ACCESSION: MSBNK-BAFG-CSL2311095910
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Didesmethyl-citalopram
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₈H₁₇FN₂O
CH$EXACT_MASS: 296.1325
CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F
CH$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
CH$LINK: CAS 62498-69-5
CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.575 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 297.1398
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-0590000000-0742e7db12f9606ded00
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  83.0317 14.4 39
  89.0409 8.5 23
  109.0449 359.7 999
  116.0499 76.3 211
  140.0491 11.4 31
  142.0594 6.6 18
  154.0644 5.1 14
  156.0809 5.2 14
  166.0654 30.4 84
  183.0907 11.3 31
  202.0744 5.2 14
  207.0606 6.7 18
  208.0577 6.2 17
  214.0683 6 16
  215.087 24.5 68
  218.0616 4.4 12
  220.0689 23.7 65
  221.0643 52.8 146
  222.0714 21.4 59
  226.0675 4.5 12
  227.0738 72.2 200
  233.0756 19 52
  234.0719 142.5 395
  235.0888 20.9 58
  236.0863 4.4 12
  238.0663 5.8 16
  240.082 24.3 67
  241.0899 18.5 51
  242.0968 18.9 52
  244.0693 5.9 16
  245.0703 12 33
  246.0733 60 166
  247.0799 118.9 330
  250.1018 7.5 20
  259.0816 4.6 12
  260.088 14.3 39
  261.0961 24.2 67
  262.1039 70 194
  279.13 9.8 27
//