 40.040 3 + 162.088 140.140 13 + 163.093 30.030 2 + 164.081 30.030 2 + 165.089 740.741 73 + 166.093 30.030 2 + 174.068 20.020 1 + 175.078 10.010 0 + 176.078 100.100 9 + 177.088 500.500 49 + 178.092 50.050 4 + 179.103 400.400 39 + 180.105 20.020 1 + 188.079 20.020 1 + 188.099 10.010 0 + 189.088 100.100 9 + 190.086 110.110 10 + 191.102 460.460 45 + 192.099 650.651 64 + 193.108 80.080 7 + 194.115 1031.031 102 + 195.117 90.090 8 + 201.088 130.130 12 + 202.103 40.040 3 + 203.102 200.200 19 + 204.101 130.130 12 + 205.107 250.250 24 + 206.115 500.500 49 + 207.117 60.060 5 + 208.129 10.010 0 + 213.101 10.010 0 + 214.119 80.080 7 + 215.107 60.060 5 + 216.103 50.050 4 + 217.117 80.080 7 + 218.116 150.150 14 + 219.128 30.030 2 + 220.131 500.500 49 + 221.131 50.050 4 + 222.144 30.030 2 + 226.132 120.120 11 + 227.109 10.010 0 + 228.107 80.080 7 + 229.117 70.070 6 + 230.116 390.390 38 + 231.125 220.220 21 + 232.130 70.070 6 + 233.140 20.020 1 + 234.147 10.010 0 + 239.118 10.010 0 + 240.132 30.030 2 + 241.128 20.020 1 + 242.128 120.120 11 + 243.132 90.090 8 + 244.130 410.410 40 + 245.146 170.170 16 + 246.145 10000.000 999 + 247.148 1211.211 120 + 248.157 80.080 7 + 254.130 10.010 0 + 255.128 10.010 0 + 256.134 120.120 11 + 257.149 460.460 45 + 258.146 370.370 36 + 259.156 120.120 11 + 260.162 40.040 3 + 262.178 10.010 0 + 268.152 10.010 0 + 269.151 20.020 1 + 270.146 180.180 17 + 271.157 70.070 6 + 272.161 1481.481 147 + 273.166 290.290 28 + 274.176 5285.285 527 + 275.180 690.691 68 + 276.191 50.050 4 + 283.163 20.020 1 + 284.159 110.110 10 + 285.168 80.080 7 + 286.176 510.510 50 + 287.181 80.080 7 + 288.192 380.380 37 + 289.196 50.050 4 + 290.206 10.010 0 + 298.175 70.070 6 + 299.180 10.010 0 + 300.191 410.410 40 + 301.196 60.060 5 + 302.208 40.040 3 + 303.203 50.050 4 + 338.150 10.010 0 + 339.153 10.010 0 + 376.206 10.010 0 + 404.215 10.010 0 + 405.240 10.010 0 + 406.221 20.020 1 + 407.216 10.010 0 + 408.212 10.010 0 + 418.231 20.020 1 + 419.247 10.010 0 + 420.241 60.060 5 + 421.233 10.010 0 + 422.235 20.020 1 + 432.248 40.040 3 + 433.247 20.020 1 + 434.229 120.120 11 + 435.241 40.040 3 + 436.243 330.330 32 + 437.251 100.100 9 + 438.260 20.020 1 + 447.250 10.010 0 + 448.241 200.200 19 + 448.351 10.010 0 + 449.259 100.100 9 + 450.264 20.020 1 + 451.255 70.070 6 + 452.271 60.060 5 + 453.273 10.010 0 + 462.260 100.100 9 + 463.257 20.020 1 + 464.274 2332.332 232 + 464.427 10.010 0 + 465.276 660.661 65 + 465.398 10.010 0 + 466.277 50.050 4 + 479.286 280.280 27 + 480.293 90.090 8 + 481.300 6856.857 684 + 481.484 10.010 0 + 481.561 10.010 0 + 482.303 1691.692 168 + 482.431 10.010 0 + 483.306 60.060 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005913.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005913.txt new file mode 100644 index 0000000..f2209a7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005913.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB005913 +RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:10 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Berberine +CH$NAME: 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H18NO4]+ +CH$EXACT_MASS: 336.12358 +CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC +CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2353 +CH$LINK: COMPTOX DTXSID9043857 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-000i-0009000000-9d8986d4bd9f3b6d634d +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 278.078 10.010 0 + 292.092 70.070 6 + 304.093 10.010 0 + 306.071 20.020 1 + 320.087 80.080 7 + 321.094 260.260 25 + 322.098 20.020 1 + 335.863 10.010 0 + 336.118 10000.000 999 + 337.121 1511.512 150 + 338.125 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005914.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005914.txt new file mode 100644 index 0000000..37baa10 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005914.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB005914 +RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:15 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Berberine +CH$NAME: 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H18NO4]+ +CH$EXACT_MASS: 336.12358 +CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC +CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2353 +CH$LINK: COMPTOX DTXSID9043857 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-000i-0009000000-4459c8c8f7b607ad7b49 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 275.092 10.020 0 + 278.077 30.060 2 + 291.086 10.020 0 + 292.093 400.802 39 + 293.096 50.100 4 + 304.093 80.160 7 + 305.099 20.040 1 + 306.072 160.321 15 + 307.076 20.040 1 + 318.070 10.020 0 + 320.088 440.882 43 + 321.096 1683.367 167 + 322.099 250.501 24 + 335.848 10.020 0 + 336.119 10000.000 999 + 337.123 1613.226 160 + 338.124 40.080 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005921.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005921.txt new file mode 100644 index 0000000..5b9987d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005921.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-IPB_Halle-PB005921 +RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:20 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Berberine +CH$NAME: 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H18NO4]+ +CH$EXACT_MASS: 336.12358 +CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC +CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2353 +CH$LINK: COMPTOX DTXSID9043857 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00dr-0019000000-a0c1c55261d223b09256 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 263.081 10.020 0 + 275.090 130.261 12 + 276.094 20.040 1 + 278.076 240.481 23 + 279.081 30.060 2 + 291.084 100.200 9 + 292.092 3456.914 344 + 293.096 480.962 47 + 294.097 10.020 0 + 303.085 10.020 0 + 304.093 771.543 76 + 305.097 160.321 15 + 306.072 1593.186 158 + 307.076 300.601 29 + 308.083 10.020 0 + 318.070 70.140 6 + 320.087 4128.256 411 + 321.094 8086.172 807 + 322.098 1162.325 115 + 323.099 30.060 2 + 336.118 10000.000 999 + 336.566 10.020 0 + 337.121 1723.447 171 + 338.123 40.080 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005922.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005922.txt new file mode 100644 index 0000000..3a16d1a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005922.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-IPB_Halle-PB005922 +RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:30 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2521 +COMMENT: CONFIDENCE confident structure +CH$NAME: Berberine +CH$NAME: 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H18NO4]+ +CH$EXACT_MASS: 336.12358 +CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC +CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 +CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2353 +CH$LINK: COMPTOX DTXSID9043857 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-00dl-0069000000-437bdc5509b367efef25 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 219.067 10.010 0 + 220.074 20.020 1 + 233.078 10.010 0 + 234.086 40.040 3 + 235.075 20.020 1 + 246.088 10.010 0 + 248.068 40.040 3 + 249.075 40.040 3 + 250.081 30.030 2 + 251.096 10.010 0 + 260.069 10.010 0 + 261.072 10.010 0 + 262.081 60.060 5 + 263.087 270.270 26 + 264.096 120.120 11 + 265.101 10.010 0 + 274.082 40.040 3 + 275.090 550.551 54 + 276.094 160.160 15 + 277.071 140.140 13 + 278.077 4584.584 457 + 279.080 650.651 64 + 280.084 10.010 0 + 288.059 10.010 0 + 289.070 20.020 1 + 290.077 90.090 8 + 291.085 460.460 45 + 292.093 7157.157 714 + 293.096 1111.111 110 + 294.092 20.020 1 + 303.083 10.010 0 + 304.092 2762.763 275 + 305.095 460.460 45 + 306.072 3793.794 378 + 307.077 830.831 82 + 308.082 50.050 4 + 318.071 1131.131 112 + 319.075 160.160 15 + 319.833 10.010 0 + 320.087 10000.000 999 + 321.092 2532.532 252 + 322.098 200.200 19 + 336.115 250.250 24 + 337.121 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005923.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005923.txt new file mode 100644 index 0000000..44eb93d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005923.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB005923 +RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2522 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tetrahydropapaveroline +CH$NAME: 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C16H17NO4 +CH$EXACT_MASS: 287.11576 +CH$SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O +CH$IUPAC: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +CH$LINK: INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18519 +CH$LINK: COMPTOX DTXSID70963850 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0190000000-ebe0bcf51deee4d03416 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 123.042 140.140 13 + 137.058 10.010 0 + 143.048 60.060 5 + 149.059 10.010 0 + 161.058 340.340 33 + 162.063 30.030 2 + 164.069 1731.732 172 + 165.072 130.130 12 + 225.088 20.020 1 + 235.072 20.020 1 + 243.097 10.010 0 + 253.083 100.100 9 + 254.087 10.010 0 + 271.093 2782.783 277 + 272.096 350.350 34 + 273.097 10.010 0 + 287.098 10.010 0 + 287.909 10.010 0 + 288.119 10000.000 999 + 288.537 10.010 0 + 289.123 1321.321 131 + 290.125 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005924.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005924.txt new file mode 100644 index 0000000..1656df2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005924.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-IPB_Halle-PB005924 +RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2522 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tetrahydropapaveroline +CH$NAME: 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C16H17NO4 +CH$EXACT_MASS: 287.11576 +CH$SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O +CH$IUPAC: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +CH$LINK: INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18519 +CH$LINK: COMPTOX DTXSID70963850 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03k9-0890000000-454a3dba17fb0a9a1feb +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 115.053 90.090 8 + 123.043 2482.482 247 + 124.047 110.110 10 + 131.047 10.010 0 + 133.065 30.030 2 + 135.043 10.010 0 + 137.058 240.240 23 + 138.062 10.010 0 + 143.048 1241.241 123 + 144.051 80.080 7 + 147.044 30.030 2 + 149.058 140.140 13 + 152.068 40.040 3 + 161.059 4744.745 473 + 162.062 490.490 48 + 163.066 10.010 0 + 164.069 9199.199 918 + 165.073 670.671 66 + 166.074 20.020 1 + 178.085 20.020 1 + 179.086 10.010 0 + 197.091 10.010 0 + 207.079 150.150 14 + 208.078 10.010 0 + 210.068 30.030 2 + 211.072 10.010 0 + 213.083 10.010 0 + 217.062 10.010 0 + 218.067 10.010 0 + 225.088 400.400 39 + 226.088 40.040 3 + 235.073 420.420 41 + 236.077 30.030 2 + 238.062 10.010 0 + 241.079 10.010 0 + 242.054 110.110 10 + 242.124 10.010 0 + 243.088 140.140 13 + 253.083 1201.201 119 + 253.179 20.020 1 + 254.088 130.130 12 + 256.070 100.100 9 + 257.078 10.010 0 + 259.093 60.060 5 + 269.078 30.030 2 + 270.105 40.040 3 + 271.094 10000.000 999 + 271.276 20.020 1 + 272.097 1231.231 122 + 272.191 10.010 0 + 273.104 30.030 2 + 288.120 6346.346 633 + 288.255 10.010 0 + 289.123 950.951 94 + 290.129 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005925.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005925.txt new file mode 100644 index 0000000..3496afd --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005925.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-IPB_Halle-PB005925 +RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2522 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tetrahydropapaveroline +CH$NAME: 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C16H17NO4 +CH$EXACT_MASS: 287.11576 +CH$SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O +CH$IUPAC: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +CH$LINK: INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18519 +CH$LINK: COMPTOX DTXSID70963850 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03k9-0930000000-eb86d1f7598002b19864 +PK$NUM_PEAK: 82 +PK$PEAK: m/z int. rel.int. + 115.053 290.290 28 + 116.058 20.020 1 + 119.048 30.030 2 + 123.043 5575.576 556 + 124.046 330.330 32 + 131.048 70.070 6 + 133.064 160.160 15 + 135.042 30.030 2 + 137.059 540.540 53 + 138.062 10.010 0 + 143.048 3773.774 376 + 143.129 10.010 0 + 144.052 310.310 30 + 145.060 10.010 0 + 146.059 10.010 0 + 147.044 60.060 5 + 148.061 20.020 1 + 149.056 270.270 26 + 150.056 10.010 0 + 152.069 40.040 3 + 155.081 10.010 0 + 160.054 20.020 1 + 161.059 6266.266 625 + 161.140 20.020 1 + 162.063 730.731 72 + 163.068 20.020 1 + 163.952 10.010 0 + 164.069 10000.000 999 + 164.175 10.010 0 + 165.072 630.631 62 + 166.075 30.030 2 + 169.101 10.010 0 + 178.078 30.030 2 + 179.084 200.200 19 + 180.086 10.010 0 + 183.078 20.020 1 + 189.065 20.020 1 + 190.067 10.010 0 + 195.078 10.010 0 + 197.060 20.020 1 + 197.095 40.040 3 + 201.084 20.020 1 + 206.070 10.010 0 + 207.078 730.731 72 + 208.082 80.080 7 + 209.059 10.010 0 + 210.065 200.200 19 + 211.071 40.040 3 + 213.088 40.040 3 + 214.060 20.020 1 + 215.100 10.010 0 + 217.063 60.060 5 + 218.074 20.020 1 + 223.075 30.030 2 + 224.077 20.020 1 + 225.088 1251.251 124 + 226.091 140.140 13 + 227.072 10.010 0 + 234.068 20.020 1 + 235.072 980.981 97 + 236.076 100.100 9 + 238.058 90.090 8 + 239.066 10.010 0 + 241.084 20.020 1 + 242.054 340.340 33 + 243.068 80.080 7 + 243.095 50.050 4 + 251.065 30.030 2 + 252.077 10.010 0 + 253.083 1811.812 180 + 254.086 250.250 24 + 256.070 490.490 48 + 257.075 40.040 3 + 259.095 40.040 3 + 269.076 70.070 6 + 270.085 30.030 2 + 271.093 3153.153 314 + 272.097 390.390 38 + 273.103 10.010 0 + 288.120 580.581 57 + 288.236 10.010 0 + 289.125 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005926.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005926.txt new file mode 100644 index 0000000..4f59dd8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005926.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-IPB_Halle-PB005926 +RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2522 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tetrahydropapaveroline +CH$NAME: 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C16H17NO4 +CH$EXACT_MASS: 287.11576 +CH$SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O +CH$IUPAC: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 +CH$LINK: INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:18519 +CH$LINK: COMPTOX DTXSID70963850 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03k9-0920000000-0fea3d6de92f4642847e +PK$NUM_PEAK: 132 +PK$PEAK: m/z int. rel.int. + 115.052 2732.733 272 + 116.054 270.270 26 + 117.044 10.010 0 + 117.065 20.020 1 + 118.061 70.070 6 + 119.046 100.100 9 + 121.065 30.030 2 + 123.042 9259.259 924 + 124.046 520.520 51 + 125.051 10.010 0 + 128.059 10.010 0 + 130.038 10.010 0 + 131.047 180.180 17 + 133.063 310.310 30 + 134.062 30.030 2 + 135.040 50.050 4 + 136.050 80.080 7 + 137.058 1111.111 110 + 138.061 70.070 6 + 141.070 20.020 1 + 142.042 10.010 0 + 142.073 10.010 0 + 143.047 5835.836 582 + 144.052 790.791 78 + 145.060 70.070 6 + 146.057 140.140 13 + 147.043 520.520 51 + 148.042 100.100 9 + 149.046 1061.061 105 + 149.066 20.020 1 + 150.057 50.050 4 + 151.053 20.020 1 + 152.061 100.100 9 + 153.066 100.100 9 + 154.075 30.030 2 + 155.050 10.010 0 + 155.084 60.060 5 + 160.051 200.200 19 + 160.998 10.010 0 + 161.057 2072.072 206 + 162.064 380.380 37 + 163.043 10.010 0 + 163.065 50.050 4 + 164.068 10000.000 999 + 165.071 930.931 92 + 167.081 60.060 5 + 167.167 10.010 0 + 168.054 70.070 6 + 169.063 70.070 6 + 169.098 40.040 3 + 170.107 10.010 0 + 173.054 30.030 2 + 176.060 50.050 4 + 177.068 100.100 9 + 178.076 1151.151 114 + 179.082 2172.172 216 + 180.085 210.210 20 + 181.063 180.180 17 + 182.038 10.010 0 + 182.070 150.150 14 + 183.076 50.050 4 + 184.049 10.010 0 + 184.070 10.010 0 + 186.067 10.010 0 + 187.069 10.010 0 + 189.065 350.350 34 + 190.072 70.070 6 + 192.053 70.070 6 + 193.058 30.030 2 + 195.078 100.100 9 + 196.047 10.010 0 + 197.059 190.190 18 + 197.079 70.070 6 + 198.060 50.050 4 + 199.068 30.030 2 + 200.085 10.010 0 + 205.060 160.160 15 + 206.070 160.160 15 + 207.077 1891.892 188 + 207.155 10.010 0 + 208.081 340.340 33 + 208.246 10.010 0 + 209.057 40.040 3 + 209.103 10.010 0 + 210.065 2182.182 217 + 210.151 20.020 1 + 211.069 460.460 45 + 212.067 10.010 0 + 212.091 10.010 0 + 213.056 210.210 20 + 213.088 50.050 4 + 214.056 70.070 6 + 214.108 10.010 0 + 217.058 100.100 9 + 217.702 10.010 0 + 218.065 70.070 6 + 220.053 90.090 8 + 221.054 160.160 15 + 222.070 10.010 0 + 223.070 190.190 18 + 224.077 120.120 11 + 225.087 1321.321 131 + 226.056 20.020 1 + 226.086 180.180 17 + 227.066 70.070 6 + 228.072 60.060 5 + 232.983 10.010 0 + 234.065 150.150 14 + 235.072 670.671 66 + 236.078 240.240 23 + 237.052 100.100 9 + 238.060 540.540 53 + 239.066 380.380 37 + 240.074 30.030 2 + 241.039 30.030 2 + 242.054 560.561 55 + 243.057 80.080 7 + 249.059 10.010 0 + 251.066 30.030 2 + 252.076 10.010 0 + 253.081 400.400 39 + 254.083 60.060 5 + 254.156 10.010 0 + 255.063 130.130 12 + 255.120 10.010 0 + 256.069 890.891 88 + 256.143 10.010 0 + 257.070 90.090 8 + 263.904 10.010 0 + 264.917 10.010 0 + 270.416 10.010 0 + 271.079 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005941.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005941.txt new file mode 100644 index 0000000..749d4c6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005941.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PB005941 +RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2541 +COMMENT: CONFIDENCE confident structure +CH$NAME: Bicuculline +CH$NAME: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C20H17NO6 +CH$EXACT_MASS: 367.10559 +CH$SMILES: CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 +CH$IUPAC: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N +CH$LINK: PUBCHEM CID:10237 +CH$LINK: COMPTOX DTXSID3042687 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0009000000-7549cdeeb71ef4470dc1 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 190.084 80.080 7 + 249.051 20.020 1 + 277.046 50.050 4 + 279.060 10.010 0 + 289.046 10.010 0 + 295.054 10.010 0 + 307.056 860.861 85 + 308.060 120.120 11 + 319.056 110.110 10 + 320.059 10.010 0 + 325.067 110.110 10 + 326.071 20.020 1 + 337.068 50.050 4 + 350.098 20.020 1 + 367.822 10.010 0 + 368.109 10000.000 999 + 368.486 10.010 0 + 369.112 1641.642 163 + 370.115 80.080 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005942.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005942.txt new file mode 100644 index 0000000..471e67b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005942.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-IPB_Halle-PB005942 +RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2541 +COMMENT: CONFIDENCE confident structure +CH$NAME: Bicuculline +CH$NAME: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C20H17NO6 +CH$EXACT_MASS: 367.10559 +CH$SMILES: CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 +CH$IUPAC: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N +CH$LINK: PUBCHEM CID:10237 +CH$LINK: COMPTOX DTXSID3042687 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-066r-0009000000-d8e744c493912dace636 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 149.059 50.050 4 + 176.070 50.050 4 + 188.068 20.020 1 + 189.076 50.050 4 + 190.084 550.551 54 + 191.089 80.080 7 + 223.073 10.010 0 + 233.057 10.010 0 + 235.073 10.010 0 + 249.052 150.150 14 + 250.054 20.020 1 + 251.066 40.040 3 + 261.053 70.070 6 + 262.057 10.010 0 + 263.067 40.040 3 + 265.074 10.010 0 + 267.062 30.030 2 + 277.047 580.581 57 + 278.051 90.090 8 + 279.062 120.120 11 + 280.067 10.010 0 + 281.076 80.080 7 + 282.081 10.010 0 + 289.047 170.170 16 + 290.050 20.020 1 + 291.063 70.070 6 + 292.069 40.040 3 + 293.077 50.050 4 + 294.082 10.010 0 + 295.057 140.140 13 + 296.060 10.010 0 + 297.073 20.020 1 + 303.062 50.050 4 + 307.057 7747.748 773 + 307.297 10.010 0 + 308.060 1171.171 116 + 309.067 110.110 10 + 310.079 10.010 0 + 319.057 1011.011 100 + 320.061 150.150 14 + 321.073 50.050 4 + 325.067 580.581 57 + 326.071 90.090 8 + 332.087 20.020 1 + 335.076 60.060 5 + 337.068 310.310 30 + 338.071 40.040 3 + 339.086 20.020 1 + 350.098 110.110 10 + 351.100 20.020 1 + 367.722 10.010 0 + 367.857 10.010 0 + 368.110 10000.000 999 + 369.113 1751.752 174 + 370.115 80.080 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005943.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005943.txt new file mode 100644 index 0000000..cf16af3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005943.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-IPB_Halle-PB005943 +RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2541 +COMMENT: CONFIDENCE confident structure +CH$NAME: Bicuculline +CH$NAME: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C20H17NO6 +CH$EXACT_MASS: 367.10559 +CH$SMILES: CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 +CH$IUPAC: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N +CH$LINK: PUBCHEM CID:10237 +CH$LINK: COMPTOX DTXSID3042687 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0a4i-0039000000-01b4f70e0d954ed7658e +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 149.058 60.120 5 + 175.036 10.020 0 + 176.069 100.200 9 + 177.017 10.020 0 + 188.068 40.080 3 + 189.077 110.220 10 + 190.084 601.202 59 + 191.088 80.160 7 + 219.043 10.020 0 + 221.058 30.060 2 + 223.073 40.080 3 + 233.057 50.100 4 + 235.074 40.080 3 + 239.069 10.020 0 + 247.039 10.020 0 + 249.051 711.423 70 + 250.055 90.180 8 + 251.067 110.220 10 + 252.070 10.020 0 + 261.051 300.601 29 + 262.056 40.080 3 + 263.068 70.140 6 + 264.074 10.020 0 + 265.051 20.040 1 + 266.054 10.020 0 + 267.062 100.200 9 + 268.066 10.020 0 + 277.046 2294.589 228 + 278.050 350.701 34 + 279.062 450.902 44 + 280.067 70.140 6 + 281.073 70.140 6 + 282.070 10.020 0 + 289.046 430.862 42 + 290.050 70.140 6 + 291.061 160.321 15 + 292.070 90.180 8 + 293.076 80.160 7 + 295.056 250.501 24 + 296.060 40.080 3 + 297.073 40.080 3 + 303.061 80.160 7 + 304.065 10.020 0 + 307.057 10000.000 999 + 308.060 1553.106 154 + 309.069 170.341 16 + 310.079 10.020 0 + 311.055 10.020 0 + 319.057 1092.184 108 + 320.061 200.401 19 + 321.071 60.120 5 + 322.085 10.020 0 + 325.067 350.701 34 + 326.071 50.100 4 + 332.087 30.060 2 + 333.078 10.020 0 + 335.075 100.200 9 + 336.077 10.020 0 + 337.067 190.381 18 + 338.073 30.060 2 + 339.084 20.040 1 + 350.099 70.140 6 + 351.101 10.020 0 + 353.084 10.020 0 + 368.109 1793.587 178 + 369.112 330.661 32 + 370.114 10.020 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005944.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005944.txt new file mode 100644 index 0000000..f1166ae --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005944.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-IPB_Halle-PB005944 +RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2541 +COMMENT: CONFIDENCE confident structure +CH$NAME: Bicuculline +CH$NAME: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C20H17NO6 +CH$EXACT_MASS: 367.10559 +CH$SMILES: CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 +CH$IUPAC: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 +CH$LINK: INCHIKEY IYGYMKDQCDOMRE-ZWKOTPCHSA-N +CH$LINK: PUBCHEM CID:10237 +CH$LINK: COMPTOX DTXSID3042687 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004j-0091000000-4bda65b490b53129adf9 +PK$NUM_PEAK: 116 +PK$PEAK: m/z int. rel.int. + 135.042 10.010 0 + 147.042 10.010 0 + 149.022 10.010 0 + 149.057 50.050 4 + 159.052 40.040 3 + 160.064 20.020 1 + 161.059 20.020 1 + 163.052 30.030 2 + 165.067 120.120 11 + 166.073 10.010 0 + 167.084 20.020 1 + 174.056 10.010 0 + 175.043 30.030 2 + 176.068 290.290 28 + 177.016 150.150 14 + 177.068 50.050 4 + 179.033 10.010 0 + 181.061 10.010 0 + 187.042 10.010 0 + 188.068 160.160 15 + 189.075 220.220 21 + 190.083 760.761 75 + 191.049 90.090 8 + 191.081 40.040 3 + 192.051 10.010 0 + 193.060 140.140 13 + 194.064 10.010 0 + 195.076 10.010 0 + 203.045 10.010 0 + 205.061 160.160 15 + 206.067 30.030 2 + 207.076 20.020 1 + 209.058 60.060 5 + 210.061 10.010 0 + 211.070 20.020 1 + 217.059 10.010 0 + 219.041 500.500 49 + 220.046 70.070 6 + 221.056 820.821 81 + 222.061 130.130 12 + 223.072 350.350 34 + 224.075 30.030 2 + 225.049 20.020 1 + 231.040 20.020 1 + 233.056 640.641 63 + 234.060 100.100 9 + 235.071 160.160 15 + 236.069 20.020 1 + 237.051 150.150 14 + 238.057 20.020 1 + 239.066 60.060 5 + 245.059 20.020 1 + 247.035 310.310 30 + 248.044 60.060 5 + 249.051 8708.709 869 + 249.367 10.010 0 + 250.054 1221.221 121 + 251.065 550.551 54 + 252.069 90.090 8 + 253.051 30.030 2 + 259.037 10.010 0 + 261.051 1591.592 158 + 261.152 10.010 0 + 262.056 270.270 26 + 263.065 190.190 18 + 264.071 30.030 2 + 265.047 90.090 8 + 266.052 120.120 11 + 267.061 390.390 38 + 268.064 40.040 3 + 273.055 10.010 0 + 274.072 10.010 0 + 275.065 30.030 2 + 276.057 10.010 0 + 276.817 10.010 0 + 277.045 10000.000 999 + 277.448 10.010 0 + 278.049 1711.712 170 + 279.061 2932.933 292 + 280.064 460.460 45 + 281.054 80.080 7 + 282.048 30.030 2 + 283.055 10.010 0 + 289.045 870.871 86 + 290.048 180.180 17 + 291.061 280.280 27 + 292.067 130.130 12 + 293.072 70.070 6 + 294.055 10.010 0 + 295.056 220.220 21 + 296.062 40.040 3 + 297.067 20.020 1 + 303.061 170.170 16 + 304.067 30.030 2 + 305.047 20.020 1 + 306.061 50.050 4 + 307.055 4104.104 409 + 308.059 720.721 71 + 309.070 100.100 9 + 310.077 10.010 0 + 311.049 40.040 3 + 317.044 30.030 2 + 318.058 10.010 0 + 319.055 340.340 33 + 320.055 230.230 22 + 321.058 60.060 5 + 325.065 50.050 4 + 332.087 10.010 0 + 334.066 30.030 2 + 335.074 120.120 11 + 336.076 20.020 1 + 337.066 10.010 0 + 338.083 10.010 0 + 350.098 10.010 0 + 353.082 10.010 0 + 368.106 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005945.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005945.txt new file mode 100644 index 0000000..7444f8f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005945.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PB005945 +RECORD_TITLE: Apomorphine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2542 +COMMENT: CONFIDENCE confident structure +CH$NAME: Apomorphine +CH$NAME: (6aS)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C17H17NO2 +CH$EXACT_MASS: 267.12593 +CH$SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O +CH$IUPAC: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +CH$LINK: INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N +CH$LINK: PUBCHEM CID:6005 +CH$LINK: COMPTOX DTXSID8022614 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014r-0090000000-29608efdadd8efd375a6 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 191.083 70.070 6 + 207.079 20.020 1 + 219.078 1841.842 183 + 220.082 250.250 24 + 221.084 10.010 0 + 225.088 30.030 2 + 236.076 10.010 0 + 237.088 8498.498 848 + 238.092 1051.051 104 + 239.096 60.060 5 + 267.118 30.030 2 + 267.934 10.010 0 + 268.130 10000.000 999 + 269.134 1451.451 144 + 270.136 80.080 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005946.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005946.txt new file mode 100644 index 0000000..4a3e4bf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005946.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB005946 +RECORD_TITLE: Apomorphine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2542 +COMMENT: CONFIDENCE confident structure +CH$NAME: Apomorphine +CH$NAME: (6aS)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C17H17NO2 +CH$EXACT_MASS: 267.12593 +CH$SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O +CH$IUPAC: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +CH$LINK: INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N +CH$LINK: PUBCHEM CID:6005 +CH$LINK: COMPTOX DTXSID8022614 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-052772c02bbf103a3ef5 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 189.068 20.020 1 + 190.076 20.020 1 + 191.083 540.540 53 + 192.086 60.060 5 + 200.060 10.010 0 + 201.067 30.030 2 + 202.073 10.010 0 + 207.078 50.050 4 + 208.082 10.010 0 + 218.070 20.020 1 + 219.078 4034.034 402 + 220.081 610.611 60 + 221.085 30.030 2 + 225.088 20.020 1 + 236.077 10.010 0 + 236.923 10.010 0 + 237.088 10000.000 999 + 238.092 1371.371 136 + 239.096 70.070 6 + 268.130 1451.451 144 + 269.133 240.240 23 + 270.136 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005947.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005947.txt new file mode 100644 index 0000000..3895e82 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005947.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-IPB_Halle-PB005947 +RECORD_TITLE: Apomorphine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2542 +COMMENT: CONFIDENCE confident structure +CH$NAME: Apomorphine +CH$NAME: (6aS)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C17H17NO2 +CH$EXACT_MASS: 267.12593 +CH$SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O +CH$IUPAC: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 +CH$LINK: INCHIKEY VMWNQDUVQKEIOC-CYBMUJFWSA-N +CH$LINK: PUBCHEM CID:6005 +CH$LINK: COMPTOX DTXSID8022614 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kr-0290000000-1e831a8078d43cfbdb51 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 179.084 20.040 1 + 187.053 30.060 2 + 188.061 10.020 0 + 189.069 150.301 14 + 190.075 180.361 17 + 191.084 4559.118 454 + 192.087 551.102 54 + 193.091 20.040 1 + 200.060 80.160 7 + 201.068 220.441 21 + 202.074 80.160 7 + 205.064 20.040 1 + 207.079 90.180 8 + 208.082 30.060 2 + 209.091 20.040 1 + 218.071 180.361 17 + 219.078 9589.179 957 + 220.082 1492.986 148 + 221.084 60.120 5 + 225.089 10.020 0 + 233.091 10.020 0 + 236.076 10.020 0 + 237.088 10000.000 999 + 238.092 1452.906 144 + 239.096 80.160 7 + 268.129 200.401 19 + 269.135 30.060 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005961.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005961.txt new file mode 100644 index 0000000..25ffbdf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005961.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB005961 +RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:10 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2561 +COMMENT: CONFIDENCE confident structure +CH$NAME: Safranin +CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H19N4]+ +CH$EXACT_MASS: 315.16097 +CH$SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1 +CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:2723801 +CH$LINK: COMPTOX DTXSID40369103 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-014i-0009000000-54734d2bb7494559e436 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 315.156 10000.000 999 + 315.585 10.010 0 + 316.159 1751.752 174 + 317.160 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005962.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005962.txt new file mode 100644 index 0000000..51164c1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005962.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB005962 +RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2561 +COMMENT: CONFIDENCE confident structure +CH$NAME: Safranin +CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H19N4]+ +CH$EXACT_MASS: 315.16097 +CH$SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1 +CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:2723801 +CH$LINK: COMPTOX DTXSID40369103 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-014i-0009000000-2c419d50b79be7710de6 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 299.127 10.010 0 + 314.952 10.010 0 + 315.157 10000.000 999 + 316.159 1691.692 168 + 317.162 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005963.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005963.txt new file mode 100644 index 0000000..541dffc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005963.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB005963 +RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:20 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2561 +COMMENT: CONFIDENCE confident structure +CH$NAME: Safranin +CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H19N4]+ +CH$EXACT_MASS: 315.16097 +CH$SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1 +CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:2723801 +CH$LINK: COMPTOX DTXSID40369103 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-014i-0009000000-d76884d15cd54658d12c +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 238.118 30.030 2 + 298.128 20.020 1 + 299.125 30.030 2 + 300.132 20.020 1 + 314.925 10.010 0 + 315.156 10000.000 999 + 316.159 1651.652 164 + 317.162 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005981.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005981.txt new file mode 100644 index 0000000..4784762 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005981.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-IPB_Halle-PB005981 +RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:25 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2561 +COMMENT: CONFIDENCE confident structure +CH$NAME: Safranin +CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H19N4]+ +CH$EXACT_MASS: 315.16097 +CH$SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1 +CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:2723801 +CH$LINK: COMPTOX DTXSID40369103 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-014i-0009000000-1f3955e1e5f08c84321d +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 210.099 10.010 0 + 223.097 20.020 1 + 237.110 30.030 2 + 238.118 190.190 18 + 239.121 20.020 1 + 273.121 30.030 2 + 274.128 20.020 1 + 280.095 10.010 0 + 281.101 10.010 0 + 283.106 10.010 0 + 284.112 20.020 1 + 285.109 10.010 0 + 286.127 10.010 0 + 287.135 10.010 0 + 288.145 40.040 3 + 297.120 30.030 2 + 298.128 100.100 9 + 299.125 230.230 22 + 300.131 150.150 14 + 301.133 20.020 1 + 313.139 20.020 1 + 314.147 50.050 4 + 314.937 10.010 0 + 315.156 10000.000 999 + 316.159 1721.722 171 + 317.161 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005982.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005982.txt new file mode 100644 index 0000000..3292f63 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005982.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-IPB_Halle-PB005982 +RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:30 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2561 +COMMENT: CONFIDENCE confident structure +CH$NAME: Safranin +CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H19N4]+ +CH$EXACT_MASS: 315.16097 +CH$SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1 +CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:2723801 +CH$LINK: COMPTOX DTXSID40369103 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-014i-0039000000-7cf1ae0020d0c9ea736e +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 196.085 10.010 0 + 197.093 40.040 3 + 198.098 10.010 0 + 208.091 10.010 0 + 209.097 10.010 0 + 210.100 110.110 10 + 211.106 70.070 6 + 212.112 40.040 3 + 213.111 10.010 0 + 220.083 10.010 0 + 221.092 20.020 1 + 222.100 40.040 3 + 223.096 170.170 16 + 224.101 20.020 1 + 237.110 230.230 22 + 238.118 1081.081 107 + 239.120 140.140 13 + 248.114 10.010 0 + 256.094 20.020 1 + 257.101 20.020 1 + 258.101 10.010 0 + 259.107 10.010 0 + 260.114 30.030 2 + 261.120 10.010 0 + 269.102 10.010 0 + 270.108 10.010 0 + 271.114 20.020 1 + 272.114 40.040 3 + 273.122 200.200 19 + 274.128 100.100 9 + 275.134 20.020 1 + 279.088 10.010 0 + 280.095 60.060 5 + 281.102 50.050 4 + 282.100 50.050 4 + 283.106 90.090 8 + 284.111 100.100 9 + 285.111 50.050 4 + 286.128 50.050 4 + 287.136 90.090 8 + 288.144 180.180 17 + 289.147 20.020 1 + 296.114 20.020 1 + 297.122 220.220 21 + 298.128 410.410 40 + 299.126 1161.161 115 + 300.131 620.621 61 + 301.135 80.080 7 + 313.140 120.120 11 + 314.147 230.230 22 + 314.944 10.010 0 + 315.156 10000.000 999 + 316.159 1781.782 177 + 317.161 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005983.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005983.txt new file mode 100644 index 0000000..9c4b616 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005983.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-IPB_Halle-PB005983 +RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:35 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2561 +COMMENT: CONFIDENCE confident structure +CH$NAME: Safranin +CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H19N4]+ +CH$EXACT_MASS: 315.16097 +CH$SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1 +CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:2723801 +CH$LINK: COMPTOX DTXSID40369103 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-014r-0095000000-6c9eb2cf497b4904ba8b +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 167.070 20.020 1 + 168.075 10.010 0 + 180.076 10.010 0 + 181.078 10.010 0 + 182.079 20.020 1 + 183.087 10.010 0 + 193.073 10.010 0 + 194.077 10.010 0 + 195.083 30.030 2 + 196.086 80.080 7 + 197.093 360.360 35 + 198.097 90.090 8 + 199.102 10.010 0 + 204.070 10.010 0 + 205.074 20.020 1 + 206.075 40.040 3 + 207.083 50.050 4 + 208.089 100.100 9 + 209.094 50.050 4 + 210.100 770.771 76 + 211.106 540.540 53 + 212.111 180.180 17 + 213.111 40.040 3 + 219.087 10.010 0 + 220.084 140.140 13 + 221.091 180.180 17 + 222.096 290.290 28 + 223.095 910.911 90 + 224.100 140.140 13 + 231.087 10.010 0 + 232.093 20.020 1 + 233.098 30.030 2 + 234.101 30.030 2 + 235.100 20.020 1 + 236.105 40.040 3 + 237.110 1791.792 178 + 238.117 4144.144 413 + 239.121 480.480 47 + 240.126 10.010 0 + 242.083 10.010 0 + 243.087 20.020 1 + 244.090 10.010 0 + 245.097 20.020 1 + 246.103 30.030 2 + 247.110 40.040 3 + 248.114 70.070 6 + 249.119 20.020 1 + 255.089 50.050 4 + 256.095 150.150 14 + 257.099 130.130 12 + 258.099 120.120 11 + 259.107 80.080 7 + 260.114 170.170 16 + 261.120 50.050 4 + 262.129 30.030 2 + 266.078 20.020 1 + 267.084 20.020 1 + 268.084 30.030 2 + 269.100 70.070 6 + 270.109 130.130 12 + 271.114 150.150 14 + 272.114 340.340 33 + 273.122 1031.031 102 + 274.127 410.410 40 + 275.134 70.070 6 + 279.087 90.090 8 + 280.095 400.400 39 + 281.100 220.220 21 + 282.099 350.350 34 + 283.105 440.440 43 + 284.109 520.520 51 + 285.111 250.250 24 + 286.127 360.360 35 + 287.135 490.490 48 + 288.144 530.530 52 + 289.146 80.080 7 + 296.113 140.140 13 + 297.121 980.981 97 + 298.127 1251.251 124 + 299.125 4634.635 462 + 300.130 1821.822 181 + 301.135 190.190 18 + 312.121 20.020 1 + 313.139 650.651 64 + 314.147 730.731 72 + 314.917 10.010 0 + 315.155 10000.000 999 + 315.510 10.010 0 + 315.617 10.010 0 + 316.158 1841.842 183 + 317.160 20.020 1 + 329.111 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005984.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005984.txt new file mode 100644 index 0000000..98e4ed0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005984.txt @@ -0,0 +1,174 @@ +ACCESSION: MSBNK-IPB_Halle-PB005984 +RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:40 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2561 +COMMENT: CONFIDENCE confident structure +CH$NAME: Safranin +CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C20H19N4]+ +CH$EXACT_MASS: 315.16097 +CH$SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1 +CH$LINK: INCHIKEY WULISCVZERSMML-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:2723801 +CH$LINK: COMPTOX DTXSID40369103 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-000b-0091000000-51a17a2068de36f4a0aa +PK$NUM_PEAK: 146 +PK$PEAK: m/z int. rel.int. + 115.054 10.010 0 + 130.065 10.010 0 + 131.059 10.010 0 + 141.065 10.010 0 + 143.069 10.010 0 + 144.076 10.010 0 + 145.073 30.030 2 + 146.076 10.010 0 + 152.058 10.010 0 + 153.063 10.010 0 + 154.065 10.010 0 + 155.060 30.030 2 + 157.069 10.010 0 + 158.071 10.010 0 + 160.085 10.010 0 + 165.067 40.040 3 + 166.064 40.040 3 + 167.070 120.120 11 + 168.070 60.060 5 + 169.073 70.070 6 + 170.077 30.030 2 + 171.087 10.010 0 + 172.084 10.010 0 + 179.065 30.030 2 + 180.073 60.060 5 + 181.078 60.060 5 + 182.080 110.110 10 + 183.086 70.070 6 + 184.087 20.020 1 + 185.094 10.010 0 + 186.101 10.010 0 + 191.067 20.020 1 + 192.067 30.030 2 + 193.075 90.090 8 + 194.079 80.080 7 + 195.081 200.200 19 + 196.085 530.530 52 + 197.092 1331.331 132 + 198.098 390.390 38 + 199.101 30.030 2 + 203.062 20.020 1 + 204.069 50.050 4 + 205.072 100.100 9 + 206.071 280.280 27 + 207.079 200.200 19 + 208.082 330.330 32 + 209.091 220.220 21 + 210.099 3793.794 378 + 210.235 10.010 0 + 211.106 2242.242 223 + 212.109 560.561 55 + 213.111 80.080 7 + 217.077 10.010 0 + 218.081 50.050 4 + 219.085 50.050 4 + 220.084 760.761 75 + 221.091 760.761 75 + 222.095 1151.151 114 + 223.095 2692.693 268 + 224.099 370.370 36 + 225.106 20.020 1 + 227.065 10.010 0 + 228.074 20.020 1 + 229.075 40.040 3 + 230.085 30.030 2 + 231.087 100.100 9 + 232.093 80.080 7 + 233.096 160.160 15 + 234.100 70.070 6 + 235.096 100.100 9 + 236.105 160.160 15 + 236.991 10.010 0 + 237.110 7157.157 714 + 237.302 10.010 0 + 237.477 10.010 0 + 237.936 10.010 0 + 238.117 7597.598 758 + 239.121 890.891 88 + 240.125 10.010 0 + 241.079 30.030 2 + 242.083 100.100 9 + 243.086 70.070 6 + 244.091 70.070 6 + 245.100 160.160 15 + 246.103 140.140 13 + 247.109 190.190 18 + 248.114 210.210 20 + 249.120 40.040 3 + 252.078 10.010 0 + 253.078 30.030 2 + 254.087 50.050 4 + 255.089 380.380 37 + 256.095 600.601 59 + 257.098 620.621 61 + 258.099 540.540 53 + 259.106 280.280 27 + 260.115 370.370 36 + 261.121 140.140 13 + 262.129 90.090 8 + 263.134 10.010 0 + 265.073 20.020 1 + 266.080 110.110 10 + 267.083 130.130 12 + 268.086 180.180 17 + 269.102 400.400 39 + 270.107 460.460 45 + 271.113 620.621 61 + 272.115 1601.602 159 + 273.122 2432.432 242 + 274.128 850.851 84 + 275.133 120.120 11 + 276.133 10.010 0 + 279.087 590.591 58 + 280.095 1141.141 113 + 281.099 690.691 68 + 282.100 1371.371 136 + 283.105 1101.101 109 + 284.106 1961.962 195 + 285.111 770.771 76 + 286.129 1451.451 144 + 287.136 1461.461 145 + 288.143 750.751 74 + 289.147 110.110 10 + 294.098 10.010 0 + 295.106 80.080 7 + 296.114 690.691 68 + 297.121 2392.392 238 + 298.126 2552.552 254 + 298.791 10.010 0 + 298.893 10.010 0 + 298.958 10.010 0 + 299.125 10000.000 999 + 299.413 10.010 0 + 299.524 10.010 0 + 299.719 10.010 0 + 299.830 10.010 0 + 300.130 2892.893 288 + 301.135 260.260 25 + 311.125 40.040 3 + 312.130 100.100 9 + 313.140 1731.732 172 + 314.147 1131.131 112 + 315.156 5705.706 569 + 316.159 1081.081 107 + 317.118 30.030 2 + 329.111 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006001.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006001.txt new file mode 100644 index 0000000..ca81007 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006001.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-IPB_Halle-PB006001 +RECORD_TITLE: NAD+; LC-ESI-QTOF; MS2; CE:10 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2581 +COMMENT: CONFIDENCE confident structure +CH$NAME: NAD+ +CH$NAME: Nicotinamide dinucleotide +CH$NAME: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C21H28N7O14P2]+ +CH$EXACT_MASS: 664.11695 +CH$SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N +CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +CH$LINK: INCHIKEY BAWFJGJZGIEFAR-NNYOXOHSSA-O +CH$LINK: PUBCHEM CID:5893 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-03di-0000059000-1b20990e7cd9cd339b93 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 123.049 10.010 0 + 136.061 70.070 6 + 232.080 340.340 33 + 233.084 20.020 1 + 250.090 30.030 2 + 335.072 10.010 0 + 348.064 60.060 5 + 410.022 10.010 0 + 428.032 840.841 83 + 429.036 70.070 6 + 444.083 40.040 3 + 524.053 2472.472 246 + 525.056 420.420 41 + 525.184 10.010 0 + 526.055 60.060 5 + 529.053 30.030 2 + 542.063 4584.584 457 + 542.350 10.010 0 + 543.065 680.681 67 + 544.071 100.100 9 + 544.200 10.010 0 + 663.618 10.010 0 + 663.903 10.010 0 + 664.110 10000.000 999 + 664.294 20.020 1 + 664.498 30.030 2 + 664.691 20.020 1 + 664.895 10.010 0 + 665.112 2272.272 226 + 665.264 10.010 0 + 665.433 10.010 0 + 665.659 10.010 0 + 666.114 370.370 36 + 667.118 30.030 2 + 933.017 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006002.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006002.txt new file mode 100644 index 0000000..0173a12 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006002.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-IPB_Halle-PB006002 +RECORD_TITLE: NAD+; LC-ESI-QTOF; MS2; CE:15 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2581 +COMMENT: CONFIDENCE confident structure +CH$NAME: NAD+ +CH$NAME: Nicotinamide dinucleotide +CH$NAME: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C21H28N7O14P2]+ +CH$EXACT_MASS: 664.11695 +CH$SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N +CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +CH$LINK: INCHIKEY BAWFJGJZGIEFAR-NNYOXOHSSA-O +CH$LINK: PUBCHEM CID:5893 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0096-0010392000-c7aac3decfe86944a405 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 136.060 690.691 68 + 137.060 20.020 1 + 219.087 10.010 0 + 232.080 2402.402 239 + 233.083 290.290 28 + 234.075 10.010 0 + 250.090 240.240 23 + 328.099 10.010 0 + 330.055 50.050 4 + 335.063 60.060 5 + 348.066 270.270 26 + 349.067 10.010 0 + 370.989 100.100 9 + 371.993 10.010 0 + 388.998 10.010 0 + 410.022 70.070 6 + 415.033 10.010 0 + 427.587 10.010 0 + 428.032 6696.697 668 + 428.203 10.010 0 + 428.364 10.010 0 + 428.462 10.010 0 + 429.034 720.721 71 + 429.166 10.010 0 + 430.038 120.120 11 + 431.034 10.010 0 + 444.088 290.290 28 + 445.090 50.050 4 + 511.045 20.020 1 + 523.668 10.010 0 + 524.052 10000.000 999 + 524.513 20.020 1 + 524.653 10.010 0 + 524.775 10.010 0 + 524.890 10.010 0 + 525.056 1671.672 166 + 525.205 30.030 2 + 526.054 280.280 27 + 527.051 10.010 0 + 529.054 100.100 9 + 530.060 20.020 1 + 541.869 10.010 0 + 542.063 9469.470 945 + 542.302 20.020 1 + 542.419 10.010 0 + 542.597 10.010 0 + 542.744 10.010 0 + 543.067 1621.622 161 + 544.067 260.260 25 + 545.065 20.020 1 + 664.110 4354.355 434 + 664.253 60.060 5 + 664.460 10.010 0 + 665.112 1071.071 106 + 665.308 20.020 1 + 665.425 10.010 0 + 666.114 220.220 21 + 667.117 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006003.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006003.txt new file mode 100644 index 0000000..173acba --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006003.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-IPB_Halle-PB006003 +RECORD_TITLE: NAD+; LC-ESI-QTOF; MS2; CE:20 eV; M+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2581 +COMMENT: CONFIDENCE confident structure +CH$NAME: NAD+ +CH$NAME: Nicotinamide dinucleotide +CH$NAME: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C21H28N7O14P2]+ +CH$EXACT_MASS: 664.11695 +CH$SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N +CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 +CH$LINK: INCHIKEY BAWFJGJZGIEFAR-NNYOXOHSSA-O +CH$LINK: PUBCHEM CID:5893 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-004i-0020950000-d74b870e54380d36f493 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 123.052 10.010 0 + 136.060 1121.121 111 + 137.062 50.050 4 + 193.048 10.010 0 + 232.080 2662.663 265 + 233.082 290.290 28 + 234.086 10.010 0 + 250.091 200.200 19 + 251.095 10.010 0 + 312.045 30.030 2 + 328.099 10.010 0 + 330.056 70.070 6 + 331.059 10.010 0 + 335.059 20.020 1 + 348.066 540.540 53 + 349.067 50.050 4 + 370.988 50.050 4 + 388.999 10.010 0 + 410.021 70.070 6 + 415.030 10.010 0 + 426.070 10.010 0 + 427.655 10.010 0 + 428.031 10000.000 999 + 428.212 10.010 0 + 428.486 10.010 0 + 428.785 10.010 0 + 429.034 1191.191 118 + 430.035 170.170 16 + 444.086 410.410 40 + 445.086 70.070 6 + 446.100 10.010 0 + 524.052 4024.024 401 + 525.056 670.671 66 + 526.056 110.110 10 + 529.050 10.010 0 + 542.062 1991.992 198 + 543.064 340.340 33 + 544.067 70.070 6 + 664.109 310.310 30 + 664.303 10.010 0 + 665.107 80.080 7 + 666.108 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006004.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006004.txt new file mode 100644 index 0000000..247d688 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006004.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB006004 +RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:10 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2601 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sinapine +CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C16H24NO5]+ +CH$EXACT_MASS: 310.16545 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC +CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 +CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:5280385 +CH$LINK: COMPTOX DTXSID10171957 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0udi-0092000000-57b6d7af206f0f8438e3 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 175.036 10.010 0 + 207.060 20.020 1 + 250.879 10.010 0 + 251.087 10000.000 999 + 252.091 1031.031 102 + 253.094 20.020 1 + 310.160 3193.193 318 + 311.163 450.450 44 + 312.163 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006005.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006005.txt new file mode 100644 index 0000000..e1625e4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006005.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB006005 +RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:15 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2601 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sinapine +CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C16H24NO5]+ +CH$EXACT_MASS: 310.16545 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC +CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 +CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:5280385 +CH$LINK: COMPTOX DTXSID10171957 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0udi-0090000000-c865ce6a2d45509c5636 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 175.037 60.060 5 + 207.061 120.120 11 + 208.062 10.010 0 + 236.064 30.030 2 + 250.940 10.010 0 + 251.087 10000.000 999 + 251.435 10.010 0 + 252.091 1121.121 111 + 253.092 20.020 1 + 310.159 230.230 22 + 311.163 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006006.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006006.txt new file mode 100644 index 0000000..07aca74 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006006.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PB006006 +RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:20 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2601 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sinapine +CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C16H24NO5]+ +CH$EXACT_MASS: 310.16545 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC +CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 +CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:5280385 +CH$LINK: COMPTOX DTXSID10171957 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0udi-0090000000-c860008ae94305bdbb56 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 119.047 10.010 0 + 147.042 100.100 9 + 151.036 10.010 0 + 164.044 20.020 1 + 175.036 470.470 46 + 176.039 30.030 2 + 179.066 10.010 0 + 207.062 680.681 67 + 208.063 70.070 6 + 218.052 10.010 0 + 235.055 30.030 2 + 236.064 200.200 19 + 237.067 20.020 1 + 250.891 10.010 0 + 251.087 10000.000 999 + 251.376 10.010 0 + 252.090 1141.141 113 + 253.091 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006007.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006007.txt new file mode 100644 index 0000000..d0aad67 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006007.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-IPB_Halle-PB006007 +RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:25 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2601 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sinapine +CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C16H24NO5]+ +CH$EXACT_MASS: 310.16545 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC +CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 +CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:5280385 +CH$LINK: COMPTOX DTXSID10171957 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0udi-0390000000-fe4aa244978824523259 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 115.052 40.040 3 + 117.070 10.010 0 + 119.048 150.150 14 + 120.052 10.010 0 + 129.031 50.050 4 + 131.046 10.010 0 + 132.020 10.010 0 + 132.055 20.020 1 + 134.034 10.010 0 + 135.043 20.020 1 + 136.049 30.030 2 + 143.046 10.010 0 + 145.062 40.040 3 + 146.037 10.010 0 + 146.070 10.010 0 + 147.042 940.941 93 + 148.046 80.080 7 + 149.023 10.010 0 + 149.056 10.010 0 + 151.038 70.070 6 + 160.050 10.010 0 + 161.059 20.020 1 + 162.030 30.030 2 + 163.037 60.060 5 + 164.045 180.180 17 + 165.049 10.010 0 + 174.029 40.040 3 + 175.037 2802.803 279 + 176.041 260.260 25 + 177.051 20.020 1 + 179.069 120.120 11 + 180.056 10.010 0 + 181.084 20.020 1 + 190.059 70.070 6 + 191.034 70.070 6 + 192.041 70.070 6 + 193.047 10.010 0 + 206.054 20.020 1 + 207.062 2462.462 245 + 208.062 200.200 19 + 209.049 10.010 0 + 218.056 30.030 2 + 219.064 20.020 1 + 221.044 20.020 1 + 235.057 220.220 21 + 236.064 550.551 54 + 237.065 50.050 4 + 250.897 10.010 0 + 251.088 10000.000 999 + 251.528 10.010 0 + 252.091 1041.041 103 + 253.094 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006008.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006008.txt new file mode 100644 index 0000000..f502445 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006008.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-IPB_Halle-PB006008 +RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:30 eV; [M]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2601 +COMMENT: CONFIDENCE confident structure +CH$NAME: Sinapine +CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: [C16H24NO5]+ +CH$EXACT_MASS: 310.16545 +CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC +CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 +CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O +CH$LINK: PUBCHEM CID:5280385 +CH$LINK: COMPTOX DTXSID10171957 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +PK$SPLASH: splash10-0kdj-0950000000-61508103ba9b618dbf8f +PK$NUM_PEAK: 91 +PK$PEAK: m/z int. rel.int. + 115.052 160.160 15 + 116.054 30.030 2 + 117.073 30.030 2 + 118.041 40.040 3 + 119.047 1291.291 128 + 120.049 80.080 7 + 121.028 40.040 3 + 121.064 20.020 1 + 123.039 10.010 0 + 127.051 20.020 1 + 128.060 60.060 5 + 129.031 330.330 32 + 129.072 10.010 0 + 130.036 20.020 1 + 131.047 140.140 13 + 132.023 110.110 10 + 132.052 100.100 9 + 133.022 10.010 0 + 133.035 20.020 1 + 133.060 30.030 2 + 134.035 190.190 18 + 135.042 210.210 20 + 136.048 200.200 19 + 137.053 40.040 3 + 143.046 60.060 5 + 144.053 50.050 4 + 145.027 120.120 11 + 145.063 90.090 8 + 146.034 280.280 27 + 147.042 6356.356 634 + 148.045 540.540 53 + 149.023 330.330 32 + 149.060 20.020 1 + 150.025 30.030 2 + 151.037 340.340 33 + 152.043 30.030 2 + 153.087 10.010 0 + 157.027 10.010 0 + 157.065 10.010 0 + 159.045 10.010 0 + 160.014 70.070 6 + 160.046 30.030 2 + 161.019 10.010 0 + 161.056 100.100 9 + 162.029 380.380 37 + 163.036 640.641 63 + 164.044 1171.171 116 + 165.048 70.070 6 + 167.067 30.030 2 + 172.053 10.010 0 + 173.023 10.010 0 + 173.057 20.020 1 + 174.029 170.170 16 + 175.036 10000.000 999 + 176.040 940.941 93 + 177.024 50.050 4 + 177.050 90.090 8 + 178.023 10.010 0 + 178.056 20.020 1 + 179.067 820.821 81 + 180.055 80.080 7 + 181.040 10.010 0 + 181.085 50.050 4 + 189.048 50.050 4 + 190.058 390.390 38 + 191.033 330.330 32 + 191.071 10.010 0 + 192.038 310.310 30 + 192.097 10.010 0 + 193.044 160.160 15 + 194.047 10.010 0 + 203.030 10.010 0 + 205.042 10.010 0 + 206.054 180.180 17 + 207.061 5435.435 542 + 208.054 590.591 58 + 209.038 60.060 5 + 218.052 70.070 6 + 218.142 10.010 0 + 219.060 60.060 5 + 221.041 170.170 16 + 222.052 20.020 1 + 229.946 10.010 0 + 235.056 1231.231 122 + 235.141 10.010 0 + 236.063 930.931 92 + 237.068 70.070 6 + 251.087 7817.818 780 + 251.181 10.010 0 + 251.222 10.010 0 + 252.090 940.941 93 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006009.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006009.txt new file mode 100644 index 0000000..3ce6102 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006009.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB006009 +RECORD_TITLE: Adenosine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2621 +COMMENT: CONFIDENCE confident structure +CH$NAME: Adenosine +CH$NAME: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.09675 +CH$SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N +CH$LINK: PUBCHEM CID:60961 +CH$LINK: COMPTOX DTXSID1022558 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kr-0960000000-c27288ef88b7c9fada7c +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 119.034 30.030 2 + 136.060 10000.000 999 + 137.062 530.530 52 + 268.101 6876.877 686 + 269.103 690.691 68 + 270.106 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006010.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006010.txt new file mode 100644 index 0000000..b41f03c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006010.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB006010 +RECORD_TITLE: Adenosine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2621 +COMMENT: CONFIDENCE confident structure +CH$NAME: Adenosine +CH$NAME: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.09675 +CH$SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N +CH$LINK: PUBCHEM CID:60961 +CH$LINK: COMPTOX DTXSID1022558 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-b9c204c25a40d0b9d54e +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 119.034 90.090 8 + 136.060 10000.000 999 + 137.062 550.551 54 + 138.064 10.010 0 + 268.101 390.390 38 + 269.103 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006011.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006011.txt new file mode 100644 index 0000000..5cc752c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006011.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB006011 +RECORD_TITLE: Adenosine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2621 +COMMENT: CONFIDENCE confident structure +CH$NAME: Adenosine +CH$NAME: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.09675 +CH$SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N +CH$LINK: PUBCHEM CID:60961 +CH$LINK: COMPTOX DTXSID1022558 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-d29b79bb7074f6b6007f +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 119.034 220.220 21 + 120.036 10.010 0 + 136.061 10000.000 999 + 137.062 570.571 56 + 268.100 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006021.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006021.txt new file mode 100644 index 0000000..2b66385 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006021.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-IPB_Halle-PB006021 +RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2641 +COMMENT: CONFIDENCE confident structure +CH$NAME: (+/-) Salsolinol +CH$NAME: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H13NO2 +CH$EXACT_MASS: 179.09463 +CH$SMILES: CC1C2=CC(=C(C=C2CCN1)O)O +CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +CH$LINK: INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:54456 +CH$LINK: COMPTOX DTXSID70862117 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-01q9-0900000000-2c29348adb1dba658757 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 115.053 290.581 28 + 116.057 30.060 2 + 117.069 320.641 31 + 118.071 30.060 2 + 123.042 10.020 0 + 127.053 40.080 3 + 133.061 20.040 1 + 134.093 10.020 0 + 135.044 50.100 4 + 135.078 50.100 4 + 137.058 571.142 56 + 138.062 40.080 3 + 145.063 3977.956 396 + 146.067 340.681 33 + 147.069 10.020 0 + 148.051 10.020 0 + 151.073 330.661 32 + 152.077 20.040 1 + 161.057 10.020 0 + 163.074 8667.335 865 + 164.077 701.403 69 + 165.078 20.040 1 + 179.970 10.020 0 + 180.100 10000.000 999 + 180.444 10.020 0 + 181.103 831.663 82 + 182.106 20.040 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006041.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006041.txt new file mode 100644 index 0000000..0f3b680 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006041.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-IPB_Halle-PB006041 +RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2641 +COMMENT: CONFIDENCE confident structure +CH$NAME: (+/-) Salsolinol +CH$NAME: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H13NO2 +CH$EXACT_MASS: 179.09463 +CH$SMILES: CC1C2=CC(=C(C=C2CCN1)O)O +CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +CH$LINK: INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:54456 +CH$LINK: COMPTOX DTXSID70862117 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-01ot-0900000000-a28325af4d693ae8c614 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 115.052 1701.702 169 + 116.057 170.170 16 + 117.068 1571.572 156 + 118.072 150.150 14 + 119.049 20.020 1 + 123.043 60.060 5 + 126.044 10.010 0 + 127.052 240.240 23 + 128.056 20.020 1 + 130.040 10.010 0 + 133.062 130.130 12 + 134.045 10.010 0 + 134.064 10.010 0 + 134.092 20.020 1 + 135.045 180.180 17 + 135.077 250.250 24 + 136.079 10.010 0 + 137.058 880.881 87 + 138.062 50.050 4 + 144.056 10.010 0 + 144.973 10.010 0 + 145.063 10000.000 999 + 146.066 880.881 87 + 147.068 20.020 1 + 148.049 90.090 8 + 151.073 860.861 85 + 152.076 70.070 6 + 161.058 40.040 3 + 162.089 30.030 2 + 163.073 7267.267 725 + 164.077 640.641 63 + 165.080 10.010 0 + 180.100 2112.112 210 + 181.103 180.180 17 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006042.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006042.txt new file mode 100644 index 0000000..a3e6142 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006042.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PB006042 +RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2641 +COMMENT: CONFIDENCE confident structure +CH$NAME: (+/-) Salsolinol +CH$NAME: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H13NO2 +CH$EXACT_MASS: 179.09463 +CH$SMILES: CC1C2=CC(=C(C=C2CCN1)O)O +CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +CH$LINK: INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:54456 +CH$LINK: COMPTOX DTXSID70862117 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kb-0900000000-d89b4eb37f9694e3dbb2 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 115.053 5775.776 576 + 116.057 640.641 63 + 117.069 3333.333 332 + 118.071 330.330 32 + 119.047 80.080 7 + 120.057 10.010 0 + 123.043 230.230 22 + 124.049 20.020 1 + 126.045 50.050 4 + 127.053 750.751 74 + 128.057 70.070 6 + 130.040 110.110 10 + 131.047 20.020 1 + 133.062 410.410 40 + 134.039 100.100 9 + 134.058 10.010 0 + 134.090 50.050 4 + 135.046 130.130 12 + 135.077 480.480 47 + 136.047 30.030 2 + 136.081 40.040 3 + 137.058 600.601 59 + 138.061 30.030 2 + 143.048 20.020 1 + 144.056 40.040 3 + 144.954 10.010 0 + 145.064 10000.000 999 + 146.067 950.951 94 + 147.066 20.020 1 + 148.051 310.310 30 + 149.055 30.030 2 + 150.054 30.030 2 + 151.071 1011.011 100 + 152.075 100.100 9 + 161.058 70.070 6 + 162.084 10.010 0 + 163.074 2942.943 293 + 164.078 310.310 30 + 165.078 10.010 0 + 180.100 320.320 31 + 181.103 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006043.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006043.txt new file mode 100644 index 0000000..56b147d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006043.