Abstract
Microctis Folium is the dried leaves of a plant (Microcos paniculata L.) used to improve the digestive system, alleviate diarrhoea, and relieve fever, but information regarding its chemical composition has rarely been reported. The traditional research approach of determining chemical composition has included isolating, purifying, and identifying compounds with high-cost and time-consuming processes. In this study, molecular networking (MN) and fingerprint analysis were integrated as a comprehensive approach to study the chemical composition of Microctis Folium by an ultra fast liquid chromatography-photo diode array detector-triple-time of flight-tandem mass spectrometry (UFLC-DAD-Triple TOF-MS/MS). Large numbers of mass spectrometric data were processed to identify constituents, and the identified compounds and their unknown analogues were comprehensively depicted as visualized figures comprising distinct families by MN. A validated fingerprint methodology was established to quantitatively determine compounds in Microctis Folium. Ultimately, 165 constituents were identified in Microctis Folium for the first time and the identified compounds and approximately five hundred unknown analogues were applied to create visualized figures by MN, indicating compound groups and their chemical structure analogues in Microctis Folium. The validated fingerprint methodology was indicated to be specific, repeatable, precise, and stable and was used to determine 15 batches of samples during three seasons in three districts. Furthermore, seasonal or geographic environmental influences on the chemical profile were estimated by principal coordinate analysis. The results can be used to control the quality of Microctis Folium, observe seasonal or geographic environmental influences on the chemical profiles, and provide a reference for further exploitation of potential active unknown analogues in the future.
Highlights
Microctis Folium (MF) is the dried leaves of a plant (Microcos paniculata L.) native to southern China
165 constituents were identified in MF for the first time, and approximately five hundred unknown analogues were demonstrated by Molecular networking (MN)
Because there is little knowledge about constituents in MF, the MS spectra were continuously searched against all Global Natural Products Social Molecular Networking (GNPS) spectral knowledge to elucidate the chemical profile
Summary
Microctis Folium (MF) is the dried leaves of a plant (Microcos paniculata L.) native to southern China. Several free online MS databases, such as HMDB [11], KEGG [12], Metlin [13], mzCloud, and XCMS Online [14], are readily available, but they mostly emphasize data analyses of known metabolites and are seldom used to identify structures of unknown compounds. Some approaches have been reported to predict the molecular structures of unknown metabolites through MS/MS spectra, including CSI:-FingerID, the MCID MS/MS search program, and the combination of molecular networking with an in-silico MS/MS database [15]. The drawbacks of these approaches are that they have seldom been used to systematically determine the chemical profiles and quantitatively evaluate compounds, including known and unknown constituents in plants
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