LC-HRMS Coupling to Feature-Based Molecular Networking to Efficiently Annotate Monoterpene Indole Alkaloids of <i>Alstonia scholaris</i>.

ABSTRACT: Monoterpene indole alkaloids (MIAs) exhibit diverse structures and pharmacological effects. Annotating MIAs in herbal medicines remains challenging when using liquid chromatography combined with high-resolution mass spectrometry (LC-HRMS). This study introduced a new annotation strategy employing LC-HRMS to efficiently identify MIAs in herbal medicines. Briefly, MS² spectra under multiple collision energies (MCEs/MS²) helped capture high-quality product ions across a range of mass-to-charge (m/z) values, revealing key MS² features such as diagnostic product ions (DPIs), characteristic cleavages (CCs), and neutral/radical losses (NLs/RLs). Next, feature-based molecular networking (FBMN) was created to map the structural relationships among MIAs

SUBMITTER: He YJ 

PROVIDER: S-EPMC12298960 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature