ACCESSION: MSBNK-BAFG-CSL2311093586
RECORD_TITLE: N,O-didesmethyl-venlafaxine; LC-ESI-QTOF; MS2; 30 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$NAME: N,O-didesmethyl-venlafaxine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1729
CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
CH$LINK: CAS 135308-74-6
CH$LINK: INCHIKEY MMSWXJSQCAEDLK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 5.659 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$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$SPLASH: splash10-0a5c-3910000000-6ce9ae07fd83cc8e898b
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  44.0592 151.4 914
  69.0722 5.8 35
  77.0406 4.6 27
  79.0555 7.7 46
  81.071 15.1 91
  91.0538 4.8 29
  93.0702 1.7 10
  105.0687 10.4 62
  107.0492 154.2 931
  115.0541 1.9 11
  119.0481 3.5 21
  121.0636 10 60
  131.0478 4.6 27
  131.084 2.9 17
  133.0643 165.3 999
  135.0666 4.8 29
  141.0687 2.4 14
  144.0556 1.8 10
  145.0639 40.6 245
  147.0796 2.6 15
  149.0852 1.9 11
  150.0897 9.7 58
  159.0799 56.4 340
  173.094 5.1 30
  201.1268 44.6 269
  232.1691 14.6 88
//