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MassBank Record: WA000977

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

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

ACCESSION: WA000977
RECORD_TITLE: Desmethylcitalopram; 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$NAME: Desmethylcitalopram
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H19FN2O
CH$EXACT_MASS: 310.14814
CH$SMILES: CNCCCC(O1)(c(c3)ccc(F)c3)c(c2)c(cc(C#N)c2)C1
CH$IUPAC: InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/t19-/m0/s1
CH$LINK: CAS 144010-85-5
CH$LINK: INCHIKEY PTJADDMMFYXMMG-IBGZPJMESA-N

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 13.450 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$SPLASH: splash10-08fr-0985000000-126940a44ade48cc164e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  109 999 999
  110 35 35
  116 102 102
  123 16 16
  144 8 8
  150 94 94
  151 8 8
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  157 51 51
  166 43 43
  184 12 12
  221 20 20
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  224 8 8
  234 78 78
  235 27 27
  236 16 16
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  242 16 16
  247 24 24
  250 20 20
  262 654 654
  263 106 106
  264 8 8
  280 55 55
  293 223 223
  294 39 39
  311 701 701
  312 125 125
  313 12 12
  352 8 8
//

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