Merge pull request #265 from rickhelmus/dev

Initial UvA_IBED records

UvA_IBED/MSBNK-UvA_IBED-UI000101.txt

@@ -0,0 +1,78 @@
+ACCESSION: MSBNK-UvA_IBED-UI000101
+RECORD_TITLE: 1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol; LC-ESI-QTOF; MS2; CE: 24.7 eV; R=30000-60000; [M+H]+
+DATE: 2024.08.27
+AUTHORS: Rick Helmus, Ingrida Bagdonaite
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
+PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
+COMMENT: CONFIDENCE standard compound
+COMMENT: TC 1
+CH$NAME: 1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C12H19NO3
+CH$EXACT_MASS: 225.1364935
+CH$SMILES: NCC(COC1=CC=C(C=C1)CCOC)O
+CH$IUPAC: InChI=1S/C12H19NO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9,13H2,1H3
+CH$LINK: CAS 74027-60-4
+CH$LINK: PUBCHEM CID:10105079
+CH$LINK: INCHIKEY XJWXVDJGNOHFLR-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 8280606
+AC$INSTRUMENT: maXis 4G (Bruker)
+AC$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: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 24.7 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
+AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 0.102 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B methanol
+MS$FOCUSED_ION: BASE_PEAK 226.1438
+MS$FOCUSED_ION: PRECURSOR_M/Z 226.1438
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
+PK$SPLASH: splash10-05ai-0900000000-3b721e7edbbd0bc41105
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  91.0535 C7H7+ 1 91.0542 -7.81
+  93.0694 C7H9+ 1 93.0699 -5.62
+  103.054 C8H7+ 1 103.0542 -2.57
+  105.0695 C8H9+ 1 105.0699 -3.12
+  121.0646 C8H9O+ 1 121.0648 -1.51
+  131.0851 C10H11+ 1 131.0855 -3.37
+  133.0645 C9H9O+ 1 133.0648 -2
+  144.0564 C10H8O+ 1 144.057 -4.11
+  147.08 C10H11O+ 1 147.0804 -2.93
+  148.0754 C9H10NO+ 1 148.0757 -2.14
+  159.0802 C11H11O+ 1 159.0804 -1.33
+  165.0906 C10H13O2+ 1 165.091 -2.33
+  176.1066 C11H14NO+ 1 176.107 -2.12
+  177.0904 C11H13O2+ 1 177.091 -3.31
+  179.1067 C11H15O2+ 1 179.1067 0.03
+  191.1062 C12H15O2+ 1 191.1067 -2.41
+  226.1434 C12H20NO3+ 1 226.1438 -1.82
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
+  91.0535 6004 87
+  93.0694 3823 55
+  103.054 6300 91
+  105.0695 11341 165
+  121.0646 68623 999
+  131.0851 10182 148
+  133.0645 59071 859
+  144.0564 3465 50
+  147.08 7498 109
+  148.0754 14519 211
+  159.0802 30167 439
+  165.0906 9950 144
+  176.1066 5654 82
+  177.0904 5059 73
+  179.1067 3503 50
+  191.1062 9881 143
+  226.1434 2798 40
+//

UvA_IBED/MSBNK-UvA_IBED-UI000201.txt

@@ -0,0 +1,52 @@
+ACCESSION: MSBNK-UvA_IBED-UI000201
+RECORD_TITLE: Aniline; LC-ESI-QTOF; MS2; CE: 20 eV; R=30000-60000; [M+H]+
+DATE: 2024.08.27
+AUTHORS: Rick Helmus, Ingrida Bagdonaite
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
+PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
+COMMENT: CONFIDENCE standard compound
+COMMENT: TC 2
+CH$NAME: Aniline
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C6H7N
+CH$EXACT_MASS: 93.05784922
+CH$SMILES: Nc1ccccc1
+CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
+CH$LINK: CAS 62-53-3
+CH$LINK: CHEBI 17296
+CH$LINK: KEGG C00292
+CH$LINK: PUBCHEM CID:6115
+CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 5889
+AC$INSTRUMENT: maXis 4G (Bruker)
+AC$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: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
+AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 0.065 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B methanol
+MS$FOCUSED_ION: BASE_PEAK 94.0651
+MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
+PK$SPLASH: splash10-002f-9000000000-6d6955493cf62089838e
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  77.038 C6H5+ 1 77.0386 -7.23
+  93.0571 C6H7N+ 1 93.0573 -2.1
+  94.0649 C6H8N+ 1 94.0651 -2.59
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  77.038 30988 518
+  93.0571 4928.8 82
+  94.0649 59718.4 999
+//

