MassBank Record: MSBNK-Waters-WA001434
ACCESSION: MSBNK-Waters-WA001434
RECORD_TITLE: Ketamine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
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/t13-/m1/s1
CH$LINK: CAS
6740-88-1
CH$LINK: INCHIKEY
YQEZLKZALYSWHR-CYBMUJFWSA-N
CH$LINK: COMPTOX
DTXSID2048747
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 11.370 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0900000000-cbc9141d6f7050520a45
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
101 145 145
102 118 118
103 27 27
111 31 31
113 20 20
115 525 525
116 219 219
117 24 24
118 16 16
119 8 8
125 999 999
126 39 39
127 439 439
128 384 384
129 235 235
130 71 71
131 16 16
137 20 20
139 24 24
141 71 71
142 24 24
143 16 16
144 24 24
145 24 24
149 24 24
151 24 24
152 98 98
153 78 78
154 35 35
155 27 27
156 12 12
157 16 16
162 8 8
163 16 16
165 55 55
166 12 12
167 20 20
168 12 12
179 8 8
220 8 8
238 31 31
240 12 12
//