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MassBank Record: MSBNK-Athens_Univ-AU228401

Clopidogrel; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU228401
RECORD_TITLE: Clopidogrel; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.684 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$SPLASH: splash10-00di-0039000000-c8efc33e40006dfa1d04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  184.0512 C12H8O2+ 4 184.0519 -3.79
  212.0464 C10H11ClNO2+ 4 212.0473 -4.26
  213.0494 C9[13]CH11ClNO2+ 1 213.0512 -8.51
  214.0435 C10H11[37]ClNO2+ 1 214.0449 -6.55
  322.0667 C16H17ClNO2S+ 1 322.0663 1.13
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  184.0512 40176 16
  212.0464 803356 320
  213.0494 54388 21
  214.0435 167672 66
  322.0667 2506644 999
//

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