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
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+ 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
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+ 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
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+ 77.037 1014.060 100
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+ 241.052 179.613 16
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+ 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$PEAK: m/z int. rel.int.
+ 55.017 115.258 10
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+ 228.043 791.862 78
+ 229.050 10000.000 999
+ 230.054 419.092 40
+ 232.038 238.889 22
+ 233.046 154.695 14
+ 239.035 645.618 63
+ 245.046 270.579 26
+ 246.055 200.861 19
+ 247.063 1023.474 101
+ 257.050 4154.147 414
+ 258.055 263.302 25
+ 274.049 1035.211 102
+ 275.056 176.682 16
+ 285.038 1323.161 131
+ 286.043 124.804 11
+ 303.050 6905.321 689
+ 304.054 323.787 31
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000221.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000221.txt
new file mode 100644
index 0000000..9722012
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000221.txt
@@ -0,0 +1,116 @@
+ACCESSION: MSBNK-IPB_Halle-PB000221
+RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.01.04, modified 2013.06.04)
+AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 161
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 81.034 1064.096 105
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+ 89.037 117.764 10
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+ 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
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+ 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
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+ 135.042 553.615 54
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+ 137.025 5318.463 530
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+ 141.036 130.073 12
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+ 153.018 10000.000 999
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+ 155.051 5959.419 594
+ 156.055 260.414 25
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+ 159.044 500.806 49
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+ 161.053 739.586 72
+ 163.043 694.975 68
+ 165.021 674.953 66
+ 166.028 151.572 14
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+ 173.061 1874.496 186
+ 176.049 119.887 10
+ 177.036 365.359 35
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+ 183.047 1699.812 168
+ 184.055 474.335 46
+ 187.044 1112.738 110
+ 191.049 169.712 15
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+ 203.037 511.825 50
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+ 217.053 247.648 23
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+ 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
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+ 115.052 161.538 15
+ 118.040 2940.101 293
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+ 121.036 970.996 96
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+ 124.012 3203.026 319
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+ 133.062 1339.218 132
+ 135.043 179.130 16
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+ 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
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+ 158.038 2899.117 288
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+ 179.037 798.235 78
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+ 187.074 227.932 21
+ 196.054 338.462 32
+ 197.061 1752.837 174
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+ 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
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+ 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
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+ 121.037 1092.021 108
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+ 173.060 161.583 15
+ 179.047 140.541 13
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+ 184.053 404.955 39
+ 185.061 1949.807 193
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+ 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
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+ 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$PEAK: m/z int. rel.int.
+ 53.039 297.956 28
+ 55.018 768.963 75
+ 65.038 3791.067 378
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+ 77.038 378.955 36
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+ 197.066 1293.414 128
+ 198.073 418.471 40
+ 199.082 419.076 40
+ 209.070 139.864 12
+ 237.061 148.569 13
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000881.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000881.txt
new file mode 100644
index 0000000..7aa8fb8
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000881.txt
@@ -0,0 +1,31 @@
+ACCESSION: MSBNK-IPB_Halle-PB000881
+RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04)
+AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 441
+COMMENT: CONFIDENCE confident structure
+CH$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.
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+ 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$PEAK: m/z int. rel.int.
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+ 197.066 1327.152 131
+ 200.053 403.406 39
+ 201.060 93.037 8
+ 213.062 377.294 36
+ 215.077 313.340 30
+ 253.058 155.724 14
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000886.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000886.txt
new file mode 100644
index 0000000..33cac03
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB000886.txt
@@ -0,0 +1,32 @@
+ACCESSION: MSBNK-IPB_Halle-PB000886
+RECORD_TITLE: Harman; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04)
+AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 461
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 78.045 81.227 7
+ 79.046 38.715 2
+ 80.013 30.413 2
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+ 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
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+ 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
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+ 59.044 31.278 2
+ 69.062 50.907 4
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+ 134.060 2385.368 237
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+ 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.
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+ 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.
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+ 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
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+ 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$PEAK: m/z int. rel.int.
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+ 158.062 761.858 75
+ 159.069 2290.243 228
+ 160.077 281.396 27
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001420.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001420.txt
new file mode 100644
index 0000000..636c266
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001420.txt
@@ -0,0 +1,98 @@
+ACCESSION: MSBNK-IPB_Halle-PB001420
+RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04)
+AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 741
+COMMENT: CONFIDENCE confident structure
+CH$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.
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+ 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$PEAK: m/z int. rel.int.
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+ 371.000 16.986 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001449.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001449.txt
new file mode 100644
index 0000000..664ae10
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001449.txt
@@ -0,0 +1,212 @@
+ACCESSION: MSBNK-IPB_Halle-PB001449
+RECORD_TITLE: Allocryptopine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.05.27, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 788
+COMMENT: CONFIDENCE confident structure
+CH$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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001481.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001481.txt
new file mode 100644
index 0000000..c2ff2f5
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001481.txt
@@ -0,0 +1,50 @@
+ACCESSION: MSBNK-IPB_Halle-PB001481
+RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:30 eV; M+
+DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 821
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 263.000 40.312 3
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+ 320.000 10000.000 999
+ 321.000 3089.308 307
+ 335.000 14.409 0
+ 336.000 2908.828 289
+ 337.000 56.492 4
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001482.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001482.txt
new file mode 100644
index 0000000..46b3536
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001482.txt
@@ -0,0 +1,56 @@
+ACCESSION: MSBNK-IPB_Halle-PB001482
+RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:35 eV; M+
+DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 821
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 220.000 11.008 0
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+ 320.000 10000.000 999
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+ 322.000 14.411 0
+ 336.000 652.319 64
+ 337.000 35.220 2
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001483.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001483.txt
new file mode 100644
index 0000000..cdd8138
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001483.txt
@@ -0,0 +1,48 @@
+ACCESSION: MSBNK-IPB_Halle-PB001483
+RECORD_TITLE: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE:20 eV; M+
+DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 823
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 42.000 51.723 4
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+ 102.000 7052.964 704
+ 103.000 12.784 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001501.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001501.txt
