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MassBank Record: MSBNK-Athens_Univ-AU206702

Oseltamivir-carboxylate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU206702
RECORD_TITLE: Oseltamivir-carboxylate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 150.1116
MS$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$SPLASH: splash10-000i-0900000000-996218d290e0df10c061
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0606 C7H7N2+ 1 119.0604 2.23
  120.0436 C7H6NO+ 2 120.0444 -6.35
  136.0757 C8H10NO+ 2 136.0757 -0.13
  137.07 C7H9N2O+ 2 137.0709 -6.6
  138.0544 C7H8NO2+ 1 138.055 -3.83
  139.0382 C7H7O3+ 1 139.039 -5.65
  139.0575 C6[13]CH8NO2+ 1 139.0581 -4.31
  156.0657 C7H10NO3+ 2 156.0655 1.45
  161.0701 C9H9N2O+ 2 161.0709 -5.47
  162.0542 C9H8NO2+ 1 162.055 -4.36
  179.0811 C9H11N2O2+ 1 179.0815 -2.49
  180.0646 C9H10NO3+ 1 180.0655 -5.33
  181.0686 C8[13]CH10NO3+ 1 181.0687 -0.55
  197.0912 C9H13N2O3+ 1 197.0921 -4.59
  198.0756 C9H12NO4+ 2 198.0761 -2.21
  198.0947 C13H12NO+ 1 198.0913 16.78
  199.0772 C13H11O2+ 1 199.0754 9.04
  215.1016 C9H15N2O4+ 1 215.1026 -4.91
  268.1558 C14H22NO4+ 1 268.1543 5.47
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  119.0606 344 19
  120.0436 2320 132
  136.0757 548 31
  137.07 2328 133
  138.0544 17436 999
  139.0382 700 40
  139.0575 1720 98
  156.0657 492 28
  161.0701 340 19
  162.0542 1064 60
  179.0811 764 43
  180.0646 6252 358
  181.0686 808 46
  197.0912 4548 260
  198.0756 5156 295
  198.0947 564 32
  199.0772 640 36
  215.1016 1844 105
  268.1558 552 31
//

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