ACCESSION: MSBNK-Eawag-EA285405
RECORD_TITLE: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0gdl-0900000000-7ce4ba0ef4dd4da47a4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.82
  105.0452 C6H5N2+ 1 105.0447 4.05
  111.0263 C6H7S+ 1 111.0263 -0.07
  113.0154 C6H6Cl+ 1 113.0153 0.94
  125.0155 C7H6Cl+ 1 125.0153 1.65
  140.0263 C7H7ClN+ 2 140.0262 1.05
  141.0104 C7H6ClO+ 1 141.0102 1.5
  152.0264 C8H7ClN+ 2 152.0262 1.69
  169.0054 C8H6ClO2+ 1 169.0051 1.81
  170.0369 C8H9ClNO+ 2 170.0367 0.89
  198.032 C9H9ClNO2+ 1 198.0316 1.91
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0386 26075.2 31
  105.0452 5603.7 6
  111.0263 15461.4 18
  113.0154 107510.7 131
  125.0155 414813.4 506
  140.0263 94826.4 115
  141.0104 471977.3 576
  152.0264 438012.4 534
  169.0054 817959.6 999
  170.0369 164499.9 200
  198.032 81033.9 98
//