ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//