ACCESSION: MSBNK-Waters-WA000978
RECORD_TITLE: Desmethylcitalopram; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0a4i-0950000000-cd4504c68ec09162bcce
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  109 999 999
  110 39 39
  116 102 102
  121 8 8
  123 16 16
  129 8 8
  140 8 8
  144 8 8
  150 78 78
  154 16 16
  156 24 24
  157 51 51
  166 59 59
  184 8 8
  215 12 12
  218 8 8
  221 55 55
  222 35 35
  227 24 24
  234 141 141
  235 47 47
  236 24 24
  238 24 24
  242 39 39
  246 8 8
  247 94 94
  248 16 16
  250 24 24
  260 8 8
  262 223 223
  263 35 35
  293 67 67
  294 12 12
  311 43 43
  312 8 8
//