ACCESSION: MSBNK-Eawag-EA285404
RECORD_TITLE: Clopidogrel carboxylic acid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0fxt-0900000000-ab8161f4c7a73cec2ee2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.77
  111.0263 C6H7S+ 1 111.0263 -0.43
  113.0153 C6H6Cl+ 1 113.0153 0.85
  125.0154 C7H6Cl+ 1 125.0153 1.09
  140.0264 C7H7ClN+ 1 140.0262 1.55
  140.053 C7H10NS+ 1 140.0528 0.88
  141.0102 C7H6ClO+ 1 141.0102 0.22
  152.0264 C8H7ClN+ 2 152.0262 1.36
  169.0053 C8H6ClO2+ 1 169.0051 1.1
  170.0369 C8H9ClNO+ 2 170.0367 0.95
  198.0317 C9H9ClNO2+ 1 198.0316 0.59
  262.0452 C14H13ClNS+ 1 262.0452 0.17
  308.05 C15H15ClNO2S+ 1 308.0507 -2.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0388 6181.8 7
  111.0263 18492.5 23
  113.0153 21839.3 27
  125.0154 321824.9 406
  140.0264 44572.9 56
  140.053 5954.3 7
  141.0102 163336 206
  152.0264 738220.7 932
  169.0053 630458.5 796
  170.0369 405363.4 512
  198.0317 790462.4 999
  262.0452 5555.9 7
  308.05 8447.7 10
//