ACCESSION: MSBNK-BAFG-CSL2311094319
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7.958 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$SPLASH: splash10-0a4j-0590000000-ead2c33d6f39ae36cb8d
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  58.0704 9.4 31
  83.0317 27.3 92
  89.0404 21.1 71
  95.0303 4.6 15
  109.0458 294.5 999
  115.0543 5.7 19
  116.05 65 220
  121.0451 3 10
  123.0242 6 20
  127.0542 4.3 14
  128.0616 6.1 20
  129.0702 8.6 29
  133.0447 6.1 20
  139.0539 10.4 35
  140.0493 35.3 119
  146.0518 3 10
  156.0812 3.9 13
  166.0649 32.8 111
  183.0605 7.8 26
  189.07 3 10
  190.0649 20.9 70
  194.0523 3.1 10
  195.0598 7.2 24
  200.0498 8 27
  202.0723 7.6 25
  207.0604 24.2 82
  208.0559 32.9 111
  213.0695 3.1 10
  214.0657 20.5 69
  215.0853 22.7 77
  218.059 11.5 39
  219.0592 14.9 50
  220.066 47.8 162
  221.0634 65.4 221
  222.0716 12.9 43
  226.0654 14.9 50
  227.0732 88.3 299
  228.0802 4.5 15
  232.0549 14.8 50
  233.0737 28.6 97
  234.0716 78.9 267
  235.0802 8.4 28
  237.0566 5.7 19
  240.0807 36.6 124
  241.0882 13.6 46
  242.0959 3.5 11
  244.0672 9 30
  245.0636 30.5 103
  246.0718 136.9 464
  247.0787 78.3 265
  258.0732 4.2 14
  259.0791 5.4 18
  260.086 12.8 43
  261.0941 11.7 39
  262.1017 6 20
//