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MassBank Record: WA000893

Didesmethylcitalopram; LC-ESI-Q; MS; POS; 60 V, 75 V

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

ACCESSION: WA000893
RECORD_TITLE: Didesmethylcitalopram; LC-ESI-Q; MS; POS; 60 V, 75 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 60 V, 75 V

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

PK$SPLASH: splash10-0a4i-0960000000-f91e44945777a8ff341a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  109 999 999
  110 43 43
  116 98 98
  123 16 16
  129 8 8
  140 8 8
  142 8 8
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  150 149 149
  151 12 12
  154 12 12
  156 12 12
  157 90 90
  158 8 8
  166 59 59
  183 31 31
  207 8 8
  215 20 20
  220 8 8
  221 67 67
  222 35 35
  227 35 35
  228 8 8
  234 180 180
  235 59 59
  236 16 16
  238 20 20
  240 12 12
  241 12 12
  242 47 47
  243 8 8
  246 16 16
  247 129 129
  248 16 16
  250 20 20
  260 12 12
  261 8 8
  262 231 231
  263 31 31
  279 82 82
  280 16 16
  297 16 16
//

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