ACCESSION: MSBNK-LCSB-LU037753
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 45; 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 4738
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4733
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 103033806.0508
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$SPLASH: splash10-0ik9-3970000000-a4c963dd338f8ddf3752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.99
  83.0138 C4H3O2- 1 83.0139 -0.51
  93.0346 C6H5O- 1 93.0346 0.01
  101.0398 C8H5- 1 101.0397 0.81
  108.0218 C6H4O2- 1 108.0217 1.48
  115.0554 C9H7- 1 115.0553 0.79
  117.0345 C8H5O- 1 117.0346 -0.38
  119.0501 C8H7O- 1 119.0502 -1.07
  130.0422 C9H6O- 1 130.0424 -1.4
  133.0295 C8H5O2- 1 133.0295 -0.19
  133.0659 C9H9O- 1 133.0659 -0.26
  135.0451 C8H7O2- 1 135.0452 -0.14
  141.0714 C11H9- 1 141.071 2.78
  143.0502 C10H7O- 1 143.0502 -0.15
  145.066 C10H9O- 1 145.0659 0.63
  157.0658 C11H9O- 1 157.0659 -0.59
  161.0244 C9H5O3- 1 161.0244 -0.31
  187.0761 C12H11O2- 1 187.0765 -1.78
  195.0815 C14H11O- 1 195.0815 -0.31
  205.0661 C15H9O- 1 205.0659 0.95
  206.0735 C15H10O- 1 206.0737 -0.89
  219.0815 C16H11O- 1 219.0815 0
  221.0606 C15H9O2- 1 221.0608 -1.12
  221.0969 C16H13O- 1 221.0972 -1.5
  222.0686 C15H10O2- 1 222.0686 -0.21
  223.0764 C15H11O2- 1 223.0765 -0.4
  233.0974 C17H13O- 1 233.0972 0.97
  237.0916 C16H13O2- 1 237.0921 -2.14
  243.081 C18H11O- 1 243.0815 -2.02
  245.0972 C18H13O- 1 245.0972 -0.06
  247.0771 C17H11O2- 1 247.0765 2.53
  248.0845 C17H12O2- 1 248.0843 1.05
  249.0563 C16H9O3- 1 249.0557 2.44
  250.0634 C16H10O3- 1 250.0635 -0.43
  261.092 C18H13O2- 1 261.0921 -0.41
  263.108 C18H15O2- 1 263.1078 1
  289.0874 C19H13O3- 1 289.087 1.26
  307.0975 C19H15O4- 1 307.0976 -0.34
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  57.0345 6434855.5 448
  83.0138 238106.8 16
  93.0346 260011.3 18
  101.0398 19490.5 1
  108.0218 24972.7 1
  115.0554 24418.5 1
  117.0345 3352442.2 233
  119.0501 37824.5 2
  130.0422 81530.6 5
  133.0295 25892.4 1
  133.0659 238597.7 16
  135.0451 49925.6 3
  141.0714 16263.6 1
  143.0502 22465.1 1
  145.066 47155.3 3
  157.0658 236041.6 16
  161.0244 14320323 999
  187.0761 73823.5 5
  195.0815 100755.8 7
  205.0661 30607.8 2
  206.0735 441613.9 30
  219.0815 57855.6 4
  221.0606 96950.7 6
  221.0969 151369.3 10
  222.0686 147912.8 10
  223.0764 625665.8 43
  233.0974 15945.6 1
  237.0916 27372 1
  243.081 26073.4 1
  245.0972 41056.1 2
  247.0771 34948.6 2
  248.0845 48584.6 3
  249.0563 23810.9 1
  250.0634 13686400 954
  261.092 113483 7
  263.108 26833.4 1
  289.0874 55231.6 3
  307.0975 557878.9 38
//