Fig. 1: Overview of reverse metabolomics and the synthetic strategies used to obtain standards for MS/MS in this work.
From: Reverse metabolomics for the discovery of chemical structures from humans
The reverse metabolomics portion starts with MS/MS to associate with sample information (phenotype, species and sample type), whereas the synthesis portion is an approach to obtain the MS/MS spectra. a, Workflow for the reverse metabolomics strategy using LC–MS/MS and MASST and ReDU data analyses tools and platforms. b, Synthesis scheme for acyl amides and esters. FAHFA, fatty acid ester of hydroxy fatty acid. c, Combinatorial bile acid conjugation reaction performed for the discovery of bile amidates. d, Representative mirror plots of example MS/MS matches of one of the synthesized standards for each class of molecule with MS/MS data in the public domain.
