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MassBank Record: MSBNK-Athens_Univ-AU206703

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)

ACCESSION: MSBNK-Athens_Univ-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
//

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