ACCESSION: MSBNK-NaToxAq-NA001833
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 10
CH$NAME: Bergapten/Heraclin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8O4
CH$EXACT_MASS: 216.0423
CH$SMILES: COC1=C2C=COC2=CC2=C1C=CC(=O)O2
CH$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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.930 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 416.3518
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-00ko-9600000000-96f11900bc431860e9d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.5
64.0308 C5H4+ 1 64.0308 1.12
68.9968 C3HO2+ 1 68.9971 -3.77
74.0151 C6H2+ 1 74.0151 -0.12
75.0229 C6H3+ 1 75.0229 -0.37
76.0308 C6H4+ 1 76.0308 0.89
77.0022 C5HO+ 1 77.0022 -0.34
77.0386 C6H5+ 1 77.0386 -0.06
89.0386 C7H5+ 1 89.0386 -0.1
90.0464 C7H6+ 1 90.0464 -0.12
92.0257 C6H4O+ 1 92.0257 0.09
99.0231 C8H3+ 1 99.0229 1.34
100.0307 C8H4+ 1 100.0308 -0.19
102.0464 C8H6+ 1 102.0464 -0.25
103.0542 C8H7+ 1 103.0542 -0.24
105.0332 C7H5O+ 1 105.0335 -2.67
107.0489 C7H7O+ 1 107.0491 -1.96
115.0543 C9H7+ 1 115.0542 0.85
117.0334 C8H5O+ 1 117.0335 -0.41
118.0413 C8H6O+ 1 118.0413 -0.22
119.0129 C7H3O2+ 1 119.0128 1.45
120.0206 C7H4O2+ 1 120.0206 0.35
127.0179 C9H3O+ 1 127.0178 0.29
128.0255 C9H4O+ 1 128.0257 -1.1
129.0335 C9H5O+ 1 129.0335 -0.16
131.0492 C9H7O+ 1 131.0491 0.17
145.0284 C9H5O2+ 1 145.0284 -0.14
146.0362 C9H6O2+ 1 146.0362 -0.03
156.0206 C10H4O2+ 1 156.0206 0.43
173.0233 C10H5O3+ 1 173.0233 0.15
174.0311 C10H6O3+ 1 174.0311 -0.2
202.0255 C11H6O4+ 1 202.0261 -2.85
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
63.0229 116545.6 35
64.0308 45310.5 13
68.9968 25728.4 7
74.0151 211344.7 65
75.0229 34516.8 10
76.0308 54800.4 16
77.0022 48279.4 14
77.0386 192208.3 59
89.0386 3193204 984
90.0464 3238694.8 999
92.0257 216795.6 66
99.0231 64556.6 19
100.0307 576992.8 177
102.0464 275731.5 85
103.0542 75093.4 23
105.0332 23379.2 7
107.0489 19827.8 6
115.0543 146465.2 45
117.0334 128902.5 39
118.0413 1687727.6 520
119.0129 41274.2 12
120.0206 40807.9 12
127.0179 94212.1 29
128.0255 73008 22
129.0335 119351 36
131.0492 96265.7 29
145.0284 543486.9 167
146.0362 506030.7 156
156.0206 119838 36
173.0233 71906.4 22
174.0311 458410 141
202.0255 35148.6 10
//