new file mode 100644
index 0000000..d74a8d5
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001501.txt
@@ -0,0 +1,49 @@
+ACCESSION: MSBNK-IPB_Halle-PB001501
+RECORD_TITLE: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE:25 eV; M+
+DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 823
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 30.000 37.148 2
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+ 102.000 1245.464 123
+ 103.000 48.833 3
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001521.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001521.txt
new file mode 100644
index 0000000..606a76e
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001521.txt
@@ -0,0 +1,76 @@
+ACCESSION: MSBNK-IPB_Halle-PB001521
+RECORD_TITLE: Boldine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 841
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 44.000 887.724 87
+ 45.000 191.445 18
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+ 282.000 1300.806 129
+ 283.000 38.489 2
+ 297.000 2063.547 205
+ 298.000 65.248 5
+ 328.000 76.960 6
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001601.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001601.txt
new file mode 100644
index 0000000..e663e38
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001601.txt
@@ -0,0 +1,85 @@
+ACCESSION: MSBNK-IPB_Halle-PB001601
+RECORD_TITLE: Chelidonine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 921
+COMMENT: CONFIDENCE confident structure
+CH$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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001602.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001602.txt
new file mode 100644
index 0000000..464c225
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001602.txt
@@ -0,0 +1,35 @@
+ACCESSION: MSBNK-IPB_Halle-PB001602
+RECORD_TITLE: Choline; LC-ESI-QQ; MS2; CE:20 eV; M+
+DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 922
+COMMENT: CONFIDENCE confident structure
+CH$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]+
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+//
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
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+ 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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001607.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001607.txt
new file mode 100644
index 0000000..e1d8ff9
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001607.txt
@@ -0,0 +1,237 @@
+ACCESSION: MSBNK-IPB_Halle-PB001607
+RECORD_TITLE: Codeine; LC-ESI-QQ; MS2; CE:38 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 924
+COMMENT: CONFIDENCE confident structure
+CH$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]+
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+//
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$NUM_PEAK: 208
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001708.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001708.txt
new file mode 100644
index 0000000..a54d3fe
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB001708.txt
@@ -0,0 +1,33 @@
+ACCESSION: MSBNK-IPB_Halle-PB001708
+RECORD_TITLE: Glycine-Betaine; LC-ESI-QQ; MS2; CE:20 eV; M+
+DATE: 2016.01.19 (Created 2008.05.30, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1044
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 30.000 12.414 0
+ 43.000 17.659 0
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+ 59.000 10000.000 999
+ 74.000 36.123 2
+ 102.000 24.391 1
+ 103.000 10.275 0
+ 117.000 25.534 1
+ 118.000 3505.883 349
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002021.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002021.txt
new file mode 100644
index 0000000..a36e466
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002021.txt
@@ -0,0 +1,91 @@
+ACCESSION: MSBNK-IPB_Halle-PB002021
+RECORD_TITLE: Noscapine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.06.05, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1361
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002101.txt
new file mode 100644
index 0000000..30eb406
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002101.txt
@@ -0,0 +1,44 @@
+ACCESSION: MSBNK-IPB_Halle-PB002101
+RECORD_TITLE: Oxycodone; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1423
+COMMENT: CONFIDENCE confident structure
+CH$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$NUM_PEAK: 17
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+ 317.000 88.340 7
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002102.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002102.txt
new file mode 100644
index 0000000..3c24a45
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002102.txt
@@ -0,0 +1,148 @@
+ACCESSION: MSBNK-IPB_Halle-PB002102
+RECORD_TITLE: Oxycodone; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1423
+COMMENT: CONFIDENCE confident structure
+CH$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$NUM_PEAK: 121
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002103.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002103.txt
new file mode 100644
index 0000000..8d6ee6b
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002103.txt
@@ -0,0 +1,218 @@
+ACCESSION: MSBNK-IPB_Halle-PB002103
+RECORD_TITLE: Oxycodone; LC-ESI-QQ; MS2; CE:40 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.06.06, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1423
+COMMENT: CONFIDENCE confident structure
+CH$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.
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+//
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
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+//
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$NUM_PEAK: 141
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002163.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002163.txt
new file mode 100644
index 0000000..65e87d6
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002163.txt
@@ -0,0 +1,71 @@
+ACCESSION: MSBNK-IPB_Halle-PB002163
+RECORD_TITLE: Salsolinol; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.06.11, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1521
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 181.000 59.885 4
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002164.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002164.txt
new file mode 100644
index 0000000..e524472
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002164.txt
@@ -0,0 +1,92 @@
+ACCESSION: MSBNK-IPB_Halle-PB002164
+RECORD_TITLE: Salsolinol; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.06.11, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1521
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 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$NUM_PEAK: 90
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+ 341.000 24.537 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002202.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002202.txt
new file mode 100644
index 0000000..1c93875
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002202.txt
@@ -0,0 +1,152 @@
+ACCESSION: MSBNK-IPB_Halle-PB002202
+RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:40 eV; M+
+DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1581
+COMMENT: CONFIDENCE confident structure
+CH$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$SPLASH: splash10-01ba-0093000000-8e78de64c96cdc678a00
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002203.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002203.txt
new file mode 100644
index 0000000..77a5327
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002203.txt
@@ -0,0 +1,128 @@
+ACCESSION: MSBNK-IPB_Halle-PB002203
+RECORD_TITLE: Scopoletin; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1582
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002204.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002204.txt
new file mode 100644
index 0000000..75bd5bb
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002204.txt
@@ -0,0 +1,144 @@
+ACCESSION: MSBNK-IPB_Halle-PB002204
+RECORD_TITLE: Scopoletin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
+DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1582
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 172.000 18.338 0
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+ 194.000 95.595 8
+ 196.000 24.044 1
+ 197.000 63.435 5
+ 199.000 10.720 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002401.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002401.txt
new file mode 100644
index 0000000..bc12ea4
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002401.txt
@@ -0,0 +1,33 @@
+ACCESSION: MSBNK-IPB_Halle-PB002401
+RECORD_TITLE: Naringenin; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]-
+DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
+AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1741
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 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$PEAK: m/z int. rel.int.
+ 63.025 2982.475 297
+ 65.004 4591.658 458
+ 68.999 192.674 18
+ 83.012 932.001 92
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+ 107.016 751.840 74
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+ 115.057 107.150 9
+ 117.035 968.805 95
+ 119.050 10000.000 999
+ 143.053 249.106 23
+ 145.031 248.966 23
+ 187.037 121.381 11
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002405.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002405.txt
new file mode 100644
index 0000000..88f3e8d
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB002405.txt
@@ -0,0 +1,32 @@
+ACCESSION: MSBNK-IPB_Halle-PB002405
+RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]-
+DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
+AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 1742
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 121.028 1812.459 180
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+ 150.031 872.787 86
+ 151.039 2386.229 237
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+ 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$PEAK: m/z int. rel.int.
