Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties
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- 作者：Emma L. Schymanski ; Christine M. J. Gallampois ; Martin Krauss ; Markus Meringer ; Steffen Neumann ; Tobias Schulze ; Sebastian Wolf ; Werner Brack
- 刊名：Analytical Chemistry
- 出版年：2012
- 出版时间：April 3, 2012
- 年：2012
- 卷：84
- 期：7
- 页码：3287-3295
- 全文大小：345K
- 年卷期：v.84,no.7(April 3, 2012)
- ISSN：1520-6882
文摘
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 filtering or exclusion. Two mass spectral match calculations (MOLGEN-MS and MetFrag), retention behavior (Lee retention index/boiling point correlation, NIST Kovat鈥檚 retention index), octanol鈥搘ater partitioning behavior (log Kow), 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.