ACCESSION: MSBNK-Eawag-EA065914
RECORD_TITLE: Oseltamivir carboxylate; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 659

CH$NAME: Oseltamivir carboxylate
CH$NAME: (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₄N₂O₄
CH$EXACT_MASS: 284.1736
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
CH$LINK: CAS 187227-45-8
CH$LINK: PUBCHEM CID:449381
CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N
CH$LINK: CHEMSPIDER 395929
CH$LINK: COMPTOX DTXSID50171996

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 285.1822
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1809
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$SPLASH: splash10-0002-0920000000-b7b02e652034cabe7c6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0653 C6H8N+ 1 94.0651 2.28
  120.0444 C7H6NO+ 1 120.0444 0.33
  137.0708 C7H9N2O+ 1 137.0709 -1.09
  138.0551 C7H8NO2+ 1 138.055 0.83
  162.0551 C9H8NO2+ 1 162.055 0.71
  179.0816 C9H11N2O2+ 1 179.0815 0.42
  180.0657 C9H10NO3+ 1 180.0655 0.72
  197.0923 C9H13N2O3+ 1 197.0921 1.17
  198.0761 C9H12NO4+ 1 198.0761 0.03
  215.1029 C9H15N2O4+ 1 215.1026 1.15
  268.1545 C14H22NO4+ 1 268.1543 0.65
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  94.0653 9379.2 2
  120.0444 16683.1 4
  137.0708 10181.5 2
  138.0551 269043.7 68
  162.0551 9817.4 2
  179.0816 34345.9 8
  180.0657 372878.6 95
  197.0923 3915379.4 999
  198.0761 66807.7 17
  215.1029 771711.9 196
  268.1545 599318.2 152
//