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+ 201.048 278.391 26
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003621.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003621.txt
new file mode 100644
index 0000000..fd18ee0
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003621.txt
@@ -0,0 +1,85 @@
+ACCESSION: MSBNK-IPB_Halle-PB003621
+RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.04.21, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2881
+COMMENT: CONFIDENCE confident structure
+CH$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$NUM_PEAK: 58
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+ 313.000 177.901 16
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003641.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003641.txt
new file mode 100644
index 0000000..1323e5c
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003641.txt
@@ -0,0 +1,108 @@
+ACCESSION: MSBNK-IPB_Halle-PB003641
+RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.04.21, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2881
+COMMENT: CONFIDENCE confident structure
+CH$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$NUM_PEAK: 81
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+ 313.000 223.870 21
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003642.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003642.txt
new file mode 100644
index 0000000..d47577e
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003642.txt
@@ -0,0 +1,130 @@
+ACCESSION: MSBNK-IPB_Halle-PB003642
+RECORD_TITLE: Thebaine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.04.21, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2881
+COMMENT: CONFIDENCE confident structure
+CH$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
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+//
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$SPLASH: splash10-0a4i-7290000000-2c44d64ff75d058c2ac8
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+ 313.000 11.395 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003661.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003661.txt
new file mode 100644
index 0000000..adccc2c
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003661.txt
@@ -0,0 +1,59 @@
+ACCESSION: MSBNK-IPB_Halle-PB003661
+RECORD_TITLE: Resveratrol; LC-ESI-QQ; MS2; CE:20 eV; [M-H]-
+DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2901
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 66.000 86.782 7
+ 71.000 3588.198 357
+ 72.000 294.145 28
+ 73.000 573.673 56
+ 82.000 292.318 28
+ 83.000 95.003 8
+ 84.000 1075.180 106
+ 85.000 653.147 64
+ 94.000 422.947 41
+ 99.000 7722.663 771
+ 100.000 2613.502 260
+ 101.000 167.169 15
+ 111.000 2302.914 229
+ 112.000 1749.338 173
+ 113.000 980.177 97
+ 117.000 2754.179 274
+ 118.000 672.330 66
+ 123.000 60.290 5
+ 125.000 205.536 19
+ 127.000 548.095 53
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+ 129.000 614.780 60
+ 139.000 368.137 35
+ 140.000 1022.198 101
+ 143.000 149.813 13
+ 156.000 471.362 46
+ 157.000 563.625 55
+ 166.000 243.902 23
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+ 182.000 10000.000 999
+ 183.000 637.618 62
+ 185.000 155.294 14
+ 186.000 8867.270 885
+ 187.000 2956.061 294
+ 194.000 158.948 14
+ 197.000 319.722 30
+ 200.000 3157.030 314
+ 201.000 4661.551 465
+ 206.000 626.656 61
+ 212.000 3995.615 398
+ 213.000 5076.277 506
+ 228.000 28.318 1
+ 240.000 1516.397 150
+ 241.000 735.361 72
+ 264.000 287.750 27
+ 266.000 112.360 10
+ 302.000 405.591 39
+ 321.000 104.138 9
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003703.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003703.txt
new file mode 100644
index 0000000..8151145
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003703.txt
@@ -0,0 +1,69 @@
+ACCESSION: MSBNK-IPB_Halle-PB003703
+RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:35 eV; [M-H]-
+DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2921
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 59.000 2215.483 220
+ 68.000 229.636 21
+ 69.000 163.200 15
+ 70.000 1067.302 105
+ 71.000 8534.084 852
+ 72.000 2218.371 220
+ 73.000 1074.523 106
+ 84.000 986.424 97
+ 85.000 164.645 15
+ 86.000 102.542 9
+ 94.000 1065.858 105
+ 95.000 467.938 45
+ 96.000 116.984 10
+ 97.000 225.303 21
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+ 99.000 4909.012 489
+ 100.000 4335.645 432
+ 112.000 2638.648 262
+ 117.000 469.382 45
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+ 125.000 2293.472 228
+ 129.000 2333.911 232
+ 140.000 1205.950 119
+ 143.000 589.255 57
+ 155.000 3025.708 301
+ 156.000 359.619 34
+ 157.000 1860.197 185
+ 165.000 350.953 34
+ 167.000 3279.896 326
+ 181.000 389.948 37
+ 182.000 10000.000 999
+ 183.000 712.016 70
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+ 187.000 609.474 59
+ 195.000 283.073 27
+ 200.000 4022.242 401
+ 205.000 356.730 34
+ 212.000 1808.204 179
+ 213.000 1083.189 107
+ 240.000 116.984 10
+ 304.000 138.648 12
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003741.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003741.txt
new file mode 100644
index 0000000..9112d01
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB003741.txt
@@ -0,0 +1,57 @@
+ACCESSION: MSBNK-IPB_Halle-PB003741
+RECORD_TITLE: Harmane; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2961
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 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.
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+ 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.
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+ 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.
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+ 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.
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+ 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.
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+ 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
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+AC$INSTRUMENT_TYPE: LC-ESI-QQ
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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+AC$MASS_SPECTROMETRY: IONIZATION ESI
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+//
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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004101.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004101.txt
new file mode 100644
index 0000000..3cc4ee5
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004101.txt
@@ -0,0 +1,93 @@
+ACCESSION: MSBNK-IPB_Halle-PB004101
+RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:20 eV; [M-H]-
+DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 3301
+COMMENT: CONFIDENCE confident structure
+CH$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$SPLASH: splash10-0udi-0915000000-7a3fb3aa5f4be69956d8
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004102.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004102.txt
new file mode 100644
index 0000000..fda5c30
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004102.txt
@@ -0,0 +1,118 @@
+ACCESSION: MSBNK-IPB_Halle-PB004102
+RECORD_TITLE: Quercetin; LC-ESI-QQ; MS2; CE:25 eV; [M-H]-
+DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 3301
+COMMENT: CONFIDENCE confident structure
+CH$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]-
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+//
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004121.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004121.txt
new file mode 100644
index 0000000..d1ee92c
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004121.txt
@@ -0,0 +1,82 @@
+ACCESSION: MSBNK-IPB_Halle-PB004121
+RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 3321
+COMMENT: CONFIDENCE confident structure
+CH$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]+
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+//
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
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+//
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
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+//
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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+ 285.000 10000.000 999
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004142.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004142.txt
new file mode 100644
index 0000000..e363a7d
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004142.txt
@@ -0,0 +1,178 @@
+ACCESSION: MSBNK-IPB_Halle-PB004142
+RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:35 eV; [M-H]-
+DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 3341
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 285.000 10000.000 999
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004143.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004143.txt
new file mode 100644
index 0000000..13fb930
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004143.txt
@@ -0,0 +1,169 @@
+ACCESSION: MSBNK-IPB_Halle-PB004143
+RECORD_TITLE: Kaempferol; LC-ESI-QQ; MS2; CE:40 eV; [M-H]-
+DATE: 2016.01.19 (Created 2009.04.29, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 3341
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 285.000 704.769 69
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004701.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004701.txt
new file mode 100644
index 0000000..e5787de
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004701.txt
@@ -0,0 +1,74 @@
+ACCESSION: MSBNK-IPB_Halle-PB004701
+RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:23 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 3881
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 41.000 28.317 1
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+ 147.000 1940.803 193
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004702.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004702.txt
new file mode 100644
index 0000000..67f8b49
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004702.txt
@@ -0,0 +1,70 @@
+ACCESSION: MSBNK-IPB_Halle-PB004702
+RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 3881
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 147.000 808.223 79
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004703.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004703.txt
new file mode 100644
index 0000000..47ff84d
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004703.txt
@@ -0,0 +1,66 @@
+ACCESSION: MSBNK-IPB_Halle-PB004703
+RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:28 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 3881
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 39.000 24.080 1
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+ 129.000 30.165 2
+ 132.000 41.595 3
+ 147.000 231.583 22
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004921.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004921.txt
new file mode 100644
index 0000000..078c442
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB004921.txt
@@ -0,0 +1,33 @@
+ACCESSION: MSBNK-IPB_Halle-PB004921
+RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:15 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04)
+AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 4101
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 139.000 13.157 0
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+ 146.000 50.122 4
+ 147.000 18.014 0
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+ 149.000 19.024 0
+ 150.000 184.015 17
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+ 157.000 143.500 13
+ 159.000 377.932 36
+ 160.000 38.864 2
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+ 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
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+ 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
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+ 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
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+ 203.067 10.010 0
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+ 214.056 30.030 2
+ 229.049 20.020 1
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+ 242.052 20.020 1
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+ 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
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+ 232.061 30.030 2
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+ 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.
