MassBank Record: AU241557



 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: AU241557
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 6.660 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: splash10-0a4i-0009000000-d223d23f4cb67c0e3344 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 161.0247 C9H5O3- 1 161.0244 1.91 162.0284 C8[13]CH5O3- 1 162.0272 7.32 250.0631 C16H10O3- 1 250.0635 -1.63 307.0973 C19H15O4- 1 307.0976 -0.85 308.1001 C18[13]CH15O4- 1 308.1004 -1.05 309.1024 C17[13]C2H15O4- 1 309.1037 -4.43 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 161.0247 23896 61 162.0284 2116 5 250.0631 7876 20 307.0973 389776 999 308.1001 75308 193 309.1024 6864 17 //

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