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MassBank Record: WA000894

Didesmethylcitalopram; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA000894
RECORD_TITLE: Didesmethylcitalopram; 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$NAME: Didesmethylcitalopram
CH$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 45 V

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

PK$SPLASH: splash10-0bt9-0890000000-43ed07e52921ffa8a0fd
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  100 8 8
  109 999 999
  110 39 39
  116 94 94
  123 16 16
  144 8 8
  150 180 180
  151 12 12
  156 16 16
  157 94 94
  158 12 12
  166 35 35
  183 16 16
  184 8 8
  221 27 27
  222 8 8
  234 90 90
  235 35 35
  236 12 12
  238 16 16
  242 24 24
  247 31 31
  250 12 12
  262 690 690
  263 102 102
  264 8 8
  279 270 270
  280 98 98
  281 12 12
  297 149 149
  298 24 24
  338 8 8
//

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