ACCESSION: MSBNK-UFZ-WANA220511C9CFPH
RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Clopidogrel
CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate
CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆ClNO₂S
CH$EXACT_MASS: 321.059027432
CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3
CH$LINK: CAS 94188-84-8
CH$LINK: CHEBI 103977
CH$LINK: PUBCHEM CID:2806
CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2704
CH$LINK: COMPTOX DTXSID70861221

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.810 min

MS$FOCUSED_ION: BASE_PEAK 322.0674
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11648419
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 3.11.2

PK$SPLASH: splash10-01q9-0930000000-6b59e1e13ed571e45d3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0264 C6H7S+ 1 111.0263 0.6
  123.0265 C7H7S+ 1 123.0263 1.46
  125.0153 C7H6Cl+ 1 125.0153 0.5
  125.0418 C7H9S+ 1 125.0419 -1.38
  138.0376 C7H8NS+ 1 138.0372 2.56
  139.0452 C7H9NS+ 1 139.045 1.55
  152.0262 C8H7ClN+ 2 152.0262 0.5
  154.042 C8H9ClN+ 2 154.0418 1.57
  155.0259 C8H8ClO+ 1 155.0258 0.21
  183.0209 C9H8ClO2+ 1 183.0207 1.09
  184.0524 C9H11ClNO+ 2 184.0524 0.23
  212.0473 C10H11ClNO2+ 1 212.0473 0.25
  262.0446 C14H13ClNS+ 1 262.0452 -2.03
  322.0662 C16H17ClNO2S+ 1 322.0663 -0.23
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  111.0264 19759.9 8
  123.0265 4541.3 2
  125.0153 61862.6 28
  125.0418 8477.6 3
  138.0376 4591 2
  139.0452 11392.1 5
  152.0262 492536.4 223
  154.042 35698.4 16
  155.0259 360378.4 163
  183.0209 524773.1 237
  184.0524 2204976.8 999
  212.0473 1568606.1 710
  262.0446 13100.7 5
  322.0662 31439.7 14
//