ACCESSION: MSBNK-BAFG-CSL2311095915
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4j-0590000000-d77c5b2682b9bd35dedc
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  83.0317 40.1 105
  89.0405 21.7 56
  109.0449 381.3 999
  115.0541 7.3 19
  116.0494 69.9 183
  127.0546 5.4 14
  128.0573 3.9 10
  129.0695 4.3 11
  133.0436 6.9 18
  139.0533 7.1 18
  140.0494 26.9 70
  142.0586 7.4 19
  146.0515 4 10
  154.0661 4.1 10
  166.0652 24.8 64
  183.0591 4.6 12
  183.0931 5.8 15
  190.0656 8.5 22
  195.0602 7.7 20
  202.0746 7.9 20
  203.0756 3.8 9
  207.0604 21 55
  208.0569 25.1 65
  214.0666 20.1 52
  215.0852 22.9 59
  218.0569 6.3 16
  219.0606 10.6 27
  220.0674 42.3 110
  221.0643 68.2 178
  222.073 12 31
  226.0674 12.8 33
  227.0733 99.6 260
  228.0808 5.6 14
  232.0549 12.4 32
  233.0761 33.2 86
  234.0724 87.9 230
  235.0792 11.7 30
  240.0808 41.5 108
  241.0878 16.3 42
  242.0961 5.1 13
  244.0694 11.6 30
  245.0648 30.1 78
  246.0723 131 343
  247.0795 88.3 231
  258.0728 6.9 18
  259.0809 7.2 18
  260.0878 16.1 42
  261.0973 15.6 40
  262.1029 12.5 32
//