Schymanski, Emma L. and Gallampois, Christine M. J. and Krauss, Martin and Meringer, Markus and Neumann, Steffen and Schulze, Tobias and Wolf, Sebastian and Brack, Werner (2012) Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties. Analytical Chemistry, 84 (7), pp. 3287-3295. American Chemical Society. DOI: 10.1021/ac203471y. ISSN 0003-2700.
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ac203471y
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 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.
|Title:||Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties.|
|Date:||3 April 2012|
|Journal or Publication Title:||Analytical Chemistry|
|In Open Access:||No|
|In ISI Web of Science:||Yes|
|Page Range:||pp. 3287-3295|
|Publisher:||American Chemical Society|
|Keywords:||Effect-Directed Analysis, Mass Spectrometry, Structure Generation, Identification of Unknowns, Gas Chromatography, In Silico Fragmentation|
|HGF - Research field:||Aeronautics, Space and Transport|
|HGF - Program:||Space|
|HGF - Program Themes:||other|
|DLR - Research area:||Raumfahrt|
|DLR - Program:||R - no assignement|
|DLR - Research theme (Project):||R -- no assignement|
|Institutes and Institutions:||Remote Sensing Technology Institute > Atmospheric Processors|
|Deposited By:||Dr.rer.nat. Markus Meringer|
|Deposited On:||29 May 2012 07:25|
|Last Modified:||19 Dec 2013 17:33|
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