MassBank Record: TUE00826

Home Search Record Index

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)

ACCESSION: TUE00826
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 (Level 1)

CH$NAME: O-desmethylvenlafaxine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.1885300000000142972567118704319000244140625
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$LINK: CHEMSPIDER 111300
CH$LINK: COMPTOX DTXSID40869118
CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:125017

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 262.18125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-03y0-0960000000-0219d7d7ea1a46c8cfdf
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  93.0344 391 13
  119.0501 22714 768
  158.0735 556 19
  164.1079 944 32
  185.0973 872 29
  186.1048 23578 797
  187.1124 615 21
  203.1072 422 14
  204.1155 2816 95
  244.1703 466 16
  262.1812 29548 999
//