ACCESSION: MSBNK-Waters-WA001436
RECORD_TITLE: Ketamine; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-004i-0940000000-9ad64ef27a0f3f9090c9
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  125 999 999
  126 27 27
  127 345 345
  128 24 24
  129 8 8
  139 16 16
  141 27 27
  143 27 27
  144 24 24
  149 8 8
  151 24 24
  152 82 82
  153 35 35
  154 63 63
  155 8 8
  156 8 8
  157 8 8
  163 114 114
  165 94 94
  166 16 16
  167 20 20
  179 411 411
  180 39 39
  181 141 141
  182 16 16
  184 8 8
  185 16 16
  189 67 67
  191 35 35
  192 12 12
  202 8 8
  207 278 278
  208 24 24
  209 98 98
  210 8 8
  220 368 368
  221 39 39
  222 129 129
  223 12 12
  238 223 223
  239 20 20
  240 74 74
  241 8 8
//