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Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties.

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.

Document Type:Article
Title:Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties.
AuthorsInstitution or Email of Authors
Schymanski, Emma L.Eawag - Swiss Federal Institute of Aquatic Science and Technology
Gallampois, Christine M. J. Faculty of Health Science, Linköping University
Krauss, MartinUFZ - Helmholtz Centre for Environmental Research
Meringer, MarkusDLR - German Aerospace Centre
Neumann, SteffenIPB - Leibniz Institute of Plant Biochemistry
Schulze, TobiasUFZ - Helmholtz Centre for Environmental Research
Wolf, SebastianIPB - Leibniz Institute of Plant Biochemistry
Brack, WernerUFZ - Helmholtz Centre for Environmental Research
Date:3 April 2012
Journal or Publication Title:Analytical Chemistry
Refereed publication:Yes
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
Location: Oberpfaffenhofen
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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