ACCESSION: MSBNK-BAFG-CSL2311095920
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4j-1590000000-1f949e2c2148daaa41a1
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  57.0186 4.2 17
  83.0314 61.6 254
  89.0403 35.6 146
  101.0387 4 16
  109.0446 242.2 999
  113.0383 3.1 12
  115.0544 9.6 39
  116.0492 38.9 160
  127.0535 5.2 21
  128.0598 4.2 17
  133.0442 7.7 31
  139.053 10 41
  140.0489 36.7 151
  142.0544 6.3 25
  146.0516 3.6 14
  155.0604 2.8 11
  166.0645 12.7 52
  175.0544 3.1 12
  183.0601 7.4 30
  189.0681 4.3 17
  190.0646 10.4 42
  194.0515 6.7 27
  195.0582 7.9 32
  196.0667 2.5 10
  199.0542 5.2 21
  200.0596 11.9 49
  201.0616 6.3 25
  202.073 9.3 38
  203.073 3.2 13
  206.0501 2.6 10
  207.0593 28.8 118
  208.0561 38.8 160
  213.0686 9.9 40
  214.0655 24.8 102
  215.085 14.5 59
  218.0528 5.9 24
  219.0574 24.8 102
  220.066 36.2 149
  221.0636 54.6 225
  222.0718 2.6 10
  225.0603 5 20
  226.0647 26.6 109
  227.0725 65.9 271
  228.0798 4.7 19
  232.0554 24.1 99
  233.074 33.4 137
  234.0717 30.7 126
  235.0797 6.8 28
  238.0639 2.9 11
  240.0804 39.8 164
  241.0873 5.2 21
  244.0637 12.3 50
  245.0629 66.3 273
  246.0716 94.8 391
  247.0783 29.1 120
  258.0698 10.5 43
  259.0797 9.4 38
  260.086 9.8 40
  261.0895 3.3 13
//