ACCESSION: MSBNK-Waters-WA000990
RECORD_TITLE: N-Desmethylclomipramine; 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$NAME: N-Desmethylclomipramine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₁ClN₂
CH$EXACT_MASS: 300.13933
CH$SMILES: CNCCCN(c21)c(c3)c(ccc(Cl)3)CCc(cccc2)1
CH$IUPAC: InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3
CH$LINK: CAS 303-48-0
CH$LINK: INCHIKEY VPIXQGUBUKFLRF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70952663

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 14.750 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$SPLASH: splash10-004i-0290000000-8d6651f728897bbcfd6d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  103 8 8
  106 8 8
  117 16 16
  125 16 16
  130 27 27
  132 8 8
  144 12 12
  158 8 8
  177 8 8
  178 27 27
  179 35 35
  180 55 55
  181 12 12
  190 8 8
  191 47 47
  192 376 376
  193 94 94
  194 90 90
  195 31 31
  201 16 16
  204 24 24
  205 12 12
  206 180 180
  207 219 219
  208 47 47
  209 27 27
  210 8 8
  212 20 20
  214 55 55
  216 20 20
  218 20 20
  219 8 8
  220 161 161
  221 20 20
  223 8 8
  226 31 31
  227 999 999
  228 176 176
  229 357 357
  230 47 47
  231 8 8
  232 8 8
  233 16 16
  234 67 67
  235 24 24
  236 8 8
  240 20 20
  241 8 8
  242 208 208
  243 16 16
  244 71 71
  250 12 12
  254 31 31
  256 12 12
  301 27 27
  303 8 8
//