ACCESSION: MSBNK-BAFG-CSL2311095906
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-05o1-4980000000-ab46778332272747f01e
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  51.0276 1.5 20
  57.0195 22 302
  59.0339 5.3 72
  65.0417 1.7 23
  74.0186 5 68
  75.0257 10.1 138
  76.0349 1 13
  77.0406 5.9 81
  81.0157 2.3 31
  83.0315 72.6 999
  86.0184 1.1 15
  87.0239 4.4 60
  88.0213 3.8 52
  89.0407 28.2 388
  90.0345 2.4 33
  94.0243 0.9 12
  95.0299 2.2 30
  96.038 1.4 19
  98.0163 3.9 53
  99.0234 4.7 64
  100.0323 0.8 11
  101.039 2.8 38
  102.0465 1.4 19
  107.0286 3.6 49
  109.0451 47.6 654
  110.0164 0.8 11
  111.0238 0.8 11
  113.038 12.9 177
  114.0337 4.4 60
  115.0532 6.4 88
  116.0497 4 55
  120.0371 1.9 26
  122.0157 1 13
  123.0235 2.9 39
  125.0396 2.2 30
  126.0466 3 41
  127.0522 3.4 46
  128.0627 2.5 34
  131.0287 1.4 19
  133.0443 8.3 114
  137.0408 1.7 23
  139.0533 3.8 52
  140.0492 13.9 191
  144.0359 2.7 37
  145.0457 1.1 15
  146.0155 0.7 9
  146.0517 2.2 30
  147.0196 0.8 11
  148.0246 0.8 11
  149.0389 5.4 74
  150.0456 7.8 107
  151.0512 1.5 20
  152.0598 2 27
  157.0474 3.2 44
  158.0413 1.4 19
  161.0392 4.4 60
  162.0449 2.5 34
  163.0547 7.3 100
  164.0498 4.1 56
  167.0283 1.5 20
  168.0361 9.9 136
  169.0441 4.7 64
  170.0517 4.6 63
  173.0392 3.4 46
  174.0446 9.3 127
  175.0492 5.7 78
  176.0577 1.6 22
  177.0595 2.2 30
  179.0302 1.8 24
  180.0353 3.2 44
  181.0441 16 220
  182.044 3.6 49
  183.0587 1.7 23
  185.0362 2 27
  186.046 3.3 45
  187.0543 12.7 174
  188.0499 9.3 127
  189.0682 2.8 38
  190.0642 2.2 30
  192.0362 5.1 70
  193.0444 3.8 52
  194.0522 10.7 147
  195.0452 2.1 28
  195.0603 0.8 11
  197.0403 3.9 53
  198.0458 16.8 231
  199.0541 17.1 235
  200.0609 13.8 189
  201.0608 5.1 70
  202.0756 1.2 16
  204.0367 1.6 22
  205.044 13.7 188
  206.0465 9.8 134
  207.0596 12.1 166
  208.055 6.4 88
  211.0521 6.8 93
  212.0521 9.5 130
  213.0675 11 151
  214.0643 6.7 92
  216.038 3.8 52
  217.0441 11.8 162
  218.0517 49 674
  219.0529 11.7 160
  220.0674 8.1 111
  221.065 1.7 23
  222.0372 0.8 11
  223.0451 2.6 35
  224.0501 6.7 92
  225.0562 20.1 276
  226.0639 3.3 45
  227.0701 2.6 35
  229.0437 1.2 16
  230.0446 4.2 57
  231.0602 10.3 141
  232.0555 8.9 122
  233.0754 2.5 34
  236.0477 1.6 22
  237.0566 1 13
  238.065 10.8 148
  239.0708 0.9 12
  240.0789 1.1 15
  242.0535 2.7 37
  243.0481 10.9 149
  244.056 13.1 180
  245.0639 25.3 348
  256.0547 2.7 37
  258.0707 3.9 53
//