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-IPB_Halle-PB006043 +RECORD_TITLE: (+/-) Salsolinol; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2641 +COMMENT: CONFIDENCE confident structure +CH$NAME: (+/-) Salsolinol +CH$NAME: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H13NO2 +CH$EXACT_MASS: 179.09463 +CH$SMILES: CC1C2=CC(=C(C=C2CCN1)O)O +CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 +CH$LINK: INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:54456 +CH$LINK: COMPTOX DTXSID70862117 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0900000000-fd496b1ca2ec080ac77b +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 102.042 10.010 0 + 113.038 10.010 0 + 114.045 20.020 1 + 115.052 10000.000 999 + 116.058 1351.351 134 + 117.068 1581.582 157 + 118.069 180.180 17 + 119.053 30.030 2 + 119.071 10.010 0 + 120.054 40.040 3 + 122.059 30.030 2 + 123.042 610.611 60 + 124.047 80.080 7 + 125.038 10.010 0 + 126.045 310.310 30 + 127.053 980.981 97 + 128.058 140.140 13 + 130.040 260.260 25 + 131.049 70.070 6 + 132.043 110.110 10 + 133.060 270.270 26 + 134.040 340.340 33 + 135.043 40.040 3 + 135.077 110.110 10 + 136.047 150.150 14 + 137.056 60.060 5 + 143.059 20.020 1 + 144.056 120.120 11 + 145.063 1651.652 164 + 145.140 10.010 0 + 146.065 190.190 18 + 147.044 40.040 3 + 148.050 160.160 15 + 150.054 140.140 13 + 151.064 360.360 35 + 152.074 30.030 2 + 161.057 10.010 0 + 163.075 70.070 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006044.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006044.txt new file mode 100644 index 0000000..31ee495 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006044.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB006044 +RECORD_TITLE: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2661 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-acetonitrile +CH$NAME: 2-(1H-indol-3-yl)acetonitrile +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H8N2 +CH$EXACT_MASS: 156.06875 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N +CH$IUPAC: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +CH$LINK: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:351795 +CH$LINK: COMPTOX DTXSID5061118 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-42b4258b99c8588269de +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 117.056 1511.512 150 + 118.059 130.130 12 + 128.049 40.040 3 + 129.052 10.010 0 + 130.064 10000.000 999 + 130.342 10.010 0 + 131.067 850.851 84 + 132.070 10.010 0 + 146.059 10.010 0 + 155.059 70.070 6 + 156.064 40.040 3 + 157.074 490.490 48 + 158.077 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006045.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006045.txt new file mode 100644 index 0000000..5d5e4b1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006045.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PB006045 +RECORD_TITLE: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2661 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-acetonitrile +CH$NAME: 2-(1H-indol-3-yl)acetonitrile +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H8N2 +CH$EXACT_MASS: 156.06875 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N +CH$IUPAC: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +CH$LINK: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:351795 +CH$LINK: COMPTOX DTXSID5061118 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0900000000-dba18a56ff6cbe01fe5c +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 116.047 20.020 1 + 117.056 3993.994 398 + 118.059 310.310 30 + 128.048 150.150 14 + 129.053 20.020 1 + 129.966 10.010 0 + 130.063 10000.000 999 + 130.186 10.010 0 + 131.066 810.811 80 + 132.067 10.010 0 + 146.058 50.050 4 + 155.059 150.150 14 + 156.064 30.030 2 + 157.073 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006046.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006046.txt new file mode 100644 index 0000000..a1fc62b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006046.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB006046 +RECORD_TITLE: Indole-3-acetonitrile; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2661 +COMMENT: CONFIDENCE confident structure +CH$NAME: Indole-3-acetonitrile +CH$NAME: 2-(1H-indol-3-yl)acetonitrile +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C10H8N2 +CH$EXACT_MASS: 156.06875 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N +CH$IUPAC: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 +CH$LINK: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:351795 +CH$LINK: COMPTOX DTXSID5061118 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00lr-0900000000-cc0c89a2abe2633a9003 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 116.047 100.100 9 + 117.056 7367.367 735 + 118.059 610.611 60 + 128.048 510.510 50 + 129.054 60.060 5 + 130.063 10000.000 999 + 130.148 10.010 0 + 131.066 960.961 95 + 132.071 20.020 1 + 146.058 220.220 21 + 147.063 10.010 0 + 155.058 260.260 25 + 156.064 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006061.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006061.txt new file mode 100644 index 0000000..48e320e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006061.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB006061 +RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2681 +COMMENT: CONFIDENCE confident structure +CH$NAME: o-Anisic acid +CH$NAME: 2-methoxybenzoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H8O3 +CH$EXACT_MASS: 152.04734 +CH$SMILES: COC1=CC=CC=C1C(=O)O +CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) +CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:11370 +CH$LINK: COMPTOX DTXSID3060376 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-12ccf8ba5a601f24ec99 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 120.018 20.020 1 + 135.042 10000.000 999 + 136.045 650.651 64 + 137.048 20.020 1 + 153.053 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006062.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006062.txt new file mode 100644 index 0000000..646deda --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006062.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB006062 +RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2681 +COMMENT: CONFIDENCE confident structure +CH$NAME: o-Anisic acid +CH$NAME: 2-methoxybenzoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H8O3 +CH$EXACT_MASS: 152.04734 +CH$SMILES: COC1=CC=CC=C1C(=O)O +CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) +CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:11370 +CH$LINK: COMPTOX DTXSID3060376 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-6aea479dc8cb85208bc7 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 120.019 80.080 7 + 133.028 10.010 0 + 135.042 10000.000 999 + 136.046 670.671 66 + 137.047 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006063.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006063.txt new file mode 100644 index 0000000..4da00f2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006063.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB006063 +RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2681 +COMMENT: CONFIDENCE confident structure +CH$NAME: o-Anisic acid +CH$NAME: 2-methoxybenzoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H8O3 +CH$EXACT_MASS: 152.04734 +CH$SMILES: COC1=CC=CC=C1C(=O)O +CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) +CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:11370 +CH$LINK: COMPTOX DTXSID3060376 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-cfade89e06a07686d38a +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 120.018 330.330 32 + 121.025 20.020 1 + 133.025 10.010 0 + 134.932 10.010 0 + 135.042 10000.000 999 + 136.045 760.761 75 + 137.046 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006064.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006064.txt new file mode 100644 index 0000000..c7aeabc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006064.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB006064 +RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2701 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylalanine +CH$NAME: (2S)-2-amino-3-phenylpropanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.07898 +CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N +CH$LINK: PUBCHEM CID:6140 +CH$LINK: COMPTOX DTXSID4040763 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-99b1e46c9ca3032be112 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 103.052 50.100 4 + 118.064 70.140 6 + 119.071 40.080 3 + 120.079 10000.000 999 + 121.082 811.623 80 + 122.086 10.020 0 + 131.048 390.782 38 + 132.051 30.060 2 + 149.058 160.321 15 + 150.062 10.020 0 + 166.084 751.503 74 + 167.087 60.120 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006065.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006065.txt new file mode 100644 index 0000000..4815990 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006065.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB006065 +RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2701 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylalanine +CH$NAME: (2S)-2-amino-3-phenylpropanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.07898 +CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N +CH$LINK: PUBCHEM CID:6140 +CH$LINK: COMPTOX DTXSID4040763 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-c068f70074d7ced6b8b1 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 103.052 70.070 6 + 117.055 20.020 1 + 118.063 170.170 16 + 119.071 80.080 7 + 119.995 10.010 0 + 120.079 10000.000 999 + 121.082 840.841 83 + 122.085 10.010 0 + 131.048 120.120 11 + 149.057 20.020 1 + 166.084 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006081.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006081.txt new file mode 100644 index 0000000..20621e4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006081.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB006081 +RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2701 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylalanine +CH$NAME: (2S)-2-amino-3-phenylpropanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.07898 +CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 +CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N +CH$LINK: PUBCHEM CID:6140 +CH$LINK: COMPTOX DTXSID4040763 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-48fb6ee11fb845efdcf3 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 103.052 120.120 11 + 104.056 10.010 0 + 117.055 50.050 4 + 118.064 430.430 42 + 119.070 250.250 24 + 119.981 10.010 0 + 120.079 10000.000 999 + 120.339 10.010 0 + 121.082 850.851 84 + 122.084 10.010 0 + 131.049 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006082.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006082.txt new file mode 100644 index 0000000..9f509d2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006082.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB006082 +RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2721 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tryptophan +CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.08988 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N +CH$LINK: PUBCHEM CID:6305 +CH$LINK: COMPTOX DTXSID5021419 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-c85ba4facf645f32c4c7 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 115.052 10.010 0 + 117.058 30.030 2 + 118.064 220.220 21 + 119.067 10.010 0 + 130.063 60.060 5 + 132.079 230.230 22 + 133.082 20.020 1 + 142.063 60.060 5 + 143.071 60.060 5 + 144.079 730.731 72 + 145.082 60.060 5 + 146.058 4034.034 402 + 147.062 310.310 30 + 159.090 640.641 63 + 160.083 80.080 7 + 170.058 300.300 29 + 171.061 30.030 2 + 188.069 10000.000 999 + 189.072 990.991 98 + 190.075 30.030 2 + 205.095 90.090 8 + 206.097 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006083.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006083.txt new file mode 100644 index 0000000..54f8c4a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006083.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-IPB_Halle-PB006083 +RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2721 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tryptophan +CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.08988 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N +CH$LINK: PUBCHEM CID:6305 +CH$LINK: COMPTOX DTXSID5021419 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0002-0900000000-a765305b14a15909ae5b +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 115.053 130.130 12 + 116.055 20.020 1 + 117.058 240.240 23 + 118.064 1631.632 162 + 119.067 140.140 13 + 127.052 40.040 3 + 128.054 20.020 1 + 130.063 310.310 30 + 131.068 40.040 3 + 132.079 870.871 86 + 133.083 70.070 6 + 140.047 10.010 0 + 142.064 490.490 48 + 143.071 660.661 65 + 144.079 2532.532 252 + 145.080 240.240 23 + 146.058 10000.000 999 + 147.062 840.841 83 + 148.064 20.020 1 + 159.090 1181.181 117 + 160.081 200.200 19 + 161.079 10.010 0 + 170.058 1151.151 114 + 171.061 120.120 11 + 188.069 3453.453 344 + 189.071 390.390 38 + 190.074 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006084.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006084.txt new file mode 100644 index 0000000..64dd0cf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006084.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-IPB_Halle-PB006084 +RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2721 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tryptophan +CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.08988 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N +CH$LINK: PUBCHEM CID:6305 +CH$LINK: COMPTOX DTXSID5021419 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00kg-0900000000-b1fdf0c754d5a54a9297 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 115.053 1021.021 101 + 116.056 150.150 14 + 117.058 1281.281 127 + 118.064 6106.106 609 + 119.067 570.571 56 + 126.046 10.010 0 + 127.053 260.260 25 + 128.052 160.160 15 + 129.055 30.030 2 + 130.064 1341.341 133 + 131.068 200.200 19 + 132.079 2512.512 250 + 133.082 230.230 22 + 140.048 90.090 8 + 141.055 40.040 3 + 142.064 2122.122 211 + 143.071 4124.124 411 + 144.079 4224.224 421 + 145.075 460.460 45 + 145.967 10.010 0 + 146.059 10000.000 999 + 147.062 940.941 93 + 148.065 20.020 1 + 158.082 70.070 6 + 159.090 1381.381 137 + 160.078 330.330 32 + 161.074 20.020 1 + 170.058 2272.272 226 + 171.061 230.230 22 + 188.069 670.671 66 + 189.071 90.090 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006085.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006085.txt new file mode 100644 index 0000000..74484db --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006085.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-IPB_Halle-PB006085 +RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyramine +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.08406 +CH$SMILES: C1=CC(=CC=C1CCN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5610 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-65d023da9eb1b11298f7 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 103.054 20.020 1 + 121.063 10000.000 999 + 122.067 820.821 81 + 138.089 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006101.txt new file mode 100644 index 0000000..29fa4f4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006101.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB006101 +RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyramine +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.08406 +CH$SMILES: C1=CC(=CC=C1CCN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5610 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-7bf85350315173cf834d +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 103.052 60.060 5 + 119.046 40.040 3 + 120.055 10.010 0 + 121.064 10000.000 999 + 122.067 870.871 86 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006102.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006102.txt new file mode 100644 index 0000000..aa071c1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006102.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB006102 +RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2741 +COMMENT: CONFIDENCE confident structure +CH$NAME: Tyramine +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.08406 +CH$SMILES: C1=CC(=CC=C1CCN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5610 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00di-0900000000-6fee17263658cb5b3fe2 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 102.042 10.010 0 + 103.050 220.220 21 + 104.063 10.010 0 + 119.049 120.120 11 + 120.057 110.110 10 + 121.063 10000.000 999 + 121.784 10.010 0 + 121.813 10.010 0 + 122.067 870.871 86 + 134.937 30.030 2 + 152.955 10.010 0 + 159.871 10.010 0 + 232.958 20.020 1 + 422.495 10.010 0 + 439.515 10.010 0 + 582.782 10.010 0 + 935.095 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006103.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006103.txt new file mode 100644 index 0000000..c9d88d6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006103.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PB006103 +RECORD_TITLE: Phenylglycine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2761 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylglycine +CH$NAME: 2-amino-2-phenylacetic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H9NO2 +CH$EXACT_MASS: 151.06333 +CH$SMILES: C1=CC=C(C=C1)C(C(=O)O)N +CH$IUPAC: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) +CH$LINK: INCHIKEY ZGUNAGUHMKGQNY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3866 +CH$LINK: COMPTOX DTXSID70862455 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-977fbf01f8ff42a9231c +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 107.047 40.040 3 + 135.042 10000.000 999 + 136.046 720.721 71 + 137.048 10.010 0 + 152.069 160.160 15 + 153.072 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006104.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006104.txt new file mode 100644 index 0000000..f30a746 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006104.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-IPB_Halle-PB006104 +RECORD_TITLE: Phenylglycine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2761 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylglycine +CH$NAME: 2-amino-2-phenylacetic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H9NO2 +CH$EXACT_MASS: 151.06333 +CH$SMILES: C1=CC=C(C=C1)C(C(=O)O)N +CH$IUPAC: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) +CH$LINK: INCHIKEY ZGUNAGUHMKGQNY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3866 +CH$LINK: COMPTOX DTXSID70862455 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-c3f64210f913886692d3 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 107.046 140.140 13 + 108.058 10.010 0 + 135.043 10000.000 999 + 136.046 820.821 81 + 152.066 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006121.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006121.txt new file mode 100644 index 0000000..87b8ccf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006121.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PB006121 +RECORD_TITLE: Phenylglycine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2761 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phenylglycine +CH$NAME: 2-amino-2-phenylacetic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C8H9NO2 +CH$EXACT_MASS: 151.06333 +CH$SMILES: C1=CC=C(C=C1)C(C(=O)O)N +CH$IUPAC: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) +CH$LINK: INCHIKEY ZGUNAGUHMKGQNY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:3866 +CH$LINK: COMPTOX DTXSID70862455 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-04069023db5873b4f33e +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 106.070 100.100 9 + 107.046 380.380 37 + 116.971 30.030 2 + 134.946 110.110 10 + 135.042 10000.000 999 + 136.047 610.611 60 + 170.960 30.030 2 + 390.349 20.020 1 + 412.169 30.030 2 + 536.829 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006122.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006122.txt new file mode 100644 index 0000000..893b9a6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006122.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB006122 +RECORD_TITLE: Xanthotoxin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthotoxin +CH$NAME: 9-methoxyfuro[3,2-g]chromen-7-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H8O4 +CH$EXACT_MASS: 216.04226 +CH$SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 +CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +CH$LINK: INCHIKEY QXKHYNVANLEOEG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:4114 +CH$LINK: COMPTOX DTXSID8020830 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0090000000-cecd035cc60695427f78 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 158.035 10.010 0 + 161.059 110.110 10 + 173.058 70.070 6 + 174.030 60.060 5 + 185.022 110.110 10 + 186.025 10.010 0 + 189.053 120.120 11 + 190.056 10.010 0 + 202.024 890.891 88 + 203.028 80.080 7 + 216.037 10.010 0 + 216.903 10.010 0 + 217.048 10000.000 999 + 217.376 10.010 0 + 218.051 1011.011 100 + 219.053 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006143.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006143.txt new file mode 100644 index 0000000..b56967b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006143.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB006143 +RECORD_TITLE: Bergapten; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2841 +COMMENT: CONFIDENCE confident structure +CH$NAME: Bergapten +CH$NAME: 4-methoxyfuro[3,2-g]chromen-7-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H8O4 +CH$EXACT_MASS: 216.04226 +CH$SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 +CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2355 +CH$LINK: COMPTOX DTXSID1025560 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0090000000-927b1385246a4f40d60d +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 161.058 10.020 0 + 173.057 60.120 5 + 174.029 30.060 2 + 189.051 10.020 0 + 202.024 1462.926 145 + 203.026 140.281 13 + 217.047 10000.000 999 + 218.050 1002.004 99 + 219.052 50.100 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006144.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006144.txt new file mode 100644 index 0000000..eef0fa1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006144.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-IPB_Halle-PB006144 +RECORD_TITLE: Bergapten; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2841 +COMMENT: CONFIDENCE confident structure +CH$NAME: Bergapten +CH$NAME: 4-methoxyfuro[3,2-g]chromen-7-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H8O4 +CH$EXACT_MASS: 216.04226 +CH$SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 +CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2355 +CH$LINK: COMPTOX DTXSID1025560 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uxr-0090000000-53c9077581fc1617f789 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 115.052 50.050 4 + 117.067 10.010 0 + 118.040 10.010 0 + 131.047 70.070 6 + 133.063 20.020 1 + 143.048 40.040 3 + 145.062 50.050 4 + 146.035 60.060 5 + 147.039 10.010 0 + 158.035 60.060 5 + 159.040 10.010 0 + 161.058 190.190 18 + 162.062 10.010 0 + 173.057 310.310 30 + 174.029 600.601 59 + 175.033 40.040 3 + 189.053 50.050 4 + 201.865 10.010 0 + 201.910 10.010 0 + 202.024 10000.000 999 + 203.027 1011.011 100 + 204.028 50.050 4 + 217.047 8198.198 818 + 218.050 910.911 90 + 219.052 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006145.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006145.txt new file mode 100644 index 0000000..d9b27ce --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006145.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-IPB_Halle-PB006145 +RECORD_TITLE: Bergapten; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2841 +COMMENT: CONFIDENCE confident structure +CH$NAME: Bergapten +CH$NAME: 4-methoxyfuro[3,2-g]chromen-7-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H8O4 +CH$EXACT_MASS: 216.04226 +CH$SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 +CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 +CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:2355 +CH$LINK: COMPTOX DTXSID1025560 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0290000000-d6eb013ef1071457a5b1 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 115.052 70.070 6 + 117.067 10.010 0 + 118.041 80.080 7 + 130.038 20.020 1 + 131.048 170.170 16 + 132.052 10.010 0 + 133.063 30.030 2 + 143.047 40.040 3 + 145.030 20.020 1 + 145.060 30.030 2 + 146.035 340.340 33 + 147.039 30.030 2 + 156.019 40.040 3 + 158.034 80.080 7 + 159.038 10.010 0 + 161.057 130.130 12 + 162.058 10.010 0 + 171.042 10.010 0 + 173.057 120.120 11 + 174.029 2332.332 232 + 175.033 200.200 19 + 176.035 10.010 0 + 178.023 30.030 2 + 189.053 20.020 1 + 201.892 10.010 0 + 202.024 10000.000 999 + 203.027 1081.081 107 + 204.029 50.050 4 + 217.047 1241.241 123 + 218.050 140.140 13 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006161.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006161.txt new file mode 100644 index 0000000..8b1ee45 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006161.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-IPB_Halle-PB006161 +RECORD_TITLE: Aloin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.11, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aloin +CH$NAME: 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one +CH$COMPOUND_CLASS: Natural Product; Anthron +CH$FORMULA: C21H22O9 +CH$EXACT_MASS: 418.12638 +CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O +CH$IUPAC: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 +CH$LINK: INCHIKEY AFHJQYHRLPMKHU-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:313325 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0090000000-9d98f95e98ec1c3dfbcd +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 168.042 10.010 0 + 206.167 10.010 0 + 209.056 20.020 1 + 211.073 2862.863 285 + 212.077 280.280 27 + 215.960 10.010 0 + 226.066 10.010 0 + 227.067 180.180 17 + 233.038 10.010 0 + 238.885 10.010 0 + 238.910 10.010 0 + 239.068 10000.000 999 + 239.908 10.010 0 + 240.071 1251.251 124 + 241.088 70.070 6 + 255.062 170.170 16 + 256.068 50.050 4 + 256.094 10.010 0 + 257.078 2922.923 291 + 257.197 20.020 1 + 258.080 380.380 37 + 263.065 150.150 14 + 263.132 10.010 0 + 264.068 10.010 0 + 267.066 30.030 2 + 267.239 10.010 0 + 268.069 20.020 1 + 269.077 70.070 6 + 273.643 10.010 0 + 278.068 20.020 1 + 279.058 10.010 0 + 281.086 80.080 7 + 285.079 10.010 0 + 290.869 10.010 0 + 293.074 30.030 2 + 294.084 10.010 0 + 295.090 10.010 0 + 297.071 10.010 0 + 305.085 10.010 0 + 307.059 10.010 0 + 311.194 10.010 0 + 317.078 30.030 2 + 319.094 20.020 1 + 321.060 10.010 0 + 329.155 10.010 0 + 329.527 10.010 0 + 335.090 40.040 3 + 337.904 10.010 0 + 347.094 30.030 2 + 363.096 10.010 0 + 365.095 70.070 6 + 365.878 10.010 0 + 383.113 100.100 9 + 384.112 10.010 0 + 419.116 30.030 2 + 420.163 10.010 0 + 420.220 10.010 0 + 421.224 40.040 3 + 491.101 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006162.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006162.txt new file mode 100644 index 0000000..d335117 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006162.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-IPB_Halle-PB006162 +RECORD_TITLE: Aloin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.11, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1881 +COMMENT: CONFIDENCE confident structure +CH$NAME: Aloin +CH$NAME: 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one +CH$COMPOUND_CLASS: Natural Product; Anthron +CH$FORMULA: C21H22O9 +CH$EXACT_MASS: 418.12638 +CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O +CH$IUPAC: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 +CH$LINK: INCHIKEY AFHJQYHRLPMKHU-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:313325 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-01p9-0090000000-683d7650547bc0b64290 +PK$NUM_PEAK: 100 +PK$PEAK: m/z int. rel.int. + 127.039 30.030 2 + 147.606 10.010 0 + 155.974 10.010 0 + 164.822 10.010 0 + 169.059 10.010 0 + 171.554 10.010 0 + 183.086 10.010 0 + 193.072 20.020 1 + 196.914 10.010 0 + 197.250 10.010 0 + 201.597 10.010 0 + 209.050 20.020 1 + 211.074 5765.766 575 + 211.156 40.040 3 + 211.347 10.010 0 + 211.422 10.010 0 + 211.693 10.010 0 + 212.077 740.741 73 + 212.147 10.010 0 + 212.177 10.010 0 + 213.078 10.010 0 + 221.056 30.030 2 + 222.059 10.010 0 + 226.064 130.130 12 + 227.067 480.480 47 + 228.068 30.030 2 + 235.074 10.010 0 + 238.062 20.020 1 + 238.875 20.020 1 + 238.907 20.020 1 + 238.959 10.010 0 + 239.002 20.020 1 + 239.068 10000.000 999 + 239.177 20.020 1 + 239.206 10.010 0 + 240.070 1281.281 127 + 241.077 130.130 12 + 241.940 10.010 0 + 251.065 10.010 0 + 255.064 200.200 19 + 256.067 70.070 6 + 257.078 2812.813 280 + 257.162 10.010 0 + 257.204 10.010 0 + 258.083 290.290 28 + 263.067 120.120 11 + 265.082 20.020 1 + 267.065 50.050 4 + 269.074 30.030 2 + 270.081 20.020 1 + 275.060 10.010 0 + 277.083 30.030 2 + 279.067 30.030 2 + 280.098 10.010 0 + 281.073 80.080 7 + 282.416 20.020 1 + 285.076 40.040 3 + 285.932 10.010 0 + 289.174 10.010 0 + 291.126 20.020 1 + 293.089 80.080 7 + 294.077 20.020 1 + 295.102 10.010 0 + 301.089 10.010 0 + 304.901 10.010 0 + 305.070 20.020 1 + 306.088 40.040 3 + 308.058 20.020 1 + 311.108 10.010 0 + 312.050 10.010 0 + 317.074 40.040 3 + 317.399 10.010 0 + 319.088 30.030 2 + 319.394 10.010 0 + 320.062 10.010 0 + 321.078 20.020 1 + 323.032 10.010 0 + 323.082 10.010 0 + 335.089 10.010 0 + 339.101 20.020 1 + 347.096 10.010 0 + 353.858 10.010 0 + 355.043 10.010 0 + 356.061 10.010 0 + 358.648 10.010 0 + 358.796 10.010 0 + 359.340 10.010 0 + 360.219 10.010 0 + 365.092 20.020 1 + 365.172 10.010 0 + 383.363 10.010 0 + 391.011 10.010 0 + 398.514 10.010 0 + 479.145 10.010 0 + 484.047 10.010 0 + 493.965 10.010 0 + 531.972 10.010 0 + 533.091 10.010 0 + 557.009 10.010 0 + 661.899 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006163.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006163.txt new file mode 100644 index 0000000..c14b404 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006163.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-IPB_Halle-PB006163 +RECORD_TITLE: Xanthotoxin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthotoxin +CH$NAME: 9-methoxyfuro[3,2-g]chromen-7-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H8O4 +CH$EXACT_MASS: 216.04226 +CH$SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 +CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +CH$LINK: INCHIKEY QXKHYNVANLEOEG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:4114 +CH$LINK: COMPTOX DTXSID8020830 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0gb9-0290000000-2e17076c991ea61ced1a +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 115.053 80.160 7 + 117.069 10.020 0 + 118.040 30.060 2 + 129.032 10.020 0 + 130.040 30.060 2 + 131.048 100.200 9 + 133.063 30.060 2 + 143.049 40.080 3 + 145.063 70.140 6 + 146.035 120.240 11 + 147.040 10.020 0 + 157.027 100.200 9 + 158.035 170.341 16 + 159.040 20.040 1 + 161.058 1803.607 179 + 162.061 150.301 14 + 171.043 10.020 0 + 173.057 420.842 41 + 174.029 1292.585 128 + 175.033 110.220 10 + 185.021 721.443 71 + 186.025 80.160 7 + 189.053 851.703 84 + 190.056 80.160 7 + 201.017 20.040 1 + 201.912 10.020 0 + 202.024 7845.691 783 + 202.253 10.020 0 + 203.027 781.563 77 + 204.029 40.080 3 + 216.039 10.020 0 + 216.893 10.020 0 + 217.047 10000.000 999 + 218.050 1072.144 106 + 219.053 60.120 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006164.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006164.txt new file mode 100644 index 0000000..bb60a45 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006164.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-IPB_Halle-PB006164 +RECORD_TITLE: Xanthotoxin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.04.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2821 +COMMENT: CONFIDENCE confident structure +CH$NAME: Xanthotoxin +CH$NAME: 9-methoxyfuro[3,2-g]chromen-7-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C12H8O4 +CH$EXACT_MASS: 216.04226 +CH$SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 +CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 +CH$LINK: INCHIKEY QXKHYNVANLEOEG-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:4114 +CH$LINK: COMPTOX DTXSID8020830 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0uk9-0970000000-59c3b8004baa44f8d3a5 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 115.053 150.150 14 + 116.058 20.020 1 + 117.067 20.020 1 + 118.041 190.190 18 + 119.043 10.010 0 + 129.032 80.080 7 + 130.040 70.070 6 + 131.048 380.380 37 + 132.052 40.040 3 + 133.063 50.050 4 + 143.048 50.050 4 + 144.055 20.020 1 + 145.028 240.240 23 + 146.035 820.821 81 + 147.039 70.070 6 + 157.027 300.300 29 + 158.035 280.280 27 + 159.040 30.030 2 + 161.058 3553.553 354 + 162.061 330.330 32 + 163.064 10.010 0 + 171.042 20.020 1 + 172.049 10.010 0 + 173.056 200.200 19 + 174.029 6746.747 673 + 175.033 600.601 59 + 176.035 20.020 1 + 185.021 580.581 57 + 186.026 70.070 6 + 189.053 610.611 60 + 190.056 60.060 5 + 201.017 20.020 1 + 201.886 10.010 0 + 202.024 10000.000 999 + 202.332 10.010 0 + 203.027 1071.071 106 + 204.029 60.060 5 + 217.047 2072.072 206 + 218.050 240.240 23 + 219.054 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006181.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006181.txt new file mode 100644 index 0000000..b4508f6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006181.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PB006181 +RECORD_TITLE: Chlorogenic Acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.11, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1901 +COMMENT: CONFIDENCE confident structure +CH$NAME: Chlorogenic Acid +CH$NAME: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; Cinnamates +CH$FORMULA: C16H18O9 +CH$EXACT_MASS: 354.09508 +CH$SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +CH$LINK: CHEBI 16112 +CH$LINK: CHEMBL CHEMBL284616 +CH$LINK: CHEMSPIDER 1405788 +CH$LINK: INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N +CH$LINK: PUBCHEM CID:1794427 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-7eaad1ea196caa734849 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 117.032 20.020 1 + 134.032 10.010 0 + 135.043 340.340 33 + 136.048 30.030 2 + 145.027 550.551 54 + 146.030 30.030 2 + 163.038 10000.000 999 + 163.235 10.010 0 + 163.281 10.010 0 + 163.334 10.010 0 + 164.041 810.811 80 + 165.040 10.010 0 + 180.041 10.010 0 + 181.049 80.080 7 + 337.089 170.170 16 + 338.093 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006182.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006182.txt new file mode 100644 index 0000000..33fa6f8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006182.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PB006182 +RECORD_TITLE: Chlorogenic Acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.11, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1901 +COMMENT: CONFIDENCE confident structure +CH$NAME: Chlorogenic Acid +CH$NAME: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid +CH$COMPOUND_CLASS: Natural Product; Cinnamates +CH$FORMULA: C16H18O9 +CH$EXACT_MASS: 354.09508 +CH$SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 +CH$LINK: CHEBI 16112 +CH$LINK: CHEMBL CHEMBL284616 +CH$LINK: CHEMSPIDER 1405788 +CH$LINK: INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N +CH$LINK: PUBCHEM CID:1794427 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-03di-0900000000-cfada50ed67d18cf5ef9 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 117.033 70.070 6 + 134.032 10.010 0 + 135.044 920.921 91 + 136.046 40.040 3 + 145.028 1211.211 120 + 146.031 100.100 9 + 162.902 10.010 0 + 163.038 10000.000 999 + 163.247 10.010 0 + 163.376 10.010 0 + 164.041 820.821 81 + 165.042 10.010 0 + 181.047 50.050 4 + 337.089 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006201.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006201.txt new file mode 100644 index 0000000..7185a28 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006201.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PB006201 +RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1921 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rutin +CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N +CH$LINK: PUBCHEM CID:5280805 +CH$LINK: COMPTOX DTXSID3022326 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009300000-d5183f81716bf8deb8ee +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 129.053 20.020 1 + 147.064 10.010 0 + 255.083 10.010 0 + 273.093 20.020 1 + 302.771 10.010 0 + 302.862 10.010 0 + 303.046 10000.000 999 + 303.676 10.010 0 + 304.049 1031.031 102 + 305.052 50.050 4 + 309.114 40.040 3 + 449.102 270.270 26 + 450.106 40.040 3 + 465.097 3733.734 372 + 466.100 620.621 61 + 467.103 30.030 2 + 611.153 620.621 61 + 612.156 150.150 14 + 613.158 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006202.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006202.txt new file mode 100644 index 0000000..4e165e2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006202.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PB006202 +RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1921 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rutin +CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N +CH$LINK: PUBCHEM CID:5280805 +CH$LINK: COMPTOX DTXSID3022326 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009000000-a790b0597ebf4b0f07f0 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 129.054 20.020 1 + 147.064 10.010 0 + 255.084 10.010 0 + 302.808 10.010 0 + 303.047 10000.000 999 + 303.482 10.010 0 + 304.050 1091.091 108 + 305.052 50.050 4 + 449.103 20.020 1 + 465.098 980.981 97 + 466.101 170.170 16 + 467.102 10.010 0 + 611.154 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006203.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006203.txt new file mode 100644 index 0000000..45229e9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006203.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PB006203 +RECORD_TITLE: Rutin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1921 +COMMENT: CONFIDENCE confident structure +CH$NAME: Rutin +CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 +CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N +CH$LINK: PUBCHEM CID:5280805 +CH$LINK: COMPTOX DTXSID3022326 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009000000-707a876bedc341afce24 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 129.054 10.010 0 + 302.841 10.010 0 + 303.048 10000.000 999 + 303.434 10.010 0 + 304.051 1111.111 110 + 305.053 50.050 4 + 465.098 100.100 9 + 466.101 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006204.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006204.txt new file mode 100644 index 0000000..1798e63 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006204.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PB006204 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1981 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009000000-05f27218845a61a2bfe0 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 229.046 20.020 1 + 257.041 20.020 1 + 274.042 10.010 0 + 285.035 10.010 0 + 302.035 20.020 1 + 302.719 10.010 0 + 302.835 10.010 0 + 303.046 10000.000 999 + 303.416 10.010 0 + 304.049 1221.221 121 + 305.052 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006205.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006205.txt new file mode 100644 index 0000000..03cbc9d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006205.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PB006205 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1981 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0009000000-6db00d86c62d1532dd1f +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 137.022 10.010 0 + 153.017 10.010 0 + 165.017 20.020 1 + 201.054 10.010 0 + 229.047 110.110 10 + 230.049 10.010 0 + 247.057 50.050 4 + 257.041 120.120 11 + 258.044 10.010 0 + 274.041 40.040 3 + 275.051 20.020 1 + 285.036 90.090 8 + 286.042 10.010 0 + 302.035 20.020 1 + 302.759 10.010 0 + 302.838 10.010 0 + 302.895 10.010 0 + 303.046 10000.000 999 + 303.577 10.010 0 + 303.663 10.010 0 + 304.050 1201.201 119 + 305.051 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006206.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006206.txt new file mode 100644 index 0000000..65afb8f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006206.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-IPB_Halle-PB006206 +RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.16, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 1981 +COMMENT: CONFIDENCE confident structure +CH$NAME: Quercetin +CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one +CH$COMPOUND_CLASS: Natural Product; Flavonoids +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265 +CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-0udi-0029000000-1e32d3a4d88d86d283a2 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 121.028 10.010 0 + 137.022 110.110 10 + 149.022 30.030 2 + 153.017 210.210 20 + 154.021 10.010 0 + 161.059 10.010 0 + 163.038 20.020 1 + 165.016 170.170 16 + 166.022 20.020 1 + 183.029 50.050 4 + 187.036 10.010 0 + 195.026 30.030 2 + 201.051 100.100 9 + 202.055 10.010 0 + 205.045 20.020 1 + 207.027 10.010 0 + 211.036 10.010 0 + 213.051 20.020 1 + 215.030 20.020 1 + 219.054 70.070 6 + 228.040 30.030 2 + 229.046 790.791 78 + 230.050 80.080 7 + 233.037 20.020 1 + 239.029 30.030 2 + 245.045 10.010 0 + 246.049 10.010 0 + 247.056 220.220 21 + 248.059 20.020 1 + 257.041 720.721 71 + 258.044 90.090 8 + 267.019 10.010 0 + 274.043 200.200 19 + 275.049 100.100 9 + 285.036 380.380 37 + 286.038 70.070 6 + 302.763 10.010 0 + 303.046 10000.000 999 + 303.423 10.010 0 + 303.633 10.010 0 + 304.049 1211.211 120 + 304.157 10.010 0 + 305.050 40.040 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006207.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006207.txt new file mode 100644 index 0000000..1a91d6b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006207.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-IPB_Halle-PB006207 +RECORD_TITLE: Phlorizin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2021 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phlorizin +CH$NAME: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one +CH$COMPOUND_CLASS: Natural Product; Glycosides +CH$FORMULA: C21H24O10 +CH$EXACT_MASS: 436.13695 +CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N +CH$LINK: PUBCHEM CID:6072 +CH$LINK: COMPTOX DTXSID3075339 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0092000000-90a57e1f22eef000cfc2 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 127.035 30.030 2 + 149.057 40.040 3 + 151.036 10.010 0 + 169.047 160.160 15 + 173.054 10.010 0 + 191.067 20.020 1 + 211.059 30.030 2 + 215.067 40.040 3 + 233.079 10.010 0 + 235.056 40.040 3 + 239.070 10.010 0 + 257.076 50.050 4 + 259.058 10.010 0 + 274.896 10.010 0 + 275.087 10000.000 999 + 275.184 10.010 0 + 275.411 10.010 0 + 275.509 10.010 0 + 276.091 1361.361 135 + 276.200 10.010 0 + 277.084 70.070 6 + 281.075 10.010 0 + 287.088 120.120 11 + 288.089 20.020 1 + 299.086 340.340 33 + 300.089 50.050 4 + 311.084 10.010 0 + 315.080 10.010 0 + 317.096 1231.231 122 + 318.101 200.200 19 + 341.096 680.681 67 + 342.101 120.120 11 + 353.095 200.200 19 + 354.101 40.040 3 + 365.096 80.080 7 + 366.098 20.020 1 + 371.107 80.080 7 + 372.112 10.010 0 + 383.107 330.330 32 + 384.108 60.060 5 + 401.117 200.200 19 + 402.121 20.020 1 + 419.129 360.360 35 + 420.133 50.050 4 + 436.236 110.110 10 + 437.136 290.290 28 + 437.243 20.020 1 + 438.140 50.050 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006208.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006208.txt new file mode 100644 index 0000000..c4634c5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006208.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-IPB_Halle-PB006208 +RECORD_TITLE: Phlorizin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2021 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phlorizin +CH$NAME: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one +CH$COMPOUND_CLASS: Natural Product; Glycosides +CH$FORMULA: C21H24O10 +CH$EXACT_MASS: 436.13695 +CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N +CH$LINK: PUBCHEM CID:6072 +CH$LINK: COMPTOX DTXSID3075339 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0192000000-569b92df53d5414d6b9c +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 107.047 110.110 10 + 127.039 90.090 8 + 131.044 10.010 0 + 139.036 10.010 0 + 145.048 20.020 1 + 149.059 220.220 21 + 150.060 10.010 0 + 151.038 60.060 5 + 169.048 1311.311 130 + 170.051 80.080 7 + 173.059 110.110 10 + 174.062 10.010 0 + 181.045 20.020 1 + 187.081 10.010 0 + 191.066 80.080 7 + 192.068 10.010 0 + 193.050 40.040 3 + 205.043 10.010 0 + 207.060 20.020 1 + 211.058 150.150 14 + 212.062 20.020 1 + 213.046 10.010 0 + 215.066 210.210 20 + 216.070 20.020 1 + 217.046 20.020 1 + 233.078 70.070 6 + 234.080 10.010 0 + 235.056 320.320 31 + 236.062 40.040 3 + 239.067 30.030 2 + 245.038 20.020 1 + 247.057 20.020 1 + 257.082 150.150 14 + 258.082 20.020 1 + 259.058 80.080 7 + 265.066 10.010 0 + 269.091 10.010 0 + 274.857 10.010 0 + 275.088 10000.000 999 + 275.366 10.010 0 + 275.516 10.010 0 + 276.090 1271.271 126 + 277.070 160.160 15 + 278.066 20.020 1 + 281.075 40.040 3 + 287.087 480.480 47 + 288.094 60.060 5 + 293.095 10.010 0 + 295.077 70.070 6 + 296.082 20.020 1 + 299.087 520.520 51 + 300.091 80.080 7 + 301.091 10.010 0 + 311.088 40.040 3 + 313.102 10.010 0 + 315.081 10.010 0 + 317.097 1241.241 123 + 318.100 210.210 20 + 319.113 10.010 0 + 323.086 30.030 2 + 324.087 10.010 0 + 335.088 10.010 0 + 339.082 10.010 0 + 341.097 980.981 97 + 342.099 180.180 17 + 347.097 10.010 0 + 353.098 730.731 72 + 354.099 130.130 12 + 355.118 30.030 2 + 365.097 240.240 23 + 366.099 50.050 4 + 371.109 70.070 6 + 372.133 10.010 0 + 383.107 350.350 34 + 384.112 70.070 6 + 390.220 10.010 0 + 401.117 150.150 14 + 402.128 20.020 1 + 409.227 10.010 0 + 419.132 90.090 8 + 420.131 10.010 0 + 436.233 210.210 20 + 437.160 10.010 0 + 437.237 60.060 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006209.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006209.txt new file mode 100644 index 0000000..e7ef44f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006209.txt @@ -0,0 +1,224 @@ +ACCESSION: MSBNK-IPB_Halle-PB006209 +RECORD_TITLE: Phlorizin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2021 +COMMENT: CONFIDENCE confident structure +CH$NAME: Phlorizin +CH$NAME: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one +CH$COMPOUND_CLASS: Natural Product; Glycosides +CH$FORMULA: C21H24O10 +CH$EXACT_MASS: 436.13695 +CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N +CH$LINK: PUBCHEM CID:6072 +CH$LINK: COMPTOX DTXSID3075339 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-00or-0593000000-dd46ab71f853e528f809 +PK$NUM_PEAK: 196 +PK$PEAK: m/z int. rel.int. + 107.048 460.460 45 + 108.044 10.010 0 + 114.698 10.010 0 + 121.065 130.130 12 + 121.703 20.020 1 + 123.038 20.020 1 + 127.037 440.440 43 + 131.046 270.270 26 + 131.064 10.010 0 + 132.050 30.030 2 + 139.037 70.070 6 + 145.053 150.150 14 + 145.080 10.010 0 + 149.058 1581.582 157 + 150.059 120.120 11 + 151.038 310.310 30 + 152.047 30.030 2 + 152.616 30.030 2 + 153.012 10.010 0 + 153.047 20.020 1 + 155.028 10.010 0 + 157.071 20.020 1 + 159.079 40.040 3 + 161.076 20.020 1 + 162.055 20.020 1 + 166.030 30.030 2 + 168.734 20.020 1 + 169.048 7097.097 708 + 169.461 10.010 0 + 170.051 360.360 35 + 170.101 20.020 1 + 173.057 580.581 57 + 173.129 10.010 0 + 174.055 10.010 0 + 174.073 20.020 1 + 175.036 10.010 0 + 179.066 20.020 1 + 181.047 350.350 34 + 187.071 70.070 6 + 191.065 380.380 37 + 192.070 40.040 3 + 193.048 740.741 73 + 194.052 70.070 6 + 197.055 50.050 4 + 199.076 40.040 3 + 199.959 10.010 0 + 203.068 20.020 1 + 205.044 110.110 10 + 206.047 10.010 0 + 207.060 90.090 8 + 209.041 20.020 1 + 210.141 10.010 0 + 211.058 970.971 96 + 211.167 10.010 0 + 212.029 20.020 1 + 212.059 80.080 7 + 213.064 10.010 0 + 215.067 980.981 97 + 215.189 10.010 0 + 216.069 70.070 6 + 217.049 100.100 9 + 218.095 10.010 0 + 219.058 40.040 3 + 219.595 20.020 1 + 221.071 20.020 1 + 223.048 60.060 5 + 227.072 80.080 7 + 229.039 60.060 5 + 231.059 20.020 1 + 232.737 20.020 1 + 233.075 820.821 81 + 233.172 20.020 1 + 234.082 150.150 14 + 235.057 1781.782 177 + 236.063 300.300 29 + 239.070 70.070 6 + 241.053 70.070 6 + 242.048 10.010 0 + 245.037 90.090 8 + 245.122 10.010 0 + 247.057 740.741 73 + 247.114 20.020 1 + 248.062 150.150 14 + 249.071 10.010 0 + 249.490 30.030 2 + 251.087 20.020 1 + 256.072 30.030 2 + 257.076 450.450 44 + 257.164 10.010 0 + 258.084 70.070 6 + 258.127 10.010 0 + 259.056 680.681 67 + 259.158 20.020 1 + 260.065 70.070 6 + 263.044 20.020 1 + 265.068 60.060 5 + 269.085 80.080 7 + 269.151 20.020 1 + 271.099 30.030 2 + 275.087 10000.000 999 + 275.195 110.110 10 + 275.241 20.020 1 + 275.276 20.020 1 + 275.756 20.020 1 + 276.090 1511.512 150 + 277.069 580.581 57 + 277.130 10.010 0 + 278.069 50.050 4 + 278.917 10.010 0 + 279.054 20.020 1 + 281.011 10.010 0 + 281.079 220.220 21 + 281.111 20.020 1 + 281.144 10.010 0 + 282.033 10.010 0 + 282.082 40.040 3 + 285.064 10.010 0 + 285.133 10.010 0 + 286.992 20.020 1 + 287.087 1531.532 152 + 287.215 20.020 1 + 288.094 180.180 17 + 288.206 10.010 0 + 294.099 10.010 0 + 295.080 200.200 19 + 295.137 10.010 0 + 296.098 10.010 0 + 299.087 880.881 87 + 300.090 80.080 7 + 301.080 40.040 3 + 304.085 20.020 1 + 307.212 30.030 2 + 309.060 10.010 0 + 310.108 10.010 0 + 311.093 160.160 15 + 312.094 30.030 2 + 313.090 60.060 5 + 315.080 10.010 0 + 315.554 10.010 0 + 317.098 1401.401 139 + 317.869 10.010 0 + 318.101 160.160 15 + 319.086 40.040 3 + 322.172 20.020 1 + 323.088 130.130 12 + 324.099 40.040 3 + 325.127 20.020 1 + 327.114 20.020 1 + 333.100 20.020 1 + 335.087 260.260 25 + 336.097 40.040 3 + 336.176 10.010 0 + 337.080 40.040 3 + 338.114 10.010 0 + 341.097 1091.091 108 + 342.101 100.100 9 + 347.084 50.050 4 + 353.097 2342.342 233 + 354.106 360.360 35 + 354.242 30.030 2 + 355.113 40.040 3 + 358.089 10.010 0 + 364.977 10.010 0 + 365.098 860.861 85 + 365.149 10.010 0 + 365.189 10.010 0 + 365.312 10.010 0 + 366.095 110.110 10 + 366.144 20.020 1 + 371.107 40.040 3 + 371.186 20.020 1 + 383.110 310.310 30 + 383.215 10.010 0 + 384.120 40.040 3 + 385.127 10.010 0 + 390.233 420.420 41 + 390.317 30.030 2 + 391.225 20.020 1 + 392.217 30.030 2 + 398.732 10.010 0 + 401.119 20.020 1 + 401.185 20.020 1 + 408.242 200.200 19 + 409.226 210.210 20 + 409.278 20.020 1 + 411.220 20.020 1 + 436.236 640.641 63 + 436.292 20.020 1 + 436.390 10.010 0 + 437.240 230.230 22 + 437.356 30.030 2 + 438.236 10.010 0 + 475.907 10.010 0 + 477.094 10.010 0 + 643.817 10.010 0 + 810.368 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006221.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006221.txt new file mode 100644 index 0000000..62f719f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006221.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-IPB_Halle-PB006221 +RECORD_TITLE: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2041 +COMMENT: CONFIDENCE confident structure +CH$NAME: Vitexin-2''-O-rhamnoside +CH$NAME: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C27H30O14 +CH$EXACT_MASS: 578.16356 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N +CH$LINK: PUBCHEM CID:5282151 +CH$LINK: COMPTOX DTXSID20215119 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0000190000-e0cb650947897badda7d +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 271.056 50.100 4 + 283.059 10.020 0 + 295.057 10.020 0 + 313.065 80.160 7 + 337.066 10.020 0 + 367.076 10.020 0 + 397.087 30.060 2 + 415.097 90.180 8 + 416.098 10.020 0 + 433.108 1352.705 134 + 434.111 190.381 18 + 435.114 10.020 0 + 459.124 10.020 0 + 578.526 10.020 0 + 578.645 10.020 0 + 578.769 10.020 0 + 578.862 10.020 0 + 579.164 10000.000 999 + 579.739 10.020 0 + 579.860 10.020 0 + 579.941 10.020 0 + 580.167 2164.329 215 + 581.169 130.261 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006222.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006222.txt new file mode 100644 index 0000000..048e230 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006222.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-IPB_Halle-PB006222 +RECORD_TITLE: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2041 +COMMENT: CONFIDENCE confident structure +CH$NAME: Vitexin-2''-O-rhamnoside +CH$NAME: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C27H30O14 +CH$EXACT_MASS: 578.16356 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N +CH$LINK: PUBCHEM CID:5282151 +CH$LINK: COMPTOX DTXSID20215119 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-003r-0000980000-5b92bd4d2904a60b6ee5 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 271.058 350.350 34 + 272.061 30.030 2 + 283.057 70.070 6 + 295.057 90.090 8 + 296.062 10.010 0 + 313.068 650.651 64 + 314.071 80.080 7 + 337.066 110.110 10 + 338.068 10.010 0 + 343.078 20.020 1 + 355.081 10.010 0 + 367.079 80.080 7 + 368.079 10.010 0 + 379.078 50.050 4 + 397.088 210.210 20 + 398.092 20.020 1 + 415.099 770.771 76 + 416.101 110.110 10 + 417.110 10.010 0 + 432.736 10.010 0 + 433.109 10000.000 999 + 433.453 10.010 0 + 433.675 10.010 0 + 433.802 10.010 0 + 434.112 1551.552 154 + 435.115 70.070 6 + 441.114 10.010 0 + 459.125 90.090 8 + 460.128 10.010 0 + 475.116 10.010 0 + 517.128 20.020 1 + 561.158 30.030 2 + 578.734 10.010 0 + 579.165 9859.859 984 + 579.589 10.010 0 + 579.714 10.010 0 + 579.810 10.010 0 + 580.168 2172.172 216 + 581.172 110.110 10 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006223.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006223.txt new file mode 100644 index 0000000..02a9997 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006223.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-IPB_Halle-PB006223 +RECORD_TITLE: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2041 +COMMENT: CONFIDENCE confident structure +CH$NAME: Vitexin-2''-O-rhamnoside +CH$NAME: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C27H30O14 +CH$EXACT_MASS: 578.16356 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 +CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N +CH$LINK: PUBCHEM CID:5282151 +CH$LINK: COMPTOX DTXSID20215119 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-001i-0001910000-9ce573975652a98d2369 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 271.057 270.270 26 + 272.060 30.030 2 + 283.057 150.150 14 + 284.063 20.020 1 + 295.057 170.170 16 + 296.062 10.010 0 + 311.050 10.010 0 + 313.068 1281.281 127 + 314.071 160.160 15 + 323.083 10.010 0 + 337.067 210.210 20 + 338.072 20.020 1 + 343.077 70.070 6 + 349.068 10.010 0 + 351.083 20.020 1 + 355.077 20.020 1 + 367.078 200.200 19 + 368.082 30.030 2 + 379.078 100.100 9 + 380.080 10.010 0 + 397.088 530.530 52 + 398.091 80.080 7 + 415.099 1551.552 154 + 416.101 230.230 22 + 417.108 20.020 1 + 432.755 10.010 0 + 432.855 10.010 0 + 433.109 10000.000 999 + 433.718 10.010 0 + 434.112 1601.602 159 + 435.114 80.080 7 + 459.124 80.080 7 + 460.127 10.010 0 + 561.155 10.010 0 + 579.165 1461.461 145 + 580.169 320.320 31 + 581.169 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006241.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006241.txt new file mode 100644 index 0000000..97a61e7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006241.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-IPB_Halle-PB006241 +RECORD_TITLE: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2061 +COMMENT: CONFIDENCE confident structure +CH$NAME: Hesperidin methyl chalcone +CH$NAME: (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C29H36O15 +CH$EXACT_MASS: 624.20542 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 +CH$LINK: INCHIKEY FDHNLHLOJLLXDH-JIYHLSBYSA-N +CH$LINK: PUBCHEM CID:6436550 +CH$LINK: COMPTOX DTXSID90885262 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0009500000-9bb3b149e8c64d780171 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 129.054 30.060 2 + 147.064 20.040 1 + 153.020 10.020 0 + 195.026 10.020 0 + 245.041 10.020 0 + 255.084 20.040 1 + 263.053 40.080 3 + 273.093 20.040 1 + 281.062 330.661 32 + 282.065 30.060 2 + 297.059 10.020 0 + 299.072 30.060 2 + 301.103 40.080 3 + 302.107 10.020 0 + 309.114 70.140 6 + 315.077 20.040 1 + 316.747 10.020 0 + 316.881 10.020 0 + 317.097 10000.000 999 + 317.705 10.020 0 + 318.101 1352.705 134 + 319.103 60.120 5 + 329.098 20.040 1 + 341.096 40.080 3 + 359.108 711.423 70 + 360.111 110.220 10 + 383.106 140.281 13 + 384.112 10.020 0 + 409.122 10.020 0 + 425.110 20.040 1 + 427.132 430.862 42 + 428.135 70.140 6 + 443.128 20.040 1 + 445.143 1012.024 100 + 446.146 170.341 16 + 447.148 10.020 0 + 461.137 210.421 20 + 462.139 30.060 2 + 463.153 2825.651 281 + 463.406 10.020 0 + 464.157 511.022 50 + 465.164 30.060 2 + 477.133 30.060 2 + 478.136 20.040 1 + 479.148 1543.086 153 + 480.151 290.581 28 + 481.152 10.020 0 + 503.151 30.060 2 + 505.161 20.040 1 + 521.155 10.020 0 + 571.170 20.040 1 + 589.181 20.040 1 + 607.190 20.040 1 + 623.194 20.040 1 + 624.200 30.060 2 + 625.203 290.581 28 + 626.208 70.140 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006242.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006242.txt new file mode 100644 index 0000000..07a1c84 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006242.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-IPB_Halle-PB006242 +RECORD_TITLE: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2061 +COMMENT: CONFIDENCE confident structure +CH$NAME: Hesperidin methyl chalcone +CH$NAME: (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C29H36O15 +CH$EXACT_MASS: 624.20542 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 +CH$LINK: INCHIKEY FDHNLHLOJLLXDH-JIYHLSBYSA-N +CH$LINK: PUBCHEM CID:6436550 +CH$LINK: COMPTOX DTXSID90885262 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0009200000-58b6a1c4b38895e789aa +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 129.054 50.050 4 + 147.067 10.010 0 + 153.018 30.030 2 + 179.033 20.020 1 + 191.069 20.020 1 + 195.027 50.050 4 + 219.027 20.020 1 + 245.040 20.020 1 + 255.086 10.010 0 + 263.053 190.190 18 + 264.055 10.010 0 + 281.063 380.380 37 + 282.068 30.030 2 + 297.059 10.010 0 + 299.076 50.050 4 + 301.105 70.070 6 + 302.108 30.030 2 + 309.116 10.010 0 + 315.084 50.050 4 + 315.118 10.010 0 + 316.088 20.020 1 + 316.878 10.010 0 + 317.100 10000.000 999 + 317.513 10.010 0 + 317.772 10.010 0 + 318.103 1351.351 134 + 319.105 50.050 4 + 329.099 40.040 3 + 341.099 60.060 5 + 359.109 600.601 59 + 360.113 100.100 9 + 383.109 200.200 19 + 384.112 40.040 3 + 409.124 50.050 4 + 410.132 10.010 0 + 425.111 20.020 1 + 427.136 530.530 52 + 428.140 90.090 8 + 443.132 20.020 1 + 445.145 550.551 54 + 446.149 90.090 8 + 461.139 90.090 8 + 462.148 10.010 0 + 463.156 590.591 58 + 464.159 120.120 11 + 477.133 30.030 2 + 478.140 40.040 3 + 479.150 590.591 58 + 480.154 100.100 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006243.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006243.txt new file mode 100644 index 0000000..b77820d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006243.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-IPB_Halle-PB006243 +RECORD_TITLE: Hesperidin methyl chalcone; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2061 +COMMENT: CONFIDENCE confident structure +CH$NAME: Hesperidin methyl chalcone +CH$NAME: (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C29H36O15 +CH$EXACT_MASS: 624.20542 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 +CH$LINK: INCHIKEY FDHNLHLOJLLXDH-JIYHLSBYSA-N +CH$LINK: PUBCHEM CID:6436550 +CH$LINK: COMPTOX DTXSID90885262 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0009000000-2353cbe84425c8a49af9 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 129.053 50.050 4 + 147.065 10.010 0 + 153.017 110.110 10 + 165.089 10.010 0 + 171.029 10.010 0 + 179.033 50.050 4 + 191.068 80.080 7 + 195.027 130.130 12 + 196.032 10.010 0 + 219.026 90.090 8 + 245.041 80.080 7 + 261.035 10.010 0 + 263.052 530.530 52 + 264.055 50.050 4 + 279.047 10.010 0 + 281.062 330.330 32 + 282.068 30.030 2 + 289.068 10.010 0 + 297.058 10.010 0 + 299.079 80.080 7 + 300.084 10.010 0 + 301.103 70.070 6 + 302.108 30.030 2 + 315.086 100.100 9 + 316.084 40.040 3 + 316.790 10.010 0 + 316.906 10.010 0 + 317.098 10000.000 999 + 317.411 10.010 0 + 317.628 10.010 0 + 318.102 1361.361 135 + 319.104 70.070 6 + 329.099 80.080 7 + 330.101 10.010 0 + 341.097 80.080 7 + 342.103 10.010 0 + 359.108 390.390 38 + 360.112 60.060 5 + 371.105 10.010 0 + 383.108 250.250 24 + 384.111 40.040 3 + 409.123 80.080 7 + 410.130 10.010 0 + 425.117 10.010 0 + 427.134 360.360 35 + 428.137 60.060 5 + 443.129 10.010 0 + 445.143 180.180 17 + 446.147 40.040 3 + 461.138 20.020 1 + 463.154 120.120 11 + 464.160 20.020 1 + 477.134 20.020 1 + 478.138 20.020 1 + 479.149 110.110 10 + 480.154 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006261.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006261.txt new file mode 100644 index 0000000..0c6527c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006261.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-IPB_Halle-PB006261 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0290000000-9742e3e8991c1c0c270d +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 107.047 10.020 0 + 119.048 130.261 12 + 120.057 20.040 1 + 121.027 30.060 2 + 123.044 20.040 1 + 135.043 1853.707 184 + 136.049 150.301 14 + 141.069 40.080 3 + 145.065 90.180 8 + 153.072 20.040 1 + 155.084 30.060 2 + 157.065 30.060 2 + 159.079 80.160 7 + 160.052 10.020 0 + 161.094 20.040 1 + 163.940 20.040 1 + 165.067 150.301 14 + 166.071 20.040 1 + 169.064 20.040 1 + 171.042 30.060 2 + 173.093 10.020 0 + 181.060 10.020 0 + 181.953 10.020 0 + 182.071 10.020 0 + 183.079 400.802 39 + 184.081 30.060 2 + 185.062 10.020 0 + 187.072 80.160 7 + 193.063 140.281 13 + 194.071 20.040 1 + 199.073 10.020 0 + 201.090 100.200 9 + 210.066 40.080 3 + 211.073 771.543 76 + 212.079 80.160 7 + 213.055 20.040 1 + 214.060 30.060 2 + 227.068 70.140 6 + 228.075 270.541 26 + 228.890 10.020 0 + 228.919 10.020 0 + 229.083 10000.000 999 + 229.344 10.020 0 + 229.417 10.020 0 + 229.988 10.020 0 + 230.087 1122.245 111 + 231.088 60.120 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006262.