ACCESSION: MSBNK-BAFG-CSL2311107390
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4i-0690000000-50f7be73ba8284343a31
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  58.0708 22.7 39
  83.0323 78.9 138
  89.0406 38.7 67
  101.0397 6.9 12
  103.0545 7.9 13
  109.046 569.5 999
  115.0543 11.4 19
  116.05 90.8 159
  121.0449 6 10
  123.0233 5.8 10
  127.0547 14.6 25
  128.061 11.2 19
  129.0699 11.2 19
  133.0451 11.2 19
  139.0544 19.6 34
  140.0498 68.3 119
  146.0533 6.6 11
  154.0649 6.2 10
  166.0652 40.5 71
  183.0604 13.4 23
  189.0697 6.6 11
  190.0653 33.2 58
  194.0521 7 12
  195.0589 14.8 25
  200.0528 13.1 22
  201.0631 6.4 11
  202.0733 15.9 27
  203.0728 7.1 12
  207.0603 42.7 74
  208.0565 69.2 121
  209.068 6.6 11
  213.0695 8.8 15
  214.0659 35.9 62
  215.0851 31.8 55
  218.0587 13.9 24
  219.0598 29.4 51
  220.0666 77.6 136
  221.0639 113.5 199
  222.0707 18.3 32
  226.0656 27.8 48
  227.073 125.3 219
  228.0792 7.6 13
  232.0564 17.2 30
  233.0741 48.9 85
  234.072 104.5 183
  235.0797 22.3 39
  237.0586 7.9 13
  240.0804 58.4 102
  241.0885 19.5 34
  244.0685 13.2 23
  245.0633 58.6 102
  246.0719 211.2 370
  247.0783 83 145
  258.071 7 12
  259.0791 11.2 19
  260.0879 20.3 35
  261.0943 13.8 24
//