ACCESSION: MSBNK-BAFG-CSL2311107387
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a4i-1690000000-76ee0ac836712e69ed0d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  57.0185 7.3 16
  58.0706 23.8 53
  75.0259 4.5 10
  77.042 7.8 17
  83.0324 119.4 268
  89.041 57.1 128
  95.0309 7.2 16
  101.039 9.1 20
  103.0551 7.5 16
  109.0461 444.1 999
  113.0386 7.2 16
  115.0545 15.4 34
  116.05 60.3 135
  127.0544 16.6 37
  128.062 11.8 26
  129.0695 4.7 10
  133.0454 14.5 32
  139.0545 19.6 44
  140.05 88.7 199
  146.0531 6.7 15
  163.0535 6.1 13
  166.0651 16.8 37
  170.0528 4.8 10
  175.0543 9.8 22
  181.0445 4.8 10
  183.0605 17.8 40
  187.0549 5.7 12
  189.0692 11.4 25
  190.0651 36.2 81
  193.0436 6.7 15
  194.0519 15.3 34
  195.0596 11.7 26
  196.0682 7.2 16
  199.0535 8.2 18
  200.0572 28 62
  201.0601 10.2 22
  202.0753 12.8 28
  203.0727 5.5 12
  206.0521 5.7 12
  207.0608 55.3 124
  208.0563 78.8 177
  213.07 15.6 35
  214.0653 40.5 91
  215.0854 19.3 43
  218.0538 16.3 36
  219.0595 63.4 142
  220.0671 60.3 135
  221.0643 89.5 201
  222.0725 6.2 13
  225.0576 8.4 18
  226.0656 44.4 99
  227.0733 91.2 205
  228.0803 5.5 12
  232.0562 37.7 84
  233.0756 35 78
  234.0721 39 87
  235.0786 9.8 22
  240.0812 53.3 119
  241.0873 6.4 14
  244.0663 15.7 35
  245.0639 131.6 296
  246.0718 119.1 267
  247.079 29.3 65
  258.0714 11.5 25
  259.0788 12.3 27
  260.0877 10.3 23
//