MassBank Record: AU208501

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Tramadol N-Oxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU208501
RECORD_TITLE: Tramadol N-Oxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2085

CH$NAME: Tramadol N-Oxide CH$NAME: 1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H25NO3 CH$EXACT_MASS: 279.1834437 CH$SMILES: COC1=CC=CC(=C1)C1(O)CCCCC1C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3 CH$LINK: CAS 147441-56-3 CH$LINK: PUBCHEM CID:22016064 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10751867
AC$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 10 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min AC$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 280.1908 MS$FOCUSED_ION: PRECURSOR_M/Z 280.1907 MS$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: splash10-001i-0090000000-7458366739e345f837de PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 135.043 C8H7O2+ 1 135.0441 -7.52 201.1268 C14H17O+ 1 201.1274 -2.98 262.1797 C16H24NO2+ 1 262.1802 -1.58 263.1832 C15[13]CH24NO2+ 1 263.1834 -0.76 280.191 C16H26NO3+ 1 280.1907 0.94 281.1941 C15[13]CH26NO3+ 1 281.194 0.36 282.1962 C14[13]C2H26NO3+ 1 282.1966 -1.42 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 135.043 10324 5 201.1268 12064 7 262.1797 189240 105 263.1832 29840 17 280.191 1799660 999 281.1941 286468 159 282.1962 22940 13 //