@Article{IPB-1442,
author = {Schymanski, E. L. and Gallampois, C. M. J. and Krauss, M. and Meringer, M. and Neumann, S. and Schulze, T. and Wolf, S. and Brack, W.},
title = {{Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties}},
year = {2012},
pages = {3287-3295},
journal = {Anal. Chem.},
doi = {10.1021/ac203471y},
volume = {84},
abstract = {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’s retention index), octanol–water 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.}    
}