MassBank Record: AU206805

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Oseltamivir; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206805
RECORD_TITLE: Oseltamivir; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 313.212 MS$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$SPLASH: splash10-00dr-0900000000-a088a5ae7a49e423f645 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0597 C7H7N2+ 2 119.0604 -5.76 120.0435 C7H6NO+ 2 120.0444 -7.09 121.0472 C6[13]CH6NO+ 1 121.0483 -9.12 133.0753 C8H9N2+ 2 133.076 -5.24 134.0591 C8H8NO+ 2 134.06 -7.08 137.0459 C7H7NO2+ 1 137.0471 -8.9 137.0698 C7H9N2O+ 2 137.0709 -8.25 138.0541 C7H8NO2+ 1 138.055 -6.33 138.074 C4H12NO4+ 1 138.0761 -15.34 138.0901 C8H12NO+ 2 138.0913 -9.26 139.0577 C6[13]CH8NO2+ 1 139.0581 -2.88 152.0696 C8H10NO2+ 1 152.0706 -6.89 162.0527 C9H8NO2+ 1 162.055 -14.1 166.0848 C9H12NO2+ 1 166.0863 -8.69 167.0888 C8[13]CH12NO2+ 1 167.0894 -3.39 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 119.0597 1264 99 120.0435 12724 999 121.0472 1296 101 133.0753 392 30 134.0591 488 38 137.0459 2064 162 137.0698 3880 304 138.0541 7684 603 138.074 576 45 138.0901 736 57 139.0577 804 63 152.0696 328 25 162.0527 536 42 166.0848 3880 304 167.0888 504 39 //