ACCESSION: MSBNK-Waters-WA000912
RECORD_TITLE: N-Desmethylclozapine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: N-Desmethylclozapine
CH$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 75 V

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

PK$SPLASH: splash10-0006-0590000000-103e388d4a91370e923c
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  117 8 8
  126 8 8
  165 8 8
  181 43 43
  182 12 12
  191 12 12
  192 999 999
  193 133 133
  194 16 16
  200 20 20
  202 8 8
  203 12 12
  205 8 8
  206 8 8
  207 39 39
  208 133 133
  209 35 35
  215 8 8
  216 27 27
  217 8 8
  218 16 16
  219 8 8
  220 12 12
  226 35 35
  227 309 309
  228 63 63
  229 118 118
  230 31 31
  231 12 12
  232 8 8
  233 12 12
  234 12 12
  235 12 12
  240 12 12
  241 16 16
  242 20 20
  243 192 192
  244 82 82
  245 71 71
  246 31 31
  253 39 39
  254 20 20
  255 27 27
  256 82 82
  257 20 20
  258 24 24
  268 47 47
  270 286 286
  271 43 43
  272 102 102
  273 12 12
  282 8 8
  284 8 8
  296 51 51
  297 12 12
  298 27 27
  311 12 12
  313 31 31
  315 12 12
//