UvA_IBED/MSBNK-UvA_IBED-UI000301.txt

@@ -0,0 +1,47 @@
+ACCESSION: MSBNK-UvA_IBED-UI000301
+RECORD_TITLE: 3-amino-5-methylisoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=30000-60000; [M+H]+
+DATE: 2024.08.27
+AUTHORS: Rick Helmus, Ingrida Bagdonaite
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
+PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
+COMMENT: CONFIDENCE standard compound
+COMMENT: TC 3
+CH$NAME: 3-amino-5-methylisoxazole
+CH$NAME: 5-methyl-1,2-oxazol-3-amine
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C4H6N2O
+CH$EXACT_MASS: 98.04801281
+CH$SMILES: Cc1cc(N)no1
+CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)
+CH$LINK: CAS 1072-67-9
+CH$LINK: PUBCHEM CID:66172
+CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 59559
+AC$INSTRUMENT: maXis 4G (Bruker)
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
+AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 0.079 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B methanol
+MS$FOCUSED_ION: BASE_PEAK 99.0553
+MS$FOCUSED_ION: PRECURSOR_M/Z 99.0553
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
+PK$SPLASH: splash10-0002-9000000000-59217441eb14c92796f2
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  99.0549 C4H7N2O+ 1 99.0553 -4.14
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+  99.0549 28704 999
+//

UvA_IBED/MSBNK-UvA_IBED-UI000401.txt

@@ -0,0 +1,55 @@
+ACCESSION: MSBNK-UvA_IBED-UI000401
+RECORD_TITLE: Sulfanilic acid; LC-ESI-QTOF; MS2; CE: 22.8 eV; R=30000-60000; [M+H]+
+DATE: 2024.08.27
+AUTHORS: Rick Helmus, Ingrida Bagdonaite
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
+PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
+COMMENT: CONFIDENCE standard compound
+COMMENT: TC 4
+CH$NAME: Sulfanilic acid
+CH$NAME: 4-aminobenzenesulfonic acid
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C6H7NO3S
+CH$EXACT_MASS: 173.0146641
+CH$SMILES: Nc1ccc(cc1)S(O)(=O)=O
+CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
+CH$LINK: CAS 121-57-3
+CH$LINK: CHEBI 27500
+CH$LINK: KEGG C06335
+CH$LINK: PUBCHEM CID:8479
+CH$LINK: INCHIKEY HVBSAKJJOYLTQU-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 8166
+AC$INSTRUMENT: maXis 4G (Bruker)
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 22.8 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
+AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 0.047 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B methanol
+MS$FOCUSED_ION: BASE_PEAK 174.0219
+MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
+PK$SPLASH: splash10-006x-9600000000-eccac26391d6c5d904de
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  92.0491 C6H6N+ 1 92.0495 -3.8
+  93.0569 C6H7N+ 1 93.0573 -4.03
+  108.0443 C6H6NO+ 1 108.0444 -0.56
+  174.0219 C6H8NO3S+ 1 174.0219 -0.35
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
+  92.0491 12274.7 181
+  93.0569 67561.3 999
+  108.0443 8688 128
+  174.0219 45676 675
+//

