ACCESSION: MSBNK-BAFG-CSL2311094325
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0aos-2690000000-cb3033535b7e8a544184
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  57.0191 6.7 69
  58.0694 13.4 138
  59.0342 3.8 39
  65.0416 1.4 14
  74.0185 2 20
  75.0265 6.1 62
  77.0413 5.7 58
  83.0321 66.2 682
  87.0266 1.1 11
  89.0406 38.1 392
  90.0359 2.3 23
  95.0306 6.8 70
  99.0231 1.4 14
  101.0393 3.4 35
  102.0469 1.2 12
  103.0547 1.7 17
  107.0289 1 10
  109.0454 94.1 970
  113.0389 11.7 120
  114.0343 2 20
  115.0542 7.6 78
  116.0496 19.1 196
  120.0366 1.5 15
  121.0429 1.1 11
  123.026 2.2 22
  125.0386 2.3 23
  126.048 1.5 15
  127.0539 6.6 68
  128.0619 6 61
  133.0449 9.4 96
  139.0541 10.6 109
  140.0495 43.4 447
  145.044 1.2 12
  146.0529 3.1 31
  149.0388 2 20
  150.0476 2.6 26
  151.0509 1.2 12
  157.0447 2.7 27
  158.0391 1.4 14
  161.037 1 10
  162.0467 1.1 11
  163.0545 9.5 97
  164.0482 5 51
  166.0629 1.8 18
  167.0317 1.1 11
  168.0374 3.4 35
  169.0446 4 41
  170.0526 5.2 53
  173.0398 2.5 25
  174.0462 6.1 62
  175.054 6.6 68
  176.0614 2.9 29
  177.0574 3.1 31
  181.0453 10.6 109
  182.0523 4.7 48
  183.0609 9.1 93
  186.0476 1.3 13
  187.0549 9.1 93
  188.0496 10.7 110
  189.0627 9.5 97
  190.0652 18.1 186
  192.0376 3.1 31
  193.045 6.9 71
  194.0521 15.4 158
  195.0488 5.8 59
  196.0684 2.1 21
  198.0474 3.3 34
  199.053 18.8 193
  200.0591 26.1 269
  201.0579 9.8 101
  202.0676 2.4 24
  203.0747 1.2 12
  205.0455 5.5 56
  206.0506 6 61
  207.0603 14 144
  208.056 43.2 445
  211.0569 1.3 13
  212.0523 4.5 46
  213.0686 16.7 172
  214.0652 13.2 136
  215.0851 2.7 27
  217.0435 2.4 24
  218.0532 28 288
  219.0589 44.1 454
  220.067 25.9 267
  221.064 19.4 200
  224.054 2 20
  225.0576 14.2 146
  226.0657 24.5 252
  227.0736 20.8 214
  228.0795 1.1 11
  231.0611 6.2 63
  232.0565 23.4 241
  233.0754 15.3 157
  234.0714 4.1 42
  238.0645 7 72
  239.0725 1.9 19
  240.0809 18.1 186
  243.0493 3.2 32
  244.0598 14.1 145
  245.0639 96.9 999
  246.0706 13 134
  256.0586 1.1 11
  258.0724 10.3 106
  259.0814 3.6 37
//