ACCESSION: MSBNK-BAFG-CSL2311107388
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: Citalopram
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₁FN₂O
CH$EXACT_MASS: 324.1638
CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
CH$LINK: CAS 59729-33-8
CH$LINK: INCHIKEY WSEQXVZVJXJVFP-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 7.757 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$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$SPLASH: splash10-0a4i-0690000000-1f8368b6da7cc72247a2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.071 27.9 45
  83.0322 22.4 36
  84.083 6.9 11
  89.0402 10.6 17
  109.0463 614.5 999
  116.0505 105.6 171
  121.0451 6.3 10
  123.0245 9 14
  129.0706 11.7 19
  130.0665 6.1 9
  140.0501 23.5 38
  144.0448 8.5 13
  154.0657 8.3 13
  156.0813 20.9 33
  166.0658 71.8 116
  190.0655 9.9 16
  202.0738 7.7 12
  207.0608 10 16
  208.0574 14.3 23
  214.0666 10.3 16
  215.0863 29 47
  218.0609 14.3 23
  220.068 32 52
  221.0645 78.9 128
  222.0722 34.9 56
  226.0679 7.3 11
  227.0735 75.5 122
  232.0566 7.6 12
  233.0763 23.3 37
  234.0724 201.2 327
  235.0875 150.5 244
  236.0877 11.8 19
  238.0668 22.8 37
  240.0818 23.2 37
  241.0891 16.9 27
  242.0972 39.4 64
  244.0673 7.1 11
  245.0688 17.1 27
  246.0733 71.1 115
  247.0801 144.9 235
  250.1026 22.7 36
  260.0879 20.7 33
  261.0945 21.6 35
  262.1037 164.8 267
  280.1125 12.2 19
  307.1617 27.8 45
  325.172 104.5 169
//