GNPS Bile acid modifications MS/MS spectral library

Bile acids are important signaling molecules with impact on host health and metabolism. However, the diversity of bile acids furnished by both the host and microbes is incompletely characterized. To address this knowledge gap, we created a reusable resource of candidate tandem mass spectrometry (MS/MS) spectra by filtering approximately 1.2 billion publicly available MS/MS spectra from 2,706 untargeted metabolomics projects for bile acid-specific MS/MS ion patterns. Provided here are two MGFs/mzMLs consisting of 594,431 MS/MS spectra directly obtained from the public data on GNPS/MassIVE using MassQL queries designed for non-, mono-, di-, tri-, tetra- and penta-hydroxylated bile acids and MS/MS spectra from synthetic standards of 38 amino acids and 28 polyamines conjugated to bile acids. An annotation table (.tsv file) with delta masses and GNPS library matches is also provided. The MGFs/mzMLs can be selected as a group while running molecular networking jobs on GNPS (https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp) and used in conjugation with the annotation table to gain unprecedented insights into the new biology of bile acids.