ACCESSION: MSBNK-BAFG-CSL23111018765
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0gdi-9500000000-a0b89fa379bd8e3a802a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  37.0073 3.5 63
  38.0151 3.3 59
  39.0232 26.4 477
  41.0019 0.7 12
  43.0181 14.8 267
  50.0146 4.5 81
  51.0231 22.5 407
  53.0027 3.1 56
  62.0149 0.8 14
  63.0222 2.3 41
  65.0387 55.2 999
  68.9964 4.6 83
  74.0144 3.4 61
  75.0226 6.7 121
  76.0309 0.8 14
  77.0382 45.9 830
  78.0446 0.9 16
  79.0536 0.7 12
  89.038 4.2 76
  91.0538 2.6 47
  93.0331 6 108
  95.0488 0.9 16
  101.0371 2.2 39
  102.0446 5.4 97
  103.0531 3.2 57
  105.0438 0.8 14
  115.0539 4.2 76
  121.03 7.1 128
  125.0423 0.9 16
  126.0453 2.5 45
  127.0518 3.3 59
  128.0608 5.4 97
  129.0327 1 18
  129.0449 1.2 21
  139.0544 3 54
  141.0671 0.7 12
  149.0372 0.9 16
  150.046 6.9 124
  151.0536 14.3 258
  152.0607 16.8 304
  153.0699 1.3 23
  155.0613 0.8 14
  163.0541 3.5 63
  164.0612 2.6 47
  165.0679 13.7 247
  174.0495 1.1 19
  175.0531 1.5 27
  176.0608 14.7 266
  177.0686 2.3 41
  178.0759 1.4 25
  205.0628 0.7 12
//