ACCESSION: MSBNK-Eawag-EA065805
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00y3-3900000000-503de5f1484e1733b933
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.33
  65.0385 C5H5+ 1 65.0386 -0.56
  67.0542 C5H7+ 1 67.0542 0.2
  68.0496 C4H6N+ 1 68.0495 1.53
  77.0385 C6H5+ 1 77.0386 -1.12
  80.0495 C5H6N+ 1 80.0495 -0.2
  82.0652 C5H8N+ 1 82.0651 0.78
  83.0493 C5H7O+ 1 83.0491 1.43
  92.0495 C6H6N+ 1 92.0495 0.26
  93.0336 C6H5O+ 1 93.0335 0.95
  93.0574 C6H7N+ 1 93.0573 0.85
  94.0652 C6H8N+ 1 94.0651 0.36
  95.049 C6H7O+ 1 95.0491 -1.07
  108.0448 C6H6NO+ 1 108.0444 3.98
  109.076 C6H9N2+ 1 109.076 0.05
  110.0599 C6H8NO+ 1 110.06 -0.91
  111.0441 C6H7O2+ 1 111.0441 0.22
  112.0392 C5H6NO2+ 1 112.0393 -1.03
  119.0603 C7H7N2+ 1 119.0604 -0.37
  120.0444 C7H6NO+ 1 120.0444 0.41
  122.0966 C8H12N+ 1 122.0964 1.18
  123.0809 C8H11O+ 1 123.0804 3.73
  133.0756 C8H9N2+ 1 133.076 -2.89
  134.0606 C8H8NO+ 1 134.06 4.4
  136.0756 C8H10NO+ 1 136.0757 -0.52
  137.0709 C7H9N2O+ 1 137.0709 0
  138.055 C7H8NO2+ 1 138.055 0.11
  138.0914 C8H12NO+ 1 138.0913 0.72
  139.0384 C7H7O3+ 1 139.039 -4.25
  140.0706 C7H10NO2+ 1 140.0706 -0.32
  151.0863 C8H11N2O+ 1 151.0866 -1.78
  154.0858 C8H12NO2+ 1 154.0863 -2.76
  155.0822 C7H11N2O2+ 1 155.0815 4.42
  161.0709 C9H9N2O+ 1 161.0709 -0.31
  162.0551 C9H8NO2+ 1 162.055 1.02
  166.0863 C9H12NO2+ 1 166.0863 0.21
  180.0651 C9H10NO3+ 1 180.0655 -2.61
  183.1126 C9H15N2O2+ 1 183.1128 -0.95
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  60.0444 25191 14
  65.0385 101888.1 57
  67.0542 109799.3 62
  68.0496 41256.2 23
  77.0385 23544.1 13
  80.0495 43338.4 24
  82.0652 43598.3 24
  83.0493 22436.1 12
  92.0495 234429.4 132
  93.0336 197842.1 111
  93.0574 123767.1 70
  94.0652 1048895.1 593
  95.049 63243.8 35
  108.0448 13124.4 7
  109.076 310972.5 175
  110.0599 89973.3 50
  111.0441 74817.4 42
  112.0392 15358.6 8
  119.0603 42267.9 23
  120.0444 1766025.3 999
  122.0966 38710.5 21
  123.0809 14972.1 8
  133.0756 28165.9 15
  134.0606 36917 20
  136.0756 108420.1 61
  137.0709 726455 410
  138.055 480514.3 271
  138.0914 35195.5 19
  139.0384 22166.9 12
  140.0706 9964.1 5
  151.0863 12890.6 7
  154.0858 15735.6 8
  155.0822 14441.4 8
  161.0709 38006.2 21
  162.0551 110565.5 62
  166.0863 1567516.3 886
  180.0651 27087.9 15
  183.1126 18310.2 10
//