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
//