ACCESSION: MSBNK-Athens_Univ-AU206704
RECORD_TITLE: Oseltamivir-carboxylate; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 285.1804
MS$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$SPLASH: splash10-000i-0900000000-6a55d96635b66f8c6405
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0441 C7H6NO+ 1 120.0444 -2.2
  121.0462 C2H7N3O3+ 1 121.0482 -16.83
  134.0601 C8H8NO+ 1 134.06 0.34
  137.0702 C7H9N2O+ 2 137.0709 -5.14
  138.0541 C7H8NO2+ 1 138.055 -6.46
  139.0565 C6[13]CH8NO2+ 1 139.0581 -11.51
  156.0637 C7H10NO3+ 1 156.0655 -11.63
  162.0551 C9H8NO2+ 1 162.055 1.06
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  120.0441 3088 579
  121.0462 468 87
  134.0601 308 57
  137.0702 1784 334
  138.0541 5328 999
  139.0565 496 93
  156.0637 380 71
  162.0551 512 96
//