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006262.txt new file mode 100644 index 0000000..2291e3f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006262.txt @@ -0,0 +1,213 @@ +ACCESSION: MSBNK-IPB_Halle-PB006262 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-002r-0940000000-07826509d63ca5c6ed72 +PK$NUM_PEAK: 185 +PK$PEAK: m/z int. rel.int. + 101.085 10.010 0 + 104.141 20.020 1 + 106.926 10.010 0 + 107.049 250.250 24 + 111.043 80.080 7 + 112.962 10.010 0 + 113.213 10.010 0 + 115.051 20.020 1 + 115.077 10.010 0 + 117.070 20.020 1 + 117.932 10.010 0 + 118.038 10.010 0 + 119.048 790.791 78 + 119.092 10.010 0 + 120.056 830.831 82 + 120.127 10.010 0 + 121.028 520.520 51 + 122.031 20.020 1 + 122.063 30.030 2 + 123.043 530.530 52 + 124.044 30.030 2 + 126.044 10.010 0 + 127.054 40.040 3 + 128.060 20.020 1 + 128.499 10.010 0 + 129.069 70.070 6 + 129.099 10.010 0 + 130.078 20.020 1 + 130.113 10.010 0 + 131.048 180.180 17 + 131.082 130.130 12 + 132.046 10.010 0 + 133.063 100.100 9 + 133.102 20.020 1 + 134.145 10.010 0 + 134.601 10.010 0 + 134.919 10.010 0 + 135.043 10000.000 999 + 135.125 30.030 2 + 135.234 10.010 0 + 135.584 10.010 0 + 136.049 2032.032 202 + 136.625 10.010 0 + 136.986 10.010 0 + 137.023 110.110 10 + 137.055 110.110 10 + 138.035 10.010 0 + 139.053 10.010 0 + 140.069 10.010 0 + 141.069 850.851 84 + 141.084 10.010 0 + 141.953 10.010 0 + 142.002 10.010 0 + 142.069 70.070 6 + 143.085 120.120 11 + 144.055 180.180 17 + 144.953 10.010 0 + 145.063 1171.171 116 + 145.096 30.030 2 + 145.126 10.010 0 + 146.067 200.200 19 + 147.042 300.300 29 + 150.638 10.010 0 + 152.056 80.080 7 + 152.071 10.010 0 + 153.069 810.811 80 + 154.027 10.010 0 + 154.074 180.180 17 + 155.085 1271.271 126 + 155.142 20.020 1 + 156.088 110.110 10 + 157.064 370.370 36 + 158.047 10.010 0 + 158.072 110.110 10 + 159.079 600.601 59 + 160.050 120.120 11 + 160.082 110.110 10 + 161.055 50.050 4 + 161.093 290.290 28 + 162.098 10.010 0 + 163.062 10.010 0 + 163.787 10.010 0 + 163.938 40.040 3 + 164.060 10.010 0 + 164.948 10.010 0 + 165.069 4574.575 456 + 165.140 10.010 0 + 166.073 510.510 50 + 166.109 10.010 0 + 167.080 30.030 2 + 168.054 190.190 18 + 168.073 10.010 0 + 169.061 300.300 29 + 169.089 10.010 0 + 170.066 60.060 5 + 171.042 300.300 29 + 171.074 10.010 0 + 172.059 10.010 0 + 173.061 360.360 35 + 173.096 60.060 5 + 174.069 60.060 5 + 174.088 20.020 1 + 175.079 10.010 0 + 177.064 10.010 0 + 177.766 10.010 0 + 181.065 290.290 28 + 181.083 10.010 0 + 182.068 200.200 19 + 182.575 10.010 0 + 183.078 4014.014 400 + 183.165 10.010 0 + 183.248 10.010 0 + 184.082 460.460 45 + 184.977 10.010 0 + 185.056 160.160 15 + 186.066 180.180 17 + 186.883 10.010 0 + 186.964 10.010 0 + 187.070 650.651 64 + 187.277 10.010 0 + 188.072 80.080 7 + 193.062 1571.572 156 + 194.069 310.310 30 + 195.042 10.010 0 + 195.071 20.020 1 + 195.865 10.010 0 + 196.047 60.060 5 + 197.058 120.120 11 + 198.069 20.020 1 + 199.073 340.340 33 + 199.142 10.010 0 + 200.080 110.110 10 + 201.089 580.581 57 + 201.157 10.010 0 + 202.090 80.080 7 + 209.059 90.090 8 + 210.065 540.540 53 + 210.140 10.010 0 + 210.948 10.010 0 + 211.073 4084.084 407 + 211.119 10.010 0 + 211.171 10.010 0 + 211.508 10.010 0 + 211.728 10.010 0 + 211.966 10.010 0 + 212.022 10.010 0 + 212.078 770.771 76 + 212.172 10.010 0 + 213.057 230.230 22 + 213.083 20.020 1 + 214.061 520.520 51 + 214.143 20.020 1 + 215.064 40.040 3 + 215.953 10.010 0 + 216.016 10.010 0 + 219.046 10.010 0 + 225.020 20.020 1 + 226.077 10.010 0 + 227.000 10.010 0 + 227.068 790.791 78 + 227.338 10.010 0 + 228.075 890.891 88 + 228.145 10.010 0 + 229.083 9319.319 930 + 229.182 30.030 2 + 229.289 10.010 0 + 230.086 1251.251 124 + 230.155 10.010 0 + 231.055 20.020 1 + 231.084 80.080 7 + 231.117 10.010 0 + 249.013 10.010 0 + 250.933 10.010 0 + 279.052 10.010 0 + 281.758 10.010 0 + 286.037 10.010 0 + 317.059 10.010 0 + 322.527 10.010 0 + 323.915 10.010 0 + 330.370 10.010 0 + 347.239 10.010 0 + 364.976 10.010 0 + 393.336 10.010 0 + 597.376 10.010 0 + 990.990 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006263.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006263.txt new file mode 100644 index 0000000..28433e6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006263.txt @@ -0,0 +1,203 @@ +ACCESSION: MSBNK-IPB_Halle-PB006263 +RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2101 +COMMENT: CONFIDENCE confident structure +CH$NAME: Resveratrol +CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C14H12O3 +CH$EXACT_MASS: 228.07864 +CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O +CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ +CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: PUBCHEM CID:445154 +CH$LINK: COMPTOX DTXSID4031980 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-014i-0910000000-2cac03dc9e9b045fdf23 +PK$NUM_PEAK: 175 +PK$PEAK: m/z int. rel.int. + 103.223 10.010 0 + 105.067 10.010 0 + 107.048 280.280 27 + 108.050 10.010 0 + 110.032 10.010 0 + 115.054 370.370 36 + 116.075 10.010 0 + 117.031 10.010 0 + 117.065 90.090 8 + 117.078 10.010 0 + 117.934 10.010 0 + 119.048 420.420 41 + 120.036 10.010 0 + 120.057 1201.201 119 + 121.029 670.671 66 + 121.063 50.050 4 + 122.027 20.020 1 + 123.044 540.540 53 + 124.010 10.010 0 + 124.055 20.020 1 + 126.042 10.010 0 + 126.787 10.010 0 + 127.053 150.150 14 + 128.061 180.180 17 + 129.068 310.310 30 + 129.116 10.010 0 + 130.076 80.080 7 + 131.048 280.280 27 + 131.087 190.190 18 + 131.927 10.010 0 + 132.055 90.090 8 + 132.086 40.040 3 + 133.065 90.090 8 + 134.036 10.010 0 + 134.065 30.030 2 + 134.436 10.010 0 + 135.043 3613.613 360 + 136.050 1701.702 169 + 137.020 60.060 5 + 137.042 10.010 0 + 137.057 110.110 10 + 139.055 150.150 14 + 139.729 10.010 0 + 140.058 50.050 4 + 141.069 1411.411 140 + 142.072 120.120 11 + 143.064 10.010 0 + 144.055 410.410 40 + 144.111 30.030 2 + 145.064 1011.011 100 + 145.079 10.010 0 + 145.096 30.030 2 + 145.923 10.010 0 + 146.074 90.090 8 + 146.923 10.010 0 + 146.956 10.010 0 + 147.045 270.270 26 + 147.651 10.010 0 + 148.049 10.010 0 + 150.065 10.010 0 + 151.057 50.050 4 + 152.061 430.430 42 + 152.918 10.010 0 + 153.069 2252.252 224 + 154.075 770.771 76 + 155.084 2082.082 207 + 155.122 10.010 0 + 156.088 150.150 14 + 156.741 10.010 0 + 156.948 10.010 0 + 157.064 660.661 65 + 158.073 290.290 28 + 159.078 520.520 51 + 159.097 20.020 1 + 160.052 280.280 27 + 161.023 10.010 0 + 161.060 230.230 22 + 163.050 70.070 6 + 163.582 10.010 0 + 163.934 10.010 0 + 163.980 10.010 0 + 164.065 100.100 9 + 164.925 10.010 0 + 164.971 10.010 0 + 165.069 10000.000 999 + 165.150 40.040 3 + 165.186 30.030 2 + 165.210 10.010 0 + 165.248 10.010 0 + 165.748 10.010 0 + 166.071 1461.461 145 + 167.067 60.060 5 + 168.054 940.941 93 + 168.986 10.010 0 + 169.063 450.450 44 + 170.070 70.070 6 + 171.044 130.130 12 + 171.077 60.060 5 + 172.044 50.050 4 + 172.086 40.040 3 + 173.061 320.320 31 + 173.091 10.010 0 + 174.056 10.010 0 + 174.090 20.020 1 + 175.045 10.010 0 + 176.064 10.010 0 + 177.951 10.010 0 + 179.047 10.010 0 + 181.063 1361.361 135 + 182.071 970.971 96 + 182.140 20.020 1 + 183.079 2702.703 269 + 184.083 470.470 46 + 184.105 10.010 0 + 185.059 130.130 12 + 185.132 10.010 0 + 186.066 210.210 20 + 187.071 280.280 27 + 188.081 20.020 1 + 188.101 20.020 1 + 192.055 70.070 6 + 192.463 10.010 0 + 193.064 1021.021 101 + 194.068 520.520 51 + 194.139 10.010 0 + 195.074 150.150 14 + 196.047 100.100 9 + 197.057 210.210 20 + 197.093 10.010 0 + 198.062 90.090 8 + 199.074 610.611 60 + 200.079 100.100 9 + 201.086 210.210 20 + 202.092 10.010 0 + 209.055 140.140 13 + 210.065 980.981 97 + 210.096 10.010 0 + 210.152 20.020 1 + 210.869 10.010 0 + 211.074 1971.972 196 + 211.149 10.010 0 + 211.281 10.010 0 + 211.314 10.010 0 + 212.080 710.711 70 + 212.164 10.010 0 + 213.055 340.340 33 + 214.060 300.300 29 + 215.069 10.010 0 + 219.049 10.010 0 + 226.057 30.030 2 + 227.068 430.430 42 + 227.092 10.010 0 + 227.170 10.010 0 + 228.075 490.490 48 + 228.141 10.010 0 + 229.083 640.641 63 + 230.086 80.080 7 + 230.930 10.010 0 + 231.093 30.030 2 + 240.057 10.010 0 + 241.572 10.010 0 + 252.355 10.010 0 + 256.936 10.010 0 + 263.904 10.010 0 + 276.579 10.010 0 + 290.046 10.010 0 + 313.102 10.010 0 + 357.678 10.010 0 + 370.852 10.010 0 + 385.850 10.010 0 + 424.196 10.010 0 + 491.078 10.010 0 + 535.609 10.010 0 + 565.663 20.020 1 + 573.603 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006264.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006264.txt new file mode 100644 index 0000000..cfeca81 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006264.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PB006264 +RECORD_TITLE: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2121 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-methylumbelliferyl glucuronide +CH$NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C16H16O9 +CH$EXACT_MASS: 352.07943 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O +CH$IUPAC: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +CH$LINK: INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N +CH$LINK: PUBCHEM CID:91553 +CH$LINK: COMPTOX DTXSID10891502 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0904000000-1d3bd9722e50d4ee1054 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 177.053 10000.000 999 + 177.196 10.010 0 + 178.057 730.731 72 + 179.058 10.010 0 + 353.083 4394.395 438 + 354.086 610.611 60 + 355.087 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006265.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006265.txt new file mode 100644 index 0000000..0396cd9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006265.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB006265 +RECORD_TITLE: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2121 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-methylumbelliferyl glucuronide +CH$NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C16H16O9 +CH$EXACT_MASS: 352.07943 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O +CH$IUPAC: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +CH$LINK: INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N +CH$LINK: PUBCHEM CID:91553 +CH$LINK: COMPTOX DTXSID10891502 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-75f96300e2834d58179d +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 121.065 10.010 0 + 133.064 10.010 0 + 149.060 10.010 0 + 176.949 10.010 0 + 177.054 10000.000 999 + 178.057 790.791 78 + 179.058 10.010 0 + 353.085 160.160 15 + 354.087 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006266.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006266.txt new file mode 100644 index 0000000..540c0c2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006266.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PB006266 +RECORD_TITLE: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 2121 +COMMENT: CONFIDENCE confident structure +CH$NAME: 4-methylumbelliferyl glucuronide +CH$NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C16H16O9 +CH$EXACT_MASS: 352.07943 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O +CH$IUPAC: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 +CH$LINK: INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N +CH$LINK: PUBCHEM CID:91553 +CH$LINK: COMPTOX DTXSID10891502 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-004i-0900000000-2623512c813899fbdf64 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 121.065 40.040 3 + 131.048 10.010 0 + 133.064 30.030 2 + 149.060 30.030 2 + 176.940 10.010 0 + 177.053 10000.000 999 + 177.263 10.010 0 + 178.057 860.861 85 + 179.057 10.010 0 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006281.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006281.txt new file mode 100644 index 0000000..c241f5d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006281.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-IPB_Halle-PB006281 +RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.10.15, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4621 +COMMENT: CONFIDENCE confident structure +CH$NAME: (-)-Epicatechin +CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N +CH$LINK: PUBCHEM CID:72276 +CH$LINK: COMPTOX DTXSID4045133 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000l-0950000000-2f53f8d4942f8756529f +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 119.048 30.030 2 + 123.042 2732.733 272 + 124.047 170.170 16 + 127.037 40.040 3 + 135.046 10.010 0 + 137.058 30.030 2 + 138.895 10.010 0 + 138.931 10.010 0 + 138.965 10.010 0 + 139.037 10000.000 999 + 139.157 10.010 0 + 139.234 10.010 0 + 140.041 520.520 51 + 141.045 10.010 0 + 143.051 10.010 0 + 147.042 1241.241 123 + 148.045 60.060 5 + 151.037 330.330 32 + 151.094 10.010 0 + 152.042 30.030 2 + 153.053 70.070 6 + 161.059 110.110 10 + 163.038 170.170 16 + 164.036 10.010 0 + 165.052 2882.883 287 + 166.056 200.200 19 + 167.032 10.010 0 + 169.047 370.370 36 + 170.056 10.010 0 + 179.065 90.090 8 + 181.047 190.190 18 + 182.048 20.020 1 + 189.051 70.070 6 + 203.064 30.030 2 + 205.082 90.090 8 + 206.089 10.010 0 + 207.062 1131.131 112 + 208.067 100.100 9 + 213.050 40.040 3 + 227.063 20.020 1 + 231.061 170.170 16 + 232.066 10.010 0 + 233.041 10.010 0 + 244.067 10.010 0 + 245.076 20.020 1 + 249.072 830.831 82 + 250.075 90.090 8 + 255.062 80.080 7 + 273.072 1051.051 104 + 274.075 110.110 10 + 289.065 10.010 0 + 290.070 50.050 4 + 291.082 6976.977 696 + 291.247 10.010 0 + 291.548 10.010 0 + 292.086 790.791 78 + 292.172 10.010 0 + 292.217 10.010 0 + 293.095 20.020 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006301.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006301.txt new file mode 100644 index 0000000..4dd1be3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006301.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-IPB_Halle-PB006301 +RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.10.15, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4621 +COMMENT: CONFIDENCE confident structure +CH$NAME: (-)-Epicatechin +CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N +CH$LINK: PUBCHEM CID:72276 +CH$LINK: COMPTOX DTXSID4045133 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0910000000-f4f5b80f5b0732e8faf4 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 119.048 80.080 7 + 121.028 10.010 0 + 123.043 2712.713 270 + 124.046 200.200 19 + 127.039 50.050 4 + 135.043 50.050 4 + 137.020 20.020 1 + 137.059 40.040 3 + 138.954 10.010 0 + 139.037 10000.000 999 + 139.203 10.010 0 + 140.042 530.530 52 + 141.044 10.010 0 + 143.049 90.090 8 + 147.043 2062.062 205 + 148.046 170.170 16 + 151.037 260.260 25 + 152.046 20.020 1 + 153.052 90.090 8 + 159.042 20.020 1 + 161.058 630.631 62 + 162.061 50.050 4 + 163.037 200.200 19 + 164.040 20.020 1 + 165.052 1281.281 127 + 166.055 90.090 8 + 167.029 20.020 1 + 169.047 260.260 25 + 177.054 90.090 8 + 178.062 10.010 0 + 179.068 570.571 56 + 180.072 30.030 2 + 181.047 200.200 19 + 185.057 10.010 0 + 187.068 10.010 0 + 189.052 270.270 26 + 190.053 20.020 1 + 203.066 50.050 4 + 205.083 100.100 9 + 206.088 10.010 0 + 207.062 2552.552 254 + 208.066 240.240 23 + 213.052 60.060 5 + 227.066 30.030 2 + 231.064 180.180 17 + 245.073 30.030 2 + 249.071 330.330 32 + 250.077 40.040 3 + 255.062 80.080 7 + 273.073 300.300 29 + 274.072 20.020 1 + 291.082 350.350 34 + 292.087 30.030 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006302.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006302.txt new file mode 100644 index 0000000..d6ce8fe --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006302.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-IPB_Halle-PB006302 +RECORD_TITLE: (-)-Epicatechin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.10.15, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4621 +COMMENT: CONFIDENCE confident structure +CH$NAME: (-)-Epicatechin +CH$NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C15H14O6 +CH$EXACT_MASS: 290.07904 +CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 +CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N +CH$LINK: PUBCHEM CID:72276 +CH$LINK: COMPTOX DTXSID4045133 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0900000000-eeb1eab35fa4cdf4deb3 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 111.040 20.020 1 + 115.053 50.050 4 + 119.048 240.240 23 + 120.052 10.010 0 + 121.029 10.010 0 + 123.043 3523.523 351 + 124.046 220.220 21 + 125.055 10.010 0 + 127.038 50.050 4 + 131.051 30.030 2 + 133.025 10.010 0 + 133.064 70.070 6 + 135.045 80.080 7 + 137.025 80.080 7 + 137.054 100.100 9 + 138.956 10.010 0 + 139.038 10000.000 999 + 139.235 10.010 0 + 139.282 10.010 0 + 140.042 570.571 56 + 141.051 10.010 0 + 143.048 450.450 44 + 144.049 40.040 3 + 145.068 30.030 2 + 147.043 2812.813 280 + 148.047 200.200 19 + 149.059 40.040 3 + 151.040 210.210 20 + 151.073 50.050 4 + 153.053 160.160 15 + 157.063 10.010 0 + 159.041 80.080 7 + 161.058 1851.852 184 + 162.060 110.110 10 + 163.039 250.250 24 + 164.044 10.010 0 + 165.053 670.671 66 + 165.110 10.010 0 + 166.055 50.050 4 + 169.048 100.100 9 + 171.048 20.020 1 + 171.079 10.010 0 + 172.048 10.010 0 + 177.053 310.310 30 + 178.057 20.020 1 + 179.069 940.941 93 + 180.072 80.080 7 + 181.054 70.070 6 + 185.059 20.020 1 + 187.072 20.020 1 + 189.052 560.561 55 + 190.057 40.040 3 + 199.077 20.020 1 + 203.069 80.080 7 + 205.084 60.060 5 + 206.087 10.010 0 + 207.063 1791.792 178 + 208.065 130.130 12 + 213.052 60.060 5 + 227.063 50.050 4 + 230.053 10.010 0 + 231.063 30.030 2 + 244.941 10.010 0 + 245.083 40.040 3 + 249.071 30.030 2 + 255.061 40.040 3 + 258.050 10.010 0 + 273.072 60.060 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006303.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006303.txt new file mode 100644 index 0000000..e00ea44 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006303.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PB006303 +RECORD_TITLE: Amentoflavone; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.08.13, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Amentoflavone +CH$NAME: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C30H18O10 +CH$EXACT_MASS: 538.09000 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O +CH$IUPAC: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +CH$LINK: INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281600 +CH$LINK: COMPTOX DTXSID20167225 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0000090000-a2ad9524a4b5b2c3f42f +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 538.440 10.010 0 + 538.624 10.010 0 + 538.803 10.010 0 + 539.090 10000.000 999 + 539.448 10.010 0 + 539.543 10.010 0 + 539.677 10.010 0 + 539.792 10.010 0 + 540.092 2592.593 258 + 540.236 10.010 0 + 540.322 10.010 0 + 541.095 270.270 26 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006304.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006304.txt new file mode 100644 index 0000000..5a50ae3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006304.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PB006304 +RECORD_TITLE: Amentoflavone; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.08.13, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Amentoflavone +CH$NAME: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C30H18O10 +CH$EXACT_MASS: 538.09000 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O +CH$IUPAC: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +CH$LINK: INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281600 +CH$LINK: COMPTOX DTXSID20167225 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0000090000-e1b205013e032e02da57 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 377.059 10.020 0 + 403.037 10.020 0 + 538.500 10.020 0 + 538.622 10.020 0 + 538.748 20.040 1 + 539.090 10000.000 999 + 539.420 10.020 0 + 539.518 10.020 0 + 539.655 20.040 1 + 539.737 10.020 0 + 539.947 10.020 0 + 540.095 2795.591 278 + 540.240 10.020 0 + 540.321 10.020 0 + 540.428 10.020 0 + 540.554 10.020 0 + 541.096 280.561 27 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006305.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006305.txt new file mode 100644 index 0000000..ff55c98 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006305.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PB006305 +RECORD_TITLE: Amentoflavone; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.08.13, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Amentoflavone +CH$NAME: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C30H18O10 +CH$EXACT_MASS: 538.09000 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O +CH$IUPAC: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +CH$LINK: INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281600 +CH$LINK: COMPTOX DTXSID20167225 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0000090000-3d45e3164b8d5d4877f0 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 335.048 10.020 0 + 377.061 40.080 3 + 387.080 20.040 1 + 403.042 90.180 8 + 421.052 20.040 1 + 497.081 10.020 0 + 538.613 10.020 0 + 538.764 10.020 0 + 538.881 10.020 0 + 539.090 10000.000 999 + 539.332 10.020 0 + 539.437 10.020 0 + 539.513 20.040 1 + 539.639 10.020 0 + 539.818 10.020 0 + 539.928 10.020 0 + 540.093 2815.631 280 + 540.349 10.020 0 + 540.482 10.020 0 + 540.712 10.020 0 + 541.097 280.561 27 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006306.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006306.txt new file mode 100644 index 0000000..2f4787e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006306.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-IPB_Halle-PB006306 +RECORD_TITLE: Amentoflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ +DATE: 2016.01.19 (Created 2009.08.13, modified 2013.06.04) +AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany +LICENSE: CC BY-SA +COMMENT: IPB_RECORD: 4341 +COMMENT: CONFIDENCE confident structure +CH$NAME: Amentoflavone +CH$NAME: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: Natural Product +CH$FORMULA: C30H18O10 +CH$EXACT_MASS: 538.09000 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O +CH$IUPAC: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H +CH$LINK: INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N +CH$LINK: PUBCHEM CID:5281600 +CH$LINK: COMPTOX DTXSID20167225 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +PK$SPLASH: splash10-000i-0002390000-dbb1987153fe31c83ecd +PK$NUM_PEAK: 70 +PK$PEAK: m/z int. rel.int. + 121.026 10.020 0 + 153.017 70.140 6 + 242.057 10.020 0 + 251.029 10.020 0 + 269.039 30.060 2 + 270.049 180.361 17 + 271.056 40.080 3 + 283.056 180.361 17 + 284.063 20.040 1 + 307.054 110.220 10 + 308.057 20.040 1 + 311.051 160.321 15 + 312.052 10.020 0 + 319.056 30.060 2 + 321.072 10.020 0 + 333.068 20.040 1 + 335.050 420.842 41 + 336.053 50.100 4 + 337.036 20.040 1 + 343.084 10.020 0 + 345.071 60.120 5 + 347.050 120.240 11 + 349.063 10.020 0 + 353.069 20.040 1 + 355.040 10.020 0 + 359.051 80.160 7 + 361.029 30.060 2 + 375.044 50.100 4 + 376.052 50.100 4 + 377.059 1412.826 140 + 378.063 250.501 24 + 379.044 60.120 5 + 387.080 641.283 63 + 388.087 120.240 11 + 389.062 10.020 0 + 390.067 10.020 0 + 401.057 50.100 4 + 403.039 2354.709 234 + 404.043 501.002 49 + 404.156 10.020 0 + 405.049 20.040 1 + 413.063 30.060 2 + 418.066 50.100 4 + 419.071 100.200 9 + 421.049 721.443 71 + 422.051 150.301 14 + 423.055 10.020 0 + 431.066 30.060 2 + 445.054 20.040 1 + 453.098 20.040 1 + 469.087 10.020 0 + 471.102 10.020 0 + 495.103 60.120 5 + 496.091 20.040 1 + 497.079 480.962 47 + 498.082 120.240 11 + 511.095 20.040 1 + 521.076 40.080 3 + 539.090 10000.000 999 + 539.221 10.020 0 + 539.320 10.020 0 + 539.420 20.040 1 + 539.495 10.020 0 + 539.603 10.020 0 + 539.715 10.020 0 + 539.796 10.020 0 + 540.093 2945.892 293 + 540.274 20.040 1 + 540.350 10.020 0 + 541.096 300.601 29 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010101.txt new file mode 100644 index 0000000..9e2e8db --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010101.txt @@ -0,0 +1,384 @@ +ACCESSION: MSBNK-IPB_Halle-PB010101 +RECORD_TITLE: Marchantin G 1; LC-ESI-QTOF; MS2; CE: 31.6361675; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Marchantin G 1 +CH$NAME: Marchantin G +CH$NAME: 4,5,17-trihydroxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaen-8-one +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H22O6 +CH$EXACT_MASS: 454.142 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5 +CH$IUPAC: InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2 +CH$LINK: PUBCHEM CID:5319275 +CH$LINK: INCHIKEY CUIZSIJMLPQKRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477611 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 31.6361675 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 7.067 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 455.1489 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.1489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-002r-0294500000-37ae2908c4f2de565b51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.04 C7H7O2+ 1 123.0441 -32.96 + 129.07 C10H9+ 2 129.0699 0.96 + 135.06 C5H11O4+ 1 135.0652 -38.39 + 137.02 C7H5O3+ 1 137.0233 -24.23 + 138.02 C3H6O6+ 1 138.0159 29.78 + 139.04 C7H7O3+ 1 139.039 7.4 + 155.08 C12H11+ 1 155.0855 -35.64 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.09 C6H15O5+ 2 167.0914 -8.38 + 169.06 C12H9O+ 1 169.0648 -28.34 + 178.08 C14H10+ 2 178.0777 12.91 + 181.06 C13H9O+ 3 181.0648 -26.46 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.09 C13H12O+ 2 184.0883 9.42 + 184.14 C11H20O2+ 2 184.1458 -31.4 + 185.05 C8H9O5+ 2 185.0444 29.99 + 189.05 C11H9O3+ 2 189.0546 -24.44 + 190.06 C11H10O3+ 1 190.0624 -12.87 + 190.16 C10H22O3+ 1 190.1563 19.22 + 193.06 C14H9O+ 3 193.0648 -24.82 + 194.07 C14H10O+ 2 194.0726 -13.48 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.14 C12H20O2+ 2 196.1458 -29.47 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.06 C13H10O2+ 2 198.0675 -38.02 + 199.07 C13H11O2+ 2 199.0754 -26.9 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.06 C12H9O3+ 2 201.0546 26.76 + 202.08 C16H10+ 2 202.0777 11.37 + 203.08 C16H11+ 3 203.0855 -27.21 + 204.09 C16H12+ 3 204.0934 -16.42 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.09 C15H12O+ 2 208.0883 8.33 + 209.06 C14H9O2+ 1 209.0597 1.41 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.07 C14H11O2+ 2 211.0754 -25.37 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.06 C13H9O3+ 2 213.0546 25.25 + 214.07 C13H10O3+ 2 214.0624 35.29 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.08 C13H12O3+ 1 216.0781 8.81 + 218.08 C9H14O6+ 2 218.0785 6.93 + 221.06 C15H9O2+ 1 221.0597 1.33 + 222.06 C15H10O2+ 2 222.0675 -33.91 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.05 C14H9O3+ 2 225.0546 -20.53 + 226.06 C14H10O3+ 2 226.0624 -10.82 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.07 C10H12O6+ 3 228.0628 31.4 + 229.08 C14H13O3+ 2 229.0859 -25.84 + 230.08 C10H14O6+ 3 230.0785 6.56 + 233.1 C10H17O6+ 2 233.102 -8.43 + 234.07 C16H10O2+ 1 234.0675 10.55 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 239.07 C15H11O3+ 1 239.0703 -1.13 + 240.07 C11H12O6+ 3 240.0628 29.83 + 241.06 C18H9O+ 3 241.0648 -19.88 + 242.07 C18H10O+ 3 242.0726 -10.81 + 242.12 C12H18O5+ 2 242.1149 21.17 + 244.09 C18H12O+ 2 244.0883 7.1 + 245.1 C11H17O6+ 2 245.102 -8.02 + 247.08 C17H11O2+ 1 247.0754 18.8 + 249.09 C17H13O2+ 2 249.091 -4.04 + 254.1 C16H14O3+ 3 254.0937 24.61 + 255.07 C15H11O4+ 2 255.0652 18.88 + 256.07 C15H12O4+ 1 256.073 -11.76 + 256.15 C17H20O2+ 1 256.1458 16.47 + 259.1 C15H15O4+ 2 259.0965 13.56 + 260.1 C15H16O4+ 1 260.1043 -16.57 + 261.08 C14H13O5+ 2 261.0757 16.28 + 263.09 C14H15O5+ 2 263.0914 -5.32 + 264.07 C13H12O6+ 3 264.0628 27.12 + 267.07 C16H11O4+ 2 267.0652 18.03 + 269.09 C20H13O+ 3 269.0961 -22.64 + 270.1 C20H14O+ 3 270.1039 -14.5 + 271.07 C19H11O2+ 2 271.0754 -19.76 + 272.1 C16H16O4+ 1 272.1043 -15.84 + 273.09 C19H13O2+ 2 273.091 -3.68 + 274.1 C19H14O2+ 2 274.0988 4.26 + 275.1 C19H15O2+ 2 275.1067 -24.19 + 281.09 C21H13O+ 3 281.0961 -21.67 + 283.08 C20H11O2+ 2 283.0754 16.41 + 284.08 C20H12O2+ 2 284.0832 -11.2 + 285.09 C20H13O2+ 2 285.091 -3.53 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.09 C23H12+ 3 288.0934 -11.63 + 289.1 C23H13+ 3 289.1012 -4.07 + 290.1 C19H14O3+ 3 290.0937 21.56 + 291.1 C19H15O3+ 3 291.1016 -5.4 + 294.09 C18H14O4+ 2 294.0887 4.56 + 297.09 C21H13O2+ 2 297.091 -3.39 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 299.96 C17O6+ 1 299.9689 -29.8 + 300.09 C24H12+ 3 300.0934 -11.17 + 301.09 C20H13O3+ 3 301.0859 13.55 + 302.1 C20H14O3+ 3 302.0937 20.7 + 303.1 C20H15O3+ 3 303.1016 -5.18 + 304.11 C20H16O3+ 3 304.1094 1.99 + 305.12 C20H17O3+ 3 305.1172 9.11 + 309.1 C22H13O2+ 2 309.091 29.1 + 311.1 C22H15O2+ 2 311.1067 -21.4 + 312.1 C18H16O5+ 3 312.0992 2.48 + 313.09 C21H13O3+ 3 313.0859 13.03 + 314.09 C21H14O3+ 3 314.0937 -11.93 + 315.1 C21H15O3+ 3 315.1016 -4.98 + 316.12 C25H16+ 3 316.1247 -14.72 + 317.12 C21H17O3+ 4 317.1172 8.76 + 318.08 C20H14O4+ 2 318.0887 -27.23 + 319.11 C24H15O+ 3 319.1117 -5.46 + 320.12 C24H16O+ 3 320.1196 1.35 + 325.08 C22H13O3+ 3 325.0859 -18.21 + 327.1 C22H15O3+ 4 327.1016 -4.8 + 328.1 C18H16O6+ 3 328.0941 17.86 + 329.08 C21H13O4+ 2 329.0808 -2.54 + 330.09 C21H14O4+ 3 330.0887 4.06 + 331.1 C21H15O4+ 3 331.0965 10.62 + 332.1 C21H16O4+ 3 332.1043 -12.98 + 333.12 C25H17O+ 3 333.1274 -22.19 + 343.1 C22H15O4+ 3 343.0965 10.24 + 344.1 C22H16O4+ 3 344.1043 -12.53 + 345.08 C21H13O5+ 2 345.0757 12.32 + 345.17 C27H21+ 1 345.1638 18.03 + 346.09 C21H14O5+ 2 346.0836 18.56 + 347.09 C21H15O5+ 4 347.0914 -4.03 + 349.1 C28H13+ 3 349.1012 -3.37 + 360.09 C22H16O5+ 2 360.0992 -25.62 + 361.09 C25H13O3+ 3 361.0859 11.3 + 363.09 C21H15O6+ 3 363.0863 10.15 + 372.11 C27H16O2+ 2 372.1145 -12.04 + 373.12 C27H17O2+ 2 373.1223 -6.18 + 377.1 C22H17O6+ 3 377.102 -5.21 + 382.15 C26H22O3+ 2 382.1563 -16.61 + 387.11 C27H15O3+ 2 387.1016 21.78 + 390.09 C26H14O4+ 2 390.0887 3.43 + 391.13 C27H19O3+ 2 391.1329 -7.34 + 394.07 C28H10O3+ 3 394.0624 19.17 + 395.09 C25H15O5+ 2 395.0914 -3.54 + 397.1 C25H17O5+ 2 397.1071 -17.75 + 398.13 C25H18O5+ 2 398.1149 37.99 + 401 C25H5O6+ 2 401.0081 -20.11 + 401.11 C28H17O3+ 2 401.1172 -18 + 402.12 C28H18O3+ 2 402.125 -12.55 + 406.18 C28H22O3+ 1 406.1563 58.24 + 407.08 C26H15O5+ 1 407.0914 -28 + 409.14 C27H21O4+ 1 409.1434 -8.4 + 410.15 C27H22O4+ 1 410.1513 -3.07 + 412.1 C25H16O6+ 1 412.0941 14.22 + 419.12 C28H19O4+ 1 419.1278 -18.58 + 420.15 C28H20O4+ 1 420.1356 34.25 + 421.09 C27H17O5+ 2 421.1071 -40.49 + 422.1 C27H18O5+ 2 422.1149 -35.24 + 423.12 C27H19O5+ 1 423.1227 -6.38 + 427.15 C27H23O5+ 1 427.154 -9.36 + 432.12 C28H16O5+ 1 432.0992 48.08 + 434.02 C24H6N2O7+ 1 434.017 7.02 + 437.14 C28H21O5+ 1 437.1384 3.77 + 438.14 C28H22O5+ 1 438.1462 -14.09 + 439.15 C28H23O5+ 1 439.154 -9.11 + 440.15 C27H20O6+ 1 440.1254 55.8 + 455.15 C28H23O6+ 1 455.1489 2.38 + 457.14 C26H21N2O6+ 1 457.1394 1.28 +PK$NUM_PEAK: 167 +PK$PEAK: m/z int. rel.int. + 123.04 9 9 + 129.07 7 7 + 135.06 5 5 + 137.02 13 13 + 138.02 7 7 + 139.04 18 18 + 155.08 8 8 + 165.07 24 24 + 166.08 21 21 + 167.09 5 5 + 169.06 36 36 + 178.08 9 9 + 181.06 55 55 + 182.07 22 22 + 183.08 55 55 + 184.09 11 11 + 184.14 5 5 + 185.05 17 17 + 189.05 11 11 + 190.06 4 4 + 190.16 7 7 + 193.06 20 20 + 194.07 42 42 + 195.08 41 41 + 196.14 7 7 + 197.06 213 213 + 198.06 26 26 + 199.07 24 24 + 200.08 21 21 + 201.06 7 7 + 202.08 11 11 + 203.08 8 8 + 204.09 6 6 + 207.08 16 16 + 208.09 14 14 + 209.06 26 26 + 210.07 52 52 + 211.07 151 151 + 212.08 106 106 + 213.06 120 120 + 214.07 12 12 + 215.07 74 74 + 216.08 5 5 + 218.08 13 13 + 221.06 71 71 + 222.06 36 36 + 223.08 56 56 + 224.08 21 21 + 225.05 57 57 + 226.06 254 254 + 227.07 666 666 + 228.07 147 147 + 229.08 99 99 + 230.08 13 13 + 233.1 6 6 + 234.07 9 9 + 235.08 8 8 + 236.08 5 5 + 239.07 161 161 + 240.07 44 44 + 241.06 13 13 + 242.07 6 6 + 242.12 5 5 + 244.09 6 6 + 245.1 8 8 + 247.08 22 22 + 249.09 9 9 + 254.1 13 13 + 255.07 174 174 + 256.07 27 27 + 256.15 6 6 + 259.1 7 7 + 260.1 8 8 + 261.08 7 7 + 263.09 6 6 + 264.07 9 9 + 267.07 7 7 + 269.09 15 15 + 270.1 7 7 + 271.07 8 8 + 272.1 15 15 + 273.09 30 30 + 274.1 13 13 + 275.1 6 6 + 281.09 24 24 + 283.08 10 10 + 284.08 22 22 + 285.09 35 35 + 286.1 13 13 + 287.11 11 11 + 288.09 10 10 + 289.1 11 11 + 290.1 6 6 + 291.1 14 14 + 294.09 8 8 + 297.09 23 23 + 298.1 8 8 + 299.11 35 35 + 299.96 6 6 + 300.09 20 20 + 301.09 50 50 + 302.1 13 13 + 303.1 79 79 + 304.11 24 24 + 305.12 13 13 + 309.1 6 6 + 311.1 31 31 + 312.1 29 29 + 313.09 125 125 + 314.09 35 35 + 315.1 37 37 + 316.12 9 9 + 317.12 51 51 + 318.08 9 9 + 319.11 16 16 + 320.12 9 9 + 325.08 9 9 + 327.1 17 17 + 328.1 11 11 + 329.08 183 183 + 330.09 146 146 + 331.1 229 229 + 332.1 36 36 + 333.12 12 12 + 343.1 16 16 + 344.1 50 50 + 345.08 57 57 + 345.17 12 12 + 346.09 44 44 + 347.09 50 50 + 349.1 13 13 + 360.09 5 5 + 361.09 7 7 + 363.09 23 23 + 372.11 8 8 + 373.12 11 11 + 377.1 4 4 + 382.15 6 6 + 387.11 5 5 + 390.09 5 5 + 391.13 14 14 + 394.07 5 5 + 395.09 5 5 + 397.1 8 8 + 398.13 9 9 + 401 7 7 + 401.11 12 12 + 402.12 5 5 + 406.18 5 5 + 407.08 5 5 + 409.14 26 26 + 410.15 8 8 + 412.1 7 7 + 419.12 25 25 + 420.15 9 9 + 421.09 5 5 + 422.1 5 5 + 423.12 4 4 + 427.15 9 9 + 432.12 7 7 + 434.02 5 5 + 437.14 999 999 + 438.14 299 299 + 439.15 82 82 + 440.15 14 14 + 455.15 101 101 + 457.14 9 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010301.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010301.txt new file mode 100644 index 0000000..2c48070 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010301.txt @@ -0,0 +1,274 @@ +ACCESSION: MSBNK-IPB_Halle-PB010301 +RECORD_TITLE: Marchantin G 2; LC-ESI-QTOF; MS2; CE: 31.6361675; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Marchantin G 2 +CH$NAME: Marchantin G +CH$NAME: 4,5,17-trihydroxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaen-8-one +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H22O6 +CH$EXACT_MASS: 454.142 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5 +CH$IUPAC: InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2 +CH$LINK: PUBCHEM CID:5319275 +CH$LINK: INCHIKEY CUIZSIJMLPQKRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477611 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 31.6361675 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 7.593 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 455.1489 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.1489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-01t9-0092100000-6112ba1c1085bb1aa31c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.06 C8H9O+ 1 121.0648 -39.58 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 134.06 C5H10O4+ 1 134.0574 19.69 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 139.04 C7H7O3+ 1 139.039 7.4 + 163.04 C9H7O3+ 1 163.039 6.31 + 164.07 C6H12O5+ 1 164.0679 12.65 + 165.07 C13H9+ 2 165.0699 0.75 + 167.09 C6H15O5+ 2 167.0914 -8.38 + 168.06 C5H12O6+ 2 168.0628 -16.9 + 169.06 C12H9O+ 1 169.0648 -28.34 + 172.09 C12H12O+ 2 172.0883 10.07 + 175.07 C11H11O2+ 2 175.0754 -30.59 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.05 C13H8O+ 2 180.057 -38.69 + 181.06 C13H9O+ 3 181.0648 -26.46 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.09 C13H12O+ 2 184.0883 9.42 + 185.06 C12H9O2+ 1 185.0597 1.59 + 190.06 C11H10O3+ 1 190.0624 -12.87 + 191.09 C8H15O5+ 2 191.0914 -7.33 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.06 C14H9O+ 3 193.0648 -24.82 + 194.07 C14H10O+ 2 194.0726 -13.48 + 195.08 C14H11O+ 2 195.0804 -2.26 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.06 C13H10O2+ 2 198.0675 -38.02 + 199.08 C13H11O2+ 1 199.0754 23.33 + 204.09 C16H12+ 3 204.0934 -16.42 + 206.07 C15H10O+ 2 206.0726 -12.7 + 207.08 C15H11O+ 2 207.0804 -2.13 + 209.06 C14H9O2+ 1 209.0597 1.41 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.05 C13H9O3+ 2 213.0546 -21.69 + 214.06 C13H10O3+ 2 214.0624 -11.42 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.08 C13H12O3+ 1 216.0781 8.81 + 218.07 C16H10O+ 3 218.0726 -12 + 221.06 C15H9O2+ 1 221.0597 1.33 + 222.07 C15H10O2+ 1 222.0675 11.12 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.09 C15H12O2+ 1 224.0832 30.43 + 226.06 C14H10O3+ 2 226.0624 -10.82 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.07 C10H12O6+ 3 228.0628 31.4 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 2 230.0937 -16.28 + 231.09 C10H15O6+ 3 231.0863 15.95 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 236.15 C18H20+ 2 236.156 -25.2 + 238.06 C15H10O3+ 2 238.0624 -10.27 + 239.07 C15H11O3+ 1 239.0703 -1.13 + 240.08 C15H12O3+ 2 240.0781 7.93 + 241.08 C15H13O3+ 2 241.0859 -24.56 + 242.08 C11H14O6+ 3 242.0785 6.24 + 250.1 C17H14O2+ 1 250.0988 4.67 + 251.07 C16H11O3+ 2 251.0703 -1.08 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.09 C16H14O3+ 2 254.0937 -14.74 + 259.1 C15H15O4+ 2 259.0965 13.56 + 263.07 C17H11O3+ 3 263.0703 -1.03 + 266.11 C21H14+ 2 266.109 3.75 + 269.1 C13H17O6+ 2 269.102 -7.3 + 271.11 C20H15O+ 3 271.1117 -6.42 + 273.09 C19H13O2+ 2 273.091 -3.68 + 274.1 C19H14O2+ 2 274.0988 4.26 + 275.11 C19H15O2+ 1 275.1067 12.15 + 280.13 C15H20O5+ 3 280.1305 -1.87 + 285.09 C20H13O2+ 2 285.091 -3.53 + 291.1 C19H15O3+ 3 291.1016 -5.4 + 294.14 C23H18+ 3 294.1403 -1.03 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 301.08 C20H13O3+ 3 301.0859 -19.66 + 303.1 C20H15O3+ 3 303.1016 -5.18 + 304.11 C20H16O3+ 3 304.1094 1.99 + 307.09 C19H15O4+ 2 307.0965 -21.12 + 313.09 C21H13O3+ 3 313.0859 13.03 + 314.08 C17H14O6+ 3 314.0785 4.81 + 315.1 C21H15O3+ 3 315.1016 -4.98 + 316.1 C17H16O6+ 3 316.0941 18.54 + 317.12 C21H17O3+ 4 317.1172 8.76 + 319.1 C20H15O4+ 3 319.0965 11.01 + 320.11 C20H16O4+ 3 320.1043 17.77 + 321.11 C20H17O4+ 3 321.1121 -6.65 + 327.11 C26H15+ 3 327.1168 -20.87 + 329.09 C25H13O+ 3 329.0961 -18.51 + 331.1 C21H15O4+ 3 331.0965 10.62 + 332.1 C21H16O4+ 3 332.1043 -12.98 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.11 C21H18O4+ 2 334.12 -29.81 + 335.09 C20H15O5+ 4 335.0914 -4.18 + 336.09 C27H12+ 3 336.0934 -9.97 + 337.1 C27H13+ 3 337.1012 -3.49 + 344.1 C22H16O4+ 3 344.1043 -12.53 + 346.09 C21H14O5+ 2 346.0836 18.56 + 347.09 C21H15O5+ 4 347.0914 -4.03 + 348.09 C28H12+ 3 348.0934 -9.63 + 349.11 C21H17O5+ 2 349.1071 8.45 + 350.11 C28H14+ 4 350.109 2.85 + 362.12 C22H18O5+ 2 362.1149 14.15 + 363.11 C25H15O3+ 2 363.1016 23.21 + 409.14 C27H21O4+ 1 409.1434 -8.4 + 426.15 C27H22O5+ 1 426.1462 8.98 + 437.14 C28H21O5+ 1 437.1384 3.77 + 453.14 C28H21O6+ 1 453.1333 14.86 + 454.15 C28H22O6+ 1 454.1411 19.62 + 455.15 C28H23O6+ 1 455.1489 2.38 +PK$NUM_PEAK: 112 +PK$PEAK: m/z int. rel.int. + 121.06 6 6 + 123.04 34 34 + 134.06 4 4 + 135.04 17 17 + 136.05 6 6 + 139.04 8 8 + 163.04 3 3 + 164.07 4 4 + 165.07 23 23 + 167.09 6 6 + 168.06 5 5 + 169.06 11 11 + 172.09 3 3 + 175.07 4 4 + 179.08 11 11 + 180.05 5 5 + 181.06 54 54 + 183.08 51 51 + 184.09 11 11 + 185.06 7 7 + 190.06 3 3 + 191.09 6 6 + 192.09 6 6 + 193.06 16 16 + 194.07 14 14 + 195.08 22 22 + 197.06 58 58 + 198.06 14 14 + 199.08 36 36 + 204.09 8 8 + 206.07 10 10 + 207.08 27 27 + 209.06 38 38 + 210.07 71 71 + 211.08 185 185 + 212.08 34 34 + 213.05 599 599 + 214.06 105 105 + 215.07 77 77 + 216.08 14 14 + 218.07 7 7 + 221.06 16 16 + 222.07 16 16 + 223.08 64 64 + 224.09 38 38 + 226.06 999 999 + 227.07 365 365 + 228.07 65 65 + 229.09 214 214 + 230.09 42 42 + 231.09 9 9 + 235.08 22 22 + 236.08 17 17 + 236.15 19 19 + 238.06 20 20 + 239.07 562 562 + 240.08 252 251 + 241.08 102 102 + 242.08 22 22 + 250.1 8 8 + 251.07 15 15 + 253.09 89 89 + 254.09 17 17 + 259.1 7 7 + 263.07 8 8 + 266.11 4 4 + 269.1 10 10 + 271.11 17 17 + 273.09 6 6 + 274.1 7 7 + 275.11 10 10 + 280.13 19 19 + 285.09 16 16 + 291.1 5 5 + 294.14 3 3 + 298.1 13 13 + 299.11 12 12 + 301.08 13 13 + 303.1 57 57 + 304.11 27 27 + 307.09 5 5 + 313.09 21 21 + 314.08 8 8 + 315.1 43 43 + 316.1 24 24 + 317.12 61 61 + 319.1 18 18 + 320.11 10 10 + 321.11 11 11 + 327.11 10 10 + 329.09 25 25 + 331.1 73 73 + 332.1 15 15 + 333.11 78 78 + 334.11 16 16 + 335.09 13 13 + 336.09 12 12 + 337.1 6 6 + 344.1 13 13 + 346.09 16 16 + 347.09 212 212 + 348.09 51 51 + 349.11 86 86 + 350.11 20 20 + 362.12 38 38 + 363.11 12 12 + 409.14 9 9 + 426.15 4 4 + 437.14 14 14 + 453.14 31 31 + 454.15 16 16 + 455.15 751 751 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010401.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010401.txt new file mode 100644 index 0000000..0d20d19 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010401.txt @@ -0,0 +1,258 @@ +ACCESSION: MSBNK-IPB_Halle-PB010401 +RECORD_TITLE: Marchantin G 3; LC-ESI-QTOF; MS2; CE: 31.6361675; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Marchantin G 3 +CH$NAME: Marchantin G +CH$NAME: 4,5,17-trihydroxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaen-8-one +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H22O6 +CH$EXACT_MASS: 454.142 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5 +CH$IUPAC: InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2 +CH$LINK: PUBCHEM CID:5319275 +CH$LINK: INCHIKEY CUIZSIJMLPQKRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477611 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 31.6361675 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 8.215 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 455.1489 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.1489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-004i-0090000000-157e88105b8e23c1ed78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 139.03 C3H7O6+ 1 139.0237 45.21 + 141.07 C11H9+ 2 141.0699 0.87 + 145.1 C11H13+ 2 145.1012 -8.11 + 151.05 C12H7+ 1 151.0542 -27.98 + 155.08 C12H11+ 1 155.0855 -35.64 + 159.08 C11H11O+ 2 159.0804 -2.77 + 161.06 C10H9O2+ 1 161.0597 1.83 + 164.07 C6H12O5+ 1 164.0679 12.65 + 167.08 C13H11+ 2 167.0855 -33.08 + 168.06 C5H12O6+ 2 168.0628 -16.9 + 169.06 C12H9O+ 1 169.0648 -28.34 + 174.1 C12H14O+ 2 174.1039 -22.5 + 179.09 C7H15O5+ 2 179.0914 -7.82 + 180.08 C10H12O3+ 1 180.0781 10.58 + 181.07 C6H13O6+ 2 181.0707 -3.67 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 186.07 C12H10O2+ 1 186.0675 13.27 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.09 C11H13O3+ 2 193.0859 21.13 + 194.07 C14H10O+ 2 194.0726 -13.48 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.07 C10H12O4+ 1 196.073 -15.35 + 197.06 C13H9O2+ 1 197.0597 1.49 + 199.07 C13H11O2+ 2 199.0754 -26.9 + 201.09 C13H13O2+ 1 201.091 -5 + 203.18 C15H23+ 1 203.1794 2.82 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.09 C15H12O+ 2 208.0883 8.33 + 209.06 C14H9O2+ 1 209.0597 1.41 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.08 C10H13O5+ 2 213.0757 19.95 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C9H12O6+ 2 216.0628 33.14 + 218.07 C16H10O+ 3 218.0726 -12 + 221.06 C15H9O2+ 1 221.0597 1.33 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.08 C11H13O5+ 2 225.0757 18.88 + 226.06 C14H10O3+ 2 226.0624 -10.82 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.07 C10H12O6+ 3 228.0628 31.4 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 2 230.0937 -16.28 + 231.09 C10H15O6+ 3 231.0863 15.95 + 236.1 C13H16O4+ 1 236.1043 -18.26 + 237.09 C16H13O2+ 1 237.091 -4.24 + 239.07 C15H11O3+ 1 239.0703 -1.13 + 240.07 C11H12O6+ 3 240.0628 29.83 + 241.08 C15H13O3+ 2 241.0859 -24.56 + 242.08 C11H14O6+ 3 242.0785 6.24 + 243.07 C14H11O4+ 2 243.0652 19.81 + 244.09 C18H12O+ 2 244.0883 7.1 + 251.08 C20H11+ 3 251.0855 -22.01 + 253.08 C16H13O3+ 2 253.0859 -23.39 + 254.09 C16H14O3+ 2 254.0937 -14.74 + 255.09 C12H15O6+ 3 255.0863 14.45 + 256.09 C19H12O+ 2 256.0883 6.77 + 263.07 C17H11O3+ 3 263.0703 -1.03 + 266.12 C14H18O5+ 2 266.1149 19.26 + 268.1 C13H16O6+ 3 268.0941 21.86 + 269.1 C13H17O6+ 2 269.102 -7.3 + 271.1 C16H15O4+ 2 271.0965 12.96 + 280.13 C15H20O5+ 3 280.1305 -1.87 + 285.1 C20H13O2+ 2 285.091 31.55 + 287.11 C20H15O2+ 1 287.1067 11.65 + 290.15 C17H22O4+ 2 290.1513 -4.34 + 291.13 C16H19O5+ 2 291.1227 25.07 + 307.11 C23H15O+ 3 307.1117 -5.67 + 313.09 C21H13O3+ 3 313.0859 13.03 + 315.11 C25H15+ 3 315.1168 -21.66 + 316.1 C17H16O6+ 3 316.0941 18.54 + 317.11 C21H17O3+ 3 317.1172 -22.77 + 318.11 C17H18O6+ 3 318.1098 0.66 + 319.13 C21H19O3+ 4 319.1329 -9 + 320.13 C17H20O6+ 3 320.1254 14.25 + 330.11 C18H18O6+ 3 330.1098 0.64 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 342.12 C23H18O3+ 4 342.125 -14.75 + 345.08 C21H13O5+ 2 345.0757 12.32 + 347.1 C25H15O2+ 2 347.1067 -19.18 + 348.11 C25H16O2+ 2 348.1145 -12.87 + 349.11 C21H17O5+ 2 349.1071 8.45 + 350.11 C28H14+ 4 350.109 2.85 + 351.12 C21H19O5+ 4 351.1227 -7.69 + 355.14 C24H19O3+ 3 355.1329 20.07 + 360.09 C22H16O5+ 2 360.0992 -25.62 + 363.09 C21H15O6+ 3 363.0863 10.15 + 367.13 C25H19O3+ 3 367.1329 -7.82 + 373.15 C24H21O4+ 2 373.1434 17.59 + 383.14 C22H23O6+ 2 383.1489 -23.27 + 398.17 C26H22O4+ 1 398.1513 47.07 + 408.16 C27H20O4+ 1 408.1356 59.76 + 409.15 C27H21O4+ 1 409.1434 16.04 + 410.16 C27H22O4+ 1 410.1513 21.31 + 413.14 C26H21O5+ 1 413.1384 3.99 + 425.14 C27H21O5+ 1 425.1384 3.88 + 453.13 C28H21O6+ 1 453.1333 -7.2 + 454.16 C28H22O6+ 1 454.1411 41.64 + 455.15 C28H23O6+ 1 455.1489 2.38 +PK$NUM_PEAK: 104 +PK$PEAK: m/z int. rel.int. + 135.04 3 3 + 136.05 1 1 + 139.03 1 1 + 141.07 2 2 + 145.1 4 4 + 151.05 2 2 + 155.08 7 7 + 159.08 5 5 + 161.06 2 2 + 164.07 12 12 + 167.08 2 2 + 168.06 3 3 + 169.06 5 5 + 174.1 2 2 + 179.09 4 4 + 180.08 5 5 + 181.07 10 10 + 182.07 5 5 + 183.08 33 33 + 184.08 9 9 + 186.07 5 5 + 192.09 7 7 + 193.09 3 3 + 194.07 3 3 + 195.08 5 5 + 196.07 11 11 + 197.06 19 19 + 199.07 21 21 + 201.09 13 13 + 203.18 4 4 + 207.08 3 3 + 208.09 4 4 + 209.06 11 11 + 210.07 14 14 + 211.08 101 101 + 212.08 38 38 + 213.08 60 60 + 215.07 93 93 + 216.07 11 11 + 218.07 2 2 + 221.06 5 5 + 224.08 10 10 + 225.08 37 37 + 226.06 254 254 + 227.07 230 230 + 228.07 50 50 + 229.09 999 999 + 230.09 156 156 + 231.09 12 12 + 236.1 3 3 + 237.09 4 4 + 239.07 43 43 + 240.07 34 34 + 241.08 51 51 + 242.08 24 24 + 243.07 4 4 + 244.09 3 3 + 251.08 2 2 + 253.08 27 27 + 254.09 17 17 + 255.09 13 13 + 256.09 10 10 + 263.07 2 2 + 266.12 1 1 + 268.1 7 7 + 269.1 4 4 + 271.1 4 4 + 280.13 15 15 + 285.1 3 3 + 287.11 4 4 + 290.15 2 2 + 291.13 3 3 + 307.11 3 3 + 313.09 3 3 + 315.11 4 4 + 316.1 6 6 + 317.11 12 12 + 318.11 12 12 + 319.13 48 48 + 320.13 15 15 + 330.11 9 9 + 333.11 5 5 + 342.12 1 1 + 345.08 6 6 + 347.1 11 11 + 348.11 14 14 + 349.11 15 15 + 350.11 4 4 + 351.12 2 2 + 355.14 2 2 + 360.09 2 2 + 363.09 16 16 + 367.13 4 4 + 373.15 1 1 + 383.14 2 2 + 398.17 7 7 + 408.16 13 13 + 409.15 9 9 + 410.16 5 5 + 413.14 2 2 + 425.14 3 3 + 453.13 62 62 + 454.16 40 40 + 455.15 72 72 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010501.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010501.txt new file mode 100644 index 0000000..b93407a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010501.txt @@ -0,0 +1,500 @@ +ACCESSION: MSBNK-IPB_Halle-PB010501 +RECORD_TITLE: Marchantin G 4; LC-ESI-QTOF; MS2; CE: 31.6361675; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Marchantin G 4 +CH$NAME: Marchantin G +CH$NAME: 4,5,17-trihydroxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaen-8-one +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H22O6 +CH$EXACT_MASS: 454.142 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5 +CH$IUPAC: InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2 +CH$LINK: PUBCHEM CID:5319275 +CH$LINK: INCHIKEY CUIZSIJMLPQKRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477611 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 31.6361675 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 8.773 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 455.1489 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.1489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-056r-0192100000-5510305e0901b2b47400 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 2 107.0491 8.02 + 115.06 C2H11O5+ 2 115.0601 -0.87 + 119.05 C8H7O+ 2 119.0491 7.21 + 121.06 C8H9O+ 1 121.0648 -39.58 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.04 C3H8O5+ 1 124.0366 27.21 + 129.07 C10H9+ 2 129.0699 0.96 + 131.05 C9H7O+ 2 131.0491 6.55 + 133.03 C8H5O2+ 1 133.0284 11.98 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.02 C7H5O3+ 1 137.0233 -24.23 + 137.06 C8H9O2+ 1 137.0597 2.15 + 138.02 C3H6O6+ 1 138.0159 29.78 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 145.1 C11H13+ 2 145.1012 -8.11 + 149.02 C8H5O3+ 1 149.0233 -22.28 + 151.04 C8H7O3+ 1 151.039 6.82 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.07 C4H13O6+ 2 157.0707 -4.23 + 158.07 C11H10O+ 2 158.0726 -16.55 + 159.11 C12H15+ 2 159.1168 -42.9 + 160.05 C10H8O2+ 1 160.0519 -11.75 + 161.06 C10H9O2+ 1 161.0597 1.83 + 163.04 C9H7O3+ 1 163.039 6.31 + 163.14 C8H19O3+ 2 163.1329 43.7 + 164.07 C6H12O5+ 1 164.0679 12.65 + 165.07 C13H9+ 2 165.0699 0.75 + 166.07 C9H10O3+ 2 166.0624 45.49 + 167.09 C6H15O5+ 2 167.0914 -8.38 + 168.06 C5H12O6+ 2 168.0628 -16.9 + 169.07 C5H13O6+ 2 169.0707 -3.93 + 170.07 C12H10O+ 2 170.0726 -15.38 + 171.08 C12H11O+ 2 171.0804 -2.58 + 172.09 C12H12O+ 2 172.0883 10.07 + 173.08 C8H13O4+ 1 173.0808 -4.83 + 174.06 C11H10O2+ 2 174.0675 -43.26 + 175.04 C10H7O3+ 1 175.039 5.88 + 175.11 C12H15O+ 2 175.1117 -9.95 + 177.07 C14H9+ 2 177.0699 0.7 + 177.15 C9H21O3+ 1 177.1485 8.35 + 178.07 C10H10O3+ 2 178.0624 42.43 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.06 C6H12O6+ 2 180.0628 -15.77 + 181.07 C6H13O6+ 2 181.0707 -3.67 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.06 C12H9O2+ 1 185.0597 1.59 + 186.07 C12H10O2+ 1 186.0675 13.27 + 187.08 C12H11O2+ 1 187.0754 24.82 + 187.15 C14H19+ 2 187.1481 10.01 + 189.06 C11H9O3+ 2 189.0546 28.45 + 190.07 C11H10O3+ 2 190.0624 39.75 + 191.09 C8H15O5+ 2 191.0914 -7.33 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.06 C14H9O+ 3 193.0648 -24.82 + 194.07 C14H10O+ 2 194.0726 -13.48 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.06 C13H8O2+ 1 196.0519 41.41 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.07 C13H11O2+ 2 199.0754 -26.9 + 200.07 C9H12O5+ 1 200.0679 10.37 + 201.09 C13H13O2+ 1 201.091 -5 + 202.07 C12H10O3+ 2 202.0624 37.39 + 203.08 C16H11+ 3 203.0855 -27.21 + 204.09 C16H12+ 3 204.0934 -16.42 + 205.07 C8H13O6+ 2 205.0707 -3.24 + 206.07 C15H10O+ 2 206.0726 -12.7 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.09 C15H12O+ 2 208.0883 8.33 + 209.06 C14H9O2+ 1 209.0597 1.41 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.06 C13H9O3+ 2 213.0546 25.25 + 214.06 C13H10O3+ 2 214.0624 -11.42 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C9H12O6+ 2 216.0628 33.14 + 217.07 C9H13O6+ 2 217.0707 -3.06 + 218.07 C16H10O+ 3 218.0726 -12 + 219.08 C16H11O+ 2 219.0804 -2.01 + 219.17 C15H23O+ 2 219.1743 -19.81 + 221.06 C15H9O2+ 1 221.0597 1.33 + 222.07 C15H10O2+ 1 222.0675 11.12 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.07 C18H9+ 2 225.0699 0.55 + 226.06 C14H10O3+ 2 226.0624 -10.82 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.07 C10H12O6+ 3 228.0628 31.4 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 2 230.0937 -16.28 + 231.09 C10H15O6+ 3 231.0863 15.95 + 233.06 C16H9O2+ 1 233.0597 1.26 + 234.07 C16H10O2+ 1 234.0675 10.55 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.08 C12H13O5+ 2 237.0757 17.93 + 238.06 C15H10O3+ 2 238.0624 -10.27 + 239.07 C15H11O3+ 1 239.0703 -1.13 + 240.08 C15H12O3+ 2 240.0781 7.93 + 241.08 C15H13O3+ 2 241.0859 -24.56 + 242.09 C15H14O3+ 2 242.0937 -15.47 + 243.1 C15H15O3+ 2 243.1016 -6.46 + 244.11 C15H16O3+ 1 244.1094 2.48 + 245.09 C18H13O+ 3 245.0961 -24.85 + 246.09 C14H14O4+ 2 246.0887 5.44 + 247.08 C17H11O2+ 1 247.0754 18.8 + 250.06 C16H10O3+ 2 250.0624 -9.78 + 251.07 C16H11O3+ 2 251.0703 -1.08 + 252.08 C16H12O3+ 2 252.0781 7.55 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.09 C16H14O3+ 2 254.0937 -14.74 + 255.08 C19H11O+ 3 255.0804 -1.73 + 256.09 C19H12O+ 2 256.0883 6.77 + 257.1 C12H17O6+ 2 257.102 -7.64 + 258.1 C19H14O+ 3 258.1039 -15.17 + 259.1 C15H15O4+ 2 259.0965 13.56 + 260.08 C18H12O2+ 2 260.0832 -12.23 + 261.09 C18H13O2+ 2 261.091 -3.85 + 263.07 C17H11O3+ 3 263.0703 -1.03 + 264.08 C17H12O3+ 2 264.0781 7.21 + 265.09 C17H13O3+ 2 265.0859 15.39 + 266.08 C13H14O6+ 3 266.0785 5.68 + 268.09 C20H12O+ 2 268.0883 6.47 + 269.1 C13H17O6+ 2 269.102 -7.3 + 270.1 C20H14O+ 3 270.1039 -14.5 + 271.11 C20H15O+ 3 271.1117 -6.42 + 273.09 C19H13O2+ 2 273.091 -3.68 + 274.09 C15H14O5+ 2 274.0836 23.44 + 275.11 C19H15O2+ 1 275.1067 12.15 + 277.09 C18H13O3+ 2 277.0859 14.72 + 278.09 C18H14O3+ 2 278.0937 -13.47 + 279.08 C21H11O+ 3 279.0804 -1.58 + 280.1 C14H16O6+ 3 280.0941 20.92 + 281.1 C14H17O6+ 2 281.102 -6.99 + 283.11 C21H15O+ 3 283.1117 -6.15 + 284.09 C20H12O2+ 2 284.0832 24 + 285.09 C20H13O2+ 2 285.091 -3.53 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.1 C16H16O5+ 3 288.0992 2.69 + 289.09 C19H13O3+ 3 289.0859 14.11 + 290.11 C23H14+ 3 290.109 3.44 + 291.1 C19H15O3+ 3 291.1016 -5.4 + 292.1 C15H16O6+ 3 292.0941 20.06 + 293.08 C18H13O4+ 2 293.0808 -2.85 + 295.08 C21H11O2+ 2 295.0754 15.74 + 296.08 C21H12O2+ 2 296.0832 -10.74 + 297.09 C21H13O2+ 2 297.091 -3.39 + 298.09 C17H14O5+ 2 298.0836 21.55 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.1 C17H16O5+ 3 300.0992 2.58 + 301.09 C20H13O3+ 3 301.0859 13.55 + 302.1 C20H14O3+ 3 302.0937 20.7 + 303.1 C20H15O3+ 3 303.1016 -5.18 + 304.11 C20H16O3+ 3 304.1094 1.99 + 305.11 C20H17O3+ 3 305.1172 -23.67 + 307.1 C19H15O4+ 3 307.0965 11.44 + 308.1 C19H16O4+ 2 308.1043 -13.99 + 309.09 C22H13O2+ 2 309.091 -3.25 + 311.1 C22H15O2+ 2 311.1067 -21.4 + 312.11 C22H16O2+ 2 312.1145 -14.36 + 313.09 C21H13O3+ 3 313.0859 13.03 + 314.09 C21H14O3+ 3 314.0937 -11.93 + 315.1 C21H15O3+ 3 315.1016 -4.98 + 316.1 C17H16O6+ 3 316.0941 18.54 + 317.11 C21H17O3+ 3 317.1172 -22.77 + 318.1 C24H14O+ 3 318.1039 -12.31 + 319.1 C20H15O4+ 3 319.0965 11.01 + 320.1 C20H16O4+ 2 320.1043 -13.47 + 321.11 C20H17O4+ 3 321.1121 -6.65 + 322.11 C20H18O4+ 2 322.12 -30.92 + 325.08 C22H13O3+ 3 325.0859 -18.21 + 326.1 C22H14O3+ 3 326.0937 19.18 + 327.1 C22H15O3+ 4 327.1016 -4.8 + 328.08 C21H12O4+ 3 328.073 21.31 + 329.09 C25H13O+ 3 329.0961 -18.51 + 330.12 C22H18O3+ 3 330.125 -15.28 + 331.1 C21H15O4+ 3 331.0965 10.62 + 332.1 C21H16O4+ 3 332.1043 -12.98 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.11 C21H18O4+ 2 334.12 -29.81 + 335.1 C24H15O2+ 2 335.1067 -19.86 + 336.1 C20H16O5+ 3 336.0992 2.31 + 337.1 C27H13+ 3 337.1012 -3.49 + 343.1 C22H15O4+ 3 343.0965 10.24 + 344.1 C22H16O4+ 3 344.1043 -12.53 + 345.11 C22H17O4+ 3 345.1121 -6.19 + 346.1 C25H14O2+ 3 346.0988 3.38 + 347.09 C21H15O5+ 4 347.0914 -4.03 + 348.1 C21H16O5+ 3 348.0992 2.23 + 349.11 C21H17O5+ 2 349.1071 8.45 + 350.11 C28H14+ 4 350.109 2.85 + 351.11 C28H15+ 3 351.1168 -19.44 + 361.11 C22H17O5+ 2 361.1071 8.17 + 362.11 C22H18O5+ 3 362.1149 -13.46 + 363.11 C25H15O3+ 2 363.1016 23.21 + 364.09 C28H12O+ 4 364.0883 4.76 + 365.11 C25H17O3+ 3 365.1172 -19.78 + 377.11 C26H17O3+ 2 377.1172 -19.15 + 381.15 C26H21O3+ 2 381.1485 3.88 + 391.14 C27H19O3+ 3 391.1329 18.23 + 394.12 C26H18O4+ 2 394.12 0.1 + 395.11 C26H19O4+ 2 395.1278 -45.01 + 409.14 C27H21O4+ 1 409.1434 -8.4 + 410.15 C27H22O4+ 1 410.1513 -3.07 + 414.13 C26H22O5+ 2 414.1462 -39.06 + 419.13 C28H19O4+ 2 419.1278 5.28 + 422.12 C27H18O5+ 1 422.1149 12.14 + 423.14 C27H19O5+ 2 423.1227 40.89 + 427.15 C27H23O5+ 1 427.154 -9.36 + 428.15 C26H20O6+ 1 428.1254 57.37 + 437.14 C28H21O5+ 1 437.1384 3.77 + 438.14 C28H22O5+ 1 438.1462 -14.09 + 440.13 C27H20O6+ 1 440.1254 10.36 + 453.14 C28H21O6+ 1 453.1333 14.86 + 454.14 C28H22O6+ 1 454.1411 -2.4 + 455.15 C28H23O6+ 1 455.1489 2.38 + 457.15 C27H23NO6+ 1 457.152 -4.35 +PK$NUM_PEAK: 225 +PK$PEAK: m/z int. rel.int. + 107.05 1 1 + 115.06 1 1 + 119.05 1 1 + 121.06 7 7 + 123.04 24 24 + 124.04 2 2 + 129.07 1 1 + 131.05 1 1 + 133.03 2 2 + 135.04 14 14 + 136.05 4 4 + 137.02 1 1 + 137.06 2 2 + 138.02 1 1 + 139.04 13 13 + 141.07 3 3 + 145.1 1 1 + 149.02 1 1 + 151.04 3 3 + 152.06 3 3 + 153.07 8 8 + 155.08 8 8 + 157.07 2 2 + 158.07 2 2 + 159.11 1 1 + 160.05 1 1 + 161.06 1 1 + 163.04 1 1 + 163.14 1 1 + 164.07 3 3 + 165.07 15 15 + 166.07 4 4 + 167.09 6 6 + 168.06 4 4 + 169.07 13 13 + 170.07 4 4 + 171.08 4 4 + 172.09 1 1 + 173.08 1 1 + 174.06 1 1 + 175.04 1 1 + 175.11 1 1 + 177.07 2 2 + 177.15 1 1 + 178.07 6 6 + 179.08 10 10 + 180.06 2 2 + 181.07 48 48 + 182.07 15 15 + 183.08 50 50 + 184.08 9 9 + 185.06 9 9 + 186.07 1 1 + 187.08 3 3 + 187.15 1 1 + 189.06 4 4 + 190.07 1 1 + 191.09 2 2 + 192.09 2 2 + 193.06 15 15 + 194.07 9 9 + 195.08 22 22 + 196.06 5 5 + 197.06 47 47 + 198.07 23 23 + 199.07 39 39 + 200.07 3 3 + 201.09 6 6 + 202.07 1 1 + 203.08 3 3 + 204.09 3 3 + 205.07 7 7 + 206.07 9 9 + 207.08 21 21 + 208.09 4 4 + 209.06 40 40 + 210.07 49 49 + 211.08 136 136 + 212.08 38 38 + 213.06 547 547 + 214.06 84 84 + 215.07 67 67 + 216.07 9 9 + 217.07 6 6 + 218.07 2 2 + 219.08 3 3 + 219.17 1 1 + 221.06 14 14 + 222.07 12 12 + 223.08 49 49 + 224.08 42 42 + 225.07 49 49 + 226.06 999 999 + 227.07 369 369 + 228.07 70 70 + 229.09 115 115 + 230.09 16 16 + 231.09 4 4 + 233.06 2 2 + 234.07 2 2 + 235.08 20 20 + 236.08 11 11 + 237.08 3 3 + 238.06 19 19 + 239.07 547 547 + 240.08 265 265 + 241.08 98 98 + 242.09 13 13 + 243.1 16 16 + 244.11 3 3 + 245.09 2 2 + 246.09 1 1 + 247.08 3 3 + 250.06 2 2 + 251.07 6 6 + 252.08 5 5 + 253.09 72 72 + 254.09 14 14 + 255.08 4 4 + 256.09 6 6 + 257.1 11 11 + 258.1 3 3 + 259.1 5 5 + 260.08 1 1 + 261.09 3 3 + 263.07 3 3 + 264.08 2 2 + 265.09 5 5 + 266.08 2 2 + 268.09 4 4 + 269.1 6 6 + 270.1 4 4 + 271.11 9 9 + 273.09 3 3 + 274.09 4 4 + 275.11 4 4 + 277.09 2 2 + 278.09 2 2 + 279.08 2 2 + 280.1 1 1 + 281.1 3 3 + 283.11 4 4 + 284.09 6 6 + 285.09 16 16 + 286.1 6 6 + 287.11 14 14 + 288.1 3 3 + 289.09 7 7 + 290.11 2 2 + 291.1 3 3 + 292.1 1 1 + 293.08 1 1 + 295.08 1 1 + 296.08 2 2 + 297.09 9 9 + 298.09 6 6 + 299.11 14 14 + 300.1 6 6 + 301.09 10 10 + 302.1 8 8 + 303.1 54 54 + 304.11 26 26 + 305.11 8 8 + 307.1 5 5 + 308.1 1 1 + 309.09 1 1 + 311.1 4 4 + 312.11 6 6 + 313.09 18 18 + 314.09 7 7 + 315.1 39 39 + 316.1 16 16 + 317.11 66 66 + 318.1 8 8 + 319.1 14 14 + 320.1 6 6 + 321.11 8 8 + 322.11 1 1 + 325.08 3 3 + 326.1 2 2 + 327.1 5 5 + 328.08 4 4 + 329.09 10 10 + 330.12 23 23 + 331.1 63 62 + 332.1 14 14 + 333.11 71 71 + 334.11 18 18 + 335.1 7 7 + 336.1 16 16 + 337.1 4 4 + 343.1 6 6 + 344.1 8 8 + 345.11 15 15 + 346.1 10 10 + 347.09 224 224 + 348.1 63 62 + 349.11 106 106 + 350.11 20 20 + 351.11 5 5 + 361.11 16 16 + 362.11 41 41 + 363.11 7 7 + 364.09 3 3 + 365.11 2 2 + 377.11 1 1 + 381.15 1 1 + 391.14 3 3 + 394.12 2 2 + 395.11 1 1 + 409.14 10 10 + 410.15 3 3 + 414.13 1 1 + 419.13 3 3 + 422.12 2 2 + 423.14 1 1 + 427.15 11 11 + 428.15 3 3 + 437.14 15 15 + 438.14 4 4 + 440.13 3 3 + 453.14 5 5 + 454.14 2 2 + 455.15 782 782 + 457.15 44 44 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010601.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010601.txt new file mode 100644 index 0000000..a436c58 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010601.txt @@ -0,0 +1,510 @@ +ACCESSION: MSBNK-IPB_Halle-PB010601 +RECORD_TITLE: 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol 1; LC-ESI-QTOF; MS2; CE: 31.787345; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol 1 +CH$NAME: NJNMMLUSUMUVMX-UHFFFAOYSA-N +CH$NAME: 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O6 +CH$EXACT_MASS: 456.157 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5)O +CH$IUPAC: InChI=1S/C28H24O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,24,29-32H,7,10,14H2 +CH$LINK: PUBCHEM CID:5319273 +CH$LINK: INCHIKEY NJNMMLUSUMUVMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477609 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 31.787345 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 457.1646 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.1646 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-056u-0191000000-9aad89c64bd67a80525b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 2 107.0491 8.02 + 115.05 C9H7+ 1 115.0542 -36.74 + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 2 119.0491 7.21 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.04 C3H8O5+ 1 124.0366 27.21 + 125.02 C6H5O3+ 1 125.0233 -26.56 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 131.05 C9H7O+ 2 131.0491 6.55 + 133.06 C9H9O+ 1 133.0648 -36.01 + 134.03 C8H6O2+ 1 134.0362 -46.49 + 134.06 C5H10O4+ 1 134.0574 19.69 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 138.06 C8H10O2+ 2 138.0675 -54.55 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 142.07 C7H10O3+ 2 142.0624 53.18 + 143.05 C10H7O+ 2 143.0491 6 + 143.08 C11H11+ 1 143.0855 -38.63 + 144.06 C3H12O6+ 2 144.0628 -19.71 + 145.06 C10H9O+ 1 145.0648 -33.03 + 146.07 C10H10O+ 2 146.0726 -17.91 + 147.04 C9H7O2+ 1 147.0441 -27.58 + 148.05 C9H8O2+ 1 148.0519 -12.7 + 149.06 C9H9O2+ 1 149.0597 1.97 + 150.06 C9H10O2+ 2 150.0675 -50.18 + 151.04 C8H7O3+ 1 151.039 6.82 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 154.07 C8H10O3+ 2 154.0624 49.03 + 155.08 C12H11+ 1 155.0855 -35.64 + 156.09 C12H12+ 2 156.0934 -21.47 + 157.07 C4H13O6+ 2 157.0707 -4.23 + 158.07 C11H10O+ 2 158.0726 -16.55 + 159.08 C11H11O+ 2 159.0804 -2.77 + 160.06 C10H8O2+ 1 160.0519 50.73 + 161.06 C10H9O2+ 1 161.0597 1.83 + 162.07 C10H10O2+ 1 162.0675 15.23 + 163.04 C9H7O3+ 1 163.039 6.31 + 164.05 C9H8O3+ 1 164.0468 19.53 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.08 C13H11+ 2 167.0855 -33.08 + 168.06 C5H12O6+ 2 168.0628 -16.9 + 169.06 C12H9O+ 1 169.0648 -28.34 + 170.07 C12H10O+ 2 170.0726 -15.38 + 171.08 C12H11O+ 2 171.0804 -2.58 + 172.08 C8H12O4+ 2 172.073 40.62 + 173.06 C11H9O2+ 1 173.0597 1.7 + 177.06 C10H9O3+ 2 177.0546 30.38 + 178.08 C14H10+ 2 178.0777 12.91 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.09 C14H12+ 2 180.0934 -18.61 + 181.07 C6H13O6+ 2 181.0707 -3.67 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.09 C13H13O+ 2 185.0961 -32.91 + 186.07 C12H10O2+ 1 186.0675 13.27 + 187.07 C12H11O2+ 2 187.0754 -28.63 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 189.07 C15H9+ 2 189.0699 0.65 + 190.07 C11H10O3+ 2 190.0624 39.75 + 191.08 C15H11+ 3 191.0855 -28.92 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.07 C7H13O6+ 2 193.0707 -3.44 + 194.07 C14H10O+ 2 194.0726 -13.48 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.05 C13H8O2+ 1 196.0519 -9.59 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.09 C9H14O5+ 2 202.0836 31.79 + 203.07 C12H11O3+ 1 203.0703 -1.33 + 203.18 C15H23+ 1 203.1794 2.82 + 205.07 C8H13O6+ 2 205.0707 -3.24 + 206.07 C15H10O+ 2 206.0726 -12.7 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.09 C15H12O+ 2 208.0883 8.33 + 209.08 C11H13O4+ 1 209.0808 -4 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.07 C14H11O2+ 2 211.0754 -25.37 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.06 C13H9O3+ 2 213.0546 25.25 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.06 C13H10O3+ 2 214.0624 -11.42 + 214.07 C13H10O3+ 2 214.0624 35.29 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C9H12O6+ 2 216.0628 33.14 + 217.08 C13H13O3+ 2 217.0859 -27.27 + 218.08 C9H14O6+ 2 218.0785 6.93 + 219.08 C16H11O+ 2 219.0804 -2.01 + 220.09 C16H12O+ 2 220.0883 7.88 + 221.09 C16H13O+ 3 221.0961 -27.55 + 222.07 C15H10O2+ 1 222.0675 11.12 + 223.07 C15H11O2+ 2 223.0754 -24.01 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.07 C14H10O3+ 2 226.0624 33.