ACCESSION: MSBNK-BAFG-CSL2311109333
RECORD_TITLE: O-desmethyl-venlafaxine; LC-ESI-QTOF; MS2; 140 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$NAME: O-desmethyl-venlafaxine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₆H₂₅NO₂
CH$EXACT_MASS: 263.1885
CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
CH$LINK: CAS 93413-62-8
CH$LINK: INCHIKEY KYYIDSXMWOZKMP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 5.367 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$SPLASH: splash10-0a6u-9000000000-ef4821d26ced00e657ea
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  42.0488 8.3 564
  43.0315 0.5 33
  43.0564 1.6 108
  44.0648 0.7 47
  55.027 0.7 47
  56.0577 0.4 27
  58.0751 14.7 999
  65.0459 3.5 237
  66.0526 0.5 33
  74.0214 1 67
  75.027 1.2 81
  77.0442 12 815
  79.0596 1 67
  89.043 1.5 101
  91.0581 1.7 115
  102.0461 0.4 27
  115.0543 1.4 95
//