ACCESSION: MSBNK-Waters-WA000913
RECORD_TITLE: N-Desmethylclozapine; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-006x-0090000000-87da740d81a12395d0c4
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  115 8 8
  117 8 8
  125 8 8
  127 12 12
  128 8 8
  172 16 16
  175 12 12
  181 8 8
  184 12 12
  185 8 8
  192 298 298
  193 43 43
  200 8 8
  205 8 8
  207 16 16
  208 59 59
  209 12 12
  210 8 8
  215 8 8
  216 16 16
  217 8 8
  220 8 8
  221 12 12
  226 12 12
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  229 215 215
  230 27 27
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  232 8 8
  233 8 8
  234 8 8
  235 12 12
  240 8 8
  241 8 8
  242 12 12
  243 631 631
  244 494 494
  245 259 259
  246 161 161
  247 16 16
  253 168 168
  254 24 24
  255 74 74
  256 114 114
  257 16 16
  258 31 31
  259 8 8
  260 8 8
  265 8 8
  268 98 98
  269 20 20
  270 999 999
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  273 39 39
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  284 12 12
  286 8 8
  293 8 8
  296 161 161
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  298 63 63
  299 20 20
  311 47 47
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  313 282 282
  314 59 59
  315 98 98
  316 20 20
//