ACCESSION: MSBNK-Waters-WA000911
RECORD_TITLE: N-Desmethylclozapine; 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$NAME: N-Desmethylclozapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₇ClN₄
CH$EXACT_MASS: 312.11417
CH$SMILES: Clc(c4)cc(N=1)c(c4)Nc(c3)c(ccc3)C1N(C2)CCNC2
CH$IUPAC: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
CH$LINK: CAS 6104-71-8
CH$LINK: INCHIKEY JNNOSTQEZICQQP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0042616

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 13.300 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$SPLASH: splash10-0006-0940000000-181f9099d2cf218c8ed9
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  114 20 20
  116 8 8
  124 8 8
  127 8 8
  130 8 8
  141 16 16
  154 12 12
  164 27 27
  165 31 31
  166 8 8
  168 8 8
  179 8 8
  181 55 55
  182 12 12
  183 8 8
  191 31 31
  192 999 999
  193 137 137
  194 20 20
  200 20 20
  202 12 12
  203 8 8
  205 8 8
  206 16 16
  207 59 59
  208 55 55
  209 20 20
  215 12 12
  216 12 12
  217 8 8
  218 8 8
  219 8 8
  220 12 12
  221 8 8
  226 59 59
  227 63 63
  228 35 35
  229 31 31
  230 8 8
  232 12 12
  233 12 12
  234 8 8
  240 12 12
  241 12 12
  242 16 16
  243 27 27
  244 12 12
  245 8 8
  253 8 8
  254 12 12
  255 12 12
  256 24 24
  258 8 8
  268 16 16
  270 31 31
  272 12 12
  313 12 12
//