ACCESSION: MSBNK-BAFG-CSL2311107065
RECORD_TITLE: N-desmethyl-venlafaxine; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
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$NAME: N-desmethyl-venlafaxine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₆H₂₅NO₂
CH$EXACT_MASS: 263.1885
CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
CH$LINK: CAS 149289-30-5
CH$LINK: INCHIKEY MKAFOJAJJMUXLW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 6.444 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
MS$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$SPLASH: splash10-004l-9100000000-89c600bb47b1bc22b02e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  44.0589 16.9 861
  51.028 5.7 290
  52.0361 2.8 142
  55.0585 0.5 25
  63.0497 0.6 30
  65.0424 8.1 412
  75.0254 0.4 20
  76.0337 0.7 35
  76.0449 0.6 30
  77.0408 16.9 861
  78.0484 19.6 999
  79.0566 1.9 96
  89.0396 3.2 163
  91.0556 7.6 387
  102.048 1.5 76
  103.0554 2.3 117
  106.0422 0.4 20
  107.0478 0.8 40
  115.0537 7.8 397
  121.0634 1.1 56
  127.0526 0.9 45
  128.0599 1.7 86
  131.0466 0.6 30
//