超高速液体クロマトグラフィー四重極飛行時間型質量分析法を用いたメハジキおよびセイヨウメハジキの代謝物異性体解析戦略の構築
A three-step strategy was developed to characterize metabolite isomers in Leonurus japonicus and Leonurus cardiaca using UHPLC coupled with high-resolution quadrupole time-of-flight mass spectrometry. The workflow involved constructing biosynthetic pathways from an in-house compound database, defining fragmentation patterns and chromatographic elution orders using lipophilicity parameters and hydrogen bond analysis, and mapping all detected isomerisms to established rules. Application of this approach led to the tentative characterization of 257 compounds, of which 212 were potentially novel. A total of 67 isomeric pairs—including cis/trans and positional isomers of flavonoids, phenylethanoid glycosides, glucaric acids, quinic acids, and fatty acid esters—were resolved. Additionally, 56 discriminating chemical markers were identified to differentiate the two medicinal plant species. The strategy demonstrated improved efficiency and reliability for isomer identification within metabolite biosynthesis pathways.
Isomer discrimination was achieved by integrating molecular hydrogen bond analysis and calculated lipophilicity parameters with chromatographic elution order and high-resolution diagnostic product ion fragmentation patterns to distinguish structurally similar metabolites.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/30954242