ACCESSION: MSBNK-Eawag-EA285407
RECORD_TITLE: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-01tc-1900000000-e4b482ef692130103941
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  77.0387 C6H5+ 1 77.0386 1.47
  89.0389 C7H5+ 1 89.0386 4.19
  95.0492 C6H7O+ 2 95.0491 0.51
  105.0336 C7H5O+ 2 105.0335 0.94
  105.0448 C6H5N2+ 1 105.0447 1
  111.0266 C6H7S+ 1 111.0263 2.54
  113.0154 C6H6Cl+ 1 113.0153 1.38
  117.0571 C8H7N+ 1 117.0573 -1.46
  125.0155 C7H6Cl+ 1 125.0153 1.65
  134.0364 C8H6O2+ 2 134.0362 1.41
  140.0263 C7H7ClN+ 2 140.0262 1.05
  141.0103 C7H6ClO+ 1 141.0102 1.28
  152.0263 C8H7ClN+ 2 152.0262 0.96
  169.0053 C8H6ClO2+ 1 169.0051 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
//