plantMASST - Community-driven chemotaxonomic digitization of plants

Abstract

Understanding the distribution of hundreds of thousands of plant metabolites across the plant kingdom presents a challenge. To address this, we curated publicly available LC-MS/MS data from 19,075 plant extracts and developed the plantMASST reference database encompassing 246 botanical families, 1,469 genera, and 2,793 species. This taxonomically focused database facilitates the exploration of plant-derived molecules using tandem mass spectrometry (MS/MS) spectra. This tool will aid in drug discovery, biosynthesis, (chemo)taxonomy, and the evolutionary ecology of herbivore interactions.

Figure 1.. Schematic overview of plantMASST infrastructure and output.

a) The creation of the plantMASST reference database involved utilizing 19,075 community-curated LC-MS/MS data and knowledge from MassIVE, GNPS, and ReDU. b) Example of plantMASST output interpretation of a specialized metabolite known to be produced by specific plants, moroidin (the molecule was confirmed using standard, Supplementary Figure S4). Pie charts display the percentage of matches within that taxonomic level detected against the plantMASST database. Blue indicates the percentage of samples with matches and yellow without matches. The reference MS/MS spectrum for moroidin (CCMSLIB00005435899) is available in the GNPS library. c) Output of piperlongumine (CCMSLIB00010117596) search. Mainly produced by Piper species, the molecule was also confirmed, for the first time, to be present in Gymnotheca chinensis and Clematis apiifolia leaf extracts via MS/MS and retention time matching to its commercial standard. In the mirror plots, the spectrum on the top is relative to piperlongumine, and the one on the bottom is a match to plantMASST. More tissues were also matched and the chromatograms can be found in Supplementary Figure S5.

Figure 2.. Use of plantMASST in the search for neuroactives in plants and plant-derived small molecules in public data sets of fecal samples of humans.

a) Taxonomic distribution of neuroactive compounds across plant families. b) Heatmap showing the distribution of the nine neuroactives in 156 plant species. The bar plot highlights the sum of the percentage (%) of matches to serotonin/dopamine among the botanical families. c) Percentages of metabolites matched to plantMASST in a human publicly available diet-related dataset (GNPS/MassIVE: MSV000086989)^, containing fecal samples from vegans (n = 27) and omnivores (n = 27). d) Percentages of metabolites matched to plantMASST in a human diet-related dataset (GNPS/MassIVE: MSV000093005) containing fecal samples from patients consuming either an American (n = 27) or Mediterranean (n = 82) diet. Boxplots represent first (lower), median, and third (upper) quartiles. Upper and lower whiskers extend to the closest value to +/− 1.5 * interquartile range (IQR). The independent two-sided t-test was applied in Fig 2c, while the two-sided Mann-Whitney-Wilcoxon test was applied in Fig 2d, and statistical significance was observed for p < 0.05. Food icons were obtained from Bioicons.com.