ACCESSION: MSBNK-Waters-WA000895
RECORD_TITLE: Didesmethylcitalopram; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Didesmethylcitalopram
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₇FN₂O
CH$EXACT_MASS: 296.13249
CH$SMILES: NCCCC(O1)(c(c3)ccc(F)c3)c(c2)c(cc(C#N)c2)C1
CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1
CH$LINK: CAS 62498-69-5
CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-SFHVURJKSA-N
CH$LINK: COMPTOX DTXSID30168066

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 13.510 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 30 V

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

PK$SPLASH: splash10-0002-0190000000-25b76419bab85a0e4ace
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  100 20 20
  101 55 55
  109 125 125
  116 8 8
  150 31 31
  157 12 12
  158 8 8
  177 8 8
  262 372 372
  263 63 63
  279 67 67
  280 184 184
  281 24 24
  297 999 999
  298 172 172
  299 12 12
  338 39 39
  339 8 8
//