ACCESSION: MSBNK-Athens_Univ-AU241560
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2415

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$EXACT_MASS: 308.1048590
CH$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 D08682
CH$LINK: PUBCHEM CID:54678486
CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442445
CH$LINK: COMPTOX DTXSID5023742

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.636 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 307.0972
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0j4i-0970000000-2c75cacce7c41d3cabc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0341 C8H5O- 1 117.0346 -4.09
  118.0387 C7[13]CH5O- 1 118.0374 11.15
  130.0424 C9H6O- 1 130.0424 -0.17
  145.0657 C10H9O- 1 145.0659 -1.31
  157.0657 C11H9O- 1 157.0659 -0.96
  161.0239 C9H5O3- 1 161.0244 -3.41
  162.0279 C8[13]CH5O3- 1 162.0272 4.12
  193.0635 C14H9O- 1 193.0659 -12.41
  195.0816 C14H11O- 1 195.0815 0.42
  205.0653 C15H9O- 1 205.0659 -2.76
  206.0725 C15H10O- 1 206.0737 -5.8
  207.0753 C14[13]CH10O- 1 207.0765 -6.11
  219.0819 C16H11O- 1 219.0815 1.48
  221.0591 C15H9O2- 1 221.0608 -7.75
  222.0664 C15H10O2- 1 222.0686 -10.03
  223.0748 C15H11O2- 1 223.0765 -7.51
  249.0508 C16H9O3- 1 249.0557 -19.66
  250.0619 C16H10O3- 1 250.0635 -6.55
  251.0654 C15[13]CH10O3- 1 251.0663 -3.79
  252.0639 C19H8O- 1 252.0581 23.05
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  117.0341 5864 657
  118.0387 764 85
  130.0424 792 88
  145.0657 336 37
  157.0657 396 44
  161.0239 8916 999
  162.0279 944 105
  193.0635 520 58
  195.0816 1052 117
  205.0653 656 73
  206.0725 2532 283
  207.0753 600 67
  219.0819 596 66
  221.0591 656 73
  222.0664 704 78
  223.0748 800 89
  249.0508 336 37
  250.0619 7716 864
  251.0654 1680 188
  252.0639 340 38
//