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.胆汁酸（Bile acids）是一类重要的信号分子，对宿主健康与代谢具有显著影响。然而，由宿主与微生物共同产生的胆汁酸多样性尚未得到完全表征。为填补这一认知空白，我们构建了一套可复用的候选串联质谱（MS/MS）谱图库：从2706项非靶向代谢组学项目公开的约12亿条MS/MS谱图中，筛选出具备胆汁酸特异性的MS/MS离子模式的谱图。本数据集提供两份MGF/mzML文件，共包含594431条MS/MS谱图，这些谱图均通过针对非羟基化、单羟基化、双羟基化、三羟基化、四羟基化及五羟基化胆汁酸设计的MassQL查询语句，从GNPS/MassIVE的公开数据中直接获取；同时还包含38种氨基酸与28种多胺结合型胆汁酸合成标准品的MS/MS谱图。此外还附带一份包含质量偏差值与GNPS数据库匹配结果的注释表格（.tsv格式文件）。在GNPS平台（https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp）运行分子网络分析任务时，可批量选择上述MGF/mzML文件，并结合该注释表格，从而对胆汁酸相关的新型生物学机制获得前所未有的研究视角。