MassBank Record: AU241501



 Warfarin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU241501
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 9.351 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 309.1121 MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0bt9-0309000000-4d74fc05f9c1a2f4dadc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 147.0794 C10H11O+ 1 147.0804 -7.11 163.038 C9H7O3+ 1 163.039 -6.18 164.0412 C8[13]CH7O3+ 1 164.0429 -10.28 251.0699 C16H11O3+ 1 251.0703 -1.55 252.0728 C15[13]CH11O3+ 1 252.0742 -5.42 291.1002 C19H15O3+ 1 291.1016 -4.75 309.1124 C19H17O4+ 1 309.1121 0.76 310.1157 C18[13]CH17O4+ 1 310.116 -0.98 311.1175 C17[13]C2H17O4+ 1 311.1194 -5.94 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 147.0794 74128 34 163.038 771072 360 164.0412 49672 23 251.0699 221272 103 252.0728 33456 15 291.1002 12288 5 309.1124 2137628 999 310.1157 359236 167 311.1175 27432 12 //

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