3B-O1-1010 PDF
A Strategy for the Determination of the Elemental Composition Using Isotopic Fin Structure Observed by Ultrahigh Mass Resolution Mass Spectrometry
For metabolite identification, libraries or database search strategies using the exact MS and MS/MS pattern of mass spectra of known and available compounds are well-established chemical annotations with MS. However, there are still a tremendous number of unknown metabolites other than commercially available compounds. Therefore, reference-free MS-based metabolite identification is a key requirement in metabolomic studies. We previously demonstrated quantitative relative isotopic area (RIA) measurement of an authentic compound by ultra-high resolution FT-ICR-MS that enabled reference-free determination of elemental composition of metabolites. In the present study, we evaluated the potential effectiveness of the RIA as a constraint for determining elemental composition in metabolomic research. Some challenges regarding further use of the approach are also discussed.