ACCESSION: MSBNK-Keio_Univ-KO009116
RECORD_TITLE: Ketamine; LC-ESI-IT; MS3; m/z: 238/179; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009114

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.40

MS$FOCUSED_ION: PRECURSOR_M/Z 238/179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004i-0900000000-5b34551c0f97e0bdfb0b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  67.2 2.97 58
  125.0 9.02 177
  150.8 1.59 31
  179.1 50.87 999
  180.1 21.72 427
  213.2 2.68 53
//