MassBank Record: AU206701

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Oseltamivir-carboxylate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206701
RECORD_TITLE: Oseltamivir-carboxylate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 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$FOCUSED_ION: BASE_PEAK 150.1114 MS$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$SPLASH: splash10-00kk-0980000000-5240c92086a08fed68aa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 137.07 C7H9N2O+ 2 137.0709 -7.21 138.0535 C7H8NO2+ 1 138.055 -10.83 139.0573 C6[13]CH8NO2+ 1 139.0581 -5.75 179.0822 C9H11N2O2+ 2 179.0815 3.67 180.0641 C9H10NO3+ 1 180.0655 -7.65 197.0909 C9H13N2O3+ 1 197.0921 -5.84 198.0762 C9H12NO4+ 2 198.0761 0.41 198.0935 C8[13]CH13N2O3+ 1 198.096 -12.24 215.1015 C9H15N2O4+ 1 215.1026 -5.34 216.1042 C13H14NO2+ 1 216.1019 10.64 268.1523 C14H22NO4+ 1 268.1543 -7.42 269.1424 C14H21O5+ 2 269.1384 14.88 269.1575 C14H23NO4+ 1 269.1622 -17.19 285.18 C14H25N2O4+ 1 285.1809 -3.25 286.1836 C13[13]CH25N2O4+ 1 286.184 -1.4 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 137.07 328 26 138.0535 2708 221 139.0573 312 25 179.0822 376 30 180.0641 4056 332 197.0909 12192 999 198.0762 1700 139 198.0935 1464 119 215.1015 6232 510 216.1042 920 75 268.1523 2048 167 269.1424 356 29 269.1575 432 35 285.18 9188 752 286.1836 2288 187 //