bioRxivBioinformaticsPreprint
MS/MS Mass Spectrometry Filtering Tree for Bile Acid Isomer Annotation.
Ipsita MohantyiD, Shipei XingiD, Vanessa CastilloiD, Julius AgongoiD, Abubaker PataniD, Yasin El AbieadiD, Helena Mannochio-RussoiD, Simone ZuffaiD, Jasmine ZemliniD, Alexandre TroneliD, Audrey Le GouëlleciD, Thomas SoranzoiD, Crystal X. WangiD, Jennifer E. IudicelloiD, Mohammad Sobhan Sheikh AndalibiiD, Ronald J. EllisiD, David J. MooreiD, Donald R FrankliniD, Marta Sala‐ClimentiD, Mónica GumáiD, Robin M. VoigtiD, Rima F Kaddurah-DaoukiD, Dionicio R. SiegeliD, Mingxun WangiD, Lee R. Hagey, Pieter C. DorresteiniD
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.
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