ACCESSION: MSBNK-Eawag-EA065802
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 658

CH$NAME: Oseltamivir
CH$NAME: (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid ethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₈N₂O₄
CH$EXACT_MASS: 312.2049
CH$SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.2132
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-07fr-0393000000-c4ca6313b8a95857501f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.065 C6H8N+ 1 94.0651 -1.02
  120.0444 C7H6NO+ 1 120.0444 0.25
  122.0965 C8H12N+ 1 122.0964 0.36
  136.0759 C8H10NO+ 1 136.0757 1.17
  137.0712 C7H9N2O+ 1 137.0709 1.83
  138.0543 C7H8NO2+ 1 138.055 -4.53
  140.0706 C7H10NO2+ 1 140.0706 -0.11
  162.0549 C9H8NO2+ 1 162.055 -0.09
  166.0865 C9H12NO2+ 1 166.0863 1.47
  179.0816 C9H11N2O2+ 1 179.0815 0.76
  208.097 C11H14NO3+ 1 208.0968 1.06
  225.1235 C11H17N2O3+ 1 225.1234 0.49
  226.108 C11H16NO4+ 1 226.1074 2.81
  243.1342 C11H19N2O4+ 1 243.1339 0.93
  296.1857 C16H26NO4+ 1 296.1856 0.29
  313.2127 C16H29N2O4+ 1 313.2122 1.71
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  94.065 23177.5 6
  120.0444 85315.7 25
  122.0965 12447.6 3
  136.0759 93971.3 27
  137.0712 34549.7 10
  138.0543 15681.4 4
  140.0706 22061.3 6
  162.0549 75410.2 22
  166.0865 2162825.9 635
  179.0816 97557.4 28
  208.097 2074744 610
  225.1235 3397386.1 999
  226.108 105311.7 30
  243.1342 569840.3 167
  296.1857 449936.9 132
  313.2127 2483516.2 730
//