MassBank Record: AU206803

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Oseltamivir; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206803
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 313.2119 MS$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$SPLASH: splash10-014i-0900000000-b47b81a2da926f1b38a0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0601 C7H7N2+ 1 119.0604 -1.99 120.0437 C7H6NO+ 2 120.0444 -5.87 121.0281 C7H5O2+ 1 121.0284 -2.29 121.0465 C6[13]CH6NO+ 1 121.0475 -8.26 122.0959 C8H12N+ 2 122.0964 -4.24 123.0794 C8H11O+ 1 123.0804 -8.81 133.0758 C8H9N2+ 2 133.076 -1.54 134.0585 C5H10O4+ 2 134.0574 8.53 136.0748 C8H10NO+ 2 136.0757 -6.86 137.0699 C7H9N2O+ 2 137.0709 -7.85 138.0538 C7H8NO2+ 1 138.055 -8.12 138.0731 C2H10N4O3+ 1 138.0747 -11.67 138.0905 C8H12NO+ 2 138.0913 -5.87 139.0367 C7H7O3+ 1 139.039 -16.03 139.0559 C11H7+ 1 139.0542 12.36 139.0743 C8H11O2+ 1 139.0754 -7.52 140.0702 C7H10NO2+ 1 140.0706 -2.68 151.0855 C8H11N2O+ 2 151.0866 -6.99 152.0693 C8H10NO2+ 1 152.0706 -8.91 154.0851 C8H12NO2+ 1 154.0863 -7.33 155.081 C7H11N2O2+ 1 155.0815 -2.94 161.0702 C9H9N2O+ 2 161.0709 -4.59 162.0536 C9H8NO2+ 1 162.055 -8.15 163.0577 C4H9N3O4+ 2 163.0588 -6.79 164.1076 C10H14NO+ 1 164.107 3.85 166.0853 C9H12NO2+ 1 166.0863 -6.01 167.0691 C9H11O3+ 1 167.0703 -6.77 167.0889 C8[13]CH12NO2+ 1 167.0894 -2.99 168.0906 C8H12N2O2+ 2 168.0893 7.59 179.0804 C9H11N2O2+ 1 179.0815 -6.05 180.0648 C9H10NO3+ 2 180.0655 -3.91 183.1122 C9H15N2O2+ 1 183.1128 -3.54 184.0957 C9H14NO3+ 1 184.0968 -5.91 207.1141 C11H15N2O2+ 2 207.1128 6.18 208.0956 C11H14NO3+ 2 208.0968 -5.74 209.101 C11H15NO3+ 1 209.1046 -17.34 225.1218 C11H17N2O3+ 1 225.1234 -6.88 226.1068 C11H16NO4+ 2 226.1074 -2.73 227.1092 C15H15O2+ 1 227.1067 11.14 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 119.0601 964 14 120.0437 22304 334 121.0281 416 6 121.0465 1980 29 122.0959 1460 21 123.0794 732 10 133.0758 632 9 134.0585 388 5 136.0748 5420 81 137.0699 15396 230 138.0538 9216 138 138.0731 1056 15 138.0905 932 13 139.0367 1532 22 139.0559 816 12 139.0743 1544 23 140.0702 1360 20 151.0855 1276 19 152.0693 396 5 154.0851 640 9 155.081 416 6 161.0702 1616 24 162.0536 4848 72 163.0577 644 9 164.1076 372 5 166.0853 66664 999 167.0691 940 14 167.0889 6772 101 168.0906 668 10 179.0804 2196 32 180.0648 2096 31 183.1122 1728 25 184.0957 520 7 207.1141 344 5 208.0956 4076 61 209.101 508 7 225.1218 900 13 226.1068 1564 23 227.1092 500 7 //