ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00827
RECORD_TITLE: O-desmethylvenlafaxine; 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$NAME: O-desmethylvenlafaxine
CH$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
CH$LINK: COMPTOX DTXSID40869118
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 262.18125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-014i-0900000000-529d7fb237a99866f0b4
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  93.0343 795 20
  119.0501 40004 999
  143.0493 947 24
  157.0659 286 7
  158.0738 1844 46
  185.0971 6919 173
  186.1049 2097 52
  187.1128 1771 44
//