ACCESSION: MSBNK-Eawag-EA065809
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-014i-0920000000-2a6c0c1f08190d6bbc0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.83
  65.0386 C5H5+ 1 65.0386 0.67
  67.0544 C5H7+ 1 67.0542 2.14
  68.0495 C4H6N+ 1 68.0495 0.95
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0335 C6H5O+ 1 93.0335 0.2
  93.057 C6H7N+ 1 93.0573 -3.77
  94.0652 C6H8N+ 1 94.0651 0.47
  95.0492 C6H7O+ 1 95.0491 0.3
  109.0761 C6H9N2+ 1 109.076 1.06
  111.0441 C6H7O2+ 1 111.0441 0.13
  112.0393 C5H6NO2+ 1 112.0393 0.31
  119.0605 C7H7N2+ 1 119.0604 1.22
  120.0445 C7H6NO+ 1 120.0444 0.75
  121.0283 C7H5O2+ 1 121.0284 -0.87
  122.0965 C8H12N+ 1 122.0964 0.53
  123.0806 C8H11O+ 1 123.0804 1.37
  136.0758 C8H10NO+ 1 136.0757 0.51
  137.071 C7H9N2O+ 1 137.0709 0.3
  138.055 C7H8NO2+ 1 138.055 0.47
  139.0388 C7H7O3+ 1 139.039 -0.87
  139.0754 C8H11O2+ 1 139.0754 0.53
  140.0705 C7H10NO2+ 1 140.0706 -0.61
  151.0867 C8H11N2O+ 1 151.0866 0.93
  154.0866 C8H12NO2+ 1 154.0863 2.56
  156.0656 C7H10NO3+ 1 156.0655 0.45
  161.071 C9H9N2O+ 1 161.0709 0.07
  162.0551 C9H8NO2+ 1 162.055 0.71
  164.1072 C10H14NO+ 1 164.107 1.52
  166.0864 C9H12NO2+ 1 166.0863 0.99
  167.0702 C9H11O3+ 1 167.0703 -0.12
  179.0816 C9H11N2O2+ 1 179.0815 0.54
  180.0656 C9H10NO3+ 1 180.0655 0.28
  183.1128 C9H15N2O2+ 1 183.1128 0.14
  184.0968 C9H14NO3+ 1 184.0968 0.06
  207.113 C11H15N2O2+ 1 207.1128 0.75
  208.097 C11H14NO3+ 1 208.0968 0.67
  225.1234 C11H17N2O3+ 1 225.1234 0.23
  226.1075 C11H16NO4+ 1 226.1074 0.38
  243.134 C11H19N2O4+ 1 243.1339 0.27
  296.1858 C16H26NO4+ 1 296.1856 0.59
  313.2128 C16H29N2O4+ 1 313.2122 1.97
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  60.0444 9140.2 2
  65.0386 13002 3
  67.0544 10691.6 3
  68.0495 12494.7 3
  92.0494 17972.9 5
  93.0335 35518.7 10
  93.057 11336 3
  94.0652 136332.4 40
  95.0492 11948.1 3
  109.0761 15667 4
  111.0441 35683.8 10
  112.0393 18364.7 5
  119.0605 16441.1 4
  120.0445 518190.4 152
  121.0283 6673.2 1
  122.0965 50422.4 14
  123.0806 6579.6 1
  136.0758 290887.2 85
  137.071 205108.7 60
  138.055 103275.4 30
  139.0388 19412 5
  139.0754 56676.6 16
  140.0705 35104.5 10
  151.0867 20420.2 6
  154.0866 6862.8 2
  156.0656 5185.8 1
  161.071 34817.2 10
  162.0551 146600.6 43
  164.1072 22671.6 6
  166.0864 3391621.3 999
  167.0702 62617.1 18
  179.0816 161663 47
  180.0656 119296.9 35
  183.1128 36661.6 10
  184.0968 24616.6 7
  207.113 25842.4 7
  208.097 945613.3 278
  225.1234 428207.4 126
  226.1075 219878 64
  243.134 71620.2 21
  296.1858 37635.2 11
  313.2128 6873 2
//