ACCESSION: MSBNK-Waters-WA000987
RECORD_TITLE: N-Desmethylclomipramine; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0udi-0098000000-f52d9929db50d463ff58
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  113 43 43
  220 27 27
  221 8 8
  224 12 12
  227 12 12
  229 12 12
  230 24 24
  232 8 8
  234 8 8
  235 98 98
  236 12 12
  242 525 525
  243 59 59
  244 176 176
  245 20 20
  252 8 8
  256 20 20
  258 16 16
  263 20 20
  270 431 431
  271 47 47
  272 157 157
  273 20 20
  283 12 12
  293 8 8
  301 999 999
  302 157 157
  303 357 357
  304 51 51
  306 16 16
  324 43 43
  325 8 8
  352 43 43
  353 8 8
//