ACCESSION: MSBNK-BAFG-CSL2311094311
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-05o1-4980000000-a17c73a32de2437aff2f
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  42.0422 1.4 27
  43.0499 0.7 13
  44.0591 1.1 21
  51.0283 0.9 17
  57.0196 12 236
  57.0428 1.3 25
  58.0707 10.1 199
  59.033 3.2 63
  60.0466 1.1 21
  65.0423 1.5 29
  74.0179 4 78
  75.0262 8.9 175
  76.0321 0.6 11
  77.0407 6.1 120
  81.0162 1.2 23
  83.0316 50.7 999
  83.0677 0.6 11
  86.0161 0.7 13
  87.0244 3.1 61
  88.0208 1.1 21
  88.0313 0.7 13
  89.0405 25.4 500
  89.0643 0.9 17
  90.0356 1.8 35
  94.0239 0.7 13
  95.0295 4.4 86
  96.0379 1 19
  98.0151 2.4 47
  99.0226 3.4 66
  100.0318 1.3 25
  101.039 2 39
  102.046 1.1 21
  103.0537 1 19
  105.0121 0.5 9
  107.0291 2 39
  109.0447 28.9 569
  110.0151 0.6 11
  112.0198 0.7 13
  113.0385 14.3 281
  114.0339 3.7 72
  115.0538 5 98
  116.049 4.5 88
  120.0375 2 39
  122.0146 1.4 27
  123.0228 2.9 57
  125.0374 1.8 35
  125.0628 0.5 9
  126.0457 3 59
  127.054 2.2 43
  128.0627 3 59
  131.0301 0.8 15
  132.0373 0.7 13
  133.0451 7.7 151
  137.0397 2.1 41
  138.0316 0.5 9
  138.045 0.7 13
  139.0533 4.7 92
  140.0494 18.3 360
  144.0363 2.9 57
  145.0437 0.8 15
  146.0166 0.9 17
  146.052 1.7 33
  147.0237 1.6 31
  148.0316 1 19
  149.0372 5.1 100
  150.0467 6.2 122
  151.0531 2.1 41
  152.0633 1.3 25
  153.0574 0.8 15
  155.0281 0.8 15
  157.0437 3.2 63
  158.0388 1.9 37
  161.0382 4.1 80
  162.0446 3.2 63
  163.0535 11.1 218
  164.0484 5.3 104
  167.0281 2.2 43
  168.0363 8.4 165
  169.0451 4.8 94
  170.0517 5.1 100
  172.0276 0.7 13
  173.0372 2.9 57
  173.0566 0.7 13
  174.046 10.6 208
  175.0377 1.3 25
  175.0498 4.8 94
  176.0576 2.4 47
  177.0566 2 39
  179.0307 0.9 17
  180.0363 2.2 43
  181.0438 15.7 309
  182.0426 7.1 139
  183.0604 3.5 68
  185.0385 1.3 25
  186.0445 2.2 43
  187.0539 8.9 175
  188.049 12.7 250
  189.0629 4.4 86
  190.0644 4.1 80
  192.0372 5.6 110
  193.0425 5.8 114
  194.0513 10.6 208
  195.0478 3.3 65
  197.0366 2 39
  198.0465 6 118
  199.0532 18.9 372
  200.0592 14.2 279
  201.0575 4.8 94
  204.0366 0.8 15
  205.0432 8.5 167
  206.0472 5.5 108
  207.0566 9 177
  208.0555 16.1 317
  211.0524 3.4 66
  212.0509 8.6 169
  213.0681 11.6 228
  214.0659 5.7 112
  216.0347 1.6 31
  217.0426 7.3 143
  218.0521 41.4 815
  218.0954 0.6 11
  219.0523 14.9 293
  220.0661 7.7 151
  221.0648 3.7 72
  223.0448 1.8 35
  224.0494 6.9 135
  225.0566 18.2 358
  226.065 5.9 116
  227.0728 4 78
  229.0459 0.6 11
  230.0458 2 39
  231.0601 9.6 189
  232.0557 9.2 181
  233.0767 3.3 65
  236.0508 1.1 21
  237.0544 0.5 9
  238.0633 6.4 126
  240.0803 2.5 49
  242.0556 1.8 35
  243.0474 7.2 141
  244.0558 13.8 271
  245.0631 35.7 703
  245.1101 0.7 13
  246.0712 0.6 11
  256.056 2.5 49
  258.0702 3.8 74
  259.0787 0.7 13
//