Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties
2012 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 84, no 7, 3287-3295 p.Article in journal (Refereed) Published
This article explores consensus structure elucidation on the basis of GC/EI-MS, structure generation, and calculated properties for unknown compounds. Candidate structures were generated using the molecular formula and substructure information obtained from GC/EI-MS spectra. Calculated properties were then used to score candidates according to a consensus approach, rather than altering or exclusion. Two mass spectral match calculations (MOLGEN-MS and MetFrag), retention behavior (Lee retention index/boiling point correlation, NIST Kovats retention index), octanol water partitioning behavior (log K-ow), and finally steric energy calculations were used to select candidates. A simple consensus scoring function was developed and tested on two unknown spectra detected in a mutagenic subfraction of a water sample from the Elbe River using GC/EI-MS. The top candidates proposed using the consensus scoring technique were purchased and confirmed analytically using GC/EI-MS and LC/MS/MS. Although the compounds identified were not responsible for the sample mutagenicity, the structure-generation-based identification for GC/EI-MS using calculated properties and consensus scoring was demonstrated to be applicable to real-world unknowns and suggests that the development of a similar strategy for multidimensional high-resolution MS could improve the outcomes of environmental and metabolomics studies.
Place, publisher, year, edition, pages
American Chemical Society , 2012. Vol. 84, no 7, 3287-3295 p.
Medical and Health Sciences
IdentifiersURN: urn:nbn:se:liu:diva-77327DOI: 10.1021/ac203471yISI: 000302829800036OAI: oai:DiVA.org:liu-77327DiVA: diva2:526335
Funding Agencies|European Commission|511237-GOCE|Marie Curie Research Training Network KEYBIOEFFECTS|MRTN-CT-2006-035695|Helmholtz Interdisciplinary Graduate School for Environmental Research (HIGRADE)||2012-05-112012-05-112012-05-11