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+ 286.115 10.010 0
+ 287.050 10000.000 999
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+ 289.075 20.020 1
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+ 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
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+ 230.086 10.020 0
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+ 254.049 10.020 0
+ 257.076 40.080 3
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+ 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
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+ 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.
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+ 284.796 10.010 0
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+ 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.
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+ 254.048 470.470 46
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+ 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
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+ 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
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+ 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.
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+ 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
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+ 115.053 580.581 57
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+ 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
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+ 527.147 10.010 0
+ 545.155 20.020 1
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+ 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
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+ 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
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+ 218.091 20.020 1
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+ 220.070 550.551 54
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+ 221.111 110.110 10
+ 223.072 150.150 14
+ 224.073 10.010 0
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+ 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
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+ 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.
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+ 592.252 30.060 2
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+ 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
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+ 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
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+ 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$PEAK: m/z int. rel.int.
+ 151.075 10.010 0
+ 163.111 10.010 0
+ 179.104 30.030 2
+ 191.106 10.010 0
+ 209.114 10.010 0
+ 269.187 10.010 0
+ 271.164 10.010 0
+ 279.172 10.010 0
+ 289.175 20.020 1
+ 297.181 70.070 6
+ 315.192 70.070 6
+ 333.200 60.060 5
+ 334.208 10.010 0
+ 375.215 20.020 1
+ 397.146 120.120 11
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005806.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005806.txt
new file mode 100644
index 0000000..5547cc0
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005806.txt
@@ -0,0 +1,144 @@
+ACCESSION: MSBNK-IPB_Halle-PB005806
+RECORD_TITLE: Rifampicin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2361
+COMMENT: CONFIDENCE confident structure
+CH$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.
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+//
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$PEAK: m/z int. rel.int.
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005821.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005821.txt
new file mode 100644
index 0000000..632a054
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005821.txt
@@ -0,0 +1,64 @@
+ACCESSION: MSBNK-IPB_Halle-PB005821
+RECORD_TITLE: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2381
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 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$PEAK: m/z int. rel.int.
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+ 240.092 40.040 3
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005823.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005823.txt
new file mode 100644
index 0000000..7e8be12
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005823.txt
@@ -0,0 +1,133 @@
+ACCESSION: MSBNK-IPB_Halle-PB005823
+RECORD_TITLE: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2381
+COMMENT: CONFIDENCE confident structure
+CH$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.
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+ 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
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+ 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$PEAK: m/z int. rel.int.
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+ 295.175 10000.000 999
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+ 297.183 20.020 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005844.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005844.txt
new file mode 100644
index 0000000..127d9a1
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005844.txt
@@ -0,0 +1,328 @@
+ACCESSION: MSBNK-IPB_Halle-PB005844
+RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2401
+COMMENT: CONFIDENCE confident structure
+CH$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$NUM_PEAK: 301
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005861.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005861.txt
new file mode 100644
index 0000000..33a81a9
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005861.txt
@@ -0,0 +1,39 @@
+ACCESSION: MSBNK-IPB_Halle-PB005861
+RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2421
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 136.060 70.070 6
+ 148.061 2122.122 211
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+ 188.091 410.410 40
+ 189.094 30.030 2
+ 198.076 30.030 2
+ 216.086 10000.000 999
+ 217.089 960.961 95
+ 218.091 30.030 2
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005862.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005862.txt
new file mode 100644
index 0000000..a7718a9
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005862.txt
@@ -0,0 +1,60 @@
+ACCESSION: MSBNK-IPB_Halle-PB005862
+RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2421
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 119.034 110.110 10
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+ 216.086 9519.520 950
+ 217.088 1081.081 107
+ 218.094 20.020 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005863.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005863.txt
new file mode 100644
index 0000000..7a4df63
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005863.txt
@@ -0,0 +1,61 @@
+ACCESSION: MSBNK-IPB_Halle-PB005863
+RECORD_TITLE: Kinetin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2421
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 119.035 580.581 57
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+ 198.076 240.240 23
+ 199.071 30.030 2
+ 201.063 30.030 2
+ 216.086 1131.131 112
+ 217.088 160.160 15
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005864.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005864.txt
new file mode 100644
index 0000000..d330650
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005864.txt
@@ -0,0 +1,40 @@
+ACCESSION: MSBNK-IPB_Halle-PB005864
+RECORD_TITLE: Laudanosine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2441
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 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$PEAK: m/z int. rel.int.
+ 151.074 270.270 26
+ 152.076 10.010 0
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+ 165.089 120.120 11
+ 166.092 10.010 0
+ 174.067 40.040 3
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+ 189.089 630.631 62
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+ 203.104 10.010 0
+ 205.979 10.010 0
+ 206.115 10000.000 999
+ 207.118 950.951 94
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+ 255.133 30.030 2
+ 264.111 20.020 1
+ 268.106 10.010 0
+ 281.113 10.010 0
+ 283.128 50.050 4
+ 284.135 20.020 1
+ 295.128 80.080 7
+ 296.137 210.210 20
+ 297.140 50.050 4
+ 298.128 10.010 0
+ 299.122 10.010 0
+ 300.134 20.020 1
+ 301.140 10.010 0
+ 312.132 70.070 6
+ 313.133 10.010 0
+ 315.154 380.380 37
+ 316.159 50.050 4
+ 326.170 20.020 1
+ 327.155 2262.262 225
+ 328.159 380.380 37
+ 329.170 100.100 9
+ 330.175 10.010 0
+ 341.171 20.020 1
+ 343.173 10.010 0
+ 358.197 9049.049 903
+ 359.200 1551.552 154
+ 360.203 40.040 3
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005882.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005882.txt
new file mode 100644
index 0000000..3144969
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005882.txt
@@ -0,0 +1,111 @@
+ACCESSION: MSBNK-IPB_Halle-PB005882
+RECORD_TITLE: Laudanosine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2441
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 162.088 10.020 0
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+ 165.089 450.902 44
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+ 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
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+ 297.137 150.301 14
+ 298.126 30.060 2
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+ 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
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+ 325.138 10.020 0
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+ 328.159 380.762 37
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+ 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$PEAK: m/z int. rel.int.
