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MassBank Record: LU037752

Warfarin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU037752
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 377
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4832
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4831

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$EXACT_MASS: 308.1049
CH$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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.443 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 307.0976
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 100725989.625
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 2.99.2

PK$SPLASH: splash10-0nmi-1954000000-326d1c77784cc48e75dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.92
  83.0139 C4H3O2- 1 83.0139 0.23
  93.0345 C6H5O- 1 93.0346 -1.06
  117.0345 C8H5O- 1 117.0346 -0.58
  133.0658 C9H9O- 1 133.0659 -0.6
  135.045 C8H7O2- 1 135.0452 -1.5
  157.066 C11H9O- 1 157.0659 0.87
  161.0244 C9H5O3- 1 161.0244 -0.21
  187.0764 C12H11O2- 1 187.0765 -0.23
  206.0731 C15H10O- 1 206.0737 -2.74
  221.0609 C15H9O2- 1 221.0608 0.47
  221.0968 C16H13O- 1 221.0972 -1.92
  223.0765 C15H11O2- 1 223.0765 0.14
  245.0968 C18H13O- 1 245.0972 -1.55
  247.0766 C17H11O2- 1 247.0765 0.61
  248.0843 C17H12O2- 1 248.0843 0.19
  250.0635 C16H10O3- 1 250.0635 -0.13
  261.0921 C18H13O2- 1 261.0921 0.17
  263.1077 C18H15O2- 1 263.1078 -0.04
  289.0869 C19H13O3- 1 289.087 -0.54
  307.0976 C19H15O4- 1 307.0976 -0.05
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0345 3160769.8 133
  83.0139 176263.7 7
  93.0345 56937.8 2
  117.0345 398654.3 16
  133.0658 238526.5 10
  135.045 26665.6 1
  157.066 96729.1 4
  161.0244 23734296 999
  187.0764 85593.1 3
  206.0731 25741.7 1
  221.0609 30855.7 1
  221.0968 95277.6 4
  223.0765 761958.6 32
  245.0968 28904.5 1
  247.0766 44251.4 1
  248.0843 41408.4 1
  250.0635 12454069 524
  261.0921 45117.9 1
  263.1077 198945.7 8
  289.0869 168804.3 7
  307.0976 12728947 535
//

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