ACCESSION: MSBNK-Athens_Univ-AU228402
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 322.0669
MS$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$SPLASH: splash10-03di-0692000000-7053023a95b0fb6ecfde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0146 C7H6Cl+ 1 125.0153 -5.58
  152.0252 C8H7ClN+ 2 152.0262 -6.09
  153.028 C7[13]CH7ClN+ 1 153.0301 -13.43
  154.0223 C8H7[37]ClN+ 1 154.0238 -9.62
  155.0248 C8H8ClO+ 1 155.0258 -6.68
  157.0218 C8H8[37]ClO+ 1 157.0234 -10.07
  183.0199 C9H8ClO2+ 3 183.0207 -4.67
  184.0516 C9H11ClNO+ 4 184.0524 -3.98
  185.017 C9H8[37]ClO2+ 1 185.0183 -7.43
  185.0548 C8[13]CH11ClNO+ 1 185.0563 -7.77
  186.0487 C9H11[37]ClNO+ 1 186.05 -6.72
  187.0517 C9H12ClO2+ 3 187.052 -1.92
  201.0306 C15H5O+ 2 201.0335 -14.58
  212.0475 C16H6N+ 3 212.0495 -9.21
  213.05 C15[13]CH6N+ 1 213.0534 -15.93
  214.044 C10H13ClNS+ 4 214.0452 -5.59
  215.0471 C9[13]CH13ClNS+ 1 215.0491 -9.05
  262.0447 C14H13ClNS+ 1 262.0452 -1.7
  322.0665 C16H17ClNO2S+ 1 322.0663 0.65
  323.0694 C15[13]CH17ClNO2S+ 1 323.0702 -2.6
  324.0636 C16H17[37]ClNO2S+ 1 324.0639 -0.94
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  125.0146 29712 11
  152.0252 175008 69
  153.028 13388 5
  154.0223 48728 19
  155.0248 154848 61
  157.0218 32140 12
  183.0199 354012 140
  184.0516 1640084 651
  185.017 90172 35
  185.0548 131476 52
  186.0487 422324 167
  187.0517 20288 8
  201.0306 16672 6
  212.0475 2513504 999
  213.05 481572 191
  214.044 1450432 576
  215.0471 63288 25
  262.0447 15512 6
  322.0665 812856 323
  323.0694 125120 49
  324.0636 246876 98
//