ACCESSION: MSBNK-BAFG-CSL2311093572
RECORD_TITLE: N,O-didesmethyl-venlafaxine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-3900000000-eaed8f9ae7b7a47124b7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  42.0416 2.3 12
  44.0592 101.7 561
  67.0577 2.3 12
  69.0731 6.3 34
  77.042 17.7 97
  79.0567 21.2 117
  81.0716 16.5 91
  91.0559 8.3 45
  93.0701 2.1 11
  103.0537 4.2 23
  105.0705 36.2 199
  107.0502 181 999
  115.0537 5.9 32
  117.0684 3.5 19
  121.0647 8.9 49
  127.0538 5.2 28
  131.0481 5.4 29
  131.0848 6.7 36
  133.0654 104.4 576
  135.0677 8.7 48
  141.0694 7.7 42
  144.0571 7.8 43
  145.0647 27 149
  147.0787 2.9 16
  149.0821 3 16
  150.0907 4 22
  159.0807 30.2 166
//