ACCESSION: MSBNK-UFZ-WANA2205237762PH
RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-495064ddf406e0ddab73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.61
  91.0542 C7H7+ 1 91.0542 0.02
  92.062 C7H8+ 1 92.0621 -0.66
  105.0335 C7H5O+ 2 105.0335 0.15
  109.0649 C7H9O+ 2 109.0648 0.97
  111.0262 C6H7S+ 1 111.0263 -0.98
  117.0574 C8H7N+ 1 117.0573 0.8
  125.0153 C7H6Cl+ 1 125.0153 0.15
  127.0309 C7H8Cl+ 1 127.0309 -0.04
  133.0285 C8H5O2+ 2 133.0284 0.4
  138.0371 C7H8NS+ 1 138.0372 -0.61
  138.9943 C7H4ClO+ 1 138.9945 -1.51
  140.0027 C7H5ClO+ 1 140.0023 2.2
  148.0519 C9H8O2+ 2 148.0519 0.2
  152.0263 C8H7ClN+ 2 152.0262 0.82
  154.042 C8H9ClN+ 2 154.0418 1.38
  155.0258 C8H8ClO+ 1 155.0258 -0.08
  167.9975 C8H5ClO2+ 1 167.9973 1.62
  183.0207 C9H8ClO2+ 1 183.0207 0.02
  184.0523 C9H11ClNO+ 2 184.0524 -0.34
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0385 111185.9 15
  91.0542 487338.8 69
  92.062 11223.2 1
  105.0335 423369.6 60
  109.0649 31874.1 4
  111.0262 28503.2 4
  117.0574 26983.4 3
  125.0153 1924188.6 274
  127.0309 39657.7 5
  133.0285 40475.4 5
  138.0371 15093 2
  138.9943 30170 4
  140.0027 25155.4 3
  148.0519 142498.8 20
  152.0263 801503.8 114
  154.042 135490.1 19
  155.0258 7003824.5 999
  167.9975 15178.7 2
  183.0207 476071 67
  184.0523 158268.2 22
//