ACCESSION: MSBNK-Waters-WA000916
RECORD_TITLE: N-Desmethylclozapine; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-03di-0009000000-616988b45d87a86300f6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  103 12 12
  114 8 8
  118 8 8
  126 8 8
  135 8 8
  151 8 8
  162 20 20
  183 8 8
  244 8 8
  245 35 35
  311 35 35
  312 204 204
  313 999 999
  314 223 223
  315 317 317
  316 43 43
  327 8 8
  329 12 12
  345 196 196
  346 31 31
  347 82 82
  348 8 8
//