ACCESSION: MSBNK-Eawag-EA065810
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014i-1900000000-3ea178c0a288c37e3e79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 -0.67
  65.0386 C5H5+ 1 65.0386 0.51
  67.0542 C5H7+ 1 67.0542 0.35
  68.0495 C4H6N+ 1 68.0495 0.51
  80.0494 C5H6N+ 1 80.0495 -1.57
  82.0649 C5H8N+ 1 82.0651 -2.14
  83.0491 C5H7O+ 1 83.0491 -0.62
  87.0553 C3H7N2O+ 1 87.0553 -0.45
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0335 C6H5O+ 1 93.0335 0.42
  93.0572 C6H7N+ 1 93.0573 -0.97
  94.0652 C6H8N+ 1 94.0651 0.58
  95.0492 C6H7O+ 1 95.0491 0.72
  95.0854 C7H11+ 1 95.0855 -0.81
  109.0761 C6H9N2+ 1 109.076 0.6
  110.0601 C6H8NO+ 1 110.06 0.63
  111.0441 C6H7O2+ 1 111.0441 0.4
  112.0394 C5H6NO2+ 1 112.0393 0.94
  119.0606 C7H7N2+ 1 119.0604 1.56
  120.0445 C7H6NO+ 1 120.0444 0.75
  121.0281 C7H5O2+ 1 121.0284 -2.36
  122.0964 C8H12N+ 1 122.0964 0.12
  123.0804 C8H11O+ 1 123.0804 -0.17
  133.0762 C8H9N2+ 1 133.076 1.02
  134.0598 C8H8NO+ 1 134.06 -2.02
  136.0757 C8H10NO+ 1 136.0757 0.36
  137.071 C7H9N2O+ 1 137.0709 0.44
  138.055 C7H8NO2+ 1 138.055 0.18
  139.0388 C7H7O3+ 1 139.039 -0.87
  139.0754 C8H11O2+ 1 139.0754 0.53
  140.0709 C7H10NO2+ 1 140.0706 1.89
  151.0865 C8H11N2O+ 1 151.0866 -0.26
  154.0863 C8H12NO2+ 1 154.0863 0.16
  155.0816 C7H11N2O2+ 1 155.0815 0.36
  161.071 C9H9N2O+ 1 161.0709 0.25
  162.055 C9H8NO2+ 1 162.055 0.28
  166.0864 C9H12NO2+ 1 166.0863 1.11
  167.0702 C9H11O3+ 1 167.0703 -0.18
  179.0815 C9H11N2O2+ 1 179.0815 0.15
  180.0656 C9H10NO3+ 1 180.0655 0.45
  183.1129 C9H15N2O2+ 1 183.1128 0.25
  184.0966 C9H14NO3+ 1 184.0968 -1.41
  207.113 C11H15N2O2+ 1 207.1128 0.8
  208.0967 C11H14NO3+ 1 208.0968 -0.34
  225.126 C14H15N3+ 1 225.126 -0.22
  226.1073 C11H16NO4+ 1 226.1074 -0.15
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  60.0444 11387.8 4
  65.0386 19342.9 7
  67.0542 30608.4 12
  68.0495 18041.5 7
  80.0494 6810.6 2
  82.0649 6992.2 2
  83.0491 12425.5 4
  87.0553 7199.3 2
  92.0495 54299 21
  93.0335 75855.2 30
  93.0572 33517.2 13
  94.0652 416342.3 166
  95.0492 31069.5 12
  95.0854 7154.4 2
  109.0761 93968.1 37
  110.0601 23305.7 9
  111.0441 64130.9 25
  112.0394 16206.6 6
  119.0606 20580.3 8
  120.0445 1045082.7 418
  121.0281 8666.5 3
  122.0964 68851.5 27
  123.0804 20527.5 8
  133.0762 18854.2 7
  134.0598 7813.5 3
  136.0757 270136.8 108
  137.071 505116.1 202
  138.055 229241 91
  139.0388 20441.4 8
  139.0754 26880 10
  140.0709 17807.3 7
  151.0865 18860.5 7
  154.0863 19897.6 7
  155.0816 8050.7 3
  161.071 41210.7 16
  162.055 132120.5 52
  166.0864 2495652.7 999
  167.0702 29555.3 11
  179.0815 65275 26
  180.0656 68394.2 27
  183.1129 60093.3 24
  184.0966 18518.5 7
  207.113 9609.2 3
  208.0967 101831.1 40
  225.126 22687.6 9
  226.1073 56916.7 22
//