ACCESSION: MSBNK-Athens_Univ-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 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$SPLASH: splash10-052f-0900000000-f6d5d47b36fc79cde959
PK$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
//