MS/MS Mass Spectrometry Filtering Tree for Bile Acid Regio- and Stereoisomer Annotation.

ABSTRACT: Bile acids are essential steroids with a wide range of biological roles, including the regulation of immunity, nutrient absorption, insulin signaling, appetite, and body temperature. However, due to similarities in their MS/MS spectra, spectral matching with reference MS/MS libraries generally fails to differentiate between isomers. This study introduces a proof-of-concept workflow that uses a mass spectrometry query language filtering tree to distinguish isomeric bile acids in untargeted LC-MS/MS data by leveraging intensity ratios of ions that are close to one another in the MS/MS spectrum. It can be retrospectively applied to existing LC-MS/MS data in data repositories. The filtering tree concept provides the opportunity to annotate and distinguish previously unknown bile acid isomers a

SUBMITTER: Mohanty I 

PROVIDER: S-EPMC12921657 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature