ACCESSION: MSBNK-Eawag-EA065814
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-004i-0090000000-f5e9b54d2909b3aff88d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0654 C6H8N+ 1 94.0651 2.49
  120.0445 C7H6NO+ 1 120.0444 1.08
  136.0757 C8H10NO+ 1 136.0757 0.07
  137.0708 C7H9N2O+ 1 137.0709 -0.87
  140.0707 C7H10NO2+ 1 140.0706 0.82
  162.055 C9H8NO2+ 1 162.055 0.28
  166.0863 C9H12NO2+ 1 166.0863 0.51
  179.0815 C9H11N2O2+ 1 179.0815 -0.02
  180.0656 C9H10NO3+ 1 180.0655 0.5
  208.097 C11H14NO3+ 1 208.0968 0.87
  225.1235 C11H17N2O3+ 1 225.1234 0.67
  226.1074 C11H16NO4+ 1 226.1074 -0.06
  243.1339 C11H19N2O4+ 1 243.1339 -0.1
  296.1856 C16H26NO4+ 1 296.1856 -0.12
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  94.0654 3922 1
  120.0445 9744.4 2
  136.0757 12734.7 3
  137.0708 6481.6 1
  140.0707 4791.9 1
  162.055 19740.5 5
  166.0863 410601.5 114
  179.0815 42645.3 11
  180.0656 4840.5 1
  208.097 895483.3 250
  225.1235 3569616.6 999
  226.1074 17321.3 4
  243.1339 286303.5 80
  296.1856 376950.3 105
//