ACCESSION: MSBNK-BAFG-CSL2311094323
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 7.958 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$SPLASH: splash10-052b-1590000000-4910d8500ba638342600
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  57.0189 3.3 15
  58.0707 11.5 53
  77.0417 3.6 16
  83.0323 47.5 221
  89.0413 34.3 160
  95.0306 5.9 27
  101.0402 4.2 19
  103.0547 3.2 14
  109.0464 213.9 999
  113.0395 3 14
  115.0545 8.4 39
  116.0505 48.2 225
  123.0258 3.4 15
  127.055 7 32
  128.0626 7.9 36
  129.0705 4 18
  133.0458 6.9 32
  139.0552 13.4 62
  140.0503 49.3 230
  146.0534 3.5 16
  163.0544 2.9 13
  166.0656 15 70
  170.0537 2.9 13
  175.0546 4.4 20
  181.0462 2.2 10
  182.0531 2.2 10
  183.0609 10.1 47
  187.0547 2.8 13
  189.0662 6.3 29
  190.0657 26.5 123
  193.0465 3.5 16
  194.0533 7.5 35
  195.0609 7.1 33
  196.0678 3.3 15
  199.0553 5.3 24
  200.0545 18.5 86
  201.0642 5 23
  202.07 7.4 34
  203.0743 2.5 11
  206.0538 3 14
  207.0613 25.6 119
  208.0569 44.8 209
  209.0667 2.2 10
  213.0704 6 28
  214.0672 22.9 106
  215.0865 13.5 63
  218.0567 10.3 48
  219.0606 38.1 177
  220.0676 45.4 212
  221.0644 58.7 274
  222.073 3 14
  225.0588 5.1 23
  226.0661 25.4 118
  227.0739 67.7 316
  228.0802 4.5 21
  232.057 20 93
  233.075 32.8 153
  234.0719 30.7 143
  235.0797 3.8 17
  237.0597 5.3 24
  238.0644 2.5 11
  240.0823 37.2 173
  241.0873 4.5 21
  244.0684 10.7 49
  245.0649 70.8 330
  246.0727 102.2 477
  247.0799 46.3 216
  258.0714 7.7 35
  259.0803 8.4 39
  260.0885 9 42
  261.0948 3.7 17
//