ACCESSION: MSBNK-Athens_Univ-AU228404
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.676 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$FOCUSED_ION: BASE_PEAK 322.0668
MS$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$SPLASH: splash10-0a4i-0900000000-d035b982effb40e5c945
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0144 C7H6Cl+ 1 125.0153 -6.55
  126.0176 C6[13]CH6Cl+ 1 126.0192 -12.17
  127.0114 C7H6[37]Cl+ 1 127.0129 -11.2
  138.9932 C7H4ClO+ 1 138.9945 -9.38
  148.0507 C9H8O2+ 2 148.0519 -8.13
  152.025 C8H7ClN+ 2 152.0262 -7.63
  153.028 C7[13]CH7ClN+ 1 153.0301 -13.58
  154.0221 C8H7[37]ClN+ 1 154.0238 -11.01
  154.0405 C11H6O+ 2 154.0413 -5.3
  155.0249 C8H8ClO+ 1 155.0258 -6
  156.0281 C7[13]CH8ClO+ 1 156.0297 -10.09
  157.0217 C8H8[37]ClO+ 1 157.0234 -10.77
  158.0249 C9H4NO2+ 2 158.0237 8.06
  183.0197 C9H8ClO2+ 3 183.0207 -5.4
  184.0229 C8[13]CH8ClO2+ 1 184.0246 -9.3
  184.0515 C9H11ClNO+ 4 184.0524 -4.78
  185.0167 C9H8[37]ClO2+ 1 185.0183 -8.69
  185.0548 C8[13]CH11ClNO+ 1 185.0563 -8.04
  186.0485 C9H11[37]ClNO+ 1 186.05 -7.95
  212.0462 C10H11ClNO2+ 4 212.0473 -5.19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  125.0144 566680 205
  126.0176 33084 12
  127.0114 144552 52
  138.9932 15748 5
  148.0507 30660 11
  152.025 739788 268
  153.028 55044 20
  154.0221 193576 70
  154.0405 55084 20
  155.0249 2748720 999
  156.0281 194128 70
  157.0217 826800 300
  158.0249 30996 11
  183.0197 679624 247
  184.0229 47308 17
  184.0515 461596 167
  185.0167 169620 61
  185.0548 38148 13
  186.0485 121480 44
  212.0462 36264 13
//