ACCESSION: MSBNK-BAFG-CSL2311095907
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0apr-4960000000-8f65a13d19e7361554e7
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  51.0297 2.6 39
  57.0201 27 406
  59.0347 3.8 57
  65.0417 1.9 28
  73.0113 0.9 13
  74.0183 9.7 145
  75.0262 11.2 168
  76.0344 1.3 19
  77.042 6.6 99
  78.0516 0.9 13
  81.0161 2.8 42
  83.0318 66.4 999
  85.0102 1.2 18
  86.0177 1.9 28
  87.0247 6.4 96
  88.0224 2.5 37
  88.0349 0.9 13
  89.0405 24.6 370
  90.0362 1.8 27
  94.024 1.3 19
  95.0298 1.9 28
  96.0381 1.1 16
  97.0077 0.7 10
  98.0159 7 105
  99.0239 4.6 69
  100.0301 1.8 27
  101.0409 2 30
  102.0462 1.7 25
  105.0129 1.2 18
  107.0294 4.5 67
  109.0043 0.8 12
  109.045 29.5 443
  110.0165 1.7 25
  111.0236 2.1 31
  113.0389 12 180
  114.033 4.8 72
  115.0543 3.8 57
  116.0489 1.8 27
  118.0205 0.7 10
  120.0383 3.3 49
  122.0166 2.9 43
  123.0221 3.9 58
  124.0301 1.1 16
  125.0391 2.4 36
  126.0474 3.3 49
  127.0531 2 30
  128.0629 1 15
  131.0286 1.5 22
  133.0451 6.7 100
  134.0178 0.8 12
  135.022 0.9 13
  137.0392 2.5 37
  138.0426 1.6 24
  139.054 2.2 33
  140.0498 7.4 111
  142.0201 0.8 12
  143.0333 0.8 12
  144.0378 3.7 55
  145.0435 0.9 13
  146.0147 1.8 27
  146.0531 1.3 19
  147.022 2.1 31
  148.0281 1.4 21
  149.0401 6.6 99
  150.0462 9.1 136
  151.051 3.5 52
  152.0615 1.3 19
  155.028 1.4 21
  157.0447 3.3 49
  158.0391 1.2 18
  161.0371 6 90
  162.0461 3.7 55
  163.0555 7.8 117
  164.049 3.3 49
  167.0288 1.9 28
  168.0388 14 210
  169.0433 6.2 93
  170.0516 4.8 72
  172.0285 0.9 13
  173.0406 3.6 54
  174.0446 11.2 168
  175.0496 6.1 91
  176.0608 2.3 34
  177.0549 1.5 22
  179.0298 3.2 48
  180.0371 3.6 54
  181.0453 14.5 218
  182.0442 2 30
  183.0592 1 15
  185.0381 2.4 36
  186.0413 5.1 76
  187.054 15.3 230
  188.0496 8.4 126
  189.0672 2 30
  191.0307 1.2 18
  192.0373 7.8 117
  193.0418 5.1 76
  194.0515 6.2 93
  195.0494 1.6 24
  196.0315 0.8 12
  197.0388 5.8 87
  198.0466 22.4 337
  199.0517 14.6 219
  200.062 10.7 160
  201.0585 3.7 55
  202.0795 0.8 12
  203.0305 1.2 18
  204.0373 2.9 43
  205.0452 15.2 228
  206.0456 7.8 117
  207.0571 5.3 79
  208.0552 2.5 37
  209.0449 0.7 10
  210.0483 1 15
  211.0536 11.4 171
  212.0506 12 180
  213.0686 6.6 99
  214.0673 2.7 40
  216.0382 5.4 81
  217.0445 15 225
  218.0535 40.6 610
  219.0521 6.9 103
  220.0683 3.4 51
  222.047 1.2 18
  223.0419 5.7 85
  224.0504 7.9 118
  225.0571 15.8 237
  226.0686 1.8 27
  229.0471 2.8 42
  230.0414 4.7 70
  231.0597 10.1 151
  232.0558 3.6 54
  233.076 0.8 12
  236.0517 2.4 36
  237.0596 1.3 19
  238.065 7.2 108
  239.0742 0.8 12
  242.0482 3.1 46
  243.048 12.2 183
  244.0577 7.9 118
  245.0644 8.7 130
  254.0409 0.7 10
  256.0553 2.7 40
  258.0694 1.6 24
  258.0898 0.7 10
//