MassBank Record: KO009114



 Ketamine; LC-ESI-IT; MS2; m/z: 238; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009114
RECORD_TITLE: Ketamine; LC-ESI-IT; MS2; m/z: 238; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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$LINK: INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N
AC$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$ANNOTATION: m/z struct. num formula mass 220.1 1 1 C13H15ClN 220.0893 207.1 1 1 C12H12ClO 207.05767 179.1 1 1 C11H12Cl 179.06275 152.0 1 1 C8H7ClN 152.0267 PK$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 //