ACCESSION: MSBNK-Athens_Univ-AU158601
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1586

CH$NAME: Ketamine
CH$NAME: 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆ClNO
CH$EXACT_MASS: 237.0920418
CH$SMILES: CNC1(CCCCC1=O)C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
CH$LINK: CAS 6740-88-1
CH$LINK: CHEBI 6121
CH$LINK: KEGG D08098
CH$LINK: PUBCHEM CID:3821
CH$LINK: INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3689
CH$LINK: COMPTOX DTXSID8023187

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.480 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 238.0993
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0090000000-6061a6c3274ab20b46bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0145 C7H6Cl+ 1 125.0153 -5.65
  127.0113 C7H6[37]Cl+ 1 127.0129 -12.26
  179.0613 C11H12Cl+ 1 179.0622 -4.85
  181.0583 C11H12[37]Cl+ 1 181.0598 -8.56
  207.0567 C12H12ClO+ 1 207.0571 -2.15
  208.0598 C11[13]CH12ClO+ 1 208.061 -5.66
  209.0535 C12H12[37]ClO+ 1 209.0547 -5.91
  220.0882 C13H15ClN+ 1 220.0888 -2.43
  221.0912 C12[13]CH15ClN+ 1 221.0927 -6.61
  222.0851 C13H15[37]ClN+ 1 222.0864 -5.85
  238.0996 C13H17ClNO+ 1 238.0993 1.32
  239.1023 C12[13]CH17ClNO+ 1 239.1032 -3.71
  240.0963 C13H17[37]ClNO+ 1 240.0969 -2.58
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  125.0145 54164 21
  127.0113 15332 6
  179.0613 105832 42
  181.0583 26612 10
  207.0567 319056 126
  208.0598 31540 12
  209.0535 82324 32
  220.0882 166964 66
  221.0912 20892 8
  222.0851 42784 17
  238.0996 2511456 999
  239.1023 405984 161
  240.0963 1073256 426
//