ACCESSION: MSBNK-Athens_Univ-AU228406
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; CE: Ramp 22.0-33.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.0-33.1 eV
AC$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 11.668 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$FOCUSED_ION: BASE_PEAK 322.0663
MS$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$SPLASH: splash10-053r-0910000000-bad27fdef3a1cdfb3c03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0143 C7H6Cl+ 1 125.0153 -7.28
  126.0174 C6[13]CH6Cl+ 1 126.0192 -13.6
  127.0112 C7H6[37]Cl+ 1 127.0129 -12.82
  152.0249 C8H7ClN+ 2 152.0262 -8.18
  153.028 C7[13]CH7ClN+ 1 153.0301 -13.51
  154.022 C8H7[37]ClN+ 1 154.0238 -11.07
  154.0405 C11H6O+ 2 154.0413 -5.59
  155.0245 C8H8ClO+ 1 155.0258 -8.29
  156.0282 C7[13]CH8ClO+ 1 156.0297 -9.91
  157.0217 C8H8[37]ClO+ 1 157.0234 -10.95
  158.0246 C9H4NO2+ 2 158.0237 6.19
  183.0196 C9H8ClO2+ 3 183.0207 -6.43
  184.0514 C9H11ClNO+ 4 184.0524 -5.29
  185.0167 C9H8[37]ClO2+ 1 185.0183 -8.78
  185.0548 C8[13]CH11ClNO+ 1 185.0563 -7.91
  186.0485 C9H11[37]ClNO+ 1 186.05 -8.06
  187.0515 C9H12ClO2+ 3 187.052 -2.85
  201.0302 C12H8ClN+ 2 201.034 -19.01
  203.027 C12H8[37]ClN+ 1 203.0316 -22.73
  212.0464 C10H11ClNO2+ 4 212.0473 -3.97
  213.0495 C9[13]CH11ClNO2+ 1 213.0512 -7.9
  214.0436 C10H11[37]ClNO2+ 1 214.0449 -6.15
  215.0465 C16H7O+ 2 215.0491 -12.5
  262.044 C14H13ClNS+ 1 262.0452 -4.37
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  125.0143 203228 93
  126.0174 11624 5
  127.0112 54180 24
  152.0249 933360 428
  153.028 69156 31
  154.022 252884 116
  154.0405 44220 20
  155.0245 1744792 801
  156.0282 85704 39
  157.0217 340896 156
  158.0246 17684 8
  183.0196 1463264 672
  184.0514 2173804 999
  185.0167 342996 157
  185.0548 182788 84
  186.0485 599556 275
  187.0515 30208 13
  201.0302 34508 15
  203.027 11348 5
  212.0464 1019592 468
  213.0495 82984 38
  214.0436 230236 105
  215.0465 13768 6
  262.044 13268 6
//