MassBank Record: AU241559



 Warfarin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU241559
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 6.644 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: splash10-0w29-0590000000-c554b2257291eabecf6a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0345 C8H5O- 1 117.0346 -0.72 118.0358 C7[13]CH5O- 1 118.0374 -13.45 130.0417 C9H6O- 1 130.0424 -5.19 133.0655 C9H9O- 1 133.0659 -3.11 135.0447 C8H7O2- 1 135.0452 -3.7 145.0672 C10H9O- 1 145.0659 9.27 157.0638 C11H9O- 1 157.0659 -13 161.0241 C9H5O3- 1 161.0244 -2.16 162.0272 C8[13]CH5O3- 1 162.0272 -0.06 195.0797 C14H11O- 1 195.0815 -9.65 205.0662 C15H9O- 1 205.0659 1.49 206.0733 C15H10O- 1 206.0737 -2.08 207.0791 C14[13]CH10O- 1 207.0765 12.52 219.0779 C16H11O- 1 219.0815 -16.48 221.0586 C15H9O2- 1 221.0608 -9.96 221.097 C16H13O- 1 221.0972 -0.85 222.0686 C15H10O2- 1 222.0686 -0.31 223.0743 C15H11O2- 1 223.0765 -9.79 224.076 C14[13]CH11O2- 1 224.0793 -14.6 248.0902 C17H12O2- 1 248.0843 23.95 250.0633 C16H10O3- 1 250.0635 -1.08 251.0664 C15[13]CH10O3- 1 251.0663 0.18 252.0694 C14[13]C2H10O3- 1 252.0697 -1.2 261.0887 C18H13O2- 1 261.0921 -12.9 307.0948 C19H15O4- 1 307.0976 -9.1 308.1042 C18[13]CH15O4- 1 308.1004 12.47 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 117.0345 7560 105 118.0358 632 8 130.0417 936 13 133.0655 796 11 135.0447 364 5 145.0672 376 5 157.0638 1004 13 161.0241 43520 606 162.0272 5320 74 195.0797 660 9 205.0662 432 6 206.0733 4408 61 207.0791 712 9 219.0779 444 6 221.0586 860 11 221.097 684 9 222.0686 1864 25 223.0743 3460 48 224.076 404 5 248.0902 380 5 250.0633 71688 999 251.0664 13528 188 252.0694 1148 15 261.0887 804 11 307.0948 2756 38 308.1042 672 9 //

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