MassBank Record: TUE00813



 Venlafaxine; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00813
RECORD_TITLE: Venlafaxine; LC-ESI-QTOF; MS2; CE: 40.0V; [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$NAME: Venlafaxine CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H27NO2 CH$EXACT_MASS: 277.20418 CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5454
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$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$FOCUSED_ION: PRECURSOR_M/Z 278.21146 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0a4i-9200000000-2300decf19900a1b84e4 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 58.0652 240068 999 77.0385 3689 15 79.0541 4825 20 81.0697 5101 21 91.0541 18015 75 121.0646 48305 201 147.0804 9081 38 158.0725 2647 11 159.0804 2996 12 173.0958 2774 12 //