plantMASST - Community-driven chemotaxonomic digitization of plants

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. ### Competing Interest Statement P.C.D. is a scientific advisor and holds equity in Cybele and bileOmix, and he is a Scientific Co- founder, and advisor and holds equity in Ometa, Arome, and Enveda with prior approval by UC- San Diego. T.R.N. is a scientific advisor and holds equity in BrightSeed Bio. J.J.J.v.d.H. is a member of the Scientific Advisory Board of NAICONS Srl., Milano, Italy, and consults for Corteva Agriscience, Indianapolis, IN, USA. R.S. and T.P. are co-founders of mzio GmbH, Bremen, Germany. Data used to generate the reference database of plantMASST are publicly available at GNPS/MassIVE (). A list with all the accession numbers (MassIVE IDs) of the studies used to generate this tool is available on GitHub (, plant\_masst\_table.csv). All the taxonomic trees shown in this manuscript can be interactively explored by downloading the .html files available on GitHub (). To help interpret and establish that distinct plant species’ small molecules were only found, known molecules already present in the GNPS library () were employed. Data used to search for plant-derived molecules ( [Figure 2c][1] ) from fecal samples of vegans and omnivores is publicly available in GNPS/MassIVE under the accession number MSV000086989. Data used to assess plant-derived molecules in fecal samples from people subjected to an American and Mediterranean diet is publicly available in GNPS/MassIVE under the accession number MSV000093005. Data acquired for retention time matching between piperlongumine standard and plant extracts is available in GNPS/MassIVE under the accession number MSV000094562. [1]: #F2