ACCESSION: MSBNK-NaToxAq-NA001711
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 110%; 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 110 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.922 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 416.3517
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: splash10-00kp-6900000000-3ab4e85a9fe7139ffbc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.58
74.0151 C6H2+ 1 74.0151 -0.24
76.0305 C6H4+ 1 76.0308 -3.6
77.0023 C5HO+ 1 77.0022 1.78
77.0386 C6H5+ 1 77.0386 0.37
79.0542 C6H7+ 1 79.0542 0.09
82.0051 C4H2O2+ 1 82.0049 2
89.0386 C7H5+ 1 89.0386 0.02
90.0464 C7H6+ 1 90.0464 -0.09
91.0544 C7H7+ 1 91.0542 1.64
92.0256 C6H4O+ 1 92.0257 -0.22
100.0307 C8H4+ 1 100.0308 -0.11
102.0464 C8H6+ 1 102.0464 -0.17
103.0542 C8H7+ 1 103.0542 0.05
105.0332 C7H5O+ 1 105.0335 -2.67
105.0698 C8H9+ 1 105.0699 -1.01
115.0542 C9H7+ 1 115.0542 0.15
117.0335 C8H5O+ 1 117.0335 0.36
118.0413 C8H6O+ 1 118.0413 -0.09
119.0129 C7H3O2+ 1 119.0128 0.9
120.0206 C7H4O2+ 1 120.0206 -0.12
127.0176 C9H3O+ 1 127.0178 -2.24
128.0256 C9H4O+ 1 128.0257 -0.67
129.0335 C9H5O+ 1 129.0335 -0.2
130.0417 C9H6O+ 1 130.0413 3.33
131.0491 C9H7O+ 1 131.0491 -0.31
145.0285 C9H5O2+ 1 145.0284 0.4
146.0362 C9H6O2+ 1 146.0362 0
156.0207 C10H4O2+ 1 156.0206 0.68
173.0234 C10H5O3+ 1 173.0233 0.39
174.0312 C10H6O3+ 1 174.0311 0.21
202.026 C11H6O4+ 1 202.0261 -0.18
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
63.0228 23071.5 11
74.0151 64542 33
76.0305 18989 9
77.0023 15168.1 7
77.0386 92095.9 47
79.0542 28803.6 14
82.0051 11279 5
89.0386 1047150.1 541
90.0464 1932208.4 999
91.0544 29193.2 15
92.0256 102525 53
100.0307 219664.8 113
102.0464 154965.3 80
103.0542 61423.2 31
105.0332 14425.9 7
105.0698 22679.7 11
115.0542 148257.6 76
117.0335 50334.3 26
118.0413 1604025.1 829
119.0129 16328.8 8
120.0206 35777.7 18
127.0176 31167.4 16
128.0256 72215.4 37
129.0335 82376.9 42
130.0417 15530 8
131.0491 142563.7 73
145.0285 391690.4 202
146.0362 703270.6 363
156.0207 176657.5 91
173.0234 64828.8 33
174.0312 888025.8 459
202.026 209732.9 108
//
