ACCESSION: MSBNK-LCSB-LU037754
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 60; 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 4745
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4744
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 107439347.5293
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$SPLASH: splash10-07vi-4920000000-7938cdc31686420d875d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.66
  83.0139 C4H3O2- 1 83.0139 0.32
  91.0554 C7H7- 1 91.0553 1.38
  93.0346 C6H5O- 1 93.0346 0.09
  95.0138 C5H3O2- 1 95.0139 -0.12
  101.0397 C8H5- 1 101.0397 0.5
  108.0216 C6H4O2- 1 108.0217 -0.57
  115.0553 C9H7- 1 115.0553 -0.2
  117.0346 C8H5O- 1 117.0346 0.01
  119.0502 C8H7O- 1 119.0502 -0.5
  129.0709 C10H9- 1 129.071 -0.32
  130.0423 C9H6O- 1 130.0424 -0.69
  133.0294 C8H5O2- 1 133.0295 -0.54
  133.0659 C9H9O- 1 133.0659 0.32
  135.0451 C8H7O2- 1 135.0452 -0.26
  141.0709 C11H9- 1 141.071 -0.25
  143.0503 C10H7O- 1 143.0502 0.49
  145.0293 C9H5O2- 1 145.0295 -1.31
  145.0658 C10H9O- 1 145.0659 -0.95
  147.0453 C9H7O2- 1 147.0452 0.72
  156.0579 C11H8O- 1 156.0581 -1
  157.0661 C11H9O- 1 157.0659 1.16
  161.0244 C9H5O3- 1 161.0244 0.17
  187.0764 C12H11O2- 1 187.0765 -0.07
  193.066 C14H9O- 1 193.0659 0.76
  195.0814 C14H11O- 1 195.0815 -0.62
  205.0657 C15H9O- 1 205.0659 -1.13
  206.0737 C15H10O- 1 206.0737 -0.08
  219.0814 C16H11O- 1 219.0815 -0.42
  221.0605 C15H9O2- 1 221.0608 -1.33
  221.0969 C16H13O- 1 221.0972 -1.16
  222.0688 C15H10O2- 1 222.0686 0.96
  223.0766 C15H11O2- 1 223.0765 0.69
  233.097 C17H13O- 1 233.0972 -1
  237.0922 C16H13O2- 1 237.0921 0.25
  243.0817 C18H11O- 1 243.0815 0.74
  245.0971 C18H13O- 1 245.0972 -0.43
  247.0761 C17H11O2- 1 247.0765 -1.49
  248.0848 C17H12O2- 1 248.0843 2.16
  249.0559 C16H9O3- 1 249.0557 0.78
  250.0636 C16H10O3- 1 250.0635 0.06
  261.0918 C18H13O2- 1 261.0921 -1
  274.0639 C18H10O3- 1 274.0635 1.14
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  57.0346 6306209 909
  83.0139 182775.1 26
  91.0554 18195.4 2
  93.0346 434094.9 62
  95.0138 11843.1 1
  101.0397 94393.3 13
  108.0216 36797.4 5
  115.0553 36772.2 5
  117.0346 6929548.5 999
  119.0502 51414.1 7
  129.0709 25615.3 3
  130.0423 107520.5 15
  133.0294 11650.4 1
  133.0659 78984 11
  135.0451 29965.9 4
  141.0709 38171 5
  143.0503 32685.6 4
  145.0293 22509.8 3
  145.0658 44673.7 6
  147.0453 22336.3 3
  156.0579 9903.9 1
  157.0661 97401 14
  161.0244 4825918.5 695
  187.0764 35749.3 5
  193.066 41349 5
  195.0814 168808.1 24
  205.0657 74808.1 10
  206.0737 609087.9 87
  219.0814 76329 11
  221.0605 75893.6 10
  221.0969 55005.2 7
  222.0688 108349.9 15
  223.0766 158997.1 22
  233.097 29342.2 4
  237.0922 15860.7 2
  243.0817 9522.1 1
  245.0971 27483.5 3
  247.0761 10511.8 1
  248.0848 12102.1 1
  249.0559 39423 5
  250.0636 2534913.5 365
  261.0918 47569.9 6
  274.0639 10774.8 1
//