ACCESSION: MSBNK-Athens_Univ-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
//