+ 247.072 50.050 4
+ 265.081 10.010 0
+ 275.067 500.500 49
+ 276.070 60.060 5
+ 293.076 10.010 0
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+ 296.096 10.010 0
+ 305.077 730.731 72
+ 306.081 100.100 9
+ 323.087 640.641 63
+ 324.091 90.090 8
+ 336.120 130.130 12
+ 337.122 20.020 1
+ 353.866 10.010 0
+ 354.130 10000.000 999
+ 354.568 10.010 0
+ 355.133 1611.612 160
+ 356.134 30.030 2
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005902.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005902.txt
new file mode 100644
index 0000000..3fef007
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005902.txt
@@ -0,0 +1,69 @@
+ACCESSION: MSBNK-IPB_Halle-PB005902
+RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2461
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 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
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+ 296.096 100.100 9
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+ 306.081 650.651 64
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+ 323.088 3673.674 366
+ 324.091 550.551 54
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+ 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$PEAK: m/z int. rel.int.
+ 135.042 220.220 21
+ 136.047 10.010 0
+ 143.047 10.010 0
+ 149.022 10.010 0
+ 151.037 10.010 0
+ 159.042 20.020 1
+ 161.058 90.090 8
+ 163.037 170.170 16
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+ 207.078 20.020 1
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+ 219.077 10.010 0
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+ 247.072 1711.712 170
+ 248.075 230.230 22
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+ 266.083 50.050 4
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+ 279.060 30.030 2
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+ 305.076 2292.292 228
+ 306.080 390.390 38
+ 307.092 70.070 6
+ 308.094 10.010 0
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+ 323.087 1921.922 191
+ 324.090 320.320 31
+ 334.103 10.010 0
+ 336.118 780.781 77
+ 337.122 120.120 11
+ 354.129 1591.592 158
+ 355.132 280.280 27
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005904.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005904.txt
new file mode 100644
index 0000000..1753bfe
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005904.txt
@@ -0,0 +1,117 @@
+ACCESSION: MSBNK-IPB_Halle-PB005904
+RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2461
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 189.067 530.530 52
+ 190.071 70.070 6
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+ 217.061 1521.522 151
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+ 235.071 490.490 48
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+ 246.062 150.150 14
+ 247.071 6586.586 657
+ 248.075 920.921 91
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+ 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$NUM_PEAK: 51
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+ 416.157 90.090 8
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005907.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005907.txt
new file mode 100644
index 0000000..12c98b4
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005907.txt
@@ -0,0 +1,120 @@
+ACCESSION: MSBNK-IPB_Halle-PB005907
+RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2481
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 415.153 450.450 44
+ 416.156 20.020 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005908.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005908.txt
new file mode 100644
index 0000000..3ae97a2
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005908.txt
@@ -0,0 +1,194 @@
+ACCESSION: MSBNK-IPB_Halle-PB005908
+RECORD_TITLE: S,R-Noscapine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2481
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 121.064 30.030 2
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+ 414.149 40.040 3
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005909.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005909.txt
new file mode 100644
index 0000000..4287200
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005909.txt
@@ -0,0 +1,41 @@
+ACCESSION: MSBNK-IPB_Halle-PB005909
+RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2501
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 246.145 80.080 7
+ 272.161 10.010 0
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+ 464.274 90.090 8
+ 465.275 20.020 1
+ 479.289 20.020 1
+ 480.294 20.020 1
+ 480.824 10.010 0
+ 480.977 10.010 0
+ 481.300 10000.000 999
+ 481.888 10.010 0
+ 482.303 2172.172 216
+ 483.306 70.070 6
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005911.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005911.txt
new file mode 100644
index 0000000..5f04899
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005911.txt
@@ -0,0 +1,59 @@
+ACCESSION: MSBNK-IPB_Halle-PB005911
+RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2501
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 165.089 10.010 0
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+ 464.275 500.500 49
+ 465.279 110.110 10
+ 479.287 50.050 4
+ 480.292 30.030 2
+ 480.767 10.010 0
+ 480.950 10.010 0
+ 481.301 10000.000 999
+ 481.596 10.010 0
+ 481.835 10.010 0
+ 481.979 10.010 0
+ 482.304 2232.232 222
+ 483.308 70.070 6
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005912.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005912.txt
new file mode 100644
index 0000000..ad08b9e
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005912.txt
@@ -0,0 +1,168 @@
+ACCESSION: MSBNK-IPB_Halle-PB005912
+RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2501
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 290.129 40.040 3
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005925.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005925.txt
new file mode 100644
index 0000000..3496afd
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005925.txt
@@ -0,0 +1,110 @@
+ACCESSION: MSBNK-IPB_Halle-PB005925
+RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2522
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 273.103 10.010 0
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+ 288.236 10.010 0
+ 289.125 50.050 4
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005926.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005926.txt
new file mode 100644
index 0000000..4f59dd8
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005926.txt
@@ -0,0 +1,160 @@
+ACCESSION: MSBNK-IPB_Halle-PB005926
+RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2522
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 271.079 20.020 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005941.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005941.txt
new file mode 100644
index 0000000..749d4c6
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005941.txt
@@ -0,0 +1,47 @@
+ACCESSION: MSBNK-IPB_Halle-PB005941
+RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2541
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 190.084 80.080 7
+ 249.051 20.020 1
+ 277.046 50.050 4
+ 279.060 10.010 0
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+ 350.098 20.020 1
+ 367.822 10.010 0
+ 368.109 10000.000 999
+ 368.486 10.010 0
+ 369.112 1641.642 163
+ 370.115 80.080 7
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005942.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005942.txt
new file mode 100644
index 0000000..471e67b
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005942.txt
@@ -0,0 +1,83 @@
+ACCESSION: MSBNK-IPB_Halle-PB005942
+RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2541
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 149.059 50.050 4
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+ 367.722 10.010 0
+ 367.857 10.010 0
+ 368.110 10000.000 999
+ 369.113 1751.752 174
+ 370.115 80.080 7
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005943.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005943.txt
new file mode 100644
index 0000000..cf16af3
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005943.txt
@@ -0,0 +1,95 @@
+ACCESSION: MSBNK-IPB_Halle-PB005943
+RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2541
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 149.058 60.120 5
+ 175.036 10.020 0
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+ 177.017 10.020 0
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+ 309.069 170.341 16
+ 310.079 10.020 0
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+ 320.061 200.401 19
+ 321.071 60.120 5
+ 322.085 10.020 0
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+ 338.073 30.060 2
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+ 351.101 10.020 0
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+ 368.109 1793.587 178
+ 369.112 330.661 32
+ 370.114 10.020 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005944.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005944.txt
new file mode 100644
index 0000000..f1166ae
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005944.txt
@@ -0,0 +1,144 @@
+ACCESSION: MSBNK-IPB_Halle-PB005944
+RECORD_TITLE: Bicuculline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2541
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 135.042 10.010 0
+ 147.042 10.010 0
+ 149.022 10.010 0
+ 149.057 50.050 4
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+ 190.083 760.761 75
+ 191.049 90.090 8