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 2 230.0937 -16.28 + 231.09 C10H15O6+ 3 231.0863 15.95 + 232.09 C17H12O+ 2 232.0883 7.47 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.07 C15H11O3+ 1 239.0703 -1.13 + 240.08 C15H12O3+ 2 240.0781 7.93 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 2 242.0937 -15.47 + 243.1 C15H15O3+ 2 243.1016 -6.46 + 244.09 C18H12O+ 2 244.0883 7.1 + 245.09 C18H13O+ 3 245.0961 -24.85 + 251.07 C16H11O3+ 2 251.0703 -1.08 + 252.08 C16H12O3+ 2 252.0781 7.55 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.09 C16H14O3+ 2 254.0937 -14.74 + 255.1 C16H15O3+ 2 255.1016 -6.16 + 255.97 C16O4+ 1 255.9791 -35.59 + 256.1 C12H16O6+ 3 256.0941 22.88 + 257.1 C12H17O6+ 2 257.102 -7.64 + 258.1 C19H14O+ 3 258.1039 -15.17 + 259.1 C15H15O4+ 2 259.0965 13.56 + 260.09 C18H12O2+ 2 260.0832 26.22 + 261.09 C18H13O2+ 2 261.091 -3.85 + 261.12 C19H17O+ 3 261.1274 -28.31 + 262.09 C14H14O5+ 2 262.0836 24.52 + 263.08 C21H11+ 3 263.0855 -21.01 + 264.07 C13H12O6+ 3 264.0628 27.12 + 265.09 C17H13O3+ 2 265.0859 15.39 + 266.09 C17H14O3+ 2 266.0937 -14.08 + 267.1 C17H15O3+ 2 267.1016 -5.88 + 269.09 C20H13O+ 3 269.0961 -22.64 + 270.09 C16H14O4+ 2 270.0887 4.96 + 271.11 C20H15O+ 3 271.1117 -6.42 + 272.1 C16H16O4+ 1 272.1043 -15.84 + 272.11 C16H16O4+ 3 272.1043 20.91 + 273.09 C19H13O2+ 2 273.091 -3.68 + 273.11 C16H17O4+ 1 273.1121 -7.82 + 274.1 C19H14O2+ 2 274.0988 4.26 + 275.1 C19H15O2+ 2 275.1067 -24.19 + 276.09 C22H12+ 3 276.0934 -12.14 + 277.09 C18H13O3+ 2 277.0859 14.72 + 278.09 C18H14O3+ 2 278.0937 -13.47 + 279.1 C18H15O3+ 2 279.1016 -5.63 + 281.09 C21H13O+ 3 281.0961 -21.67 + 282.1 C21H14O+ 3 282.1039 -13.88 + 283.11 C21H15O+ 3 283.1117 -6.15 + 284.09 C20H12O2+ 2 284.0832 24 + 285.1 C20H13O2+ 2 285.091 31.55 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.1 C20H15O2+ 2 287.1067 -23.18 + 288.11 C20H16O2+ 2 288.1145 -15.55 + 289.12 C20H17O2+ 2 289.1223 -7.98 + 290.12 C16H18O5+ 2 290.1149 17.67 + 291.1 C19H15O3+ 3 291.1016 -5.4 + 293.11 C19H17O3+ 3 293.1172 -24.63 + 295.1 C18H15O4+ 3 295.0965 11.91 + 297.1 C21H13O2+ 2 297.091 30.27 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 2 300.1145 -14.93 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.11 C24H14+ 3 302.109 3.3 + 303.1 C20H15O3+ 3 303.1016 -5.18 + 304.11 C20H16O3+ 3 304.1094 1.99 + 305.11 C20H17O3+ 3 305.1172 -23.67 + 306.12 C20H18O3+ 3 306.125 -16.48 + 307.12 C16H19O6+ 3 307.1176 7.77 + 309.09 C22H13O2+ 2 309.091 -3.25 + 311.11 C22H15O2+ 3 311.1067 10.75 + 313.11 C18H17O5+ 2 313.1071 9.42 + 314.12 C18H18O5+ 2 314.1149 16.32 + 315.1 C21H15O3+ 3 315.1016 -4.98 + 316.11 C21H16O3+ 3 316.1094 1.91 + 317.12 C21H17O3+ 4 317.1172 8.76 + 318.12 C21H18O3+ 3 318.125 -15.86 + 319.1 C24H15O+ 3 319.1117 -36.79 + 319.13 C17H19O6+ 4 319.1176 38.81 + 320.12 C24H16O+ 3 320.1196 1.35 + 321.11 C20H17O4+ 3 321.1121 -6.65 + 322.12 C20H18O4+ 2 322.12 0.12 + 323.12 C20H19O4+ 2 323.1278 -24.09 + 327.1 C22H15O3+ 4 327.1016 -4.8 + 328.11 C22H16O3+ 3 328.1094 1.84 + 329.12 C22H17O3+ 4 329.1172 8.44 + 330.1 C25H14O+ 3 330.1039 -11.86 + 331.1 C21H15O4+ 3 331.0965 10.62 + 332.14 C22H20O3+ 3 332.1407 -2.1 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.12 C21H18O4+ 2 334.12 0.12 + 335.13 C21H19O4+ 3 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 337.13 C24H17O2+ 2 337.1223 22.82 + 345.11 C22H17O4+ 3 345.1121 -6.19 + 346.12 C22H18O4+ 2 346.12 0.11 + 347.12 C22H19O4+ 2 347.1278 -22.43 + 348.13 C22H20O4+ 3 348.1356 -16.12 + 349.11 C21H17O5+ 2 349.1071 8.45 + 350.11 C28H14+ 4 350.109 2.85 + 351.12 C21H19O5+ 4 351.1227 -7.69 + 352.12 C28H16+ 3 352.1247 -13.21 + 362.11 C22H18O5+ 3 362.1149 -13.46 + 363.12 C22H19O5+ 3 363.1227 -7.44 + 364.13 C22H20O5+ 3 364.1305 -1.44 + 365.13 C22H21O5+ 2 365.1384 -22.87 + 366.13 C25H18O3+ 3 366.125 13.53 + 393.15 C27H21O3+ 3 393.1485 3.76 + 411.16 C27H23O4+ 1 411.1591 2.22 + 412.16 C27H24O4+ 1 412.1669 -16.77 + 421.14 C28H21O4+ 2 421.1434 -8.16 + 427.15 C27H23O5+ 1 427.154 -9.36 + 439.15 C28H23O5+ 1 439.154 -9.11 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.16 C28H25O5+ 1 441.1697 -21.87 + 455.15 C28H23O6+ 1 455.1489 2.38 + 456.15 C28H24O6+ 1 456.1567 -14.78 + 457.16 C28H25O6+ 1 457.1646 -9.99 + 459.17 C27H25NO6+ 1 459.1676 5.14 +PK$NUM_PEAK: 230 +PK$PEAK: m/z int. rel.int. + 107.05 2 2 + 115.05 4 4 + 117.07 6 6 + 119.05 7 7 + 120.05 2 2 + 121.06 25 25 + 122.07 3 3 + 123.04 40 40 + 124.04 4 4 + 125.02 6 6 + 128.06 2 2 + 129.07 5 5 + 131.05 7 7 + 133.06 16 16 + 134.03 1 1 + 134.06 1 1 + 135.04 41 41 + 136.05 34 34 + 137.06 76 76 + 138.06 6 6 + 139.04 7 7 + 141.07 5 5 + 142.07 1 1 + 143.05 1 1 + 143.08 1 1 + 144.06 1 1 + 145.06 8 8 + 146.07 1 1 + 147.04 6 6 + 148.05 2 2 + 149.06 24 24 + 150.06 3 3 + 151.04 10 10 + 152.06 5 5 + 153.07 11 11 + 154.07 3 3 + 155.08 11 11 + 156.09 2 2 + 157.07 4 4 + 158.07 1 1 + 159.08 4 4 + 160.06 1 1 + 161.06 10 10 + 162.07 5 5 + 163.04 4 4 + 164.05 1 1 + 165.07 40 40 + 166.08 16 16 + 167.08 17 17 + 168.06 23 23 + 169.06 42 42 + 170.07 6 6 + 171.08 9 9 + 172.08 2 2 + 173.06 4 4 + 177.06 6 6 + 178.08 5 5 + 179.08 19 19 + 180.09 5 5 + 181.07 70 70 + 182.07 22 22 + 183.08 249 249 + 184.08 34 34 + 185.09 9 9 + 186.07 2 2 + 187.07 17 17 + 188.08 3 3 + 189.07 2 2 + 190.07 1 1 + 191.08 17 17 + 192.09 6 6 + 193.07 21 21 + 194.07 27 27 + 195.08 77 77 + 196.05 126 125 + 197.06 121 121 + 198.07 27 27 + 199.08 73 73 + 200.08 18 18 + 201.09 27 27 + 202.09 3 3 + 203.07 3 3 + 203.18 1 1 + 205.07 3 3 + 206.07 2 2 + 207.08 21 21 + 208.09 21 21 + 209.08 87 87 + 210.07 71 71 + 211.07 443 443 + 212.08 172 172 + 213.06 297 297 + 213.09 11 11 + 214.06 55 55 + 214.07 2 2 + 215.07 636 636 + 216.07 85 85 + 217.08 14 14 + 218.08 3 3 + 219.08 15 15 + 220.09 13 13 + 221.09 7 7 + 222.07 22 22 + 223.07 115 115 + 224.08 47 47 + 225.09 106 106 + 226.07 175 175 + 227.07 526 526 + 228.08 269 269 + 229.09 999 999 + 230.09 149 149 + 231.09 17 17 + 232.09 2 2 + 235.08 8 8 + 236.08 4 4 + 237.09 103 103 + 238.1 44 44 + 239.07 93 93 + 240.08 631 631 + 241.09 962 962 + 242.09 191 191 + 243.1 72 72 + 244.09 11 11 + 245.09 3 3 + 251.07 2 2 + 252.08 2 2 + 253.09 18 18 + 254.09 17 17 + 255.1 977 977 + 255.97 1 1 + 256.1 175 175 + 257.1 23 23 + 258.1 4 4 + 259.1 1 1 + 260.09 1 1 + 261.09 1 1 + 261.12 1 1 + 262.09 1 1 + 263.08 1 1 + 264.07 1 1 + 265.09 3 3 + 266.09 1 1 + 267.1 2 2 + 269.09 3 3 + 270.09 3 3 + 271.11 9 9 + 272.1 1 1 + 272.11 1 1 + 273.09 1 1 + 273.11 2 2 + 274.1 2 2 + 275.1 4 4 + 276.09 2 2 + 277.09 3 3 + 278.09 1 1 + 279.1 3 3 + 281.09 6 6 + 282.1 2 2 + 283.11 5 5 + 284.09 3 3 + 285.1 5 5 + 286.1 4 4 + 287.1 7 7 + 288.11 3 3 + 289.12 9 9 + 290.12 2 2 + 291.1 3 3 + 293.11 3 3 + 295.1 2 2 + 297.1 2 2 + 298.1 3 3 + 299.11 45 45 + 300.11 12 12 + 301.12 14 14 + 302.11 5 5 + 303.1 14 14 + 304.11 6 6 + 305.11 9 9 + 306.12 3 3 + 307.12 5 5 + 309.09 2 2 + 311.11 5 5 + 313.11 6 6 + 314.12 10 10 + 315.1 14 14 + 316.11 6 6 + 317.12 59 59 + 318.12 22 22 + 319.1 2 2 + 319.13 21 21 + 320.12 5 5 + 321.11 7 7 + 322.12 2 2 + 323.12 2 2 + 327.1 10 10 + 328.11 5 5 + 329.12 12 12 + 330.1 7 7 + 331.1 26 26 + 332.14 38 38 + 333.11 71 71 + 334.12 20 20 + 335.13 195 195 + 336.13 49 49 + 337.13 8 8 + 345.11 28 28 + 346.12 30 30 + 347.12 25 25 + 348.13 9 9 + 349.11 112 112 + 350.11 28 28 + 351.12 34 34 + 352.12 8 8 + 362.11 2 2 + 363.12 61 61 + 364.13 87 87 + 365.13 21 21 + 366.13 4 4 + 393.15 2 2 + 411.16 8 8 + 412.16 2 2 + 421.14 5 5 + 427.15 2 2 + 439.15 38 38 + 440.16 11 11 + 441.16 2 2 + 455.15 7 7 + 456.15 3 3 + 457.16 40 40 + 459.17 2 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010701.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010701.txt new file mode 100644 index 0000000..328d02a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010701.txt @@ -0,0 +1,452 @@ +ACCESSION: MSBNK-IPB_Halle-PB010701 +RECORD_TITLE: 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol 2; LC-ESI-QTOF; MS2; CE: 31.787345; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol 2 +CH$NAME: NJNMMLUSUMUVMX-UHFFFAOYSA-N +CH$NAME: 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O6 +CH$EXACT_MASS: 456.157 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5)O +CH$IUPAC: InChI=1S/C28H24O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,24,29-32H,7,10,14H2 +CH$LINK: PUBCHEM CID:5319273 +CH$LINK: INCHIKEY NJNMMLUSUMUVMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477609 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 31.787345 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 9.101 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 457.1646 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.1646 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-004l-0191000000-3c118e6af5db0438274e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.07 C8H9+ 2 105.0699 1.17 + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 2 119.0491 7.21 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.05 C7H8O2+ 1 124.0519 -15.16 + 125.03 C6H5O3+ 1 125.0233 53.43 + 128.06 C10H8+ 1 128.0621 -16.02 + 131.05 C9H7O+ 2 131.0491 6.55 + 133.03 C8H5O2+ 1 133.0284 11.98 + 133.06 C9H9O+ 1 133.0648 -36.01 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 138.06 C8H10O2+ 2 138.0675 -54.55 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 143.08 C11H11+ 1 143.0855 -38.63 + 144.05 C10H8O+ 2 144.057 -48.36 + 144.09 C11H12+ 1 144.0934 -23.26 + 145.07 C3H13O6+ 2 145.0707 -4.58 + 147.05 C9H7O2+ 1 147.0441 40.42 + 149.06 C9H9O2+ 1 149.0597 1.97 + 150.06 C9H10O2+ 2 150.0675 -50.18 + 151.04 C8H7O3+ 1 151.039 6.82 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 154.09 C5H14O5+ 2 154.0836 41.7 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.07 C4H13O6+ 2 157.0707 -4.23 + 159.07 C7H11O4+ 1 159.0652 30.27 + 161.06 C10H9O2+ 1 161.0597 1.83 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.08 C13H11+ 2 167.0855 -33.08 + 168.05 C12H8O+ 2 168.057 -41.45 + 169.07 C5H13O6+ 2 169.0707 -3.93 + 170.07 C12H10O+ 2 170.0726 -15.38 + 171.08 C12H11O+ 2 171.0804 -2.58 + 172.05 C11H8O2+ 1 172.0519 -10.93 + 173.11 C9H17O3+ 2 173.1172 -41.71 + 174.09 C8H14O4+ 1 174.0887 7.7 + 177.07 C14H9+ 2 177.0699 0.7 + 178.16 C9H22O3+ 1 178.1563 20.51 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.09 C14H12+ 2 180.0934 -18.61 + 181.06 C13H9O+ 3 181.0648 -26.46 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183 C7H3O6+ 2 182.9924 41.45 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.09 C13H13O+ 2 185.0961 -32.91 + 186.07 C12H10O2+ 1 186.0675 13.27 + 187.08 C12H11O2+ 1 187.0754 24.82 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 189.06 C11H9O3+ 2 189.0546 28.45 + 190.07 C11H10O3+ 2 190.0624 39.75 + 191.08 C15H11+ 3 191.0855 -28.92 + 193.06 C14H9O+ 3 193.0648 -24.82 + 194.07 C14H10O+ 2 194.0726 -13.48 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.06 C13H8O2+ 1 196.0519 41.41 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.09 C9H14O5+ 2 202.0836 31.79 + 203.08 C16H11+ 3 203.0855 -27.21 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.08 C11H12O4+ 2 208.073 33.59 + 209.07 C14H9O2+ 2 209.0597 49.24 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.06 C13H9O3+ 2 213.0546 25.25 + 214.06 C13H10O3+ 2 214.0624 -11.42 + 214.16 C12H22O3+ 2 214.1563 17.06 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C9H12O6+ 2 216.0628 33.14 + 217.08 C13H13O3+ 2 217.0859 -27.27 + 218.07 C16H10O+ 3 218.0726 -12 + 219.08 C16H11O+ 2 219.0804 -2.01 + 220.09 C16H12O+ 2 220.0883 7.88 + 221.08 C12H13O4+ 1 221.0808 -3.78 + 222.07 C15H10O2+ 1 222.0675 11.12 + 223.07 C15H11O2+ 2 223.0754 -24.01 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 225.98 C12H2O5+ 1 225.9897 -42.81 + 226.06 C14H10O3+ 2 226.0624 -10.82 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228 C19+ 2 227.9995 2.41 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 2 230.0937 -16.28 + 231.09 C10H15O6+ 3 231.0863 15.95 + 232.09 C17H12O+ 2 232.0883 7.47 + 235.07 C16H11O2+ 2 235.0754 -22.78 + 235.14 C14H19O3+ 3 235.1329 30.32 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.07 C15H11O3+ 1 239.0703 -1.13 + 240.08 C15H12O3+ 2 240.0781 7.93 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 2 242.0937 -15.47 + 243.09 C11H15O6+ 3 243.0863 15.16 + 244.1 C11H16O6+ 3 244.0941 24.01 + 245.1 C11H17O6+ 2 245.102 -8.02 + 248.07 C13H12O5+ 2 248.0679 8.37 + 251.07 C16H11O3+ 2 251.0703 -1.08 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.1 C16H14O3+ 3 254.0937 24.61 + 254.99 C13H3O6+ 1 254.9924 -9.47 + 255.1 C16H15O3+ 2 255.1016 -6.16 + 256.11 C16H16O3+ 2 256.1094 2.36 + 257.1 C12H17O6+ 2 257.102 -7.64 + 265.1 C21H13+ 3 265.1012 -4.44 + 266.15 C15H22O4+ 1 266.1513 -4.74 + 267.12 C14H19O5+ 2 267.1227 -10.11 + 270.08 C16H14O4+ 2 270.0887 -32.06 + 271.12 C13H19O6+ 3 271.1176 8.8 + 272.08 C19H12O2+ 2 272.0832 -11.69 + 273.08 C15H13O5+ 2 273.0757 15.56 + 274.08 C22H10+ 2 274.0777 8.39 + 276.1 C15H16O5+ 3 276.0992 2.81 + 277.09 C18H13O3+ 2 277.0859 14.72 + 281.11 C18H17O3+ 3 281.1172 -25.69 + 282.1 C21H14O+ 3 282.1039 -13.88 + 283.11 C21H15O+ 3 283.1117 -6.15 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.1 C20H15O2+ 2 287.1067 -23.18 + 289.11 C16H17O5+ 2 289.1071 10.2 + 290.12 C16H18O5+ 2 290.1149 17.67 + 291.1 C19H15O3+ 3 291.1016 -5.4 + 297.1 C21H13O2+ 2 297.091 30.27 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.09 C24H12+ 3 300.0934 -11.17 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.1 C20H14O3+ 3 302.0937 20.7 + 303.1 C20H15O3+ 3 303.1016 -5.18 + 304.11 C20H16O3+ 3 304.1094 1.99 + 305.01 C17H5O6+ 3 305.0081 6.35 + 305.1 C16H17O6+ 3 305.102 -6.44 + 306.11 C16H18O6+ 3 306.1098 0.69 + 307.11 C23H15O+ 3 307.1117 -5.67 + 308.1 C19H16O4+ 2 308.1043 -13.99 + 309.1 C22H13O2+ 2 309.091 29.1 + 310.09 C18H14O5+ 2 310.0836 20.72 + 311.11 C22H15O2+ 3 311.1067 10.75 + 313.11 C18H17O5+ 2 313.1071 9.42 + 314.13 C22H18O2+ 2 314.1301 -0.42 + 315.11 C25H15+ 3 315.1168 -21.66 + 316.11 C21H16O3+ 3 316.1094 1.91 + 317.12 C21H17O3+ 4 317.1172 8.76 + 318.11 C17H18O6+ 3 318.1098 0.66 + 319.13 C21H19O3+ 4 319.1329 -9 + 320.11 C20H16O4+ 3 320.1043 17.77 + 321.11 C20H17O4+ 3 321.1121 -6.65 + 322.11 C20H18O4+ 2 322.12 -30.92 + 323.13 C20H19O4+ 3 323.1278 6.85 + 327.1 C22H15O3+ 4 327.1016 -4.8 + 328.1 C18H16O6+ 3 328.0941 17.86 + 329.13 C26H17+ 3 329.1325 -7.53 + 330.09 C21H14O4+ 3 330.0887 4.06 + 331.09 C21H15O4+ 2 331.0965 -19.59 + 332.14 C22H20O3+ 3 332.1407 -2.1 + 333.12 C25H17O+ 3 333.1274 -22.19 + 334.12 C21H18O4+ 2 334.12 0.12 + 335.13 C21H19O4+ 3 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 337.14 C21H21O4+ 3 337.1434 -10.19 + 345.11 C22H17O4+ 3 345.1121 -6.19 + 346.12 C22H18O4+ 2 346.12 0.11 + 347.11 C25H15O2+ 3 347.1067 9.63 + 348.11 C25H16O2+ 2 348.1145 -12.87 + 349.11 C21H17O5+ 2 349.1071 8.45 + 350.11 C28H14+ 4 350.109 2.85 + 351.12 C21H19O5+ 4 351.1227 -7.69 + 352.13 C21H20O5+ 4 352.1305 -1.49 + 362.12 C22H18O5+ 2 362.1149 14.15 + 363.12 C22H19O5+ 3 363.1227 -7.44 + 364.13 C22H20O5+ 3 364.1305 -1.44 + 365.14 C22H21O5+ 2 365.1384 4.52 + 376.97 C26HO4+ 1 376.9869 -44.92 + 397.2 C27H25O3+ 1 397.1798 50.81 + 409.14 C27H21O4+ 1 409.1434 -8.4 + 411.16 C27H23O4+ 1 411.1591 2.22 + 412.17 C27H24O4+ 1 412.1669 7.5 + 421.15 C28H21O4+ 2 421.1434 15.59 + 422.14 C28H22O4+ 2 422.1513 -26.67 + 428.18 C27H24O5+ 1 428.1618 42.45 + 439.15 C28H23O5+ 1 439.154 -9.11 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.15 C27H21O6+ 2 441.1333 37.94 + 455.15 C28H23O6+ 1 455.1489 2.38 + 456.15 C28H24O6+ 1 456.1567 -14.78 + 457.16 C28H25O6+ 1 457.1646 -9.99 +PK$NUM_PEAK: 201 +PK$PEAK: m/z int. rel.int. + 105.07 3 3 + 117.07 15 15 + 119.05 4 4 + 121.06 21 21 + 122.07 5 5 + 123.04 61 61 + 124.05 6 6 + 125.03 3 3 + 128.06 4 4 + 131.05 9 9 + 133.03 11 11 + 133.06 14 14 + 135.04 43 43 + 136.05 31 31 + 137.06 87 87 + 138.06 8 8 + 139.04 9 9 + 141.07 9 9 + 143.08 3 3 + 144.05 3 3 + 144.09 3 3 + 145.07 8 8 + 147.05 5 5 + 149.06 27 27 + 150.06 3 3 + 151.04 10 10 + 152.06 7 7 + 153.07 23 23 + 154.09 3 3 + 155.08 3 3 + 157.07 7 7 + 159.07 4 4 + 161.06 8 8 + 165.07 57 57 + 166.08 18 18 + 167.08 14 14 + 168.05 19 19 + 169.07 41 41 + 170.07 8 8 + 171.08 12 12 + 172.05 3 3 + 173.11 3 3 + 174.09 3 3 + 177.07 4 4 + 178.16 3 3 + 179.08 9 9 + 180.09 3 3 + 181.06 92 92 + 182.07 26 26 + 183 3 3 + 183.08 251 251 + 184.08 46 46 + 185.09 10 10 + 186.07 3 3 + 187.08 17 17 + 188.08 5 5 + 189.06 6 6 + 190.07 3 3 + 191.08 10 10 + 193.06 17 17 + 194.07 19 19 + 195.08 85 85 + 196.06 104 104 + 197.06 138 138 + 198.07 32 32 + 199.08 78 78 + 200.08 23 23 + 201.09 21 21 + 202.09 9 9 + 203.08 7 7 + 207.08 17 17 + 208.08 15 15 + 209.07 129 129 + 210.07 66 66 + 211.08 461 461 + 212.08 169 169 + 213.06 275 275 + 214.06 48 48 + 214.16 3 3 + 215.07 606 606 + 216.07 80 80 + 217.08 11 11 + 218.07 6 6 + 219.08 22 22 + 220.09 10 10 + 221.08 9 9 + 222.07 23 23 + 223.07 101 101 + 224.08 51 51 + 225.09 105 105 + 225.98 3 3 + 226.06 231 231 + 227.07 573 573 + 228 4 4 + 228.08 280 280 + 229.09 999 999 + 230.09 161 161 + 231.09 19 19 + 232.09 3 3 + 235.07 10 10 + 235.14 3 3 + 236.08 9 9 + 237.09 94 94 + 238.1 45 45 + 239.07 116 116 + 240.08 630 630 + 241.09 889 889 + 242.09 198 198 + 243.09 65 65 + 244.1 12 12 + 245.1 6 6 + 248.07 4 4 + 251.07 3 3 + 253.09 26 26 + 254.1 18 18 + 254.99 4 4 + 255.1 902 902 + 256.11 152 152 + 257.1 12 12 + 265.1 3 3 + 266.15 3 3 + 267.12 3 3 + 270.08 6 6 + 271.12 13 13 + 272.08 3 3 + 273.08 7 7 + 274.08 4 4 + 276.1 3 3 + 277.09 6 6 + 281.11 7 7 + 282.1 9 9 + 283.11 3 3 + 286.1 5 5 + 287.1 7 7 + 289.11 4 4 + 290.12 3 3 + 291.1 7 7 + 297.1 4 4 + 298.1 4 4 + 299.11 31 31 + 300.09 10 10 + 301.12 19 19 + 302.1 6 6 + 303.1 12 12 + 304.11 6 6 + 305.01 3 3 + 305.1 5 5 + 306.11 9 9 + 307.11 7 7 + 308.1 5 5 + 309.1 4 4 + 310.09 3 3 + 311.11 7 7 + 313.11 6 6 + 314.13 9 9 + 315.11 15 15 + 316.11 6 6 + 317.12 61 61 + 318.11 15 15 + 319.13 18 18 + 320.11 8 8 + 321.11 9 9 + 322.11 3 3 + 323.13 5 5 + 327.1 8 8 + 328.1 6 6 + 329.13 6 6 + 330.09 9 9 + 331.09 27 27 + 332.14 41 41 + 333.12 65 65 + 334.12 12 12 + 335.13 141 141 + 336.13 45 45 + 337.14 7 7 + 345.11 23 23 + 346.12 35 35 + 347.11 17 17 + 348.11 8 8 + 349.11 102 102 + 350.11 26 26 + 351.12 28 28 + 352.13 9 9 + 362.12 3 3 + 363.12 37 37 + 364.13 68 68 + 365.14 28 28 + 376.97 3 3 + 397.2 4 4 + 409.14 3 3 + 411.16 8 8 + 412.17 3 3 + 421.15 4 4 + 422.14 4 4 + 428.18 4 4 + 439.15 25 25 + 440.16 7 7 + 441.15 3 3 + 455.15 29 29 + 456.15 6 6 + 457.16 38 38 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010801.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010801.txt new file mode 100644 index 0000000..ab39b51 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010801.txt @@ -0,0 +1,424 @@ +ACCESSION: MSBNK-IPB_Halle-PB010801 +RECORD_TITLE: Marchantin G 5; LC-ESI-QTOF; MS2; CE: 31.6361675; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Marchantin G 5 +CH$NAME: Marchantin G +CH$NAME: 4,5,17-trihydroxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaen-8-one +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H22O6 +CH$EXACT_MASS: 454.142 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5 +CH$IUPAC: InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2 +CH$LINK: PUBCHEM CID:5319275 +CH$LINK: INCHIKEY CUIZSIJMLPQKRE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477611 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 31.6361675 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 9.296 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 455.1489 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.1489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-02vm-0391000000-80ad0633246ea7db52b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 2 107.0491 8.02 + 115.05 C9H7+ 1 115.0542 -36.74 + 119.05 C8H7O+ 2 119.0491 7.21 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.04 C3H8O5+ 1 124.0366 27.21 + 125.03 C6H5O3+ 1 125.0233 53.43 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 131.05 C9H7O+ 2 131.0491 6.55 + 132.06 C2H12O6+ 2 132.0628 -21.5 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.02 C7H5O3+ 1 137.0233 -24.23 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 142.07 C7H10O3+ 2 142.0624 53.18 + 143.08 C11H11+ 1 143.0855 -38.63 + 145.06 C10H9O+ 1 145.0648 -33.03 + 147.04 C9H7O2+ 1 147.0441 -27.58 + 151.05 C12H7+ 1 151.0542 -27.98 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 154.08 C12H10+ 2 154.0777 14.92 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.07 C4H13O6+ 2 157.0707 -4.23 + 159.08 C11H11O+ 2 159.0804 -2.77 + 164.06 C13H8+ 2 164.0621 -12.51 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.09 C6H15O5+ 2 167.0914 -8.38 + 168.06 C5H12O6+ 2 168.0628 -16.9 + 169.06 C12H9O+ 1 169.0648 -28.34 + 170.07 C12H10O+ 2 170.0726 -15.38 + 171.08 C12H11O+ 2 171.0804 -2.58 + 172.09 C12H12O+ 2 172.0883 10.07 + 173.06 C11H9O2+ 1 173.0597 1.7 + 174.06 C11H10O2+ 2 174.0675 -43.26 + 176.06 C14H8+ 2 176.0621 -11.65 + 177.07 C14H9+ 2 177.0699 0.7 + 178.08 C14H10+ 2 178.0777 12.91 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.09 C14H12+ 2 180.0934 -18.61 + 181.07 C6H13O6+ 2 181.0707 -3.67 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.07 C9H12O4+ 1 184.073 -16.35 + 185.09 C13H13O+ 2 185.0961 -32.91 + 186.08 C9H14O4+ 1 186.0887 -46.54 + 186.1 C13H14O+ 2 186.1039 -21.04 + 187.08 C12H11O2+ 1 187.0754 24.82 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 189.07 C15H9+ 2 189.0699 0.65 + 190.06 C11H10O3+ 1 190.0624 -12.87 + 191.09 C8H15O5+ 2 191.0914 -7.33 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.07 C7H13O6+ 2 193.0707 -3.44 + 194.07 C14H10O+ 2 194.0726 -13.48 + 194.98 C7HNO6+ 1 194.9798 0.83 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.08 C10H12O4+ 2 196.073 35.65 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.07 C9H13O5+ 2 201.0757 -28.6 + 201.08 C9H13O5+ 2 201.0757 21.14 + 202.09 C9H14O5+ 2 202.0836 31.79 + 203.07 C12H11O3+ 1 203.0703 -1.33 + 205.06 C15H9O+ 3 205.0648 -23.36 + 206.07 C15H10O+ 2 206.0726 -12.7 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.09 C15H12O+ 2 208.0883 8.33 + 209.09 C15H13O+ 3 209.0961 -29.13 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.07 C13H10O3+ 2 214.0624 35.29 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C9H12O6+ 2 216.0628 33.14 + 217.08 C13H13O3+ 2 217.0859 -27.27 + 218.07 C16H10O+ 3 218.0726 -12 + 219.07 C12H11O4+ 2 219.0652 21.98 + 221.06 C15H9O2+ 1 221.0597 1.33 + 222.06 C15H10O2+ 2 222.0675 -33.91 + 222.08 C15H10O2+ 2 222.0675 56.15 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.08 C18H10+ 2 226.0777 10.17 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.08 C14H13O3+ 2 229.0859 -25.84 + 230.08 C10H14O6+ 3 230.0785 6.56 + 231.06 C13H11O4+ 1 231.0652 -22.44 + 231.07 C13H11O4+ 2 231.0652 20.84 + 233.09 C17H13O+ 3 233.0961 -26.13 + 234.07 C16H10O2+ 1 234.0675 10.55 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.05 C15H9O3+ 2 237.0546 -19.49 + 237.08 C12H13O5+ 2 237.0757 17.93 + 238.07 C15H10O3+ 3 238.0624 31.73 + 239.07 C15H11O3+ 1 239.0703 -1.13 + 239.96 C12O6+ 1 239.9689 -37.25 + 240.08 C15H12O3+ 2 240.0781 7.93 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 2 242.0937 -15.47 + 243.08 C18H11O+ 2 243.0804 -1.82 + 244.08 C18H12O+ 3 244.0883 -33.87 + 244.09 C18H12O+ 2 244.0883 7.1 + 245.09 C18H13O+ 3 245.0961 -24.85 + 246.1 C18H14O+ 3 246.1039 -15.91 + 247.08 C17H11O2+ 1 247.0754 18.8 + 249.09 C17H13O2+ 2 249.091 -4.04 + 253.09 C16H13O3+ 2 253.0859 16.12 + 255.07 C15H11O4+ 2 255.0652 18.88 + 256.07 C15H12O4+ 1 256.073 -11.76 + 257.09 C19H13O+ 3 257.0961 -23.69 + 259.11 C19H15O+ 3 259.1117 -6.72 + 261.09 C18H13O2+ 2 261.091 -3.85 + 263.1 C18H15O2+ 2 263.1067 -25.3 + 265.09 C17H13O3+ 2 265.0859 15.39 + 269.09 C20H13O+ 3 269.0961 -22.64 + 270.1 C20H14O+ 3 270.1039 -14.5 + 271.11 C20H15O+ 3 271.1117 -6.42 + 272.09 C19H12O2+ 2 272.0832 25.06 + 273.09 C19H13O2+ 2 273.091 -3.68 + 274.09 C15H14O5+ 2 274.0836 23.44 + 275.11 C19H15O2+ 1 275.1067 12.15 + 277.1 C15H17O5+ 3 277.1071 -25.44 + 277.12 C15H17O5+ 2 277.1071 46.73 + 284.12 C21H16O+ 3 284.1196 1.53 + 285.09 C20H13O2+ 2 285.091 -3.53 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.11 C20H16O2+ 2 288.1145 -15.55 + 289.12 C20H17O2+ 2 289.1223 -7.98 + 291.1 C19H15O3+ 3 291.1016 -5.4 + 292.1 C15H16O6+ 3 292.0941 20.06 + 293.11 C19H17O3+ 3 293.1172 -24.63 + 297.09 C21H13O2+ 2 297.091 -3.39 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.09 C24H12+ 3 300.0934 -11.17 + 301.1 C24H13+ 3 301.1012 -3.91 + 302.13 C21H18O2+ 2 302.1301 -0.43 + 303.11 C24H15+ 3 303.1168 -22.52 + 304.11 C20H16O3+ 3 304.1094 1.99 + 305.12 C20H17O3+ 3 305.1172 9.11 + 306.12 C20H18O3+ 3 306.125 -16.48 + 307.1 C19H15O4+ 3 307.0965 11.44 + 308.1 C19H16O4+ 2 308.1043 -13.99 + 315.1 C21H15O3+ 3 315.1016 -4.98 + 316.11 C21H16O3+ 3 316.1094 1.91 + 317.12 C21H17O3+ 4 317.1172 8.76 + 318.12 C21H18O3+ 3 318.125 -15.86 + 319.1 C20H15O4+ 3 319.0965 11.01 + 320.1 C20H16O4+ 2 320.1043 -13.47 + 321.11 C20H17O4+ 3 321.1121 -6.65 + 322.11 C20H18O4+ 2 322.12 -30.92 + 323.11 C23H15O2+ 3 323.1067 10.35 + 329.08 C21H13O4+ 2 329.0808 -2.54 + 330.1 C25H14O+ 3 330.1039 -11.86 + 331.1 C21H15O4+ 3 331.0965 10.62 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.12 C21H18O4+ 2 334.12 0.12 + 335.12 C21H19O4+ 2 335.1278 -23.23 + 336.11 C24H16O2+ 2 336.1145 -13.33 + 337.1 C27H13+ 3 337.1012 -3.49 + 343.09 C22H15O4+ 2 343.0965 -18.9 + 344.1 C22H16O4+ 3 344.1043 -12.53 + 347.1 C25H15O2+ 2 347.1067 -19.18 + 348.1 C21H16O5+ 3 348.0992 2.23 + 349.11 C21H17O5+ 2 349.1071 8.45 + 381.15 C26H21O3+ 2 381.1485 3.88 + 399.17 C26H23O4+ 1 399.1591 27.34 + 409.14 C27H21O4+ 1 409.1434 -8.4 + 410.15 C27H22O4+ 1 410.1513 -3.07 + 411.15 C27H23O4+ 1 411.1591 -22.1 + 427.16 C27H23O5+ 1 427.154 14.05 + 429.16 C26H23NO5+ 1 429.1571 6.82 + 437.14 C28H21O5+ 1 437.1384 3.77 + 438.14 C28H22O5+ 1 438.1462 -14.09 + 455.15 C28H23O6+ 1 455.1489 2.38 +PK$NUM_PEAK: 187 +PK$PEAK: m/z int. rel.int. + 107.05 1 1 + 115.05 2 2 + 119.05 4 4 + 120.05 7 7 + 121.06 9 9 + 123.04 67 67 + 124.04 5 5 + 125.03 3 3 + 128.06 3 3 + 129.07 2 2 + 131.05 9 9 + 132.06 2 2 + 135.04 8 8 + 136.05 2 2 + 137.02 10 10 + 139.04 3 3 + 141.07 13 13 + 142.07 3 3 + 143.08 2 2 + 145.06 3 3 + 147.04 9 9 + 151.05 2 2 + 152.06 9 9 + 153.07 12 12 + 154.08 3 3 + 155.08 5 5 + 157.07 7 7 + 159.08 8 8 + 164.06 1 1 + 165.07 32 32 + 166.08 22 22 + 167.09 57 57 + 168.06 7 7 + 169.06 117 117 + 170.07 19 19 + 171.08 25 25 + 172.09 4 4 + 173.06 7 7 + 174.06 1 1 + 176.06 2 2 + 177.07 17 17 + 178.08 13 13 + 179.08 60 60 + 180.09 26 26 + 181.07 51 51 + 182.07 27 27 + 183.08 57 57 + 184.07 7 7 + 185.09 31 31 + 186.08 5 5 + 186.1 2 2 + 187.08 65 65 + 188.08 9 9 + 189.07 2 2 + 190.06 1 1 + 191.09 4 4 + 192.09 12 12 + 193.07 11 11 + 194.07 34 34 + 194.98 1 1 + 195.08 176 176 + 196.08 48 48 + 197.06 320 320 + 198.07 136 136 + 199.08 257 257 + 200.08 41 41 + 201.07 2 2 + 201.08 3 3 + 202.09 1 1 + 203.07 2 2 + 205.06 4 4 + 206.07 2 2 + 207.08 45 45 + 208.09 31 31 + 209.09 44 44 + 210.07 162 162 + 211.08 395 395 + 212.08 100 100 + 213.09 387 387 + 214.07 70 70 + 215.07 999 999 + 216.07 136 136 + 217.08 14 14 + 218.07 2 2 + 219.07 2 2 + 221.06 5 5 + 222.06 3 3 + 222.08 1 1 + 223.08 114 114 + 224.08 44 44 + 225.09 284 284 + 226.08 58 58 + 227.07 290 290 + 228.08 76 76 + 229.08 135 135 + 230.08 20 20 + 231.06 1 1 + 231.07 3 3 + 233.09 1 1 + 234.07 4 4 + 235.08 60 60 + 236.08 11 11 + 237.05 1 1 + 237.08 2 2 + 238.07 1 1 + 239.07 25 25 + 239.96 1 1 + 240.08 13 13 + 241.09 756 756 + 242.09 135 135 + 243.08 17 17 + 244.08 2 2 + 244.09 1 1 + 245.09 3 3 + 246.1 2 2 + 247.08 3 3 + 249.09 3 3 + 253.09 15 15 + 255.07 33 33 + 256.07 6 6 + 257.09 4 4 + 259.11 5 5 + 261.09 2 2 + 263.1 2 2 + 265.09 3 3 + 269.09 9 9 + 270.1 2 2 + 271.11 3 3 + 272.09 2 2 + 273.09 8 8 + 274.09 4 4 + 275.11 4 4 + 277.1 2 2 + 277.12 2 2 + 284.12 3 3 + 285.09 6 6 + 286.1 4 4 + 287.11 24 24 + 288.11 10 10 + 289.12 4 4 + 291.1 11 11 + 292.1 4 4 + 293.11 2 2 + 297.09 6 6 + 298.1 4 4 + 299.11 12 12 + 300.09 5 5 + 301.1 14 14 + 302.13 41 41 + 303.11 39 39 + 304.11 21 21 + 305.12 43 43 + 306.12 12 12 + 307.1 7 7 + 308.1 3 3 + 315.1 29 29 + 316.11 23 23 + 317.12 32 32 + 318.12 18 18 + 319.1 67 67 + 320.1 29 29 + 321.11 31 31 + 322.11 6 6 + 323.11 2 2 + 329.08 3 3 + 330.1 2 2 + 331.1 4 4 + 333.11 86 86 + 334.12 110 110 + 335.12 24 24 + 336.11 9 9 + 337.1 2 2 + 343.09 1 1 + 344.1 2 2 + 347.1 9 9 + 348.1 5 5 + 349.11 4 4 + 381.15 6 6 + 399.17 2 2 + 409.14 33 33 + 410.15 9 9 + 411.15 2 2 + 427.16 54 54 + 429.16 2 2 + 437.14 10 10 + 438.14 2 2 + 455.15 26 26 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010901.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010901.txt new file mode 100644 index 0000000..fdef904 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB010901.txt @@ -0,0 +1,528 @@ +ACCESSION: MSBNK-IPB_Halle-PB010901 +RECORD_TITLE: Marchantin J; LC-ESI-QTOF; MS2; CE: 34.0381325; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Marchantin J +CH$NAME: OTBAZAYHHTYKFG-UHFFFAOYSA-N +CH$NAME: 8-methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C29H26O7 +CH$EXACT_MASS: 486.168 +CH$SMILES: COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=C(C(=CC1=C5)O)O)C=CC(=C3O)O +CH$IUPAC: InChI=1S/C29H26O7/c1-34-25-14-18-3-2-4-22(13-18)36-29-19(9-12-23(30)28(29)33)8-5-17-6-10-21(11-7-17)35-26-16-20(25)15-24(31)27(26)32/h2-4,6-7,9-13,15-16,25,30-33H,5,8,14H2,1H3 +CH$LINK: PUBCHEM CID:5319277 +CH$LINK: INCHIKEY OTBAZAYHHTYKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477613 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 34.0381325 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 9.382 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 487.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 487.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-05i0-0190000000-de67ea561aea33355ac1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 2 119.0491 7.21 + 121.07 CH13O6+ 2 121.0707 -5.49 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 131.05 C9H7O+ 2 131.0491 6.55 + 133.03 C8H5O2+ 2 133.0284 11.98 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 2 136.0519 -13.82 + 137.06 C8H9O2+ 2 137.0597 2.15 + 139.04 C7H7O3+ 1 139.039 7.4 + 140.04 C7H8O3+ 1 140.0468 -48.52 + 141.06 C7H9O3+ 1 141.0546 38.14 + 142.08 C11H10+ 2 142.0777 16.18 + 143.09 C4H15O5+ 2 143.0914 -9.78 + 144.06 C3H12O6+ 2 144.0628 -19.71 + 145.07 C3H13O6+ 2 145.0707 -4.58 + 146.07 C10H10O+ 2 146.0726 -17.91 + 147.04 C9H7O2+ 1 147.0441 -27.58 + 149.06 C9H9O2+ 2 149.0597 1.97 + 151.04 C8H7O3+ 1 151.039 6.82 + 152.05 C8H8O3+ 1 152.0468 21.08 + 153.06 C8H9O3+ 1 153.0546 35.15 + 154.06 C8H10O3+ 1 154.0624 -15.87 + 155.04 C7H7O4+ 2 155.0339 39.44 + 155.09 C5H15O5+ 2 155.0914 -9.03 + 157.06 C11H9O+ 1 157.0648 -30.51 + 158.07 C11H10O+ 2 158.0726 -16.55 + 159.08 C11H11O+ 2 159.0804 -2.77 + 161.06 C10H9O2+ 2 161.0597 1.83 + 163.04 C9H7O3+ 1 163.039 6.31 + 165.06 C9H9O3+ 2 165.0546 32.59 + 166.07 C9H10O3+ 2 166.0624 45.49 + 167.08 C13H11+ 2 167.0855 -33.08 + 168.06 C5H12O6+ 2 168.0628 -16.9 + 169.06 C12H9O+ 1 169.0648 -28.34 + 170.07 C12H10O+ 2 170.0726 -15.38 + 171.08 C12H11O+ 2 171.0804 -2.58 + 172.09 C12H12O+ 2 172.0883 10.07 + 173.06 C11H9O2+ 2 173.0597 1.7 + 175.04 C10H7O3+ 1 175.039 5.88 + 175.08 C4H15O7+ 2 175.0812 -7.02 + 175.14 C9H19O3+ 2 175.1329 40.71 + 177.08 C7H13O5+ 1 177.0757 24 + 178.08 C14H10+ 2 178.0777 12.91 + 179.09 C7H15O5+ 2 179.0914 -7.82 + 181.07 C6H13O6+ 2 181.0707 -3.67 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.1 C6H17O6+ 2 185.102 -10.61 + 186.06 C12H10O2+ 2 186.0675 -40.47 + 187.08 C5H15O7+ 2 187.0812 -6.57 + 187.16 C7H23O5+ 2 187.154 32.06 + 188.09 C5H16O7+ 2 188.0891 5.03 + 193.07 C7H13O6+ 2 193.0707 -3.44 + 194.08 C7H14O6+ 2 194.0785 7.78 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.05 C13H8O2+ 2 196.0519 -9.59 + 197.06 C13H9O2+ 2 197.0597 1.49 + 198.07 C13H10O2+ 2 198.0675 12.47 + 199.08 C6H15O7+ 2 199.0812 -6.17 + 200.08 C13H12O2+ 2 200.0832 -15.9 + 201.09 C13H13O2+ 2 201.091 -5 + 201.16 C15H21+ 3 201.1638 -18.78 + 202.09 C9H14O5+ 2 202.0836 31.79 + 204.09 C16H12+ 3 204.0934 -16.42 + 205.08 C12H13O3+ 2 205.0859 -28.87 + 206.07 C15H10O+ 2 206.0726 -12.7 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.08 C11H12O4+ 2 208.073 33.59 + 209.07 C7H13O7+ 3 209.0656 21.15 + 210.07 C14H10O2+ 2 210.0675 11.75 + 211.08 C7H15O7+ 2 211.0812 -5.82 + 212.08 C14H12O2+ 3 212.0832 -15 + 213.08 C10H13O5+ 2 213.0757 19.95 + 214.07 C13H10O3+ 2 214.0624 35.29 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C9H12O6+ 2 216.0628 33.14 + 217.08 C13H13O3+ 2 217.0859 -27.27 + 219.08 C16H11O+ 2 219.0804 -2.01 + 220.08 C12H12O4+ 2 220.073 31.76 + 221.06 C15H9O2+ 2 221.0597 1.33 + 221.08 C12H13O4+ 1 221.0808 -3.78 + 222.07 C15H10O2+ 2 222.0675 11.12 + 223.08 C8H15O7+ 2 223.0812 -5.51 + 224.08 C15H12O2+ 3 224.0832 -14.2 + 225.09 C15H13O2+ 2 225.091 -4.47 + 226.07 C14H10O3+ 2 226.0624 33.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 2 230.0937 -16.28 + 231.09 C10H15O6+ 3 231.0863 15.95 + 232.1 C10H16O6+ 3 232.0941 25.25 + 235.08 C9H15O7+ 2 235.0812 -5.23 + 235.17 C15H23O2+ 2 235.1693 3.16 + 236.08 C16H12O2+ 3 236.0832 -13.47 + 237.09 C16H13O2+ 2 237.091 -4.24 + 238.09 C12H14O5+ 2 238.0836 26.99 + 239.08 C19H11+ 3 239.0855 -23.12 + 240.08 C15H12O3+ 2 240.0781 7.93 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.08 C11H14O6+ 3 242.0785 6.24 + 243.07 C14H11O4+ 2 243.0652 19.81 + 244.08 C14H12O4+ 3 244.073 28.64 + 245.08 C14H13O4+ 2 245.0808 -3.41 + 246.09 C14H14O4+ 2 246.0887 5.44 + 249.09 C17H13O2+ 3 249.091 -4.04 + 251.07 C16H11O3+ 2 251.0703 -1.08 + 252.08 C16H12O3+ 2 252.0781 7.55 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.09 C16H14O3+ 2 254.0937 -14.74 + 255.1 C16H15O3+ 2 255.1016 -6.16 + 256.08 C15H12O4+ 3 256.073 27.3 + 256.96 C12HO7+ 1 256.9717 -45.45 + 257.08 C15H13O4+ 2 257.0808 -3.25 + 258.09 C15H14O4+ 2 258.0887 5.19 + 259.1 C15H15O4+ 2 259.0965 13.56 + 260.1 C15H16O4+ 2 260.1043 -16.57 + 263.09 C14H15O5+ 2 263.0914 -5.32 + 265.09 C17H13O3+ 2 265.0859 15.39 + 266.1 C17H14O3+ 3 266.0937 23.5 + 267.1 C17H15O3+ 2 267.1016 -5.88 + 268.1 C13H16O6+ 3 268.0941 21.86 + 269.08 C16H13O4+ 3 269.0808 -3.1 + 270.09 C16H14O4+ 2 270.0887 4.96 + 271.1 C16H15O4+ 2 271.0965 12.96 + 272.1 C16H16O4+ 2 272.1043 -15.84 + 273.11 C16H17O4+ 2 273.1121 -7.82 + 274.11 C12H18O7+ 3 274.1047 19.32 + 275.16 C17H23O3+ 2 275.1642 -15.16 + 276.08 C18H12O3+ 2 276.0781 6.9 + 277.18 C17H25O3+ 3 277.1798 0.65 + 278.18 C13H26O6+ 3 278.1724 27.36 + 279.1 C18H15O3+ 2 279.1016 -5.63 + 283.1 C17H15O4+ 2 283.0965 12.41 + 284.1 C17H16O4+ 3 284.1043 -15.17 + 285.11 C17H17O4+ 2 285.1121 -7.49 + 286.12 C17H18O4+ 3 286.12 0.14 + 287.11 C13H19O7+ 2 287.1125 -8.81 + 289.12 C20H17O2+ 3 289.1223 -7.98 + 291.12 C16H19O5+ 2 291.1227 -9.27 + 292.1 C15H16O6+ 3 292.0941 20.06 + 293.12 C19H17O3+ 2 293.1172 9.48 + 295.09 C18H15O4+ 3 295.0965 -21.98 + 297.1 C14H17O7+ 3 297.0969 10.5 + 298.09 C17H14O5+ 3 298.0836 21.55 + 299.1 C21H15O2+ 3 299.1067 -22.25 + 300.08 C20H12O3+ 3 300.0781 6.35 + 301.12 C21H17O2+ 3 301.1223 -7.66 + 302.1 C20H14O3+ 3 302.0937 20.7 + 303.11 C24H15+ 3 303.1168 -22.52 + 304.11 C20H16O3+ 3 304.1094 1.99 + 305.13 C24H17+ 3 305.1325 -8.12 + 306.08 C15H14O7+ 3 306.0734 21.55 + 308.12 C23H16O+ 3 308.1196 1.41 + 311.11 C15H19O7+ 4 311.1125 -8.13 + 312.11 C22H16O2+ 3 312.1145 -14.36 + 314.1 C21H14O3+ 3 314.0937 19.91 + 315.11 C25H15+ 3 315.1168 -21.66 + 316.11 C21H16O3+ 3 316.1094 1.91 + 317.11 C21H17O3+ 3 317.1172 -22.77 + 318.1 C24H14O+ 3 318.1039 -12.31 + 319.13 C21H19O3+ 4 319.1329 -9 + 320.1 C20H16O4+ 3 320.1043 -13.47 + 321.11 C20H17O4+ 4 321.1121 -6.65 + 323.14 C24H19O+ 3 323.143 -9.41 + 324.12 C16H20O7+ 3 324.1204 -1.09 + 327.13 C19H19O5+ 3 327.1227 22.32 + 328.11 C22H16O3+ 3 328.1094 1.84 + 329.1 C18H17O6+ 4 329.102 -5.97 + 330.12 C22H18O3+ 3 330.125 -15.28 + 331.11 C25H15O+ 3 331.1117 -5.26 + 332.11 C21H16O4+ 3 332.1043 17.13 + 333.11 C21H17O4+ 4 333.1121 -6.41 + 334.11 C17H18O7+ 3 334.1047 15.85 + 335.13 C21H19O4+ 4 335.1278 6.61 + 336.13 C21H20O4+ 3 336.1356 -16.69 + 337.13 C17H21O7+ 3 337.1282 5.4 + 342.09 C22H14O4+ 4 342.0887 3.92 + 345.12 C26H17O+ 3 345.1274 -21.42 + 347.13 C22H19O4+ 4 347.1278 6.38 + 348.12 C18H20O7+ 4 348.1204 -1.02 + 349.11 C21H17O5+ 3 349.1071 8.45 + 350.12 C21H18O5+ 3 350.1149 14.64 + 358.11 C19H18O7+ 3 358.1047 14.79 + 359.1 C26H15O2+ 3 359.1067 -18.54 + 360.1 C22H16O5+ 4 360.0992 2.15 + 361.11 C22H17O5+ 3 361.1071 8.17 + 362.11 C29H14+ 4 362.109 2.76 + 363.12 C22H19O5+ 4 363.1227 -7.44 + 364.12 C29H16+ 3 364.1247 -12.78 + 365.13 C29H17+ 3 365.1325 -6.78 + 373.14 C24H21O4+ 4 373.1434 -9.21 + 375.12 C23H19O5+ 3 375.1227 -7.2 + 376.11 C26H16O3+ 4 376.1094 1.61 + 376.13 C23H20O5+ 4 376.1305 -1.4 + 377.12 C26H17O3+ 3 377.1172 7.37 + 378.11 C22H18O6+ 4 378.1098 0.56 + 379.12 C22H19O6+ 3 379.1176 6.29 + 380.13 C22H20O6+ 3 380.1254 12 + 381.13 C29H17O+ 4 381.1274 6.84 + 382.14 C22H22O6+ 4 382.1411 -2.85 + 385.14 C25H21O4+ 4 385.1434 -8.92 + 391.13 C27H19O3+ 2 391.1329 -7.34 + 393.14 C23H21O6+ 2 393.1333 17.13 + 394.14 C23H22O6+ 3 394.1411 -2.77 + 395.15 C23H23O6+ 3 395.1489 2.75 + 397.14 C26H21O4+ 3 397.1434 -8.65 + 398.15 C26H22O4+ 4 398.1513 -3.17 + 403.13 C28H19O3+ 3 403.1329 -7.12 + 409.14 C27H21O4+ 2 409.1434 -8.4 + 409.15 C27H21O4+ 3 409.1434 16.04 + 410.13 C23H22O7+ 3 410.136 -14.64 + 419.17 C29H23O3+ 3 419.1642 13.91 + 423.15 C24H23O7+ 2 423.1438 14.58 + 425.14 C27H21O5+ 2 425.1384 3.88 + 426.15 C27H22O5+ 2 426.1462 8.98 + 427.16 C27H23O5+ 2 427.154 14.05 + 435.13 C28H19O5+ 2 435.1227 16.78 + 437.16 C25H25O7+ 3 437.1595 1.19 + 439.16 C28H23O5+ 2 439.154 13.66 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.18 C28H25O5+ 1 441.1697 23.46 + 451.16 C29H23O5+ 2 451.154 13.3 + 452.15 C29H24O5+ 2 452.1618 -26.15 + 453.13 C28H21O6+ 1 453.1333 -7.2 + 454.14 C28H22O6+ 1 454.1411 -2.4 + 455.15 C28H23O6+ 1 455.1489 2.38 + 456.16 C28H24O6+ 1 456.1567 7.15 + 457.14 C27H21O7+ 2 457.1282 25.86 + 469.16 C29H25O6+ 1 469.1646 -9.73 + 470.17 C29H26O6+ 1 470.1724 -5.08 + 472.16 C28H24O7+ 1 472.1517 17.68 + 485.16 C29H25O7+ 1 485.1595 1.07 + 486.16 C29H26O7+ 1 486.1673 -15.02 + 487.17 C29H27O7+ 1 487.1751 -10.53 +PK$NUM_PEAK: 239 +PK$PEAK: m/z int. rel.int. + 117.07 3 3 + 119.05 5 5 + 121.07 16 16 + 123.04 18 18 + 128.06 3 3 + 129.07 4 4 + 131.05 7 7 + 133.03 3 3 + 135.04 28 28 + 136.05 27 27 + 137.06 29 29 + 139.04 51 51 + 140.04 12 12 + 141.06 8 8 + 142.08 2 2 + 143.09 5 5 + 144.06 3 3 + 145.07 4 4 + 146.07 2 2 + 147.04 5 5 + 149.06 10 10 + 151.04 9 9 + 152.05 6 6 + 153.06 62 62 + 154.06 8 8 + 155.04 15 15 + 155.09 12 12 + 157.06 6 6 + 158.07 4 4 + 159.08 4 4 + 161.06 6 6 + 163.04 5 5 + 165.06 33 33 + 166.07 26 26 + 167.08 22 22 + 168.06 11 11 + 169.06 38 38 + 170.07 9 9 + 171.08 12 12 + 172.09 6 6 + 173.06 5 5 + 175.04 2 2 + 175.08 4 4 + 175.14 2 2 + 177.08 2 2 + 178.08 7 7 + 179.09 20 20 + 181.07 56 56 + 182.07 22 22 + 183.08 110 110 + 184.08 21 21 + 185.1 13 13 + 186.06 7 7 + 187.08 14 14 + 187.16 2 2 + 188.09 2 2 + 193.07 13 13 + 194.08 11 11 + 195.08 42 42 + 196.05 50 50 + 197.06 105 105 + 198.07 42 42 + 199.08 62 62 + 200.08 15 15 + 201.09 16 16 + 201.16 3 3 + 202.09 4 4 + 204.09 2 2 + 205.08 4 4 + 206.07 5 5 + 207.08 20 20 + 208.08 10 10 + 209.07 42 42 + 210.07 33 33 + 211.08 202 202 + 212.08 79 79 + 213.08 119 119 + 214.07 26 26 + 215.07 613 613 + 216.07 83 83 + 217.08 24 24 + 219.08 3 3 + 220.08 3 3 + 221.06 5 5 + 221.08 3 3 + 222.07 5 5 + 223.08 57 57 + 224.08 78 78 + 225.09 99 99 + 226.07 86 86 + 227.07 227 227 + 228.08 91 91 + 229.09 644 644 + 230.09 119 119 + 231.09 22 22 + 232.1 3 3 + 235.08 16 16 + 235.17 5 5 + 236.08 17 17 + 237.09 27 27 + 238.09 14 14 + 239.08 111 111 + 240.08 251 251 + 241.09 357 357 + 242.08 121 121 + 243.07 160 160 + 244.08 43 43 + 245.08 46 46 + 246.09 14 14 + 249.09 4 4 + 251.07 7 7 + 252.08 25 25 + 253.09 62 62 + 254.09 138 138 + 255.1 222 222 + 256.08 518 518 + 256.96 3 3 + 257.08 220 220 + 258.09 64 64 + 259.1 122 122 + 260.1 18 18 + 263.09 3 3 + 265.09 8 8 + 266.1 5 5 + 267.1 49 49 + 268.1 13 13 + 269.08 118 118 + 270.09 999 999 + 271.1 329 329 + 272.1 54 54 + 273.11 22 22 + 274.11 5 5 + 275.16 11 11 + 276.08 3 3 + 277.18 26 26 + 278.18 4 4 + 279.1 6 6 + 283.1 12 12 + 284.1 4 4 + 285.11 452 452 + 286.12 86 86 + 287.11 16 16 + 289.12 4 4 + 291.12 2 2 + 292.1 3 3 + 293.12 5 5 + 295.09 6 6 + 297.1 6 6 + 298.09 4 4 + 299.1 14 14 + 300.08 2 2 + 301.12 5 5 + 302.1 8 8 + 303.11 6 6 + 304.11 6 6 + 305.13 5 5 + 306.08 2 2 + 308.12 2 2 + 311.11 7 7 + 312.11 5 5 + 314.1 7 7 + 315.11 11 11 + 316.11 8 8 + 317.11 25 25 + 318.1 7 7 + 319.13 4 4 + 320.1 7 7 + 321.11 7 7 + 323.14 2 2 + 324.12 2 2 + 327.13 2 2 + 328.11 3 3 + 329.1 7 7 + 330.12 6 6 + 331.11 5 5 + 332.11 7 7 + 333.11 33 33 + 334.11 15 15 + 335.13 162 162 + 336.13 47 47 + 337.13 4 4 + 342.09 3 3 + 345.12 10 10 + 347.13 19 19 + 348.12 10 10 + 349.11 18 18 + 350.12 4 4 + 358.11 4 4 + 359.1 4 4 + 360.1 11 11 + 361.11 62 62 + 362.11 25 25 + 363.12 31 31 + 364.12 5 5 + 365.13 5 5 + 373.14 2 2 + 375.12 9 9 + 376.11 3 3 + 376.13 6 6 + 377.12 10 10 + 378.11 5 5 + 379.12 85 85 + 380.13 18 18 + 381.13 25 25 + 382.14 4 4 + 385.14 3 3 + 391.13 3 3 + 393.14 11 11 + 394.14 9 9 + 395.15 2 2 + 397.14 6 6 + 398.15 2 2 + 403.13 2 2 + 409.14 5 5 + 409.15 3 3 + 410.13 2 2 + 419.17 2 2 + 423.15 3 3 + 425.14 9 9 + 426.15 2 2 + 427.16 5 5 + 435.13 3 3 + 437.16 7 7 + 439.16 6 6 + 440.16 3 3 + 441.18 7 7 + 451.16 9 9 + 452.15 5 5 + 453.13 6 6 + 454.14 8 8 + 455.15 6 6 + 456.16 3 3 + 457.14 3 3 + 469.16 60 60 + 470.17 21 21 + 472.16 13 13 + 485.16 29 29 + 486.16 18 18 + 487.17 26 26 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011001.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011001.txt new file mode 100644 index 0000000..8639da0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011001.txt @@ -0,0 +1,499 @@ +ACCESSION: MSBNK-IPB_Halle-PB011001 +RECORD_TITLE: Paleatin A; LC-ESI-QTOF; MS2; CE: 32.9896925; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Paleatin A +CH$NAME: 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]-3-methoxybenzene-1,2-diol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C29H28O6 +CH$EXACT_MASS: 472.189 +CH$SMILES: COC1=CC(=CC(=C1O)O)CCC2=CC(=CC=C2)OC3=C(C=CC=C3O)CCC4=CC=C(C=C4)O +CH$IUPAC: InChI=1S/C29H28O6/c1-34-27-18-21(17-26(32)28(27)33)9-8-20-4-2-6-24(16-20)35-29-22(5-3-7-25(29)31)13-10-19-11-14-23(30)15-12-19/h2-7,11-12,14-18,30-33H,8-10,13H2,1H3 +CH$LINK: PUBCHEM CID:10027781 +CH$LINK: INCHIKEY UPLFZIGBQDCELE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8203352 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 32.9896925 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 9.534 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 473.1959 +MS$FOCUSED_ION: PRECURSOR_M/Z 473.1959 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-02p0-0690000000-68c2534e5be345ee9664 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.05 C8H7+ 1 103.0542 -41.01 + 107.05 C7H7O+ 2 107.0491 8.02 + 115.05 C9H7+ 1 115.0542 -36.74 + 117.07 C9H9+ 2 117.0699 1.05 + 118.08 C9H10+ 2 118.0777 19.46 + 119.05 C8H7O+ 2 119.0491 7.21 + 120.06 CH12O6+ 2 120.0628 -23.65 + 120.99 C6HO3+ 1 120.992 -16.7 + 121.06 C8H9O+ 1 121.0648 -39.58 + 121.19 C8H25+ 1 121.1951 -41.89 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.05 C7H7O2+ 1 123.0441 48.31 + 124.05 C7H8O2+ 1 124.0519 -15.16 + 125.03 C6H5O3+ 1 125.0233 53.43 + 125.06 C7H9O2+ 1 125.0597 2.35 + 127.05 C10H7+ 1 127.0542 -33.27 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 130.07 C6H10O3+ 2 130.0624 58.08 + 131.05 C9H7O+ 2 131.0491 6.55 + 132.05 C9H8O+ 1 132.057 -52.75 + 133.06 C9H9O+ 1 133.0648 -36.01 + 134.06 C5H10O4+ 1 134.0574 19.69 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 138.03 C7H6O3+ 1 138.0311 -8.3 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 142.08 C11H10+ 2 142.0777 16.18 + 143.09 C4H15O5+ 2 143.0914 -9.78 + 144.09 C11H12+ 1 144.0934 -23.26 + 145.06 C10H9O+ 1 145.0648 -33.03 + 146.07 C10H10O+ 2 146.0726 -17.91 + 147.08 C10H11O+ 2 147.0804 -3 + 148.08 C6H12O4+ 2 148.073 47.2 + 149.06 C9H9O2+ 1 149.0597 1.97 + 150.06 C9H10O2+ 2 150.0675 -50.18 + 151.07 C9H11O2+ 1 151.0754 -35.45 + 152.05 C8H8O3+ 1 152.0468 21.08 + 153.05 C8H9O3+ 1 153.0546 -30.19 + 154.06 C8H10O3+ 1 154.0624 -15.87 + 155.07 C8H11O3+ 1 155.0703 -1.75 + 156.08 C8H12O3+ 1 156.0781 12.2 + 156.09 C12H12+ 2 156.0934 -21.47 + 157.07 C4H13O6+ 2 157.0707 -4.23 + 158.07 C11H10O+ 2 158.0726 -16.55 + 159.08 C11H11O+ 2 159.0804 -2.77 + 161.06 C10H9O2+ 1 161.0597 1.83 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.07 C9H11O3+ 1 167.0703 -1.62 + 168.07 C5H12O6+ 2 168.0628 42.61 + 169.07 C5H13O6+ 2 169.0707 -3.93 + 170.07 C12H10O+ 2 170.0726 -15.38 + 171.08 C12H11O+ 2 171.0804 -2.58 + 172.09 C12H12O+ 2 172.0883 10.07 + 173.06 C11H9O2+ 1 173.0597 1.7 + 175.08 C11H11O2+ 1 175.0754 26.53 + 176.06 C14H8+ 2 176.0621 -11.65 + 177.07 C14H9+ 2 177.0699 0.7 + 178.08 C14H10+ 2 178.0777 12.91 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.07 C6H12O6+ 2 180.0628 39.77 + 181.07 C6H13O6+ 2 181.0707 -3.67 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.1 C6H17O6+ 2 185.102 -10.61 + 186.1 C13H14O+ 2 186.1039 -21.04 + 187.08 C12H11O2+ 1 187.0754 24.82 + 191.08 C15H11+ 3 191.0855 -28.92 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.1 C15H13+ 2 193.1012 -6.09 + 194.08 C7H14O6+ 2 194.0785 7.78 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.06 C13H8O2+ 1 196.0519 41.41 + 196.08 C10H12O4+ 2 196.073 35.65 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.08 C16H10+ 2 202.0777 11.37 + 203.08 C16H11+ 3 203.0855 -27.21 + 204.09 C16H12+ 3 204.0934 -16.42 + 205.07 C8H13O6+ 2 205.0707 -3.24 + 206.08 C8H14O6+ 2 206.0785 7.33 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.09 C15H12O+ 2 208.0883 8.33 + 209.06 C14H9O2+ 1 209.0597 1.41 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.09 C10H14O5+ 2 214.0836 30.01 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.08 C13H12O3+ 1 216.0781 8.81 + 217.08 C13H13O3+ 2 217.0859 -27.27 + 219.08 C16H11O+ 2 219.0804 -2.01 + 220.09 C16H12O+ 2 220.0883 7.88 + 221.1 C9H17O6+ 2 221.102 -8.89 + 222.1 C16H14O+ 3 222.1039 -17.63 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.09 C11H14O5+ 2 226.0836 28.42 + 227.08 C18H11+ 3 227.0855 -24.34 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 2 230.0937 -16.28 + 231.1 C14H15O3+ 2 231.1016 -6.8 + 232.1 C10H16O6+ 3 232.0941 25.25 + 233.09 C17H13O+ 3 233.0961 -26.13 + 233.2 C9H29O6+ 3 233.1959 17.73 + 234.06 C16H10O2+ 2 234.0675 -32.17 + 235.07 C16H11O2+ 2 235.0754 -22.78 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 236.22 C16H28O+ 1 236.2135 27.66 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238 C17H2O2+ 2 238.0049 -20.72 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.11 C16H16O2+ 2 240.1145 -18.66 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 2 242.0937 -15.47 + 243.07 C18H11O+ 2 243.0804 -42.95 + 243.09 C18H11O+ 3 243.0804 39.32 + 244.08 C14H12O4+ 3 244.073 28.64 + 245.08 C14H13O4+ 1 245.0808 -3.41 + 245.11 C15H17O3+ 3 245.1172 -29.46 + 247.08 C17H11O2+ 1 247.0754 18.8 + 249.09 C17H13O2+ 2 249.091 -4.04 + 251.11 C17H15O2+ 1 251.1067 13.32 + 252.11 C17H16O2+ 2 252.1145 -17.77 + 253.11 C13H17O5+ 2 253.1071 11.65 + 254.1 C16H14O3+ 3 254.0937 24.61 + 255.1 C16H15O3+ 2 255.1016 -6.16 + 256.11 C16H16O3+ 2 256.1094 2.36 + 257.08 C15H13O4+ 1 257.0808 -3.25 + 258.09 C15H14O4+ 2 258.0887 5.19 + 259.09 C15H15O4+ 2 259.0965 -25.03 + 260.1 C15H16O4+ 1 260.1043 -16.57 + 261.1 C18H13O2+ 2 261.091 34.45 + 262.1 C18H14O2+ 1 262.0988 4.46 + 263.11 C18H15O2+ 1 263.1067 12.71 + 265.11 C14H17O5+ 2 265.1071 11.13 + 267.1 C17H15O3+ 2 267.1016 -5.88 + 268.09 C20H12O+ 2 268.0883 6.47 + 269.09 C20H13O+ 3 269.0961 -22.64 + 269.11 C13H17O6+ 3 269.102 29.86 + 270.13 C17H18O3+ 3 270.125 18.34 + 271.1 C16H15O4+ 2 271.0965 12.96 + 272.1 C16H16O4+ 1 272.1043 -15.84 + 273.11 C16H17O4+ 1 273.1121 -7.82 + 274.1 C19H14O2+ 2 274.0988 4.26 + 274.12 C16H18O4+ 2 274.12 0.14 + 275.11 C19H15O2+ 1 275.1067 12.15 + 277.11 C15H17O5+ 2 277.1071 10.65 + 277.12 C19H17O2+ 2 277.1223 -8.32 + 281.09 C21H13O+ 3 281.0961 -21.67 + 283.11 C21H15O+ 3 283.1117 -6.15 + 284.12 C21H16O+ 3 284.1196 1.53 + 285.09 C20H13O2+ 2 285.091 -3.53 + 285.12 C21H17O+ 3 285.1274 -25.92 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.1 C16H16O5+ 3 288.0992 2.69 + 291.14 C20H19O2+ 2 291.138 7.02 + 293.1 C15H17O6+ 3 293.102 -6.7 + 294.11 C15H18O6+ 3 294.1098 0.71 + 297.09 C21H13O2+ 2 297.091 -3.39 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 2 300.1145 -14.93 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.13 C21H18O2+ 2 302.1301 -0.43 + 303.11 C24H15+ 3 303.1168 -22.52 + 304.11 C20H16O3+ 3 304.1094 1.99 + 305.12 C20H17O3+ 3 305.1172 9.11 + 310.1 C22H14O2+ 2 310.0988 3.77 + 311.11 C22H15O2+ 3 311.1067 10.75 + 312.11 C22H16O2+ 2 312.1145 -14.36 + 313.11 C18H17O5+ 2 313.1071 9.42 + 314.1 C21H14O3+ 3 314.0937 19.91 + 315.11 C25H15+ 3 315.1168 -21.66 + 316.11 C21H16O3+ 3 316.1094 1.91 + 317.12 C21H17O3+ 4 317.1172 8.76 + 319.13 C21H19O3+ 4 319.1329 -9 + 320.14 C21H20O3+ 3 320.1407 -2.17 + 321.14 C17H21O6+ 3 321.1333 20.97 + 327.1 C22H15O3+ 4 327.1016 -4.8 + 328.11 C22H16O3+ 3 328.1094 1.84 + 329.12 C22H17O3+ 4 329.1172 8.44 + 330.12 C22H18O3+ 3 330.125 -15.28 + 331.1 C21H15O4+ 3 331.0965 10.62 + 332.1 C21H16O4+ 3 332.1043 -12.98 + 333.15 C22H21O3+ 4 333.1485 4.44 + 334.15 C22H22O3+ 3 334.1563 -18.99 + 335.15 C18H23O6+ 3 335.1489 3.24 + 343.13 C23H19O3+ 4 343.1329 -8.37 + 345.12 C26H17O+ 3 345.1274 -21.42 + 346.12 C22H18O4+ 2 346.12 0.11 + 347.13 C22H19O4+ 3 347.1278 6.38 + 348.13 C22H20O4+ 3 348.1356 -16.12 + 349.13 C25H17O2+ 2 349.1223 22.04 + 349.14 C22H21O4+ 3 349.1434 -9.84 + 350.12 C21H18O5+ 2 350.1149 14.64 + 351.12 C21H19O5+ 4 351.1227 -7.69 + 361.15 C23H21O4+ 3 361.1434 18.18 + 362.15 C23H22O4+ 3 362.1513 -3.48 + 363.13 C22H19O5+ 2 363.1227 20.1 + 364.13 C22H20O5+ 4 364.1305 -1.44 + 365.13 C29H17+ 3 365.1325 -6.78 + 371.16 C25H23O3+ 4 371.1642 -11.24 + 379.15 C23H23O5+ 3 379.154 -10.55 + 380.16 C23H24O5+ 3 380.1618 -4.8 + 385.14 C25H21O4+ 3 385.1434 -8.92 + 413.17 C27H25O4+ 1 413.1747 -11.46 + 413.18 C27H25O4+ 2 413.1747 12.74 + 425.13 C27H21O5+ 1 425.1384 -19.64 + 427.19 C28H27O4+ 1 427.1904 -0.9 + 441.17 C28H25O5+ 1 441.1697 0.79 + 453.14 C28H21O6+ 1 453.1333 14.86 + 454.14 C28H22O6+ 1 454.1411 -2.4 + 473.2 C29H29O6+ 1 473.1959 8.74 +PK$NUM_PEAK: 225 +PK$PEAK: m/z int. rel.int. + 103.05 1 1 + 107.05 4 4 + 115.05 5 5 + 117.07 9 9 + 118.08 1 1 + 119.05 14 14 + 120.06 9 9 + 120.99 2 2 + 121.06 653 653 + 121.19 1 1 + 122.07 59 59 + 123.05 8 8 + 124.05 1 1 + 125.03 3 3 + 125.06 1 1 + 127.05 1 1 + 128.06 3 3 + 129.07 8 8 + 130.07 2 2 + 131.05 7 7 + 132.05 1 1 + 133.06 24 24 + 134.06 2 2 + 135.04 94 94 + 136.05 7 7 + 137.06 20 20 + 138.03 16 16 + 139.04 9 9 + 141.07 4 4 + 142.08 1 1 + 143.09 1 1 + 144.09 1 1 + 145.06 19 19 + 146.07 4 4 + 147.08 21 21 + 148.08 2 2 + 149.06 12 12 + 150.06 2 2 + 151.07 13 13 + 152.05 75 75 + 153.05 497 497 + 154.06 50 50 + 155.07 10 10 + 156.08 1 1 + 156.09 1 1 + 157.07 16 16 + 158.07 2 2 + 159.08 3 3 + 161.06 6 6 + 165.07 43 43 + 166.08 15 15 + 167.07 844 844 + 168.07 94 94 + 169.07 30 30 + 170.07 9 9 + 171.08 38 38 + 172.09 5 5 + 173.06 3 3 + 175.08 3 3 + 176.06 2 2 + 177.07 19 19 + 178.08 19 19 + 179.08 45 45 + 180.07 10 10 + 181.07 308 308 + 182.07 61 61 + 183.08 120 120 + 184.08 22 22 + 185.1 37 37 + 186.1 4 4 + 187.08 6 6 + 191.08 10 10 + 192.09 5 5 + 193.1 49 49 + 194.08 28 28 + 195.08 136 136 + 196.06 17 17 + 196.08 24 24 + 197.06 257 257 + 198.07 78 78 + 199.08 278 278 + 200.08 39 39 + 201.09 12 12 + 202.08 5 5 + 203.08 14 14 + 204.09 2 2 + 205.07 3 3 + 206.08 8 8 + 207.08 48 48 + 208.09 13 13 + 209.06 267 267 + 210.07 163 163 + 211.08 598 598 + 212.08 182 182 + 213.09 331 331 + 214.09 49 49 + 215.07 83 83 + 216.08 15 15 + 217.08 3 3 + 219.08 11 11 + 220.09 8 8 + 221.1 79 79 + 222.1 24 24 + 223.08 84 84 + 224.08 480 480 + 225.09 439 439 + 226.09 118 118 + 227.08 429 429 + 228.08 82 82 + 229.09 148 148 + 230.09 26 26 + 231.1 6 6 + 232.1 2 2 + 233.09 1 1 + 233.2 1 1 + 234.06 2 2 + 235.07 8 8 + 236.08 5 5 + 236.22 2 2 + 237.09 36 36 + 238 1 1 + 238.1 34 34 + 239.11 999 999 + 240.11 182 182 + 241.09 143 143 + 242.09 286 286 + 243.07 52 52 + 243.09 39 39 + 244.08 46 46 + 245.08 6 6 + 245.11 5 5 + 247.08 4 4 + 249.09 4 4 + 251.11 7 7 + 252.11 4 4 + 253.11 22 22 + 254.1 9 9 + 255.1 29 29 + 256.11 15 15 + 257.08 219 219 + 258.09 55 55 + 259.09 15 15 + 260.1 11 11 + 261.1 8 8 + 262.1 3 3 + 263.11 3 3 + 265.11 8 8 + 267.1 6 6 + 268.09 4 4 + 269.09 2 2 + 269.11 2 2 + 270.13 26 26 + 271.1 22 22 + 272.1 12 12 + 273.11 19 19 + 274.1 2 2 + 274.12 2 2 + 275.11 6 6 + 277.11 2 2 + 277.12 4 4 + 281.09 3 3 + 283.11 28 28 + 284.12 6 6 + 285.09 3 3 + 285.12 3 3 + 286.1 10 10 + 287.11 10 10 + 288.1 2 2 + 291.14 5 5 + 293.1 8 8 + 294.11 2 2 + 297.09 2 2 + 299.11 8 8 + 300.11 4 4 + 301.12 63 62 + 302.13 13 13 + 303.11 2 2 + 304.11 4 4 + 305.12 4 4 + 310.1 3 3 + 311.11 31 31 + 312.11 9 9 + 313.11 4 4 + 314.1 12 12 + 315.11 13 13 + 316.11 4 4 + 317.12 8 8 + 319.13 42 42 + 320.14 9 9 + 321.14 2 2 + 327.1 4 4 + 328.11 4 4 + 329.12 47 47 + 330.12 13 13 + 331.1 6 6 + 332.1 5 5 + 333.15 80 80 + 334.15 21 21 + 335.15 2 2 + 343.13 4 4 + 345.12 3 3 + 346.12 4 4 + 347.13 48 48 + 348.13 13 13 + 349.13 1 1 + 349.14 3 3 + 350.12 5 5 + 351.12 2 2 + 361.15 23 23 + 362.15 5 5 + 363.13 6 6 + 364.13 4 4 + 365.13 2 2 + 371.16 2 2 + 379.15 16 16 + 380.16 3 3 + 385.14 2 2 + 413.17 2 2 + 413.18 3 3 + 425.13 3 3 + 427.19 5 5 + 441.17 2 2 + 453.14 10 10 + 454.14 3 3 + 473.2 2 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011101.txt new file mode 100644 index 0000000..aa99b22 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011101.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-IPB_Halle-PB011101 +RECORD_TITLE: Perrottetin E 1; LC-ESI-QTOF; MS2; CE: 29.53928; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Perrottetin E 1 +CH$NAME: Perrottetin E +CH$NAME: 4-[2-(3-hydroxyphenyl)ethyl]-2-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H26O4 +CH$EXACT_MASS: 426.183 +CH$SMILES: C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC4=CC(=CC=C4)O)O +CH$IUPAC: InChI=1S/C28H26O4/c29-24-5-1-3-21(17-24)8-7-20-11-14-26(15-12-20)32-28-19-23(13-16-27(28)31)10-9-22-4-2-6-25(30)18-22/h1-6,11-19,29-31H,7-10H2 +CH$LINK: PUBCHEM CID:10646095 +CH$LINK: INCHIKEY OCZHVLYTYFWOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8821454 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 29.53928 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 9.843 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 427.1904 +MS$FOCUSED_ION: PRECURSOR_M/Z 427.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-01b9-0369000000-bd24161f857e125ab08d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.06 C4H10O4+ 1 122.0574 21.63 + 181.06 C13H9O+ 2 181.0648 -26.46 + 182.08 C13H10O+ 1 182.0726 40.55 + 184.07 C9H12O4+ 1 184.073 -16.35 + 193.07 C14H9O+ 1 193.0648 26.98 + 194.07 C14H10O+ 1 194.0726 -13.48 + 195.08 C14H11O+ 1 195.0804 -2.26 + 197.06 C13H9O2+ 1 197.0597 1.49 + 199.07 C13H11O2+ 1 199.0754 -26.9 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 203.08 C16H11+ 2 203.0855 -27.21 + 207.08 C15H11O+ 1 207.0804 -2.13 + 210.06 C14H10O2+ 1 210.0675 -35.85 + 211.07 C14H11O2+ 1 211.0754 -25.37 + 212.08 C14H12O2+ 1 212.0832 -15 + 213.09 C14H13O2+ 1 213.091 -4.72 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 1 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.1 C15H14O2+ 1 226.0988 5.17 + 227.11 C15H15O2+ 1 227.1067 14.72 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.11 C16H16O2+ 1 240.1145 -18.66 + 259.11 C19H15O+ 2 259.1117 -6.72 + 299.11 C21H15O2+ 2 299.1067 11.18 + 301.12 C21H17O2+ 1 301.1223 -7.66 + 302.13 C21H18O2+ 1 302.1301 -0.43 + 307.13 C20H19O3+ 3 307.1329 -9.35 + 317.12 C21H17O3+ 2 317.1172 8.76 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.14 C21H20O3+ 2 320.1407 -2.17 + 321.14 C21H21O3+ 2 321.1485 -26.53 + 333.15 C22H21O3+ 2 333.1485 4.44 + 334.15 C22H22O3+ 2 334.1563 -18.99 + 439.15 C28H23O5+ 1 439.154 -9.11 + 440.15 C27H22NO5+ 1 440.1492 1.71 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 121.06 308 308 + 122.06 40 40 + 181.06 9 9 + 182.08 8 8 + 184.07 13 13 + 193.07 15 15 + 194.07 11 11 + 195.08 11 11 + 197.06 25 25 + 199.07 92 92 + 200.08 37 37 + 203.08 11 11 + 207.08 17 17 + 210.06 18 18 + 211.07 239 239 + 212.08 55 55 + 213.09 112 112 + 223.08 10 10 + 224.08 16 16 + 225.09 336 336 + 226.1 56 56 + 227.11 11 11 + 239.11 104 104 + 240.11 14 14 + 259.11 6 6 + 299.11 6 6 + 301.12 59 59 + 302.13 31 31 + 307.13 10 10 + 317.12 40 40 + 319.13 999 999 + 320.14 269 269 + 321.14 33 33 + 333.15 76 76 + 334.15 23 23 + 439.15 27 27 + 440.15 9 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011201.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011201.txt new file mode 100644 index 0000000..1809096 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011201.txt @@ -0,0 +1,487 @@ +ACCESSION: MSBNK-IPB_Halle-PB011201 +RECORD_TITLE: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol 1; LC-ESI-QTOF; MS2; CE: 30.58772; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol 1 +CH$NAME: 7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,24-triol +CH$NAME: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O5 +CH$EXACT_MASS: 440.162 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)/C=C\C4=CC(=C(C(=C4)O)O)OC5C=CC1C=C5 +CH$IUPAC: InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-8,10-11,13-18,22,29-31H,9,12H2/b8-7- +CH$LINK: CAS 88418-46-6 +CH$LINK: PUBCHEM CID:6439028 +CH$LINK: INCHIKEY AZIYOMYZWLGWRM-FPLPWBNLSA-N +CH$LINK: CHEMSPIDER 4943464 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.58772 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.035 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 441.1697 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.1697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-01t9-0291000000-99584634e469389aa508 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 1 107.0491 8.02 + 115.05 C9H7+ 1 115.0542 -36.74 + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 1 119.0491 7.21 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.05 C7H8O2+ 1 124.0519 -15.16 + 125.02 C6H5O3+ 1 125.0233 -26.56 + 127.05 C10H7+ 1 127.0542 -33.27 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 130.08 C10H10+ 2 130.0777 17.67 + 131.05 C9H7O+ 1 131.0491 6.55 + 132.05 C9H8O+ 1 132.057 -52.75 + 133.06 C9H9O+ 1 133.0648 -36.01 + 134.07 C9H10O+ 1 134.0726 -19.51 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 138.06 C8H10O2+ 2 138.0675 -54.55 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 143.08 C11H11+ 1 143.0855 -38.63 + 145.06 C10H9O+ 1 145.0648 -33.03 + 146.07 C10H10O+ 1 146.0726 -17.91 + 147.04 C9H7O2+ 1 147.0441 -27.58 + 148.05 C9H8O2+ 1 148.0519 -12.7 + 149.06 C9H9O2+ 1 149.0597 1.97 + 150.06 C9H10O2+ 2 150.0675 -50.18 + 151.04 C8H7O3+ 1 151.039 6.82 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 154.07 C8H10O3+ 2 154.0624 49.03 + 155.08 C12H11+ 1 155.0855 -35.64 + 156.09 C12H12+ 2 156.0934 -21.47 + 157.07 C11H9O+ 1 157.0648 33.16 + 158.07 C11H10O+ 1 158.0726 -16.55 + 159.08 C11H11O+ 1 159.0804 -2.77 + 161.06 C10H9O2+ 1 161.0597 1.83 + 162.07 C10H10O2+ 1 162.0675 15.23 + 163.05 C13H7+ 1 163.0542 -25.92 + 164.06 C13H8+ 2 164.0621 -12.51 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.09 C6H15O5+ 2 167.0914 -8.38 + 168.06 C12H8O+ 1 168.057 18.05 + 169.07 C12H9O+ 1 169.0648 30.81 + 170.07 C12H10O+ 1 170.0726 -15.38 + 171.08 C12H11O+ 1 171.0804 -2.58 + 172.08 C8H12O4+ 2 172.073 40.62 + 173.06 C11H9O2+ 1 173.0597 1.7 + 177.07 C14H9+ 2 177.0699 0.7 + 178.08 C14H10+ 2 178.0777 12.91 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.09 C14H12+ 2 180.0934 -18.61 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.09 C13H13O+ 2 185.0961 -32.91 + 186.09 C9H14O4+ 1 186.0887 7.2 + 187.07 C12H11O2+ 2 187.0754 -28.63 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 191.09 C8H15O5+ 2 191.0914 -7.33 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.08 C11H13O3+ 1 193.0859 -30.66 + 193.09 C11H13O3+ 2 193.0859 21.13 + 194.07 C14H10O+ 1 194.0726 -13.48 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.06 C13H8O2+ 1 196.0519 41.41 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.08 C16H10+ 2 202.0777 11.37 + 203.08 C16H11+ 3 203.0855 -27.21 + 204.09 C16H12+ 3 204.0934 -16.42 + 205.07 C15H9O+ 1 205.0648 25.4 + 206.07 C15H10O+ 1 206.0726 -12.7 + 207.08 C15H11O+ 1 207.0804 -2.13 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.07 C14H9O2+ 2 209.0597 49.24 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 212.98 C11HO5+ 1 212.9818 -8.68 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.09 C10H14O5+ 2 214.0836 30.01 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C13H12O3+ 1 216.0781 -37.47 + 217.08 C13H13O3+ 1 217.0859 -27.27 + 218.08 C16H10O+ 1 218.0726 33.86 + 219.08 C16H11O+ 1 219.0804 -2.01 + 220.09 C16H12O+ 1 220.0883 7.88 + 221.1 C16H13O+ 1 221.0961 17.68 + 222.1 C16H14O+ 2 222.1039 -17.63 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 224.97 C12HO5+ 1 224.9818 -52.67 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.09 C11H14O5+ 2 226.0836 28.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 1 230.0937 -16.28 + 231.09 C17H11O+ 2 231.0804 41.36 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.1 C12H16O5+ 2 240.0992 3.23 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 1 242.0937 -15.47 + 243.07 C14H11O4+ 2 243.0652 19.81 + 244.08 C14H12O4+ 2 244.073 28.64 + 245.09 C18H13O+ 2 245.0961 -24.85 + 246.1 C18H14O+ 2 246.1039 -15.91 + 247.08 C17H11O2+ 1 247.0754 18.8 + 248.08 C17H12O2+ 2 248.0832 -12.82 + 249.09 C17H13O2+ 2 249.091 -4.04 + 250.09 C13H14O5+ 2 250.0836 25.69 + 251.1 C17H15O2+ 2 251.1067 -26.51 + 252.08 C16H12O3+ 2 252.0781 7.55 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.09 C16H14O3+ 1 254.0937 -14.74 + 255.1 C16H15O3+ 1 255.1016 -6.16 + 256.11 C16H16O3+ 2 256.1094 2.36 + 257.1 C19H13O+ 1 257.0961 15.2 + 258.09 C15H14O4+ 2 258.0887 5.19 + 259.11 C19H15O+ 2 259.1117 -6.72 + 260.09 C18H12O2+ 2 260.0832 26.22 + 261.09 C18H13O2+ 2 261.091 -3.85 + 262.1 C18H14O2+ 1 262.0988 4.46 + 263.1 C18H15O2+ 2 263.1067 -25.3 + 264.1 C14H16O5+ 3 264.0992 2.93 + 265.1 C21H13+ 3 265.1012 -4.44 + 266.1 C17H14O3+ 3 266.0937 23.5 + 267.11 C21H15+ 3 267.1168 -25.56 + 268.09 C20H12O+ 1 268.0883 6.47 + 269.09 C20H13O+ 2 269.0961 -22.64 + 270.1 C20H14O+ 2 270.1039 -14.5 + 271.11 C20H15O+ 2 271.1117 -6.42 + 272.09 C16H16O4+ 2 272.1043 -52.59 + 272.1 C16H16O4+ 1 272.1043 -15.84 + 273.12 C20H17O+ 2 273.1274 -27.06 + 274.11 C16H18O4+ 2 274.12 -36.34 + 275.11 C19H15O2+ 1 275.1067 12.15 + 276.11 C19H16O2+ 2 276.1145 -16.23 + 277.12 C19H17O2+ 2 277.1223 -8.32 + 278.11 C22H14+ 3 278.109 3.59 + 279.1 C18H15O3+ 1 279.1016 -5.63 + 281.1 C21H13O+ 1 281.0961 13.9 + 282.1 C21H14O+ 2 282.1039 -13.88 + 283.11 C21H15O+ 2 283.1117 -6.15 + 284.12 C21H16O+ 2 284.1196 1.53 + 285.11 C17H17O4+ 1 285.1121 -7.49 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.11 C20H16O2+ 2 288.1145 -15.55 + 289.12 C20H17O2+ 2 289.1223 -7.98 + 290.11 C23H14+ 3 290.109 3.44 + 291.12 C16H19O5+ 2 291.1227 -9.27 + 293.1 C22H13O+ 2 293.0961 13.34 + 294.11 C22H14O+ 2 294.1039 20.68 + 295.11 C22H15O+ 2 295.1117 -5.9 + 297.1 C21H13O2+ 2 297.091 30.27 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 2 300.1145 -14.93 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.12 C17H18O5+ 2 302.1149 16.96 + 303.13 C17H19O5+ 2 303.1227 24.08 + 304.12 C24H16+ 3 304.1247 -15.3 + 305.12 C20H17O3+ 2 305.1172 9.11 + 306.12 C20H18O3+ 2 306.125 -16.48 + 307.11 C23H15O+ 2 307.1117 -5.67 + 311.11 C22H15O2+ 3 311.1067 10.75 + 312.11 C22H16O2+ 2 312.1145 -14.36 + 313.12 C22H17O2+ 2 313.1223 -7.37 + 314.1 C21H14O3+ 3 314.0937 19.91 + 315.1 C21H15O3+ 2 315.1016 -4.98 + 316.13 C18H20O5+ 3 316.1305 -1.66 + 317.12 C21H17O3+ 3 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.13 C24H16O+ 2 320.1196 32.59 + 321.13 C24H17O+ 3 321.1274 8.12 + 322.12 C20H18O4+ 2 322.12 0.12 + 323.12 C20H19O4+ 2 323.1278 -24.09 + 329.12 C22H17O3+ 3 329.1172 8.44 + 330.12 C22H18O3+ 2 330.125 -15.28 + 331.13 C22H19O3+ 3 331.1329 -8.67 + 332.14 C22H20O3+ 2 332.1407 -2.1 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.12 C21H18O4+ 2 334.12 0.12 + 335.13 C21H19O4+ 2 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 337.13 C24H17O2+ 2 337.1223 22.82 + 345.11 C22H17O4+ 3 345.1121 -6.19 + 346.12 C22H18O4+ 2 346.12 0.11 + 347.13 C22H19O4+ 2 347.1278 6.38 + 348.13 C22H20O4+ 3 348.1356 -16.12 + 349.14 C22H21O4+ 3 349.1434 -9.84 + 350.14 C25H18O2+ 2 350.1301 28.19 + 395.16 C27H23O3+ 1 395.1642 -10.56 + 396.17 C27H24O3+ 1 396.172 -5.04 + 405.15 C28H21O3+ 2 405.1485 3.65 + 413.17 C27H25O4+ 1 413.1747 -11.46 + 423.16 C28H23O4+ 1 423.1591 2.16 + 424.16 C28H24O4+ 1 424.1669 -16.29 + 425.16 C28H25O4+ 2 425.1747 -34.66 + 439.15 C28H23O5+ 1 439.154 -9.11 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.17 C28H25O5+ 1 441.1697 0.79 +PK$NUM_PEAK: 218 +PK$PEAK: m/z int. rel.int. + 107.05 3 3 + 115.05 5 5 + 117.07 8 8 + 119.05 12 12 + 120.05 7 7 + 121.06 48 48 + 122.07 4 4 + 123.04 34 34 + 124.05 3 3 + 125.02 3 3 + 127.05 2 2 + 128.06 2 2 + 129.07 6 6 + 130.08 2 2 + 131.05 9 9 + 132.05 2 2 + 133.06 17 17 + 134.07 2 2 + 135.04 36 36 + 136.05 26 26 + 137.06 63 62 + 138.06 5 5 + 139.04 2 2 + 141.07 7 7 + 143.08 3 3 + 145.06 17 17 + 146.07 4 4 + 147.04 6 6 + 148.05 1 1 + 149.06 14 14 + 150.06 2 2 + 151.04 6 6 + 152.06 9 9 + 153.07 18 18 + 154.07 4 4 + 155.08 16 16 + 156.09 2 2 + 157.07 10 10 + 158.07 2 2 + 159.08 4 4 + 161.06 6 6 + 162.07 2 2 + 163.05 2 2 + 164.06 2 2 + 165.07 73 73 + 166.08 28 28 + 167.09 41 41 + 168.06 14 14 + 169.07 38 38 + 170.07 9 9 + 171.08 26 26 + 172.08 4 4 + 173.06 6 6 + 177.07 12 12 + 178.08 19 19 + 179.08 35 35 + 180.09 7 7 + 181.07 151 151 + 182.07 47 47 + 183.08 232 232 + 184.08 35 35 + 185.09 36 36 + 186.09 4 4 + 187.07 12 12 + 188.08 2 2 + 191.09 14 14 + 192.09 7 7 + 193.08 24 24 + 193.09 14 14 + 194.07 54 54 + 195.08 136 136 + 196.06 76 76 + 197.06 255 255 + 198.07 74 74 + 199.08 294 294 + 200.08 61 61 + 201.09 22 22 + 202.08 6 6 + 203.08 11 11 + 204.09 2 2 + 205.07 3 3 + 206.07 6 6 + 207.08 59 59 + 208.09 29 29 + 209.07 169 169 + 210.07 161 161 + 211.08 898 898 + 212.08 527 527 + 212.98 1 1 + 213.09 531 531 + 214.09 75 75 + 215.07 445 445 + 216.07 60 60 + 217.08 9 9 + 218.08 2 2 + 219.08 12 12 + 220.09 11 11 + 221.1 60 60 + 222.1 19 19 + 223.08 118 118 + 224.08 514 514 + 224.97 1 1 + 225.09 644 644 + 226.09 154 154 + 227.07 593 593 + 228.08 439 439 + 229.09 776 776 + 230.09 115 115 + 231.09 13 13 + 235.08 9 9 + 236.08 5 5 + 237.09 57 57 + 238.1 31 31 + 239.11 999 999 + 240.1 170 170 + 241.09 517 517 + 242.09 92 92 + 243.07 33 33 + 244.08 7 7 + 245.09 3 3 + 246.1 1 1 + 247.08 2 2 + 248.08 1 1 + 249.09 4 4 + 250.09 2 2 + 251.1 2 2 + 252.08 2 2 + 253.09 15 15 + 254.09 15 15 + 255.1 253 253 + 256.11 46 46 + 257.1 8 8 + 258.09 3 3 + 259.11 6 6 + 260.09 6 6 + 261.09 6 6 + 262.1 2 2 + 263.1 3 3 + 264.1 1 1 + 265.1 6 6 + 266.1 2 2 + 267.11 2 2 + 268.09 4 4 + 269.09 6 6 + 270.1 3 3 + 271.11 4 4 + 272.09 2 2 + 272.1 1 1 + 273.12 7 7 + 274.11 2 2 + 275.11 6 6 + 276.11 2 2 + 277.12 5 5 + 278.11 1 1 + 279.1 1 1 + 281.1 2 2 + 282.1 2 2 + 283.11 29 29 + 284.12 9 9 + 285.11 6 6 + 286.1 10 10 + 287.11 21 21 + 288.11 7 7 + 289.12 8 8 + 290.11 2 2 + 291.12 4 4 + 293.1 6 6 + 294.11 3 3 + 295.11 3 3 + 297.1 6 6 + 298.1 4 4 + 299.11 28 28 + 300.11 9 9 + 301.12 73 73 + 302.12 29 29 + 303.13 26 26 + 304.12 7 7 + 305.12 11 11 + 306.12 4 4 + 307.11 2 2 + 311.11 28 28 + 312.11 16 16 + 313.12 12 12 + 314.1 19 19 + 315.1 45 45 + 316.13 19 19 + 317.12 62 62 + 318.12 16 16 + 319.13 113 113 + 320.13 36 36 + 321.13 6 6 + 322.12 9 9 + 323.12 2 2 + 329.12 67 67 + 330.12 52 52 + 331.13 34 34 + 332.14 33 33 + 333.11 240 240 + 334.12 66 66 + 335.13 79 79 + 336.13 18 18 + 337.13 3 3 + 345.11 2 2 + 346.12 2 2 + 347.13 92 92 + 348.13 209 209 + 349.14 52 52 + 350.14 8 8 + 395.16 7 7 + 396.17 2 2 + 405.15 3 3 + 413.17 3 3 + 423.16 35 35 + 424.16 11 11 + 425.16 2 2 + 439.15 19 19 + 440.16 6 6 + 441.17 67 67 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011301.