ACCESSION: MSBNK-BAFG-CSL2311094314
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a4j-1590000000-3e77de3982186a912673
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  57.019 4.7 33
  58.0702 13.3 93
  59.0343 2.4 16
  75.0257 4.6 32
  77.0411 5.2 36
  83.0319 60.8 428
  89.0406 39.8 280
  90.0355 2.8 19
  95.03 6.5 45
  101.0392 3.8 26
  103.0537 2.4 16
  109.0459 141.7 999
  113.0385 7 49
  115.054 8.7 61
  116.0499 30.4 214
  123.0236 2.1 14
  125.0388 1.9 13
  127.0538 6.3 44
  128.0624 6.7 47
  129.0703 2.5 17
  133.0442 8.2 57
  139.0541 12.5 88
  140.05 48.1 339
  145.0453 1.5 10
  146.054 3.7 26
  150.047 1.4 9
  157.0451 1.6 11
  163.0533 7.4 52
  164.0497 4.5 31
  166.0649 5.6 39
  169.0459 3 21
  170.0533 4.6 32
  173.0374 1.7 11
  174.0442 3.1 21
  175.054 5.5 38
  176.0646 1.6 11
  177.0582 1.6 11
  181.0452 5.8 40
  182.0509 4.7 33
  183.06 12.7 89
  187.0539 5.2 36
  188.0502 5.3 37
  189.0657 7.6 53
  190.0656 23.1 162
  193.0455 5.2 36
  194.0524 12.7 89
  195.052 8.8 62
  196.0683 2.6 18
  198.0448 1.6 11
  199.0538 12.4 87
  200.0579 24.3 171
  201.0592 9.4 66
  202.0752 3.6 25
  203.0722 1.7 11
  205.0454 2.5 17
  206.0528 4.4 31
  207.0606 23.8 167
  208.0561 54.4 383
  213.0695 10.6 74
  214.0656 20 141
  215.0845 7.3 51
  217.0444 1.6 11
  218.0528 15 105
  219.0593 47.1 332
  220.0674 42.4 298
  221.0633 42.6 300
  225.0571 7 49
  226.0648 28.9 203
  227.0731 46.1 325
  228.0803 2.5 17
  231.0594 3.6 25
  232.0558 27.5 193
  233.0759 22.3 157
  234.0715 9.4 66
  237.0595 2 14
  238.0658 4.8 33
  239.0725 2.6 18
  240.0808 29.2 205
  241.0886 1.5 10
  243.0542 1.6 11
  244.0663 11.2 78
  245.0642 103.4 728
  246.0713 56.1 395
  247.0793 7.2 50
  258.0722 9.9 69
  259.0797 6.7 47
  260.086 2.9 20
//