ACCESSION: MSBNK-Eawag-EA285412
RECORD_TITLE: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-002f-0900000000-ebb51c0120d3ace3e497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.08
  105.0448 C6H5N2+ 1 105.0447 0.81
  111.0266 C6H7S+ 1 111.0263 2.27
  113.0153 C6H6Cl+ 1 113.0153 0.76
  125.0153 C7H6Cl+ 1 125.0153 0.77
  134.0363 C8H6O2+ 2 134.0362 0.44
  140.0263 C7H7ClN+ 2 140.0262 0.76
  141.0103 C7H6ClO+ 1 141.0102 0.86
  152.0262 C8H7ClN+ 2 152.0262 0.44
  169.0051 C8H6ClO2+ 1 169.0051 0.27
  170.0369 C8H9ClNO+ 2 170.0367 1.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0387 36839 155
  105.0448 12456.6 52
  111.0266 3954.4 16
  113.0153 125482.1 528
  125.0153 167073.1 703
  134.0363 7389.2 31
  140.0263 39434.7 166
  141.0103 237150.8 999
  152.0262 47608.6 200
  169.0051 136334.5 574
  170.0369 9857.3 41
//