ACCESSION: MSBNK-BAFG-CSL2311094321
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-05nb-3890000000-d585e840e37de5168a28
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  42.0429 0.9 14
  57.0193 9.9 154
  58.0709 10 155
  59.0341 3.5 54
  59.047 0.9 14
  60.0499 0.8 12
  65.0419 1.6 24
  74.0186 2.9 45
  75.0258 7.4 115
  77.0417 6.3 98
  81.0184 1 15
  83.0322 57.6 897
  87.0247 2.3 35
  89.0408 31.9 497
  90.0357 2 31
  95.0304 4.7 73
  98.0162 1.5 23
  99.0238 2.2 34
  101.0404 2.8 43
  102.0485 1 15
  103.0556 0.9 14
  107.0292 1.5 23
  109.0457 48.7 758
  113.0385 13.2 205
  114.0343 3 46
  115.0552 6.8 105
  116.0505 8.8 137
  120.0386 1.8 28
  123.0246 2.1 32
  125.0392 2.2 34
  126.0458 2.2 34
  127.0536 4.5 70
  128.062 4.2 65
  129.0445 0.7 10
  133.0461 8.6 134
  137.039 1 15
  138.0463 1 15
  139.0545 5 77
  140.0505 29.4 458
  144.0393 1.9 29
  145.0461 0.9 14
  146.053 3.2 49
  147.0255 0.6 9
  149.0386 3.2 49
  150.0457 4.2 65
  151.0422 0.7 10
  151.0534 1.2 18
  152.0626 1.6 24
  153.0578 0.9 14
  157.0462 2.7 42
  158.0398 1.2 18
  159.0603 0.7 10
  161.0387 2.4 37
  162.0469 1.9 29
  163.055 11.3 176
  164.0518 4.4 68
  166.0636 0.7 10
  167.03 1.3 20
  168.0379 4.4 68
  169.0445 5 77
  170.0535 5.5 85
  173.0387 3.1 48
  174.0452 7.6 118
  175.053 6.1 95
  176.0585 3.1 48
  177.0574 2.6 40
  180.0399 1.2 18
  181.0456 14.2 221
  182.0488 5.6 87
  183.0611 6.2 96
  185.0387 1 15
  186.0499 1.3 20
  187.0532 7.9 123
  188.0506 14.2 221
  189.0639 6.2 96
  190.0655 9.3 144
  192.0367 3.6 56
  193.0443 5.8 90
  194.0526 13.9 216
  195.0499 5.2 81
  196.0721 1.1 17
  197.0385 0.9 14
  198.0466 7.9 123
  199.0542 21.2 330
  200.0609 21.6 336
  201.0594 6.9 107
  202.0725 1.2 18
  203.0725 0.8 12
  204.0407 0.9 14
  205.047 7.9 123
  206.0482 6.7 104
  207.06 10.9 169
  208.0567 25.9 403
  211.0555 2.3 35
  212.0532 6.9 107
  213.0699 14.2 221
  214.0665 8 124
  215.0875 1.3 20
  216.037 1.1 17
  217.0454 5.6 87
  218.0534 38.3 596
  219.0587 22.7 353
  220.0664 14.4 224
  221.0635 7.8 121
  224.054 4.7 73
  225.0577 19.2 299
  226.0653 11 171
  227.0745 7.9 123
  230.0444 1.1 17
  231.0585 5.1 79
  232.0558 15.1 235
  233.0755 6.2 96
  234.0725 1.3 20
  236.0497 0.7 10
  238.0658 7.4 115
  239.0713 1.7 26
  240.0822 7.4 115
  242.0531 1.4 21
  243.051 4.9 76
  244.0573 13.5 210
  245.0648 64.1 999
  246.0727 2.6 40
  256.0576 1.8 28
  258.0732 7.4 115
  259.0805 1.5 23
//