GNPS Bile acid isomer MS/MS spectral library

We deposit here the MGF file of the GNPS2 propagated library "GNPS-MASSQL-BILE-ACID-ISOMER". This library contains 731 MS/MS spectra that have bile acid steroid core annotation as assigned by the MS/MS fragmentation-based MassQL filtering tree for monohydroxy, dihydroxy and trihydroxy bile acids. It is important to note here that spectral matching with this library only provides most appropriate prediction of the isomer core but will need to be validated by retention time matching with synthetic standards. The MGF can be selected as a spectral library input while running molecular networking jobs on GNPS/GNPS2 (https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp) and used in conjugation with the annotation table to investigate the biological roles of bile acids in newly acquired or already existing untargeted LC-MS/MS datasets.