ACCESSION: MSBNK-BAFG-CSL2311094315
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0bt9-0590000000-f892d85ff1479e4c814f
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  58.0703 4.6 15
  83.0318 7.8 26
  89.0392 6 20
  109.0457 294.3 999
  116.0498 70.4 238
  121.0443 3 10
  123.0237 9.5 32
  129.0693 7.9 26
  139.0541 3 10
  140.0498 9.1 30
  144.0443 5.6 19
  156.0807 16.3 55
  166.0648 50.7 172
  184.076 3 10
  190.0633 6.2 21
  202.0718 3.1 10
  207.0594 6.4 21
  208.0549 6.6 22
  214.0681 4.9 16
  215.0851 17 57
  218.0595 7.8 26
  220.0663 21 71
  221.0637 43.9 149
  222.0704 15.7 53
  226.0662 5.1 17
  227.0729 44.9 152
  233.0742 12.6 42
  234.0716 129.4 439
  235.0899 19.5 66
  236.0872 4.7 15
  238.0658 13.3 45
  240.0799 12.2 41
  241.0897 10.7 36
  242.0964 27.2 92
  244.0669 3.4 11
  245.0689 6.6 22
  246.0727 38.6 131
  247.079 102.2 346
  260.0864 10.6 35
  261.0935 15 50
  262.1026 158 536
  280.1134 18.1 61
  341.1662 21.6 73
//