ACCESSION: MSBNK-CASMI_2016-SM853101
RECORD_TITLE: Clopidogrel; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8531
CH$NAME: Clopidogrel
CH$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$EXACT_MASS: 321.05903
CH$SMILES: COC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl
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$LINK: PUBCHEM
CID:2806
CH$LINK: INCHIKEY
GKTWGGQPFAXNFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2704
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.065 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 322.0661
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0230-0935000000-88f82034b7c68c075892
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.51
105.0334 C7H5O+ 1 105.0335 -0.6
111.0262 C6H7S+ 1 111.0263 -0.49
123.0262 C7H7S+ 1 123.0263 -1.08
125.0152 C7H6Cl+ 1 125.0153 -0.09
125.0416 C7H9S+ 1 125.0419 -2.63
138.0374 C7H8NS+ 1 138.0372 1.53
139.045 C7H9NS+ 1 139.045 -0.26
148.0519 C9H8O2+ 2 148.0519 0.11
152.0261 C8H7ClN+ 2 152.0262 -0.03
154.0418 C8H9ClN+ 2 154.0418 -0.28
155.0258 C8H8ClO+ 1 155.0258 -0.22
183.0208 C9H8ClO2+ 1 183.0207 0.31
184.0524 C9H11ClNO+ 2 184.0524 0.22
201.0312 C9H10ClO3+ 2 201.0313 -0.62
212.0473 C10H11ClNO2+ 1 212.0473 -0.09
262.0456 C14H13ClNS+ 1 262.0452 1.71
322.0664 C16H17ClNO2S+ 1 322.0663 0.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
91.0542 1224158.9 6
105.0334 742217 3
111.0262 1660067.8 8
123.0262 307239.8 1
125.0152 19793064 102
125.0416 1011235.9 5
138.0374 724965.8 3
139.045 922079.5 4
148.0519 566866.8 2
152.0261 59985092 310
154.0418 5549820.5 28
155.0258 70739920 366
183.0208 43090784 223
184.0524 130980240 679
201.0312 836406.1 4
212.0473 140817360 730
262.0456 958390.5 4
322.0664 192698160 999
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