Abstract
Bile acids are essential steroids regulating immunity, nutrient absorption, insulin, appetite, and body temperature. Their structural diversity is vast, but due to spectral similarities, MS/MS spectral matching often fails to resolve isomers. This study introduces a proof-of-concept workflow using a mass spectrometry query language filtering tree that distinguishes isomeric bile acids in untargeted LC-MS/MS data. Its application revealed a deoxycholyl-2-aminophenol amidate linked to whole grain consumption.
Competing Interest Statement
P.C.D. is an advisor and holds equity in Cybele, BileOmix and Sirenas and a Scientific co-founder, advisor, holds equity and/or received income to Ometa, Enveda, and Arome with prior approval by UC-San Diego. P.C.D. also consulted for DSM animal health in 2023. A.T. is an employee of Pelican Health, and T.S. serves as the company CEO. R.K.D. is an inventor of a series of patents on the use of metabolomics for the diagnosis and treatment of CNS diseases and holds equity in Metabolon Inc., Chymia LLC, and PsyProtix. M.G. has received research funding from AbbVie. M.W. is a co-founder of Ometa Labs LLC.
