ACCESSION: MSBNK-Keio_Univ-KO003272
RECORD_TITLE: Ketamine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 238
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0090000000-85385cf96aa2ac05921a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  67.300 29703.0 1
  86.800 99010.0 1
  91.300 371287.5 1
  98.800 44554.5 1
  104.000 698020.5 1
  106.400 44554.5 1
  109.300 44554.5 1
  116.900 59406.0 1
  123.400 29703.0 1
  124.800 2495052.0 2
  126.400 39604.0 1
  128.000 59406.0 1
  130.400 24752.5 1
  134.700 19802.0 1
  135.900 14851.5 1
  140.900 49505.0 1
  142.400 94059.5 1
  144.300 59406.0 1
  145.500 24752.5 1
  147.300 24752.5 1
  148.200 113861.5 1
  151.400 79208.0 1
  152.200 727723.5 1
  153.700 69307.0 1
  161.300 54455.5 1
  163.300 688119.5 1
  165.100 306931.0 1
  169.100 24752.5 1
  170.000 39604.0 1
  172.200 29703.0 1
  174.100 64356.5 1
  175.000 34653.5 1
  176.700 24752.5 1
  179.200 4415846.0 3
  180.000 19802.0 1
  187.900 44554.5 1
  189.200 420792.5 1
  191.500 69307.0 1
  192.300 79208.0 1
  193.700 44554.5 1
  202.000 39604.0 1
  203.100 509901.5 1
  206.200 1138615.0 1
  207.200 22856458.5 14
  208.800 84158.5 1
  220.100 22064378.5 14
  221.300 8876246.5 5
  238.100 1624991724.0 999
  239.000 178218.0 1
  247.300 232673.5 1
  256.200 84158.5 1
//