ACCESSION: MSBNK-NaToxAq-NA001709
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 100%; 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 100 % (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: splash10-01bd-3900000000-c0fc6122a4dada403a85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.52
74.0151 C6H2+ 1 74.0151 -0.03
76.0308 C6H4+ 1 76.0308 0.11
77.0022 C5HO+ 1 77.0022 0.69
77.0386 C6H5+ 1 77.0386 0.37
79.0542 C6H7+ 1 79.0542 -0.1
82.0051 C4H2O2+ 1 82.0049 2
89.0386 C7H5+ 1 89.0386 0.19
90.0464 C7H6+ 1 90.0464 0
91.0541 C7H7+ 1 91.0542 -0.95
92.0256 C6H4O+ 1 92.0257 -0.3
100.0307 C8H4+ 1 100.0308 -0.11
102.0464 C8H6+ 1 102.0464 -0.1
103.0542 C8H7+ 1 103.0542 -0.39
105.0336 C7H5O+ 1 105.0335 1.11
105.0699 C8H9+ 1 105.0699 0.16
115.0543 C9H7+ 1 115.0542 0.22
117.0336 C8H5O+ 1 117.0335 0.62
118.0413 C8H6O+ 1 118.0413 -0.02
119.0127 C7H3O2+ 1 119.0128 -0.26
120.0206 C7H4O2+ 1 120.0206 0.32
128.0257 C9H4O+ 1 128.0257 0.28
129.0335 C9H5O+ 1 129.0335 0.16
130.0413 C9H6O+ 1 130.0413 -0.43
131.0491 C9H7O+ 1 131.0491 -0.08
132.0205 C8H4O2+ 1 132.0206 -0.93
133.0646 C9H9O+ 1 133.0648 -1.56
145.0284 C9H5O2+ 1 145.0284 0.3
146.0362 C9H6O2+ 1 146.0362 0.1
156.0207 C10H4O2+ 1 156.0206 0.49
158.0366 C10H6O2+ 1 158.0362 2.12
173.0234 C10H5O3+ 1 173.0233 0.66
174.0312 C10H6O3+ 1 174.0311 0.39
202.0261 C11H6O4+ 1 202.0261 -0.03
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
63.0228 2710.5 4
74.0151 11072 18
76.0308 5165.3 8
77.0022 2114.5 3
77.0386 22579.3 37
79.0542 7247.5 12
82.0051 2985.2 4
89.0386 185205.6 309
90.0464 463990.9 776
91.0541 13188.1 22
92.0256 24564 41
100.0307 45715.5 76
102.0464 59095.8 98
103.0542 22973.7 38
105.0336 6628.5 11
105.0699 13812.6 23
115.0543 74985.3 125
117.0336 11504 19
118.0413 596996.6 999
119.0127 6292.5 10
120.0206 11267.9 18
128.0257 18881.1 31
129.0335 22013.9 36
130.0413 10132.3 16
131.0491 77423.2 129
132.0205 2220.6 3
133.0646 2747.9 4
145.0284 100148.3 167
146.0362 335576.4 561
156.0207 66080.4 110
158.0366 5783.9 9
173.0234 21207.5 35
174.0312 509993.9 853
202.0261 206667.7 345
//
