MassBank Record: MSBNK-Keio_Univ-KO009114
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
//