ACCESSION: MSBNK-BAFG-CSL2311106542
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; 110 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$NAME: Clopidogrel
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₆ClNO₂S
CH$EXACT_MASS: 321.059
CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2
CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3
CH$LINK: CAS 90055-48-4
CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 12.465 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663
MS$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$SPLASH: splash10-01ti-9600000000-fafcb1f5f56552b150f5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  45.0404 2.4 26
  51.0295 28.1 304
  65.043 26.6 288
  72.9861 6.6 71
  73.0092 2.2 23
  74.0181 11.9 128
  75.0263 33.8 366
  76.0334 1.7 18
  77.0421 66.4 719
  84.9851 3.4 36
  89.0407 47.3 512
  90.0479 15.4 166
  91.0557 30.3 328
  96.9841 1.3 14
  99.0008 21.1 228
  105.0335 8.5 92
  110.0192 1.2 13
  111.0003 92.2 999
  112.0072 10 108
  117.0558 2.4 26
  125.015 36.5 395
  133.0275 5.3 57
  138.9949 65.8 712
  155.0262 1.5 16
//