ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-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 (Level 1)

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
CH$LINK: COMPTOX DTXSID6023737
CH$LINK: PUBCHEM CID:5656

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
//