ACCESSION: MSBNK-BAFG-CSL2311093577
RECORD_TITLE: N,O-didesmethyl-venlafaxine; 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$NAME: N,O-didesmethyl-venlafaxine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-0a6u-8900000000-8e75f5badd2ed4a54425
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  42.0422 2.6 19
  44.059 77.5 570
  51.0283 2.4 17
  53.0437 1.6 11
  55.0575 1.8 13
  65.0416 2.4 17
  67.057 1.9 13
  77.0416 82.7 609
  79.0564 42.4 312
  81.071 10.8 79
  91.0551 15.9 117
  94.0419 1.8 13
  103.0543 13.3 97
  105.0697 34 250
  107.0496 135.6 999
  115.0539 20.5 151
  116.0603 3.5 25
  117.0684 3.3 24
  120.0572 1.5 11
  121.0656 2.4 17
  127.0536 8.5 62
  128.0611 1.7 12
  129.069 1.8 13
  131.0492 5.7 41
  132.0555 1.7 12
  133.0634 11.5 84
  134.0598 3 22
  135.0671 3.9 28
  141.0693 4.3 31
  144.056 10 73
  145.0637 4.7 34
  159.0802 1.6 11
//