ACCESSION: MSBNK-BAFG-CSL23111018766
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Warfarin
CH$COMPOUND_CLASS: Pesticide
CH$FORMULA: C₁₉H₁₆O₄
CH$EXACT_MASS: 308.1049
CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
CH$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: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.631 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 309.1122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0103-7900000000-8a065e1fa611278e0744
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  39.0228 7.8 82
  43.018 20.2 214
  50.0144 1 10
  51.023 7.1 75
  53.0023 1.1 11
  65.0385 62.1 658
  68.9975 6.9 73
  75.0227 2.3 24
  77.0384 64.5 684
  79.0536 1.9 20
  89.0383 3.8 40
  91.0532 10.2 108
  93.0334 28 296
  95.0498 3.4 36
  101.0384 4 42
  102.0464 6.1 64
  103.0535 21.1 223
  105.045 1.1 11
  115.0534 4.9 51
  121.0283 94.2 999
  127.0538 4 42
  128.0611 9.7 102
  129.0348 4.7 49
  129.0701 3.8 40
  131.0471 1.6 16
  141.0689 1.2 12
  145.0293 1.3 13
  150.0441 1.3 13
  151.0529 7.4 78
  152.0617 24.4 258
  153.0689 6.4 67
  154.0747 3.1 32
  155.0851 6.8 72
  157.0278 1.4 14
  163.0381 5.2 55
  165.0694 21.2 224
  166.0763 2.7 28
  167.0855 3.2 33
  173.0224 3.9 41
  175.0511 1.1 11
  176.0609 11.1 117
  177.0685 5.4 57
  178.0774 17.1 181
  181.0661 1 10
  205.0644 6.2 65
  223.0744 1.1 11
  249.0571 1 10
//