ACCESSION: MSBNK-Athens_Univ-AU212105
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.9 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$SPLASH: splash10-00di-0900000000-63812d9188d644724dc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.064 C8H9O+ 1 121.0648 -6.15
  122.0672 C7[13]CH9O+ 1 122.0682 -8.19
  123.0696 C6[13]C2H9O+ 1 123.0706 -8.13
  135.0795 C9H11O+ 1 135.0804 -6.82
  144.056 C10H8O+ 1 144.057 -6.7
  146.0953 C10H12N+ 2 146.0964 -8.05
  147.0793 C10H11O+ 1 147.0804 -7.68
  148.0744 C9H10NO+ 1 148.0757 -8.43
  158.0711 C11H10O+ 1 158.0726 -9.38
  159.0787 C11H11O+ 1 159.0804 -11
  163.0975 C10H13NO+ 1 163.0992 -10.13
  173.0947 C12H13O+ 1 173.0961 -7.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  121.064 398020 999
  122.0672 29868 74
  123.0696 2316 5
  135.0795 6960 17
  144.056 2008 5
  146.0953 2944 7
  147.0793 3544 8
  148.0744 9488 23
  158.0711 2776 6
  159.0787 2456 6
  163.0975 4680 11
  173.0947 2272 5
//