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+ 194.064 10.010 0
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+ 219.041 500.500 49
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+ 221.056 820.821 81
+ 222.061 130.130 12
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+ 278.049 1711.712 170
+ 279.061 2932.933 292
+ 280.064 460.460 45
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+ 289.045 870.871 86
+ 290.048 180.180 17
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+ 293.072 70.070 6
+ 294.055 10.010 0
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+ 306.061 50.050 4
+ 307.055 4104.104 409
+ 308.059 720.721 71
+ 309.070 100.100 9
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+ 319.055 340.340 33
+ 320.055 230.230 22
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+ 335.074 120.120 11
+ 336.076 20.020 1
+ 337.066 10.010 0
+ 338.083 10.010 0
+ 350.098 10.010 0
+ 353.082 10.010 0
+ 368.106 30.030 2
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005945.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005945.txt
new file mode 100644
index 0000000..7444f8f
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005945.txt
@@ -0,0 +1,43 @@
+ACCESSION: MSBNK-IPB_Halle-PB005945
+RECORD_TITLE: Apomorphine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2542
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 189.068 20.020 1
+ 190.076 20.020 1
+ 191.083 540.540 53
+ 192.086 60.060 5
+ 200.060 10.010 0
+ 201.067 30.030 2
+ 202.073 10.010 0
+ 207.078 50.050 4
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+ 218.070 20.020 1
+ 219.078 4034.034 402
+ 220.081 610.611 60
+ 221.085 30.030 2
+ 225.088 20.020 1
+ 236.077 10.010 0
+ 236.923 10.010 0
+ 237.088 10000.000 999
+ 238.092 1371.371 136
+ 239.096 70.070 6
+ 268.130 1451.451 144
+ 269.133 240.240 23
+ 270.136 10.010 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005947.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005947.txt
new file mode 100644
index 0000000..3895e82
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005947.txt
@@ -0,0 +1,55 @@
+ACCESSION: MSBNK-IPB_Halle-PB005947
+RECORD_TITLE: Apomorphine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
+DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2542
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 238.118 30.030 2
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+ 314.925 10.010 0
+ 315.156 10000.000 999
+ 316.159 1651.652 164
+ 317.162 20.020 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005981.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005981.txt
new file mode 100644
index 0000000..4784762
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005981.txt
@@ -0,0 +1,54 @@
+ACCESSION: MSBNK-IPB_Halle-PB005981
+RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:25 eV; M+
+DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2561
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 314.147 50.050 4
+ 314.937 10.010 0
+ 315.156 10000.000 999
+ 316.159 1721.722 171
+ 317.161 20.020 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005982.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005982.txt
new file mode 100644
index 0000000..3292f63
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005982.txt
@@ -0,0 +1,82 @@
+ACCESSION: MSBNK-IPB_Halle-PB005982
+RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:30 eV; M+
+DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2561
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 315.156 10000.000 999
+ 316.159 1781.782 177
+ 317.161 20.020 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005983.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005983.txt
new file mode 100644
index 0000000..9c4b616
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005983.txt
@@ -0,0 +1,120 @@
+ACCESSION: MSBNK-IPB_Halle-PB005983
+RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:35 eV; M+
+DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2561
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 329.111 10.010 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005984.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005984.txt
new file mode 100644
index 0000000..98e4ed0
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB005984.txt
@@ -0,0 +1,174 @@
+ACCESSION: MSBNK-IPB_Halle-PB005984
+RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:40 eV; M+
+DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2561
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
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+ 329.111 10.010 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006001.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006001.txt
new file mode 100644
index 0000000..ca81007
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006001.txt
@@ -0,0 +1,63 @@
+ACCESSION: MSBNK-IPB_Halle-PB006001
+RECORD_TITLE: NAD+; LC-ESI-QTOF; MS2; CE:10 eV; M+
+DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2581
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 123.049 10.010 0
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+ 665.433 10.010 0
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+ 666.114 370.370 36
+ 667.118 30.030 2
+ 933.017 10.010 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006002.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006002.txt
new file mode 100644
index 0000000..0173a12
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006002.txt
@@ -0,0 +1,86 @@
+ACCESSION: MSBNK-IPB_Halle-PB006002
+RECORD_TITLE: NAD+; LC-ESI-QTOF; MS2; CE:15 eV; M+
+DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2581
+COMMENT: CONFIDENCE confident structure
+CH$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$PEAK: m/z int. rel.int.
+ 123.052 10.010 0
+ 136.060 1121.121 111
+ 137.062 50.050 4
+ 193.048 10.010 0
+ 232.080 2662.663 265
+ 233.082 290.290 28
+ 234.086 10.010 0
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+ 251.095 10.010 0
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+ 328.099 10.010 0
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+ 370.988 50.050 4
+ 388.999 10.010 0
+ 410.021 70.070 6
+ 415.030 10.010 0
+ 426.070 10.010 0
+ 427.655 10.010 0
+ 428.031 10000.000 999
+ 428.212 10.010 0
+ 428.486 10.010 0
+ 428.785 10.010 0
+ 429.034 1191.191 118
+ 430.035 170.170 16
+ 444.086 410.410 40
+ 445.086 70.070 6
+ 446.100 10.010 0
+ 524.052 4024.024 401
+ 525.056 670.671 66
+ 526.056 110.110 10
+ 529.050 10.010 0
+ 542.062 1991.992 198
+ 543.064 340.340 33
+ 544.067 70.070 6
+ 664.109 310.310 30
+ 664.303 10.010 0
+ 665.107 80.080 7
+ 666.108 10.010 0
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006004.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006004.txt
new file mode 100644
index 0000000..247d688
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006004.txt
@@ -0,0 +1,38 @@
+ACCESSION: MSBNK-IPB_Halle-PB006004
+RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:10 eV; [M]+
+DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2601
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 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$PEAK: m/z int. rel.int.
+ 115.052 40.040 3
+ 117.070 10.010 0
+ 119.048 150.150 14
+ 120.052 10.010 0
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+ 131.046 10.010 0
+ 132.020 10.010 0
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+ 134.034 10.010 0
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+ 136.049 30.030 2
+ 143.046 10.010 0
+ 145.062 40.040 3
+ 146.037 10.010 0
+ 146.070 10.010 0
+ 147.042 940.941 93
+ 148.046 80.080 7
+ 149.023 10.010 0
+ 149.056 10.010 0
+ 151.038 70.070 6
+ 160.050 10.010 0
+ 161.059 20.020 1
+ 162.030 30.030 2
+ 163.037 60.060 5
+ 164.045 180.180 17
+ 165.049 10.010 0
+ 174.029 40.040 3
+ 175.037 2802.803 279
+ 176.041 260.260 25
+ 177.051 20.020 1
+ 179.069 120.120 11
+ 180.056 10.010 0
+ 181.084 20.020 1
+ 190.059 70.070 6
+ 191.034 70.070 6
+ 192.041 70.070 6
+ 193.047 10.010 0
+ 206.054 20.020 1
+ 207.062 2462.462 245
+ 208.062 200.200 19
+ 209.049 10.010 0
+ 218.056 30.030 2
+ 219.064 20.020 1
+ 221.044 20.020 1
+ 235.057 220.220 21
+ 236.064 550.551 54
+ 237.065 50.050 4
+ 250.897 10.010 0
+ 251.088 10000.000 999
+ 251.528 10.010 0
+ 252.091 1041.041 103
+ 253.094 20.020 1
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006008.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006008.txt
new file mode 100644
index 0000000..f502445
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB006008.txt
@@ -0,0 +1,120 @@
+ACCESSION: MSBNK-IPB_Halle-PB006008
+RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:30 eV; [M]+
+DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
+AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
+LICENSE: CC BY-SA
+COMMENT: IPB_RECORD: 2601
+COMMENT: CONFIDENCE confident structure
+CH$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
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+ 133.035 20.020 1
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+ 134.035 190.190 18
+ 135.042 210.210 20
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+ 137.053 40.040 3
+ 143.046 60.060 5
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+ 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
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+ 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
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+ 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.
