Hufsky, Franziska published the artcileDe novo analysis of electron impact mass spectra using fragmentation trees, Related Products of ethers-buliding-blocks, the main research area is electron impact mass spectrum fragmentation tree metabolite.
The automated fragmentation anal. of high resolution EI mass spectra based on a fragmentation tree algorithm is introduced. Fragmentation trees are constructed from EI spectra by automated signal extraction and evaluation. These trees explain relevant fragmentation reactions and assign mol. formulas to fragments. The method enables the identification of the mol. ion and the mol. formula of a metabolite if the mol. ion is present in the spectrum. These identifications are independent of existing library knowledge and, thus, support assignment and structural elucidation of unknown compounds The method works even if the mol. ion is of very low abundance or hidden under contaminants with higher masses. The authors apply the algorithm to a selection of 50 derivatized and underivatized metabolites and demonstrate that in 78% of cases the mol. ion can be correctly assigned. The automatically constructed fragmentation trees correspond very well to published mechanisms and allow the assignment of specific relevant fragments and fragmentation pathways even in the most complex EI-spectra in the authors’ dataset. This method will be very helpful in the automated anal. of metabolites that are not included in common libraries and it thus has the potential to support the explorative character of metabolomics studies.
Analytica Chimica Acta published new progress about Aldehydes Role: ANT (Analyte), BSU (Biological Study, Unclassified), ANST (Analytical Study), BIOL (Biological Study). 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Related Products of ethers-buliding-blocks.
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem