MassBank Record: MSBNK-BAFG-CSL2311094315
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
//