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011301.txt new file mode 100644 index 0000000..180a65f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011301.txt @@ -0,0 +1,382 @@ +ACCESSION: MSBNK-IPB_Halle-PB011301 +RECORD_TITLE: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol; LC-ESI-QTOF; MS2; CE: 29.3881025; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol +CH$NAME: UTQZPYPEAXCDNU-UHFFFAOYSA-N +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O4 +CH$EXACT_MASS: 424.167 +CH$SMILES: C1CC2=C(C=CC(=C2)O)C3=C(C=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O +CH$IUPAC: InChI=1S/C28H24O4/c29-22-9-12-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-27(28)31)2-1-19-6-13-26(30)25(24)15-19/h4-7,9-17,29-31H,1-3,8H2 +CH$LINK: PUBCHEM CID:132535088 +CH$LINK: INCHIKEY UTQZPYPEAXCDNU-UHFFFAOYSA-N +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 29.3881025 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.107 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 425.1747 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.1747 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-03dr-0290000000-fc2829be88e8ac0622d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.06 C5H9O3+ 1 117.0546 45.96 + 119.05 C8H7O+ 1 119.0491 7.21 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.06 C6H9O3+ 1 129.0546 41.68 + 131.05 C9H7O+ 1 131.0491 6.55 + 131.09 C10H11+ 1 131.0855 34.12 + 133.06 C9H9O+ 1 133.0648 -36.01 + 133.11 C6H15NO2+ 1 133.1097 2.03 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 141.07 C11H9+ 1 141.0699 0.87 + 145.06 C10H9O+ 1 145.0648 -33.03 + 146.07 C10H10O+ 1 146.0726 -17.91 + 147.04 C9H7O2+ 1 147.0441 -27.58 + 148.08 C6H12O4+ 2 148.073 47.2 + 149.07 C8H9N2O+ 1 149.0709 -6.3 + 152.06 C12H8+ 1 152.0621 -13.49 + 153.07 C12H9+ 1 153.0699 0.81 + 154.07 C8H10O3+ 2 154.0624 49.03 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.07 C11H9O+ 1 157.0648 33.16 + 161.06 C10H9O2+ 1 161.0597 1.83 + 164.06 C13H8+ 1 164.0621 -12.51 + 165.07 C13H9+ 1 165.0699 0.75 + 166.08 C13H10+ 1 166.0777 13.84 + 167.09 C13H11+ 1 167.0855 26.77 + 168.09 C13H12+ 1 168.0934 -19.94 + 169.07 C12H9O+ 1 169.0648 30.81 + 170.07 C12H10O+ 1 170.0726 -15.38 + 171.08 C12H11O+ 1 171.0804 -2.58 + 176.06 C14H8+ 1 176.0621 -11.65 + 177.07 C14H9+ 1 177.0699 0.7 + 178.08 C14H10+ 1 178.0777 12.91 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.06 C13H8O+ 1 180.057 16.85 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.1 C13H13O+ 1 185.0961 21.12 + 186.1 C13H14O+ 1 186.1039 -21.04 + 187.07 C12H11O2+ 1 187.0754 -28.63 + 190.07 C11H10O3+ 2 190.0624 39.75 + 191.08 C15H11+ 2 191.0855 -28.92 + 192.06 C14H8O+ 1 192.057 15.8 + 193.1 C15H13+ 1 193.1012 -6.09 + 194.1 C11H14O3+ 2 194.0937 32.22 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.09 C14H12O+ 1 196.0883 8.84 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.08 C13H13O2+ 1 201.091 -54.73 + 202.08 C16H10+ 1 202.0777 11.37 + 203.09 C16H11+ 1 203.0855 22.03 + 204.09 C16H12+ 2 204.0934 -16.42 + 206.07 C15H10O+ 1 206.0726 -12.7 + 207.08 C15H11O+ 1 207.0804 -2.13 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.09 C15H13O+ 2 209.0961 -29.13 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 1 212.0832 -15 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.1 C14H14O2+ 1 214.0988 5.46 + 215.09 C17H11+ 1 215.0855 20.8 + 216.09 C17H12+ 2 216.0934 -15.51 + 217.1 C17H13+ 1 217.1012 -5.42 + 219.08 C16H11O+ 1 219.0804 -2.01 + 220.09 C16H12O+ 1 220.0883 7.88 + 221.1 C16H13O+ 1 221.0961 17.68 + 222.1 C16H14O+ 2 222.1039 -17.63 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 1 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.09 C15H14O2+ 1 226.0988 -39.06 + 227.11 C15H15O2+ 1 227.1067 14.72 + 228.11 C15H16O2+ 1 228.1145 -19.64 + 231.07 C13H11O4+ 2 231.0652 20.84 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 1 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.11 C16H16O2+ 1 240.1145 -18.66 + 241.11 C16H17O2+ 1 241.1223 -51.04 + 242.08 C18H10O+ 2 242.0726 30.5 + 244.09 C18H12O+ 1 244.0883 7.1 + 247.1 C14H15O4+ 2 247.0965 14.22 + 248.08 C17H12O2+ 1 248.0832 -12.82 + 249.09 C17H13O2+ 1 249.091 -4.04 + 251.1 C17H15O2+ 1 251.1067 -26.51 + 253.09 C16H13O3+ 2 253.0859 16.12 + 257.12 C16H17O3+ 2 257.1172 10.81 + 258.11 C19H14O+ 2 258.1039 23.57 + 259.11 C19H15O+ 2 259.1117 -6.72 + 261.08 C18H13O2+ 1 261.091 -42.15 + 261.1 C18H13O2+ 2 261.091 34.45 + 262.1 C18H14O2+ 1 262.0988 4.46 + 263.11 C18H15O2+ 1 263.1067 12.71 + 264.1 C18H16O2+ 2 264.1145 -54.83 + 264.12 C18H16O2+ 2 264.1145 20.9 + 265.13 C18H17O2+ 2 265.1223 29.02 + 267.12 C21H15+ 1 267.1168 11.88 + 268.11 C17H16O3+ 2 268.1094 2.25 + 269.1 C20H13O+ 1 269.0961 14.52 + 270.1 C20H14O+ 2 270.1039 -14.5 + 271.11 C20H15O+ 2 271.1117 -6.42 + 273.09 C19H13O2+ 1 273.091 -3.68 + 275.11 C19H15O2+ 1 275.1067 12.15 + 277.12 C19H17O2+ 1 277.1223 -8.32 + 279.14 C19H19O2+ 1 279.138 7.32 + 281.09 C21H13O+ 2 281.0961 -21.67 + 283.11 C21H15O+ 2 283.1117 -6.15 + 284.11 C17H16O4+ 2 284.1043 20.03 + 285.12 C21H17O+ 2 285.1274 -25.92 + 286.1 C20H14O2+ 1 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.11 C20H16O2+ 1 288.1145 -15.55 + 289.12 C20H17O2+ 1 289.1223 -7.98 + 290.09 C19H14O3+ 2 290.0937 -12.91 + 291.14 C20H19O2+ 1 291.138 7.02 + 292.15 C20H20O2+ 2 292.1458 14.44 + 293.09 C22H13O+ 2 293.0961 -20.78 + 294.11 C22H14O+ 2 294.1039 20.68 + 295.11 C22H15O+ 2 295.1117 -5.9 + 296.12 C22H16O+ 2 296.1196 1.46 + 298.1 C21H14O2+ 1 298.0988 3.92 + 298.17 C23H22+ 2 298.1716 -5.37 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 1 300.1145 -14.93 + 301.12 C21H17O2+ 1 301.1223 -7.66 + 302.11 C24H14+ 2 302.109 3.3 + 303.14 C21H19O2+ 1 303.138 6.74 + 304.13 C24H16+ 2 304.1247 17.59 + 305.12 C20H17O3+ 2 305.1172 9.11 + 306.12 C20H18O3+ 2 306.125 -16.48 + 311.11 C22H15O2+ 2 311.1067 10.75 + 312.11 C22H16O2+ 1 312.1145 -14.36 + 313.12 C22H17O2+ 1 313.1223 -7.37 + 314.13 C22H18O2+ 1 314.1301 -0.42 + 315.11 C25H15+ 2 315.1168 -21.66 + 315.12 C25H15+ 3 315.1168 10.07 + 316.13 C25H16+ 2 316.1247 16.92 + 317.12 C21H17O3+ 2 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.14 C21H20O3+ 2 320.1407 -2.17 + 321.13 C24H17O+ 3 321.1274 8.12 + 322.14 C24H18O+ 2 322.1352 14.85 + 329.11 C22H17O3+ 2 329.1172 -21.94 + 331.13 C22H19O3+ 3 331.1329 -8.67 + 332.14 C22H20O3+ 2 332.1407 -2.1 + 333.14 C22H21O3+ 2 333.1485 -25.58 + 347.12 C22H19O4+ 2 347.1278 -22.43 + 351.15 C22H23O4+ 2 351.1591 -25.87 + 374.12 C27H18O2+ 1 374.1301 -27.08 + 397.18 C27H25O3+ 1 397.1798 0.45 + 407.16 C28H23O3+ 1 407.1642 -10.24 + 408.18 C28H24O3+ 1 408.172 19.61 + 423.18 C28H23O4+ 1 423.1591 49.42 + 425.17 C28H25O4+ 1 425.1747 -11.14 +PK$NUM_PEAK: 167 +PK$PEAK: m/z int. rel.int. + 117.06 1 1 + 119.05 7 7 + 120.05 21 21 + 121.06 31 31 + 122.07 3 3 + 128.06 1 1 + 129.06 1 1 + 131.05 3 3 + 131.09 2 2 + 133.06 4 4 + 133.11 1 1 + 135.04 5 5 + 136.05 1 1 + 137.06 1 1 + 141.07 1 1 + 145.06 4 4 + 146.07 2 2 + 147.04 1 1 + 148.08 1 1 + 149.07 1 1 + 152.06 5 5 + 153.07 2 2 + 154.07 1 1 + 155.08 1 1 + 157.07 8 8 + 161.06 1 1 + 164.06 1 1 + 165.07 21 21 + 166.08 6 6 + 167.09 53 53 + 168.09 10 10 + 169.07 4 4 + 170.07 6 6 + 171.08 11 11 + 176.06 4 4 + 177.07 28 28 + 178.08 15 15 + 179.08 9 9 + 180.06 1 1 + 181.07 30 30 + 182.07 7 7 + 183.08 31 31 + 184.08 6 6 + 185.1 47 47 + 186.1 6 6 + 187.07 1 1 + 190.07 1 1 + 191.08 5 5 + 192.06 1 1 + 193.1 25 25 + 194.1 6 6 + 195.08 175 175 + 196.09 42 42 + 197.06 62 62 + 198.07 69 69 + 199.08 211 211 + 200.08 27 27 + 201.08 5 5 + 202.08 10 10 + 203.09 18 18 + 204.09 3 3 + 206.07 12 12 + 207.08 18 18 + 208.09 4 4 + 209.09 22 22 + 210.07 61 61 + 211.08 213 213 + 212.08 56 56 + 213.09 999 999 + 214.1 149 149 + 215.09 33 33 + 216.09 4 4 + 217.1 4 4 + 219.08 13 13 + 220.09 7 7 + 221.1 116 116 + 222.1 25 25 + 223.08 16 16 + 224.08 71 71 + 225.09 324 324 + 226.09 67 67 + 227.11 26 26 + 228.11 5 5 + 231.07 1 1 + 235.08 3 3 + 236.08 1 1 + 237.09 66 66 + 238.1 19 19 + 239.11 933 933 + 240.11 154 154 + 241.11 19 19 + 242.08 1 1 + 244.09 1 1 + 247.1 1 1 + 248.08 1 1 + 249.09 2 2 + 251.1 2 2 + 253.09 1 1 + 257.12 1 1 + 258.11 1 1 + 259.11 2 2 + 261.08 1 1 + 261.1 2 2 + 262.1 2 2 + 263.11 1 1 + 264.1 1 1 + 264.12 1 1 + 265.13 1 1 + 267.12 1 1 + 268.11 2 2 + 269.1 5 5 + 270.1 3 3 + 271.11 4 4 + 273.09 2 2 + 275.11 8 8 + 277.12 3 3 + 279.14 1 1 + 281.09 2 2 + 283.11 6 6 + 284.11 2 2 + 285.12 10 10 + 286.1 5 5 + 287.11 8 8 + 288.11 3 3 + 289.12 4 4 + 290.09 2 2 + 291.14 3 3 + 292.15 1 1 + 293.09 1 1 + 294.11 1 1 + 295.11 11 11 + 296.12 2 2 + 298.1 7 7 + 298.17 1 1 + 299.11 16 16 + 300.11 4 4 + 301.12 17 17 + 302.11 4 4 + 303.14 35 35 + 304.13 6 6 + 305.12 7 7 + 306.12 6 6 + 311.11 5 5 + 312.11 1 1 + 313.12 25 25 + 314.13 11 11 + 315.11 2 2 + 315.12 2 2 + 316.13 4 4 + 317.12 51 51 + 318.12 14 14 + 319.13 103 103 + 320.14 27 27 + 321.13 2 2 + 322.14 1 1 + 329.11 3 3 + 331.13 41 41 + 332.14 21 21 + 333.14 6 6 + 347.12 1 1 + 351.15 1 1 + 374.12 1 1 + 397.18 2 2 + 407.16 6 6 + 408.18 2 2 + 423.18 1 1 + 425.17 25 25 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011401.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011401.txt new file mode 100644 index 0000000..62c1607 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011401.txt @@ -0,0 +1,457 @@ +ACCESSION: MSBNK-IPB_Halle-PB011401 +RECORD_TITLE: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol 1; LC-ESI-QTOF; MS2; CE: 30.58772; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol 1 +CH$NAME: 7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,24-triol +CH$NAME: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O5 +CH$EXACT_MASS: 440.162 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)/C=C\C4=CC(=C(C(=C4)O)O)OC5C=CC1C=C5 +CH$IUPAC: InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-8,10-11,13-18,22,29-31H,9,12H2/b8-7- +CH$LINK: CAS 88418-46-6 +CH$LINK: PUBCHEM CID:6439028 +CH$LINK: INCHIKEY AZIYOMYZWLGWRM-FPLPWBNLSA-N +CH$LINK: CHEMSPIDER 4943464 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.58772 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.120 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 441.1697 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.1697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-01t9-0291000000-8f5b1dce0913b4ab3326 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 1 107.0491 8.02 + 115.05 C9H7+ 1 115.0542 -36.74 + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 1 119.0491 7.21 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.04 C3H8O5+ 1 124.0366 27.21 + 125.02 C6H5O3+ 1 125.0233 -26.56 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 130.08 C10H10+ 2 130.0777 17.67 + 131.05 C9H7O+ 1 131.0491 6.55 + 133.06 C9H9O+ 1 133.0648 -36.01 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 141.07 C11H9+ 2 141.0699 0.87 + 143.09 C4H15O5+ 2 143.0914 -9.78 + 145.06 C10H9O+ 1 145.0648 -33.03 + 146.07 C10H10O+ 1 146.0726 -17.91 + 147.04 C9H7O2+ 1 147.0441 -27.58 + 149.06 C9H9O2+ 1 149.0597 1.97 + 151.04 C8H7O3+ 1 151.039 6.82 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 154.07 C8H10O3+ 2 154.0624 49.03 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.06 C11H9O+ 1 157.0648 -30.51 + 158.08 C11H10O+ 1 158.0726 46.71 + 161.06 C10H9O2+ 1 161.0597 1.83 + 162.07 C10H10O2+ 1 162.0675 15.23 + 163.04 C9H7O3+ 1 163.039 6.31 + 165.07 C13H9+ 2 165.0699 0.75 + 166.07 C9H10O3+ 2 166.0624 45.49 + 167.09 C6H15O5+ 2 167.0914 -8.38 + 168.06 C12H8O+ 1 168.057 18.05 + 169.06 C12H9O+ 1 169.0648 -28.34 + 170.07 C12H10O+ 1 170.0726 -15.38 + 171.08 C12H11O+ 1 171.0804 -2.58 + 172.09 C12H12O+ 1 172.0883 10.07 + 173.06 C11H9O2+ 1 173.0597 1.7 + 174.07 C11H10O2+ 1 174.0675 14.18 + 177.07 C14H9+ 2 177.0699 0.7 + 178.08 C14H10+ 2 178.0777 12.91 + 179.09 C7H15O5+ 2 179.0914 -7.82 + 180.09 C14H12+ 2 180.0934 -18.61 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.1 C13H13O+ 1 185.0961 21.12 + 186.09 C9H14O4+ 1 186.0887 7.2 + 187.08 C12H11O2+ 1 187.0754 24.82 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 189.07 C15H9+ 2 189.0699 0.65 + 191.09 C8H15O5+ 2 191.0914 -7.33 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.09 C11H13O3+ 2 193.0859 21.13 + 194.08 C14H10O+ 1 194.0726 38.05 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.06 C13H8O2+ 1 196.0519 41.41 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.09 C9H14O5+ 2 202.0836 31.79 + 203.08 C16H11+ 3 203.0855 -27.21 + 204.09 C16H12+ 3 204.0934 -16.42 + 205.07 C15H9O+ 1 205.0648 25.4 + 206.07 C15H10O+ 1 206.0726 -12.7 + 207.08 C15H11O+ 1 207.0804 -2.13 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.07 C14H9O2+ 2 209.0597 49.24 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 211.98 C11O5+ 2 211.974 28.19 + 212.08 C14H12O2+ 2 212.0832 -15 + 212.97 C11HO5+ 1 212.9818 -55.64 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.09 C10H14O5+ 2 214.0836 30.01 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C13H12O3+ 1 216.0781 -37.47 + 217.08 C13H13O3+ 1 217.0859 -27.27 + 219.08 C16H11O+ 1 219.0804 -2.01 + 220.09 C16H12O+ 1 220.0883 7.88 + 221.1 C16H13O+ 1 221.0961 17.68 + 222.09 C12H14O4+ 1 222.0887 6.03 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.07 C14H10O3+ 2 226.0624 33.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 1 230.0937 -16.28 + 231.09 C17H11O+ 2 231.0804 41.36 + 232.08 C13H12O4+ 2 232.073 30.12 + 234.07 C16H10O2+ 1 234.0675 10.55 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 239.99 C16O3+ 2 239.9842 24.19 + 240.1 C12H16O5+ 2 240.0992 3.23 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 1 242.0937 -15.47 + 243.08 C18H11O+ 1 243.0804 -1.82 + 244.07 C14H12O4+ 1 244.073 -12.33 + 245.09 C18H13O+ 2 245.0961 -24.85 + 246.15 C12H22O5+ 2 246.1462 15.54 + 247.08 C17H11O2+ 1 247.0754 18.8 + 249.1 C17H13O2+ 2 249.091 36.11 + 252.09 C20H12+ 3 252.0934 -13.3 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.09 C16H14O3+ 1 254.0937 -14.74 + 255.1 C16H15O3+ 1 255.1016 -6.16 + 256.11 C16H16O3+ 2 256.1094 2.36 + 257.1 C19H13O+ 1 257.0961 15.2 + 258.09 C15H14O4+ 2 258.0887 5.19 + 259.11 C19H15O+ 2 259.1117 -6.72 + 260.08 C18H12O2+ 2 260.0832 -12.23 + 261.09 C18H13O2+ 2 261.091 -3.85 + 262.1 C18H14O2+ 1 262.0988 4.46 + 263.11 C18H15O2+ 1 263.1067 12.71 + 265.1 C21H13+ 3 265.1012 -4.44 + 266.11 C21H14+ 2 266.109 3.75 + 267.11 C21H15+ 3 267.1168 -25.56 + 268.09 C20H12O+ 1 268.0883 6.47 + 269.1 C20H13O+ 1 269.0961 14.52 + 270.1 C20H14O+ 2 270.1039 -14.5 + 271.11 C20H15O+ 2 271.1117 -6.42 + 272.09 C19H12O2+ 2 272.0832 25.06 + 273.12 C20H17O+ 2 273.1274 -27.06 + 274.12 C16H18O4+ 2 274.12 0.14 + 275.1 C19H15O2+ 2 275.1067 -24.19 + 277.11 C15H17O5+ 2 277.1071 10.65 + 281.09 C21H13O+ 2 281.0961 -21.67 + 283.11 C21H15O+ 2 283.1117 -6.15 + 284.11 C17H16O4+ 2 284.1043 20.03 + 285.1 C20H13O2+ 2 285.091 31.55 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.11 C20H16O2+ 2 288.1145 -15.55 + 289.12 C20H17O2+ 2 289.1223 -7.98 + 290.12 C16H18O5+ 2 290.1149 17.67 + 291.13 C16H19O5+ 2 291.1227 25.07 + 293.1 C22H13O+ 2 293.0961 13.34 + 296.09 C21H12O2+ 2 296.0832 23.03 + 297.1 C21H13O2+ 2 297.091 30.27 + 298.11 C18H18O4+ 2 298.12 -33.41 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 2 300.1145 -14.93 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.12 C17H18O5+ 2 302.1149 16.96 + 303.13 C17H19O5+ 2 303.1227 24.08 + 304.12 C24H16+ 3 304.1247 -15.3 + 305.11 C20H17O3+ 2 305.1172 -23.67 + 306.12 C20H18O3+ 2 306.125 -16.48 + 307.11 C23H15O+ 2 307.1117 -5.67 + 309.09 C22H13O2+ 2 309.091 -3.25 + 311.11 C22H15O2+ 3 311.1067 10.75 + 312.11 C22H16O2+ 2 312.1145 -14.36 + 313.11 C18H17O5+ 2 313.1071 9.42 + 314.11 C25H14+ 3 314.109 3.18 + 315.1 C21H15O3+ 2 315.1016 -4.98 + 316.13 C18H20O5+ 3 316.1305 -1.66 + 317.12 C21H17O3+ 3 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.13 C24H16O+ 2 320.1196 32.59 + 321.13 C24H17O+ 3 321.1274 8.12 + 322.12 C20H18O4+ 2 322.12 0.12 + 323.13 C20H19O4+ 2 323.1278 6.85 + 328.11 C22H16O3+ 2 328.1094 1.84 + 329.12 C22H17O3+ 3 329.1172 8.44 + 330.12 C22H18O3+ 2 330.125 -15.28 + 331.12 C25H15O+ 2 331.1117 24.94 + 332.13 C25H16O+ 2 332.1196 31.41 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.12 C21H18O4+ 2 334.12 0.12 + 335.13 C21H19O4+ 2 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 337.13 C24H17O2+ 2 337.1223 22.82 + 345.12 C26H17O+ 2 345.1274 -21.42 + 346.12 C22H18O4+ 2 346.12 0.11 + 347.13 C22H19O4+ 2 347.1278 6.38 + 348.13 C22H20O4+ 3 348.1356 -16.12 + 349.14 C22H21O4+ 3 349.1434 -9.84 + 350.14 C25H18O2+ 2 350.1301 28.19 + 395.16 C27H23O3+ 1 395.1642 -10.56 + 396.17 C27H24O3+ 1 396.172 -5.04 + 411.16 C27H23O4+ 1 411.1591 2.22 + 413.17 C27H25O4+ 1 413.1747 -11.46 + 421.14 C28H21O4+ 1 421.1434 -8.16 + 423.16 C28H23O4+ 1 423.1591 2.16 + 424.16 C28H24O4+ 1 424.1669 -16.29 + 439.15 C28H23O5+ 1 439.154 -9.11 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.17 C28H25O5+ 1 441.1697 0.79 +PK$NUM_PEAK: 203 +PK$PEAK: m/z int. rel.int. + 107.05 2 2 + 115.05 6 6 + 117.07 10 10 + 119.05 13 13 + 120.05 8 8 + 121.06 55 55 + 122.07 4 4 + 123.04 40 40 + 124.04 5 5 + 125.02 4 4 + 128.06 3 3 + 129.07 7 7 + 130.08 5 5 + 131.05 10 10 + 133.06 19 19 + 135.04 44 44 + 136.05 25 25 + 137.06 58 58 + 141.07 6 6 + 143.09 5 5 + 145.06 19 19 + 146.07 5 5 + 147.04 4 4 + 149.06 15 15 + 151.04 8 8 + 152.06 9 9 + 153.07 15 15 + 154.07 7 7 + 155.08 17 17 + 157.06 13 13 + 158.08 3 3 + 161.06 4 4 + 162.07 3 3 + 163.04 4 4 + 165.07 78 78 + 166.07 32 32 + 167.09 52 52 + 168.06 17 17 + 169.06 36 36 + 170.07 13 13 + 171.08 20 20 + 172.09 3 3 + 173.06 5 5 + 174.07 2 2 + 177.07 14 14 + 178.08 22 22 + 179.09 36 36 + 180.09 5 5 + 181.07 168 168 + 182.07 50 50 + 183.08 240 240 + 184.08 37 37 + 185.1 43 43 + 186.09 7 7 + 187.08 14 14 + 188.08 2 2 + 189.07 2 2 + 191.09 16 16 + 192.09 6 6 + 193.09 51 51 + 194.08 58 58 + 195.08 155 155 + 196.06 81 81 + 197.06 265 265 + 198.07 76 76 + 199.08 301 301 + 200.08 59 59 + 201.09 24 24 + 202.09 7 7 + 203.08 15 15 + 204.09 2 2 + 205.07 3 3 + 206.07 9 9 + 207.08 65 65 + 208.09 27 27 + 209.07 151 151 + 210.07 198 198 + 211.08 894 894 + 211.98 3 3 + 212.08 578 578 + 212.97 3 3 + 213.09 555 555 + 214.09 86 86 + 215.07 468 468 + 216.07 63 62 + 217.08 7 7 + 219.08 20 20 + 220.09 13 13 + 221.1 63 62 + 222.09 25 25 + 223.08 130 130 + 224.08 552 552 + 225.09 676 676 + 226.07 201 201 + 227.07 614 614 + 228.08 452 452 + 229.09 791 791 + 230.09 113 113 + 231.09 15 15 + 232.08 2 2 + 234.07 4 4 + 235.08 11 11 + 236.08 7 7 + 237.09 70 70 + 238.1 35 35 + 239.11 999 999 + 239.99 3 3 + 240.1 182 182 + 241.09 532 532 + 242.09 82 82 + 243.08 36 36 + 244.07 10 10 + 245.09 4 4 + 246.15 2 2 + 247.08 5 5 + 249.1 5 5 + 252.09 4 4 + 253.09 19 19 + 254.09 21 21 + 255.1 258 258 + 256.11 46 46 + 257.1 9 9 + 258.09 2 2 + 259.11 11 11 + 260.08 7 7 + 261.09 8 8 + 262.1 3 3 + 263.11 5 5 + 265.1 3 3 + 266.11 2 2 + 267.11 4 4 + 268.09 7 7 + 269.1 10 10 + 270.1 4 4 + 271.11 8 8 + 272.09 4 4 + 273.12 11 11 + 274.12 5 5 + 275.1 7 7 + 277.11 5 5 + 281.09 3 3 + 283.11 27 27 + 284.11 11 11 + 285.1 7 7 + 286.1 12 12 + 287.11 23 23 + 288.11 9 9 + 289.12 9 9 + 290.12 3 3 + 291.13 6 6 + 293.1 8 8 + 296.09 3 3 + 297.1 10 10 + 298.11 3 3 + 299.11 35 35 + 300.11 11 11 + 301.12 70 70 + 302.12 28 28 + 303.13 29 29 + 304.12 9 9 + 305.11 12 12 + 306.12 5 5 + 307.11 3 3 + 309.09 3 3 + 311.11 40 40 + 312.11 16 16 + 313.11 11 11 + 314.11 19 19 + 315.1 59 59 + 316.13 21 21 + 317.12 66 66 + 318.12 15 15 + 319.13 101 101 + 320.13 35 35 + 321.13 4 4 + 322.12 10 10 + 323.13 4 4 + 328.11 3 3 + 329.12 66 66 + 330.12 52 52 + 331.12 40 40 + 332.13 33 33 + 333.11 230 230 + 334.12 67 67 + 335.13 75 75 + 336.13 14 14 + 337.13 3 3 + 345.12 3 3 + 346.12 6 6 + 347.13 104 104 + 348.13 202 202 + 349.14 48 48 + 350.14 7 7 + 395.16 4 4 + 396.17 3 3 + 411.16 5 5 + 413.17 4 4 + 421.14 3 3 + 423.16 35 35 + 424.16 11 11 + 439.15 113 113 + 440.16 35 35 + 441.17 64 64 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011501.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011501.txt new file mode 100644 index 0000000..189c05a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011501.txt @@ -0,0 +1,453 @@ +ACCESSION: MSBNK-IPB_Halle-PB011501 +RECORD_TITLE: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol 1; LC-ESI-QTOF; MS2; CE: 30.58772; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol 1 +CH$NAME: 7,8,19,20-Tetrahydro-15,18-etheno-2,6:9,13-dimetheno-1,14-benzodioxacyclodocosin-11,12,24-triol +CH$NAME: (8Z)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-3(30),4,6,8,10(29),11,13,16(21),17,19,25,27-dodecaene-4,5,17-triol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O5 +CH$EXACT_MASS: 440.162 +CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)/C=C\C4=CC(=C(C(=C4)O)O)OC5C=CC1C=C5 +CH$IUPAC: InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-8,10-11,13-18,22,29-31H,9,12H2/b8-7- +CH$LINK: CAS 88418-46-6 +CH$LINK: PUBCHEM CID:6439028 +CH$LINK: INCHIKEY AZIYOMYZWLGWRM-FPLPWBNLSA-N +CH$LINK: CHEMSPIDER 4943464 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.58772 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.219 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 441.1697 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.1697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-01t9-0291000000-e6e88de889584eb21a73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.06 C2H11O5+ 2 115.0601 -0.87 + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 1 119.0491 7.21 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 125.02 C6H5O3+ 1 125.0233 -26.56 + 129.07 C10H9+ 2 129.0699 0.96 + 131.05 C9H7O+ 1 131.0491 6.55 + 133.06 C9H9O+ 1 133.0648 -36.01 + 134.07 C9H10O+ 1 134.0726 -19.51 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 138.06 C8H10O2+ 2 138.0675 -54.55 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 142.08 C11H10+ 2 142.0777 16.18 + 143.08 C11H11+ 1 143.0855 -38.63 + 145.07 C10H9O+ 1 145.0648 35.91 + 146.07 C10H10O+ 1 146.0726 -17.91 + 147.05 C9H7O2+ 1 147.0441 40.42 + 149.06 C9H9O2+ 1 149.0597 1.97 + 151.04 C8H7O3+ 1 151.039 6.82 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 154.07 C8H10O3+ 2 154.0624 49.03 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.07 C11H9O+ 1 157.0648 33.16 + 158.07 C11H10O+ 1 158.0726 -16.55 + 159.08 C11H11O+ 1 159.0804 -2.77 + 160.08 C7H12O4+ 2 160.073 43.67 + 161.06 C10H9O2+ 1 161.0597 1.83 + 164.07 C6H12O5+ 1 164.0679 12.65 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.09 C6H15O5+ 2 167.0914 -8.38 + 168.06 C12H8O+ 1 168.057 18.05 + 169.06 C12H9O+ 1 169.0648 -28.34 + 170.08 C12H10O+ 1 170.0726 43.41 + 171.08 C12H11O+ 1 171.0804 -2.58 + 172.09 C12H12O+ 1 172.0883 10.07 + 173.07 C11H9O2+ 1 173.0597 59.48 + 177.07 C14H9+ 2 177.0699 0.7 + 178.08 C14H10+ 2 178.0777 12.91 + 179.09 C7H15O5+ 2 179.0914 -7.82 + 180.09 C14H12+ 2 180.0934 -18.61 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.1 C13H13O+ 1 185.0961 21.12 + 186.08 C9H14O4+ 1 186.0887 -46.54 + 187.08 C12H11O2+ 1 187.0754 24.82 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 189.07 C15H9+ 2 189.0699 0.65 + 191.08 C15H11+ 3 191.0855 -28.92 + 192.1 C8H16O5+ 2 192.0992 4.03 + 193.07 C14H9O+ 1 193.0648 26.98 + 194.08 C14H10O+ 1 194.0726 38.05 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.06 C13H8O2+ 1 196.0519 41.41 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.08 C16H10+ 2 202.0777 11.37 + 203.08 C16H11+ 3 203.0855 -27.21 + 204.09 C16H12+ 3 204.0934 -16.42 + 205.07 C15H9O+ 1 205.0648 25.4 + 206.07 C15H10O+ 1 206.0726 -12.7 + 207.08 C15H11O+ 1 207.0804 -2.13 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.07 C14H9O2+ 2 209.0597 49.24 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 211.98 C11O5+ 2 211.974 28.19 + 212.08 C14H12O2+ 2 212.0832 -15 + 212.97 C11HO5+ 1 212.9818 -55.64 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.09 C10H14O5+ 2 214.0836 30.01 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.08 C13H12O3+ 1 216.0781 8.81 + 217.08 C13H13O3+ 1 217.0859 -27.27 + 219.08 C16H11O+ 1 219.0804 -2.01 + 220.09 C16H12O+ 1 220.0883 7.88 + 221.1 C16H13O+ 1 221.0961 17.68 + 222.1 C16H14O+ 2 222.1039 -17.63 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.09 C15H12O2+ 1 224.0832 30.43 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.09 C11H14O5+ 2 226.0836 28.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 1 230.0937 -16.28 + 231.09 C17H11O+ 2 231.0804 41.36 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 239.97 C16O3+ 1 239.9842 -59.15 + 240.09 C19H12+ 3 240.0934 -13.96 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 1 242.0937 -15.47 + 243.08 C18H11O+ 1 243.0804 -1.82 + 244.08 C14H12O4+ 2 244.073 28.64 + 245.09 C18H13O+ 2 245.0961 -24.85 + 249.09 C17H13O2+ 2 249.091 -4.04 + 251.07 C16H11O3+ 1 251.0703 -1.08 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.09 C16H14O3+ 1 254.0937 -14.74 + 255.1 C16H15O3+ 1 255.1016 -6.16 + 256.11 C16H16O3+ 2 256.1094 2.36 + 257.1 C19H13O+ 1 257.0961 15.2 + 258.1 C19H14O+ 2 258.1039 -15.17 + 259.11 C19H15O+ 2 259.1117 -6.72 + 260.08 C18H12O2+ 2 260.0832 -12.23 + 261.1 C18H13O2+ 2 261.091 34.45 + 263.1 C18H15O2+ 2 263.1067 -25.3 + 264.12 C18H16O2+ 2 264.1145 20.9 + 265.1 C21H13+ 3 265.1012 -4.44 + 267.12 C14H19O5+ 2 267.1227 -10.11 + 268.09 C20H12O+ 1 268.0883 6.47 + 269.09 C20H13O+ 2 269.0961 -22.64 + 269.16 C18H21O2+ 2 269.1536 23.75 + 270.1 C20H14O+ 2 270.1039 -14.5 + 271.11 C20H15O+ 2 271.1117 -6.42 + 272.09 C19H12O2+ 2 272.0832 25.06 + 273.11 C16H17O4+ 1 273.1121 -7.82 + 274.11 C16H18O4+ 2 274.12 -36.34 + 275.11 C19H15O2+ 1 275.1067 12.15 + 276.11 C19H16O2+ 2 276.1145 -16.23 + 277.11 C15H17O5+ 2 277.1071 10.65 + 278.12 C15H18O5+ 2 278.1149 18.43 + 283.12 C21H15O+ 2 283.1117 29.17 + 284.12 C21H16O+ 2 284.1196 1.53 + 285.11 C17H17O4+ 1 285.1121 -7.49 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.12 C20H16O2+ 2 288.1145 19.15 + 289.12 C20H17O2+ 2 289.1223 -7.98 + 290.12 C16H18O5+ 2 290.1149 17.67 + 291.12 C16H19O5+ 2 291.1227 -9.27 + 292.11 C19H16O3+ 2 292.1094 2.07 + 293.11 C19H17O3+ 2 293.1172 -24.63 + 294.11 C22H14O+ 2 294.1039 20.68 + 296.09 C21H12O2+ 2 296.0832 23.03 + 297.09 C21H13O2+ 2 297.091 -3.39 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.12 C21H16O2+ 2 300.1145 18.39 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.13 C21H18O2+ 2 302.1301 -0.43 + 303.13 C17H19O5+ 2 303.1227 24.08 + 304.13 C17H20O5+ 3 304.1305 -1.73 + 305.12 C20H17O3+ 2 305.1172 9.11 + 306.12 C20H18O3+ 2 306.125 -16.48 + 307.12 C23H15O+ 2 307.1117 26.89 + 311.11 C22H15O2+ 3 311.1067 10.75 + 312.12 C22H16O2+ 2 312.1145 17.68 + 313.12 C22H17O2+ 2 313.1223 -7.37 + 314.11 C25H14+ 3 314.109 3.18 + 315.11 C25H15+ 3 315.1168 -21.66 + 316.14 C22H20O2+ 2 316.1458 -18.29 + 317.12 C21H17O3+ 3 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.14 C21H20O3+ 2 320.1407 -2.17 + 321.14 C21H21O3+ 2 321.1485 -26.53 + 322.12 C20H18O4+ 2 322.12 0.12 + 328.11 C22H16O3+ 2 328.1094 1.84 + 329.12 C22H17O3+ 3 329.1172 8.44 + 330.12 C22H18O3+ 2 330.125 -15.28 + 331.13 C22H19O3+ 3 331.1329 -8.67 + 332.13 C25H16O+ 2 332.1196 31.41 + 333.12 C25H17O+ 2 333.1274 -22.19 + 334.12 C21H18O4+ 2 334.12 0.12 + 335.13 C21H19O4+ 2 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 337.13 C24H17O2+ 2 337.1223 22.82 + 345.11 C22H17O4+ 3 345.1121 -6.19 + 346.11 C22H18O4+ 2 346.12 -28.78 + 347.13 C22H19O4+ 2 347.1278 6.38 + 348.14 C22H20O4+ 2 348.1356 12.61 + 349.14 C22H21O4+ 3 349.1434 -9.84 + 350.14 C25H18O2+ 2 350.1301 28.19 + 371.16 C25H23O3+ 2 371.1642 -11.24 + 395.16 C27H23O3+ 1 395.1642 -10.56 + 396.17 C27H24O3+ 1 396.172 -5.04 + 405.14 C28H21O3+ 1 405.1485 -21.03 + 412.14 C26H20O5+ 1 412.1305 22.99 + 423.16 C28H23O4+ 1 423.1591 2.16 + 424.17 C28H24O4+ 1 424.1669 7.28 + 426.14 C27H22O5+ 1 426.1462 -14.49 + 439.16 C28H23O5+ 1 439.154 13.66 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.17 C28H25O5+ 1 441.1697 0.79 +PK$NUM_PEAK: 201 +PK$PEAK: m/z int. rel.int. + 115.06 4 4 + 117.07 13 13 + 119.05 11 11 + 120.05 15 15 + 121.06 56 56 + 122.07 7 7 + 123.04 35 35 + 125.02 8 8 + 129.07 5 5 + 131.05 11 11 + 133.06 36 36 + 134.07 5 5 + 135.04 41 41 + 136.05 24 24 + 137.06 70 70 + 138.06 5 5 + 139.04 3 3 + 141.07 9 9 + 142.08 3 3 + 143.08 5 5 + 145.07 28 28 + 146.07 7 7 + 147.05 5 5 + 149.06 15 15 + 151.04 6 6 + 152.06 15 15 + 153.07 20 20 + 154.07 8 8 + 155.08 12 12 + 157.07 15 15 + 158.07 3 3 + 159.08 7 7 + 160.08 2 2 + 161.06 7 7 + 164.07 4 4 + 165.07 68 68 + 166.08 27 27 + 167.09 40 40 + 168.06 17 17 + 169.06 36 36 + 170.08 8 8 + 171.08 29 29 + 172.09 5 5 + 173.07 7 7 + 177.07 19 19 + 178.08 21 21 + 179.09 43 43 + 180.09 8 8 + 181.07 156 156 + 182.07 57 57 + 183.08 277 277 + 184.08 45 45 + 185.1 49 49 + 186.08 6 6 + 187.08 15 15 + 188.08 2 2 + 189.07 3 3 + 191.08 18 18 + 192.1 7 7 + 193.07 51 51 + 194.08 57 57 + 195.08 151 151 + 196.06 94 94 + 197.06 254 254 + 198.07 99 99 + 199.08 439 439 + 200.08 67 67 + 201.09 26 26 + 202.08 3 3 + 203.08 8 8 + 204.09 2 2 + 205.07 4 4 + 206.07 10 10 + 207.08 59 59 + 208.09 31 31 + 209.07 187 187 + 210.07 183 183 + 211.08 999 999 + 211.98 3 3 + 212.08 518 518 + 212.97 4 4 + 213.09 729 729 + 214.09 97 97 + 215.07 426 426 + 216.08 70 70 + 217.08 5 5 + 219.08 12 12 + 220.09 11 11 + 221.1 76 76 + 222.1 20 20 + 223.08 134 134 + 224.09 488 488 + 225.09 846 846 + 226.09 290 290 + 227.07 684 684 + 228.08 491 491 + 229.09 865 865 + 230.09 130 130 + 231.09 12 12 + 235.08 15 15 + 236.08 6 6 + 237.09 83 83 + 238.1 54 54 + 239.11 941 941 + 239.97 3 3 + 240.09 247 247 + 241.09 671 671 + 242.09 133 133 + 243.08 32 32 + 244.08 10 10 + 245.09 5 5 + 249.09 4 4 + 251.07 4 4 + 253.09 18 18 + 254.09 27 27 + 255.1 400 400 + 256.11 77 77 + 257.1 14 14 + 258.1 3 3 + 259.11 7 7 + 260.08 5 5 + 261.1 5 5 + 263.1 4 4 + 264.12 2 2 + 265.1 7 7 + 267.12 2 2 + 268.09 3 3 + 269.09 6 6 + 269.16 2 2 + 270.1 3 3 + 271.11 6 6 + 272.09 5 5 + 273.11 8 8 + 274.11 4 4 + 275.11 11 11 + 276.11 5 5 + 277.11 4 4 + 278.12 4 4 + 283.12 35 35 + 284.12 11 11 + 285.11 7 7 + 286.1 12 12 + 287.11 17 17 + 288.12 12 12 + 289.12 10 10 + 290.12 4 4 + 291.12 5 5 + 292.11 3 3 + 293.11 5 5 + 294.11 3 3 + 296.09 5 5 + 297.09 9 9 + 298.1 6 6 + 299.11 37 37 + 300.12 12 12 + 301.12 80 80 + 302.13 30 30 + 303.13 22 22 + 304.13 10 10 + 305.12 16 16 + 306.12 6 6 + 307.12 3 3 + 311.11 34 34 + 312.12 11 11 + 313.12 14 14 + 314.11 29 29 + 315.11 50 50 + 316.14 37 37 + 317.12 103 103 + 318.12 22 22 + 319.13 253 253 + 320.14 55 55 + 321.14 11 11 + 322.12 15 15 + 328.11 4 4 + 329.12 80 80 + 330.12 47 47 + 331.13 36 36 + 332.13 35 35 + 333.12 274 274 + 334.12 78 78 + 335.13 84 84 + 336.13 23 23 + 337.13 6 6 + 345.11 4 4 + 346.11 5 5 + 347.13 110 110 + 348.14 275 275 + 349.14 65 65 + 350.14 12 12 + 371.16 3 3 + 395.16 7 7 + 396.17 3 3 + 405.14 5 5 + 412.14 4 4 + 423.16 40 40 + 424.17 10 10 + 426.14 3 3 + 439.16 47 47 + 440.16 9 9 + 441.17 68 68 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011601.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011601.txt new file mode 100644 index 0000000..2c9e5b3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011601.txt @@ -0,0 +1,462 @@ +ACCESSION: MSBNK-IPB_Halle-PB011601 +RECORD_TITLE: (20S)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,20,24-tetrol; LC-ESI-QTOF; MS2; CE: 30.58772; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: (20S)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,20,24-tetrol +CH$NAME: Maruchantin E +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O5 +CH$EXACT_MASS: 440.162 +CH$SMILES: C1CC2=C(C=CC(=C2)O)C3=C(C=C(C[C@@H](C4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O)C=C3)O +CH$IUPAC: InChI=1S/C28H24O5/c29-21-7-11-23-19(15-21)5-1-17-2-8-22(9-3-17)33-28-16-20(6-12-25(28)30)26(31)13-18-4-10-24(23)27(32)14-18/h2-4,6-12,14-16,26,29-32H,1,5,13H2/t26-/m0/s1 +CH$LINK: PUBCHEM CID:101549217 +CH$LINK: INCHIKEY BTGPMKAMOFOWKF-SANMLTNESA-N +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.58772 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.273 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 441.1697 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.1697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-01t9-0291000000-80af9ea6bfb64c9d3a39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.04 C3H7O4+ 1 107.0339 57.13 + 115.05 C9H7+ 1 115.0542 -36.74 + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 1 119.0491 7.21 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.04 C3H8O5+ 1 124.0366 27.21 + 125.02 C6H5O3+ 1 125.0233 -26.56 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 130.07 C6H10O3+ 2 130.0624 58.08 + 131.05 C9H7O+ 1 131.0491 6.55 + 131.08 C10H11+ 1 131.0855 -42.16 + 132.05 C9H8O+ 1 132.057 -52.75 + 133.06 C9H9O+ 1 133.0648 -36.01 + 134.07 C9H10O+ 1 134.0726 -19.51 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 138.06 C8H10O2+ 2 138.0675 -54.55 + 139.03 C9H3N2+ 1 139.0291 6.66 + 141.07 C11H9+ 2 141.0699 0.87 + 142.07 C7H10O3+ 2 142.0624 53.18 + 144.06 C10H8O+ 1 144.057 21.06 + 145.06 C10H9O+ 1 145.0648 -33.03 + 146.07 C10H10O+ 1 146.0726 -17.91 + 147.05 C9H7O2+ 1 147.0441 40.42 + 149.06 C9H9O2+ 1 149.0597 1.97 + 151.05 C12H7+ 1 151.0542 -27.98 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 154.07 C8H10O3+ 2 154.0624 49.03 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.06 C11H9O+ 1 157.0648 -30.51 + 158.07 C11H10O+ 1 158.0726 -16.55 + 159.08 C11H11O+ 1 159.0804 -2.77 + 161.06 C10H9O2+ 1 161.0597 1.83 + 162.06 C10H10O2+ 2 162.0675 -46.47 + 163.05 C13H7+ 1 163.0542 -25.92 + 164.06 C13H8+ 2 164.0621 -12.51 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.08 C13H11+ 2 167.0855 -33.08 + 168.06 C12H8O+ 1 168.057 18.05 + 169.06 C12H9O+ 1 169.0648 -28.34 + 170.07 C12H10O+ 1 170.0726 -15.38 + 171.08 C12H11O+ 1 171.0804 -2.58 + 172.08 C8H12O4+ 2 172.073 40.62 + 173.06 C11H9O2+ 1 173.0597 1.7 + 173.09 C12H13O+ 2 173.0961 -35.19 + 176.06 C14H8+ 2 176.0621 -11.65 + 177.07 C14H9+ 2 177.0699 0.7 + 178.08 C14H10+ 2 178.0777 12.91 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.09 C14H12+ 2 180.0934 -18.61 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.09 C13H13O+ 2 185.0961 -32.91 + 186.08 C9H14O4+ 1 186.0887 -46.54 + 187.07 C12H11O2+ 2 187.0754 -28.63 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 189.06 C11H9O3+ 2 189.0546 28.45 + 191.08 C15H11+ 3 191.0855 -28.92 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.09 C11H13O3+ 2 193.0859 21.13 + 194.07 C14H10O+ 1 194.0726 -13.48 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.06 C13H8O2+ 1 196.0519 41.41 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.07 C13H11O2+ 2 199.0754 -26.9 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.09 C9H14O5+ 2 202.0836 31.79 + 203.08 C16H11+ 3 203.0855 -27.21 + 204.09 C16H12+ 3 204.0934 -16.42 + 205.07 C15H9O+ 1 205.0648 25.4 + 206.08 C15H10O+ 1 206.0726 35.83 + 207.08 C15H11O+ 1 207.0804 -2.13 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.07 C14H9O2+ 2 209.0597 49.24 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.09 C10H14O5+ 2 214.0836 30.01 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C13H12O3+ 1 216.0781 -37.47 + 217.08 C13H13O3+ 1 217.0859 -27.27 + 219.08 C16H11O+ 1 219.0804 -2.01 + 220.09 C16H12O+ 1 220.0883 7.88 + 221.1 C16H13O+ 1 221.0961 17.68 + 222.09 C12H14O4+ 1 222.0887 6.03 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.09 C11H14O5+ 2 226.0836 28.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.08 C14H13O3+ 1 229.0859 -25.84 + 230.09 C14H14O3+ 1 230.0937 -16.28 + 231.09 C17H11O+ 2 231.0804 41.36 + 234.08 C13H14O4+ 2 234.0887 -37 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.09 C19H12+ 3 240.0934 -13.96 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 1 242.0937 -15.47 + 243.08 C18H11O+ 1 243.0804 -1.82 + 244.08 C14H12O4+ 2 244.073 28.64 + 245.09 C18H13O+ 2 245.0961 -24.85 + 247.07 C17H11O2+ 2 247.0754 -21.68 + 249.09 C17H13O2+ 2 249.091 -4.04 + 251.1 C17H15O2+ 2 251.1067 -26.51 + 253.08 C16H13O3+ 1 253.0859 -23.39 + 254.09 C16H14O3+ 1 254.0937 -14.74 + 255.1 C16H15O3+ 1 255.1016 -6.16 + 256.1 C16H16O3+ 2 256.1094 -36.69 + 257.1 C19H13O+ 1 257.0961 15.2 + 258.1 C19H14O+ 2 258.1039 -15.17 + 259.1 C15H15O4+ 2 259.0965 13.56 + 260.1 C15H16O4+ 1 260.1043 -16.57 + 261.09 C18H13O2+ 2 261.091 -3.85 + 262.1 C18H14O2+ 1 262.0988 4.46 + 263.1 C18H15O2+ 2 263.1067 -25.3 + 265.1 C21H13+ 3 265.1012 -4.44 + 268.09 C20H12O+ 1 268.0883 6.47 + 269.09 C20H13O+ 2 269.0961 -22.64 + 270.1 C20H14O+ 2 270.1039 -14.5 + 271.11 C20H15O+ 2 271.1117 -6.42 + 272.09 C19H12O2+ 2 272.0832 25.06 + 273.12 C20H17O+ 2 273.1274 -27.06 + 274.13 C20H18O+ 2 274.1352 -19.03 + 275.11 C19H15O2+ 1 275.1067 12.15 + 276.11 C19H16O2+ 2 276.1145 -16.23 + 277.11 C15H17O5+ 2 277.1071 10.65 + 281.09 C21H13O+ 2 281.0961 -21.67 + 283.11 C21H15O+ 2 283.1117 -6.15 + 284.11 C17H16O4+ 2 284.1043 20.03 + 285.12 C21H17O+ 2 285.1274 -25.92 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.11 C20H16O2+ 2 288.1145 -15.55 + 289.11 C16H17O5+ 2 289.1071 10.2 + 290.11 C23H14+ 3 290.109 3.44 + 291.12 C16H19O5+ 2 291.1227 -9.27 + 293.1 C22H13O+ 2 293.0961 13.34 + 294.1 C22H14O+ 2 294.1039 -13.32 + 295.11 C22H15O+ 2 295.1117 -5.9 + 296.12 C22H16O+ 2 296.1196 1.46 + 297.09 C21H13O2+ 2 297.091 -3.39 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 2 300.1145 -14.93 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.13 C21H18O2+ 2 302.1301 -0.43 + 303.13 C17H19O5+ 2 303.1227 24.08 + 304.12 C24H16+ 3 304.1247 -15.3 + 305.11 C20H17O3+ 2 305.1172 -23.67 + 306.12 C20H18O3+ 2 306.125 -16.48 + 307.11 C23H15O+ 2 307.1117 -5.67 + 311.11 C22H15O2+ 3 311.1067 10.75 + 312.11 C22H16O2+ 2 312.1145 -14.36 + 313.12 C22H17O2+ 2 313.1223 -7.37 + 314.11 C25H14+ 3 314.109 3.18 + 315.1 C21H15O3+ 2 315.1016 -4.98 + 316.13 C18H20O5+ 3 316.1305 -1.66 + 317.12 C21H17O3+ 3 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.13 C24H16O+ 2 320.1196 32.59 + 321.13 C24H17O+ 3 321.1274 8.12 + 322.12 C20H18O4+ 2 322.12 0.12 + 327.1 C22H15O3+ 3 327.1016 -4.8 + 329.12 C22H17O3+ 3 329.1172 8.44 + 330.12 C22H18O3+ 2 330.125 -15.28 + 331.12 C25H15O+ 2 331.1117 24.94 + 332.14 C22H20O3+ 2 332.1407 -2.1 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.11 C21H18O4+ 2 334.12 -29.81 + 335.13 C21H19O4+ 2 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 345.11 C22H17O4+ 3 345.1121 -6.19 + 346.12 C22H18O4+ 2 346.12 0.11 + 347.13 C22H19O4+ 2 347.1278 6.38 + 348.13 C22H20O4+ 3 348.1356 -16.12 + 349.14 C22H21O4+ 3 349.1434 -9.84 + 350.14 C25H18O2+ 2 350.1301 28.19 + 395.17 C27H23O3+ 1 395.1642 14.75 + 396.16 C27H24O3+ 1 396.172 -30.28 + 405.15 C28H21O3+ 2 405.1485 3.65 + 411.15 C27H23O4+ 1 411.1591 -22.1 + 413.16 C27H25O4+ 2 413.1747 -35.66 + 423.16 C28H23O4+ 1 423.1591 2.16 + 424.16 C28H24O4+ 1 424.1669 -16.29 + 425.13 C27H21O5+ 1 425.1384 -19.64 + 439.15 C28H23O5+ 1 439.154 -9.11 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.17 C28H25O5+ 1 441.1697 0.79 + 443.17 C27H25NO5+ 1 443.1727 -6.15 +PK$NUM_PEAK: 207 +PK$PEAK: m/z int. rel.int. + 107.04 4 4 + 115.05 4 4 + 117.07 7 7 + 119.05 10 10 + 120.05 10 10 + 121.06 69 69 + 122.07 6 6 + 123.04 38 38 + 124.04 3 3 + 125.02 7 7 + 128.06 5 5 + 129.07 4 4 + 130.07 4 4 + 131.05 8 8 + 131.08 4 4 + 132.05 5 5 + 133.06 33 33 + 134.07 6 6 + 135.04 43 43 + 136.05 24 24 + 137.06 74 74 + 138.06 7 7 + 139.03 3 3 + 141.07 6 6 + 142.07 3 3 + 144.06 3 3 + 145.06 28 28 + 146.07 11 11 + 147.05 6 6 + 149.06 17 17 + 151.05 4 4 + 152.06 7 7 + 153.07 16 16 + 154.07 5 5 + 155.08 16 16 + 157.06 16 16 + 158.07 3 3 + 159.08 6 6 + 161.06 11 11 + 162.06 5 5 + 163.05 3 3 + 164.06 4 4 + 165.07 93 93 + 166.08 32 32 + 167.08 59 59 + 168.06 21 21 + 169.06 32 32 + 170.07 11 11 + 171.08 31 31 + 172.08 5 5 + 173.06 4 4 + 173.09 5 5 + 176.06 6 6 + 177.07 15 15 + 178.08 22 22 + 179.08 35 35 + 180.09 7 7 + 181.07 186 186 + 182.07 55 55 + 183.08 291 291 + 184.08 39 39 + 185.09 56 56 + 186.08 3 3 + 187.07 18 18 + 188.08 3 3 + 189.06 3 3 + 191.08 18 18 + 192.09 9 9 + 193.09 43 43 + 194.07 73 73 + 195.08 178 178 + 196.06 87 87 + 197.06 271 271 + 198.07 96 96 + 199.07 465 465 + 200.08 88 88 + 201.09 33 33 + 202.09 7 7 + 203.08 14 14 + 204.09 3 3 + 205.07 4 4 + 206.08 10 10 + 207.08 64 64 + 208.09 47 47 + 209.07 186 186 + 210.07 191 191 + 211.08 988 988 + 212.08 556 556 + 213.09 808 808 + 214.09 114 114 + 215.07 477 477 + 216.07 63 62 + 217.08 7 7 + 219.08 17 17 + 220.09 12 12 + 221.1 61 61 + 222.09 29 29 + 223.08 159 159 + 224.08 496 496 + 225.09 829 829 + 226.09 321 321 + 227.07 660 660 + 228.08 488 488 + 229.08 837 837 + 230.09 130 130 + 231.09 16 16 + 234.08 3 3 + 235.08 13 13 + 236.08 6 6 + 237.09 98 98 + 238.1 51 51 + 239.11 999 999 + 240.09 274 274 + 241.09 632 632 + 242.09 128 128 + 243.08 29 29 + 244.08 6 6 + 245.09 4 4 + 247.07 3 3 + 249.09 6 6 + 251.1 3 3 + 253.08 28 28 + 254.09 18 18 + 255.1 412 412 + 256.1 84 84 + 257.1 11 11 + 258.1 6 6 + 259.1 6 6 + 260.1 4 4 + 261.09 5 5 + 262.1 5 5 + 263.1 5 5 + 265.1 7 7 + 268.09 4 4 + 269.09 13 13 + 270.1 4 4 + 271.11 5 5 + 272.09 6 6 + 273.12 15 15 + 274.13 4 4 + 275.11 8 8 + 276.11 3 3 + 277.11 5 5 + 281.09 4 4 + 283.11 31 31 + 284.11 9 9 + 285.12 7 7 + 286.1 15 15 + 287.11 24 24 + 288.11 12 12 + 289.11 12 12 + 290.11 3 3 + 291.12 8 8 + 293.1 8 8 + 294.1 5 5 + 295.11 5 5 + 296.12 4 4 + 297.09 8 8 + 298.1 5 5 + 299.11 36 36 + 300.11 12 12 + 301.12 85 85 + 302.13 29 29 + 303.13 31 31 + 304.12 7 7 + 305.11 16 16 + 306.12 6 6 + 307.11 4 4 + 311.11 34 34 + 312.11 16 16 + 313.12 19 19 + 314.11 17 17 + 315.1 56 56 + 316.13 38 38 + 317.12 86 86 + 318.12 24 24 + 319.13 243 243 + 320.13 71 71 + 321.13 12 12 + 322.12 7 7 + 327.1 4 4 + 329.12 63 62 + 330.12 54 54 + 331.12 47 47 + 332.14 38 38 + 333.11 299 299 + 334.11 76 76 + 335.13 119 119 + 336.13 23 23 + 345.11 3 3 + 346.12 4 4 + 347.13 130 130 + 348.13 306 306 + 349.14 77 77 + 350.14 12 12 + 395.17 8 8 + 396.16 3 3 + 405.15 4 4 + 411.15 3 3 + 413.16 4 4 + 423.16 46 46 + 424.16 7 7 + 425.13 3 3 + 439.15 40 40 + 440.16 18 18 + 441.17 86 86 + 443.17 4 4 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011701.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011701.txt new file mode 100644 index 0000000..eb2b4dc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011701.txt @@ -0,0 +1,521 @@ +ACCESSION: MSBNK-IPB_Halle-PB011701 +RECORD_TITLE: Marchantin E; LC-ESI-QTOF; MS2; CE: 32.838515; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Marchantin E +CH$NAME: 8-methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C29H26O6 +CH$EXACT_MASS: 470.173 +CH$SMILES: COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=C(C(=CC1=C5)O)O)C=CC=C3O +CH$IUPAC: InChI=1S/C29H26O6/c1-33-26-15-19-4-2-6-23(14-19)35-29-20(5-3-7-24(29)30)11-8-18-9-12-22(13-10-18)34-27-17-21(26)16-25(31)28(27)32/h2-7,9-10,12-14,16-17,26,30-32H,8,11,15H2,1H3 +CH$LINK: PUBCHEM CID:5319274 +CH$LINK: INCHIKEY FMXHHHCREWAZNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4477610 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 32.838515 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.297 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 471.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 471.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-00ou-0191000000-79f92a21d26002d7667f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 2 107.0491 8.02 + 115.05 C9H7+ 1 115.0542 -36.74 + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 2 119.0491 7.21 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.04 C7H6O2+ 1 122.0362 30.89 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.05 C7H8O2+ 1 124.0519 -15.16 + 125.02 C6H5O3+ 1 125.0233 -26.56 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 131.05 C9H7O+ 2 131.0491 6.55 + 133.03 C8H5O2+ 1 133.0284 11.98 + 133.06 C9H9O+ 1 133.0648 -36.01 + 134.03 C8H6O2+ 1 134.0362 -46.49 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 138.06 C8H10O2+ 2 138.0675 -54.55 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 144.06 C3H12O6+ 2 144.0628 -19.71 + 145.06 C10H9O+ 1 145.0648 -33.03 + 147.05 C9H7O2+ 1 147.0441 40.42 + 149.06 C9H9O2+ 1 149.0597 1.97 + 150.07 C9H10O2+ 1 150.0675 16.45 + 151.07 C9H11O2+ 1 151.0754 -35.45 + 152.07 C5H12O5+ 1 152.0679 13.65 + 153.06 C8H9O3+ 1 153.0546 35.15 + 154.07 C8H10O3+ 2 154.0624 49.03 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.07 C4H13O6+ 2 157.0707 -4.23 + 159.08 C11H11O+ 2 159.0804 -2.77 + 161.06 C10H9O2+ 1 161.0597 1.83 + 162.07 C10H10O2+ 1 162.0675 15.23 + 163.07 C10H11O2+ 1 163.0754 -32.84 + 165.07 C13H9+ 2 165.0699 0.75 + 166.07 C9H10O3+ 2 166.0624 45.49 + 167.08 C13H11+ 2 167.0855 -33.08 + 168.06 C5H12O6+ 2 168.0628 -16.9 + 169.06 C12H9O+ 1 169.0648 -28.34 + 170.07 C12H10O+ 2 170.0726 -15.38 + 171.08 C12H11O+ 2 171.0804 -2.58 + 175.08 C11H11O2+ 1 175.0754 26.53 + 176.08 C11H12O2+ 1 176.0832 -18.07 + 177.06 C14H9+ 2 177.0699 -55.78 + 177.07 C14H9+ 2 177.0699 0.7 + 178.07 C10H10O3+ 2 178.0624 42.43 + 179.09 C7H15O5+ 2 179.0914 -7.82 + 180.09 C14H12+ 2 180.0934 -18.61 + 181.07 C6H13O6+ 2 181.0707 -3.67 + 182.07 C13H10O+ 2 182.0726 -14.37 + 183.08 C13H11O+ 2 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.07 C9H13O4+ 2 185.0808 -58.54 + 185.09 C9H13O4+ 2 185.0808 49.52 + 186.07 C12H10O2+ 1 186.0675 13.27 + 187.08 C12H11O2+ 1 187.0754 24.82 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 190.07 C11H10O3+ 2 190.0624 39.75 + 191.08 C15H11+ 3 191.0855 -28.92 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.07 C7H13O6+ 2 193.0707 -3.44 + 194.07 C14H10O+ 2 194.0726 -13.48 + 195.08 C14H11O+ 2 195.0804 -2.26 + 196.05 C13H8O2+ 1 196.0519 -9.59 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.07 C13H11O2+ 2 199.0754 -26.9 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.1 C13H14O2+ 1 202.0988 5.78 + 203.08 C16H11+ 3 203.0855 -27.21 + 207.08 C15H11O+ 2 207.0804 -2.13 + 208.09 C15H12O+ 2 208.0883 8.33 + 209.07 C14H9O2+ 2 209.0597 49.24 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 213.06 C13H9O3+ 2 213.0546 25.25 + 214.07 C13H10O3+ 2 214.0624 35.29 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.08 C13H12O3+ 1 216.0781 8.81 + 217.09 C17H13+ 2 217.1012 -51.48 + 217.1 C17H13+ 2 217.1012 -5.42 + 218.08 C9H14O6+ 2 218.0785 6.93 + 219.08 C16H11O+ 2 219.0804 -2.01 + 220.09 C16H12O+ 2 220.0883 7.88 + 221.1 C9H17O6+ 2 221.102 -8.89 + 222.07 C15H10O2+ 1 222.0675 11.12 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.09 C11H14O5+ 2 226.0836 28.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 227.97 C11O6+ 1 227.9689 4.65 + 228.08 C14H12O3+ 2 228.0781 8.35 + 228.98 C11HO6+ 2 228.9768 14.13 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 2 230.0937 -16.28 + 231.09 C10H15O6+ 3 231.0863 15.95 + 232.1 C10H16O6+ 3 232.0941 25.25 + 233.09 C17H13O+ 3 233.0961 -26.13 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 236.15 C18H20+ 3 236.156 -25.2 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.07 C15H11O3+ 1 239.0703 -1.13 + 240.08 C15H12O3+ 2 240.0781 7.93 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 2 242.0937 -15.47 + 243.1 C15H15O3+ 2 243.1016 -6.46 + 244.1 C11H16O6+ 3 244.0941 24.01 + 245.1 C11H17O6+ 2 245.102 -8.02 + 246.11 C11H18O6+ 2 246.1098 0.85 + 247.08 C17H11O2+ 1 247.0754 18.8 + 249.09 C17H13O2+ 2 249.091 -4.04 + 251.1 C17H15O2+ 2 251.1067 -26.51 + 252.08 C16H12O3+ 2 252.0781 7.55 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254 C17H2O3+ 2 253.9998 0.61 + 254.09 C16H14O3+ 2 254.0937 -14.74 + 255.1 C16H15O3+ 2 255.1016 -6.16 + 256.1 C12H16O6+ 3 256.0941 22.88 + 257.11 C16H17O3+ 3 257.1172 -28.08 + 258.1 C19H14O+ 3 258.1039 -15.17 + 259.12 C12H19O6+ 3 259.1176 9.21 + 260.12 C19H16O+ 2 260.1196 1.67 + 261.13 C19H17O+ 2 261.1274 9.99 + 262.14 C12H22O6+ 2 262.1411 -4.16 + 263.1 C18H15O2+ 2 263.1067 -25.3 + 264.08 C17H12O3+ 2 264.0781 7.21 + 265.09 C17H13O3+ 2 265.0859 15.39 + 266.1 C17H14O3+ 3 266.0937 23.5 + 267.1 C17H15O3+ 2 267.1016 -5.88 + 268.1 C13H16O6+ 3 268.0941 21.86 + 268.97 C13HO7+ 1 268.9717 -6.24 + 269.12 C17H17O3+ 2 269.1172 10.33 + 270.12 C17H18O3+ 3 270.125 -18.68 + 271.11 C20H15O+ 3 271.1117 -6.42 + 272.1 C16H16O4+ 1 272.1043 -15.84 + 273.12 C20H17O+ 3 273.1274 -27.06 + 274.12 C16H18O4+ 2 274.12 0.14 + 275.11 C19H15O2+ 1 275.1067 12.15 + 277.1 C22H13+ 3 277.1012 -4.25 + 279.1 C18H15O3+ 2 279.1016 -5.63 + 281.09 C21H13O+ 3 281.0961 -21.67 + 281.11 C14H17O6+ 3 281.102 28.59 + 282.1 C21H14O+ 3 282.1039 -13.88 + 282.19 C16H26O4+ 2 282.1826 26.36 + 283.11 C21H15O+ 3 283.1117 -6.15 + 284.1 C17H16O4+ 2 284.1043 -15.17 + 285.1 C20H13O2+ 2 285.091 31.55 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.1 C20H15O2+ 2 287.1067 -23.18 + 288.11 C20H16O2+ 2 288.1145 -15.55 + 289.11 C16H17O5+ 2 289.1071 10.2 + 290.12 C16H18O5+ 2 290.1149 17.67 + 291.11 C23H15+ 3 291.1168 -23.45 + 293.11 C19H17O3+ 3 293.1172 -24.63 + 295.11 C22H15O+ 3 295.1117 -5.9 + 297.1 C21H13O2+ 2 297.091 30.27 + 298.1 C21H14O2+ 2 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 2 300.1145 -14.93 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.12 C17H18O5+ 2 302.1149 16.96 + 303.1 C20H15O3+ 3 303.1016 -5.18 + 304.11 C20H16O3+ 3 304.1094 1.99 + 305.12 C20H17O3+ 3 305.1172 9.11 + 307.13 C20H19O3+ 4 307.1329 -9.35 + 309.1 C22H13O2+ 2 309.091 29.1 + 311.11 C22H15O2+ 3 311.1067 10.75 + 312.11 C22H16O2+ 2 312.1145 -14.36 + 313.1 C18H17O5+ 3 313.1071 -22.52 + 313.11 C18H17O5+ 2 313.1071 9.42 + 314.11 C18H18O5+ 3 314.1149 -15.52 + 314.12 C18H18O5+ 2 314.1149 16.32 + 315.1 C21H15O3+ 3 315.1016 -4.98 + 316.11 C21H16O3+ 3 316.1094 1.91 + 317.12 C21H17O3+ 4 317.1172 8.76 + 318.12 C21H18O3+ 3 318.125 -15.86 + 319.13 C21H19O3+ 4 319.1329 -9 + 320.14 C21H20O3+ 3 320.1407 -2.17 + 321.13 C24H17O+ 4 321.1274 8.12 + 327.1 C22H15O3+ 4 327.1016 -4.8 + 328.11 C22H16O3+ 3 328.1094 1.84 + 329.12 C22H17O3+ 4 329.1172 8.44 + 330.11 C18H18O6+ 3 330.1098 0.64 + 330.12 C22H18O3+ 3 330.125 -15.28 + 331.11 C25H15O+ 3 331.1117 -5.26 + 332.13 C18H20O6+ 3 332.1254 13.73 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.12 C21H18O4+ 2 334.12 0.12 + 335.13 C21H19O4+ 3 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 337.13 C24H17O2+ 2 337.1223 22.82 + 344.11 C22H16O4+ 3 344.1043 16.53 + 345.11 C22H17O4+ 3 345.1121 -6.19 + 346.13 C26H18O+ 3 346.1352 -15.07 + 347.13 C22H19O4+ 3 347.1278 6.38 + 348.13 C22H20O4+ 3 348.1356 -16.12 + 349.14 C22H21O4+ 3 349.1434 -9.84 + 350.15 C22H22O4+ 3 350.1513 -3.6 + 351.15 C22H23O4+ 2 351.1591 -25.87 + 359.13 C23H19O4+ 3 359.1278 6.17 + 360.14 C23H20O4+ 3 360.1356 12.19 + 361.13 C26H17O2+ 2 361.1223 21.31 + 362.12 C26H18O2+ 2 362.1301 -27.98 + 362.15 C26H18O2+ 3 362.1301 54.87 + 363.12 C22H19O5+ 4 363.1227 -7.44 + 364.13 C22H20O5+ 4 364.1305 -1.44 + 365.14 C22H21O5+ 3 365.1384 4.52 + 375.11 C26H15O3+ 2 375.1016 22.47 + 376.13 C23H20O5+ 3 376.1305 -1.4 + 377.14 C23H21O5+ 2 377.1384 4.37 + 378.15 C23H22O5+ 2 378.1462 10.11 + 379.15 C23H23O5+ 3 379.154 -10.55 + 380.15 C26H20O3+ 2 380.1407 24.48 + 383.16 C26H23O3+ 3 383.1642 -10.89 + 393.15 C27H21O3+ 3 393.1485 3.76 + 421.14 C28H21O4+ 2 421.1434 -8.16 + 422.15 C28H22O4+ 2 422.1513 -2.99 + 423.16 C28H23O4+ 2 423.1591 2.16 + 425.17 C28H25O4+ 1 425.1747 -11.14 + 435.16 C29H23O4+ 2 435.1591 2.1 + 437.14 C28H21O5+ 1 437.1384 3.77 + 438.15 C28H22O5+ 1 438.1462 8.73 + 439.15 C28H23O5+ 1 439.154 -9.11 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 453.17 C29H25O5+ 1 453.1697 0.77 + 454.17 C29H26O5+ 1 454.1775 -16.46 + 469.17 C29H25O6+ 1 469.1646 11.58 + 470.17 C29H26O6+ 1 470.1724 -5.08 + 471.18 C29H27O6+ 1 471.1802 -0.46 +PK$NUM_PEAK: 236 +PK$PEAK: m/z int. rel.int. + 107.05 3 3 + 115.05 3 3 + 117.07 8 8 + 119.05 8 8 + 121.06 29 29 + 122.04 5 5 + 123.04 26 26 + 124.05 8 8 + 125.02 3 3 + 128.06 3 3 + 129.07 5 5 + 131.05 10 10 + 133.03 10 10 + 133.06 9 9 + 134.03 5 5 + 135.04 46 46 + 136.05 39 39 + 137.06 186 186 + 138.06 12 12 + 139.04 9 9 + 141.07 4 4 + 144.06 3 3 + 145.06 7 7 + 147.05 4 4 + 149.06 32 32 + 150.07 25 25 + 151.07 64 64 + 152.07 10 10 + 153.06 25 25 + 154.07 5 5 + 155.08 13 13 + 157.07 8 8 + 159.08 5 5 + 161.06 4 4 + 162.07 5 5 + 163.07 8 8 + 165.07 58 58 + 166.07 16 16 + 167.08 24 24 + 168.06 25 25 + 169.06 41 41 + 170.07 8 8 + 171.08 14 14 + 175.08 9 9 + 176.08 3 3 + 177.06 3 3 + 177.07 6 6 + 178.07 10 10 + 179.09 24 24 + 180.09 6 6 + 181.07 119 119 + 182.07 39 39 + 183.08 238 238 + 184.08 38 38 + 185.07 3 3 + 185.09 10 10 + 186.07 3 3 + 187.08 13 13 + 188.08 3 3 + 190.07 3 3 + 191.08 28 28 + 192.09 7 7 + 193.07 30 30 + 194.07 38 38 + 195.08 87 87 + 196.05 260 260 + 197.06 179 179 + 198.07 34 34 + 199.07 107 107 + 200.08 31 31 + 201.09 23 23 + 202.1 3 3 + 203.08 3 3 + 207.08 34 34 + 208.09 20 20 + 209.07 179 179 + 210.07 133 133 + 211.08 649 649 + 212.08 156 156 + 213.06 112 112 + 214.07 47 47 + 215.07 468 468 + 216.08 70 70 + 217.09 10 10 + 217.1 7 7 + 218.08 3 3 + 219.08 26 26 + 220.09 15 15 + 221.1 7 7 + 222.07 43 43 + 223.08 134 134 + 224.08 72 72 + 225.09 174 174 + 226.09 200 200 + 227.07 711 711 + 227.97 3 3 + 228.08 336 336 + 228.98 3 3 + 229.09 999 999 + 230.09 162 162 + 231.09 23 23 + 232.1 3 3 + 233.09 3 3 + 235.08 13 13 + 236.08 9 9 + 236.15 19 19 + 237.09 174 174 + 238.1 88 88 + 239.07 161 161 + 240.08 250 250 + 241.09 791 791 + 242.09 254 254 + 243.1 406 406 + 244.1 72 72 + 245.1 8 8 + 246.11 2 2 + 247.08 4 4 + 249.09 4 4 + 251.1 13 13 + 252.08 4 4 + 253.09 93 93 + 254 2 2 + 254.09 803 803 + 255.1 702 702 + 256.1 117 117 + 257.11 47 47 + 258.1 12 12 + 259.12 137 137 + 260.12 17 17 + 261.13 15 15 + 262.14 2 2 + 263.1 2 2 + 264.08 2 2 + 265.09 8 8 + 266.1 4 4 + 267.1 10 10 + 268.1 4 4 + 268.97 2 2 + 269.12 831 831 + 270.12 147 147 + 271.11 35 35 + 272.1 4 4 + 273.12 7 7 + 274.12 2 2 + 275.11 7 7 + 277.1 3 3 + 279.1 6 6 + 281.09 3 3 + 281.11 2 2 + 282.1 2 2 + 282.19 8 8 + 283.11 12 12 + 284.1 5 5 + 285.1 8 8 + 286.1 12 12 + 287.1 18 18 + 288.11 6 6 + 289.11 8 8 + 290.12 4 4 + 291.11 6 6 + 293.11 2 2 + 295.11 2 2 + 297.1 5 5 + 298.1 7 7 + 299.11 51 51 + 300.11 20 20 + 301.12 33 33 + 302.12 5 5 + 303.1 17 17 + 304.11 6 6 + 305.12 9 9 + 307.13 3 3 + 309.1 4 4 + 311.11 13 13 + 312.11 4 4 + 313.1 8 8 + 313.11 6 6 + 314.11 14 14 + 314.12 4 4 + 315.1 31 31 + 316.11 13 13 + 317.12 58 58 + 318.12 17 17 + 319.13 21 21 + 320.14 6 6 + 321.13 4 4 + 327.1 12 12 + 328.11 4 4 + 329.12 29 29 + 330.11 9 9 + 330.12 3 3 + 331.11 39 39 + 332.13 34 34 + 333.11 103 103 + 334.12 29 29 + 335.13 158 158 + 336.13 32 32 + 337.13 6 6 + 344.11 9 9 + 345.11 33 33 + 346.13 26 26 + 347.13 58 58 + 348.13 19 19 + 349.14 30 30 + 350.15 15 15 + 351.15 3 3 + 359.13 15 15 + 360.14 20 20 + 361.13 10 10 + 362.12 5 5 + 362.15 3 3 + 363.12 139 139 + 364.13 33 33 + 365.14 23 23 + 375.11 3 3 + 376.13 3 3 + 377.14 44 44 + 378.15 84 84 + 379.15 21 21 + 380.15 3 3 + 383.16 2 2 + 393.15 5 5 + 421.14 12 12 + 422.15 4 4 + 423.16 5 5 + 425.17 4 4 + 435.16 3 3 + 437.14 3 3 + 438.15 4 4 + 439.15 32 32 + 440.16 17 17 + 453.17 20 20 + 454.17 6 6 + 469.17 8 8 + 470.17 3 3 + 471.18 27 27 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011801.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011801.txt new file mode 100644 index 0000000..e43c459 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011801.txt @@ -0,0 +1,488 @@ +ACCESSION: MSBNK-IPB_Halle-PB011801 +RECORD_TITLE: (20S)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,20,24-tetrol; LC-ESI-QTOF; MS2; CE: 30.58772; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: (20S)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,20,24-tetrol +CH$NAME: Maruchantin E +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O5 +CH$EXACT_MASS: 440.162 +CH$SMILES: C1CC2=C(C=CC(=C2)O)C3=C(C=C(C[C@@H](C4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O)C=C3)O +CH$IUPAC: InChI=1S/C28H24O5/c29-21-7-11-23-19(15-21)5-1-17-2-8-22(9-3-17)33-28-16-20(6-12-25(28)30)26(31)13-18-4-10-24(23)27(32)14-18/h2-4,6-12,14-16,26,29-32H,1,5,13H2/t26-/m0/s1 +CH$LINK: PUBCHEM CID:101549217 +CH$LINK: INCHIKEY BTGPMKAMOFOWKF-SANMLTNESA-N +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.58772 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.517 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 441.1697 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.1697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-01t9-0291000000-39d565a15ebe3a39cc79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 1 107.0491 8.02 + 115.06 C2H11O5+ 2 115.0601 -0.87 + 117.07 C9H9+ 2 117.0699 1.05 + 119.05 C8H7O+ 1 119.0491 7.21 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 124.04 C3H8O5+ 1 124.0366 27.21 + 125.02 C6H5O3+ 1 125.0233 -26.56 + 127.05 C10H7+ 1 127.0542 -33.27 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 2 129.0699 0.96 + 130.07 C6H10O3+ 2 130.0624 58.08 + 131.05 C9H7O+ 1 131.0491 6.55 + 133.06 C9H9O+ 1 133.0648 -36.01 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 139.04 C7H7O3+ 1 139.039 7.4 + 140.05 C7H8O3+ 1 140.0468 22.88 + 141.07 C11H9+ 2 141.0699 0.87 + 143.08 C11H11+ 1 143.0855 -38.63 + 144.06 C10H8O+ 1 144.057 21.06 + 145.06 C10H9O+ 1 145.0648 -33.03 + 146.07 C10H10O+ 1 146.0726 -17.91 + 147.04 C9H7O2+ 1 147.0441 -27.58 + 149.06 C9H9O2+ 1 149.0597 1.97 + 151.04 C8H7O3+ 1 151.039 6.82 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 154.07 C8H10O3+ 2 154.0624 49.03 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.07 C11H9O+ 1 157.0648 33.16 + 158.07 C11H10O+ 1 158.0726 -16.55 + 159.08 C11H11O+ 1 159.0804 -2.77 + 161.06 C10H9O2+ 1 161.0597 1.83 + 163.07 C10H11O2+ 1 163.0754 -32.84 + 164.07 C6H12O5+ 1 164.0679 12.65 + 165.07 C13H9+ 2 165.0699 0.75 + 166.08 C13H10+ 2 166.0777 13.84 + 167.08 C13H11+ 2 167.0855 -33.08 + 168.08 C9H12O3+ 1 168.0781 11.33 + 169.06 C12H9O+ 1 169.0648 -28.34 + 170.07 C12H10O+ 1 170.0726 -15.38 + 171.08 C12H11O+ 1 171.0804 -2.58 + 172.09 C12H12O+ 1 172.0883 10.07 + 173.06 C11H9O2+ 1 173.0597 1.7 + 175.07 C11H11O2+ 2 175.0754 -30.59 + 176.06 C14H8+ 2 176.0621 -11.65 + 177.07 C14H9+ 2 177.0699 0.7 + 178.08 C14H10+ 2 178.0777 12.91 + 179.09 C7H15O5+ 2 179.0914 -7.82 + 180.1 C7H16O5+ 2 180.0992 4.3 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.1 C13H13O+ 1 185.0961 21.12 + 186.1 C13H14O+ 1 186.1039 -21.04 + 187.07 C12H11O2+ 2 187.0754 -28.63 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 189.08 C8H13O5+ 2 189.0757 22.48 + 190.08 C15H10+ 2 190.0777 12.09 + 191.09 C8H15O5+ 2 191.0914 -7.33 + 192.09 C15H12+ 2 192.0934 -17.45 + 193.09 C11H13O3+ 2 193.0859 21.13 + 194.08 C14H10O+ 1 194.0726 38.05 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.09 C14H12O+ 1 196.0883 8.84 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.09 C9H14O5+ 2 202.0836 31.79 + 203.08 C16H11+ 3 203.0855 -27.21 + 204.09 C16H12+ 3 204.0934 -16.42 + 205.07 C15H9O+ 1 205.0648 25.4 + 206.07 C15H10O+ 1 206.0726 -12.7 + 207.08 C15H11O+ 1 207.0804 -2.13 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.09 C15H13O+ 2 209.0961 -29.13 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 212.98 C11HO5+ 1 212.9818 -8.68 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.09 C10H14O5+ 2 214.0836 30.01 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C13H12O3+ 1 216.0781 -37.47 + 217.08 C13H13O3+ 1 217.0859 -27.27 + 219.08 C16H11O+ 1 219.0804 -2.01 + 220.09 C16H12O+ 1 220.0883 7.88 + 221.1 C16H13O+ 1 221.0961 17.68 + 222.1 C16H14O+ 2 222.1039 -17.63 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.07 C14H10O3+ 2 226.0624 33.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 230.09 C14H14O3+ 1 230.0937 -16.28 + 231.09 C17H11O+ 2 231.0804 41.36 + 233.09 C17H13O+ 2 233.0961 -26.13 + 235.08 C16H11O2+ 1 235.0754 19.76 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.09 C19H12+ 3 240.0934 -13.96 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 1 242.0937 -15.47 + 243.07 C14H11O4+ 2 243.0652 19.81 + 244.07 C14H12O4+ 1 244.073 -12.33 + 245.08 C14H13O4+ 1 245.0808 -3.41 + 246.08 C14H14O4+ 2 246.0887 -35.19 + 246.11 C18H14O+ 1 246.1039 24.72 + 247.1 C14H15O4+ 2 247.0965 14.22 + 248.19 C16H24O2+ 1 248.1771 52.05 + 249.09 C17H13O2+ 2 249.091 -4.04 + 250.1 C17H14O2+ 1 250.0988 4.67 + 251.09 C13H15O5+ 2 251.0914 -5.58 + 252.08 C16H12O3+ 2 252.0781 7.55 + 252.09 C20H12+ 3 252.0934 -13.3 + 253.09 C16H13O3+ 2 253.0859 16.12 + 254.09 C16H14O3+ 1 254.0937 -14.74 + 255.1 C16H15O3+ 1 255.1016 -6.16 + 256.11 C16H16O3+ 2 256.1094 2.36 + 257.1 C19H13O+ 1 257.0961 15.2 + 258.1 C19H14O+ 2 258.1039 -15.17 + 259.11 C19H15O+ 2 259.1117 -6.72 + 261.1 C18H13O2+ 2 261.091 34.45 + 262.1 C18H14O2+ 1 262.0988 4.46 + 263.1 C18H15O2+ 2 263.1067 -25.3 + 265.1 C21H13+ 3 265.1012 -4.44 + 267.1 C17H15O3+ 1 267.1016 -5.88 + 268.09 C20H12O+ 1 268.0883 6.47 + 269.1 C20H13O+ 1 269.0961 14.52 + 271.11 C20H15O+ 2 271.1117 -6.42 + 272.12 C20H16O+ 2 272.1196 1.59 + 273.12 C20H17O+ 2 273.1274 -27.06 + 274.12 C16H18O4+ 2 274.12 0.14 + 275.11 C19H15O2+ 1 275.1067 12.15 + 276.12 C19H16O2+ 2 276.1145 19.99 + 277.12 C19H17O2+ 2 277.1223 -8.32 + 281.1 C21H13O+ 1 281.0961 13.9 + 283.11 C21H15O+ 2 283.1117 -6.15 + 284.1 C17H16O4+ 2 284.1043 -15.17 + 285.1 C20H13O2+ 2 285.091 31.55 + 286.1 C20H14O2+ 2 286.0988 4.09 + 287.11 C20H15O2+ 1 287.1067 11.65 + 288.11 C20H16O2+ 2 288.1145 -15.55 + 289.12 C20H17O2+ 2 289.1223 -7.98 + 290.13 C20H18O2+ 2 290.1301 -0.45 + 291.12 C16H19O5+ 2 291.1227 -9.27 + 291.14 C16H19O5+ 2 291.1227 59.42 + 293.11 C19H17O3+ 2 293.1172 -24.63 + 295.11 C22H15O+ 2 295.1117 -5.9 + 296.12 C22H16O+ 2 296.1196 1.46 + 297.09 C21H13O2+ 2 297.091 -3.39 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.1 C17H16O5+ 3 300.0992 2.58 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.12 C17H18O5+ 2 302.1149 16.96 + 303.13 C17H19O5+ 2 303.1227 24.08 + 304.13 C17H20O5+ 3 304.1305 -1.73 + 305.12 C20H17O3+ 2 305.1172 9.11 + 306.12 C20H18O3+ 2 306.125 -16.48 + 307.13 C20H19O3+ 3 307.1329 -9.35 + 308.14 C20H20O3+ 2 308.1407 -2.26 + 311.11 C22H15O2+ 3 311.1067 10.75 + 312.11 C22H16O2+ 2 312.1145 -14.36 + 313.12 C22H17O2+ 2 313.1223 -7.37 + 314.1 C21H14O3+ 3 314.0937 19.91 + 315.11 C25H15+ 3 315.1168 -21.66 + 316.14 C22H20O2+ 2 316.1458 -18.29 + 317.12 C21H17O3+ 3 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.13 C24H16O+ 2 320.1196 32.59 + 321.12 C24H17O+ 2 321.1274 -23.02 + 322.12 C20H18O4+ 2 322.12 0.12 + 327.09 C25H11O+ 2 327.0804 29.22 + 327.1 C22H15O3+ 3 327.1016 -4.8 + 328.11 C22H16O3+ 2 328.1094 1.84 + 329.12 C22H17O3+ 3 329.1172 8.44 + 330.12 C22H18O3+ 2 330.125 -15.28 + 331.13 C22H19O3+ 3 331.1329 -8.67 + 332.14 C22H20O3+ 2 332.1407 -2.1 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.12 C21H18O4+ 2 334.12 0.12 + 335.13 C21H19O4+ 2 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 337.13 C24H17O2+ 2 337.1223 22.82 + 345.11 C22H17O4+ 3 345.1121 -6.19 + 346.12 C22H18O4+ 2 346.12 0.11 + 347.13 C22H19O4+ 2 347.1278 6.38 + 348.13 C22H20O4+ 3 348.1356 -16.12 + 349.14 C22H21O4+ 3 349.1434 -9.84 + 350.14 C25H18O2+ 2 350.1301 28.19 + 363.13 C22H19O5+ 2 363.1227 20.1 + 377.16 C27H21O2+ 3 377.1536 16.95 + 381.15 C26H21O3+ 2 381.1485 3.88 + 393.15 C27H21O3+ 2 393.1485 3.76 + 395.16 C27H23O3+ 1 395.1642 -10.56 + 396.18 C27H24O3+ 1 396.172 20.2 + 397.16 C26H21O4+ 2 397.1434 41.71 + 405.15 C28H21O3+ 2 405.1485 3.65 + 406.15 C28H22O3+ 1 406.1563 -15.62 + 411.16 C27H23O4+ 1 411.1591 2.22 + 413.17 C27H25O4+ 1 413.1747 -11.46 + 414.17 C26H22O5+ 1 414.1462 57.53 + 423.16 C28H23O4+ 1 423.1591 2.16 + 424.16 C28H24O4+ 1 424.1669 -16.29 + 425.16 C28H25O4+ 2 425.1747 -34.66 + 439.16 C28H23O5+ 1 439.154 13.66 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.17 C28H25O5+ 1 441.1697 0.79 +PK$NUM_PEAK: 220 +PK$PEAK: m/z int. rel.int. + 107.05 7 7 + 115.06 3 3 + 117.07 6 6 + 119.05 16 16 + 120.05 12 12 + 121.06 100 100 + 122.07 10 10 + 123.04 34 34 + 124.04 3 3 + 125.02 7 7 + 127.05 2 2 + 128.06 3 3 + 129.07 6 6 + 130.07 3 3 + 131.05 12 12 + 133.06 19 19 + 135.04 53 53 + 136.05 19 19 + 137.06 19 19 + 139.04 4 4 + 140.05 2 2 + 141.07 5 5 + 143.08 5 5 + 144.06 2 2 + 145.06 22 22 + 146.07 3 3 + 147.04 5 5 + 149.06 10 10 + 151.04 9 9 + 152.06 9 9 + 153.07 12 12 + 154.07 4 4 + 155.08 7 7 + 157.07 15 15 + 158.07 2 2 + 159.08 3 3 + 161.06 6 6 + 163.07 2 2 + 164.07 20 20 + 165.07 53 53 + 166.08 19 19 + 167.08 80 80 + 168.08 10 10 + 169.06 38 38 + 170.07 13 13 + 171.08 37 37 + 172.09 7 7 + 173.06 4 4 + 175.07 1 1 + 176.06 3 3 + 177.07 21 21 + 178.08 27 27 + 179.09 34 34 + 180.1 7 7 + 181.07 169 169 + 182.07 39 39 + 183.08 182 182 + 184.08 36 36 + 185.1 65 65 + 186.1 10 10 + 187.07 26 26 + 188.08 2 2 + 189.08 1 1 + 190.08 1 1 + 191.09 16 16 + 192.09 6 6 + 193.09 35 35 + 194.08 33 33 + 195.08 231 231 + 196.09 245 245 + 197.06 209 209 + 198.07 109 109 + 199.08 440 440 + 200.08 82 82 + 201.09 28 28 + 202.09 8 8 + 203.08 14 14 + 204.09 3 3 + 205.07 3 3 + 206.07 5 5 + 207.08 60 60 + 208.09 26 26 + 209.09 187 187 + 210.07 153 153 + 211.08 571 571 + 212.08 228 228 + 212.98 2 2 + 213.09 999 999 + 214.09 153 153 + 215.07 698 698 + 216.07 88 88 + 217.08 9 9 + 219.08 9 9 + 220.09 7 7 + 221.1 61 61 + 222.1 23 23 + 223.08 100 100 + 224.08 251 251 + 225.09 625 625 + 226.07 155 155 + 227.07 612 612 + 228.08 481 481 + 229.09 738 738 + 230.09 110 110 + 231.09 10 10 + 233.09 2 2 + 235.08 6 6 + 236.08 6 6 + 237.09 76 76 + 238.1 26 26 + 239.11 868 868 + 240.09 207 207 + 241.09 925 925 + 242.09 158 158 + 243.07 29 29 + 244.07 48 48 + 245.08 8 8 + 246.08 1 1 + 246.11 1 1 + 247.1 2 2 + 248.19 1 1 + 249.09 6 6 + 250.1 2 2 + 251.09 2 2 + 252.08 1 1 + 252.09 2 2 + 253.09 17 17 + 254.09 10 10 + 255.1 549 549 + 256.11 85 85 + 257.1 19 19 + 258.1 4 4 + 259.11 8 8 + 261.1 2 2 + 262.1 2 2 + 263.1 4 4 + 265.1 6 6 + 267.1 3 3 + 268.09 2 2 + 269.1 6 6 + 271.11 6 6 + 272.12 2 2 + 273.12 6 6 + 274.12 2 2 + 275.11 7 7 + 276.12 3 3 + 277.12 5 5 + 281.1 3 3 + 283.11 17 17 + 284.1 6 6 + 285.1 7 7 + 286.1 10 10 + 287.11 26 26 + 288.11 9 9 + 289.12 12 12 + 290.13 5 5 + 291.12 6 6 + 291.14 3 3 + 293.11 2 2 + 295.11 3 3 + 296.12 2 2 + 297.09 7 7 + 299.11 15 15 + 300.1 6 6 + 301.12 61 61 + 302.12 19 19 + 303.13 46 46 + 304.13 10 10 + 305.12 13 13 + 306.12 11 11 + 307.13 6 6 + 308.14 2 2 + 311.11 13 13 + 312.11 7 7 + 313.12 12 12 + 314.1 14 14 + 315.11 44 44 + 316.14 147 147 + 317.12 114 114 + 318.12 32 32 + 319.13 331 331 + 320.13 80 80 + 321.12 10 10 + 322.12 11 11 + 327.09 2 2 + 327.1 2 2 + 328.11 2 2 + 329.12 50 50 + 330.12 26 26 + 331.13 34 34 + 332.14 43 43 + 333.11 185 185 + 334.12 41 41 + 335.13 105 105 + 336.13 23 23 + 337.13 3 3 + 345.11 16 16 + 346.12 6 6 + 347.13 57 57 + 348.13 69 69 + 349.14 17 17 + 350.14 3 3 + 363.13 2 2 + 377.16 3 3 + 381.15 3 3 + 393.15 3 3 + 395.16 19 19 + 396.18 3 3 + 397.16 2 2 + 405.15 6 6 + 406.15 2 2 + 411.16 3 3 + 413.17 9 9 + 414.17 4 4 + 423.16 98 98 + 424.16 30 30 + 425.16 6 6 + 439.16 33 33 + 440.16 8 8 + 441.17 186 186 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011901.