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+ 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
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+ 578.526 10.020 0
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+ 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
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+ 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
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+ 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
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+ 273.093 20.040 1
+ 281.062 330.661 32
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+ 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
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+ 264.055 10.010 0
+ 281.063 380.380 37
+ 282.068 30.030 2
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+ 302.108 30.030 2
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+ 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
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+ 410.132 10.010 0
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+ 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
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+ 191.068 80.080 7
+ 195.027 130.130 12
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+ 219.026 90.090 8
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+ 261.035 10.010 0
+ 263.052 530.530 52
+ 264.055 50.050 4
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+ 300.084 10.010 0
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+ 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
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+ 159.079 80.160 7
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+ 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.
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+//
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
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+//
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
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+ 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
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+ 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
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+ 169.047 370.370 36
+ 170.056 10.010 0
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+ 208.067 100.100 9
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+ 227.063 20.020 1
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+ 232.066 10.010 0
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+ 250.075 90.090 8
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+ 274.075 110.110 10
+ 289.065 10.010 0
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+ 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
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+ 166.055 90.090 8
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+ 207.062 2552.552 254
+ 208.066 240.240 23
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+ 245.073 30.030 2
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+ 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
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+ 133.025 10.010 0
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+ 137.025 80.080 7
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+ 138.956 10.010 0
+ 139.038 10000.000 999
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+ 139.282 10.010 0
+ 140.042 570.571 56
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+ 162.060 110.110 10
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+ 190.057 40.040 3
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+ 206.087 10.010 0
+ 207.063 1791.792 178
+ 208.065 130.130 12
+ 213.052 60.060 5
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+ 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
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+ 333.068 20.040 1
+ 335.050 420.842 41
+ 336.053 50.100 4
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+ 343.084 10.020 0
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+ 347.050 120.240 11
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+ 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
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+ 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
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+ 217.07 C9H13O6+ 2 217.0707 -3.06
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+ 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
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+ 227.07 C14H11O3+ 1 227.0703 -1.19
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+ 229.09 C14H13O3+ 2 229.0859 17.81
+ 230.09 C14H14O3+ 2 230.0937 -16.28
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+ 233.06 C16H9O2+ 1 233.0597 1.26
+ 234.07 C16H10O2+ 1 234.0675 10.55
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+ 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
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+ 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
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+ 297.09 C21H13O2+ 2 297.091 -3.39
+ 298.09 C17H14O5+ 2 298.0836 21.55
+ 299.11 C21H15O2+ 2 299.1067 11.18
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+ 305.11 C20H17O3+ 3 305.1172 -23.67
+ 307.1 C19H15O4+ 3 307.0965 11.44
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+ 311.1 C22H15O2+ 2 311.1067 -21.4
+ 312.11 C22H16O2+ 2 312.1145 -14.36
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+ 317.11 C21H17O3+ 3 317.1172 -22.77
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+ 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.
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+ 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
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+ 133.06 16 16
+ 134.03 1 1
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+ 135.04 41 41
+ 136.05 34 34
+ 137.06 76 76
+ 138.06 6 6
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+ 160.06 1 1
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+ 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
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+ 170.07 6 6
+ 171.08 9 9
+ 172.08 2 2
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+ 182.07 22 22
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+ 198.07 27 27
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+ 240.08 631 631
+ 241.09 962 962
+ 242.09 191 191
+ 243.1 72 72
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+ 365.13 21 21
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+ 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
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+ 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
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+ 232.09 C17H12O+ 2 232.0883 7.47
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+ 237.09 C16H13O2+ 1 237.091 -4.24
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+ 239.07 C15H11O3+ 1 239.0703 -1.13
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+ 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
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+ 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
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+ 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
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+ 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
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+ 307.11 C23H15O+ 3 307.1117 -5.67
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+ 317.12 C21H17O3+ 4 317.1172 8.76
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+ 321.11 C20H17O4+ 3 321.1121 -6.65
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+ 333.12 C25H17O+ 3 333.1274 -22.19
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+ 337.14 C21H21O4+ 3 337.1434 -10.19
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+ 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
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+ 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.
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+ 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
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+ 211.08 C14H11O2+ 1 211.0754 22
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+ 222.08 C15H10O2+ 2 222.0675 56.15
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+ 253.09 C16H13O3+ 2 253.0859 16.12
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+ 265.09 C17H13O3+ 2 265.0859 15.39
+ 269.09 C20H13O+ 3 269.0961 -22.64
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+ 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
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+ 284.12 C21H16O+ 3 284.1196 1.53
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+ 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
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+ 308.1 C19H16O4+ 2 308.1043 -13.99
+ 315.1 C21H15O3+ 3 315.1016 -4.98
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+ 317.12 C21H17O3+ 4 317.1172 8.76
+ 318.12 C21H18O3+ 3 318.125 -15.86
+ 319.1 C20H15O4+ 3 319.0965 11.01
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+ 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
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+ 336.11 C24H16O2+ 2 336.1145 -13.33
+ 337.1 C27H13+ 3 337.1012 -3.49
+ 343.09 C22H15O4+ 2 343.0965 -18.9
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+ 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.
