ACCESSION: MSBNK-BAFG-CSL2311095911
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 90 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$NAME: Didesmethyl-citalopram
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₈H₁₇FN₂O
CH$EXACT_MASS: 296.1325
CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F
CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2
CH$LINK: CAS 62498-69-5
CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.575 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 297.1398
MS$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$SPLASH: splash10-05o1-3790000000-ebf55ef141f3c1d8fbea
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  51.0303 1 10
  57.0196 17.7 188
  59.0347 6.2 66
  65.0419 2.3 24
  74.0187 2.9 30
  75.0258 8.6 91
  77.0415 5.8 61
  81.016 1.2 12
  83.0318 93.7 999
  86.0176 1.1 11
  87.0241 2.7 28
  88.0214 1.4 14
  89.0405 35.1 374
  90.0352 3 31
  95.0299 2.8 29
  98.0147 1.8 19
  99.0226 3 31
  101.0393 3.6 38
  102.0466 1 10
  107.0297 2.5 26
  109.0451 82.7 881
  113.039 12.7 135
  114.0365 5.8 61
  115.0544 8.4 89
  116.0491 8.4 89
  120.0358 2.2 23
  123.0239 1.1 11
  125.0378 2.6 27
  126.0474 3.2 34
  127.0544 4.9 52
  128.0614 2.9 30
  129.0465 1 10
  131.0287 1 10
  133.0442 9.9 105
  137.04 1.8 19
  138.0446 1.3 13
  139.0541 6.3 67
  140.0493 23.3 248
  144.0354 2.1 22
  145.0448 1.4 14
  146.053 3.2 34
  149.0396 3.3 35
  150.0464 5.9 62
  151.0548 1.2 12
  152.0621 1.9 20
  153.0553 1.1 11
  157.0473 3.1 33
  158.0398 1.9 20
  161.04 2.1 22
  162.0461 2.3 24
  163.0545 6 63
  164.0509 2.8 29
  167.0275 1.1 11
  168.0373 8.3 88
  169.0472 4.8 51
  170.0527 6.3 67
  173.0395 3.3 35
  174.0455 8.8 93
  175.0521 7 74
  176.0484 1 10
  176.0621 2.4 25
  177.0596 2.9 30
  180.0366 1.9 20
  181.0454 14.1 150
  182.0485 5 53
  183.0599 3.9 41
  185.0412 1.1 11
  186.0446 2.7 28
  187.0536 13.3 141
  188.0508 9.5 101
  189.067 4.7 50
  190.0645 3.6 38
  192.0367 3.6 38
  193.0436 5.1 54
  194.0525 15.4 164
  195.048 4.9 52
  196.0678 1.1 11
  197.0405 2 21
  198.0462 12.8 136
  199.053 24.4 260
  200.0612 24 255
  201.0616 10.3 109
  202.078 2.4 25
  203.0714 1.2 12
  205.0446 12.3 131
  206.0475 8.3 88
  207.0601 18.2 194
  208.0558 16.5 175
  211.0543 3.5 37
  212.0505 8.7 92
  213.0694 18.1 192
  214.0655 8.9 94
  216.0381 1.6 17
  217.0454 8.4 89
  218.0528 53.5 570
  219.0579 19.7 210
  220.0678 16.7 178
  221.0619 6.7 71
  223.0439 1.4 14
  224.0523 7 74
  225.0577 27.1 288
  226.066 9.1 97
  227.0734 6.2 66
  229.0449 1 10
  230.0464 3.2 34
  231.0595 12.6 134
  232.0555 17.4 185
  233.0766 7.3 77
  234.0723 1.3 13
  238.0665 12.3 131
  239.0747 1.7 18
  240.0815 5.7 60
  242.0525 2.8 29
  243.0496 9.2 98
  244.057 18.5 197
  245.0642 67.4 718
  246.0756 1.6 17
  256.0578 2.4 25
  258.0724 8 85
//