ACCESSION: MSBNK-BAFG-CSL2311094320
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ac1-6930000000-7502a85192030bd4bbb5
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  42.0435 3.5 192
  51.0296 2.6 142
  57.0186 18.2 999
  58.0706 9.2 504
  59.0331 1 54
  59.0448 0.6 32
  60.0041 0.6 32
  60.0486 3.2 175
  63.0544 0.5 27
  63.0668 0.5 27
  65.0421 1.1 60
  70.0247 1.1 60
  73.0115 1.2 65
  74.0185 14.9 817
  74.0564 0.4 21
  75.0123 0.6 32
  75.0268 9.7 532
  75.042 1.1 60
  76.0339 1.4 76
  77.0417 3 164
  78.0501 0.6 32
  81.0164 2.5 137
  83.0316 15.9 872
  85.0093 2.4 131
  86.0178 4.9 268
  87.0256 6.9 378
  88.0193 3 164
  88.034 0.9 49
  89.0404 7.1 389
  90.0342 0.5 27
  94.0234 1.8 98
  95.0291 1.8 98
  96.0396 0.9 49
  97.007 0.6 32
  98.0161 11.3 620
  99.0098 0.7 38
  99.0236 5 274
  100.0319 1.5 82
  102.048 1.2 65
  105.0138 1.4 76
  107.0293 4 219
  109.0071 0.9 49
  109.0451 2.8 153
  110.0156 3.2 175
  111.0238 2.8 153
  112.018 1.1 60
  113.0393 5.1 279
  114.0338 1.8 98
  115.0536 1.1 60
  118.0237 1 54
  120.0379 2.4 131
  121.0086 0.8 43
  122.0162 8.7 477
  123.0096 0.7 38
  123.0239 5.7 312
  124.019 0.5 27
  124.0306 1.2 65
  125.0396 1.4 76
  126.0461 1.8 98
  127.0444 0.6 32
  127.0555 0.9 49
  128.0623 0.4 21
  131.0294 2.8 153
  132.0331 0.9 49
  133.0451 2.4 131
  134.0146 1.2 65
  135.0103 0.5 27
  135.0221 0.9 49
  137.0393 2.7 148
  138.0348 1.2 65
  139.0574 1 54
  140.0514 1.7 93
  141.0138 0.7 38
  142.0217 1.2 65
  143.0299 0.7 38
  144.0373 4 219
  146.0166 4.3 236
  147.012 1.2 65
  147.0236 1.8 98
  148.0299 2.2 120
  149.0386 4.2 230
  150.0459 4.8 263
  151.0554 0.7 38
  155.0305 1.9 104
  156.0369 0.7 38
  157.0445 1.6 87
  158.0376 0.8 43
  159.0203 1 54
  161.0392 6.8 373
  162.0463 3 164
  163.055 3.5 192
  164.0494 1.1 60
  166.0246 0.9 49
  167.0293 2.3 126
  168.0385 8.3 455
  169.0451 1.4 76
  170.016 0.8 43
  170.0541 1.1 60
  171.0239 1.6 87
  172.0308 1.4 76
  173.0375 2 109
  174.0465 4.1 225
  175.043 2.5 137
  179.0295 4.4 241
  180.0372 3.5 192
  181.0452 9.2 504
  182.047 1.3 71
  185.0374 3.1 170
  186.0421 3.3 181
  187.053 5.5 301
  188.0498 4.7 257
  191.0319 1 54
  192.0369 5.8 318
  193.0426 2.5 137
  194.0533 0.9 49
  195.0467 0.5 27
  196.034 0.9 49
  197.0389 5.2 285
  198.0468 10.9 598
  199.0472 4.9 268
  200.0638 2.2 120
  201.0582 0.9 49
  203.03 1.1 60
  204.0372 1.9 104
  205.0446 5.5 301
  206.0429 4.2 230
  207.0513 0.9 49
  208.0558 0.6 32
  209.0401 0.8 43
  210.0465 0.7 38
  211.0533 6.8 373
  212.0486 2.7 148
  213.0687 1.2 65
  215.0317 1.7 93
  216.0386 8 439
  217.045 5.9 323
  218.0528 7 384
  219.0518 1.6 87
  222.0371 0.9 49
  223.0432 3.1 170
  224.0498 1.7 93
  225.0581 2.7 148
  229.0443 2.4 131
  230.0399 2.3 126
  231.061 1.7 93
  232.0561 0.6 32
  236.0513 1.2 65
  237.0585 0.7 38
  238.068 0.7 38
  242.0462 1.2 65
  243.0492 4.6 252
  244.0591 0.6 32
  245.0613 0.7 38
  254.041 0.4 21
  256.0528 0.9 49
//