ACCESSION: MSBNK-Athens_Univ-AU212103
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2121

CH$NAME: Venlafaxine N-Oxide
CH$NAME: SCHEMBL3276808
CH$NAME: 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₃
CH$EXACT_MASS: 293.1990937
CH$SMILES: OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[O-])CCCCC1
CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS 1094598-37-4
CH$LINK: PUBCHEM CID:76559643
CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90891489

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 294.2062
MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0900000000-beecde44e288e543b9f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0642 C8H9O+ 1 121.0648 -5.27
  122.0676 C7[13]CH9O+ 1 122.0682 -4.92
  135.0794 C9H11O+ 1 135.0804 -7.4
  147.0794 C10H11O+ 1 147.0804 -7.1
  159.0791 C11H11O+ 1 159.0804 -8.55
  173.0949 C12H13O+ 1 173.0961 -7.1
  178.1215 C11H16NO+ 1 178.1226 -6.18
  179.1248 C10[13]CH16NO+ 1 179.1259 -6.14
  215.1423 C15H19O+ 1 215.143 -3.2
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.0642 979276 999
  122.0676 73344 74
  135.0794 28168 29
  147.0794 21108 22
  159.0791 7868 8
  173.0949 9424 10
  178.1215 42672 43
  179.1248 5996 6
  215.1423 18316 19
//