GNPS - Synthetic confirmation of bile acid-amine conjugates from 'Microbially-catalyzed conjugation of GABA and tyramine to bile acids'

UPLC-MS/MS data used to confirm the retention times of bile acid conjugates to GABA and tyramine that were detected in microbial culture and human fecal samples. Synthesized conjugates included here are GABA-deoxycholic acid, tyramine-deoxycholic acid, GABA-cholic acid, tyramine-cholic acid, GABA-chenodeoxycholic acid, and tyramine-chenodeoxycholic acid. Data of biological samples (B. fragilis P207 spiked with DCA, healthy human donor 11 feces, patient 207 v12 feces) from the same UPLCMS/MS sequence is included for comparison and validation. All using positive ionization.

本数据集采用超高效液相色谱-串联质谱（UPLC-MS/MS）数据，用于确证在微生物培养物与人类粪便样本中检测到的、与γ-氨基丁酸（GABA）及酪胺结合的胆汁酸的保留时间。本研究纳入的合成结合物包括：GABA-脱氧胆酸、酪胺-脱氧胆酸、GABA-胆酸、酪胺-胆酸、GABA-鹅脱氧胆酸及酪胺-鹅脱氧胆酸。为实现对比与验证，本数据集同时包含来自同一UPLC-MS/MS序列的生物样本数据，具体包括添加了脱氧胆酸（DCA）的脆弱拟杆菌（B. fragilis）P207菌株样本、健康供体11的粪便样本以及患者207的v12粪便样本。所有实验均采用正离子化模式。