ACCESSION: MSBNK-BAFG-CSL2311094312
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-05o0-5930000000-2453e2b2ee90d4b935c4
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  42.0418 2.1 96
  43.0519 0.7 32
  51.0302 2.8 128
  57.0188 15.4 708
  58.07 8.1 372
  59.0341 1.1 50
  59.0456 0.5 23
  60.005 0.5 23
  60.05 2.6 119
  65.0432 1.3 59
  73.0103 1.1 50
  74.0187 11.5 529
  75.0262 11.6 534
  75.0505 0.5 23
  76.0325 1 46
  77.0413 4 184
  78.0482 0.4 18
  81.0159 2.5 115
  83.0317 21.7 999
  83.0621 0.5 23
  85.0097 1.4 64
  86.0168 2.7 124
  87.0251 7.3 336
  88.0194 1.2 55
  88.0319 1.1 50
  89.0405 10.1 464
  89.058 0.8 36
  90.0355 1.5 69
  94.0232 1.6 73
  95.0304 1.9 87
  96.0355 0.6 27
  97.0069 0.7 32
  98.016 7.5 345
  99.0091 0.4 18
  99.0228 3.8 174
  100.031 1.8 82
  101.039 0.7 32
  102.0466 1 46
  105.013 0.9 41
  107.0289 3.1 142
  109.0081 0.4 18
  109.0447 5.1 234
  110.0155 1.8 82
  111.0227 2.2 101
  112.0188 1 46
  113.039 7.6 349
  114.035 2.5 115
  115.0535 1.6 73
  116.0484 0.6 27
  118.0214 0.9 41
  120.0364 2.3 105
  121.0073 0.6 27
  122.0149 5.6 257
  123.0238 5 230
  124.029 1.6 73
  125.0376 1.4 64
  126.0456 2.7 124
  127.052 1.5 69
  128.0635 1.2 55
  131.0288 2.1 96
  133.0443 3.3 151
  134.016 0.9 41
  135.021 1.3 59
  137.0398 2.4 110
  138.0352 1.2 55
  139.0538 1.4 64
  140.0495 2.8 128
  142.0209 1 46
  143.0292 0.5 23
  144.0387 2.8 128
  146.0148 2.8 128
  146.0538 1.2 55
  147.021 3.7 170
  148.0299 2 92
  149.0385 3.6 165
  150.0459 5.8 267
  151.0523 1.2 55
  152.0584 0.5 23
  155.0288 1.6 73
  156.0405 0.6 27
  157.0446 2 92
  158.0165 0.6 27
  158.0399 1 46
  160.0191 0.5 23
  161.0383 7.7 354
  162.0459 3.5 161
  163.0539 4.9 225
  164.0501 1.9 87
  166.0238 0.8 36
  167.0296 2.2 101
  168.0372 9 414
  169.0461 2.3 105
  170.0518 2.2 101
  172.0304 1.2 55
  173.0395 2.7 124
  174.0455 6 276
  175.0428 2 92
  175.0577 0.9 41
  176.0621 0.6 27
  177.0589 0.6 27
  179.0281 2.8 128
  180.0369 4.2 193
  181.0449 10.6 487
  182.041 2.3 105
  183.0607 0.4 18
  185.0412 2.9 133
  186.0423 4.2 193
  187.0546 6.6 303
  188.0484 6.3 290
  189.0614 0.9 41
  190.0658 0.5 23
  191.0311 1.3 59
  192.0368 5.8 267
  193.0424 2.5 115
  194.0514 2.9 133
  195.0483 0.5 23
  196.0268 0.6 27
  197.0385 5.7 262
  198.0459 14 644
  199.0471 6.6 303
  200.0605 2.6 119
  201.0564 0.6 27
  203.0257 0.8 36
  204.0381 1.5 69
  205.0442 5.9 271
  206.0398 5.3 243
  207.0532 1.7 78
  208.0565 1.7 78
  209.0413 0.7 32
  210.0442 1.4 64
  211.0543 4.2 193
  212.0495 4.1 188
  213.067 1.7 78
  214.0636 0.8 36
  215.0285 0.7 32
  216.036 7.3 336
  217.0457 7.6 349
  218.0527 12.2 561
  219.0499 2.8 128
  220.0666 0.6 27
  223.041 2.5 115
  224.0519 3.7 170
  225.0566 4.5 207
  229.0439 2 92
  230.0394 1.7 78
  230.0549 0.6 27
  231.0576 3 138
  232.0581 0.6 27
  236.0478 1.7 78
  237.0571 0.6 27
  238.0666 2.6 119
  241.0296 0.6 27
  242.0481 1 46
  243.0479 6.5 299
  244.056 1.8 82
  245.0628 1.6 73
  254.0362 0.5 23
  256.0581 1.8 82
//