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011901.txt new file mode 100644 index 0000000..b8945d8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011901.txt @@ -0,0 +1,448 @@ +ACCESSION: MSBNK-IPB_Halle-PB011901 +RECORD_TITLE: (20S)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,20,24-tetrol; LC-ESI-QTOF; MS2; CE: 30.58772; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: (20S)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,20,24-tetrol +CH$NAME: Maruchantin E +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O5 +CH$EXACT_MASS: 440.162 +CH$SMILES: C1CC2=C(C=CC(=C2)O)C3=C(C=C(C[C@@H](C4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O)C=C3)O +CH$IUPAC: InChI=1S/C28H24O5/c29-21-7-11-23-19(15-21)5-1-17-2-8-22(9-3-17)33-28-16-20(6-12-25(28)30)26(31)13-18-4-10-24(23)27(32)14-18/h2-4,6-12,14-16,26,29-32H,1,5,13H2/t26-/m0/s1 +CH$LINK: PUBCHEM CID:101549217 +CH$LINK: INCHIKEY BTGPMKAMOFOWKF-SANMLTNESA-N +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.58772 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.538 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 441.1697 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.1697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-01t9-0291000000-92338fb9fa58f976baa9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.04 C3H7O4+ 1 107.0339 57.13 + 115.05 C9H7+ 1 115.0542 -36.74 + 117.06 C5H9O3+ 1 117.0546 45.96 + 119.05 C8H7O+ 1 119.0491 7.21 + 120.06 C8H8O+ 1 120.057 25.27 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.06 C4H10O4+ 1 122.0574 21.63 + 123.04 C7H7O2+ 1 123.0441 -32.96 + 123.13 C2H19O5+ 1 123.1227 59.29 + 125.01 C5H3NO3+ 1 125.0107 -5.95 + 128.06 C10H8+ 1 128.0621 -16.02 + 132.05 C9H8O+ 1 132.057 -52.75 + 133.02 C4H5O5+ 1 133.0131 51.5 + 133.07 C9H9O+ 1 133.0648 39.14 + 133.12 C7H17O2+ 1 133.1223 -17.32 + 134.07 C9H10O+ 1 134.0726 -19.51 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 136.05 C8H8O2+ 1 136.0519 -13.82 + 137.06 C8H9O2+ 1 137.0597 2.15 + 139.04 C7H7O3+ 1 139.039 7.4 + 141.07 C11H9+ 2 141.0699 0.87 + 143.08 C11H11+ 1 143.0855 -38.63 + 145.06 C10H9O+ 1 145.0648 -33.03 + 147.04 C9H7O2+ 1 147.0441 -27.58 + 148.04 C5H8O5+ 1 148.0366 22.8 + 151.04 C8H7O3+ 1 151.039 6.82 + 151.1 C6H15O4+ 1 151.0965 23.26 + 152.06 C12H8+ 2 152.0621 -13.49 + 153.07 C12H9+ 2 153.0699 0.81 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.09 C8H13O3+ 1 157.0859 25.97 + 158.07 C11H10O+ 1 158.0726 -16.55 + 161.06 C10H9O2+ 1 161.0597 1.83 + 163.07 C10H11O2+ 1 163.0754 -32.84 + 165.07 C13H9+ 2 165.0699 0.75 + 166.07 C9H10O3+ 2 166.0624 45.49 + 167.09 C6H15O5+ 2 167.0914 -8.38 + 168.09 C13H12+ 2 168.0934 -19.94 + 168.15 C11H20O+ 1 168.1509 -5.15 + 169.07 C12H9O+ 1 169.0648 30.81 + 171.03 C7H7O5+ 2 171.0288 7.02 + 171.08 C12H11O+ 1 171.0804 -2.58 + 172.09 C12H12O+ 1 172.0883 10.07 + 173.06 C11H9O2+ 1 173.0597 1.7 + 177.07 C14H9+ 2 177.0699 0.7 + 178.08 C14H10+ 2 178.0777 12.91 + 179.09 C7H15O5+ 2 179.0914 -7.82 + 180.1 C7H16O5+ 2 180.0992 4.3 + 181.06 C13H9O+ 2 181.0648 -26.46 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.09 C13H12O+ 1 184.0883 9.42 + 185.1 C13H13O+ 1 185.0961 21.12 + 186.09 C9H14O4+ 1 186.0887 7.2 + 187.07 C12H11O2+ 2 187.0754 -28.63 + 189.08 C8H13O5+ 2 189.0757 22.48 + 190.08 C15H10+ 2 190.0777 12.09 + 192.08 C11H12O3+ 1 192.0781 9.91 + 193.07 C14H9O+ 1 193.0648 26.98 + 194.08 C14H10O+ 1 194.0726 38.05 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.09 C14H12O+ 1 196.0883 8.84 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 203.09 C9H15O5+ 2 203.0914 -6.89 + 205.09 C12H13O3+ 2 205.0859 19.89 + 206.08 C15H10O+ 1 206.0726 35.83 + 207.08 C15H11O+ 1 207.0804 -2.13 + 207.16 C10H23O4+ 1 207.1591 4.41 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.08 C11H13O4+ 1 209.0808 -4 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 2 212.0832 -15 + 212.97 C11HO5+ 1 212.9818 -55.64 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.09 C10H14O5+ 2 214.0836 30.01 + 215.07 C13H11O3+ 1 215.0703 -1.26 + 216.07 C13H12O3+ 1 216.0781 -37.47 + 217.1 C17H13+ 2 217.1012 -5.42 + 219.07 C12H11O4+ 2 219.0652 21.98 + 219.17 C15H23O+ 2 219.1743 -19.81 + 220.11 C13H16O3+ 1 220.1094 2.75 + 221.09 C16H13O+ 2 221.0961 -27.55 + 222.09 C12H14O4+ 1 222.0887 6.03 + 223.08 C15H11O2+ 1 223.0754 20.82 + 223.16 C10H23O5+ 2 223.154 26.89 + 224.08 C15H12O2+ 2 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.07 C14H10O3+ 2 226.0624 33.42 + 227.07 C14H11O3+ 1 227.0703 -1.19 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.08 C14H13O3+ 1 229.0859 -25.84 + 230.09 C14H14O3+ 1 230.0937 -16.28 + 231.09 C17H11O+ 2 231.0804 41.36 + 235.08 C16H11O2+ 1 235.0754 19.76 + 235.13 C14H19O3+ 1 235.1329 -12.21 + 236.08 C16H12O2+ 2 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 237.17 C11H25O5+ 2 237.1697 1.47 + 238 C17H2O2+ 2 238.0049 -20.72 + 238.09 C12H14O5+ 2 238.0836 26.99 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.09 C19H12+ 3 240.0934 -13.96 + 241.09 C15H13O3+ 2 241.0859 16.92 + 242.09 C15H14O3+ 1 242.0937 -15.47 + 242.17 C17H22O+ 1 242.1665 14.38 + 243.08 C18H11O+ 1 243.0804 -1.82 + 243.97 C15O4+ 1 243.9791 -37.34 + 244.07 C14H12O4+ 1 244.073 -12.33 + 245.08 C14H13O4+ 1 245.0808 -3.41 + 247.07 C17H11O2+ 2 247.0754 -21.68 + 247.15 C19H19+ 2 247.1481 7.58 + 249.09 C17H13O2+ 2 249.091 -4.04 + 250.08 C20H10+ 2 250.0777 9.19 + 251.11 C17H15O2+ 1 251.1067 13.32 + 252.09 C20H12+ 3 252.0934 -13.3 + 253.08 C16H13O3+ 1 253.0859 -23.39 + 254.09 C16H14O3+ 1 254.0937 -14.74 + 255.1 C16H15O3+ 1 255.1016 -6.16 + 256.11 C16H16O3+ 2 256.1094 2.36 + 257.11 C16H17O3+ 2 257.1172 -28.08 + 259.11 C19H15O+ 2 259.1117 -6.72 + 260.11 C15H16O4+ 2 260.1043 21.87 + 261.09 C18H13O2+ 2 261.091 -3.85 + 263.09 C14H15O5+ 2 263.0914 -5.32 + 264.12 C18H16O2+ 2 264.1145 20.9 + 268.09 C20H12O+ 1 268.0883 6.47 + 269.12 C17H17O3+ 2 269.1172 10.33 + 270.1 C20H14O+ 2 270.1039 -14.5 + 271.1 C16H15O4+ 2 271.0965 12.96 + 273.08 C15H13O5+ 2 273.0757 15.56 + 274.08 C22H10+ 2 274.0777 8.39 + 275.1 C19H15O2+ 2 275.1067 -24.19 + 276.11 C19H16O2+ 2 276.1145 -16.23 + 277.11 C15H17O5+ 2 277.1071 10.65 + 281.15 C19H21O2+ 2 281.1536 -12.83 + 283.11 C21H15O+ 2 283.1117 -6.15 + 284.11 C17H16O4+ 2 284.1043 20.03 + 286 C21H2O2+ 2 286.0049 -17.24 + 286.13 C21H18O+ 2 286.1352 -18.23 + 287.1 C20H15O2+ 2 287.1067 -23.18 + 287.19 C18H25NO2+ 1 287.188 7.03 + 288.12 C20H16O2+ 2 288.1145 19.15 + 289.13 C20H17O2+ 2 289.1223 26.61 + 291.1 C19H15O3+ 2 291.1016 -5.4 + 297.09 C21H13O2+ 2 297.091 -3.39 + 299.11 C21H15O2+ 2 299.1067 11.18 + 301.12 C21H17O2+ 2 301.1223 -7.66 + 302.12 C17H18O5+ 2 302.1149 16.96 + 303.14 C21H19O2+ 2 303.138 6.74 + 304.11 C20H16O3+ 2 304.1094 1.99 + 304.2 C22H24O+ 1 304.1822 58.63 + 306.13 C20H18O3+ 3 306.125 16.18 + 307.14 C20H19O3+ 3 307.1329 23.21 + 311.14 C23H19O+ 2 311.143 -9.78 + 312.11 C22H16O2+ 2 312.1145 -14.36 + 313.11 C18H17O5+ 2 313.1071 9.42 + 314.13 C22H18O2+ 2 314.1301 -0.42 + 315.1 C21H15O3+ 2 315.1016 -4.98 + 316.15 C22H20O2+ 2 316.1458 13.34 + 317.12 C21H17O3+ 3 317.1172 8.76 + 318.13 C21H18O3+ 3 318.125 15.57 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.14 C21H20O3+ 2 320.1407 -2.17 + 321.13 C24H17O+ 3 321.1274 8.12 + 322.13 C24H18O+ 2 322.1352 -16.19 + 323.12 C20H19O4+ 2 323.1278 -24.09 + 329.13 C26H17+ 3 329.1325 -7.53 + 330.12 C22H18O3+ 2 330.125 -15.28 + 331.11 C25H15O+ 2 331.1117 -5.26 + 331.97 C21O5+ 2 331.974 -12.12 + 332.14 C22H20O3+ 2 332.1407 -2.1 + 333.11 C21H17O4+ 3 333.1121 -6.41 + 334.11 C21H18O4+ 2 334.12 -29.81 + 335.13 C21H19O4+ 2 335.1278 6.61 + 336.13 C21H20O4+ 2 336.1356 -16.69 + 337.13 C24H17O2+ 2 337.1223 22.82 + 338.13 C24H18O2+ 2 338.1301 -0.39 + 344.14 C23H20O3+ 3 344.1407 -2.02 + 345.05 C24H9O3+ 3 345.0546 -13.39 + 346.11 C22H18O4+ 2 346.12 -28.78 + 347.13 C22H19O4+ 2 347.1278 6.38 + 348.13 C22H20O4+ 3 348.1356 -16.12 + 349.12 C25H17O2+ 2 349.1223 -6.61 + 350.07 C27H10O+ 2 350.0726 -7.47 + 366.16 C26H22O2+ 2 366.1614 -3.91 + 373.19 C25H25O3+ 1 373.1798 27.28 + 381.15 C26H21O3+ 2 381.1485 3.88 + 395.16 C27H23O3+ 1 395.1642 -10.56 + 410.04 C28H10O4+ 2 410.0574 -42.34 + 423.16 C28H23O4+ 1 423.1591 2.16 + 424.17 C28H24O4+ 1 424.1669 7.28 + 439.16 C28H23O5+ 1 439.154 13.66 + 440.16 C28H24O5+ 1 440.1618 -4.15 + 441.17 C28H25O5+ 1 441.1697 0.79 + 443.16 C26H23N2O5+ 1 443.1601 -0.33 +PK$NUM_PEAK: 200 +PK$PEAK: m/z int. rel.int. + 107.04 9 9 + 115.05 10 10 + 117.06 12 12 + 119.05 25 25 + 120.06 14 14 + 121.06 108 108 + 122.06 12 12 + 123.04 38 38 + 123.13 6 6 + 125.01 6 6 + 128.06 12 12 + 132.05 6 6 + 133.02 15 15 + 133.07 18 18 + 133.12 10 10 + 134.07 8 8 + 135.04 75 75 + 136.05 32 32 + 137.06 44 44 + 139.04 7 7 + 141.07 18 18 + 143.08 8 8 + 145.06 10 10 + 147.04 6 6 + 148.04 10 10 + 151.04 15 15 + 151.1 7 7 + 152.06 35 35 + 153.07 28 28 + 155.08 12 12 + 157.09 9 9 + 158.07 7 7 + 161.06 14 14 + 163.07 5 5 + 165.07 63 62 + 166.07 26 26 + 167.09 44 44 + 168.09 30 30 + 168.15 10 10 + 169.07 36 36 + 171.03 7 7 + 171.08 39 39 + 172.09 9 9 + 173.06 15 15 + 177.07 42 42 + 178.08 28 28 + 179.09 25 25 + 180.1 9 9 + 181.06 214 214 + 182.07 59 59 + 183.08 207 207 + 184.09 24 24 + 185.1 65 65 + 186.09 6 6 + 187.07 31 31 + 189.08 6 6 + 190.08 8 8 + 192.08 6 6 + 193.07 55 55 + 194.08 28 28 + 195.08 260 260 + 196.09 227 227 + 197.06 319 319 + 198.07 162 162 + 199.08 472 472 + 200.08 87 87 + 201.09 47 47 + 203.09 15 15 + 205.09 15 15 + 206.08 7 7 + 207.08 55 55 + 207.16 7 7 + 208.09 28 28 + 209.08 187 187 + 210.07 134 134 + 211.08 591 591 + 212.08 336 336 + 212.97 8 8 + 213.09 999 999 + 214.09 199 199 + 215.07 665 665 + 216.07 115 115 + 217.1 7 7 + 219.07 7 7 + 219.17 10 10 + 220.11 11 11 + 221.09 115 115 + 222.09 27 27 + 223.08 54 54 + 223.16 8 8 + 224.08 240 240 + 225.09 714 714 + 226.07 190 190 + 227.07 673 673 + 228.08 579 579 + 229.08 808 808 + 230.09 169 169 + 231.09 16 16 + 235.08 6 6 + 235.13 7 7 + 236.08 10 10 + 237.09 96 96 + 237.17 7 7 + 238 7 7 + 238.09 30 30 + 239.11 839 839 + 240.09 221 221 + 241.09 890 890 + 242.09 127 127 + 242.17 21 21 + 243.08 24 24 + 243.97 6 6 + 244.07 71 71 + 245.08 17 17 + 247.07 12 12 + 247.15 10 10 + 249.09 18 18 + 250.08 9 9 + 251.11 12 12 + 252.09 10 10 + 253.08 30 30 + 254.09 16 16 + 255.1 591 591 + 256.11 68 68 + 257.11 17 17 + 259.11 26 26 + 260.11 7 7 + 261.09 6 6 + 263.09 9 9 + 264.12 7 7 + 268.09 8 8 + 269.12 6 6 + 270.1 10 10 + 271.1 6 6 + 273.08 15 15 + 274.08 6 6 + 275.1 16 16 + 276.11 6 6 + 277.11 6 6 + 281.15 7 7 + 283.11 31 31 + 284.11 8 8 + 286 7 7 + 286.13 8 8 + 287.1 26 26 + 287.19 9 9 + 288.12 12 12 + 289.13 22 22 + 291.1 11 11 + 297.09 11 11 + 299.11 40 40 + 301.12 74 74 + 302.12 14 14 + 303.14 57 57 + 304.11 7 7 + 304.2 7 7 + 306.13 19 19 + 307.14 6 6 + 311.14 7 7 + 312.11 17 17 + 313.11 19 19 + 314.13 26 26 + 315.1 48 48 + 316.15 152 152 + 317.12 110 110 + 318.13 24 24 + 319.13 264 264 + 320.14 60 60 + 321.13 14 14 + 322.13 8 8 + 323.12 15 15 + 329.13 21 21 + 330.12 39 39 + 331.11 33 33 + 331.97 8 8 + 332.14 67 67 + 333.11 197 197 + 334.11 38 38 + 335.13 90 90 + 336.13 54 54 + 337.13 8 8 + 338.13 8 8 + 344.14 9 9 + 345.05 6 6 + 346.11 10 10 + 347.13 87 87 + 348.13 85 85 + 349.12 18 18 + 350.07 6 6 + 366.16 8 8 + 373.19 6 6 + 381.15 8 8 + 395.16 13 13 + 410.04 7 7 + 423.16 86 86 + 424.17 36 36 + 439.16 82 82 + 440.16 28 28 + 441.17 196 196 + 443.16 10 10 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012001.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012001.txt new file mode 100644 index 0000000..0386cee --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012001.txt @@ -0,0 +1,300 @@ +ACCESSION: MSBNK-IPB_Halle-PB012001 +RECORD_TITLE: Perrottetin E 2; LC-ESI-QTOF; MS2; CE: 29.53928; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: Perrottetin E 2 +CH$NAME: Perrottetin E +CH$NAME: 4-[2-(3-hydroxyphenyl)ethyl]-2-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenol +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H26O4 +CH$EXACT_MASS: 426.183 +CH$SMILES: C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC4=CC(=CC=C4)O)O +CH$IUPAC: InChI=1S/C28H26O4/c29-24-5-1-3-21(17-24)8-7-20-11-14-26(15-12-20)32-28-19-23(13-16-27(28)31)10-9-22-4-2-6-25(30)18-22/h1-6,11-19,29-31H,7-10H2 +CH$LINK: PUBCHEM CID:10646095 +CH$LINK: INCHIKEY OCZHVLYTYFWOAX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8821454 +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 29.53928 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 10.660 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 427.1904 +MS$FOCUSED_ION: PRECURSOR_M/Z 427.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-014i-0679000000-4aa28122f80c1106cd52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 1 107.0491 8.02 + 119.04 C4H7O4+ 1 119.0339 51.37 + 120.05 C8H8O+ 1 120.057 -58.02 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 123.07 C4H11O4+ 1 123.0652 39.12 + 131.05 C9H7O+ 1 131.0491 6.55 + 132.06 C9H8O+ 1 132.057 22.97 + 133.06 C9H9O+ 1 133.0648 -36.01 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 143.08 C11H11+ 1 143.0855 -38.63 + 144.05 C10H8O+ 2 144.057 -48.36 + 145.06 C10H9O+ 1 145.0648 -33.03 + 147.08 C10H11O+ 1 147.0804 -3 + 148.08 C6H12O4+ 2 148.073 47.2 + 149.09 C10H13O+ 1 149.0961 -40.86 + 151.05 C12H7+ 1 151.0542 -27.98 + 151.11 C10H15O+ 1 151.1117 -11.52 + 152.06 C12H8+ 1 152.0621 -13.49 + 153.07 C12H9+ 1 153.0699 0.81 + 155.08 C12H11+ 1 155.0855 -35.64 + 157.07 C11H9O+ 1 157.0648 33.16 + 158.07 C11H10O+ 1 158.0726 -16.55 + 159.08 C11H11O+ 1 159.0804 -2.77 + 160.09 C11H12O+ 1 160.0883 10.83 + 164.06 C13H8+ 1 164.0621 -12.51 + 165.07 C13H9+ 1 165.0699 0.75 + 166.08 C13H10+ 1 166.0777 13.84 + 167.09 C13H11+ 1 167.0855 26.77 + 168.09 C13H12+ 1 168.0934 -19.94 + 169.07 C12H9O+ 1 169.0648 30.81 + 170.08 C12H10O+ 1 170.0726 43.41 + 171.08 C12H11O+ 1 171.0804 -2.58 + 172.08 C8H12O4+ 2 172.073 40.62 + 175.07 C11H11O2+ 1 175.0754 -30.59 + 176.06 C14H8+ 1 176.0621 -11.65 + 177.07 C14H9+ 1 177.0699 0.7 + 178.07 C10H10O3+ 2 178.0624 42.43 + 179.09 C14H11+ 1 179.0855 24.98 + 180.09 C14H12+ 1 180.0934 -18.61 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.1 C13H13O+ 1 185.0961 21.12 + 186.1 C13H14O+ 1 186.1039 -21.04 + 189.09 C12H13O2+ 1 189.091 -5.32 + 191.09 C15H11+ 1 191.0855 23.41 + 193.07 C14H9O+ 1 193.0648 26.98 + 194.07 C14H10O+ 1 194.0726 -13.48 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.09 C14H12O+ 1 196.0883 8.84 + 197.07 C10H13O4+ 2 197.0808 -54.98 + 197.09 C10H13O4+ 2 197.0808 46.5 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.09 C13H13O2+ 1 201.091 -5 + 202.07 C12H10O3+ 2 202.0624 37.39 + 203.09 C16H11+ 1 203.0855 22.03 + 204.08 C12H12O3+ 1 204.0781 9.33 + 206.07 C15H10O+ 1 206.0726 -12.7 + 207.08 C15H11O+ 1 207.0804 -2.13 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.1 C15H13O+ 1 209.0961 18.69 + 210.09 C11H14O4+ 1 210.0887 6.38 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 1 212.0832 -15 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.1 C14H14O2+ 1 214.0988 5.46 + 215.1 C14H15O2+ 1 215.1067 -30.94 + 216.1 C17H12+ 1 216.0934 30.77 + 219.17 C15H23O+ 2 219.1743 -19.81 + 220.18 C15H24O+ 2 220.1822 -9.84 + 221.1 C16H13O+ 1 221.0961 17.68 + 222.1 C16H14O+ 2 222.1039 -17.63 + 223.09 C12H15O4+ 1 223.0965 -29.07 + 224.08 C15H12O2+ 1 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.1 C15H14O2+ 1 226.0988 5.17 + 227.11 C15H15O2+ 1 227.1067 14.72 + 228.11 C15H16O2+ 1 228.1145 -19.64 + 229.09 C14H13O3+ 2 229.0859 17.81 + 233.1 C17H13O+ 1 233.0961 16.77 + 237.09 C16H13O2+ 1 237.091 -4.24 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.11 C16H16O2+ 1 240.1145 -18.66 + 241.12 C16H17O2+ 1 241.1223 -9.56 + 242.11 C19H14+ 1 242.109 4.12 + 242.12 C16H18O2+ 1 242.1301 -41.84 + 249.09 C17H13O2+ 1 249.091 -4.04 + 252.11 C17H16O2+ 1 252.1145 -17.77 + 255.11 C20H15+ 2 255.1168 -26.76 + 257.1 C19H13O+ 1 257.0961 15.2 + 258.1 C19H14O+ 2 258.1039 -15.17 + 267.1 C17H15O3+ 1 267.1016 -5.88 + 268.09 C20H12O+ 1 268.0883 6.47 + 271.18 C15H27O4+ 2 271.1904 -38.3 + 273.13 C20H17O+ 1 273.1274 9.55 + 273.2 C18H25O2+ 1 273.1849 55.25 + 275.11 C19H15O2+ 1 275.1067 12.15 + 283.11 C21H15O+ 2 283.1117 -6.15 + 287.13 C17H19O4+ 2 287.1278 7.71 + 291.14 C20H19O2+ 1 291.138 7.02 + 292.14 C20H20O2+ 1 292.1458 -19.79 + 297.13 C22H17O+ 1 297.1274 8.78 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 1 300.1145 -14.93 + 301.12 C21H17O2+ 1 301.1223 -7.66 + 302.12 C21H18O2+ 1 302.1301 -33.53 + 304.12 C24H16+ 2 304.1247 -15.3 + 305.14 C24H17+ 2 305.1325 24.65 + 315.14 C22H19O2+ 1 315.138 6.49 + 316.16 C19H24O4+ 2 316.1669 -21.86 + 317.12 C21H17O3+ 2 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.14 C21H20O3+ 2 320.1407 -2.17 + 320.98 C24HO2+ 1 320.9971 -53.29 + 321.14 C21H21O3+ 2 321.1485 -26.53 + 322.14 C24H18O+ 2 322.1352 14.85 + 333.15 C22H21O3+ 2 333.1485 4.44 + 334.15 C22H22O3+ 2 334.1563 -18.99 + 335.16 C22H23O3+ 3 335.1642 -12.44 + 427.18 C28H27O4+ 1 427.1904 -24.31 +PK$NUM_PEAK: 125 +PK$PEAK: m/z int. rel.int. + 107.05 6 6 + 119.04 3 3 + 120.05 2 2 + 121.06 250 250 + 122.07 22 22 + 123.07 1 1 + 131.05 1 1 + 132.06 1 1 + 133.06 4 4 + 135.04 3 3 + 143.08 1 1 + 144.05 1 1 + 145.06 4 4 + 147.08 11 11 + 148.08 1 1 + 149.09 1 1 + 151.05 1 1 + 151.11 1 1 + 152.06 6 6 + 153.07 3 3 + 155.08 1 1 + 157.07 3 3 + 158.07 1 1 + 159.08 1 1 + 160.09 1 1 + 164.06 2 2 + 165.07 21 21 + 166.08 5 5 + 167.09 31 31 + 168.09 5 5 + 169.07 3 3 + 170.08 2 2 + 171.08 6 6 + 172.08 1 1 + 175.07 1 1 + 176.06 1 1 + 177.07 19 19 + 178.07 5 5 + 179.09 5 5 + 180.09 1 1 + 181.07 6 6 + 182.07 3 3 + 183.08 38 38 + 184.08 8 8 + 185.1 27 27 + 186.1 4 4 + 189.09 1 1 + 191.09 1 1 + 193.07 11 11 + 194.07 8 8 + 195.08 178 178 + 196.09 38 38 + 197.07 11 11 + 197.09 15 15 + 198.07 32 32 + 199.08 290 290 + 200.08 50 50 + 201.09 4 4 + 202.07 1 1 + 203.09 2 2 + 204.08 1 1 + 206.07 1 1 + 207.08 10 10 + 208.09 3 3 + 209.1 17 17 + 210.09 10 10 + 211.08 185 185 + 212.08 65 65 + 213.09 296 296 + 214.1 58 58 + 215.1 6 6 + 216.1 1 1 + 219.17 4 4 + 220.18 1 1 + 221.1 8 8 + 222.1 2 2 + 223.09 3 3 + 224.08 14 14 + 225.09 278 278 + 226.1 54 54 + 227.11 46 46 + 228.11 9 9 + 229.09 2 2 + 233.1 1 1 + 237.09 3 3 + 239.11 99 99 + 240.11 21 21 + 241.12 5 5 + 242.11 1 1 + 242.12 1 1 + 249.09 2 2 + 252.11 1 1 + 255.11 1 1 + 257.1 1 1 + 258.1 1 1 + 267.1 1 1 + 268.09 1 1 + 271.18 1 1 + 273.13 3 3 + 273.2 1 1 + 275.11 1 1 + 283.11 2 2 + 287.13 1 1 + 291.14 4 4 + 292.14 2 2 + 297.13 1 1 + 299.11 1 1 + 300.11 1 1 + 301.12 16 16 + 302.12 3 3 + 304.12 1 1 + 305.14 1 1 + 315.14 4 4 + 316.16 1 1 + 317.12 3 3 + 318.12 1 1 + 319.13 999 999 + 320.14 221 221 + 320.98 1 1 + 321.14 32 32 + 322.14 2 2 + 333.15 158 158 + 334.15 36 36 + 335.16 4 4 + 427.18 1 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012101.txt new file mode 100644 index 0000000..4ce440b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012101.txt @@ -0,0 +1,412 @@ +ACCESSION: MSBNK-IPB_Halle-PB012101 +RECORD_TITLE: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol; LC-ESI-QTOF; MS2; CE: 29.3881025; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol +CH$NAME: UTQZPYPEAXCDNU-UHFFFAOYSA-N +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O4 +CH$EXACT_MASS: 424.167 +CH$SMILES: C1CC2=C(C=CC(=C2)O)C3=C(C=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O +CH$IUPAC: InChI=1S/C28H24O4/c29-22-9-12-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-27(28)31)2-1-19-6-13-26(30)25(24)15-19/h4-7,9-17,29-31H,1-3,8H2 +CH$LINK: PUBCHEM CID:132535088 +CH$LINK: INCHIKEY UTQZPYPEAXCDNU-UHFFFAOYSA-N +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 29.3881025 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 11.201 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 425.1747 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.1747 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-03di-0292000000-f4c125f98918a89b1005 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 1 107.0491 8.02 + 115.05 C9H7+ 1 115.0542 -36.74 + 117.07 C9H9+ 1 117.0699 1.05 + 119.05 C8H7O+ 1 119.0491 7.21 + 120.06 C8H8O+ 1 120.057 25.27 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.07 C8H10O+ 1 122.0726 -21.43 + 127.05 C10H7+ 1 127.0542 -33.27 + 128.06 C10H8+ 1 128.0621 -16.02 + 129.07 C10H9+ 1 129.0699 0.96 + 130.07 C6H10O3+ 2 130.0624 58.08 + 131.05 C9H7O+ 1 131.0491 6.55 + 132.05 C9H8O+ 1 132.057 -52.75 + 133.06 C9H9O+ 1 133.0648 -36.01 + 134.07 C9H10O+ 1 134.0726 -19.51 + 135.04 C8H7O2+ 1 135.0441 -30.03 + 137.06 C8H9O2+ 1 137.0597 2.15 + 141.07 C11H9+ 1 141.0699 0.87 + 142.07 C7H10O3+ 2 142.0624 53.18 + 143.08 C11H11+ 1 143.0855 -38.63 + 145.06 C10H9O+ 1 145.0648 -33.03 + 146.07 C10H10O+ 1 146.0726 -17.91 + 147.08 C10H11O+ 1 147.0804 -3 + 152.06 C12H8+ 1 152.0621 -13.49 + 153.07 C12H9+ 1 153.0699 0.81 + 155.09 C12H11+ 1 155.0855 28.84 + 156.09 C12H12+ 1 156.0934 -21.47 + 157.07 C11H9O+ 1 157.0648 33.16 + 158.07 C11H10O+ 1 158.0726 -16.55 + 159.08 C11H11O+ 1 159.0804 -2.77 + 161.06 C10H9O2+ 1 161.0597 1.83 + 161.13 C12H17+ 1 161.1325 -15.37 + 163.05 C13H7+ 1 163.0542 -25.92 + 163.15 C12H19+ 1 163.1481 11.48 + 164.06 C13H8+ 1 164.0621 -12.51 + 165.07 C13H9+ 1 165.0699 0.75 + 166.08 C13H10+ 1 166.0777 13.84 + 167.09 C13H11+ 1 167.0855 26.77 + 168.09 C13H12+ 1 168.0934 -19.94 + 169.07 C12H9O+ 1 169.0648 30.81 + 170.07 C12H10O+ 1 170.0726 -15.38 + 171.08 C12H11O+ 1 171.0804 -2.58 + 172.08 C8H12O4+ 2 172.073 40.62 + 173.06 C11H9O2+ 1 173.0597 1.7 + 176.06 C14H8+ 1 176.0621 -11.65 + 177.07 C14H9+ 1 177.0699 0.7 + 178.08 C14H10+ 1 178.0777 12.91 + 179.08 C14H11+ 2 179.0855 -30.86 + 180.09 C14H12+ 1 180.0934 -18.61 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.07 C13H10O+ 1 182.0726 -14.37 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.09 C13H13O+ 2 185.0961 -32.91 + 186.09 C9H14O4+ 1 186.0887 7.2 + 187.07 C12H11O2+ 1 187.0754 -28.63 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 189.16 C14H21+ 1 189.1638 -19.97 + 191.09 C15H11+ 1 191.0855 23.41 + 192.09 C15H12+ 1 192.0934 -17.45 + 193.07 C14H9O+ 1 193.0648 26.98 + 194.07 C14H10O+ 1 194.0726 -13.48 + 195.08 C14H11O+ 1 195.0804 -2.26 + 195.99 C15O+ 2 195.9944 -22.28 + 196.09 C14H12O+ 1 196.0883 8.84 + 197.06 C13H9O2+ 1 197.0597 1.49 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.08 C13H13O2+ 1 201.091 -54.73 + 201.16 C15H21+ 2 201.1638 -18.78 + 202.08 C16H10+ 1 202.0777 11.37 + 203.09 C16H11+ 1 203.0855 22.03 + 204.09 C16H12+ 2 204.0934 -16.42 + 206.07 C15H10O+ 1 206.0726 -12.7 + 207.08 C15H11O+ 1 207.0804 -2.13 + 208.09 C15H12O+ 1 208.0883 8.33 + 209 C16HO+ 1 209.0022 -10.48 + 209.1 C15H13O+ 1 209.0961 18.69 + 210.07 C14H10O2+ 1 210.0675 11.75 + 211.08 C14H11O2+ 1 211.0754 22 + 211.98 C15O2+ 1 211.9893 -43.78 + 212.08 C14H12O2+ 1 212.0832 -15 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.09 C14H14O2+ 1 214.0988 -41.25 + 215.1 C14H15O2+ 1 215.1067 -30.94 + 215.18 C16H23+ 1 215.1794 2.66 + 219.08 C16H11O+ 1 219.0804 -2.01 + 219.17 C15H23O+ 2 219.1743 -19.81 + 220.09 C16H12O+ 1 220.0883 7.88 + 221.1 C16H13O+ 1 221.0961 17.68 + 222.1 C16H14O+ 2 222.1039 -17.63 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 1 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.1 C15H14O2+ 1 226.0988 5.17 + 227.09 C18H11+ 1 227.0855 19.7 + 228.08 C14H12O3+ 2 228.0781 8.35 + 229.09 C14H13O3+ 2 229.0859 17.81 + 231.08 C17H11O+ 1 231.0804 -1.91 + 233.09 C17H13O+ 2 233.0961 -26.13 + 234.07 C16H10O2+ 1 234.0675 10.55 + 235.07 C16H11O2+ 1 235.0754 -22.78 + 236.08 C16H12O2+ 1 236.0832 -13.47 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.11 C16H16O2+ 1 240.1145 -18.66 + 241.12 C16H17O2+ 1 241.1223 -9.56 + 242.09 C15H14O3+ 1 242.0937 -15.47 + 243.1 C15H15O3+ 1 243.1016 -6.46 + 245.08 C14H13O4+ 1 245.0808 -3.41 + 248.09 C17H12O2+ 2 248.0832 27.49 + 249.09 C17H13O2+ 1 249.091 -4.04 + 250.09 C17H14O2+ 1 250.0988 -35.31 + 252.09 C20H12+ 2 252.0934 -13.3 + 253.11 C17H17O2+ 1 253.1223 -48.62 + 255.11 C20H15+ 2 255.1168 -26.76 + 257.1 C19H13O+ 1 257.0961 15.2 + 259.11 C19H15O+ 2 259.1117 -6.72 + 261.09 C18H13O2+ 1 261.091 -3.85 + 262.1 C18H14O2+ 1 262.0988 4.46 + 263.09 C21H11+ 1 263.0855 17 + 265.1 C21H13+ 2 265.1012 -4.44 + 267.12 C21H15+ 1 267.1168 11.88 + 268.12 C21H16+ 2 268.1247 -17.35 + 269.1 C20H13O+ 1 269.0961 14.52 + 270.1 C20H14O+ 2 270.1039 -14.5 + 271.1 C16H15O4+ 2 271.0965 12.96 + 272.12 C20H16O+ 2 272.1196 1.59 + 273.1 C19H13O2+ 2 273.091 32.93 + 274.1 C19H14O2+ 1 274.0988 4.26 + 275.11 C19H15O2+ 1 275.1067 12.15 + 277.11 C19H17O2+ 1 277.1223 -44.41 + 278.11 C22H14+ 2 278.109 3.59 + 280.09 C21H12O+ 1 280.0883 6.19 + 283.11 C21H15O+ 2 283.1117 -6.15 + 284.08 C20H12O2+ 1 284.0832 -11.2 + 285.12 C21H17O+ 2 285.1274 -25.92 + 286.13 C21H18O+ 2 286.1352 -18.23 + 287.1 C20H15O2+ 1 287.1067 -23.18 + 288.12 C20H16O2+ 2 288.1145 19.15 + 289.12 C20H17O2+ 1 289.1223 -7.98 + 290.11 C23H14+ 2 290.109 3.44 + 291.11 C23H15+ 2 291.1168 -23.45 + 292.1 C19H16O3+ 2 292.1094 -32.17 + 294.1 C22H14O+ 2 294.1039 -13.32 + 295.11 C22H15O+ 2 295.1117 -5.9 + 296.11 C18H16O4+ 2 296.1043 19.21 + 297.11 C18H17O4+ 2 297.1121 -7.19 + 298.1 C21H14O2+ 1 298.0988 3.92 + 299.11 C21H15O2+ 2 299.1067 11.18 + 300.11 C21H16O2+ 1 300.1145 -14.93 + 301.12 C21H17O2+ 1 301.1223 -7.66 + 302.12 C21H18O2+ 1 302.1301 -33.53 + 303.13 C21H19O2+ 1 303.138 -26.25 + 304.14 C21H20O2+ 1 304.1458 -19.01 + 305.12 C20H17O3+ 2 305.1172 9.11 + 306.12 C20H18O3+ 2 306.125 -16.48 + 307.12 C23H15O+ 2 307.1117 26.89 + 311.11 C22H15O2+ 2 311.1067 10.75 + 312.11 C22H16O2+ 1 312.1145 -14.36 + 313.12 C22H17O2+ 1 313.1223 -7.37 + 314.13 C22H18O2+ 1 314.1301 -0.42 + 315.13 C22H19O2+ 1 315.138 -25.25 + 316.14 C22H20O2+ 1 316.1458 -18.29 + 317.12 C21H17O3+ 2 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.13 C24H16O+ 2 320.1196 32.59 + 321.14 C21H21O3+ 2 321.1485 -26.53 + 329.12 C22H17O3+ 2 329.1172 8.44 + 331.13 C22H19O3+ 3 331.1329 -8.67 + 332.14 C22H20O3+ 2 332.1407 -2.1 + 333.14 C22H21O3+ 2 333.1485 -25.58 + 334.14 C25H18O+ 3 334.1352 14.32 + 379.17 C27H23O2+ 1 379.1693 1.96 + 396.13 C26H20O4+ 1 396.1356 -14.16 + 397.18 C27H25O3+ 1 397.1798 0.45 + 407.16 C28H23O3+ 1 407.1642 -10.24 + 423.17 C28H23O4+ 1 423.1591 25.79 + 425.17 C28H25O4+ 1 425.1747 -11.14 +PK$NUM_PEAK: 182 +PK$PEAK: m/z int. rel.int. + 107.05 3 3 + 115.05 2 2 + 117.07 4 4 + 119.05 5 5 + 120.06 14 14 + 121.06 102 102 + 122.07 8 8 + 127.05 2 2 + 128.06 2 2 + 129.07 2 2 + 130.07 3 3 + 131.05 11 11 + 132.05 4 4 + 133.06 22 22 + 134.07 1 1 + 135.04 7 7 + 137.06 4 4 + 141.07 6 6 + 142.07 3 3 + 143.08 4 4 + 145.06 18 18 + 146.07 4 4 + 147.08 2 2 + 152.06 7 7 + 153.07 12 12 + 155.09 9 9 + 156.09 2 2 + 157.07 12 12 + 158.07 3 3 + 159.08 2 2 + 161.06 2 2 + 161.13 4 4 + 163.05 2 2 + 163.15 2 2 + 164.06 1 1 + 165.07 88 88 + 166.08 23 23 + 167.09 60 60 + 168.09 8 8 + 169.07 13 13 + 170.07 10 10 + 171.08 17 17 + 172.08 4 4 + 173.06 2 2 + 176.06 3 3 + 177.07 24 24 + 178.08 26 26 + 179.08 25 25 + 180.09 5 5 + 181.07 55 55 + 182.07 19 19 + 183.08 131 131 + 184.08 35 35 + 185.09 48 48 + 186.09 6 6 + 187.07 1 1 + 188.08 1 1 + 189.16 2 2 + 191.09 7 7 + 192.09 7 7 + 193.07 48 48 + 194.07 47 47 + 195.08 204 204 + 195.99 1 1 + 196.09 117 117 + 197.06 214 214 + 198.07 91 91 + 199.08 371 371 + 200.08 53 53 + 201.08 9 9 + 201.16 1 1 + 202.08 3 3 + 203.09 11 11 + 204.09 4 4 + 206.07 6 6 + 207.08 33 33 + 208.09 34 34 + 209 1 1 + 209.1 149 149 + 210.07 126 125 + 211.08 964 964 + 211.98 3 3 + 212.08 744 744 + 213.09 912 912 + 214.09 133 133 + 215.1 13 13 + 215.18 1 1 + 219.08 13 13 + 219.17 18 18 + 220.09 4 4 + 221.1 63 62 + 222.1 33 33 + 223.08 86 86 + 224.08 317 317 + 225.09 999 999 + 226.1 231 231 + 227.09 42 42 + 228.08 13 13 + 229.09 2 2 + 231.08 2 2 + 233.09 1 1 + 234.07 1 1 + 235.07 5 5 + 236.08 2 2 + 237.09 66 66 + 238.1 54 54 + 239.11 662 662 + 240.11 114 114 + 241.12 7 7 + 242.09 1 1 + 243.1 2 2 + 245.08 1 1 + 248.09 3 3 + 249.09 5 5 + 250.09 3 3 + 252.09 2 2 + 253.11 1 1 + 255.11 2 2 + 257.1 4 4 + 259.11 3 3 + 261.09 9 9 + 262.1 3 3 + 263.09 2 2 + 265.1 2 2 + 267.12 10 10 + 268.12 2 2 + 269.1 3 3 + 270.1 8 8 + 271.1 5 5 + 272.12 3 3 + 273.1 4 4 + 274.1 3 3 + 275.11 4 4 + 277.11 6 6 + 278.11 3 3 + 280.09 1 1 + 283.11 4 4 + 284.08 5 5 + 285.12 20 20 + 286.13 4 4 + 287.1 4 4 + 288.12 8 8 + 289.12 13 13 + 290.11 3 3 + 291.11 2 2 + 292.1 1 1 + 294.1 2 2 + 295.11 18 18 + 296.11 5 5 + 297.11 5 5 + 298.1 15 15 + 299.11 22 22 + 300.11 10 10 + 301.12 36 36 + 302.12 10 10 + 303.13 50 50 + 304.14 11 11 + 305.12 8 8 + 306.12 8 8 + 307.12 1 1 + 311.11 4 4 + 312.11 1 1 + 313.12 45 45 + 314.13 20 20 + 315.13 14 14 + 316.14 50 50 + 317.12 285 285 + 318.12 85 85 + 319.13 141 141 + 320.13 26 26 + 321.14 4 4 + 329.12 2 2 + 331.13 135 135 + 332.14 375 375 + 333.14 76 76 + 334.14 13 13 + 379.17 1 1 + 396.13 1 1 + 397.18 3 3 + 407.16 10 10 + 423.17 3 3 + 425.17 26 26 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012201.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012201.txt new file mode 100644 index 0000000..4f62a62 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB012201.txt @@ -0,0 +1,304 @@ +ACCESSION: MSBNK-IPB_Halle-PB012201 +RECORD_TITLE: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol; LC-ESI-QTOF; MS2; CE: 29.3881025; [M+H]+ +DATE: 2019.06.20 +AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +LICENSE: CC BY +COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany +COMMENT: CONFIDENCE Predicted +CH$NAME: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol +CH$NAME: UTQZPYPEAXCDNU-UHFFFAOYSA-N +CH$COMPOUND_CLASS: Lignane +CH$FORMULA: C28H24O4 +CH$EXACT_MASS: 424.167 +CH$SMILES: C1CC2=C(C=CC(=C2)O)C3=C(C=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O +CH$IUPAC: InChI=1S/C28H24O4/c29-22-9-12-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-27(28)31)2-1-19-6-13-26(30)25(24)15-19/h4-7,9-17,29-31H,1-3,8H2 +CH$LINK: PUBCHEM CID:132535088 +CH$LINK: INCHIKEY UTQZPYPEAXCDNU-UHFFFAOYSA-N +SP$SAMPLE: Marchantia polymorpha +AC$INSTRUMENT: Bruker MicrOTOF-Q +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C +AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 29.3881025 +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp +AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP +AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP +AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP +AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs +AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs +AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column +AC$CHROMATOGRAPHY: RETENTION_TIME 11.877 min +AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min +AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid +MS$FOCUSED_ION: BASE_PEAK 425.1747 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.1747 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1 +PK$SPLASH: splash10-03di-0392000000-b3535451cece429ea57a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.05 C7H7O+ 1 107.0491 8.02 + 113 C8HO+ 1 113.0022 -19.39 + 119.05 C8H7O+ 1 119.0491 7.21 + 119.08 C9H11+ 1 119.0855 -46.41 + 120.06 C8H8O+ 1 120.057 25.27 + 121.06 C8H9O+ 1 121.0648 -39.58 + 122.06 C4H10O4+ 1 122.0574 21.63 + 129.07 C10H9+ 1 129.0699 0.96 + 130.08 C10H10+ 1 130.0777 17.67 + 131.05 C9H7O+ 1 131.0491 6.55 + 133.06 C9H9O+ 1 133.0648 -36.01 + 135.05 C8H7O2+ 1 135.0441 44.02 + 135.11 C10H15+ 1 135.1168 -50.53 + 141.07 C11H9+ 1 141.0699 0.87 + 143.08 C11H11+ 1 143.0855 -38.63 + 145.07 C10H9O+ 1 145.0648 35.91 + 146.09 C7H14O3+ 1 146.0937 -25.64 + 147.12 C11H15+ 1 147.1168 21.57 + 149.13 C11H17+ 1 149.1325 -16.61 + 152.06 C12H8+ 1 152.0621 -13.49 + 153.07 C12H9+ 1 153.0699 0.81 + 157.1 C12H13+ 1 157.1012 -7.49 + 159.11 C12H15+ 2 159.1168 -42.9 + 161.13 C12H17+ 1 161.1325 -15.37 + 163.15 C12H19+ 1 163.1481 11.48 + 165.07 C13H9+ 1 165.0699 0.75 + 166.08 C13H10+ 1 166.0777 13.84 + 167.09 C13H11+ 1 167.0855 26.77 + 168.06 C12H8O+ 1 168.057 18.05 + 168.09 C13H12+ 1 168.0934 -19.94 + 169.02 C11H5O2+ 1 169.0284 -49.73 + 170.08 C12H10O+ 1 170.0726 43.41 + 171.11 C13H15+ 2 171.1168 -39.9 + 173.06 C11H9O2+ 1 173.0597 1.7 + 175.15 C13H19+ 1 175.1481 10.69 + 177.07 C14H9+ 1 177.0699 0.7 + 177.16 C13H21+ 1 177.1638 -21.32 + 178.08 C14H10+ 1 178.0777 12.91 + 179.08 C14H11+ 2 179.0855 -30.86 + 179.15 C12H19O+ 1 179.143 38.84 + 180.1 C14H12+ 1 180.0934 36.92 + 181.07 C13H9O+ 1 181.0648 28.77 + 182.08 C13H10O+ 1 182.0726 40.55 + 183.08 C13H11O+ 1 183.0804 -2.41 + 184.08 C9H12O4+ 2 184.073 37.97 + 185.09 C13H13O+ 2 185.0961 -32.91 + 186.11 C13H14O+ 1 186.1039 32.69 + 187.15 C14H19+ 1 187.1481 10.01 + 188.08 C12H12O2+ 1 188.0832 -16.91 + 190.17 C14H22+ 1 190.1716 -8.42 + 191.18 C14H23+ 1 191.1794 3 + 193.07 C14H9O+ 1 193.0648 26.98 + 194.07 C14H10O+ 1 194.0726 -13.48 + 195.08 C14H11O+ 1 195.0804 -2.26 + 196.09 C14H12O+ 1 196.0883 8.84 + 197.07 C13H9O2+ 2 197.0597 52.24 + 198.07 C13H10O2+ 1 198.0675 12.47 + 199.08 C13H11O2+ 1 199.0754 23.33 + 200.08 C13H12O2+ 1 200.0832 -15.9 + 201.08 C13H13O2+ 1 201.091 -54.73 + 201.16 C15H21+ 2 201.1638 -18.78 + 203.08 C16H11+ 2 203.0855 -27.21 + 203.18 C15H23+ 1 203.1794 2.82 + 204.18 C15H24+ 2 204.1873 -35.52 + 206.07 C15H10O+ 1 206.0726 -12.7 + 208.09 C15H12O+ 1 208.0883 8.33 + 209.1 C15H13O+ 1 209.0961 18.69 + 211.08 C14H11O2+ 1 211.0754 22 + 212.08 C14H12O2+ 1 212.0832 -15 + 213.09 C14H13O2+ 1 213.091 -4.72 + 214.1 C14H14O2+ 1 214.0988 5.46 + 215.1 C14H15O2+ 1 215.1067 -30.94 + 215.18 C16H23+ 1 215.1794 2.66 + 217.2 C16H25+ 1 217.1951 22.67 + 219.09 C16H11O+ 2 219.0804 43.63 + 219.17 C15H23O+ 2 219.1743 -19.81 + 220.18 C15H24O+ 2 220.1822 -9.84 + 221.1 C16H13O+ 1 221.0961 17.68 + 221.19 C15H25O+ 1 221.19 0.04 + 222.1 C16H14O+ 2 222.1039 -17.63 + 223.08 C15H11O2+ 1 223.0754 20.82 + 224.08 C15H12O2+ 1 224.0832 -14.2 + 225.09 C15H13O2+ 1 225.091 -4.47 + 226.1 C15H14O2+ 1 226.0988 5.17 + 227.1 C15H15O2+ 1 227.1067 -29.31 + 227.18 C17H23+ 1 227.1794 2.52 + 228.11 C15H16O2+ 1 228.1145 -19.64 + 229.19 C17H25+ 2 229.1951 -22.15 + 231.13 C15H19O2+ 1 231.138 -34.42 + 233.09 C17H13O+ 2 233.0961 -26.13 + 237.09 C16H13O2+ 1 237.091 -4.24 + 238.1 C16H14O2+ 1 238.0988 4.91 + 239.11 C16H15O2+ 1 239.1067 13.98 + 240.11 C16H16O2+ 1 240.1145 -18.66 + 241.12 C16H17O2+ 1 241.1223 -9.56 + 247.17 C16H23O2+ 1 247.1693 3.01 + 251.19 C15H25NO2+ 1 251.188 8.04 + 253.19 C19H25+ 2 253.1951 -20.05 + 267.12 C21H15+ 1 267.1168 11.88 + 268.14 C18H20O2+ 1 268.1458 -21.56 + 270.11 C20H14O+ 2 270.1039 22.52 + 278.11 C22H14+ 2 278.109 3.59 + 286.11 C17H18O4+ 2 286.12 -34.81 + 291.14 C20H19O2+ 1 291.138 7.02 + 295.11 C22H15O+ 2 295.1117 -5.9 + 296.13 C22H16O+ 2 296.1196 35.23 + 297.13 C22H17O+ 1 297.1274 8.78 + 299.1 C21H15O2+ 1 299.1067 -22.25 + 300.12 C21H16O2+ 2 300.1145 18.39 + 301.12 C21H17O2+ 1 301.1223 -7.66 + 302.11 C24H14+ 2 302.109 3.3 + 303.13 C21H19O2+ 1 303.138 -26.25 + 306.13 C20H18O3+ 2 306.125 16.18 + 313.12 C22H17O2+ 1 313.1223 -7.37 + 314.13 C22H18O2+ 1 314.1301 -0.42 + 315.13 C22H19O2+ 1 315.138 -25.25 + 316.14 C22H20O2+ 1 316.1458 -18.29 + 317.12 C21H17O3+ 2 317.1172 8.76 + 318.12 C21H18O3+ 2 318.125 -15.86 + 319.13 C21H19O3+ 3 319.1329 -9 + 320.14 C21H20O3+ 2 320.1407 -2.17 + 321.14 C21H21O3+ 2 321.1485 -26.53 + 329.12 C22H17O3+ 2 329.1172 8.44 + 331.13 C22H19O3+ 3 331.1329 -8.67 + 332.14 C22H20O3+ 2 332.1407 -2.1 + 333.14 C22H21O3+ 2 333.1485 -25.58 + 334.15 C22H22O3+ 2 334.1563 -18.99 + 425.18 C28H25O4+ 1 425.1747 12.38 +PK$NUM_PEAK: 128 +PK$PEAK: m/z int. rel.int. + 107.05 4 4 + 113 11 11 + 119.05 5 5 + 119.08 6 6 + 120.06 11 11 + 121.06 89 89 + 122.06 9 9 + 129.07 9 9 + 130.08 4 4 + 131.05 8 8 + 133.06 14 14 + 135.05 17 17 + 135.11 8 8 + 141.07 5 5 + 143.08 4 4 + 145.07 9 9 + 146.09 11 11 + 147.12 15 15 + 149.13 14 14 + 152.06 6 6 + 153.07 17 17 + 157.1 8 8 + 159.11 20 20 + 161.13 13 13 + 163.15 21 21 + 165.07 87 87 + 166.08 19 19 + 167.09 70 70 + 168.06 4 4 + 168.09 5 5 + 169.02 38 38 + 170.08 7 7 + 171.11 10 10 + 173.06 4 4 + 175.15 12 12 + 177.07 23 23 + 177.16 12 12 + 178.08 20 20 + 179.08 35 35 + 179.15 13 13 + 180.1 4 4 + 181.07 39 39 + 182.08 29 29 + 183.08 148 148 + 184.08 21 21 + 185.09 54 54 + 186.11 7 7 + 187.15 12 12 + 188.08 5 5 + 190.17 8 8 + 191.18 17 17 + 193.07 52 52 + 194.07 50 50 + 195.08 220 220 + 196.09 132 132 + 197.07 147 147 + 198.07 66 66 + 199.08 635 635 + 200.08 98 98 + 201.08 14 14 + 201.16 35 35 + 203.08 9 9 + 203.18 42 42 + 204.18 8 8 + 206.07 9 9 + 208.09 35 35 + 209.1 131 131 + 211.08 934 934 + 212.08 901 901 + 213.09 999 999 + 214.1 142 142 + 215.1 23 23 + 215.18 16 16 + 217.2 11 11 + 219.09 6 6 + 219.17 40 40 + 220.18 5 5 + 221.1 46 46 + 221.19 6 6 + 222.1 25 25 + 223.08 58 58 + 224.08 170 170 + 225.09 748 748 + 226.1 148 148 + 227.1 46 46 + 227.18 13 13 + 228.11 10 10 + 229.19 16 16 + 231.13 6 6 + 233.09 5 5 + 237.09 47 47 + 238.1 19 19 + 239.11 674 674 + 240.11 140 140 + 241.12 17 17 + 247.17 4 4 + 251.19 4 4 + 253.19 11 11 + 267.12 6 6 + 268.14 5 5 + 270.11 4 4 + 278.11 4 4 + 286.11 14 14 + 291.14 10 10 + 295.11 12 12 + 296.13 5 5 + 297.13 7 7 + 299.1 20 20 + 300.12 9 9 + 301.12 41 41 + 302.11 10 10 + 303.13 41 41 + 306.13 7 7 + 313.12 28 28 + 314.13 17 17 + 315.13 15 15 + 316.14 50 50 + 317.12 203 203 + 318.12 52 52 + 319.13 867 867 + 320.14 195 195 + 321.14 25 25 + 329.12 7 7 + 331.13 70 70 + 332.14 205 205 + 333.14 50 50 + 334.15 10 10 + 425.18 35 35 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000001.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000001.txt new file mode 100644 index 0000000..9a83fa4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000001.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-IPB_Halle-PN000001 +RECORD_TITLE: Keampferol; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Keampferol +CH$NAME: Robigenin +CH$NAME: 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04773804 +CH$SMILES: OC=1C=CC(=CC=1)C=2OC3=CC(O)=CC(O)=C3(C(=O)C=2(O)) +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: CAS 520-18-3 +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 447.179 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 287.052 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.017 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0910000000-63aed82d6564c67bfad9 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 91.053 29 29 + 93.033 46 46 + 97.028 19 19 + 103.052 26 26 + 105.034 70 70 + 107.049 89 89 + 109.027 47 47 + 111.011 36 36 + 115.055 72 72 + 119.046 41 41 + 121.028 377 377 + 122.029 29 29 + 127.050 26 26 + 128.060 84 84 + 129.070 50 50 + 131.048 39 39 + 133.030 29 29 + 135.048 25 25 + 136.016 19 19 + 137.022 112 112 + 139.051 41 41 + 145.062 69 69 + 147.042 98 98 + 153.017 999 999 + 154.021 74 74 + 157.063 167 167 + 161.055 33 33 + 165.018 85 85 + 171.042 50 50 + 185.060 51 51 + 213.054 129 129 + 214.057 25 25 + 217.051 19 19 + 229.047 61 61 + 241.046 19 19 + 258.048 37 37 + 287.049 48 48 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000002.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000002.txt new file mode 100644 index 0000000..d43cb86 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000002.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-IPB_Halle-PN000002 +RECORD_TITLE: Keampferol; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Keampferol +CH$NAME: Robigenin +CH$NAME: 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04773804 +CH$SMILES: OC=1C=CC(=CC=1)C=2OC3=CC(O)=CC(O)=C3(C(=O)C=2(O)) +CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H +CH$LINK: PUBCHEM CID:5280863 +CH$LINK: CAS 520-18-3 +CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID7020768 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 447.179 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 287.052 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.017 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0910000000-63aed82d6564c67bfad9 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 91.053 29 29 + 93.033 46 46 + 97.028 19 19 + 103.052 26 26 + 105.034 70 70 + 107.049 89 89 + 109.027 47 47 + 111.011 36 36 + 115.055 72 72 + 119.046 41 41 + 121.028 377 377 + 122.029 29 29 + 127.050 26 26 + 128.060 84 84 + 129.070 50 50 + 131.048 39 39 + 133.030 29 29 + 135.048 25 25 + 136.016 19 19 + 137.022 112 112 + 139.051 41 41 + 145.062 69 69 + 147.042 98 98 + 153.017 999 999 + 154.021 74 74 + 157.063 167 167 + 161.055 33 33 + 165.018 85 85 + 171.042 50 50 + 185.060 51 51 + 213.054 129 129 + 214.057 25 25 + 217.051 19 19 + 229.047 61 61 + 241.046 19 19 + 258.048 37 37 + 287.049 48 48 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000003.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000003.txt new file mode 100644 index 0000000..45e1b1d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000003.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-IPB_Halle-PN000003 +RECORD_TITLE: Naringenin; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Naringenin +CH$NAME: 5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$NAME: Salipurol +CH$COMPOUND_CLASS: Natural Product; flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.068473484 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: CAS 480-41-1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.027 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 427.979 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 273.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.016 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-2900000000-a5f564237b84d1e72d98 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 77.039 14 14 + 91.053 352 352 + 92.057 34 34 + 95.048 32 32 + 97.029 34 34 + 107.051 36 36 + 119.049 276 276 + 120.050 25 25 + 123.041 20 20 + 147.042 79 79 + 153.016 999 999 + 154.020 58 58 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000004.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000004.txt new file mode 100644 index 0000000..d1fac35 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000004.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-IPB_Halle-PN000004 +RECORD_TITLE: Naringenin; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Naringenin +CH$NAME: 5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one +CH$NAME: Salipurol +CH$COMPOUND_CLASS: Natural Product; flavanone +CH$FORMULA: C15H12O5 +CH$EXACT_MASS: 272.068473484 +CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 +CH$LINK: PUBCHEM CID:439246 +CH$LINK: CAS 480-41-1 +CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N +CH$LINK: COMPTOX DTXSID1022392 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.033 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7389-1204.74 +AC$CHROMATOGRAPHY: RETENTION_TIME 430.747 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 271.059 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 119.046 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0900000000-d8b01f761701c128b7bf +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 83.011 15 15 + 93.031 53 53 + 107.012 95 95 + 108.019 21 21 + 117.032 35 35 + 119.048 999 999 + 120.052 55 55 + 143.048 20 20 + 145.028 35 35 + 151.002 45 45 + 161.060 22 22 + 187.039 43 43 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000005.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000005.txt new file mode 100644 index 0000000..63c0d23 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000005.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-IPB_Halle-PN000005 +RECORD_TITLE: 2'-Hydroxygenistein; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein +CH$NAME: 2'-Hydroxy-genistein +CH$NAME: 5,7,2',4'-Tetrahydroxyisoflavone +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04773803999996 +CH$SMILES: OC1=CC=C(C(O)=C1)C2=COC3=CC(O)=CC(O)=C3(C2(=O)) +CH$IUPAC: InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H +CH$LINK: PUBCHEM CID:5282074 +CH$LINK: CAS 1156-78-1 +CH$LINK: INCHIKEY GSSOWCUOWLMMRJ-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID80151145 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.031 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7387-1204.74 +AC$CHROMATOGRAPHY: RETENTION_TIME 361.026 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 285.04 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 133.024 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0900000000-eb1c908e2b7ab5532501 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 89.035 50 50 + 107.016 52 52 + 109.023 39 39 + 121.033 50 50 + 123.039 84 84 + 131.047 51 51 + 132.019 77 77 + 133.028 999 999 + 134.030 81 81 + 143.048 44 44 + 145.036 62 62 + 146.039 27 27 + 147.032 74 74 + 148.019 106 106 + 149.024 253 253 + 151.020 60 60 + 157.034 66 66 + 171.047 90 90 + 172.047 32 32 + 173.038 67 67 + 174.036 34 34 + 175.039 258 258 + 176.037 34 34 + 185.051 45 45 + 187.038 53 53 + 189.053 29 29 + 195.045 43 43 + 198.031 64 64 + 199.038 108 108 + 201.017 62 62 + 211.040 35 35 + 215.031 43 43 + 217.053 45 45 + 229.048 36 36 + 240.045 39 39 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000006.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000006.txt new file mode 100644 index 0000000..fa6b74e --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000006.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-IPB_Halle-PN000006 +RECORD_TITLE: 2'-Hydroxygenistein; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein +CH$NAME: 2'-Hydroxy-genistein +CH$NAME: 5,7,2',4'-Tetrahydroxyisoflavone +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04773804 +CH$SMILES: OC1=CC=C(C(O)=C1)C2=COC3=CC(O)=CC(O)=C3(C2(=O)) +CH$IUPAC: InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H +CH$LINK: PUBCHEM CID:5282074 +CH$LINK: CAS 1156-78-1 +CH$LINK: INCHIKEY GSSOWCUOWLMMRJ-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID80151145 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 356.6 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 287.051 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.017 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0gb9-0920000000-86ef9d569e8b10bc7774 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 89.037 42 42 + 91.054 108 108 + 103.052 134 134 + 107.049 375 375 + 109.027 94 94 + 111.005 55 55 + 115.053 413 413 + 119.050 69 69 + 121.062 159 159 + 123.043 103 103 + 124.016 108 108 + 128.061 103 103 + 131.051 72 72 + 132.056 46 46 + 133.063 200 200 + 137.020 42 42 + 143.046 68 68 + 145.063 86 86 + 147.041 316 316 + 149.030 41 41 + 153.017 999 999 + 154.021 62 62 + 157.063 133 133 + 160.051 82 82 + 161.054 258 258 + 162.057 44 44 + 163.037 125 125 + 171.042 261 261 + 175.041 66 66 + 185.059 86 86 + 189.051 324 324 + 191.032 49 49 + 199.035 44 44 + 200.044 49 49 + 203.036 94 94 + 213.051 139 139 + 216.039 224 224 + 217.045 880 880 + 218.051 180 180 + 269.037 44 44 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000007.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000007.txt new file mode 100644 index 0000000..8fe67da --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000007.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-IPB_Halle-PN000007 +RECORD_TITLE: Chrysoeriol; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol +CH$NAME: 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone +CH$NAME: 3'-Methoxyapigenin +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C16H12O6 +CH$EXACT_MASS: 300.06338810399996 +CH$SMILES: COC1=CC(=CC=C1(O))C2=CC(=O)C3=C(O)C=C(O)C=C3(O2) +CH$IUPAC: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 +CH$LINK: PUBCHEM CID:5280666 +CH$LINK: CAS 491-71-4 +CH$LINK: INCHIKEY SCZVLDHREVKTSH-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID60197687 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 457.312 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 301.069 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 258.044 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0a4i-0090000000-d09c9acd5c6c18bab129 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 152.0110 5 5 + 153.0171 112 112 + 154.0233 5 5 + 184.0455 7 7 + 188.0434 5 5 + 201.0510 9 9 + 212.0478 5 5 + 229.0475 152 152 + 230.0565 17 17 + 257.0426 63 63 + 258.0502 999 999 + 259.0555 97 97 + 260.0560 17 17 + 286.0448 95 95 + 287.0549 13 13 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000008.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000008.txt new file mode 100644 index 0000000..ad5dd95 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000008.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-IPB_Halle-PN000008 +RECORD_TITLE: Chrysoeriol; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.12.12 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol +CH$NAME: 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone +CH$NAME: 3'-Methoxyapigenin +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C16H12O6 +CH$EXACT_MASS: 300.06338810399996 +CH$SMILES: COC1=CC(=CC=C1(O))C2=CC(=O)C3=C(O)C=C(O)C=C3(O2) +CH$IUPAC: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 +CH$LINK: PUBCHEM CID:5280666 +CH$LINK: CAS 491-71-4 +CH$LINK: INCHIKEY SCZVLDHREVKTSH-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID60197687 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 452.612 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 299.052 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 256.034 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0a59-0390000000-2ec674935b9c664e6e23 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 107.012 143 143 + 132.016 55 55 + 133.027 79 79 + 134.037 106 106 + 151.003 288 288 + 152.010 52 52 + 183.042 106 106 + 187.039 53 53 + 188.044 63 63 + 199.035 100 100 + 200.045 106 106 + 211.041 142 142 + 227.034 362 362 + 228.037 74 74 + 255.029 314 314 + 256.034 999 999 + 257.040 106 106 + 283.022 70 70 + 284.028 597 597 + 285.034 123 123 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000009.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000009.txt new file mode 100644 index 0000000..22656c6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000009.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PN000009 +RECORD_TITLE: Apigenin; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin +CH$NAME: 4',5,7-Trihydroxyflavone +CH$NAME: Spigenin +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC=1C=CC(=CC=1)C2=CC(=O)C3=C(O)C=C(O)C=C3(O2) +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +CH$LINK: PUBCHEM CID:5280443 +CH$LINK: CAS 520-36-5 +CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID6022391 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.034 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 439.633 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 269.042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 117.032 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0900000000-4514238d7b7c4f7798eb +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 105.032 16 16 + 107.010 69 69 + 117.032 999 999 + 118.036 97 97 + 121.026 58 58 + 149.023 35 35 + 151.001 57 57 + 159.042 45 45 + 183.043 22 22 + 227.031 23 23 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000010.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000010.txt new file mode 100644 index 0000000..31396e3 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000010.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-IPB_Halle-PN000010 +RECORD_TITLE: Apigenin; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin +CH$NAME: 4',5,7-Trihydroxyflavone +CH$NAME: Spigenin +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC=1C=CC(=CC=1)C2=CC(=O)C3=C(O)C=C(O)C=C3(O2) +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H +CH$LINK: PUBCHEM CID:5280443 +CH$LINK: CAS 520-36-5 +CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID6022391 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.027 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 435.889 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 271.057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.017 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-1900000000-51921732db8f71e60d13 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 91.053 300 300 + 92.057 22 22 + 97.029 22 22 + 111.009 19 19 + 115.054 65 65 + 119.049 321 321 + 120.053 21 21 + 121.028 148 148 + 125.021 21 21 + 131.049 27 27 + 141.070 60 60 + 145.028 208 208 + 146.033 27 27 + 153.017 999 999 + 154.021 64 64 + 155.046 38 38 + 163.037 49 49 + 168.054 20 20 + 169.059 29 29 + 171.029 19 19 + 197.056 45 45 + 229.047 17 17 + 242.059 16 16 + 243.062 28 28 + 271.056 93 93 + 272.061 18 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000011.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000011.txt new file mode 100644 index 0000000..4948eed --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000011.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PN000011 +RECORD_TITLE: 2'-Hydroxygenistein 4',7-O-diglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein 4',7-O-diglucoside +CH$NAME: 2'Hydroxygenistein 4',7-O-diglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.1533848800001 +CH$SMILES: C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C3=COC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c28-6-16-20(33)22(35)24(37)26(42-16)40-9-1-2-11(13(30)3-9)12-8-39-15-5-10(4-14(31)18(15)19(12)32)41-27-25(38)23(36)21(34)17(7-29)43-27/h1-5,8,16-17,20-31,33-38H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 +CH$LINK: PUBCHEM CID:101644597 +CH$LINK: INCHIKEY DGEFYIULIWNIBU-UMUUNPGWSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9252-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 246.395 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 611.164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 449.105 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0002-0000900000-2ff607867b72961260b8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 287.0547 30 30 + 449.1111 999 999 + 450.1136 131 131 + 451.1155 38 38 + 611.1719 35 35 + 612.1732 8 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000012.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000012.txt new file mode 100644 index 0000000..31e0c17 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000012.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PN000012 +RECORD_TITLE: 2'-Hydroxygenistein 8-C-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein 8-C-glucoside +CH$NAME: 2'-Hydroxygenistein-8-C-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C(=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)9(6-31-20(14)15)8-2-1-7(23)3-10(8)24/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21?/m1/s1 +CH$LINK: INCHIKEY HXZMIYTWLNHLCX-CFVFPOCXSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9266-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 223.831 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 449.111 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 413.08 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-01qa-0004900000-0052aaa3961ec85eff49 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 287.0529 6 6 + 299.0582 49 49 + 300.0615 9 9 + 311.0574 13 13 + 329.0684 238 238 + 330.0718 36 36 + 331.0762 9 9 + 339.0793 9 9 + 341.0696 8 8 + 353.0703 173 173 + 354.0716 31 31 + 355.0798 7 7 + 359.0790 97 97 + 360.0835 22 22 + 365.0654 18 18 + 367.0849 79 79 + 368.0855 14 14 + 371.0735 38 38 + 372.0781 9 9 + 383.0802 268 268 + 384.0830 54 54 + 385.0948 16 16 + 395.0794 249 249 + 396.0821 44 44 + 397.0869 10 10 + 413.0889 999 999 + 414.0897 157 157 + 415.0994 38 38 + 431.1002 874 874 + 432.1023 141 141 + 433.1036 31 31 + 449.1096 505 505 + 450.1111 93 93 + 451.1197 17 17 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000013.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000013.txt new file mode 100644 index 0000000..f8d1fd9 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000013.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-IPB_Halle-PN000013 +RECORD_TITLE: 2'-Hydroxygenistein 8-C-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein 8-C-glucoside +CH$NAME: 2'-Hydroxygenistein-8-C-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C(=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)9(6-31-20(14)15)8-2-1-7(23)3-10(8)24/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21?/m1/s1 +CH$LINK: INCHIKEY HXZMIYTWLNHLCX-CFVFPOCXSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7404-1204.74 +AC$CHROMATOGRAPHY: RETENTION_TIME 224.968 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 447.097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 327.047 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-004i-0029000000-883c90aca60b9d6963df +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 284.0341 35 35 + 285.0447 83 83 + 297.0398 160 160 + 298.0444 54 54 + 299.0524 139 139 + 327.0510 999 999 + 328.0564 157 157 + 329.0515 28 28 + 339.0540 51 51 + 357.0629 388 388 + 358.0656 88 88 + 359.0672 30 30 + 369.0602 53 53 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000014.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000014.txt new file mode 100644 index 0000000..4de80ca --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000014.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-IPB_Halle-PN000014 +RECORD_TITLE: Genistein 8-C-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 8-C-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C21H20O10 +CH$EXACT_MASS: 432.10564683999996 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1 +CH$LINK: PUBCHEM CID:5281757 +CH$LINK: CAS 66026-80-0 +CH$LINK: INCHIKEY HIWJJOYYZFELEZ-FFYOZGDPSA-N +CH$LINK: COMPTOX DTXSID10415186 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7404-1204.74 +AC$CHROMATOGRAPHY: RETENTION_TIME 254.12 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 431.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 311.049 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03di-0049000000-e0cbd8f4795e381ec9ce +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 117.038 12 12 + 149.021 10 10 + 159.044 5 5 + 161.023 11 11 + 163.040 7 7 + 173.023 5 5 + 191.032 13 13 + 203.036 5 5 + 268.042 7 7 + 269.049 19 19 + 281.049 18 18 + 282.056 11 11 + 283.061 539 539 + 284.064 58 58 + 285.067 8 8 + 293.046 19 19 + 295.059 5 5 + 309.038 7 7 + 311.056 999 999 + 312.061 133 133 + 313.064 21 21 + 314.049 5 5 + 323.056 36 36 + 324.058 8 8 + 341.068 52 52 + 342.069 9 9 + 431.099 13 13 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000015.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000015.txt new file mode 100644 index 0000000..10b2396 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000015.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-IPB_Halle-PN000015 +RECORD_TITLE: Genistein 8-C-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 8-C-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C21H20O10 +CH$EXACT_MASS: 432.10564683999996 +CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1 +CH$LINK: PUBCHEM CID:5281757 +CH$LINK: CAS 66026-80-0 +CH$LINK: INCHIKEY HIWJJOYYZFELEZ-FFYOZGDPSA-N +CH$LINK: COMPTOX DTXSID10415186 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9257-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 242.919 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 433.116 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 397.089 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00kb-0009500000-26078341f876bb1d4afa +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 217.0502 5 5 + 243.0305 5 5 + 283.0608 47 47 + 284.0641 16 16 + 295.0636 14 14 + 297.0768 6 6 + 311.0597 8 8 + 313.0713 279 279 + 314.0767 32 32 + 315.0777 8 8 + 323.0882 11 11 + 325.0724 4 4 + 337.0738 42 42 + 338.0758 6 6 + 343.0830 32 32 + 344.0872 5 5 + 349.0583 6 6 + 351.0887 40 40 + 352.0878 9 9 + 355.0801 20 20 + 356.0844 4 4 + 367.0828 210 210 + 368.0870 28 28 + 369.0914 16 16 + 379.0815 211 211 + 380.0888 28 28 + 381.0897 6 6 + 397.0938 999 999 + 398.0993 114 114 + 399.1009 28 28 + 415.1056 785 785 + 416.1063 108 108 + 417.1149 18 18 + 433.1159 386 386 + 434.1184 62 62 + 435.1253 17 17 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000016.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000016.txt new file mode 100644 index 0000000..f475e1c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000016.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-IPB_Halle-PN000016 +RECORD_TITLE: Chrysoeriol 8-C-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Scoparin +CH$NAME: Chrysoeriol 8-C-glucoside +CH$NAME: 8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one +CH$NAME: 8-C-beta-D-Glucopyranosylchrysoeriol +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C22H22O11 +CH$EXACT_MASS: 462.116211524 +CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O +CH$IUPAC: InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 +CH$LINK: CAS 301-16-6 +CH$LINK: INCHIKEY YXHFXGHAELQJGK-PGPONNFDSA-N +CH$LINK: PUBCHEM CID:20055255 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9266-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 277.095 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 463.