ACCESSION: MSBNK-BAFG-CSL2311093580
RECORD_TITLE: N,O-didesmethyl-venlafaxine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4i-4900000000-ed05e7123568e3c42e4a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  44.059 77.4 454
  55.0581 2.2 12
  67.0577 1.8 10
  69.0718 2.4 14
  77.0409 45.8 268
  79.0563 35.1 205
  81.0718 14.8 86
  91.055 14 82
  103.0534 9.9 58
  105.0696 48.4 283
  107.0494 170.3 999
  115.0532 15.3 89
  116.0615 3.2 18
  117.0683 4.1 24
  121.0634 4.9 28
  127.0522 8.2 48
  129.0683 2 11
  131.0484 6 35
  131.0849 3.9 22
  133.0641 43 252
  134.0588 2 11
  135.0664 8 46
  141.0692 7.7 45
  144.0563 13 76
  145.0635 10.9 63
  159.079 7.1 41
//