MassBank Record: MSBNK-BAFG-CSL2311106550
ACCESSION: MSBNK-BAFG-CSL2311106550
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-9300000000-298635b5fb044467beb8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
51.0295 31.2 425
64.0363 0.7 9
65.0424 15.6 212
72.9869 8.8 120
73.0093 2.1 28
74.0188 24.2 330
75.0266 56.9 776
76.033 3.9 53
77.0417 31.4 428
84.9862 5.6 76
89.0404 37.6 513
90.0475 10.3 140
91.0553 10.6 144
99.0007 11.6 158
105.0331 1.8 24
109.0119 0.8 10
111.0001 73.2 999
112.0076 3.9 53
117.0595 1.7 23
125.0155 7.6 103
133.0292 1 13
138.9958 20.9 285
//