MassBank Record: AU108303

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Clopidol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU108303
RECORD_TITLE: Clopidol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1083

CH$NAME: Clopidol CH$NAME: 3,5-dichloro-2,6-dimethyl-1H-pyridin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7Cl2NO CH$EXACT_MASS: 190.9904692 CH$SMILES: Cc1c(c(c(c(n1)C)Cl)O)Cl CH$IUPAC: InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11) CH$LINK: CAS 2971-90-6 CH$LINK: KEGG D03559 CH$LINK: PUBCHEM CID:18087 CH$LINK: INCHIKEY ZDPIZLCVJAAHHR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 17084 CH$LINK: COMPTOX DTXSID8041793
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 191.9973 MS$FOCUSED_ION: PRECURSOR_M/Z 191.9977 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0006-0900000000-cd8cbf777bbe4ddd0ac8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.044 C7H6NO+ 1 120.0444 -3.03 120.9603 C4H3Cl2+ 1 120.9606 -2.49 122.0599 C7H8NO+ 1 122.06 -1.33 122.9566 C4H3Cl[37]Cl+ 1 122.9582 -13.04 128.0257 C6H7ClN+ 1 128.0262 -3.17 129.0327 C6H8ClN+ 1 129.034 -9.71 130.0224 C6H7[37]ClN+ 1 130.0238 -10.21 156.0201 C7H7ClNO+ 1 156.0211 -5.95 157.0282 C7H8ClNO+ 1 157.0289 -4.51 158.0176 C7H7[37]ClNO+ 1 158.0187 -6.94 159.0247 C7H8[37]ClNO+ 1 159.0265 -11.53 190.9897 C7H7Cl2NO+ 1 190.9899 -1.4 191.9973 C7H8Cl2NO+ 1 191.9977 -2.07 192.9885 C7H7Cl[37]ClNO+ 1 192.9875 5.14 193.0003 C6[13]CH8Cl2NO+ 1 193.0016 -6.88 193.9944 C7H8Cl[37]ClNO+ 1 193.9953 -4.61 194.9989 C5H7Cl2N3O+ 1 194.9961 14.7 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 120.044 668 5 120.9603 1856 16 122.0599 812 7 122.9566 748 6 128.0257 4604 40 129.0327 1200 10 130.0224 852 7 156.0201 5172 45 157.0282 7112 62 158.0176 912 8 159.0247 1220 10 190.9897 2956 26 191.9973 113496 999 192.9885 1348 11 193.0003 4788 42 193.9944 48176 424 194.9989 1192 10 //