ACCESSION: MSBNK-Waters-WA001435
RECORD_TITLE: Ketamine; LC-ESI-Q; MS; POS; 60 V, 75 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 60 V, 75 V

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

PK$SPLASH: splash10-004i-0900000000-245b17fd0b0d31a7f3c8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  115 31 31
  116 27 27
  125 999 999
  126 27 27
  127 360 360
  128 67 67
  129 59 59
  130 47 47
  139 16 16
  141 27 27
  142 8 8
  143 31 31
  144 39 39
  145 8 8
  149 12 12
  151 35 35
  152 51 51
  153 47 47
  154 59 59
  155 12 12
  156 8 8
  157 12 12
  163 74 74
  165 78 78
  166 16 16
  167 16 16
  179 63 63
  180 8 8
  181 24 24
  189 16 16
  191 8 8
  207 20 20
  209 8 8
  220 39 39
  222 16 16
  238 27 27
  240 8 8
//