MassBank Record: AU208504

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Tramadol N-Oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU208504
RECORD_TITLE: Tramadol N-Oxide; LC-ESI-QTOF; MS2; CE: 40 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 40 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: splash10-000i-0900000000-d2cfbdb64aeb4b102d58 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0538 C9H7+ 1 115.0542 -3.57 116.0603 C9H8+ 1 116.0621 -15.25 117.0692 C9H9+ 1 117.0699 -5.52 121.0641 C8H9O+ 1 121.0648 -5.75 122.0677 C7[13]CH9O+ 1 122.0682 -4.1 127.0533 C10H7+ 1 127.0542 -7.61 128.0613 C10H8+ 1 128.0621 -5.99 129.0688 C10H9+ 1 129.0699 -8.09 130.0746 C5H10N2O2+ 1 130.0737 6.98 131.0481 C9H7O+ 1 131.0491 -8.3 132.0561 C9H8O+ 1 132.057 -6.66 133.0635 C9H9O+ 1 133.0648 -9.88 135.0433 C8H7O2+ 1 135.0441 -5.25 135.0794 C9H11O+ 1 135.0804 -7.79 136.0466 C3H8N2O4+ 1 136.0479 -9.56 136.083 C4H12N2O3+ 1 136.0842 -9.23 137.0481 C7H7NO2+ 1 137.0471 7.16 137.059 C8H9O2+ 1 137.0597 -5.23 141.0689 C11H9+ 1 141.0699 -6.73 142.0756 C11H10+ 1 142.0777 -14.82 143.0849 C11H11+ 1 143.0855 -4.12 146.0703 C10H10O+ 1 146.0726 -15.99 147.0797 C10H11O+ 1 147.0804 -5.08 148.0827 C5H12N2O3+ 1 148.0842 -10.45 149.0228 C8H5O3+ 1 149.0233 -3.83 155.0592 C7H9NO3+ 1 155.0577 9.54 157.0638 C11H9O+ 1 157.0648 -6.58 161.0934 C11H13O+ 1 161.0961 -16.78 163.0744 C10H11O2+ 1 163.0754 -6.13 169.0746 C8H11NO3+ 1 169.0733 7.68 169.1005 C13H13+ 1 169.1012 -4.18 171.0798 C12H11O+ 1 171.0804 -3.97 172.087 C12H12O+ 1 172.0883 -7.44 173.0951 C12H13O+ 1 173.0961 -5.78 174.0989 C7H14N2O3+ 1 174.0999 -5.97 175.1097 C12H15O+ 1 175.1117 -11.9 184.0873 C13H12O+ 1 184.0883 -5.06 186.1027 C13H14O+ 1 186.1039 -6.39 199.111 C14H15O+ 1 199.1117 -3.71 201.1267 C14H17O+ 1 201.1274 -3.31 202.1297 C13[13]CH17O+ 1 202.1308 -5.44 262.1798 C16H24NO2+ 1 262.1802 -1.32 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 115.0538 4228 25 116.0603 1180 7 117.0692 1180 7 121.0641 54908 334 122.0677 4976 30 127.0533 1460 8 128.0613 5924 36 129.0688 7040 42 130.0746 1224 7 131.0481 3928 23 132.0561 1968 11 133.0635 2136 13 135.0433 163936 999 135.0794 9316 56 136.0466 13460 82 136.083 1060 6 137.0481 920 5 137.059 1052 6 141.0689 3152 19 142.0756 1604 9 143.0849 924 5 146.0703 6136 37 147.0797 16920 103 148.0827 2168 13 149.0228 2524 15 155.0592 1800 10 157.0638 1960 11 161.0934 4008 24 163.0744 1092 6 169.0746 896 5 169.1005 916 5 171.0798 3556 21 172.087 5696 34 173.0951 12584 76 174.0989 1296 7 175.1097 1328 8 184.0873 1064 6 186.1027 3324 20 199.111 1088 6 201.1267 11268 68 202.1297 1956 11 262.1798 1448 8 //