ACCESSION: MSBNK-UFZ-WANA220513D9F1PH
RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-4b8c3dba1b488eecff6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0263 C6H7S+ 1 111.0263 0.4
  123.0263 C7H7S+ 1 123.0263 0.03
  125.0154 C7H6Cl+ 1 125.0153 0.86
  138.0374 C7H8NS+ 1 138.0372 1.46
  139.0451 C7H9NS+ 1 139.045 0.78
  152.0263 C8H7ClN+ 2 152.0262 1.2
  154.042 C8H9ClN+ 2 154.0418 1.17
  155.0259 C8H8ClO+ 1 155.0258 0.7
  183.021 C9H8ClO2+ 1 183.0207 1.34
  184.0525 C9H11ClNO+ 2 184.0524 0.56
  212.0474 C10H11ClNO2+ 1 212.0473 0.75
  213.0503 C11H14ClS+ 1 213.0499 1.73
  262.0453 C14H13ClNS+ 1 262.0452 0.3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  111.0263 36104.7 10
  123.0263 12527.7 3
  125.0154 363357 102
  138.0374 9431.5 2
  139.0451 19444 5
  152.0263 1804847.2 508
  154.042 131268.5 36
  155.0259 2154894 607
  183.021 1849438.4 521
  184.0525 3545147.2 999
  212.0474 894558.7 252
  213.0503 6834.1 1
  262.0453 22606.8 6
//