ACCESSION: MSBNK-Eawag-EA065807
RECORD_TITLE: Oseltamivir; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-006x-9600000000-414288f436e77a96401f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.52
  65.0386 C5H5+ 1 65.0386 0.98
  66.0464 C5H6+ 1 66.0464 0.43
  67.0416 C4H5N+ 1 67.0417 -0.9
  67.0543 C5H7+ 1 67.0542 1.24
  68.0494 C4H6N+ 1 68.0495 -0.82
  77.0387 C6H5+ 1 77.0386 1.08
  80.0496 C5H6N+ 1 80.0495 2.05
  82.0652 C5H8N+ 1 82.0651 1.27
  83.049 C5H7O+ 1 83.0491 -1.58
  92.0496 C6H6N+ 1 92.0495 1.03
  93.0336 C6H5O+ 1 93.0335 1.28
  93.0574 C6H7N+ 1 93.0573 0.85
  94.0652 C6H8N+ 1 94.0651 1.22
  95.0489 C6H7O+ 1 95.0491 -2.33
  105.045 C6H5N2+ 1 105.0447 2.24
  106.0653 C7H8N+ 1 106.0651 1.45
  108.044 C6H6NO+ 1 108.0444 -3.52
  108.0687 C6H8N2+ 1 108.0682 4.81
  109.0761 C6H9N2+ 1 109.076 0.87
  110.0601 C6H8NO+ 1 110.06 0.82
  119.0604 C7H7N2+ 1 119.0604 0.13
  120.0445 C7H6NO+ 1 120.0444 1.08
  133.0761 C8H9N2+ 1 133.076 0.27
  134.0603 C8H8NO+ 1 134.06 1.64
  137.0473 C7H7NO2+ 1 137.0471 1.1
  137.0711 C7H9N2O+ 1 137.0709 0.88
  138.055 C7H8NO2+ 1 138.055 0.47
  166.0871 C9H12NO2+ 1 166.0863 4.79
  225.1251 C14H15N3+ 1 225.126 -4.17
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0387 14712.5 14
  65.0386 370915.4 360
  66.0464 15983.7 15
  67.0416 11260.5 10
  67.0543 180286.5 175
  68.0494 38519 37
  77.0387 125788.8 122
  80.0496 163983.3 159
  82.0652 136916 133
  83.049 23911.7 23
  92.0496 598270.6 581
  93.0336 307607.6 299
  93.0574 278598.6 270
  94.0652 795019.9 773
  95.0489 35668.6 34
  105.045 36674.8 35
  106.0653 19123.8 18
  108.044 21465.5 20
  108.0687 18043.8 17
  109.0761 221411.6 215
  110.0601 244559.8 237
  119.0604 80632.1 78
  120.0445 1027142.4 999
  133.0761 19671.8 19
  134.0603 11718.3 11
  137.0473 97292.7 94
  137.0711 112141.3 109
  138.055 217154.9 211
  166.0871 42206.4 41
  225.1251 18262.3 17
//