Abstract
The compositional space of a set of 120 diverse beer samples was profiled by rapid flow-injection analysis (FIA) Fourier transform ion cyclotron mass spectrometry (FTICR-MS). By the unrivaled mass resolution, it was possible to uncover and assign compositional information to thousands of yet unknown metabolites in the beer matrix. The application of several statistical models enabled the assignment of different molecular pattern to certain beer attributes such as the beer type, the way of adding hops and the grain used. The dedicated van Krevelen diagrams and mass difference networks displayed the structural connectivity of the annotated sum formulae. Thereby it was possible to provide a base of knowledge of the beer metabolome far above database-dependent annotations. Typical metabolic signatures for beer types, which reflect differences in ingredients and ways of brewing, could be extracted. Besides, the complexity of isomeric compounds, initially profiled as single mass values in fast FIA-FTICR-MS, was resolved by selective UHPLC-ToF-MS2 analysis. Thereby structural hypotheses based on FTICR’s sum formulae could be confirmed. Benzoxazinoid hexosides deriving from the wheat’s secondary metabolism were uncovered as suitable marker substances for the use of whole wheat grains, in contrast to merely wheat starch or barley. Furthermore, it was possible to describe Hydroxymethoxybenzoxazinone(HMBOA)-hexosesulfate as a hitherto unknown phytoanticipin derivative in wheat containing beers. These findings raise the potential of ultrahigh resolution mass spectrometry for rapid quality control and inspection purposes as well as deep metabolic profiling, profound search for distinct hidden metabolites and classification of archeological beer samples.
Highlights
The yearly worldwide consumption of beer adds up to 1.96 billion hectoliters
Nuclear magnetic resonance (NMR) spectroscopy was applied to beer analysis to differentiate beer types[22], brewing sites[23], raw materials, or influences on yeast fermentation[24]
To explore the compositional diversity and molecular complexity of each individual beer the samples were analyzed by flow-injection ESI (−) Fourier transform ion cyclotron resonance (FTICR)-MS
Summary
The yearly worldwide consumption of beer adds up to 1.96 billion hectoliters (as of 2016). Non-targeted metabolomics means a comprehensive analysis of all measurable analytes, including chemical unknowns[7], achieving an optimal metabolome coverage[8]. It provides extensive datasets, which are used to explore novel features or characterize differences between samples using biostatistics, biochemistry, and informatics for data mining and interpretation[9,10]. By non-targeted metabolic profiling it is possible to differentiate beer types[11,12], age groups[13], origins[14], different storing conditions[15], color characteristics[16], or hop varieties[17,18] using high-resolution analytical methods. The outnumbering unknown signals often referred to as “molecule features” are not characterized
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