ACCESSION: MSBNK-Keio_Univ-KO009114
RECORD_TITLE: Ketamine; LC-ESI-IT; MS2; m/z: 238; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID K005

CH$NAME: Ketamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆ClNO
CH$EXACT_MASS: 237.09204
CH$SMILES: CNC(C2)(C(=O)CCC2)c(c1)c(Cl)ccc1
CH$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: KEGG C07525
CH$LINK: NIKKAJI J244.885H
CH$LINK: PUBCHEM SID:9728
CH$LINK: INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8023187

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 238
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0190000000-686c139c454aea662d84
PK$ANNOTATION: m/z struct. num formula mass
  152.0 1 1 C8H7ClN 152.0267
  179.1 1 1 C11H12Cl 179.06275
  207.1 1 1 C12H12ClO 207.05767
  220.1 1 1 C13H15ClN 220.0893
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.2 3605.34 1
  95.1 711.41 1
  96.0 2344.47 1
  99.0 574.38 1
  113.0 1384.72 1
  122.0 191.87 1
  125.0 227802.90 56
  126.1 924.49 1
  128.1 602.17 1
  129.0 674.31 1
  130.1 287.32 1
  133.0 224.98 1
  139.0 2038.99 1
  141.0 2920.43 1
  143.1 1693.88 1
  144.2 588.14 1
  145.1 2038.61 1
  148.9 2864.47 1
  151.0 2130.42 1
  152.0 119972.34 30
  153.0 7312.54 2
  154.0 2285.75 1
  156.1 2280.63 1
  157.1 208.99 1
  163.0 57927.36 14
  165.0 9340.18 2
  177.1 1176.29 1
  179.1 345740.46 85
  184.1 5868.97 1
  185.1 17696.46 4
  187.0 368.79 1
  189.0 41693.46 10
  189.7 139.94 1
  191.0 20687.18 5
  192.0 6905.77 2
  196.0 875.39 1
  202.2 3551.01 1
  202.9 257.42 1
  205.2 1801.16 1
  206.3 4716.93 1
  207.1 896714.70 221
  213.4 215.84 1
  219.2 230.90 1
  220.1 4044669.63 999
  220.8 3160.71 1
  238.1 7278.24 2
//