MassBank Record: AU150202

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Venlafaxine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU150202
RECORD_TITLE: Venlafaxine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 1502

CH$NAME: Venlafaxine CH$NAME: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H27NO2 CH$EXACT_MASS: 277.2041791 CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: CHEBI 9943 CH$LINK: KEGG C07187 CH$LINK: PUBCHEM CID:5656 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5454 CH$LINK: COMPTOX DTXSID6023737
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 6.2 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$FOCUSED_ION: BASE_PEAK 278.2121 MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115 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$SPLASH: splash10-004i-0090000000-182f1032c3f72220679d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.064 C8H9O+ 1 121.0648 -6.55 122.0674 C3H10N2O3+ 1 122.0686 -10.18 132.0559 C9H8O+ 1 132.057 -8.41 135.0793 C9H11O+ 1 135.0804 -8.13 147.0794 C10H11O+ 1 147.0804 -6.78 148.0827 C5H12N2O3+ 1 148.0842 -10.39 152.1421 C10H18N+ 1 152.1434 -8.12 159.0793 C11H11O+ 1 159.0804 -7.34 160.0831 C6H12N2O3+ 1 160.0842 -7.38 173.0951 C12H13O+ 1 173.0961 -5.85 174.0992 C7H14N2O3+ 2 174.0999 -4.27 177.114 C11H15NO+ 1 177.1148 -4.4 178.1207 C11H16NO+ 1 178.1226 -10.66 183.1159 C14H15+ 1 183.1168 -5.01 189.1258 C13H17O+ 1 189.1274 -8.2 215.1427 C15H19O+ 1 215.143 -1.81 216.1457 C10H20N2O3+ 2 216.1468 -5.08 217.151 C13[13]C2H19O+ 1 217.1503 3.32 260.2006 C17H26NO+ 1 260.2009 -0.95 261.2038 C16[13]CH26NO+ 1 261.2048 -3.65 262.207 C16H26N2O+ 2 262.204 11.67 278.2126 C17H28NO2+ 1 278.2115 3.95 279.2154 C16[13]CH28NO2+ 1 279.2147 2.51 280.2179 C15[13]C2H28NO2+ 1 280.2176 1.07 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 121.064 147456 301 122.0674 13116 26 132.0559 3016 6 135.0793 8924 18 147.0794 92908 189 148.0827 9844 20 152.1421 8592 17 159.0793 24788 50 160.0831 2900 5 173.0951 29928 61 174.0992 4036 8 177.114 4484 9 178.1207 7712 15 183.1159 3912 7 189.1258 2580 5 215.1427 352016 718 216.1457 40340 82 217.151 2936 5 260.2006 489344 999 261.2038 70624 144 262.207 4536 9 278.2126 2515148 999 279.2154 661552 263 280.2179 48176 19 //