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 427.105 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-002b-0003900000-423192baa65d1fc9ca34 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 313.0706 43 43 + 325.0714 11 11 + 343.0835 259 259 + 344.0892 52 52 + 345.0891 8 8 + 353.0988 45 45 + 355.0845 20 20 + 367.0830 225 225 + 368.0855 43 43 + 373.0953 136 136 + 374.0994 20 20 + 379.0839 16 16 + 381.1029 83 83 + 382.1034 23 23 + 385.0964 41 41 + 397.0956 258 258 + 398.1012 52 52 + 399.1004 18 18 + 409.0939 204 204 + 410.0969 41 41 + 411.1090 9 9 + 427.1053 999 999 + 428.1115 139 139 + 429.1129 22 22 + 445.1166 999 999 + 446.1180 181 181 + 447.1299 41 41 + 463.1264 634 634 + 464.1315 101 101 + 465.1357 25 25 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000017.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000017.txt new file mode 100644 index 0000000..22a0ccd --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000017.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-IPB_Halle-PN000017 +RECORD_TITLE: Chrysoeriol 8-C-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Scoparin +CH$NAME: Chrysoeriol 8-C-glucoside +CH$NAME: 8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one +CH$NAME: 8-C-beta-D-Glucopyranosylchrysoeriol +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C22H22O11 +CH$EXACT_MASS: 462.116211524 +CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O +CH$IUPAC: InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 +CH$LINK: CAS 301-16-6 +CH$LINK: INCHIKEY YXHFXGHAELQJGK-PGPONNFDSA-N +CH$LINK: PUBCHEM CID:20055255 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 278.164 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 461.111 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 341.067 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0007-0059000000-99f09ba37717f6510726 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 298.048 641 641 + 299.050 172 172 + 326.042 70 70 + 341.067 999 999 + 342.067 174 174 + 371.082 122 122 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000018.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000018.txt new file mode 100644 index 0000000..2d150d5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000018.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PN000018 +RECORD_TITLE: Chrysoeriol 7-O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol 7-O-glucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C22H22O11 +CH$EXACT_MASS: 462.116211524 +CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 +CH$LINK: CAS 19993-32-9 +CH$LINK: PUBCHEM CID:11294177 +CH$LINK: INCHIKEY GAMYVSCDDLXAQW-MIUGBVLSSA-N +CH$LINK: COMPTOX DTXSID20941966 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 334.771 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 463.124 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 301.072 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0009000000-817767554ca55c391d66 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 301.0719 999 999 + 302.0755 129 129 + 303.0793 19 19 + 463.1224 18 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000019.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000019.txt new file mode 100644 index 0000000..11ca039 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000019.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PN000019 +RECORD_TITLE: Luteone 4',7-O-diglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone 4',7-O-diglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C32H38O16 +CH$EXACT_MASS: 678.215985136 +CH$SMILES: C1=CC(=CC(=C1C3=COC2=CC(=C(C(=C2C3=O)O)CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O +CH$IUPAC: InChI=1S/C32H38O16/c1-12(2)3-5-15-18(46-32-30(43)28(41)26(39)21(10-34)48-32)8-19-22(23(15)36)24(37)16(11-44-19)14-6-4-13(7-17(14)35)45-31-29(42)27(40)25(38)20(9-33)47-31/h3-4,6-8,11,20-21,25-36,38-43H,5,9-10H2,1-2H3/t20-,21-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1 +CH$LINK: INCHIKEY JVOLPASYNIPHBV-HCSHWHRSSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.741-1204.75 +AC$CHROMATOGRAPHY: RETENTION_TIME 332.692 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 677.211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 515.161 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0002090000-9606a08bdf9705c362ee +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 353.105 315 315 + 515.162 999 999 + 516.167 262 262 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000020.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000020.txt new file mode 100644 index 0000000..0b28cb2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000020.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PN000020 +RECORD_TITLE: Luteone 4',7-O-diglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone 4',7-O-diglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C32H38O16 +CH$EXACT_MASS: 678.215985136 +CH$SMILES: C1=CC(=CC(=C1C3=COC2=CC(=C(C(=C2C3=O)O)CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O +CH$IUPAC: InChI=1S/C32H38O16/c1-12(2)3-5-15-18(46-32-30(43)28(41)26(39)21(10-34)48-32)8-19-22(23(15)36)24(37)16(11-44-19)14-6-4-13(7-17(14)35)45-31-29(42)27(40)25(38)20(9-33)47-31/h3-4,6-8,11,20-21,25-36,38-43H,5,9-10H2,1-2H3/t20-,21-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1 +CH$LINK: INCHIKEY JVOLPASYNIPHBV-HCSHWHRSSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 331.929 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 679.228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 517.169 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-02t9-0001590000-f93a5e0e687354b505a9 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 299.0529 50 50 + 355.1181 147 147 + 356.1271 34 34 + 461.1065 667 667 + 462.1163 173 173 + 517.1738 999 999 + 518.1735 301 301 + 519.1674 55 55 + 679.2215 67 67 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000021.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000021.txt new file mode 100644 index 0000000..ae85935 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000021.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-IPB_Halle-PN000021 +RECORD_TITLE: Biochanin A 8-C-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A 8-C-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C22H22O10 +CH$EXACT_MASS: 446.12129690399996 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)11-8-31-21-15(17(11)26)12(24)6-13(25)16(21)22-20(29)19(28)18(27)14(7-23)32-22/h2-6,8,14,18-20,22-25,27-29H,7H2,1H3/t14-,18-,19+,20-,22?/m1/s1 +CH$LINK: INCHIKEY ZLFFEHIHCGIVET-HOSHUCMYSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9257-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 323.321 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 447.133 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 411.113 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03fr-0003900000-1008140bd70a0999a98e +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 135.0453 3 3 + 217.0569 2 2 + 243.0306 2 2 + 285.0783 3 3 + 297.0774 28 28 + 298.0833 3 3 + 309.0732 7 7 + 310.0779 2 2 + 325.0838 3 3 + 327.0895 157 157 + 328.0929 24 24 + 329.0970 3 3 + 337.1033 7 7 + 339.0922 3 3 + 351.0879 144 144 + 352.0937 24 24 + 353.0919 4 4 + 355.0880 2 2 + 357.0987 89 89 + 358.1022 15 15 + 359.1106 2 2 + 363.0917 8 8 + 364.0885 2 2 + 365.1038 68 68 + 366.1101 12 12 + 367.1092 2 2 + 369.0993 28 28 + 370.1115 5 5 + 371.1085 1 1 + 375.0857 4 4 + 381.0994 217 217 + 382.1022 37 37 + 383.1137 12 12 + 384.1190 2 2 + 385.1024 1 1 + 387.1106 2 2 + 393.0997 192 192 + 394.1042 29 29 + 395.1101 5 5 + 399.1107 5 5 + 401.1210 1 1 + 411.1110 999 999 + 412.1129 155 155 + 413.1176 23 23 + 414.1158 3 3 + 429.1221 868 868 + 430.1254 143 143 + 431.1294 22 22 + 432.1311 3 3 + 447.1328 485 485 + 448.1381 64 64 + 449.1385 16 16 + 450.1463 2 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000022.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000022.txt new file mode 100644 index 0000000..613f858 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000022.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-IPB_Halle-PN000022 +RECORD_TITLE: Biochanin A 8-C-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A 8-C-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C22H22O10 +CH$EXACT_MASS: 446.121296904 +CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)11-8-31-21-15(17(11)26)12(24)6-13(25)16(21)22-20(29)19(28)18(27)14(7-23)32-22/h2-6,8,14,18-20,22-25,27-29H,7H2,1H3/t14-,18-,19+,20-,22?/m1/s1 +CH$LINK: INCHIKEY ZLFFEHIHCGIVET-HOSHUCMYSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7409-1204.75 +AC$CHROMATOGRAPHY: RETENTION_TIME 334.467 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 445.118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 325.074 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-004i-0049000000-c8fe6ddd06099e80103e +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 149.028 21 21 + 179.031 4 4 + 217.053 4 4 + 257.081 5 5 + 281.059 7 7 + 282.053 358 358 + 283.057 55 55 + 284.061 9 9 + 297.077 196 196 + 298.083 29 29 + 307.060 16 16 + 310.042 6 6 + 325.071 999 999 + 326.074 131 131 + 327.082 16 16 + 337.071 18 18 + 355.084 40 40 + 356.087 7 7 + 367.083 8 8 + 445.116 15 15 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000023.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000023.txt new file mode 100644 index 0000000..016c96f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000023.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PN000023 +RECORD_TITLE: 2'-Hydroxygenistein C-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein C-glucoside malonylated +CH$NAME: 2'Hydroxygenistein C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.100955384 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 260.387 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 533.084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 327.039 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-004i-0009000000-5f378dc6948b2ec71429 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 327.0393 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000024.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000024.txt new file mode 100644 index 0000000..c07d480 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000024.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-IPB_Halle-PN000024 +RECORD_TITLE: 2'-Hydroxygenistein C-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein C-glucoside malonylated +CH$NAME: 2'Hydroxygenistein C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.1009553839999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.926-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 243.15 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 535.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 535.098 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0001490000-dfb5d5ad36235a06af38 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 299.0516 36 36 + 329.0687 75 75 + 367.0825 41 41 + 383.0763 118 118 + 395.0787 120 120 + 413.0833 364 364 + 414.0909 105 105 + 431.0931 36 36 + 439.0607 40 40 + 455.0894 30 30 + 473.1002 87 87 + 474.1027 42 42 + 491.1124 28 28 + 517.0952 295 295 + 518.0959 57 57 + 535.1041 999 999 + 536.1086 193 193 + 537.1050 57 57 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000025.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000025.txt new file mode 100644 index 0000000..ade29c6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000025.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PN000025 +RECORD_TITLE: 2'-Hydroxygenistein C-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein C-glucoside malonylated +CH$NAME: 2'Hydroxygenistein C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.1009553839999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 272.453 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 533.079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 327.039 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-004i-0009000000-5403265019bc99a1aaf4 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 285.030 39 39 + 297.033 45 45 + 299.045 46 46 + 327.039 999 999 + 328.044 136 136 + 329.047 26 26 + 357.054 255 255 + 358.059 53 53 + 369.051 46 46 + 393.052 38 38 + 429.077 77 77 + 489.093 31 31 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000026.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000026.txt new file mode 100644 index 0000000..85fdcc4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000026.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-IPB_Halle-PN000026 +RECORD_TITLE: 2'-Hydroxygenistein C-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein C-glucoside malonylated +CH$NAME: 2'Hydroxygenistein C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.1009553839999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9266-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 270.066 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 535.109 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 535.109 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0007690000-eb1bfba6245a82f474ad +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 299.0547 83 83 + 311.0563 153 153 + 329.0668 450 450 + 330.0737 79 79 + 353.0658 283 283 + 354.0706 64 64 + 359.0781 64 64 + 367.0808 60 60 + 377.0677 100 100 + 395.0787 331 331 + 396.0819 79 79 + 413.0954 112 112 + 431.1101 94 94 + 449.1039 85 85 + 455.1005 337 337 + 456.1079 135 135 + 473.1165 329 329 + 474.1126 68 68 + 491.1234 119 119 + 499.0899 226 226 + 500.0932 56 56 + 517.1006 527 527 + 518.1075 102 102 + 519.0972 49 49 + 535.1113 999 999 + 536.1124 275 275 + 537.1390 79 79 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000027.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000027.txt new file mode 100644 index 0000000..15e1c36 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000027.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PN000027 +RECORD_TITLE: 2'-Hydroxygenistein C-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein C-glucoside malonylated +CH$NAME: 2'Hydroxygenistein C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.1009553839999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 273.132 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 533.093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 327.051 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-004i-0009000000-35a7958e4a35e11d02e1 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 285.038 31 31 + 297.046 41 41 + 299.055 56 56 + 327.051 999 999 + 328.056 143 143 + 329.064 26 26 + 339.050 25 25 + 357.062 261 261 + 358.064 65 65 + 365.067 14 14 + 369.063 52 52 + 393.069 29 29 + 429.081 89 89 + 430.084 19 19 + 447.094 15 15 + 489.106 27 27 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000028.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000028.txt new file mode 100644 index 0000000..384bfad --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000028.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-IPB_Halle-PN000028 +RECORD_TITLE: 2'-Hydroxygenistein C-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein C-glucoside malonylated +CH$NAME: 2'Hydroxygenistein C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.1009553839999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9254-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 260.12 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 535.112 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 535.102 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0006690000-e0f5101ae9a00417e8b2 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 287.0559 27 27 + 299.0583 42 42 + 311.0572 103 103 + 312.0616 20 20 + 329.0679 388 388 + 330.0702 55 55 + 353.0684 212 212 + 354.0726 42 42 + 359.0764 61 61 + 360.0839 17 17 + 367.0881 31 31 + 371.0817 20 20 + 377.0685 88 88 + 378.0690 18 18 + 383.0781 13 13 + 395.0796 229 229 + 396.0850 38 38 + 397.0847 10 10 + 413.0926 114 114 + 414.0928 24 24 + 431.1023 85 85 + 432.1059 20 20 + 437.0895 14 14 + 449.1136 62 62 + 450.1106 17 17 + 455.1028 319 319 + 456.1083 62 62 + 457.1046 18 18 + 473.1132 226 226 + 474.1143 63 63 + 475.1178 14 14 + 481.0918 22 22 + 491.1244 89 89 + 492.1274 22 22 + 499.0917 191 191 + 500.0969 52 52 + 517.0995 413 413 + 518.1088 78 78 + 519.1080 30 30 + 535.1132 999 999 + 536.1174 174 174 + 537.1185 56 56 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000029.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000029.txt new file mode 100644 index 0000000..5cdccad --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000029.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000029 +RECORD_TITLE: 2'-Hydroxygenistein O,C-diglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein O,C-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C30H32O19 +CH$EXACT_MASS: 696.153778804 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9252-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 230.299 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 697.164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 697.158 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0002-0000629000-4d2f977da169cc727066 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 431.1127 164 164 + 449.1102 629 629 + 491.1233 231 231 + 535.1121 343 343 + 697.1663 999 999 + 698.1649 322 322 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000030.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000030.txt new file mode 100644 index 0000000..c7a045b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000030.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PN000030 +RECORD_TITLE: 2'-Hydroxygenistein O,C-diglucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein O,C-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C30H32O19 +CH$EXACT_MASS: 696.153778804 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7421-1204.77 +AC$CHROMATOGRAPHY: RETENTION_TIME 263.344 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 695.148 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 489.101 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000j-0000900000-b9911661e105e466d253 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 285.0393 21 21 + 447.0947 680 680 + 448.1022 144 144 + 449.0958 37 37 + 489.1053 999 999 + 490.1045 214 214 + 491.1086 44 44 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000031.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000031.txt new file mode 100644 index 0000000..2c8ffe0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000031.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PN000031 +RECORD_TITLE: Genistein 4',7-O-diglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 4',7-O-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C30H32O18 +CH$EXACT_MASS: 680.158864184 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9268-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 321.532 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 681.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.056 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090030000-b6f46a0d14769cbf36ee +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 271.0635 999 999 + 519.1231 389 389 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000032.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000032.txt new file mode 100644 index 0000000..93d3f25 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000032.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PN000032 +RECORD_TITLE: Genistein 4',7-O-diglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 4',7-O-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C30H32O18 +CH$EXACT_MASS: 680.158864184 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9261-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 236.213 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 681.174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 433.108 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0040922000-fdd8b8e2feddb30a92b5 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 271.0625 589 589 + 272.0700 81 81 + 433.1173 999 999 + 434.1201 258 258 + 435.1039 66 66 + 519.1165 288 288 + 520.1188 63 63 + 681.1680 272 272 + 682.1637 121 121 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000033.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000033.txt new file mode 100644 index 0000000..de19921 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000033.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PN000033 +RECORD_TITLE: Genistein 4',7-O-diglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 4',7-O-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C30H32O18 +CH$EXACT_MASS: 680.158864184 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 235.886 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 681.168 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 433.114 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0030839000-d7ae3cc1e6f1cb6a4926 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 271.0590 438 438 + 433.1136 999 999 + 519.1161 400 400 + 681.1710 753 753 + 682.1664 335 335 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000034.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000034.txt new file mode 100644 index 0000000..b523259 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000034.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-IPB_Halle-PN000034 +RECORD_TITLE: Genistein C,O-diglucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein C,O-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C30H32O18 +CH$EXACT_MASS: 680.158864184 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7409-1204.75 +AC$CHROMATOGRAPHY: RETENTION_TIME 239.927 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 679.154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 431.103 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0000942000-ac12e2af5b31a7bffe70 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 311.0562 27 27 + 312.0659 6 6 + 341.0674 4 4 + 353.0622 4 4 + 413.0891 5 5 + 431.1012 999 999 + 432.1041 168 168 + 433.1091 25 25 + 434.1158 4 4 + 473.1128 29 29 + 474.1199 5 5 + 515.1227 456 456 + 516.1252 94 94 + 517.1332 15 15 + 518.1279 2 2 + 545.1293 5 5 + 635.1641 293 293 + 636.1668 73 73 + 637.1719 20 20 + 638.1694 3 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000035.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000035.txt new file mode 100644 index 0000000..0f56334 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000035.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-IPB_Halle-PN000035 +RECORD_TITLE: Genistein C,O-diglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein C,O-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C30H32O18 +CH$EXACT_MASS: 680.158864184 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9257-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 228.855 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 681.168 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 681.165 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0000229000-8dfa72a88bf61cf0f464 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 313.0716 8 8 + 367.0871 7 7 + 379.0821 16 16 + 397.0935 38 38 + 398.0977 8 8 + 415.1045 121 121 + 416.1071 25 25 + 433.1162 220 220 + 434.1201 42 42 + 435.1159 8 8 + 517.1349 40 40 + 518.1416 10 10 + 519.1331 19 19 + 531.1140 7 7 + 543.1313 13 13 + 561.1277 156 156 + 562.1304 44 44 + 563.1365 10 10 + 585.1281 26 26 + 586.1353 10 10 + 627.1399 8 8 + 637.1843 21 21 + 645.1459 10 10 + 663.1578 52 52 + 664.1631 14 14 + 681.1683 999 999 + 682.1733 228 228 + 683.1765 47 47 + 684.1813 7 7 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000036.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000036.txt new file mode 100644 index 0000000..2b1b231 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000036.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PN000036 +RECORD_TITLE: Chrysoeriol O-diglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol O-diglucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C28H32O16 +CH$EXACT_MASS: 624.169034944 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9266-1004.94 +AC$CHROMATOGRAPHY: RETENTION_TIME 241.114 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 625.18 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 463.127 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03di-0000900000-1ce18c0e6f4a812efa51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 463.1203 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000037.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000037.txt new file mode 100644 index 0000000..d654754 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000037.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PN000037 +RECORD_TITLE: Chrysoeriol O-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C25H24O14 +CH$EXACT_MASS: 548.116605448 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 372.155 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 547.098 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 299.046 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0002-0091000000-0a40aed010cdaeaa8c55 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 284.025 169 169 + 299.046 999 999 + 300.050 130 130 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000038.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000038.txt new file mode 100644 index 0000000..5660bff --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000038.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000038 +RECORD_TITLE: Chrysoeriol O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C25H24O14 +CH$EXACT_MASS: 548.116605448 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 357.982 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 549.127 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 301.071 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0009020000-3f3763f8312d99598d5e +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 301.0708 999 999 + 302.0746 186 186 + 303.0826 73 73 + 463.1248 110 110 + 549.1300 245 245 + 550.1268 40 40 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000039.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000039.txt new file mode 100644 index 0000000..9159826 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000039.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PN000039 +RECORD_TITLE: Genistein 7-O-glucosylglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 7-O-glucosylglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C30H32O18 +CH$EXACT_MASS: 680.158864184 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 299.416 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 681.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.06 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090000000-8c9b984e761ef8265536 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 271.0599 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000040.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000040.txt new file mode 100644 index 0000000..da46aa8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000040.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-IPB_Halle-PN000040 +RECORD_TITLE: Genistein C-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O13 +CH$EXACT_MASS: 518.106040764 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9268-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 279.368 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 519.118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 519.109 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014j-0008290000-54f4620af42519ec0167 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 273.0746 7 7 + 283.0597 23 23 + 295.0627 20 20 + 313.0706 71 71 + 314.0762 7 7 + 337.0687 12 12 + 349.0751 17 17 + 351.0904 37 37 + 361.0732 12 12 + 367.0846 165 165 + 368.0806 36 36 + 369.0932 16 16 + 379.0822 196 196 + 380.0885 41 41 + 381.0894 7 7 + 397.0941 696 696 + 398.0981 89 89 + 399.1009 21 21 + 415.1046 61 61 + 416.1114 13 13 + 423.0729 19 19 + 433.1139 13 13 + 439.1057 40 40 + 440.1206 9 9 + 453.0742 7 7 + 457.1156 110 110 + 458.1199 27 27 + 459.1141 7 7 + 475.1278 47 47 + 476.1295 11 11 + 483.1006 21 21 + 484.1057 7 7 + 501.1047 285 285 + 502.1094 61 61 + 503.1218 12 12 + 519.1148 999 999 + 520.1192 149 149 + 521.1199 42 42 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000041.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000041.txt new file mode 100644 index 0000000..e75b713 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000041.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PN000041 +RECORD_TITLE: Genistein 4',7-O-diglucoside dimalonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 4',7-O-diglucoside dimalonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C33H34O21 +CH$EXACT_MASS: 766.1592581079999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 338.389 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 767.164 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 767.172 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-01b9-0050210900-ac474663bad156a6737e +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 271.0586 837 837 + 461.2671 415 415 + 519.1266 201 201 + 767.1721 999 999 + 768.1696 264 264 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000042.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000042.txt new file mode 100644 index 0000000..1362c28 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000042.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000042 +RECORD_TITLE: Genistein 4',7-O-diglucoside dimalonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 4',7-O-diglucoside dimalonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C33H34O21 +CH$EXACT_MASS: 766.1592581079999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9261-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 278.464 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 767.168 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 519.115 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0010090400-e0dd363a250d6e68b269 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 271.0609 177 177 + 519.1165 999 999 + 520.1147 229 229 + 521.1138 66 66 + 767.1696 528 528 + 768.1718 129 129 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000043.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000043.txt new file mode 100644 index 0000000..af5c1cb --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000043.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PN000043 +RECORD_TITLE: Genistein 4',7-O-diglucoside dimalonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 4',7-O-diglucoside dimalonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C33H34O21 +CH$EXACT_MASS: 766.159258108 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7419-1204.76 +AC$CHROMATOGRAPHY: RETENTION_TIME 287.403 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 765.159 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 473.109 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0000900000-663c916b1bdd9bf90d1b +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 473.1095 999 999 + 474.1186 237 237 + 475.1181 42 42 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000044.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000044.txt new file mode 100644 index 0000000..4d34834 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000044.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PN000044 +RECORD_TITLE: 2'-Hydroxygenistein 7'-O-glucosylglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein 7'-O-glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.1533848800001 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.927-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 252.351 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 611.162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 449.101 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0002-0000900000-690e5ffa0d878e54b775 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 287.0566 37 37 + 449.1078 999 999 + 450.1117 163 163 + 451.1152 29 29 + 611.1610 39 39 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000045.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000045.txt new file mode 100644 index 0000000..7bce35a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000045.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PN000045 +RECORD_TITLE: 2'-Hydroxygenistein O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.1009553839999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9262-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 285.464 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 535.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.056 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-1cd9135caa76e44b2cb1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 287.0535 999 999 + 288.0581 166 166 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000046.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000046.txt new file mode 100644 index 0000000..6762bbc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000046.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PN000046 +RECORD_TITLE: 2'-Hydroxygenistein O-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 2'-Hydroxygenistein O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.1009553839999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 292.311 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 533.095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 285.038 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0092100000-b3386c5bbb191bbdff36 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 285.038 999 999 + 286.040 278 278 + 327.056 299 299 + 489.101 237 237 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000047.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000047.txt new file mode 100644 index 0000000..fa8f770 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000047.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PN000047 +RECORD_TITLE: Chrysoeriol glucosylglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C28H32O16 +CH$EXACT_MASS: 624.169034944 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9262-1004.93 +AC$CHROMATOGRAPHY: RETENTION_TIME 290.493 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 625.176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 301.067 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0009100000-ecd25ad89f69e22e62f7 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 127.0408 1 1 + 145.0493 3 3 + 301.0705 999 999 + 302.0739 97 97 + 303.0741 13 13 + 397.0868 1 1 + 427.1002 2 2 + 445.1069 2 2 + 463.1217 114 114 + 464.1239 19 19 + 465.1288 6 6 + 625.1746 70 70 + 626.1761 16 16 + 627.1774 5 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000048.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000048.txt new file mode 100644 index 0000000..8a6c211 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000048.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PN000048 +RECORD_TITLE: Chrysoeriol glucosylglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C28H32O16 +CH$EXACT_MASS: 624.169034944 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7412-1204.75 +AC$CHROMATOGRAPHY: RETENTION_TIME 298.397 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 623.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 299.054 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0002-0091002000-cad3faf68d2972e24093 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 284.033 41 41 + 299.055 999 999 + 300.057 116 116 + 301.060 27 27 + 623.166 157 157 + 624.174 45 45 + 625.175 30 30 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000049.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000049.txt new file mode 100644 index 0000000..7e0c304 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000049.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-IPB_Halle-PN000049 +RECORD_TITLE: Chrysoeriol 8-C-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol 8-C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C25H25O14 +CH$EXACT_MASS: 549.12443048 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9266-1004.94 +AC$CHROMATOGRAPHY: RETENTION_TIME 312.636 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 549.127 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 549.116 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0002-0003490000-f809bea7a9bed1745fe2 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 313.0685 17 17 + 325.0721 59 59 + 343.0831 292 292 + 344.0860 66 66 + 355.0774 14 14 + 367.0825 203 203 + 368.0888 33 33 + 373.0963 71 71 + 381.1048 29 29 + 391.0830 49 49 + 409.0902 152 152 + 410.0976 32 32 + 427.1022 78 78 + 428.1083 14 14 + 445.1190 67 67 + 463.1208 49 49 + 469.1146 275 275 + 470.1201 50 50 + 487.1297 179 179 + 488.1286 48 48 + 489.1241 20 20 + 495.0997 16 16 + 505.1336 118 118 + 506.1462 16 16 + 513.1096 153 153 + 514.1100 33 33 + 531.1113 275 275 + 532.1183 82 82 + 533.1229 16 16 + 549.1269 999 999 + 550.1274 209 209 + 551.1304 40 40 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000050.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000050.txt new file mode 100644 index 0000000..1324991 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000050.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-IPB_Halle-PN000050 +RECORD_TITLE: Genistein; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.12.11 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein +CH$NAME: 5,7-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$NAME: 4',5,7-Trihydroxyisoflavone +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC=1C=CC(=CC=1)C2=COC3=CC(O)=CC(O)=C3(C2(=O)) +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: CAS 446-72-0 +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.03 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 427.243 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 269.041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 133.027 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0900000000-65de4f48cb54e03719ab +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 91.019 65 65 + 105.033 79 79 + 107.013 125 125 + 117.033 64 64 + 123.042 60 60 + 130.039 35 35 + 131.047 74 74 + 132.020 350 350 + 133.027 999 999 + 134.035 224 224 + 135.043 314 314 + 143.049 55 55 + 151.004 44 44 + 154.040 60 60 + 155.050 91 91 + 156.053 37 37 + 157.031 120 120 + 158.035 53 53 + 159.043 350 350 + 160.047 31 31 + 167.047 31 31 + 169.062 36 36 + 171.044 35 35 + 173.062 32 32 + 180.055 129 129 + 181.060 60 60 + 182.039 52 52 + 183.043 129 129 + 184.047 26 26 + 195.041 44 44 + 196.049 91 91 + 199.036 43 43 + 201.051 50 50 + 213.054 29 29 + 223.040 43 43 + 224.045 81 81 + 225.052 25 25 + 239.031 33 33 + 241.045 25 25 + 269.043 98 98 + 270.044 27 27 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000051.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000051.txt new file mode 100644 index 0000000..30f08a4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000051.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-IPB_Halle-PN000051 +RECORD_TITLE: Genistein; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.12.09 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein +CH$NAME: 5,7-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$NAME: 4',5,7-Trihydroxyisoflavone +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC=1C=CC(=CC=1)C2=COC3=CC(O)=CC(O)=C3(C2(=O)) +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: CAS 446-72-0 +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.028 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 429.029 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 271.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.018 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0fr6-2900000000-746da0d84b8a598b37b0 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 89.039 40 40 + 91.054 938 938 + 92.056 54 54 + 97.028 37 37 + 103.054 52 52 + 107.049 145 145 + 115.054 437 437 + 116.059 59 59 + 117.068 49 49 + 119.049 184 184 + 121.029 171 171 + 127.053 56 56 + 128.059 84 84 + 129.069 43 43 + 131.050 161 161 + 135.043 64 64 + 137.026 35 35 + 141.068 471 471 + 142.075 55 55 + 144.055 95 95 + 145.055 86 86 + 147.046 54 54 + 149.024 97 97 + 150.032 54 54 + 152.057 48 48 + 153.018 999 999 + 154.023 80 80 + 155.048 94 94 + 159.046 81 81 + 165.015 43 43 + 168.058 71 71 + 169.063 314 314 + 170.067 59 59 + 172.051 36 36 + 183.041 42 42 + 187.068 38 38 + 197.060 262 262 + 198.063 40 40 + 200.044 110 110 + 213.053 49 49 + 215.069 142 142 + 243.063 59 59 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000052.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000052.txt new file mode 100644 index 0000000..b529302 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000052.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PN000052 +RECORD_TITLE: Genistein 7-O-glucosylglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein 7-O-glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C27H30O15 +CH$EXACT_MASS: 594.15847026 +CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4[C@H]([C@@H]([C@H]([C@@H](O4)CO)OC5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O15/c28-7-16-20(33)21(34)23(36)27(40-16)42-25-17(8-29)41-26(24(37)22(25)35)39-12-5-14(31)18-15(6-12)38-9-13(19(18)32)10-1-3-11(30)4-2-10/h1-6,9,16-17,20-31,33-37H,7-8H2/t16-,17-,20-,21+,22-,23-,24-,25-,26?,27?/m0/s1 +CH$LINK: INCHIKEY XJAZCXFILUKYFS-QYDRELJPSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 119.077 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 595.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.058 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090300000-2a890fd4aac4121c2be7 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 271.0583 999 999 + 272.0638 161 161 + 433.1133 431 431 + 595.1653 69 69 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000053.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000053.txt new file mode 100644 index 0000000..05804f7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000053.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PN000053 +RECORD_TITLE: Genistein C,O-diglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein C,O-diglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C27H30O15 +CH$EXACT_MASS: 594.15847026 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 142.34 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 595.168 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 433.112 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001j-0000940000-496d9c8bd181a0b53e0e +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 271.0620 44 44 + 397.0917 105 105 + 398.0958 29 29 + 415.1033 357 357 + 416.1068 65 65 + 433.1124 999 999 + 434.1172 165 165 + 435.1210 35 35 + 595.1671 705 705 + 596.1685 144 144 + 597.1751 42 42 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000054.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000054.txt new file mode 100644 index 0000000..8bb4475 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000054.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000054 +RECORD_TITLE: Genistein C,O-diglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein C,O-diglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C27H30O15 +CH$EXACT_MASS: 594.1584702600001 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 154.45 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 593.151 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 431.101 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0089-0000900000-d17afe80dd92f606ce29 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 311.0558 120 120 + 431.1007 999 999 + 432.1035 241 241 + 473.1071 980 980 + 474.1164 222 222 + 593.1591 92 92 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000055.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000055.txt new file mode 100644 index 0000000..8fe2eba --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000055.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-IPB_Halle-PN000055 +RECORD_TITLE: Apigenin 7-O-glucosylglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin 7-O-glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C27H30O15 +CH$EXACT_MASS: 594.1584702600001 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@H]([C@@H]([C@H]([C@@H](O4)CO)OC5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2/t17-,18-,20-,21+,22-,23-,24-,25-,26?,27?/m0/s1 +CH$LINK: INCHIKEY YONLJLRPNAUKHY-MDQCKWPLSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 276.394 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 593.151 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 593.151 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00kf-0080090000-04817ba00680801f630a +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 269.0434 910 910 + 593.1509 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000056.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000056.txt new file mode 100644 index 0000000..296d6b7 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000056.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000056 +RECORD_TITLE: Apigenin 7-O-glucosylglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin 7-O-glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C27H30O15 +CH$EXACT_MASS: 594.15847026 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@H]([C@@H]([C@H]([C@@H](O4)CO)OC5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2/t17-,18-,20-,21+,22-,23-,24-,25-,26?,27?/m0/s1 +CH$LINK: INCHIKEY YONLJLRPNAUKHY-MDQCKWPLSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9271-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 274.296 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 595.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.057 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090000000-ec90ac2b7a1e0cf4af4f +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 271.0607 999 999 + 272.0628 115 115 + 273.0699 24 24 + 433.1136 74 74 + 595.1602 18 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000057.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000057.txt new file mode 100644 index 0000000..03d81d8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000057.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-IPB_Halle-PN000057 +RECORD_TITLE: Luteolin 3',7-O-diglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one +CH$NAME: luteolin-3',7-di-O-glucoside +CH$NAME: Luteolin 3',7-O-diglucoside +CH$NAME: Luteolin-7,3'-di-O-glucoside +CH$NAME: Lutl-3p-Glc-7-Glc +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 +CH$LINK: CAS 52187-80-1 +CH$LINK: CHEMSPIDER 4590322 +CH$LINK: COMPTOX DTXSID90200214 +CH$LINK: INCHIKEY BISZYPSIZGKOFA-IPOZFMEPSA-N +CH$LINK: KNAPSACK C00004290 +CH$LINK: NIKKAJI J279.475F +CH$LINK: PUBCHEM CID:5490298 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 207.968 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 609.147 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 447.093 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0002-0000900000-460b180f7125582943ae +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 285.0392 24 24 + 447.0927 999 999 + 448.0968 214 214 + 449.0982 42 42 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000058.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000058.txt new file mode 100644 index 0000000..da14e9d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000058.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PN000058 +RECORD_TITLE: Luteolin 3',7-O-diglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one +CH$NAME: luteolin-3',7-di-O-glucoside +CH$NAME: Luteolin 3',7-O-diglucoside +CH$NAME: Luteolin-7,3'-di-O-glucoside +CH$NAME: Lutl-3p-Glc-7-Glc +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C27H30O16 +CH$EXACT_MASS: 610.15338 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 +CH$LINK: CAS 52187-80-1 +CH$LINK: CHEMSPIDER 4590322 +CH$LINK: COMPTOX DTXSID90200214 +CH$LINK: INCHIKEY BISZYPSIZGKOFA-IPOZFMEPSA-N +CH$LINK: KNAPSACK C00004290 +CH$LINK: NIKKAJI J279.475F +CH$LINK: PUBCHEM CID:5490298 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 246.395 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 611.163 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 449.109 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0002-0000900000-4d2425a4bbb78e6c2a26 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 287.0541 30 30 + 449.1095 999 999 + 450.1126 131 131 + 451.1146 38 38 + 611.1686 35 35 + 612.1738 8 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000059.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000059.txt new file mode 100644 index 0000000..c15d02a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000059.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PN000059 +RECORD_TITLE: Luteolin 7-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteolin 7-O-glucoside +CH$NAME: Luteolin-7-O-glucoside +CH$NAME: 7-O-Beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone +CH$NAME: Cynaroside +CH$NAME: Glucoluteolin +CH$NAME: Luteoloside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: PUBCHEM CID:5280637 +CH$LINK: CAS 5373-11-5 +CH$LINK: INCHIKEY PEFNSGRTCBGNAN-QNDFHXLGSA-N +CH$LINK: COMPTOX DTXSID50949617 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 308.566 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 447.094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 285.04 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-46d449cdec05ae23c066 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 285.040 999 999 + 286.044 159 159 + 287.047 26 26 + 412.830 70 70 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000060.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000060.txt new file mode 100644 index 0000000..d8297d6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000060.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PN000060 +RECORD_TITLE: Luteolin 7-O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteolin 7-O-glucoside +CH$NAME: Luteolin-7-O-glucoside +CH$NAME: 7-O-Beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone +CH$NAME: Cynaroside +CH$NAME: Glucoluteolin +CH$NAME: Luteoloside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: PUBCHEM CID:5280637 +CH$LINK: CAS 5373-11-5 +CH$LINK: INCHIKEY PEFNSGRTCBGNAN-QNDFHXLGSA-N +CH$LINK: COMPTOX DTXSID50949617 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 294.633 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 449.109 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.055 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-8f96b4ff917915ae69b2 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 287.055 999 999 + 288.059 111 111 + 289.062 15 15 + 449.105 13 13 + 450.111 3 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000061.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000061.txt new file mode 100644 index 0000000..f63e31c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000061.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PN000061 +RECORD_TITLE: Luteolin 4'-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteolin 4'-O-glucoside +CH$NAME: 4',5,7-TetrahydroxyFLAVone-4'-GLUCOSide +CH$NAME: Luteolin-4'-O-glucoside +CH$NAME: 3',4',5,7-TetrahydroxyFLAVone-4'-GLUCOSide +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: PUBCHEM CID:5319116 +CH$LINK: CAS 6920-38-3 +CH$LINK: INCHIKEY UHNXUSWGOJMEFO-QNDFHXLGSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 330.714 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 447.093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 412.828 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03di-0030900000-5ff80f584049812dd369 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 285.041 520 520 + 412.828 999 999 + 413.815 241 241 + 414.817 242 242 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000062.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000062.txt new file mode 100644 index 0000000..619b088 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000062.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PN000062 +RECORD_TITLE: Luteolin 4'-O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteolin 4'-O-glucoside +CH$NAME: 4',5,7-TetrahydroxyFLAVone-4'-GLUCOSide +CH$NAME: Luteolin-4'-O-glucoside +CH$NAME: 3',4',5,7-TetrahydroxyFLAVone-4'-GLUCOSide +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: PUBCHEM CID:5319116 +CH$LINK: CAS 6920-38-3 +CH$LINK: INCHIKEY UHNXUSWGOJMEFO-QNDFHXLGSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 323.782 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 449.109 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.054 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090300000-f7e285f8879fa422d933 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 287.0542 999 999 + 288.0556 176 176 + 449.1108 327 327 + 450.1118 66 66 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000063.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000063.txt new file mode 100644 index 0000000..3ecf704 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000063.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PN000063 +RECORD_TITLE: Kaempferol O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Kaempferol O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.100955384 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 310.527 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 535.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.053 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-35e3f599ae098569b2bd +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 287.0526 999 999 + 288.0576 155 155 + 449.1082 39 39 + 535.1070 110 110 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000064.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000064.txt new file mode 100644 index 0000000..62bbf1b --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000064.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-IPB_Halle-PN000064 +RECORD_TITLE: Luteolin O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteolin O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.100955384 +CH$SMILES: N/A +CH$IUPAC: N/A +CH$LINK: PUBCHEM CID:5319116 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 347.9 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 535.112 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.054 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090010000-c3cb846b854503d037e3 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 127.0441 3 3 + 287.0544 999 999 + 288.0581 108 108 + 289.0616 15 15 + 449.1083 13 13 + 450.1135 3 3 + 491.1232 5 5 + 492.1277 3 3 + 517.0998 3 3 + 535.1100 189 189 + 536.1120 34 34 + 537.1191 9 9 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000065.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000065.txt new file mode 100644 index 0000000..03b1ff4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000065.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000065 +RECORD_TITLE: Luteolin O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteolin O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O14 +CH$EXACT_MASS: 534.1009553839999 +CH$SMILES: N/A +CH$IUPAC: N/A +CH$LINK: PUBCHEM CID:5319116 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 333.835 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 535.112 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.055 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-7d6be803aad6f47828d2 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 287.0545 999 999 + 288.0588 116 116 + 289.0599 17 17 + 535.1096 61 61 + 536.1120 18 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000066.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000066.txt new file mode 100644 index 0000000..0684849 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000066.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PN000066 +RECORD_TITLE: Apigenin 7-O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin-7-O-glucoside +CH$NAME: Apigetrin +CH$NAME: Cosmosiin +CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O10 +CH$EXACT_MASS: 432.10565 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: CAS 578-74-5 +CH$LINK: CHEBI 16778 +CH$LINK: CHEMSPIDER 4444290 +CH$LINK: INCHIKEY KMOUJOKENFFTPU-QNDFHXLGSA-N +CH$LINK: KEGG C04608 +CH$LINK: KNAPSACK C00001017 +CH$LINK: NIKKAJI J22.571A +CH$LINK: PUBCHEM CID:5280704 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 305.689 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 433.111 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.059 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090000000-bf97a834e5af15a4458b +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 271.059 999 999 + 272.062 111 111 + 273.066 13 13 + 433.113 13 13 + 434.105 2 2 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000067.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000067.txt new file mode 100644 index 0000000..c65964a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000067.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PN000067 +RECORD_TITLE: Apigenin 7-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin-7-O-glucoside +CH$NAME: Apigetrin +CH$NAME: Cosmosiin +CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O10 +CH$EXACT_MASS: 432.10565 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 +CH$LINK: CAS 578-74-5 +CH$LINK: CHEBI 16778 +CH$LINK: CHEMSPIDER 4444290 +CH$LINK: INCHIKEY KMOUJOKENFFTPU-QNDFHXLGSA-N +CH$LINK: KEGG C04608 +CH$LINK: KNAPSACK C00001017 +CH$LINK: NIKKAJI J22.571A +CH$LINK: PUBCHEM CID:5280704 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 311.62 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 269.046 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0090000000-046e7b020d5fe28eb1f5 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 268.038 888 888 + 269.046 999 999 + 270.051 125 125 + 431.104 110 110 + 432.104 33 33 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000068.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000068.txt new file mode 100644 index 0000000..d183e90 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000068.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-IPB_Halle-PN000068 +RECORD_TITLE: Apigenin C-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O13 +CH$EXACT_MASS: 518.106040764 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 287.143 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 519.117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 519.116 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0017890000-7c1f3d99d310f3dc90e5 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 271.0614 20 20 + 283.0610 45 45 + 295.0607 124 124 + 296.0630 23 23 + 313.0714 510 510 + 314.0750 60 60 + 315.0803 8 8 + 337.0714 81 81 + 338.0727 13 13 + 343.0849 19 19 + 351.0875 26 26 + 355.0801 12 12 + 361.0741 73 73 + 362.0788 17 17 + 367.0763 16 16 + 379.0818 267 267 + 380.0867 50 50 + 397.0930 183 183 + 398.0985 25 25 + 415.1045 128 128 + 416.1078 25 25 + 421.0887 15 15 + 433.1135 91 91 + 434.1191 14 14 + 439.1042 407 407 + 440.1106 73 73 + 441.1101 18 18 + 457.1167 270 270 + 458.1214 63 63 + 459.1139 10 10 + 465.0860 25 25 + 466.0934 13 13 + 475.1271 107 107 + 476.1330 12 12 + 483.0984 198 198 + 484.1037 49 49 + 485.1017 10 10 + 501.1051 394 394 + 502.1089 85 85 + 503.1107 19 19 + 519.1160 999 999 + 520.1219 162 162 + 521.1200 46 46 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000069.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000069.txt new file mode 100644 index 0000000..c802b87 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000069.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-IPB_Halle-PN000069 +RECORD_TITLE: Apigenin C-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O13 +CH$EXACT_MASS: 518.106040764 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 293.593 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 517.086 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 311.045 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03di-0009700000-075c8f500502251e41db +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 269.037 17 17 + 281.035 9 9 + 282.041 7 7 + 283.053 92 92 + 284.057 15 15 + 293.032 10 10 + 311.045 999 999 + 312.049 141 141 + 313.053 23 23 + 323.047 26 26 + 324.046 8 8 + 341.057 121 121 + 342.058 22 22 + 353.058 17 17 + 377.056 17 17 + 395.063 6 6 + 413.078 876 876 + 414.083 175 175 + 415.087 23 23 + 431.092 18 18 + 473.100 85 85 + 474.105 20 20 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000070.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000070.txt new file mode 100644 index 0000000..ceb00a2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000070.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PN000070 +RECORD_TITLE: Apigenin O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O13 +CH$EXACT_MASS: 518.106040764 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 331.595 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 519.115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.061 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090000000-d12f3260aed0ecccd999 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 127.0401 6 6 + 271.0611 999 999 + 272.0649 116 116 + 273.0662 22 22 + 433.1112 11 11 + 519.1166 22 22 + 520.1175 6 6 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000071.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000071.txt new file mode 100644 index 0000000..71ac6e2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000071.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000071 +RECORD_TITLE: Apigenin O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O13 +CH$EXACT_MASS: 518.106040764 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 338.747 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 519.118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.06 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090000000-686a8986b2c69a631705 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 271.0600 999 999 + 272.0630 97 97 + 273.0683 14 14 + 519.1173 83 83 + 520.1298 14 14 + 521.1193 5 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000072.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000072.txt new file mode 100644 index 0000000..ba2a295 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000072.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PN000072 +RECORD_TITLE: Apigenin O-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O13 +CH$EXACT_MASS: 518.106040764 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 356.72 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 473.105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 269.046 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0090600000-f76a24a3d892d5762bd8 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 268.037 356 356 + 269.046 999 999 + 434.808 562 562 + 473.113 399 399 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000073.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000073.txt new file mode 100644 index 0000000..68fabaa --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000073.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PN000073 +RECORD_TITLE: Apigenin O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O13 +CH$EXACT_MASS: 518.106040764 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 358.763 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 519.114 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.06 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090030000-d0a89ea2f7a6d523311b +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 271.0602 999 999 + 272.0628 130 130 + 519.1157 329 329 + 520.1182 109 109 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000074.