ACCESSION: MSBNK-NaToxAq-NA001453
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-0g4j-1920000000-85993c2750f659c87af8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 -0.24
79.0543 C6H7+ 1 79.0542 1.35
89.0386 C7H5+ 1 89.0386 0.19
90.0464 C7H6+ 1 90.0464 0.19
91.0543 C7H7+ 1 91.0542 0.69
100.0308 C8H4+ 1 100.0308 0.81
102.0464 C8H6+ 1 102.0464 0.3
103.0543 C8H7+ 1 103.0542 1.13
105.0698 C8H9+ 1 105.0699 -0.98
115.0542 C9H7+ 1 115.0542 0.05
117.0339 C8H5O+ 1 117.0335 3.07
118.0413 C8H6O+ 1 118.0413 0.14
128.0254 C9H4O+ 1 128.0257 -1.79
129.0334 C9H5O+ 1 129.0335 -0.83
130.0413 C9H6O+ 1 130.0413 -0.36
131.0491 C9H7O+ 1 131.0491 -0.02
133.0648 C9H9O+ 1 133.0648 -0.25
145.0285 C9H5O2+ 1 145.0284 0.53
146.0363 C9H6O2+ 1 146.0362 0.57
156.0207 C10H4O2+ 1 156.0206 0.57
158.0367 C10H6O2+ 1 158.0362 3
161.0603 C10H9O2+ 1 161.0597 3.48
173.0232 C10H5O3+ 1 173.0233 -0.73
174.0313 C10H6O3+ 1 174.0311 0.77
202.0261 C11H6O4+ 1 202.0261 0.34
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
77.0386 34059.1 10
79.0543 33722.1 10
89.0386 321501.1 99
90.0464 1239094.4 381
91.0543 51767.2 15
100.0308 64991.1 20
102.0464 157329.7 48
103.0543 72115.7 22
105.0698 95768.4 29
115.0542 428898.2 132
117.0339 27590.8 8
118.0413 2002161.2 616
128.0254 41999.1 12
129.0334 57675.9 17
130.0413 53234.3 16
131.0491 446842.1 137
133.0648 35293.8 10
145.0285 245769.9 75
146.0363 1717319.8 529
156.0207 262763.8 80
158.0367 50894.7 15
161.0603 43526.9 13
173.0232 44531 13
174.0313 3241782.5 999
202.0261 2083343.9 642
//