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+ 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
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+PK$NUM_PEAK: 239
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011001.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011001.txt
new file mode 100644
index 0000000..8639da0
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011001.txt
@@ -0,0 +1,499 @@
+ACCESSION: MSBNK-IPB_Halle-PB011001
+RECORD_TITLE: Paleatin A; LC-ESI-QTOF; MS2; CE: 32.9896925; [M+H]+
+DATE: 2019.06.20
+AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
+COMMENT: CONFIDENCE Predicted
+CH$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
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+ 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
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+ 130.07 C6H10O3+ 2 130.0624 58.08
+ 131.05 C9H7O+ 2 131.0491 6.55
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+//
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)
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+ 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
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+ 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
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+ 173.06 C11H9O2+ 1 173.0597 1.7
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+ 194.07 C14H10O+ 1 194.0726 -13.48
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+ 201.09 C13H13O2+ 1 201.091 -5
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+ 205.07 C15H9O+ 1 205.0648 25.4
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+ 207.08 C15H11O+ 1 207.0804 -2.13
+ 208.09 C15H12O+ 1 208.0883 8.33
+ 209.07 C14H9O2+ 2 209.0597 49.24
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+ 211.08 C14H11O2+ 1 211.0754 22
+ 212.08 C14H12O2+ 2 212.0832 -15
+ 212.98 C11HO5+ 1 212.9818 -8.68
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+ 214.09 C10H14O5+ 2 214.0836 30.01
+ 215.07 C13H11O3+ 1 215.0703 -1.26
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+ 218.08 C16H10O+ 1 218.0726 33.86
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+ 223.08 C15H11O2+ 1 223.0754 20.82
+ 224.08 C15H12O2+ 2 224.0832 -14.2
+ 224.97 C12HO5+ 1 224.9818 -52.67
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+ 227.07 C14H11O3+ 1 227.0703 -1.19
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+ 245.09 C18H13O+ 2 245.0961 -24.85
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+ 247.08 C17H11O2+ 1 247.0754 18.8
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+ 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
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+ 278.11 C22H14+ 3 278.109 3.59
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+ 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
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+ 313.12 C22H17O2+ 2 313.1223 -7.37
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+ 321.13 C24H17O+ 3 321.1274 8.12
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+ 334.12 C21H18O4+ 2 334.12 0.12
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+ 336.13 C21H20O4+ 2 336.1356 -16.69
+ 337.13 C24H17O2+ 2 337.1223 22.82
+ 345.11 C22H17O4+ 3 345.1121 -6.19
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+ 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$PEAK: m/z int. rel.int.
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+ 317.12 62 62
+ 318.12 16 16
+ 319.13 113 113
+ 320.13 36 36
+ 321.13 6 6
+ 322.12 9 9
+ 323.12 2 2
+ 329.12 67 67
+ 330.12 52 52
+ 331.13 34 34
+ 332.14 33 33
+ 333.11 240 240
+ 334.12 66 66
+ 335.13 79 79
+ 336.13 18 18
+ 337.13 3 3
+ 345.11 2 2
+ 346.12 2 2
+ 347.13 92 92
+ 348.13 209 209
+ 349.14 52 52
+ 350.14 8 8
+ 395.16 7 7
+ 396.17 2 2
+ 405.15 3 3
+ 413.17 3 3
+ 423.16 35 35
+ 424.16 11 11
+ 425.16 2 2
+ 439.15 19 19
+ 440.16 6 6
+ 441.17 67 67
+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011301.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011301.txt
new file mode 100644
index 0000000..180a65f
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011301.txt
@@ -0,0 +1,382 @@
+ACCESSION: MSBNK-IPB_Halle-PB011301
+RECORD_TITLE: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol; LC-ESI-QTOF; MS2; CE: 29.3881025; [M+H]+
+DATE: 2019.06.20
+AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
+COMMENT: CONFIDENCE Predicted
+CH$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
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+ 208.09 27 27
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+ 210.07 198 198
+ 211.08 894 894
+ 211.98 3 3
+ 212.08 578 578
+ 212.97 3 3
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+ 214.09 86 86
+ 215.07 468 468
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+ 219.08 20 20
+ 220.09 13 13
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+ 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
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+ 232.08 2 2
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+ 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$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+ 115.06 C2H11O5+ 2 115.0601 -0.87
+ 117.07 C9H9+ 2 117.0699 1.05
+ 119.05 C8H7O+ 1 119.0491 7.21
+ 120.05 C8H8O+ 1 120.057 -58.02
+ 121.06 C8H9O+ 1 121.0648 -39.58
+ 122.07 C8H10O+ 1 122.0726 -21.43
+ 123.04 C7H7O2+ 1 123.0441 -32.96
+ 125.02 C6H5O3+ 1 125.0233 -26.56
+ 129.07 C10H9+ 2 129.0699 0.96
+ 131.05 C9H7O+ 1 131.0491 6.55
+ 133.06 C9H9O+ 1 133.0648 -36.01
+ 134.07 C9H10O+ 1 134.0726 -19.51
+ 135.04 C8H7O2+ 1 135.0441 -30.03
+ 136.05 C8H8O2+ 1 136.0519 -13.82
+ 137.06 C8H9O2+ 1 137.0597 2.15
+ 138.06 C8H10O2+ 2 138.0675 -54.55
+ 139.04 C7H7O3+ 1 139.039 7.4
+ 141.07 C11H9+ 2 141.0699 0.87
+ 142.08 C11H10+ 2 142.0777 16.18
+ 143.08 C11H11+ 1 143.0855 -38.63
+ 145.07 C10H9O+ 1 145.0648 35.91
+ 146.07 C10H10O+ 1 146.0726 -17.91
+ 147.05 C9H7O2+ 1 147.0441 40.42
+ 149.06 C9H9O2+ 1 149.0597 1.97
+ 151.04 C8H7O3+ 1 151.039 6.82
+ 152.06 C12H8+ 2 152.0621 -13.49
+ 153.07 C12H9+ 2 153.0699 0.81
+ 154.07 C8H10O3+ 2 154.0624 49.03
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+PK$NUM_PEAK: 201
+PK$PEAK: m/z int. rel.int.
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011601.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011601.txt
new file mode 100644
index 0000000..2c9e5b3
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011601.txt
@@ -0,0 +1,462 @@
+ACCESSION: MSBNK-IPB_Halle-PB011601
+RECORD_TITLE: (20S)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,20,24-tetrol; LC-ESI-QTOF; MS2; CE: 30.58772; [M+H]+
+DATE: 2019.06.20
+AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
+COMMENT: CONFIDENCE Predicted
+CH$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$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
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+ 125.02 C6H5O3+ 1 125.0233 -26.56
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+PK$NUM_PEAK: 207
+PK$PEAK: m/z int. rel.int.
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+//
diff --git a/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011701.txt b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011701.txt
new file mode 100644
index 0000000..eb2b4dc
--- /dev/null
+++ b/src/test/resources/MassBank-data-test/IPB_Halle/MSBNK-IPB_Halle-PB011701.txt
@@ -0,0 +1,521 @@
+ACCESSION: MSBNK-IPB_Halle-PB011701
+RECORD_TITLE: Marchantin E; LC-ESI-QTOF; MS2; CE: 32.838515; [M+H]+
+DATE: 2019.06.20
+AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
+COMMENT: CONFIDENCE Predicted
+CH$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)
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+ 128.06 C10H8+ 1 128.0621 -16.02
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+ 131.05 C9H7O+ 2 131.0491 6.55
+ 133.03 C8H5O2+ 1 133.0284 11.98
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+ 134.03 C8H6O2+ 1 134.0362 -46.49
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+PK$NUM_PEAK: 236
+PK$PEAK: m/z int. rel.int.
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+//
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)
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+PK$NUM_PEAK: 220
+PK$PEAK: m/z int. rel.int.
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+//
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)
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+//
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)
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+ 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