ACCESSION: MSBNK-Athens_Univ-AU228405
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2284

CH$NAME: Clopidogrel
CH$NAME: methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆ClNO₂S
CH$EXACT_MASS: 321.0590274
CH$SMILES: COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2
CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
CH$LINK: CAS 90055-48-4
CH$LINK: CHEBI 37941
CH$LINK: KEGG D07729
CH$LINK: PUBCHEM CID:60606
CH$LINK: INCHIKEY GKTWGGQPFAXNFI-HNNXBMFYSA-N
CH$LINK: CHEMSPIDER 54632
CH$LINK: COMPTOX DTXSID6022848

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.687 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 322.0667
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0a4i-0900000000-0287f6744da6f4f768bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0146 C7H6Cl+ 1 125.0153 -4.92
  126.0179 C6[13]CH6Cl+ 1 126.0192 -9.9
  127.0117 C7H6[37]Cl+ 1 127.0129 -9.24
  133.0277 C8H5O2+ 2 133.0284 -5.15
  138.9936 C7H4ClO+ 1 138.9945 -6.68
  140.9906 C7H4[37]ClO+ 1 140.9921 -10.5
  148.0509 C9H8O2+ 2 148.0519 -6.95
  152.0253 C8H7ClN+ 3 152.0262 -5.82
  154.0223 C8H7[37]ClN+ 1 154.0238 -9.71
  154.0411 C11H6O+ 3 154.0413 -1.63
  155.0251 C8H8ClO+ 1 155.0258 -4.89
  156.0284 C7[13]CH8ClO+ 1 156.0297 -8.49
  157.022 C8H8[37]ClO+ 1 157.0234 -8.92
  158.0251 C9H4NO2+ 2 158.0237 8.88
  183.0199 C9H8ClO2+ 3 183.0207 -4.43
  184.0513 C12H8O2+ 4 184.0519 -2.94
  185.0168 C9H8[37]ClO2+ 1 185.0183 -8.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  125.0146 617416 244
  126.0179 35208 13
  127.0117 160964 63
  133.0277 28232 11
  138.9936 47568 18
  140.9906 12836 5
  148.0509 45096 17
  152.0253 151180 59
  154.0223 41104 16
  154.0411 23944 9
  155.0251 2526908 999
  156.0284 143324 56
  157.022 581720 229
  158.0251 23104 9
  183.0199 90036 35
  184.0513 29472 11
  185.0168 26488 10
//