Abstract
Metabolomics analysis of biological samples is widely applied in medical and natural sciences. Assigning the correct chemical structure in the metabolite identification process is required to draw the correct biological conclusions and still remains a major challenge in this research field. Several metabolite tandem mass spectrometry (MS/MS) fragmentation spectra libraries have been developed that are either based on computational methods or authentic libraries. These libraries are limited due to the high number of structurally diverse metabolites, low commercial availability of these compounds, and the increasing number of newly discovered metabolites. Phase II modification of xenobiotics is a compound class that is underrepresented in these databases despite their importance in diet, drug, or microbiome metabolism. The O-sulfated metabolites have been described as a signature for the co-metabolism of bacteria and their human host. Herein, we have developed a straightforward chemical synthesis method for rapid preparation of sulfated metabolite standards to obtain mass spectrometric fragmentation pattern and retention time information. We report the preparation of 38 O-sulfated alcohols and phenols for the determination of their MS/MS fragmentation pattern and chromatographic properties. Many of these metabolites are regioisomers that cannot be distinguished solely by their fragmentation pattern. We demonstrate that the versatility of this method is comparable to standard chemical synthesis. This comprehensive metabolite library can be applied for co-injection experiments to validate metabolites in different human sample types to explore microbiota-host co-metabolism, xenobiotic, and diet metabolism.
Highlights
IntroductionMetabolomics is the most recent major “omics” research field and is in an ongoing process for optimization of data quality, sample preparation, and the development of bioinformatic tools [1,2,3]
Metabolomics is the most recent major “omics” research field and is in an ongoing process for optimization of data quality, sample preparation, and the development of bioinformatic tools [1,2,3].Metabolites in any biological sample are of high structural complexity, different polarity, and have concentration differences of several orders of magnitude, which is in stark contrast to the other three major omics fields with defined sets of natural building blocks
As chemical synthesis of these compounds usually requires fully equipped organic chemistry infrastructure that is not available in many metabolomics laboratories, we have described a simple and straightforward method to quickly prepare a series of sulfated standards
Summary
Metabolomics is the most recent major “omics” research field and is in an ongoing process for optimization of data quality, sample preparation, and the development of bioinformatic tools [1,2,3]. Metabolites in any biological sample are of high structural complexity, different polarity, and have concentration differences of several orders of magnitude, which is in stark contrast to the other three major omics fields (genomics, transcriptomics, and proteomics) with defined sets of natural building blocks. Extracted metabolite mixtures are commonly analyzed by the following two standard detection methods: (i) nuclear magnetic resonance spectroscopy and (ii) chromatographic separation systems (e.g., gas or liquid phase) coupled to mass spectrometry [4,5]. Mass spectrometry has evolved as the dominant method in metabolomics and identification of a metabolite requires chromatographic information and the mass-to-charge ratio (m/z) for determination of the correct chemical structure. The structure validation process is currently considered to be one of the major bottlenecks in metabolomics analysis.
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