ACCESSION: MSBNK-Waters-WA001437
RECORD_TITLE: Ketamine; LC-ESI-Q; MS; POS; 30 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 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-000i-0190000000-e851925c7af91893dacf
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  125 86 86
  127 27 27
  152 16 16
  154 8 8
  163 8 8
  179 114 114
  180 12 12
  181 35 35
  189 12 12
  202 8 8
  207 251 251
  208 16 16
  209 90 90
  210 8 8
  220 223 223
  221 20 20
  222 78 78
  223 8 8
  238 999 999
  239 110 110
  240 353 353
  241 35 35
//