ACCESSION: MSBNK-Athens_Univ-AU212102
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 294.2066
MS$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$SPLASH: splash10-00di-0930000000-fa86bdda633ecfbceb1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0643 C8H9O+ 1 121.0648 -4.45
  122.0678 C7[13]CH9O+ 1 122.0682 -3.28
  135.0796 C9H11O+ 1 135.0804 -6.2
  147.0796 C10H11O+ 1 147.0804 -5.7
  163.0982 C10H13NO+ 1 163.0992 -5.75
  178.1221 C11H16NO+ 1 178.1226 -3.1
  179.1251 C6H17N3O3+ 2 179.1264 -7.65
  215.1427 C15H19O+ 1 215.143 -1.5
  216.1457 C10H20N2O3+ 2 216.1468 -5.11
  233.1531 C15H21O2+ 1 233.1536 -2.2
  294.2068 C17H28NO3+ 1 294.2064 1.4
  295.2097 C16[13]CH28NO3+ 1 295.2097 0
  296.2124 C15[13]C2H28NO3+ 1 296.2123 0.34
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  121.0643 994096 999
  122.0678 74008 74
  135.0796 23084 23
  147.0796 9688 10
  163.0982 5252 5
  178.1221 90164 90
  179.1251 11024 11
  215.1427 70104 70
  216.1457 10608 10
  233.1531 27108 27
  294.2068 322908 324
  295.2097 51004 51
  296.2124 5504 5
//