MassBank Record: UF404202



 Warfarin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404202
RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4042

CH$NAME: Warfarin CH$NAME: 4-Cydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H16O4 CH$EXACT_MASS: 308.1049 CH$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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.707 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.1163 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-3z40000000-d7dbaf6e7b34ee85e1f7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -0.68 91.0542 C7H7+ 1 91.0542 -0.21 95.0491 C6H7O+ 1 95.0491 -0.31 103.0542 C8H7+ 1 103.0542 -0.07 105.0699 C8H9+ 1 105.0699 -0.2 121.0284 C7H5O2+ 1 121.0284 -0.29 128.062 C10H8+ 1 128.0621 -0.06 129.0699 C10H9+ 1 129.0699 -0.08 131.0491 C9H7O+ 1 131.0491 -0.29 147.0804 C10H11O+ 1 147.0804 -0.25 155.0855 C12H11+ 1 155.0855 -0.03 157.0284 C10H5O2+ 1 157.0284 -0.29 163.039 C9H7O3+ 1 163.039 0.41 165.07 C13H9+ 1 165.0699 0.55 167.0856 C13H11+ 1 167.0855 0.39 173.0234 C10H5O3+ 1 173.0233 0.63 175.0389 C10H7O3+ 1 175.039 -0.65 178.0777 C14H10+ 1 178.0777 0.06 179.0855 C14H11+ 1 179.0855 -0.05 183.0805 C13H11O+ 1 183.0804 0.05 189.0546 C11H9O3+ 1 189.0546 -0.26 191.034 C10H7O4+ 1 191.0339 0.52 193.0764 C13H9N2+ 1 193.076 2.04 195.0806 C14H11O+ 1 195.0804 0.89 205.0649 C15H9O+ 1 205.0648 0.36 207.0801 C15H11O+ 1 207.0804 -1.81 223.0754 C15H11O2+ 1 223.0754 0.23 233.06 C16H9O2+ 1 233.0597 1.11 249.0549 C16H9O3+ 1 249.0546 1.11 251.0703 C16H11O3+ 1 251.0703 0.17 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 77.0385 71732.4 143 91.0542 37297.9 74 95.0491 43057.3 86 103.0542 66697.8 133 105.0699 3868.3 7 121.0284 498716.4 999 128.062 13356 26 129.0699 32656 65 131.0491 56151.5 112 147.0804 12385.2 24 155.0855 191247.9 383 157.0284 24886 49 163.039 268397.7 537 165.07 34502.8 69 167.0856 68566.3 137 173.0234 84189.2 168 175.0389 2163.3 4 178.0777 66089.4 132 179.0855 11153.9 22 183.0805 58036.9 116 189.0546 5771 11 191.034 87507.9 175 193.0764 5001.3 10 195.0806 10080.6 20 205.0649 33482.8 67 207.0801 2862 5 223.0754 73702.5 147 233.06 25881.2 51 249.0549 9253.5 18 251.0703 46265.7 92 //