ACCESSION: MSBNK-UFZ-WANA028211C9CFPH
RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Warfarin
CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆O₄
CH$EXACT_MASS: 308.104858992
CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
CH$LINK: CAS 81-81-2
CH$LINK: CHEBI 87732
CH$LINK: KEGG C01541
CH$LINK: PUBCHEM CID:54678486
CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442445
CH$LINK: COMPTOX DTXSID5023742

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.283 min

MS$FOCUSED_ION: BASE_PEAK 309.1131
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23997154
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 3.11.2

PK$SPLASH: splash10-0w29-0970000000-e47675a9db6f1fe80871
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.95
  121.0285 C7H5O2+ 1 121.0284 0.51
  129.0699 C10H9+ 1 129.0699 0.02
  131.0493 C9H7O+ 1 131.0491 0.91
  147.0805 C10H11O+ 1 147.0804 0.13
  163.039 C9H7O3+ 1 163.039 0.03
  171.0803 C12H11O+ 1 171.0804 -0.7
  173.0235 C10H5O3+ 1 173.0233 1.18
  175.0389 C10H7O3+ 1 175.039 -0.13
  183.0805 C13H11O+ 1 183.0804 0.42
  189.0545 C11H9O3+ 1 189.0546 -0.48
  191.034 C10H7O4+ 1 191.0339 0.63
  223.0753 C15H11O2+ 1 223.0754 -0.12
  251.0704 C16H11O3+ 1 251.0703 0.37
  291.1016 C19H15O3+ 1 291.1016 0.27
  309.1115 C19H17O4+ 1 309.1121 -1.93
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0543 11457.7 6
  121.0285 12382.3 6
  129.0699 21033.9 11
  131.0493 7877.9 4
  147.0805 415381.6 218
  163.039 1779024.8 935
  171.0803 22999.4 12
  173.0235 16301.8 8
  175.0389 13588.6 7
  183.0805 19356.2 10
  189.0545 27938.9 14
  191.034 22656.7 11
  223.0753 4220.1 2
  251.0704 1898932.1 999
  291.1016 23129.2 12
  309.1115 6619.5 3
//