ACCESSION: MSBNK-Waters-WA000914
RECORD_TITLE: N-Desmethylclozapine; 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$NAME: N-Desmethylclozapine
CH$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 45 V

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

PK$SPLASH: splash10-03dl-0097000000-24e2dbb39100babd0f7d
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  113 8 8
  172 20 20
  192 12 12
  227 39 39
  228 8 8
  229 24 24
  231 8 8
  243 388 388
  244 447 447
  245 172 172
  246 145 145
  247 16 16
  253 121 121
  255 35 35
  256 12 12
  268 47 47
  269 16 16
  270 341 341
  271 51 51
  272 106 106
  273 20 20
  296 47 47
  297 16 16
  298 16 16
  299 16 16
  311 55 55
  312 12 12
  313 999 999
  314 145 145
  315 345 345
  316 47 47
  327 12 12
  329 12 12
//