ACCESSION: MSBNK-NaToxAq-NA001586
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 85%; 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 85 % (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: splash10-0g4i-1930000000-ee5177f8859770ac0405
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.44
89.0386 C7H5+ 1 89.0386 0.25
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.1
100.0307 C8H4+ 1 100.0308 -0.52
102.0464 C8H6+ 1 102.0464 -0.42
103.0541 C8H7+ 1 103.0542 -0.93
105.0697 C8H9+ 1 105.0699 -1.33
115.0542 C9H7+ 1 115.0542 -0.37
117.0696 C9H9+ 1 117.0699 -2.53
118.0413 C8H6O+ 1 118.0413 -0.49
128.0257 C9H4O+ 1 128.0257 -0.05
129.0335 C9H5O+ 1 129.0335 0.06
130.0412 C9H6O+ 1 130.0413 -0.53
131.0491 C9H7O+ 1 131.0491 -0.41
133.0646 C9H9O+ 1 133.0648 -1.32
143.0491 C10H7O+ 1 143.0491 -0.22
145.0285 C9H5O2+ 1 145.0284 0.48
146.0362 C9H6O2+ 1 146.0362 -0.35
156.0206 C10H4O2+ 1 156.0206 0.17
158.0363 C10H6O2+ 1 158.0362 0.54
161.0594 C10H9O2+ 1 161.0597 -1.73
173.0232 C10H5O3+ 1 173.0233 -0.43
174.0311 C10H6O3+ 1 174.0311 -0.16
202.026 C11H6O4+ 1 202.0261 -0.48
217.0503 C12H9O4+ 1 217.0495 3.57
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
79.0543 54002 13
89.0386 191254.1 48
90.0464 927833.9 234
91.0542 68648.6 17
100.0307 69914.7 17
102.0464 148737.7 37
103.0541 91279.7 23
105.0697 101861.7 25
115.0542 531600.9 134
117.0696 26776.2 6
118.0413 1784666.4 450
128.0257 36995.3 9
129.0335 35957.5 9
130.0412 67902.1 17
131.0491 521530.9 131
133.0646 28734.1 7
143.0491 32743.4 8
145.0285 158892.6 40
146.0362 1695041.4 428
156.0206 252984.3 63
158.0363 65995.3 16
161.0594 63289.1 15
173.0232 56366 14
174.0311 3955667 999
202.026 3573315 902
217.0503 41727.4 10
//
