MassBank Record: AU108304

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Clopidol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU108304
RECORD_TITLE: Clopidol; LC-ESI-QTOF; MS2; CE: 40 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 40 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 191.9974 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: splash10-052f-0900000000-f6d5d47b36fc79cde959 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.9602 C4H3Cl2+ 1 120.9606 -3.24 121.0504 C7H7NO+ 1 121.0522 -14.92 122.0593 C7H8NO+ 1 122.06 -6.27 122.957 C4H3Cl[37]Cl+ 1 122.9582 -10.41 127.0167 C6H6ClN+ 1 127.0183 -12.87 128.0256 C6H7ClN+ 1 128.0262 -4.59 129.0101 C6H6ClO+ 1 129.0102 -0.86 129.0326 C6H8ClN+ 1 129.034 -10.59 138.0102 C7H5ClN+ 1 138.0105 -2.54 156.021 C7H7ClNO+ 1 156.0211 -0.41 157.0281 C7H8ClNO+ 1 157.0289 -4.96 158.0188 C7H7[37]ClNO+ 1 158.0187 1 159.0253 C7H8[37]ClNO+ 1 159.0265 -7.4 176.9731 C6H5Cl2NO+ 1 176.9743 -6.79 190.9899 C7H7Cl2NO+ 1 190.9899 0.09 191.9975 C7H8Cl2NO+ 1 191.9977 -1.46 192.9869 C7H7Cl[37]ClNO+ 1 192.9875 -3.19 193.995 C7H8Cl[37]ClNO+ 1 193.9953 -1.54 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 120.9602 1568 200 121.0504 472 60 122.0593 1020 130 122.957 1212 154 127.0167 368 47 128.0256 2752 351 129.0101 324 41 129.0326 828 105 138.0102 324 41 156.021 3956 505 157.0281 6252 799 158.0188 808 103 159.0253 968 123 176.9731 324 41 190.9899 2408 307 191.9975 7816 999 192.9869 1488 190 193.995 4288 548 //