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000074.txt new file mode 100644 index 0000000..af640b0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000074.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PN000074 +RECORD_TITLE: Apigenin O-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Apigenin O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C24H22O13 +CH$EXACT_MASS: 518.106040764 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 360.9 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 473.109 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 268.039 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0090500000-1e251848132eaf14d877 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 268.039 999 999 + 269.046 959 959 + 434.808 506 506 + 473.109 756 756 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000075.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000075.txt new file mode 100644 index 0000000..31b37e0 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000075.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PN000075 +RECORD_TITLE: Biochanin A O-triglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A O-triglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C34H42O20 +CH$EXACT_MASS: 770.226943744 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 307.499 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 771.238 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 609.178 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0a4r-0050209000-6a3b7939d5fd126fdb31 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 285.0765 833 833 + 447.1227 361 361 + 609.1782 999 999 + 610.1874 278 278 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000076.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000076.txt new file mode 100644 index 0000000..c778841 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000076.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-IPB_Halle-PN000076 +RECORD_TITLE: Chrysoeriol O-glucosylglucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol O-glucosylglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C31H34O19 +CH$EXACT_MASS: 710.1694288680001 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 343.618 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 709.433 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 665.176 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014j-0050009000-ebe8c87a8b7a2b13eace +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 284.0302 12 12 + 285.0363 9 9 + 299.0535 875 875 + 300.0587 98 98 + 301.0604 20 20 + 485.1104 19 19 + 503.1196 33 33 + 605.1577 37 37 + 606.1701 10 10 + 623.1658 132 132 + 624.1736 39 39 + 625.1661 10 10 + 665.1756 999 999 + 666.1758 228 228 + 667.1847 54 54 + 668.1794 15 15 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000077.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000077.txt new file mode 100644 index 0000000..94a3cbc --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000077.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PN000077 +RECORD_TITLE: Chrysoeriol O-glucosylglucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol O-glucosylglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C31H34O19 +CH$EXACT_MASS: 710.1694288680001 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 320.658 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 709.162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 299.054 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00dj-0030009000-ed93d1c31c1ebaa94eff +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 299.0544 999 999 + 300.0611 111 111 + 605.1547 476 476 + 606.1581 125 125 + 607.1591 39 39 + 623.1639 991 991 + 624.1697 271 271 + 625.1677 71 71 + 665.1768 180 180 + 666.1799 58 58 + 667.1779 42 42 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000078.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000078.txt new file mode 100644 index 0000000..64a4ef6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000078.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PN000078 +RECORD_TITLE: Chrysoeriol O-glucosylglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol O-glucosylglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C31H34O19 +CH$EXACT_MASS: 710.1694288680001 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 312.718 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 711.471 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 301.07 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0009000100-4e77d6fae165d4759276 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 301.0703 999 999 + 302.0731 88 88 + 303.0750 16 16 + 463.1225 66 66 + 464.1294 18 18 + 625.1698 11 11 + 711.1724 184 184 + 712.1799 40 40 + 713.1765 14 14 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000079.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000079.txt new file mode 100644 index 0000000..15053da --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000079.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PN000079 +RECORD_TITLE: Chrysoeriol O-glucosylglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol O-glucosylglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C31H34O19 +CH$EXACT_MASS: 710.169428868 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 338.873 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 711.436 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 301.072 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0w29-0009030500-15419ad1615e0bafe68b +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 301.0715 999 999 + 302.0731 87 87 + 549.1271 309 309 + 550.1214 83 83 + 555.0970 70 70 + 625.1744 47 47 + 711.1729 457 457 + 712.1760 149 149 + 713.1821 45 45 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000080.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000080.txt new file mode 100644 index 0000000..550b063 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000080.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PN000080 +RECORD_TITLE: Luteone O-glucosylglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone O-glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C32H38O16 +CH$EXACT_MASS: 678.2159851360001 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 329.744 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 679.223 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 517.172 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-02t9-0001690000-13c6dc35c1beac6e732f +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 299.0602 69 69 + 355.1214 246 246 + 356.1276 43 43 + 461.1074 728 728 + 462.1110 159 159 + 463.1226 41 41 + 517.1719 999 999 + 518.1733 324 324 + 519.1734 56 56 + 679.2225 103 103 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000081.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000081.txt new file mode 100644 index 0000000..309c602 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000081.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PN000081 +RECORD_TITLE: Luteone O-glucosylglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone O-glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C32H38O16 +CH$EXACT_MASS: 678.215985136 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.027 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 335.698 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 677.208 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 515.167 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0gb9-0005090000-651adf0970eafd0c61a6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 353.101 634 634 + 515.167 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000082.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000082.txt new file mode 100644 index 0000000..1774bbb --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000082.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000082 +RECORD_TITLE: Genistein xylosylglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Genistein xylosylglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C29H30O17 +CH$EXACT_MASS: 650.1482995 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 339.699 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 651.15 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 271.058 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00di-0090022000-7183138bdefe285a73f1 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 271.0584 999 999 + 272.0597 120 120 + 519.1075 292 292 + 520.1124 72 72 + 651.1561 284 284 + 652.1510 88 88 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000083.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000083.txt new file mode 100644 index 0000000..5453156 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000083.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PN000083 +RECORD_TITLE: Biochanin A 8-C-glucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A 8-C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C25H24O13 +CH$EXACT_MASS: 532.1216908279999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 362.598 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 487.127 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 325.073 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-004i-0039000000-45c2f511c8025fb29820 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 282.052 239 239 + 283.060 66 66 + 297.077 165 165 + 298.078 23 23 + 325.073 999 999 + 326.075 141 141 + 337.070 51 51 + 355.078 75 75 + 367.082 41 41 + 427.103 66 66 + 487.137 35 35 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000084.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000084.txt new file mode 100644 index 0000000..02c3108 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000084.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-IPB_Halle-PN000084 +RECORD_TITLE: Biochanin A 8-C-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A 8-C-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C25H24O13 +CH$EXACT_MASS: 532.1216908279999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 356.652 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 533.134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 533.133 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0007890000-c4f8b2104c393d3e2263 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 285.0754 27 27 + 297.0771 46 46 + 309.0767 153 153 + 310.0783 27 27 + 327.0897 462 462 + 328.0914 87 87 + 351.0877 230 230 + 352.0941 52 52 + 357.0975 72 72 + 365.1019 44 44 + 369.0985 29 29 + 375.0871 95 95 + 381.1007 23 23 + 393.1021 233 233 + 394.1078 62 62 + 411.1123 144 144 + 412.1096 40 40 + 429.1234 112 112 + 430.1237 39 39 + 447.1289 76 76 + 453.1212 380 380 + 454.1248 79 79 + 455.1227 25 25 + 471.1352 361 361 + 472.1382 90 90 + 479.1085 33 33 + 489.1461 139 139 + 490.1461 32 32 + 497.1098 184 184 + 498.1157 52 52 + 515.1238 426 426 + 516.1268 111 111 + 517.1367 26 26 + 533.1334 999 999 + 534.1382 289 289 + 535.1410 101 101 + 660.8069 25 25 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000085.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000085.txt new file mode 100644 index 0000000..4f3151f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000085.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PN000085 +RECORD_TITLE: Biochanin A O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C25H24O13 +CH$EXACT_MASS: 532.1216908279999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 455.29 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 533.134 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 285.077 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-0f88b78d9b4af831e79a +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 285.077 999 999 + 286.081 101 101 + 287.087 11 11 + 447.133 33 33 + 448.138 5 5 + 489.149 3 3 + 515.129 6 6 + 533.132 63 63 + 534.135 18 18 + 535.138 5 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000086.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000086.txt new file mode 100644 index 0000000..3b2146a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000086.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PN000086 +RECORD_TITLE: Biochanin A O-glucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A O-glucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C25H24O13 +CH$EXACT_MASS: 532.1216908279999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 458.018 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 533.131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 285.076 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-531da520f0f8379fa677 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 285.0760 999 999 + 286.0793 102 102 + 287.0829 13 13 + 447.1287 39 39 + 448.1301 11 11 + 449.1355 4 4 + 489.1377 6 6 + 515.1185 7 7 + 533.1279 80 80 + 534.1285 18 18 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000087.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000087.txt new file mode 100644 index 0000000..aad6e4f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000087.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PN000087 +RECORD_TITLE: Biochanin A O-glucosylglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A O-glucosylglucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C28H32O15 +CH$EXACT_MASS: 608.174120324 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 364.532 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 609.184 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 285.076 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-f84ba9dccd3b5ca03f4d +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 145.0527 5 5 + 285.0756 999 999 + 286.0797 99 99 + 287.0877 11 11 + 429.1245 4 4 + 447.1291 55 55 + 448.1372 9 9 + 449.1383 4 4 + 609.1815 33 33 + 610.1848 7 7 + 611.1953 3 3 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000088.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000088.txt new file mode 100644 index 0000000..700f0ce --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000088.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PN000088 +RECORD_TITLE: Luteone diglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C35H40O19 +CH$EXACT_MASS: 764.21637906 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 371.978 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 765.225 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 517.174 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0000392400-f888b28c8e6e87457c65 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 461.1115 581 581 + 517.1744 999 999 + 518.1802 463 463 + 547.1169 259 259 + 603.1760 542 542 + 765.2197 690 690 + 766.2317 193 193 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000089.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000089.txt new file mode 100644 index 0000000..2823f7c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000089.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PN000089 +RECORD_TITLE: Luteone diglucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C35H40O19 +CH$EXACT_MASS: 764.21637906 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 373.813 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 763.212 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 515.158 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-066r-0001090000-aeb489b7fba2efbb22b3 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 353.1056 85 85 + 377.1032 52 52 + 395.1177 174 174 + 396.1176 38 38 + 515.1577 999 999 + 516.1587 230 230 + 517.1622 43 43 + 539.1547 52 52 + 557.1689 553 553 + 558.1693 165 165 + 559.1720 43 43 + 581.1624 30 30 + 719.2305 66 66 + 720.2172 29 29 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000090.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000090.txt new file mode 100644 index 0000000..c9dafd2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000090.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PN000090 +RECORD_TITLE: Luteone diglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C35H40O19 +CH$EXACT_MASS: 764.21637906 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 366.952 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 765.225 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 603.169 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0uxr-0001259500-6e46f0c997b3ee80eb17 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 355.1197 241 241 + 461.1066 379 379 + 517.1725 472 472 + 547.1062 246 246 + 603.1694 999 999 + 604.1749 197 197 + 765.2178 528 528 + 766.2273 169 169 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000091.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000091.txt new file mode 100644 index 0000000..d63c9b8 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000091.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PN000091 +RECORD_TITLE: Luteone diglucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C35H40O19 +CH$EXACT_MASS: 764.21637906 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 376.836 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 719.22 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 515.164 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0000090000-a116aeda1b48587956cd +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 515.1644 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000092.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000092.txt new file mode 100644 index 0000000..beaafb6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000092.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-IPB_Halle-PN000092 +RECORD_TITLE: Biochanin A glucosylglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A glucosylglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C31H34O18 +CH$EXACT_MASS: 694.1745142479999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 383.044 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 695.474 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 285.076 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090001000-15be4caed743381697cf +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 231.0501 6 6 + 285.0756 999 999 + 286.0804 123 123 + 287.0790 13 13 + 447.1352 46 46 + 448.1346 10 10 + 609.1935 11 11 + 695.1830 161 161 + 696.1841 43 43 + 697.1956 10 10 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000093.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000093.txt new file mode 100644 index 0000000..9f03eae --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000093.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PN000093 +RECORD_TITLE: Biochanin A O-diglucoside malonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A O-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C31H34O18 +CH$EXACT_MASS: 694.174514248 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 404.164 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 695.449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 285.076 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000j-0090025000-ce4d2b7c7bcc73e288ff +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 285.0758 999 999 + 286.0791 117 117 + 533.1306 206 206 + 534.1392 72 72 + 695.1834 462 462 + 696.1893 129 129 + 697.2003 44 44 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000094.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000094.txt new file mode 100644 index 0000000..25c9c2f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000094.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PN000094 +RECORD_TITLE: Biochanin A O-diglucoside malonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A O-diglucoside malonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C31H34O18 +CH$EXACT_MASS: 694.174514248 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 409.115 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 649.177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 283.059 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0090000000-e6a9fb8f03e34ab6b75b +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 283.059 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000095.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000095.txt new file mode 100644 index 0000000..da75b25 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000095.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PN000095 +RECORD_TITLE: Chrysoeriol diglucoside methylmalonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Chrysoeriol diglucoside methylmalonylated +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C32H36O19 +CH$EXACT_MASS: 724.1850789319999 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 391.965 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 725.186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 301.068 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0009000000-67dfa8a025cfdb791482 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 301.0676 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000096.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000096.txt new file mode 100644 index 0000000..81f0fd6 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000096.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-IPB_Halle-PN000096 +RECORD_TITLE: Biochanin A glucosylglucoside dimalonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A glucosylglucoside dimalonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C34H36O21 +CH$EXACT_MASS: 780.174908172 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 416.788 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 781.549 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 781.185 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0000000900-e7f465ab2bffbb0815fb +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 127.0422 1 1 + 231.0481 1 1 + 273.0591 1 1 + 285.0754 89 89 + 286.0790 10 10 + 287.0853 1 1 + 443.0812 1 1 + 447.1388 1 1 + 461.0970 1 1 + 489.1465 1 1 + 515.1179 1 1 + 533.1321 45 45 + 534.1343 9 9 + 535.1337 2 2 + 651.1978 1 1 + 695.1829 57 57 + 696.1876 15 15 + 697.1864 3 3 + 698.1899 1 1 + 737.1943 11 11 + 738.1978 3 3 + 739.2018 1 1 + 763.1735 7 7 + 764.1699 2 2 + 765.1863 1 1 + 781.1847 999 999 + 782.1874 288 288 + 783.1874 60 60 + 784.1946 5 5 + 785.1934 1 1 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000097.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000097.txt new file mode 100644 index 0000000..f782f13 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000097.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-IPB_Halle-PN000097 +RECORD_TITLE: Biochanin A glucosylglucoside dimalonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A glucosylglucoside dimalonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C34H36O21 +CH$EXACT_MASS: 780.174908172 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 397.696 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 781.185 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 285.076 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001r-0090020700-b0a38a8696f319b9fce3 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 285.0757 999 999 + 286.0774 129 129 + 533.1302 318 318 + 781.1884 604 604 + 782.1866 246 246 + 783.1859 93 93 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000098.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000098.txt new file mode 100644 index 0000000..8904b22 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000098.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-IPB_Halle-PN000098 +RECORD_TITLE: Biochanin A glucosylglucoside dimalonylated; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A glucosylglucoside dimalonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C34H36O21 +CH$EXACT_MASS: 780.174908172 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 427.986 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 779.508 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 283.061 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0090003000-40457d7c9b74ff8f7ea3 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 283.061 999 999 + 284.065 95 95 + 285.071 16 16 + 325.072 11 11 + 469.117 9 9 + 487.125 36 36 + 488.131 7 7 + 531.151 6 6 + 571.138 7 7 + 589.159 26 26 + 590.154 9 9 + 607.170 33 33 + 608.177 12 12 + 631.172 14 14 + 632.178 6 6 + 649.177 164 164 + 650.185 44 44 + 651.197 20 20 + 691.190 34 34 + 692.196 8 8 + 693.201 60 60 + 694.211 14 14 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000099.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000099.txt new file mode 100644 index 0000000..55330b1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000099.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PN000099 +RECORD_TITLE: Luteone O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C26H28O11 +CH$EXACT_MASS: 516.163161716 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 579.778 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 517.174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 461.111 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03di-0030900000-c5a209c8a60c89476817 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 299.0628 343 343 + 461.1114 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000100.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000100.txt new file mode 100644 index 0000000..6530818 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000100.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PN000100 +RECORD_TITLE: Luteone O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C26H28O11 +CH$EXACT_MASS: 516.163161716 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 473.073 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 517.174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 355.12 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0aos-0069060000-a758cf52e4b5f5321a5c +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 299.0561 964 964 + 300.0539 165 165 + 355.1200 999 999 + 356.1211 220 220 + 517.1766 711 711 + 518.1777 206 206 + 519.1771 65 65 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000101.txt new file mode 100644 index 0000000..6609ba1 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000101.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PN000101 +RECORD_TITLE: Luteone O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C26H28O11 +CH$EXACT_MASS: 516.163161716 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 429.44 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 515.157 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 353.102 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0009000000-06d7e8e8f7e8a777fc8a +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 353.1023 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000102.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000102.txt new file mode 100644 index 0000000..24327a2 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000102.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-IPB_Halle-PN000102 +RECORD_TITLE: Luteone O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C26H28O11 +CH$EXACT_MASS: 516.163161716 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 448.861 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 517.174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 355.118 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0a4i-0009010000-08b6d581991849ef4881 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 351.0844 111 111 + 355.1180 999 999 + 356.1152 187 187 + 517.1750 159 159 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000103.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000103.txt new file mode 100644 index 0000000..f0b1a8a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000103.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PN000103 +RECORD_TITLE: Luteone O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C26H28O11 +CH$EXACT_MASS: 516.163161716 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 430.297 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 517.175 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 299.057 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-052b-0095000000-1f283382fe94147384bb +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 299.0570 999 999 + 355.1176 600 600 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000104.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000104.txt new file mode 100644 index 0000000..f3cac8a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000104.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PN000104 +RECORD_TITLE: Luteone O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Luteone O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C26H28O11 +CH$EXACT_MASS: 516.163161716 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 485.913 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 515.158 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 515.158 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0003090000-d3c49a9cfa35d239cdf7 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 309.0403 73 73 + 352.0949 80 80 + 353.1035 285 285 + 354.1057 76 76 + 447.1744 70 70 + 515.1579 999 999 + 516.1621 277 277 + 517.1633 59 59 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000105.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000105.txt new file mode 100644 index 0000000..c182b2a --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000105.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PN000105 +RECORD_TITLE: Biochanin A O-diglucoside methylmalonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Biochanin A O-diglucoside methylmalonylated +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C32H36O18 +CH$EXACT_MASS: 708.190164312 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 434.857 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 709.197 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 285.08 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000100-84adf6ccf9536bb07420 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 285.0800 999 999 + 709.1962 189 189 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000106.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000106.txt new file mode 100644 index 0000000..adbedea --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000106.txt @@ -0,0 +1,34 @@ +ACCESSION: MSBNK-IPB_Halle-PN000106 +RECORD_TITLE: Wighteone O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Wighteone O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C26H28O10 +CH$EXACT_MASS: 500.16824709599996 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 445.841 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 501.177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 339.122 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0009000000-bdcc8814b2d4f6070a69 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 339.1217 999 999 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000107.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000107.txt new file mode 100644 index 0000000..dd96120 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000107.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-IPB_Halle-PN000107 +RECORD_TITLE: Wighteone O-glucoside; ESI-TOF; MS2; CE:25 eV; [M+H]+ +DATE: 2011.03.18 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: lupinus_mexico +CH$NAME: Wighteone O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C26H28O10 +CH$EXACT_MASS: 500.16824709599996 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 504.297 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 501.18 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 283.058 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001r-0095000000-427de7b06fa5048ffce4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 283.0583 999 999 + 339.1268 574 574 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000108.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000108.txt new file mode 100644 index 0000000..5d1e7ee --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000108.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-IPB_Halle-PN000108 +RECORD_TITLE: Biochanin A; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Biochanin A +CH$NAME: 5,7-Dihydroxy-4'-methoxyisoflavone +CH$NAME: 4'-Methylgenistein +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.068473484 +CH$SMILES: COC=1C=CC(=CC=1)C2=COC3=CC(O)=CC(O)=C3(C2(=O)) +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: CAS 491-80-5 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.027 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 845.166 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 283.058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 239.031 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-02ti-0290000000-c0e4bdc7acf55c37ed1b +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 91.016 13 13 + 104.023 28 28 + 107.011 20 20 + 132.019 304 304 + 133.024 29 29 + 134.034 25 25 + 135.007 62 62 + 142.039 15 15 + 143.047 10 10 + 147.008 18 18 + 151.001 31 31 + 154.041 31 31 + 155.046 8 8 + 156.051 10 10 + 166.042 13 13 + 167.047 73 73 + 168.055 32 32 + 170.035 10 10 + 171.043 10 10 + 172.046 7 7 + 179.047 14 14 + 180.054 17 17 + 182.035 12 12 + 183.042 62 62 + 184.051 70 70 + 194.034 7 7 + 195.042 162 162 + 196.048 72 72 + 197.046 8 8 + 198.035 17 17 + 199.036 18 18 + 200.047 10 10 + 210.030 11 11 + 211.038 820 820 + 212.041 174 174 + 213.043 18 18 + 222.027 10 10 + 223.038 163 163 + 224.045 78 78 + 225.041 9 9 + 226.024 50 50 + 227.030 10 10 + 239.031 999 999 + 240.039 183 183 + 241.041 33 33 + 250.025 10 10 + 251.033 9 9 + 267.026 791 791 + 268.033 409 409 + 269.036 47 47 + 270.041 8 8 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000109.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000109.txt new file mode 100644 index 0000000..55ae3be --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000109.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-IPB_Halle-PN000109 +RECORD_TITLE: Biochanin A; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Biochanin A +CH$NAME: 5,7-Dihydroxy-4'-methoxyisoflavone +CH$NAME: 4'-Methylgenistein +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C16H12O5 +CH$EXACT_MASS: 284.068473484 +CH$SMILES: COC=1C=CC(=CC=1)C2=COC3=CC(O)=CC(O)=C3(C2(=O)) +CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 +CH$LINK: PUBCHEM CID:5280373 +CH$LINK: CAS 491-80-5 +CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID1022394 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 837.744 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 285.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 213.053 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03di-0970000000-693b2237dd0bd9c0de8f +PK$NUM_PEAK: 75 +PK$PEAK: m/z int. rel.int. + 89.039 82 82 + 90.046 87 87 + 91.053 17 17 + 95.058 15 15 + 96.021 37 37 + 102.046 40 40 + 103.053 45 45 + 105.050 12 12 + 108.022 17 17 + 111.008 27 27 + 115.055 63 63 + 116.056 11 11 + 117.052 11 11 + 118.042 182 182 + 119.048 23 23 + 121.039 37 37 + 123.044 58 58 + 124.016 279 279 + 125.017 27 27 + 128.061 19 19 + 129.066 29 29 + 130.045 47 47 + 131.049 42 42 + 132.051 24 24 + 133.063 67 67 + 135.045 11 11 + 137.024 11 11 + 139.052 20 20 + 140.059 24 24 + 141.069 57 57 + 144.052 22 22 + 145.061 44 44 + 149.024 43 43 + 152.011 191 191 + 153.017 223 223 + 154.023 19 19 + 155.046 21 21 + 157.058 35 35 + 158.038 241 241 + 159.044 39 39 + 160.051 20 20 + 168.057 72 72 + 169.064 49 49 + 170.026 24 24 + 171.044 41 41 + 172.048 21 21 + 173.063 14 14 + 183.053 16 16 + 184.053 26 26 + 185.060 134 134 + 186.065 69 69 + 187.063 16 16 + 196.049 26 26 + 197.058 155 155 + 198.060 27 27 + 200.048 16 16 + 211.060 15 15 + 213.053 999 999 + 214.057 172 172 + 215.056 22 22 + 216.044 35 35 + 217.048 12 12 + 224.046 19 19 + 225.055 63 63 + 226.060 13 13 + 227.041 18 18 + 229.083 30 30 + 241.048 248 248 + 242.056 231 231 + 243.057 40 40 + 253.049 90 90 + 254.049 16 16 + 269.044 175 175 + 270.047 63 63 + 271.054 11 11 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000110.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000110.txt new file mode 100644 index 0000000..0fd1758 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000110.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-IPB_Halle-PN000110 +RECORD_TITLE: Quercetin; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Quercetin +CH$NAME: Xanthaurine +CH$NAME: Sophoretin +CH$NAME: Meletin +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265266 +CH$SMILES: OC1=CC(O)=C2C(=O)C(O)=C(OC2(=C1))C3=CC=C(O)C(O)=C3 +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: CAS 117-39-5 +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.032 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 383.336 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 301.032 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 121.029 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0kmi-0900000000-16c577ced5fc094ab637 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 93.033 319 319 + 107.011 666 666 + 121.029 999 999 + 139.039 187 187 + 149.027 183 183 + 151.002 951 951 + 161.026 146 146 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000111.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000111.txt new file mode 100644 index 0000000..a535361 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000111.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-IPB_Halle-PN000111 +RECORD_TITLE: Quercetin; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Quercetin +CH$NAME: Xanthaurine +CH$NAME: Sophoretin +CH$NAME: Meletin +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C15H10O7 +CH$EXACT_MASS: 302.04265266 +CH$SMILES: OC1=CC(O)=C2C(=O)C(O)=C(OC2(=C1))C3=CC=C(O)C(O)=C3 +CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H +CH$LINK: PUBCHEM CID:5280343 +CH$LINK: CAS 117-39-5 +CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID4021218 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 381.397 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 303.047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.017 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udi-0920000000-4d0945a7d8095c5a5862 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 91.052 32 32 + 103.053 32 32 + 105.038 45 45 + 107.043 44 44 + 109.028 125 125 + 110.036 36 36 + 111.010 52 52 + 115.054 80 80 + 117.068 62 62 + 121.028 169 169 + 123.042 61 61 + 127.051 91 91 + 128.058 50 50 + 129.069 28 28 + 131.050 79 79 + 135.040 45 45 + 137.023 441 441 + 145.064 203 203 + 153.017 999 999 + 154.020 80 80 + 155.047 233 233 + 157.060 28 28 + 161.063 33 33 + 163.038 50 50 + 165.019 90 90 + 166.024 31 31 + 173.057 142 142 + 179.033 46 46 + 183.039 121 121 + 184.048 44 44 + 187.037 94 94 + 200.044 39 39 + 201.053 280 280 + 202.054 36 36 + 211.038 48 48 + 228.041 39 39 + 229.049 367 367 + 230.045 53 53 + 239.029 43 43 + 257.040 69 69 + 285.037 29 29 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000112.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000112.txt new file mode 100644 index 0000000..e60fcbf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000112.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-IPB_Halle-PN000112 +RECORD_TITLE: Luteolin; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Luteolin +CH$NAME: Luteolol +CH$NAME: Flacitran +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04773804 +CH$SMILES: OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C3=CC=C(O)C(O)=C3 +CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +CH$LINK: PUBCHEM CID:5280445 +CH$LINK: CAS 491-70-3 +CH$LINK: INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID4074988 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.032 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 382.394 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 285.036 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 133.027 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0900000000-11d998527dd221ea8be3 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 105.034 23 23 + 107.012 55 55 + 115.017 18 18 + 121.028 26 26 + 132.019 113 113 + 133.027 999 999 + 134.030 69 69 + 149.026 30 30 + 151.001 47 47 + 175.038 42 42 + 199.039 17 17 + 201.017 24 24 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000113.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000113.txt new file mode 100644 index 0000000..15d1f31 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000113.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-IPB_Halle-PN000113 +RECORD_TITLE: Luteolin; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Luteolin +CH$NAME: Luteolol +CH$NAME: Flacitran +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C15H10O6 +CH$EXACT_MASS: 286.04773804 +CH$SMILES: OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C3=CC=C(O)C(O)=C3 +CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H +CH$LINK: PUBCHEM CID:5280445 +CH$LINK: CAS 491-70-3 +CH$LINK: INCHIKEY IQPNAANSBPBGFQ-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID4074988 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 380.397 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 287.053 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.018 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0udr-0910000000-3539e18ffd571afc7643 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 89.038 158 158 + 90.042 16 16 + 97.027 26 26 + 107.047 28 28 + 109.029 22 22 + 111.011 25 25 + 115.054 45 45 + 117.034 126 126 + 127.047 16 16 + 128.063 43 43 + 129.067 18 18 + 135.044 232 232 + 136.048 20 20 + 137.022 117 117 + 139.053 83 83 + 145.062 15 15 + 153.018 999 999 + 154.022 62 62 + 157.063 47 47 + 161.023 146 146 + 162.024 18 18 + 167.048 21 21 + 171.041 32 32 + 179.036 16 16 + 185.057 56 56 + 195.042 17 17 + 212.042 12 12 + 213.054 42 42 + 241.047 64 64 + 242.052 16 16 + 269.048 17 17 + 287.053 135 135 + 288.056 31 31 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000114.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000114.txt new file mode 100644 index 0000000..e613ab5 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000114.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-IPB_Halle-PN000114 +RECORD_TITLE: Kaempferol-7-O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Kaempferol-7-O-glucoside +CH$NAME: Populnin +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 +CH$LINK: PUBCHEM CID:10095180 +CH$LINK: CAS 16290-07-6 +CH$LINK: INCHIKEY YPWHZCPMOQGCDQ-HMGRVEAOSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 304.533 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 449.104 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.048 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-946ff4978dba15109d39 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 287.0515 999 999 + 288.0555 113 113 + 289.0574 15 15 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000115.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000115.txt new file mode 100644 index 0000000..71490f4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000115.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-IPB_Halle-PN000115 +RECORD_TITLE: Kaempferol-7-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Kaempferol-7-O-glucoside +CH$NAME: Populnin +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 +CH$LINK: PUBCHEM CID:10095180 +CH$LINK: CAS 16290-07-6 +CH$LINK: INCHIKEY YPWHZCPMOQGCDQ-HMGRVEAOSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7386-1204.73 +AC$CHROMATOGRAPHY: RETENTION_TIME 305.628 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 447.095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 285.033 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0019-0190100000-a75c5d9bae8139a4aa9d +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 107.009 28 28 + 151.001 296 296 + 152.005 21 21 + 164.009 14 14 + 213.052 14 14 + 229.047 12 12 + 241.048 25 25 + 257.044 227 227 + 258.047 35 35 + 284.031 708 708 + 285.037 999 999 + 286.043 125 125 + 287.043 21 21 + 412.825 32 32 + 413.821 11 11 + 447.095 180 180 + 448.097 50 50 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000116.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000116.txt new file mode 100644 index 0000000..d8978df --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000116.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-IPB_Halle-PN000116 +RECORD_TITLE: 2'-Hydroxygenistein-7-O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: 2'-Hydroxygenistein-7-O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-11(17(16)26)10-2-1-8(23)3-12(10)24/h1-5,7,15,18-25,27-29H,6H2/t15-,18-,19+,20-,21-/m1/s1 +CH$LINK: CAS 137351-12-3 +CH$LINK: PUBCHEM CID:10275537 +CH$LINK: INCHIKEY VYYHGKQKCBDQKO-CMWLGVBASA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 214.365 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 449.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.048 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-4fb3bf4b4ce8dbe007ab +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 287.0520 999 999 + 288.0551 148 148 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000117.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000117.txt new file mode 100644 index 0000000..efe7958 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000117.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-IPB_Halle-PN000117 +RECORD_TITLE: 2'-Hydroxygenistein-7-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.20 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: 2'-Hydroxygenistein-7-O-glucoside +CH$COMPOUND_CLASS: Natural Product; isoflavone +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-11(17(16)26)10-2-1-8(23)3-12(10)24/h1-5,7,15,18-25,27-29H,6H2/t15-,18-,19+,20-,21-/m1/s1 +CH$LINK: CAS 137351-12-3 +CH$LINK: PUBCHEM CID:10275537 +CH$LINK: INCHIKEY VYYHGKQKCBDQKO-CMWLGVBASA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7387-1204.73 +AC$CHROMATOGRAPHY: RETENTION_TIME 234.02 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 447.096 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 412.828 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03ei-0090700000-586db637e5a3bbbabaa4 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 284.031 880 880 + 285.038 906 906 + 412.828 999 999 + 413.820 275 275 + 414.816 239 239 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000118.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000118.txt new file mode 100644 index 0000000..b93e563 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000118.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-IPB_Halle-PN000118 +RECORD_TITLE: 7,4'-Dihydroxyflavone; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: 7,4'-Dihydroxyflavone +CH$NAME: 4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl) +CH$NAME: 7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.0579088 +CH$SMILES: OC=1C=CC(=CC=1)C2=CC(=O)C3=CC=C(O)C=C3(O2) +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H +CH$LINK: PUBCHEM CID:5282073 +CH$LINK: CAS 2196-14-7 +CH$LINK: INCHIKEY LCAWNFIFMLXZPQ-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID50176365 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.033 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7388-1204.74 +AC$CHROMATOGRAPHY: RETENTION_TIME 346.079 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 253.05 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 117.035 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-014i-0900000000-5c5bd4a2b8a8c4715112 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 89.034 13 13 + 91.016 65 65 + 117.033 999 999 + 118.036 69 69 + 132.020 25 25 + 133.028 41 41 + 135.007 32 32 + 180.060 26 26 + 195.045 19 19 + 223.044 42 42 + 224.046 24 24 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000119.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000119.txt new file mode 100644 index 0000000..1e635e4 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000119.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-IPB_Halle-PN000119 +RECORD_TITLE: 7,4'-Dihydroxyflavone; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.03.19 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: 7,4'-Dihydroxyflavone +CH$NAME: 4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl) +CH$NAME: 7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C15H10O4 +CH$EXACT_MASS: 254.0579088 +CH$SMILES: OC=1C=CC(=CC=1)C2=CC(=O)C3=CC=C(O)C=C3(O2) +CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H +CH$LINK: PUBCHEM CID:5282073 +CH$LINK: CAS 2196-14-7 +CH$LINK: INCHIKEY LCAWNFIFMLXZPQ-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID50176365 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.028 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95 +AC$CHROMATOGRAPHY: RETENTION_TIME 342.991 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 255.064 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 137.023 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000j-1900000000-993d80b7631f736596b9 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 81.033 92 92 + 89.037 74 74 + 91.054 323 323 + 92.057 17 17 + 93.033 33 33 + 95.012 48 48 + 107.050 36 36 + 109.029 108 108 + 115.054 49 49 + 117.034 56 56 + 119.048 246 246 + 120.050 26 26 + 121.028 96 96 + 128.061 83 83 + 129.066 26 26 + 131.047 40 40 + 137.023 999 999 + 138.027 75 75 + 139.050 39 39 + 141.072 24 24 + 145.029 788 788 + 146.031 71 71 + 152.060 135 135 + 153.067 66 66 + 155.035 18 18 + 157.061 57 57 + 167.053 20 20 + 169.064 23 23 + 181.062 74 74 + 227.072 34 34 + 234.935 25 25 + 252.950 23 23 + 255.063 57 57 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000120.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000120.txt new file mode 100644 index 0000000..f97b657 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000120.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-IPB_Halle-PN000120 +RECORD_TITLE: Galangin; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.12.10 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Galangin +CH$NAME: Norizalpinin, 3,5,7-trihydroxyflavone +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC1=CC(O)=C2C(=O)C(O)=C(OC2(=C1))C=3C=CC=CC=3 +CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H +CH$LINK: PUBCHEM CID:5281616 +CH$LINK: CAS 548-83-4 +CH$LINK: INCHIKEY VCCRNZQBSJXYJD-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID70203288 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 820.524 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 271.061 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 153.018 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-0ukc-0920000000-7017490addc5c6a4463a +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 91.055 141 141 + 105.033 440 440 + 115.055 128 128 + 129.064 69 69 + 131.046 95 95 + 137.021 130 130 + 141.070 378 378 + 142.069 50 50 + 145.066 82 82 + 153.018 999 999 + 154.026 58 58 + 165.018 174 174 + 168.057 75 75 + 169.066 136 136 + 197.059 319 319 + 198.059 63 63 + 213.054 127 127 + 242.064 111 111 + 271.063 505 505 + 272.065 135 135 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000121.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000121.txt new file mode 100644 index 0000000..7ce5d10 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000121.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-IPB_Halle-PN000121 +RECORD_TITLE: Galangin; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.12.11 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Galangin +CH$NAME: Norizalpinin, 3,5,7-trihydroxyflavone +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC1=CC(O)=C2C(=O)C(O)=C(OC2(=C1))C=3C=CC=CC=3 +CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H +CH$LINK: PUBCHEM CID:5281616 +CH$LINK: CAS 548-83-4 +CH$LINK: INCHIKEY VCCRNZQBSJXYJD-UHFFFAOYSA-N +CH$LINK: COMPTOX DTXSID70203288 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.029 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 807.954 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 269.043 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 171.043 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-01bd-0930000000-402ad7ca923f0fcfad1c +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 101.041 244 244 + 108.020 738 738 + 115.055 350 350 + 117.035 346 346 + 129.036 183 183 + 139.054 313 313 + 141.065 359 359 + 143.049 992 992 + 145.033 533 533 + 154.039 188 188 + 155.048 298 298 + 167.046 628 628 + 169.064 625 625 + 171.043 999 999 + 182.033 191 191 + 195.042 839 839 + 197.057 263 263 + 199.035 188 188 + 211.038 834 834 + 212.043 209 209 + 213.054 299 299 + 223.036 510 510 + 227.033 235 235 + 239.035 350 350 + 252.039 292 292 + 269.042 526 526 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000122.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000122.txt new file mode 100644 index 0000000..3990085 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000122.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-IPB_Halle-PN000122 +RECORD_TITLE: Isovitexin; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.12.11 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Isovitexin +CH$NAME: Homovitexin +CH$NAME: Saponaretin +CH$NAME: Apigenin-6-C-glucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O10 +CH$EXACT_MASS: 432.10564683999996 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 +CH$LINK: PUBCHEM CID:162350 +CH$LINK: CAS 29702-25-8 +CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N +CH$LINK: COMPTOX DTXSID60952152 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 247.009 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 431.091 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 311.05 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03di-0039000000-f483e8db27b9b3bc7b10 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 161.026 8 8 + 239.069 8 8 + 268.036 11 11 + 269.042 61 61 + 270.043 9 9 + 281.043 57 57 + 282.049 100 100 + 283.058 451 451 + 284.064 73 73 + 285.061 11 11 + 293.041 10 10 + 295.055 28 28 + 309.039 17 17 + 311.050 999 999 + 312.054 134 134 + 313.057 32 32 + 314.040 11 11 + 323.052 125 125 + 324.058 30 30 + 325.068 14 14 + 341.061 385 385 + 342.062 47 47 + 343.067 11 11 + 349.069 8 8 + 353.057 40 40 + 355.073 8 8 + 365.058 9 9 + 383.072 13 13 + 413.085 10 10 + 431.089 12 12 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000123.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000123.txt new file mode 100644 index 0000000..64d074f --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000123.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-IPB_Halle-PN000123 +RECORD_TITLE: Isovitexin; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.12.10 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Isovitexin +CH$NAME: Homovitexin +CH$NAME: Saponaretin +CH$NAME: Apigenin-6-C-glucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O10 +CH$EXACT_MASS: 432.10564683999996 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 +CH$LINK: PUBCHEM CID:162350 +CH$LINK: CAS 29702-25-8 +CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N +CH$LINK: COMPTOX DTXSID60952152 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 247.966 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 433.112 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 283.06 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03e9-0029000000-25679f3bac3f6d0c7734 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 271.0598 41 41 + 272.0629 12 12 + 283.0595 999 999 + 284.0632 145 145 + 285.0690 28 28 + 295.0613 37 37 + 297.0749 12 12 + 309.0688 36 36 + 311.0556 14 14 + 313.0706 996 996 + 314.0743 117 117 + 315.0722 19 19 + 323.0918 113 113 + 324.0937 26 26 + 325.0829 13 13 + 333.0769 16 16 + 337.0698 432 432 + 338.0725 90 90 + 339.0743 17 17 + 349.0692 151 151 + 350.0767 38 38 + 351.0868 74 74 + 352.0873 15 15 + 361.0716 378 378 + 362.0758 64 64 + 363.0794 15 15 + 367.0814 168 168 + 368.0872 28 28 + 379.0799 673 673 + 380.0836 130 130 + 381.0877 19 19 + 397.0914 443 443 + 398.0949 76 76 + 399.0997 12 12 + 415.1011 87 87 + 416.1025 14 14 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000124.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000124.txt new file mode 100644 index 0000000..962c7eb --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000124.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-IPB_Halle-PN000124 +RECORD_TITLE: Kaempferol-3-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.12.11 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Kaempferol-3-O-glucoside +CH$NAME: Astragalin, trifolin +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C21H20O11 +CH$EXACT_MASS: 448.10056146 +CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 +CH$LINK: PUBCHEM CID:5282102 +CH$LINK: CAS 480-10-4 +CH$LINK: INCHIKEY JPUKWEQWGBDDQB-QSOFNFLRSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 286.511 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 447.085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 284.029 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-001i-0090000000-080f497a38accc845305 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 151.004 10 10 + 227.033 99 99 + 228.037 13 13 + 229.045 12 12 + 255.028 222 222 + 256.032 81 81 + 257.042 13 13 + 284.029 999 999 + 285.034 309 309 + 286.040 34 34 + 327.046 7 7 + 447.086 118 118 + 448.087 20 20 + 449.091 5 5 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000125.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000125.txt new file mode 100644 index 0000000..31d385d --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000125.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-IPB_Halle-PN000125 +RECORD_TITLE: Kaempferol-7-O-neohesperidoside; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.12.09 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Kaempferol-7-O-neohesperidoside +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C27H30O15 +CH$EXACT_MASS: 594.15847026 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 +CH$LINK: PUBCHEM CID:5318761 +CH$LINK: CAS 17353-03-6 +CH$LINK: INCHIKEY OHOBPOYHROOXEI-JWMUNMLDSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 293.435 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 595.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 287.054 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000i-0090000000-5b668b90858c9be7a3f9 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 129.0546 20 20 + 287.0538 999 999 + 288.0562 120 120 + 289.0605 19 19 + 449.1085 71 71 + 450.1145 17 17 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000126.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000126.txt new file mode 100644 index 0000000..30392bf --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000126.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-IPB_Halle-PN000126 +RECORD_TITLE: Kaempferol-7-O-neohesperidoside; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.12.11 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Kaempferol-7-O-neohesperidoside +CH$COMPOUND_CLASS: Natural Product; flavonol +CH$FORMULA: C27H30O15 +CH$EXACT_MASS: 594.1584702600001 +CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O +CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 +CH$LINK: PUBCHEM CID:5318761 +CH$LINK: CAS 17353-03-6 +CH$LINK: INCHIKEY OHOBPOYHROOXEI-JWMUNMLDSA-N +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 294.621 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 593.14 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 285.035 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-000l-0090050000-177f0924c170bd479ab2 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 284.0264 50 50 + 285.0345 999 999 + 286.0386 130 130 + 429.0722 47 47 + 473.0924 30 30 + 593.1380 593 593 + 594.1454 121 121 + 595.1500 26 26 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000127.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000127.txt new file mode 100644 index 0000000..ea36561 --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000127.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-IPB_Halle-PN000127 +RECORD_TITLE: Vitexin; ESI-TOF; MS2; CE:25 eV; [M-H]- +DATE: 2011.12.12 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Vitexin +CH$NAME: Apigenin-8-C-glucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O10 +CH$EXACT_MASS: 432.10564683999996 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 +CH$LINK: PUBCHEM CID:5280441 +CH$LINK: CAS 3681-93-4 +CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-N +CH$LINK: COMPTOX DTXSID90190287 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200 +AC$CHROMATOGRAPHY: RETENTION_TIME 241.981 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 431.092 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: BASE_PEAK 311.052 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-03di-0049000000-c23b79d9b1d089be7f57 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 117.036 14 14 + 149.025 12 12 + 161.025 12 12 + 163.037 12 12 + 191.035 12 12 + 269.042 30 30 + 281.041 22 22 + 282.050 18 18 + 283.060 484 484 + 284.062 84 84 + 285.063 12 12 + 293.043 16 16 + 311.052 999 999 + 312.059 134 134 + 313.060 22 22 + 323.053 39 39 + 341.065 63 63 +// diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000128.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000128.txt new file mode 100644 index 0000000..7af534c --- /dev/null +++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PN000128.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-IPB_Halle-PN000128 +RECORD_TITLE: Vitexin; ESI-TOF; MS2; CE:15 eV; [M+H]+ +DATE: 2011.12.10 +AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków +LICENSE: CC BY-SA +COPYRIGHT: Copyright(C) 2011 +COMMENT: standard +CH$NAME: Vitexin +CH$NAME: Apigenin-8-C-glucoside +CH$COMPOUND_CLASS: Natural Product; flavone +CH$FORMULA: C21H20O10 +CH$EXACT_MASS: 432.10564683999996 +CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O +CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 +CH$LINK: PUBCHEM CID:5280441 +CH$LINK: CAS 3681-93-4 +CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-N +CH$LINK: COMPTOX DTXSID90190287 +AC$INSTRUMENT: micrOTOF-Q +AC$INSTRUMENT_TYPE: ESI-TOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7 +AC$MASS_SPECTROMETRY: COLLISION_GAS argon +AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000 +AC$CHROMATOGRAPHY: RETENTION_TIME 242.918 sec +AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um +MS$FOCUSED_ION: PRECURSOR_M/Z 433.113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: BASE_PEAK 397.092 +MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2 +PK$SPLASH: splash10-00kb-0009400000-d99a3ff9b2c386994105 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 283.0588 124 124 + 284.0612 22 22 + 295.0606 29 29 + 311.0594 14 14 + 313.0703 450 450 + 314.0735 68 68 + 323.0906 25 25 + 337.0692 60 60 + 338.0733 21 21 + 343.0782 52 52 + 351.0896 62 62 + 352.0824 14 14 + 355.0786 29 29 + 367.0796 245 245 + 368.0849 54 54 + 369.0963 15 15 + 379.0808 233 233 + 380.0870 45 45 + 397.0923 999 999 + 398.0965 167 167 + 399.1020 34 34 + 415.1028 695 695 + 416.1046 126 126 + 417.1095 24 24 + 433.1135 307 307 + 434.1152 54 54 + 435.1176 18 18 +// diff --git a/src/test/resources/application.properties b/src/test/resources/application.properties new file mode 100644 index 0000000..4dc8a92 --- /dev/null +++ b/src/test/resources/application.properties @@ -0,0 +1,7 @@ +spring.application.name=massbank3-export-service +server.port = 8080 +logging.level.massbank.RecordParserDefinition=ERROR +artifact.version=@project.version@ +timestamp=@timestamp@ +server.forward-headers-strategy=framework +MB_DATA_DIRECTORY=src/test/resources/MassBank-data-test \ No newline at end of file