ACCESSION: MSBNK-NaToxAq-NA001588
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 95%; 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 95 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.965 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0493
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: splash10-0g4m-2910000000-7a873ada937b33ca45d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.63
89.0386 C7H5+ 1 89.0386 0.51
90.0464 C7H6+ 1 90.0464 0.5
91.0542 C7H7+ 1 91.0542 -0.02
100.0308 C8H4+ 1 100.0308 0.32
102.0465 C8H6+ 1 102.0464 0.78
103.0543 C8H7+ 1 103.0542 0.4
105.0699 C8H9+ 1 105.0699 0.48
115.0543 C9H7+ 1 115.0542 0.42
117.0697 C9H9+ 1 117.0699 -1.35
118.0414 C8H6O+ 1 118.0413 0.35
128.0256 C9H4O+ 1 128.0257 -0.65
129.0335 C9H5O+ 1 129.0335 0.3
130.0415 C9H6O+ 1 130.0413 1.12
131.0492 C9H7O+ 1 131.0491 0.17
133.0649 C9H9O+ 1 133.0648 0.86
145.0285 C9H5O2+ 1 145.0284 0.8
146.0363 C9H6O2+ 1 146.0362 0.59
156.0207 C10H4O2+ 1 156.0206 0.56
158.0361 C10H6O2+ 1 158.0362 -0.81
161.0605 C10H9O2+ 1 161.0597 4.81
173.0235 C10H5O3+ 1 173.0233 1.16
174.0313 C10H6O3+ 1 174.0311 0.8
202.0261 C11H6O4+ 1 202.0261 0.42
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
79.0543 42780.3 16
89.0386 461653.2 182
90.0464 1492223.4 588
91.0542 47996.9 18
100.0308 126121 49
102.0465 194036.7 76
103.0543 67688 26
105.0699 68133.8 26
115.0543 313585.4 123
117.0697 9875.5 3
118.0414 2149041.5 847
128.0256 55521.5 21
129.0335 78267.1 30
130.0415 45309.4 17
131.0492 345367.8 136
133.0649 14198.9 5
145.0285 339808.2 134
146.0363 1483828.5 585
156.0207 300009 118
158.0361 27452 10
161.0605 13648.6 5
173.0235 78169.9 30
174.0313 2532564 999
202.0261 1303125.4 514
//
