Mass Spectral Data of Primary and Secondary Metabolites Changes in Medicinal Plants by Solvent Polarity.

Solvent polarity is a critical factor in metabolite extraction from plants, influencing the recovery of primary and secondary metabolites. Plants contain not only the primary metabolites but also a variety of secondary metabolites with low polarity, which favor a higher proportion of organic solvents. In this repository, 248 representative Korean medicinal plants were examined, and a total of 744 samples were prepared using water and ethanol as extraction solvents with three different polarities (100% water, 50% ethanol, and 100% ethanol).

Identification of novel dimers and chemical profiling of acid amide alkaloids in Piper nigrum.

Peppers (Piper nigrum L.) are distinguished by their pungent flavor and aroma. Piperine is a major acid-amide alkaloid with a piperidine ring that gives pepper its flavor and scent.

Mass spectrometry data on specialized metabolome of medicinal plants used in East Asian traditional medicine.

Traditional East Asian medicine not only serves as a potential source of drug discovery, but also plays an important role in the healthcare systems of Korea, China, and Japan. Tandem mass spectrometry (MS/MS)-based untargeted metabolomics is a key methodology for high-throughput analysis of the complex chemical compositions of medicinal plants used in traditional East Asian medicine. This Data Descriptor documents the deposition to a public repository of a re-analyzable raw LC-MS/MS dataset of 337 medicinal plants listed in the Korean Pharmacopeia, in addition to a reference spectral library of 223 phytochemicals isolated from medicinal plants.

Investigation of Chemical Profiles of Different Parts of Using a Combination of Molecular Networking Methods with Mass Spectral Data from Two Ionization Modes of LC/MS.

Plants produce numerous secondary metabolites with diverse physicochemical properties. Because different parts of a single plant produce various components, several spectroscopic methods are necessary to inspect their chemical profiles. Mass spectral data are recognized as one of the most useful tools for analyzing components with a wide range of polarities.

α-Glucosidic hydroquinone derivatives from Viburnum erosum.

Six undescribed compounds (1-6) were isolated from the leaves of Viburnum erosum along with four known compounds 7-10. The structures were determined by NMR and MS spectroscopic analyses, and their absolute configurations were established by chemical and spectroscopic methods. Compounds 1-6 were α-glucosidic hydroquinone derivatives with different linear monoterpenoid structures.

Targeted Isolation of Cytotoxic Sesquiterpene Lactones from by the NMR Annotation Tool, SMART 2.0.

Small Molecular Accurate Recognition Technology (SMART 2.0) has recently been introduced as a NMR-based machine learning tool for the discovery and characterization of natural products. We attempted targeted isolation of sesquiterpene lactones from with the aid of structural annotation by SMART 2.

The Rapid Discrimination and Quality Assessment of Three Species Using H NMR Spectrometry.

The husks and fruits of species (Rutaceae) are the popular pungent and spicy ingredients of foods and the traditional medicines in many countries. Three species, . , .

Exploring novel secondary metabolites from natural products using pre-processed mass spectral data.

Many natural product chemists are working to identify a wide variety of novel secondary metabolites from natural materials and are eager to avoid repeatedly discovering known compounds. Here, we developed liquid chromatography/mass spectrometry (LC/MS) data-processing protocols for assessing high-throughput spectral data from natural sources and scoring the novelty of unknown metabolites from natural products. This approach automatically produces representative MS spectra (RMSs) corresponding to single secondary metabolites in natural sources.