ACCESSION: MSBNK-BAFG-CSL2311095914
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$SPLASH: splash10-0a4i-0590000000-b43ff13fd2167d57f2b2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  83.0317 19.2 58
  89.0402 11.5 35
  109.0449 326.5 999
  116.0494 65.6 200
  133.045 3.7 11
  139.0541 4 12
  140.0494 13.2 40
  142.0616 4.7 14
  154.0642 3.5 10
  156.0814 6.3 19
  166.0651 27.3 83
  183.0909 11.2 34
  190.0651 4.1 12
  202.0786 4.7 14
  207.0601 9.1 27
  208.0567 12.4 37
  214.067 8.9 27
  215.0854 17.2 52
  218.0594 3.9 11
  219.0623 5 15
  220.0683 22.1 67
  221.0642 49.2 150
  222.0719 13.6 41
  226.0653 7.5 22
  227.0734 55.8 170
  232.0567 5.3 16
  233.0732 17.9 54
  234.0724 107.3 328
  235.0883 18.6 56
  236.0868 4.1 12
  238.0673 5.2 15
  240.0813 21.1 64
  241.0899 13.8 42
  242.0964 19.2 58
  244.0685 5 15
  245.0674 16.8 51
  246.0719 57 174
  247.0799 86.4 264
  250.1014 6.5 19
  258.0699 3.6 11
  259.0805 3.9 11
  260.087 14.2 43
  261.0956 14.1 43
  262.1033 90.4 276
  279.1298 35 107
  280.1139 4.3 13
  297.142 4.6 14
//