Details zur Publikation

Kategorie Textpublikation
Referenztyp Zeitschriften
DOI 10.1021/ac203471y
Titel (primär) Consensus structure elucidation combining GC/EI-MS, structure generation and calculated properties
Autor Schymanski, E.L.; Gallampois, C.M.J.; Krauss, M. ORCID logo ; Meringer, M.; Neumann, S.; Schulze, T. ORCID logo ; Wolf, S.; Brack, W.
Quelle Analytical Chemistry
Erscheinungsjahr 2012
Department WANA
Band/Volume 84
Heft 7
Seite von 3287
Seite bis 3295
Sprache englisch
Keywords effect-directed analysis; development kit cdk; source java library; mass-spectra; in-silico; organic-compounds; retention index; identification; fragmentation; spectrometry

This paper explores consensus structure elucidation on the basis of GC/EI-MS, structure generation and calculated properties on unknown compounds. Candidate structures were generated using the molecular formula and substructure information obtained from the GC/EI-MS spectrum. 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 sub-fraction 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/MSMS. 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 proven to be applicable to real world unknowns and suggests that the development of a similar strategy for multi-dimensional high resolution MS may improve the outcomes of environmental and metabolomics studies.
dauerhafte UFZ-Verlinkung
Schymanski, E.L., Gallampois, C.M.J., Krauss, M., Meringer, M., Neumann, S., Schulze, T., Wolf, S., Brack, W. (2012):
Consensus structure elucidation combining GC/EI-MS, structure generation and calculated properties
Anal. Chem. 84 (7), 3287 - 3295 10.1021/ac203471y