ACCESSION: MSBNK-BAFG-CSL2311108265
RECORD_TITLE: N-desmethyl-citalopram; LC-ESI-QTOF; MS2; 35 V
DATE: 2023.11.10
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$NAME: N-desmethyl-citalopram
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₉H₁₉FN₂O
CH$EXACT_MASS: 310.1481
CH$SMILES: CNCCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
CH$IUPAC: InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3
CH$LINK: CAS 62498-67-3
CH$LINK: INCHIKEY PTJADDMMFYXMMG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$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 7.73 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 311.1555
MS$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$SPLASH: splash10-0a4i-0950000000-49dcd59f1f8add4a79ab
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  56.0473 0.34 0
  57.0296 2.02 2
  58.0607 1.51 1
  59.0229 0.93 0
  68.0446 0.42 0
  70.0595 5.55 5
  71.0684 0.5 0
  83.0231 5.3 5
  89.0323 3.62 3
  90.0263 0.17 0
  95.0274 0.59 0
  97.0383 1.6 1
  101.0361 0.93 0
  103.0481 2.52 2
  107.0303 0.25 0
  109.0418 999 999
  109.1008 0.5 0
  109.1519 0.42 0
  110.0427 9.93 9
  110.098 0.25 0
  113.033 1.09 1
  115.0514 2.44 2
  116.043 176.78 176
  117.047 2.36 2
  118.0553 0.5 0
  121.0398 6.82 6
  122.036 0.17 0
  123.0155 7.49 7
  125.0365 2.52 2
  126.0321 0.25 0
  127.0486 2.95 2
  128.0564 2.61 2
  129.0639 9.26 9
  130.0625 6.56 6
  130.996 1.35 1
  133.0335 5.55 5
  134.0342 0.42 0
  134.9949 0.34 0
  135.0518 2.69 2
  136.0513 1.18 1
  137.0677 1.85 1
  138.0657 0.59 0
  139.0496 2.86 2
  140.0459 16.83 16
  141.0458 1.35 1
  142.0581 6.23 6
  143.0652 0.42 0
  144.035 7.4 7
  145.0445 0.67 0
  146.0484 3.03 3
  147.0511 4.38 4
  151.0548 0.34 0
  152.0421 0.25 0
  153.0559 1.43 1
  154.059 17 17
  155.056 1.26 1
  156.0751 18.85 18
  157.0739 3.11 3
  158.0617 1.77 1
  159.0526 5.55 5
  161.0771 1.18 1
  162.0677 1.35 1
  164.0582 0.17 0
  166.0609 67.48 67
  167.0716 1.6 1
  168.0268 0.17 0
  168.0805 4.04 4
  169.068 1.94 1
  170.0486 1.01 1
  171.091 0.67 0
  173.1013 0.34 0
  187.0488 0.5 0
  191.0661 0.42 0
  196.0581 2.19 2
  201.0558 0.76 0
  202.0715 4.21 4
  210.065 0.42 0
  211.0593 0.42 0
  215.0823 25.33 25
  216.0719 3.62 3
  220.0584 16.58 16
  221.0593 66.39 66
  222.0681 32.9 32
  223.0848 2.69 2
  225.0631 1.18 1
  226.064 3.28 3
  227.0671 49.98 49
  230.0955 0.67 0
  233.075 13.88 13
  234.0705 190.16 190
  235.0854 33.4 33
  236.091 13.38 13
  238.0679 14.72 14
  240.0763 14.3 14
  241.0866 14.98 14
  242.0932 38.96 38
  243.0902 1.09 1
  245.0666 12.12 12
  246.0756 29.45 29
  247.0747 117.38 117
  250.1023 17.67 17
  260.0783 20.02 20
  261.0933 22.47 22
  262.1042 152.38 152
  265.118 0.5 0
  273.1352 0.76 0
  293.1396 28.36 28
  294.1526 1.01 1
  311.1555 2.69 2
//