ACCESSION: MSBNK-Athens_Univ-AU206701
RECORD_TITLE: Oseltamivir-carboxylate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2067

CH$NAME: Oseltamivir-carboxylate
CH$NAME: Oseltamivir acid
CH$NAME: (3R,4R,5S)-4-acetamido-5-azaniumyl-3-pentan-3-yloxycyclohexene-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₄N₂O₄
CH$EXACT_MASS: 284.1736072
CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
CH$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: CHEBI 73139
CH$LINK: PUBCHEM CID:449381
CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N
CH$LINK: CHEMSPIDER 395929
CH$LINK: COMPTOX DTXSID50171996

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1114
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00kk-0980000000-5240c92086a08fed68aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.07 C7H9N2O+ 2 137.0709 -7.21
  138.0535 C7H8NO2+ 1 138.055 -10.83
  139.0573 C6[13]CH8NO2+ 1 139.0581 -5.75
  179.0822 C9H11N2O2+ 2 179.0815 3.67
  180.0641 C9H10NO3+ 1 180.0655 -7.65
  197.0909 C9H13N2O3+ 1 197.0921 -5.84
  198.0762 C9H12NO4+ 2 198.0761 0.41
  198.0935 C8[13]CH13N2O3+ 1 198.096 -12.24
  215.1015 C9H15N2O4+ 1 215.1026 -5.34
  216.1042 C13H14NO2+ 1 216.1019 10.64
  268.1523 C14H22NO4+ 1 268.1543 -7.42
  269.1424 C14H21O5+ 2 269.1384 14.88
  269.1575 C14H23NO4+ 1 269.1622 -17.19
  285.18 C14H25N2O4+ 1 285.1809 -3.25
  286.1836 C13[13]CH25N2O4+ 1 286.184 -1.4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  137.07 328 26
  138.0535 2708 221
  139.0573 312 25
  179.0822 376 30
  180.0641 4056 332
  197.0909 12192 999
  198.0762 1700 139
  198.0935 1464 119
  215.1015 6232 510
  216.1042 920 75
  268.1523 2048 167
  269.1424 356 29
  269.1575 432 35
  285.18 9188 752
  286.1836 2288 187
//