MassBank Record: SM834702



 Warfarin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 10442445
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //