ACCESSION: MSBNK-Waters-WA001134
RECORD_TITLE: Clozapine; 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$NAME: Clozapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₉ClN₄
CH$EXACT_MASS: 326.12982
CH$SMILES: CN(C4)CCN(C4)C(=N1)c(c3)c(ccc3)Nc(c2)c(cc(Cl)c2)1
CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
CH$LINK: CAS 5786-21-0
CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022855

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 13.800 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$SPLASH: splash10-0006-0960000000-56710496625a6a3d0334
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  101 8 8
  114 20 20
  117 8 8
  124 8 8
  133 16 16
  141 12 12
  154 12 12
  164 24 24
  165 24 24
  166 12 12
  167 8 8
  168 8 8
  177 8 8
  179 8 8
  181 47 47
  182 8 8
  183 8 8
  191 27 27
  192 999 999
  193 133 133
  194 24 24
  200 20 20
  201 8 8
  203 8 8
  205 12 12
  206 27 27
  207 59 59
  208 47 47
  209 16 16
  215 20 20
  216 12 12
  217 8 8
  218 24 24
  219 16 16
  220 24 24
  226 55 55
  227 90 90
  228 51 51
  229 43 43
  230 12 12
  231 8 8
  232 12 12
  233 12 12
  234 16 16
  235 8 8
  239 8 8
  240 16 16
  241 20 20
  242 12 12
  243 20 20
  244 8 8
  245 8 8
  246 8 8
  253 31 31
  254 20 20
  255 20 20
  256 16 16
  268 12 12
  270 90 90
  271 12 12
  272 31 31
  280 8 8
  296 24 24
  298 12 12
//