MassBank Record: TUE00822



 O-desmethylvenlafaxine; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00822
RECORD_TITLE: O-desmethylvenlafaxine; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: O-desmethylvenlafaxine CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H25NO2 CH$EXACT_MASS: 263.18853 CH$SMILES: CN(C)CC(c1ccc(cc1)O)C2(CCCCC2)O CH$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$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 111300
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 264.19581 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0a4i-9100000000-e80f225fbf61adb457b7 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 46.0648 3084 12 58.0652 250144 999 107.0491 17017 68 133.0645 12290 49 145.0644 2573 10 159.0803 4448 18 201.1275 7269 29 246.1854 6961 28 //