MassBank Record: AU206804

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Oseltamivir; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206804
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; CE: 40 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 2068

CH$NAME: Oseltamivir CH$NAME: ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H28N2O4 CH$EXACT_MASS: 312.2049074 CH$SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: CHEBI 7798 CH$LINK: KEGG C08092 CH$LINK: PUBCHEM CID:65028 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N CH$LINK: CHEMSPIDER 58540 CH$LINK: COMPTOX DTXSID9044291
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 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$FOCUSED_ION: BASE_PEAK 313.2121 MS$FOCUSED_ION: PRECURSOR_M/Z 313.2122 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$SPLASH: splash10-01bi-0900000000-e54a66b05b36ac125c76 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0589 C4H9NO3+ 2 119.0577 10.27 120.0435 C7H6NO+ 2 120.0444 -7.17 121.0277 C7H5O2+ 1 121.0284 -6.19 121.0469 C6[13]CH6NO+ 1 121.0475 -4.96 122.059 C7H8NO+ 2 122.06 -8.6 122.0955 C8H12N+ 2 122.0964 -7.51 123.079 C8H11O+ 1 123.0804 -11.91 126.0535 C6H8NO2+ 1 126.055 -11.83 133.0748 C8H9N2+ 2 133.076 -9.01 134.0591 C8H8NO+ 2 134.06 -7.15 136.0744 C8H10NO+ 2 136.0757 -9.14 137.0465 C7H7NO2+ 1 137.0471 -4.32 137.0695 C4H11NO4+ 2 137.0683 8.89 138.0536 C7H8NO2+ 1 138.055 -10.08 138.0737 C4H12NO4+ 1 138.0761 -17.5 138.0902 C8H12NO+ 2 138.0913 -8.23 139.0385 C7H7O3+ 1 139.039 -3.69 139.0573 C2H9N3O4+ 1 139.0588 -10.42 139.0746 C8H11O2+ 1 139.0754 -5.33 151.0845 C5H13NO4+ 2 151.0839 3.71 152.0703 C8H10NO2+ 1 152.0706 -2.13 154.085 C8H12NO2+ 1 154.0863 -8.21 155.0783 C4H13NO5+ 2 155.0788 -3.07 161.0702 C9H9N2O+ 2 161.0709 -4.5 162.0538 C9H8NO2+ 1 162.055 -7.43 163.0579 C4H9N3O4+ 2 163.0588 -5.29 166.0851 C9H12NO2+ 1 166.0863 -7.09 167.0889 C8[13]CH12NO2+ 1 167.0894 -2.99 179.082 C9H11N2O2+ 2 179.0815 3 180.0651 C9H10NO3+ 2 180.0655 -2.55 183.1123 C9H15N2O2+ 1 183.1128 -2.49 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 119.0589 1180 50 120.0435 22568 974 121.0277 356 15 121.0469 1472 63 122.059 356 15 122.0955 420 18 123.079 508 21 126.0535 412 17 133.0748 568 24 134.0591 648 27 136.0744 1588 68 137.0465 1736 74 137.0695 10888 469 138.0536 11696 504 138.0737 1084 46 138.0902 900 38 139.0385 556 23 139.0573 796 34 139.0746 380 16 151.0845 308 13 152.0703 340 14 154.085 324 13 155.0783 456 19 161.0702 888 38 162.0538 2184 94 163.0579 300 12 166.0851 23144 999 167.0889 2272 98 179.082 480 20 180.0651 660 28 183.1123 388 16 //