ACCESSION: MSBNK-BAFG-CSL2311107394
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 7.757 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$SPLASH: splash10-0a4j-0590000000-2e601a60788c93e86b12
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  58.0709 25.8 50
  83.0322 39.9 78
  84.0829 7.3 14
  89.0408 17.5 34
  103.0553 6.6 12
  109.0461 508.2 999
  116.0505 107.2 210
  121.0446 7.9 15
  123.0245 7.7 15
  127.0547 10.1 19
  128.062 7.7 15
  129.0702 15.5 30
  130.0658 5.6 11
  133.0448 8.1 15
  139.0544 9.3 18
  140.0497 40.1 78
  142.0648 5.4 10
  144.0442 6.4 12
  154.0649 9 17
  156.0805 11.3 22
  166.0656 70 137
  183.0619 7.6 14
  190.0653 18.8 36
  195.0592 10.1 19
  202.0746 13 25
  203.0745 6.7 13
  207.0609 20.5 40
  208.0561 25.8 50
  209.0739 5.5 10
  214.0661 13.7 26
  215.0855 42.2 82
  218.0594 21.9 43
  219.0598 10.5 20
  220.0663 67.1 131
  221.0642 100.9 198
  222.0717 35.5 69
  226.0655 11.7 22
  227.0734 129.4 254
  232.0555 9.9 19
  233.0751 34.6 68
  234.0718 209.3 411
  235.0824 37.5 73
  236.0872 5.6 11
  237.0592 7.6 14
  238.0676 9.8 19
  240.0811 44.3 87
  241.0887 29.7 58
  242.0961 16.1 31
  244.068 9.8 19
  245.0656 21.1 41
  246.0725 159.8 314
  247.0795 173.4 340
  250.1024 11.6 22
  259.0797 5.6 11
  260.0876 19.8 38
  261.0948 25.6 50
  262.1026 37.1 72
//