UvA_IBED/MSBNK-UvA_IBED-UI000501.txt

@@ -0,0 +1,89 @@
+ACCESSION: MSBNK-UvA_IBED-UI000501
+RECORD_TITLE: Forbisen; LC-ESI-QTOF; MS2; CE: 30.3 eV; R=30000-60000; [M+H]+
+DATE: 2024.08.27
+AUTHORS: Rick Helmus, Ingrida Bagdonaite
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
+PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
+COMMENT: CONFIDENCE standard compound
+COMMENT: TC 6
+CH$NAME: Forbisen
+CH$NAME: 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C22H22N4O2
+CH$EXACT_MASS: 374.1742759
+CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C
+CH$IUPAC: InChI=1S/C22H22N4O2/c1-15-19(21(27)25(23(15)3)17-11-7-5-8-12-17)20-16(2)24(4)26(22(20)28)18-13-9-6-10-14-18/h5-14H,1-4H3
+CH$LINK: CAS 517-83-9
+CH$LINK: PUBCHEM CID:10604
+CH$LINK: INCHIKEY ANYXUEIQQWKBQV-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 10159
+AC$INSTRUMENT: maXis 4G (Bruker)
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.3 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
+AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B methanol
+MS$FOCUSED_ION: BASE_PEAK 375.1816
+MS$FOCUSED_ION: PRECURSOR_M/Z 375.1816
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
+PK$SPLASH: splash10-0a70-0593000000-f6143e1f969366a8bdab
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  110.0964 C7H12N+ 1 110.0964 -0.45
+  118.0649 C8H8N+ 1 118.0651 -1.85
+  135.0913 C8H11N2+ 1 135.0917 -2.58
+  136.0756 C8H10NO+ 2 136.0757 -0.84
+  137.1072 C8H13N2+ 1 137.1073 -1.15
+  163.0865 C9H11N2O+ 1 163.0866 -0.66
+  187.0865 C11H11N2O+ 1 187.0866 -0.6
+  189.102 C11H13N2O+ 1 189.1022 -1.16
+  197.1075 C13H13N2+ 1 197.1073 0.78
+  201.1019 C12H13N2O+ 1 201.1022 -1.59
+  213.1021 C13H13N2O+ 1 213.1022 -0.45
+  215.1178 C13H15N2O+ 1 215.1179 -0.39
+  225.1021 C14H13N2O+ 1 225.1022 -0.7
+  227.1179 C14H15N2O+ 1 227.1179 -0.02
+  228.125 C14H16N2O+ 1 228.1257 -3.13
+  229.1335 C14H17N2O+ 1 229.1335 -0.31
+  241.1325 C15H17N2O+ 1 241.1335 -4.15
+  255.1131 C15H15N2O2+ 1 255.1128 1.1
+  256.1448 C15H18N3O+ 2 256.1444 1.37
+  320.1398 C19H18N3O2+ 1 320.1394 1.3
+  360.1589 C21H20N4O2+ 1 360.1581 2.18
+  375.1831 C22H23N4O2+ 1 375.1816 4.09
+PK$NUM_PEAK: 22
+PK$PEAK: m/z int. rel.int.
+  110.0964 5737.3 60
+  118.0649 9861.3 103
+  135.0913 7428 78
+  136.0756 52514.7 553
+  137.1072 27012 284
+  163.0865 25341.3 267
+  187.0865 6865.3 72
+  189.102 17822.7 187
+  197.1075 6065.3 63
+  201.1019 12276 129
+  213.1021 7433.3 78
+  215.1178 10689.3 112
+  225.1021 12898.7 135
+  227.1179 7902.7 83
+  228.125 8016 84
+  229.1335 27212 286
+  241.1325 18349.3 193
+  255.1131 82666.7 871
+  256.1448 71612 754
+  320.1398 8356 88
+  360.1589 6518.7 68
+  375.1831 94801.3 999
+//

UvA_IBED/MSBNK-UvA_IBED-UI000601.txt

@@ -0,0 +1,58 @@
+ACCESSION: MSBNK-UvA_IBED-UI000601
+RECORD_TITLE: Formanilide; LC-ESI-QTOF; MS2; CE: 20.8 eV; R=30000-60000; [M+H]+
+DATE: 2024.08.27
+AUTHORS: Rick Helmus, Ingrida Bagdonaite
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
+PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
+COMMENT: CONFIDENCE standard compound
+COMMENT: TC 7
+CH$NAME: Formanilide
+CH$NAME: N-phenylformamide
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C7H7NO
+CH$EXACT_MASS: 121.0527638
+CH$SMILES: C1=CC=C(C=C1)NC=O
+CH$IUPAC: InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
+CH$LINK: CAS 103-70-8
+CH$LINK: CHEBI 42416
+CH$LINK: PUBCHEM CID:7671
+CH$LINK: INCHIKEY DYDNPESBYVVLBO-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 7388
+AC$INSTRUMENT: maXis 4G (Bruker)
+AC$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: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.8 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
+AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
+AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 0.132 min
+AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
+AC$CHROMATOGRAPHY: SOLVENT B methanol
+MS$FOCUSED_ION: BASE_PEAK 122.06
+MS$FOCUSED_ION: PRECURSOR_M/Z 122.06
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
+PK$SPLASH: splash10-0006-9300000000-6c5256001783bc296df7
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  77.0378 C6H5+ 1 77.0386 -9.45
+  93.0569 C6H7N+ 1 93.0573 -3.96
+  94.0648 C6H8N+ 1 94.0651 -3.67
+  95.0487 C6H7O+ 1 95.0491 -4.34
+  104.0495 C7H6N+ 1 104.0495 0.36
+  122.0603 C7H8NO+ 1 122.06 1.94
+PK$NUM_PEAK: 6
+PK$PEAK: m/z int. rel.int.
+  77.0378 11556 278
+  93.0569 5598 134
+  94.0648 41478 999
+  95.0487 6826 164
+  104.0495 6252 150
+  122.0603 18660 449
+//