ACCESSION: MSBNK-BAFG-CSL2311106548
RECORD_TITLE: Clopidogrel; 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$NAME: Clopidogrel
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-004r-9800000000-bc21c55b025458bfa1d3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  45.0411 3.7 40
  51.0303 22.8 248
  65.0433 26.2 285
  72.9878 4.4 47
  74.0179 7.3 79
  75.0038 1.4 15
  75.0258 20.2 219
  76.0342 1.3 14
  77.042 75.7 823
  84.9861 1.6 17
  89.0406 45.3 492
  90.0477 14.3 155
  91.0561 45.9 499
  99.0005 23.3 253
  105.0333 15.4 167
  110.0198 1.2 13
  111 77.1 839
  112.0073 17.4 189
  117.0564 2.9 31
  125.0155 61.2 666
  133.0276 9.4 102
  138.9952 91.8 999
  140.0033 1.7 18
  155.0261 6 65
//