ACCESSION: MSBNK-Eawag-EA285413
RECORD_TITLE: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2854

CH$NAME: Clopidogrel carboxylic acid
CH$NAME: 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄ClNO₂S
CH$EXACT_MASS: 307.0434
CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
CH$LINK: CAS 144457-28-3
CH$LINK: PUBCHEM CID:4129546
CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3342490

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 308.0518
MS$FOCUSED_ION: PRECURSOR_M/Z 308.0507
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-01tc-1900000000-ca593ee200c9938f9bda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.12
  77.0387 C6H5+ 1 77.0386 0.95
  89.0386 C7H5+ 1 89.0386 0.26
  95.0492 C6H7O+ 2 95.0491 0.51
  105.0336 C7H5O+ 2 105.0335 0.66
  105.0448 C6H5N2+ 1 105.0447 0.43
  111.0263 C6H7S+ 1 111.0263 0.38
  113.0153 C6H6Cl+ 1 113.0153 0.85
  117.0572 C8H7N+ 1 117.0573 -0.77
  125.0153 C7H6Cl+ 1 125.0153 0.77
  134.0363 C8H6O2+ 2 134.0362 0.74
  140.0262 C7H7ClN+ 2 140.0262 0.4
  141.0103 C7H6ClO+ 1 141.0102 0.65
  152.0264 C8H7ClN+ 2 152.0262 1.75
  169.0052 C8H6ClO2+ 1 169.0051 0.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 4174.2 28
  77.0387 87735.4 599
  89.0386 2176.8 14
  95.0492 12891.8 88
  105.0336 2162.7 14
  105.0448 26000.5 177
  111.0263 1485.5 10
  113.0153 146205.9 999
  117.0572 1772.4 12
  125.0153 144875.3 989
  134.0363 9948.8 67
  140.0262 24401.3 166
  141.0103 138023.5 943
  152.0264 12098.3 82
  169.0052 26632.4 181
//