ACCESSION: MSBNK-LCSB-LU037755
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 75; 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 4720
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4719
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 92424368.875
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$SPLASH: splash10-066r-5900000000-2c21572f173d7d7be32d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.72
  65.0398 C5H5- 1 65.0397 1.66
  83.0139 C4H3O2- 1 83.0139 0.5
  89.0396 C7H5- 1 89.0397 -0.83
  91.055 C7H7- 1 91.0553 -3.73
  93.0346 C6H5O- 1 93.0346 0.26
  95.0138 C5H3O2- 1 95.0139 -0.44
  101.0397 C8H5- 1 101.0397 -0.18
  108.0218 C6H4O2- 1 108.0217 0.7
  115.0556 C9H7- 1 115.0553 1.99
  117.0346 C8H5O- 1 117.0346 0.01
  119.0502 C8H7O- 1 119.0502 -0.05
  129.0712 C10H9- 1 129.071 1.69
  130.0422 C9H6O- 1 130.0424 -1.4
  133.0298 C8H5O2- 1 133.0295 2.45
  133.0657 C9H9O- 1 133.0659 -1.06
  135.0451 C8H7O2- 1 135.0452 -0.37
  141.071 C11H9- 1 141.071 0.29
  143.0503 C10H7O- 1 143.0502 0.49
  145.0294 C9H5O2- 1 145.0295 -0.78
  145.066 C10H9O- 1 145.0659 0.84
  147.0452 C9H7O2- 1 147.0452 -0.01
  157.0657 C11H9O- 1 157.0659 -1.07
  161.0245 C9H5O3- 1 161.0244 0.26
  193.0659 C14H9O- 1 193.0659 0.05
  195.0814 C14H11O- 1 195.0815 -0.78
  205.0657 C15H9O- 1 205.0659 -0.91
  206.0737 C15H10O- 1 206.0737 -0.23
  219.0815 C16H11O- 1 219.0815 -0.07
  221.0606 C15H9O2- 1 221.0608 -0.7
  223.0763 C15H11O2- 1 223.0765 -0.88
  233.0956 C17H13O- 1 233.0972 -6.63
  249.0558 C16H9O3- 1 249.0557 0.17
  250.0637 C16H10O3- 1 250.0635 0.67
  261.0913 C18H13O2- 1 261.0921 -2.98
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.0345 5385655 737
  65.0398 10972.4 1
  83.0139 119819.1 16
  89.0396 14785.6 2
  91.055 12033.7 1
  93.0346 404818.6 55
  95.0138 14936.8 2
  101.0397 137009.2 18
  108.0218 27729.2 3
  115.0556 61737.4 8
  117.0346 7295360 999
  119.0502 43094.4 5
  129.0712 17406.3 2
  130.0422 32446.6 4
  133.0298 11805.5 1
  133.0657 23644.8 3
  135.0451 19744 2
  141.071 28541.1 3
  143.0503 25607.2 3
  145.0294 15346.7 2
  145.066 25807.6 3
  147.0452 18360 2
  157.0657 23778 3
  161.0245 1163529.1 159
  193.0659 112843.1 15
  195.0814 107539.5 14
  205.0657 90167.2 12
  206.0737 178677.8 24
  219.0815 55525 7
  221.0606 44553.9 6
  223.0763 23449.6 3
  233.0956 12774.4 1
  249.0558 71720.8 9
  250.0637 132835 18
  261.0913 10301.4 1
//