MassBank Record: AU206703

Home Search Record Index Data Privacy Imprint


Oseltamivir-carboxylate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU206703
RECORD_TITLE: Oseltamivir-carboxylate; 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 2067

CH$NAME: Oseltamivir-carboxylate CH$NAME: Oseltamivir acid CH$NAME: (3R,4R,5S)-4-acetamido-5-azaniumyl-3-pentan-3-yloxycyclohexene-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H24N2O4 CH$EXACT_MASS: 284.1736072 CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: CHEBI 73139 CH$LINK: PUBCHEM CID:449381 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N CH$LINK: CHEMSPIDER 395929 CH$LINK: COMPTOX DTXSID50171996
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 4.6 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$FOCUSED_ION: BASE_PEAK 150.1112 MS$FOCUSED_ION: PRECURSOR_M/Z 285.1809 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$SPLASH: splash10-000i-0900000000-8d92e077e1a1f6f7faad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0604 C7H7N2+ 1 119.0604 0.57 120.0432 C7H6NO+ 2 120.0444 -9.63 121.0305 C7H5O2+ 1 121.0284 17.19 121.0468 C6[13]CH6NO+ 1 121.0475 -5.78 137.0698 C7H9N2O+ 2 137.0709 -8.08 138.0543 C7H8NO2+ 1 138.055 -4.94 139.0393 C7H7O3+ 2 139.039 2.46 139.058 C6[13]CH8NO2+ 1 139.0581 -0.72 155.0805 C7H11N2O2+ 1 155.0815 -6.5 156.0643 C7H10NO3+ 1 156.0655 -7.65 161.0701 C9H9N2O+ 2 161.0709 -5.41 162.0537 C9H8NO2+ 1 162.055 -7.73 180.064 C9H10NO3+ 1 180.0655 -8.35 197.0911 C9H13N2O3+ 1 197.0921 -5.15 198.0756 C9H12NO4+ 2 198.0761 -2.32 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 119.0604 408 32 120.0432 3784 297 121.0305 316 24 121.0468 308 24 137.0698 3092 243 138.0543 12700 999 139.0393 480 37 139.058 1028 80 155.0805 424 33 156.0643 592 46 161.0701 332 26 162.0537 1120 88 180.064 1468 115 197.0911 432 33 198.0756 1656 130 //