ACCESSION: MSBNK-LCSB-LU037702
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 9145
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9142
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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 POSITIVE
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 17.456 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17056905.4375
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$SPLASH: splash10-0ik9-0950000000-ad80b88df272f17094b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.25
  105.0698 C8H9+ 1 105.0699 -0.32
  121.0282 C7H5O2+ 1 121.0284 -1.76
  129.0699 C10H9+ 1 129.0699 0.08
  131.0492 C9H7O+ 1 131.0491 0.19
  147.0804 C10H11O+ 1 147.0804 -0.17
  163.0389 C9H7O3+ 1 163.039 -0.33
  171.0805 C12H11O+ 1 171.0804 0.24
  175.0394 C10H7O3+ 1 175.039 2.24
  183.0802 C13H11O+ 1 183.0804 -1.41
  189.0547 C11H9O3+ 1 189.0546 0.63
  191.0338 C10H7O4+ 1 191.0339 -0.25
  205.0488 C11H9O4+ 1 205.0495 -3.77
  223.0752 C15H11O2+ 1 223.0754 -0.6
  233.0596 C16H9O2+ 1 233.0597 -0.41
  251.0702 C16H11O3+ 1 251.0703 -0.27
  267.9827 C17O4+ 1 267.9791 13.58
  291.1015 C19H15O3+ 1 291.1016 -0.11
  309.1123 C19H17O4+ 1 309.1121 0.48
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0542 14220.7 3
  105.0698 7856.3 1
  121.0282 14023.2 3
  129.0699 34032.4 8
  131.0492 5451 1
  147.0804 868106.7 220
  163.0389 3931751.2 999
  171.0805 28327 7
  175.0394 14440.4 3
  183.0802 13435.4 3
  189.0547 40386.6 10
  191.0338 37668 9
  205.0488 4226.9 1
  223.0752 4703 1
  233.0596 5242.8 1
  251.0702 3194777.5 811
  267.9827 16147.2 4
  291.1015 88348.5 22
  309.1123 66576.4 16
//