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Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties
UFZ Helmholtz Centre Environm Research.
Linköping University, Department of Clinical and Experimental Medicine. Linköping University, Faculty of Health Sciences.
UFZ Helmholtz Centre Environm Research.
DLR German Aerosp Centre.
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2012 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 84, no 7, 3287-3295 p.Article in journal (Refereed) Published
Abstract [en]

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.
National Category
Medical and Health Sciences
URN: urn:nbn:se:liu:diva-77327DOI: 10.1021/ac203471yISI: 000302829800036OAI: 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)||Available from: 2012-05-11 Created: 2012-05-11 Last updated: 2012-05-11

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Gallampois, Christine
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Department of Clinical and Experimental MedicineFaculty of Health Sciences
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