ACCESSION: MSBNK-Athens_Univ-AU108305
RECORD_TITLE: Clopidol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 water:methanol 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$SPLASH: splash10-0a6u-0900000000-033e587773ccea5dbeb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.9598 C4H3Cl2+ 1 120.9606 -6.51
  122.0591 C7H8NO+ 1 122.06 -7.59
  128.0256 C6H7ClN+ 1 128.0262 -4.23
  138.0116 C7H5ClN+ 1 138.0105 7.73
  156.0204 C7H7ClNO+ 1 156.0211 -4.25
  157.0291 C7H8ClNO+ 1 157.0289 1.2
  190.9897 C7H7Cl2NO+ 1 190.9899 -0.94
  191.9998 C7H8Cl2NO+ 1 191.9977 10.76
  193.992 C7H8Cl2O2+ 2 193.9896 12.46
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  120.9598 856 426
  122.0591 340 169
  128.0256 1888 941
  138.0116 360 179
  156.0204 2004 999
  157.0291 1100 548
  190.9897 760 378
  191.9998 492 245
  193.992 392 195
//