MassBank Record: AU118301

Home Search Record Index Data Privacy Imprint


Clopidol; LC-ESI-QTOF; MS2; CE: Ramp 17.7-26.6 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU118301
RECORD_TITLE: Clopidol; LC-ESI-QTOF; MS2; CE: Ramp 17.7-26.6 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1183

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$EXACT_MASS: 190.9905 CH$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$LINK: PUBCHEM CID:18087 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.7-26.6 eV AC$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 4.3 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$FOCUSED_ION: BASE_PEAK 79.0214 MS$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 1.8.1
PK$SPLASH: splash10-0006-0900000000-6ca6dff5b68983353973 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0229 C4H3+ 1 51.0229 -0.32 58.0286 C2H4NO+ 1 58.0287 -3.28 65.0382 C5H5+ 1 65.0386 -6.25 76.0391 C2H6NO2+ 1 76.0393 -3.35 87 C4H4Cl+ 1 86.9996 4.78 92.0493 C6H6N+ 1 92.0495 -1.91 93.0578 C6H7N+ 1 93.0573 5.15 101.0168 C5H6Cl+ 1 101.0153 15.5 102.0197 C5H7Cl+ 1 102.0231 -32.83 103.0136 C5HN3+ 1 103.0165 -28.43 120.9616 C4H3Cl2+ 1 120.9606 7.84 128.027 C6H7ClN+ 1 128.0262 6.61 129.0344 C6H8ClN+ 1 129.034 3.19 145.0156 C5H6ClN2O+ 1 145.0163 -4.67 145.0257 C6H8ClNO+ 1 145.0289 -21.81 156.0214 C7H7ClNO+ 1 156.0211 1.87 157.0292 C7H8ClNO+ 1 157.0289 1.96 174.024 C6H7ClN2O2+ 1 174.0191 28.35 190.9811 C6H5Cl2N2O+ 1 190.9773 19.82 190.9935 C7H7Cl2NO+ 1 190.9899 18.74 192.0003 C7H8Cl2NO+ 1 191.9977 13.41 193.9971 C6H8Cl2N2O+ 2 194.0008 -19.38 195.0006 C5H7Cl2N3O+ 1 194.9961 23.29 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 51.0229 2468 9 58.0286 8696 34 65.0382 2988 11 76.0391 1928 7 87 18488 72 92.0493 1300 5 93.0578 1544 6 101.0168 23224 91 102.0197 7364 28 103.0136 4464 17 120.9616 1692 6 128.027 3768 14 129.0344 1304 5 145.0156 2936 11 145.0257 3272 12 156.0214 4084 16 157.0292 4924 19 174.024 4600 18 190.9811 1428 5 190.9935 2332 9 192.0003 254432 999 193.9971 110984 435 195.0006 4104 16 //