ACCESSION: MSBNK-Waters-WA000988
RECORD_TITLE: N-Desmethylclomipramine; 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$NAME: N-Desmethylclomipramine
CH$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 60 V

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

PK$SPLASH: splash10-0006-0090000000-72e021c3f8d615d223b7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  113 27 27
  132 8 8
  192 12 12
  194 8 8
  195 39 39
  206 16 16
  207 78 78
  208 8 8
  209 8 8
  211 8 8
  214 8 8
  220 168 168
  221 20 20
  222 8 8
  224 16 16
  227 306 306
  228 27 27
  229 157 157
  230 59 59
  231 24 24
  232 16 16
  234 39 39
  235 215 215
  236 27 27
  240 8 8
  242 999 999
  243 102 102
  244 364 364
  245 43 43
  250 8 8
  251 12 12
  252 8 8
  253 12 12
  254 8 8
  256 27 27
  258 12 12
  263 16 16
  265 8 8
  270 149 149
  271 16 16
  272 51 51
  273 8 8
  283 8 8
  301 141 141
  302 20 20
  303 47 47
  324 12 12
  352 8 8
//