MassBank Record: MSBNK-Keio_Univ-KO003272
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
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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
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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
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256.200 84158.5 1
//