ACCESSION: MSBNK-NaToxAq-NA001449
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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: splash10-0udi-0690000000-5c50cfeb320c0919f4c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.39
89.0386 C7H5+ 1 89.0386 0.45
90.0465 C7H6+ 1 90.0464 0.7
91.0542 C7H7+ 1 91.0542 -0.14
102.0464 C8H6+ 1 102.0464 -0.07
103.0542 C8H7+ 1 103.0542 -0.65
105.0699 C8H9+ 1 105.0699 0.11
115.0543 C9H7+ 1 115.0542 0.31
117.0699 C9H9+ 1 117.0699 0.58
118.0413 C8H6O+ 1 118.0413 0.21
130.0412 C9H6O+ 1 130.0413 -0.71
131.0492 C9H7O+ 1 131.0491 0.21
133.0648 C9H9O+ 1 133.0648 0.09
143.0491 C10H7O+ 1 143.0491 -0.32
145.0287 C9H5O2+ 1 145.0284 2.22
145.065 C10H9O+ 1 145.0648 1.32
146.0364 C9H6O2+ 1 146.0362 0.88
156.0207 C10H4O2+ 1 156.0206 0.67
158.0364 C10H6O2+ 1 158.0362 1.36
161.0599 C10H9O2+ 1 161.0597 1.02
171.0441 C11H7O2+ 1 171.0441 0.1
173.0598 C11H9O2+ 1 173.0597 0.81
174.0313 C10H6O3+ 1 174.0311 1.03
189.0547 C11H9O3+ 1 189.0546 0.29
202.0261 C11H6O4+ 1 202.0261 0.42
217.0495 C12H9O4+ 1 217.0495 0.01
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
79.0543 5174.3 2
89.0386 5763.3 2
90.0465 31511.8 15
91.0542 17853.4 8
102.0464 7912.5 3
103.0542 7851.2 3
105.0699 32843 15
115.0543 144289.2 69
117.0699 24642 11
118.0413 121863.6 58
130.0412 18031.4 8
131.0492 134986 64
133.0648 20875.5 10
143.0491 17009.3 8
145.0287 7329.9 3
145.065 12395.5 5
146.0364 177649 85
156.0207 8295.1 3
158.0364 26764.6 12
161.0599 56456.2 27
171.0441 6992.6 3
173.0598 30449.2 14
174.0313 659399.7 317
189.0547 7284.3 3
202.0261 2077364.6 999
217.0495 153429 73
//
