ACCESSION: MSBNK-BAFG-CSL2311107399
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a4j-2690000000-f91c7bc53461e3cf9901
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  57.0195 14.7 48
  58.0707 24.8 81
  59.0342 6.8 22
  75.0263 8.7 28
  77.0418 11.5 37
  83.0329 155.9 513
  89.0413 66 217
  95.0306 8.3 27
  101.0393 9.7 31
  103.0551 4.9 16
  109.0463 303.3 999
  113.0391 14.6 48
  115.0546 14.6 48
  116.0499 37.1 122
  125.0386 3.4 11
  126.0463 3.2 10
  127.0542 17.1 56
  128.0621 11.8 38
  133.0449 15.9 52
  139.0546 18.4 60
  140.0498 74.2 244
  146.053 7.1 23
  163.0544 11.9 39
  164.0494 6.4 21
  166.0652 4.8 15
  168.0369 3.4 11
  169.0456 5.9 19
  170.0518 8.8 28
  173.0383 3.8 12
  174.0447 4.3 14
  175.0543 11.6 38
  176.0613 5.1 16
  177.0571 3.4 11
  181.0451 11.4 37
  182.0518 6.9 22
  183.0607 18.3 60
  187.0545 10 32
  188.0499 9.5 31
  189.0644 12.7 41
  190.0654 31.6 104
  193.0452 5.6 18
  194.0524 24.2 79
  195.0533 11.7 38
  196.0676 4.6 15
  198.0448 3.4 11
  199.0536 24.9 82
  200.0593 38.6 127
  201.0605 18.8 61
  202.0752 11 36
  203.0732 3.2 10
  205.0451 5.1 16
  206.0521 10.6 34
  207.0605 51.5 169
  208.0563 76.2 250
  212.0549 5.1 16
  213.0693 24.5 80
  214.0657 36 118
  215.0849 8.8 28
  218.0526 24.6 81
  219.0595 76.2 250
  220.0676 59.6 196
  221.0644 63 207
  224.0582 3.9 12
  225.0577 19.5 64
  226.0651 44.4 146
  227.0732 51 167
  231.0587 8.8 28
  232.0562 41.9 138
  233.0748 31 102
  234.072 15.7 51
  238.0639 9.4 30
  239.0742 3.7 12
  240.0809 38.3 126
  244.0623 18.8 61
  245.0641 168 553
  246.0723 73.7 242
  247.0777 6.5 21
  258.0715 14.6 48
  259.0795 10.3 33
  260.087 4.1 13
//