ACCESSION: EA285407
RECORD_TITLE: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0386 1 C4H5+ 53.0386 0.82
  77.0387 1 C6H5+ 77.0386 1.47
  89.0389 1 C7H5+ 89.0386 4.19
  95.0492 1 C6H7O+ 95.0491 0.51
  105.0336 1 C7H5O+ 105.0335 0.94
  105.0448 1 C6H5N2+ 105.0447 1
  111.0266 1 C6H7S+ 111.0263 2.54
  113.0154 1 C6H6Cl+ 113.0153 1.38
  117.0571 1 C8H7N+ 117.0573 -1.46
  125.0155 1 C7H6Cl+ 125.0153 1.65
  134.0364 1 C8H6O2+ 134.0362 1.41
  140.0263 1 C7H7ClN+ 140.0262 1.05
  141.0103 1 C7H6ClO+ 141.0102 1.28
  152.0263 1 C8H7ClN+ 152.0262 0.96
  169.0053 1 C8H6ClO2+ 169.0051 1.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 12409 34
  77.0387 236055.4 654
  89.0389 4971 13
  95.0492 28157.6 78
  105.0336 6273 17
  105.0448 72589.5 201
  111.0266 8201.2 22
  113.0154 354164.9 982
  117.0571 10364.6 28
  125.0155 335197.4 930
  134.0364 26180.4 72
  140.0263 63906.8 177
  141.0103 360033 999
  152.0263 24890.4 69
  169.0053 70670.8 196
