ACCESSION: MSBNK-Eawag-EA065811
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00y3-3900000000-0c790adae380f41f557a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.16
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0542 C5H7+ 1 67.0542 0.35
  68.0495 C4H6N+ 1 68.0495 0.36
  77.0385 C6H5+ 1 77.0386 -0.86
  80.0496 C5H6N+ 1 80.0495 1.05
  82.0651 C5H8N+ 1 82.0651 -0.19
  83.0491 C5H7O+ 1 83.0491 -0.5
  92.0495 C6H6N+ 1 92.0495 0.26
  93.0335 C6H5O+ 1 93.0335 0.52
  93.0573 C6H7N+ 1 93.0573 0.32
  94.0652 C6H8N+ 1 94.0651 0.47
  95.0492 C6H7O+ 1 95.0491 0.83
  95.0855 C7H11+ 1 95.0855 -0.18
  105.0699 C8H9+ 1 105.0699 0.22
  108.0444 C6H6NO+ 1 108.0444 0.18
  108.0677 C6H8N2+ 1 108.0682 -4.72
  109.0761 C6H9N2+ 1 109.076 0.32
  110.0601 C6H8NO+ 1 110.06 0.36
  111.044 C6H7O2+ 1 111.0441 -0.05
  112.0392 C5H6NO2+ 1 112.0393 -0.76
  119.0603 C7H7N2+ 1 119.0604 -0.88
  120.0445 C7H6NO+ 1 120.0444 0.58
  121.0285 C7H5O2+ 1 121.0284 0.78
  122.0965 C8H12N+ 1 122.0964 1.02
  123.0803 C8H11O+ 1 123.0804 -0.99
  126.0546 C6H8NO2+ 1 126.055 -2.5
  133.076 C8H9N2+ 1 133.076 -0.49
  134.0598 C8H8NO+ 1 134.06 -1.87
  136.0757 C8H10NO+ 1 136.0757 -0.15
  137.071 C7H9N2O+ 1 137.0709 0.22
  138.0549 C7H8NO2+ 1 138.055 -0.04
  138.0915 C8H12NO+ 1 138.0913 0.94
  139.0391 C7H7O3+ 1 139.039 0.79
  139.0756 C8H11O2+ 1 139.0754 1.75
  154.0863 C8H12NO2+ 1 154.0863 0.36
  155.0816 C7H11N2O2+ 1 155.0815 0.81
  161.0711 C9H9N2O+ 1 161.0709 1.06
  162.0549 C9H8NO2+ 1 162.055 -0.34
  166.0864 C9H12NO2+ 1 166.0863 0.75
  179.0813 C9H11N2O2+ 1 179.0815 -1.36
  180.0659 C9H10NO3+ 1 180.0655 1.83
  183.1129 C9H15N2O2+ 1 183.1128 0.58
  208.0969 C11H14NO3+ 1 208.0968 0.34
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  60.0444 7943.8 6
  65.0386 54235.8 45
  67.0542 67481.3 56
  68.0495 20176.1 17
  77.0385 11698.7 9
  80.0496 19536.3 16
  82.0651 12291.3 10
  83.0491 15251.4 12
  92.0495 146803.4 123
  93.0335 135537.1 114
  93.0573 91895.9 77
  94.0652 676915.8 571
  95.0492 35290.6 29
  95.0855 7640.8 6
  105.0699 5896.6 4
  108.0444 8204.3 6
  108.0677 5664.6 4
  109.0761 213106.7 179
  110.0601 63936 54
  111.044 50707.3 42
  112.0392 9470 7
  119.0603 25894.8 21
  120.0445 1182787.2 999
  121.0285 7576.5 6
  122.0965 25957.1 21
  123.0803 8785.2 7
  126.0546 4961.3 4
  133.076 21192.2 17
  134.0598 12910.2 10
  136.0757 57858.4 48
  137.071 464796.7 392
  138.0549 312565.2 263
  138.0915 24245.6 20
  139.0391 16743.4 14
  139.0756 8207.1 6
  154.0863 13219.5 11
  155.0816 10340.7 8
  161.0711 20625.7 17
  162.0549 70917.1 59
  166.0864 1028325.9 868
  179.0813 9559.3 8
  180.0659 17522.1 14
  183.1129 10599.3 8
  208.0969 7135 6
//