ACCESSION: MSBNK-BAFG-CSL2311094313
RECORD_TITLE: Citalopram-N-oxide; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-05o1-4960000000-9581341334ebdd2c49f2
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  42.0419 1.7 43
  43.0521 0.6 15
  44.0578 1 25
  51.0283 1.7 43
  57.0194 14.5 368
  58.0707 10.6 269
  59.0338 3 76
  60.0503 1.7 43
  63.0649 0.4 10
  65.0429 2.3 58
  73.0096 0.5 12
  74.019 6.4 162
  75.0265 12.1 307
  76.0359 0.8 20
  77.0414 5.4 137
  78.0494 0.7 17
  81.0186 1.5 38
  83.0325 39.3 999
  83.066 0.4 10
  86.0173 1.3 33
  87.025 4.6 116
  88.0195 1.3 33
  88.0318 0.5 12
  89.0409 19.3 490
  89.0703 0.6 15
  90.0347 2.3 58
  94.0237 0.9 22
  95.0317 3 76
  95.0482 0.6 15
  96.0383 1 25
  97.0086 0.4 10
  98.0164 4 101
  99.0246 4 101
  100.0304 0.7 17
  101.0403 1.8 45
  102.0467 1.4 35
  105.0128 0.9 22
  107.0293 3.5 88
  109.046 17 432
  110.0146 0.6 15
  111.0224 1.3 33
  112.0185 0.4 10
  113.0392 12.6 320
  114.0352 3.8 96
  115.0544 3.5 88
  116.0498 2.3 58
  118.0218 0.5 12
  120.0369 2.5 63
  122.0147 2.6 66
  123.0224 3.3 83
  124.0309 0.9 22
  125.04 2.2 55
  126.0466 2.6 66
  127.0545 2.1 53
  128.0627 2.6 66
  131.0294 1.9 48
  133.0457 6.2 157
  134.0153 0.4 10
  137.0397 3.2 81
  138.0345 0.6 15
  138.0479 0.6 15
  139.0543 2.6 66
  140.0502 11.7 297
  141.0136 0.4 10
  142.0204 0.5 12
  143.0311 0.7 17
  144.0389 2.2 55
  145.0497 0.9 22
  146.0161 1 25
  146.051 1.1 27
  147.0226 1 25
  148.0309 1.5 38
  149.0385 4.9 124
  150.0475 6.2 157
  151.0523 2.1 53
  152.0634 1.1 27
  153.0565 0.5 12
  155.0297 1 25
  157.0447 3.6 91
  158.0415 1.8 45
  161.0389 5.6 142
  162.0469 5 127
  163.0537 9.8 249
  164.0495 4.2 106
  166.0197 0.6 15
  167.0323 2.1 53
  168.0368 11.3 287
  169.0456 5 127
  170.0533 3.8 96
  172.0325 0.9 22
  173.0414 3.6 91
  174.0464 9.7 246
  174.0747 0.4 10
  175.0491 4.3 109
  176.0571 2 50
  177.0589 1.7 43
  179.0295 1.9 48
  180.0373 3 76
  181.0457 16.8 427
  182.0416 5.1 129
  183.0605 1.6 40
  185.0401 2 50
  186.0459 2.7 68
  187.0536 9.9 251
  188.0501 10.8 274
  188.0846 0.4 10
  189.0612 2.3 58
  190.0655 2.3 58
  191.0338 0.6 15
  192.0371 7.6 193
  193.0438 4.4 111
  194.0536 8.5 216
  195.049 2.3 58
  196.0384 0.5 12
  196.0706 0.4 10
  197.0399 3.7 94
  198.0472 15.5 394
  199.0528 14 355
  200.0614 8.5 216
  201.0591 3 76
  202.0676 0.6 15
  204.0398 1.2 30
  205.0452 9.6 244
  206.042 8.2 208
  207.0561 4.9 124
  208.0564 9.2 233
  210.0446 1 25
  211.0533 4.1 104
  212.051 8.6 218
  213.0687 7.2 183
  214.0661 2.6 66
  216.0383 4.1 104
  217.0471 8.8 223
  218.0532 34.5 876
  219.0517 8.7 221
  220.0677 3 76
  221.0627 1.2 30
  223.0434 2.5 63
  224.0498 5.2 132
  225.0579 16 406
  226.064 1.7 43
  227.0755 1.7 43
  229.0466 1 25
  230.0412 2.9 73
  231.0611 7.3 185
  232.0587 3.4 86
  233.0772 1.1 27
  236.0478 0.6 15
  237.0577 0.9 22
  238.0639 6 152
  240.0818 1.1 27
  241.0393 0.4 10
  242.0544 0.8 20
  243.0491 9.3 236
  244.0576 8.1 205
  245.0645 17.4 442
  256.0555 2.3 58
  258.0724 2.2 55
//