ACCESSION: MSBNK-BAFG-CSL2311094317
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Citalopram-N-oxide
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical; Transformation_product
CH$FORMULA: C₂₀H₂₁FN₂O₂
CH$EXACT_MASS: 340.1587
CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-]
CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3
CH$LINK: CAS 63284-72-0
CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-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 7.958 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 341.166
MS$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$SPLASH: splash10-0a4j-0690000000-1cf80611b7cba293b53b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  58.0703 9.3 21
  83.0317 15.2 34
  89.0399 10.7 24
  109.0461 439.6 999
  116.0505 88.1 200
  123.0243 9.6 21
  129.0705 12.4 28
  139.055 6.4 14
  140.0502 19.9 45
  144.0442 6 13
  156.0814 10.1 22
  166.0656 59 134
  190.0652 12.5 28
  195.0603 4.8 10
  202.0763 5.7 12
  207.0606 10.4 23
  208.0554 13.3 30
  214.0666 10.7 24
  215.0859 30.1 68
  218.0602 17.5 39
  219.058 5 11
  220.0667 44.9 102
  221.0643 78.6 178
  222.0709 28.6 64
  226.0674 6.6 14
  227.0736 91.7 208
  232.0567 5.2 11
  233.0758 19.7 44
  234.0723 166.7 378
  235.0891 20.1 45
  237.0584 4.5 10
  238.0661 9.5 21
  240.0803 30 68
  241.0884 20.4 46
  242.0972 15.3 34
  244.0687 5.3 12
  245.0677 14.7 33
  246.0727 99.5 226
  247.0798 153.2 348
  259.0792 4.5 10
  260.0867 17.4 39
  261.0952 15.5 35
  262.1036 48.5 110
//