ACCESSION: MSBNK-CASMI_2016-SM834702
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8347

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$EXACT_MASS: 308.10486
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.299 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 309.112
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
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 2.3.1

PK$SPLASH: splash10-0ik9-0942000000-5864f2d15892753d6a8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9973 C3HO2+ 1 68.9971 2.86
  77.0389 C6H5+ 1 77.0386 4.08
  91.0543 C7H7+ 1 91.0542 1.34
  95.0492 C6H7O+ 1 95.0491 0.6
  105.07 C8H9+ 1 105.0699 1.21
  121.0285 C7H5O2+ 1 121.0284 1.06
  129.07 C10H9+ 1 129.0699 1.23
  131.0491 C9H7O+ 1 131.0491 -0.15
  147.0805 C10H11O+ 1 147.0804 0.62
  155.0856 C12H11+ 1 155.0855 0.57
  157.0288 C10H5O2+ 1 157.0284 2.56
  163.0391 C9H7O3+ 1 163.039 0.6
  167.0857 C13H11+ 1 167.0855 1.05
  171.0803 C12H11O+ 1 171.0804 -0.89
  173.0235 C10H5O3+ 1 173.0233 1.03
  175.0393 C10H7O3+ 1 175.039 1.84
  178.0778 C14H10+ 1 178.0777 0.43
  179.0856 C14H11+ 1 179.0855 0.36
  183.0807 C13H11O+ 1 183.0804 1.4
  189.0547 C11H9O3+ 1 189.0546 0.67
  191.034 C10H7O4+ 1 191.0339 0.67
  194.0084 C8H4NO5+ 1 194.0084 0.15
  195.0807 C14H11O+ 1 195.0804 1.46
  205.0498 C11H9O4+ 1 205.0495 1.06
  205.065 C15H9O+ 1 205.0648 1.14
  223.0756 C15H11O2+ 1 223.0754 1.02
  233.0598 C16H9O2+ 1 233.0597 0.42
  251.0705 C16H11O3+ 1 251.0703 0.83
  291.1023 C19H15O3+ 1 291.1016 2.65
  309.1124 C19H17O4+ 1 309.1121 0.92
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  68.9973 42510.4 2
  77.0389 38349.5 1
  91.0543 85936.3 4
  95.0492 198073.8 10
  105.07 45020 2
  121.0285 1083135.5 55
  129.07 642921.2 33
  131.0491 336220.1 17
  147.0805 3335871 171
  155.0856 687768.7 35
  157.0288 56964.7 2
  163.0391 19449144 999
  167.0857 230772.7 11
  171.0803 174984.1 8
  173.0235 273239.2 14
  175.0393 176708.1 9
  178.0778 54469.4 2
  179.0856 74684.5 3
  183.0807 1258254.6 64
  189.0547 191889.9 9
  191.034 2288582.5 117
  194.0084 38917 1
  195.0807 47613.8 2
  205.0498 77540.8 3
  205.065 182121.1 9
  223.0756 665600.4 34
  233.0598 334129.1 17
  251.0705 13155198 675
  291.1023 303983.2 15
  309.1124 8860281 455
//