ACCESSION: MSBNK-Eawag-EA285410
RECORD_TITLE: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0fxt-0900000000-313f6ac4490031869f30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0262 C6H7S+ 1 111.0263 -0.61
  113.0155 C6H6Cl+ 1 113.0153 1.82
  125.0153 C7H6Cl+ 1 125.0153 0.77
  140.0263 C7H7ClN+ 2 140.0262 1.12
  140.0527 C7H10NS+ 1 140.0528 -1.05
  141.0103 C7H6ClO+ 1 141.0102 0.79
  152.0263 C8H7ClN+ 2 152.0262 0.9
  169.0052 C8H6ClO2+ 1 169.0051 0.75
  170.0368 C8H9ClNO+ 2 170.0367 0.6
  198.0317 C9H9ClNO2+ 1 198.0316 0.44
  262.0461 C14H13ClNS+ 1 262.0452 3.46
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  111.0262 6484.7 18
  113.0155 6543.5 19
  125.0153 142433.9 415
  140.0263 20974.2 61
  140.0527 3113.7 9
  141.0103 68807.3 200
  152.0263 307241.5 895
  169.0052 266134.3 775
  170.0368 174685.9 509
  198.0317 342710.7 999
  262.0461 2290.8 6
//