ACCESSION: MSBNK-UFZ-WANA220525AF82PH
RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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: Plavix
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 10.875 min

MS$FOCUSED_ION: BASE_PEAK 322.0673
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37255120
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$SPLASH: splash10-0a4i-1900000000-df8d00cbe7625dbfcd9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.51
  91.0542 C7H7+ 1 91.0542 0.19
  92.0621 C7H8+ 1 92.0621 0.92
  105.0335 C7H5O+ 2 105.0335 0.44
  109.0649 C7H9O+ 2 109.0648 1.11
  111.0263 C6H7S+ 1 111.0263 -0.3
  117.0574 C8H7N+ 1 117.0573 0.87
  125.0153 C7H6Cl+ 1 125.0153 0.27
  127.0311 C7H8Cl+ 1 127.0309 1.41
  133.0285 C8H5O2+ 2 133.0284 0.4
  138.0371 C7H8NS+ 1 138.0372 -1.05
  138.9945 C7H4ClO+ 1 138.9945 0.02
  140.0024 C7H5ClO+ 1 140.0023 0.56
  148.0519 C9H8O2+ 2 148.0519 0.31
  152.0263 C8H7ClN+ 2 152.0262 0.82
  154.042 C8H9ClN+ 2 154.0418 1.48
  155.0259 C8H8ClO+ 1 155.0258 0.22
  167.9974 C8H5ClO2+ 1 167.9973 0.89
  183.0208 C9H8ClO2+ 1 183.0207 0.1
  184.0526 C9H11ClNO+ 2 184.0524 1.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0385 218047 48
  91.0542 763668.8 169
  92.0621 21761.2 4
  105.0335 676761.2 150
  109.0649 34467.4 7
  111.0263 23097.4 5
  117.0574 28843.7 6
  125.0153 1826474.6 406
  127.0311 44165.6 9
  133.0285 74925.6 16
  138.0371 9047.9 2
  138.9945 86842.2 19
  140.0024 44989.2 10
  148.0519 117668.7 26
  152.0263 254949.4 56
  154.042 63734.4 14
  155.0259 4492141 999
  167.9974 16985.3 3
  183.0208 105659.8 23
  184.0526 21058 4
//