ACCESSION: MSBNK-LCSB-LU037703
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 9170
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9166
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.456 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 14013860.75
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$SPLASH: splash10-0ik9-0950000000-b02eaae58b4c60c861ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -0.93
  77.0387 C6H5+ 1 77.0386 1.1
  83.0127 C4H3O2+ 1 83.0128 -0.19
  91.0542 C7H7+ 1 91.0542 -0.34
  95.0492 C6H7O+ 1 95.0491 0.34
  103.0544 C8H7+ 1 103.0542 2.11
  105.0335 C7H5O+ 1 105.0335 -0.1
  105.0699 C8H9+ 1 105.0699 0.55
  107.0493 C7H7O+ 1 107.0491 1.27
  117.0695 C9H9+ 1 117.0699 -3.48
  119.0489 C8H7O+ 1 119.0491 -1.99
  119.0854 C9H11+ 1 119.0855 -1.04
  121.0284 C7H5O2+ 1 121.0284 -0.31
  128.0619 C10H8+ 1 128.0621 -1.14
  129.0698 C10H9+ 1 129.0699 -0.28
  131.0492 C9H7O+ 1 131.0491 0.19
  139.0394 C7H7O3+ 1 139.039 2.89
  143.0856 C11H11+ 1 143.0855 0.55
  147.0804 C10H11O+ 1 147.0804 -0.06
  153.0696 C12H9+ 1 153.0699 -1.52
  155.0856 C12H11+ 1 155.0855 0.21
  157.0283 C10H5O2+ 1 157.0284 -0.42
  163.0389 C9H7O3+ 1 163.039 -0.24
  164.0263 C12H4O+ 1 164.0257 3.75
  165.07 C13H9+ 1 165.0699 0.46
  167.0855 C13H11+ 1 167.0855 0.13
  171.0804 C12H11O+ 1 171.0804 -0.02
  173.0234 C10H5O3+ 1 173.0233 0.2
  175.0391 C10H7O3+ 1 175.039 0.75
  178.0777 C14H10+ 1 178.0777 0.04
  179.0856 C14H11+ 1 179.0855 0.14
  181.0647 C13H9O+ 1 181.0648 -0.28
  183.0805 C13H11O+ 1 183.0804 0.34
  189.0546 C11H9O3+ 1 189.0546 -0.1
  191.0339 C10H7O4+ 1 191.0339 -0.01
  195.0806 C14H11O+ 1 195.0804 0.96
  203.985 C13O3+ 1 203.9842 3.76
  205.0491 C11H9O4+ 1 205.0495 -2.21
  205.0648 C15H9O+ 1 205.0648 0.19
  206.0003 C13H2O3+ 1 205.9998 2.44
  207.0804 C15H11O+ 1 207.0804 -0.06
  223.0754 C15H11O2+ 1 223.0754 0.15
  233.0597 C16H9O2+ 1 233.0597 0.17
  249.055 C16H9O3+ 1 249.0546 1.58
  251.0702 C16H11O3+ 1 251.0703 -0.21
  267.9825 C17O4+ 1 267.9791 12.56
  291.1018 C19H15O3+ 1 291.1016 0.94
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  68.997 9456.8 3
  77.0387 5805.4 1
  83.0127 5765.5 1
  91.0542 48411.3 16
  95.0492 27279.2 9
  103.0544 5624 1
  105.0335 4259 1
  105.0699 12490.9 4
  107.0493 3413.3 1
  117.0695 4158.4 1
  119.0489 6441.5 2
  119.0854 3089 1
  121.0284 182361 62
  128.0619 5827.5 1
  129.0698 157237.5 53
  131.0492 111477.2 38
  139.0394 3578.8 1
  143.0856 5050.7 1
  147.0804 463517.2 158
  153.0696 3086.4 1
  155.0856 85543.2 29
  157.0283 6935.5 2
  163.0389 2928759.5 999
  164.0263 14989.3 5
  165.07 9531 3
  167.0855 32726.7 11
  171.0804 49165.1 16
  173.0234 8908.8 3
  175.0391 46810.4 15
  178.0777 14593.1 4
  179.0856 31245 10
  181.0647 3438.1 1
  183.0805 376418.4 128
  189.0546 53293.5 18
  191.0339 668481.4 228
  195.0806 23463.1 8
  203.985 19045.8 6
  205.0491 14027.6 4
  205.0648 42014.3 14
  206.0003 7079.3 2
  207.0804 11041 3
  223.0754 141759.9 48
  233.0597 56183.4 19
  249.055 5210.1 1
  251.0702 2691227.8 917
  267.9825 15346 5
  291.1018 11892.3 4
//