MassBank Record: AU206801

Home Search Record Index Data Privacy Imprint


Oseltamivir; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU206801
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.06
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 6.9 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$FOCUSED_ION: BASE_PEAK 313.2129 MS$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$SPLASH: splash10-01t9-0193000000-f5d60d35ef59bb0d3d88 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0435 C7H6NO+ 2 120.0444 -7.07 136.0748 C8H10NO+ 2 136.0757 -6.72 137.0713 C7H9N2O+ 1 137.0709 2.79 140.0701 C7H10NO2+ 1 140.0706 -3.38 162.0536 C9H8NO2+ 1 162.055 -8.61 166.0856 C9H12NO2+ 1 166.0863 -4 167.0887 C8[13]CH12NO2+ 1 167.0902 -8.92 179.0807 C9H11N2O2+ 1 179.0815 -4.55 180.0649 C9H10NO3+ 2 180.0655 -3.42 208.0967 C11H14NO3+ 2 208.0968 -0.44 209.0992 C10[13]CH14NO3+ 1 209.1 -3.83 210.102 C14[13]CH13O+ 1 210.1 9.56 225.1234 C11H17N2O3+ 2 225.1234 0.36 226.1076 C11H16NO4+ 2 226.1074 0.94 226.1264 C10[13]CH17N2O3+ 1 226.1264 0 227.1288 C9[13]C2H17N2O3+ 1 227.1286 0.88 243.1338 C11H19N2O4+ 2 243.1339 -0.59 244.1377 C10[13]CH19N2O4+ 1 244.1378 -0.61 296.1862 C16H26NO4+ 1 296.1856 1.89 297.1893 C15[13]CH26NO4+ 1 297.1895 -0.8 313.2125 C16H29N2O4+ 1 313.2122 1.14 314.2153 C15[13]CH29N2O4+ 1 314.2153 0 315.2184 C14[13]C2H29N2O4+ 1 315.2178 1.9 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 120.0435 2564 12 136.0748 2260 10 137.0713 1628 7 140.0701 1380 6 162.0536 1716 8 166.0856 53672 253 167.0887 6000 28 179.0807 5268 24 180.0649 1516 7 208.0967 98508 465 209.0992 13360 63 210.102 1256 5 225.1234 211376 999 226.1076 5308 25 226.1264 25296 119 227.1288 2324 10 243.1338 33644 159 244.1377 4496 21 296.1862 16476 77 297.1893 2984 14 313.2125 143588 678 314.2153 26592 126 315.2184 2848 13 //