Spectrum Details
MiMe ID:MMDBc0000246
Compound Name:Levan
Derivative IUPAC Name:(2R,3S,4S,5S)-5-{[(2S,3S,4S,5R)-5-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-di{[(trimethylsilyl)oxy]methyl}oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]methoxy}-2-(hydroxymethyl)oxolane-2,3,4-triol
Derivative SMILES:C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(OC[C@H]2O[C@@](CO)(CO[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Derivative InChIKey:InChIKey=IUKPPOFGQCBUAP-HOUYMCBKSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0159-4403119000-0804d302073c73682666
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C24H48O16Si2
Molecular Weight (Monoisotopic Mass):648.248 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC[C@H]1O[C@@](CO[Si](C)(C)C)(OC[C@H]2O[C@@](CO)(CO[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file749 Bytes
Generated list of m/z values for the spectrum (TXT)Download file749 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]