ArticlePhytochemistry letters2017
Strategies for dereplication of natural compounds using high-resolution tandem mass spectrometry.
Article in Phytochemistry letters, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Genomic and Metabolomic Insights into Metabolites of aMarine drugs · 2025Article
- High-Resolution Isolation of Natural Products: Efficient Combination of Dryload Injection and HPLC Gradient Transfer.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Innovative molecular networking analysis of steroids and characterisation of the urinary steroidome.Scientific data · 2024Article
- Advanced high-resolution chromatographic strategies for efficient isolation of natural products from complex biological matrices: from metabolite profiling to pure chemical entities.Phytochemistry reviews : proceedings of the Phytochemical Society of Europe · 2024Review
- Rapid Screening of Polyol Polyketides from Marine Dinoflagellates.Analytical chemistry · 2022Article
- Mass spectrometry data on specialized metabolome of medicinal plants used in East Asian traditional medicine.Scientific data · 2022Article
- Feature-Based Molecular Networking Discovery of Bromopyrrole Alkaloids from the Marine SpongeJournal of natural products · 2022Review
- Phormidepistatin from the Cyanobacterium UIC 10484: Assessing the Phylogenetic Distribution of the Statine Pharmacophore.Journal of natural products · 2021Article
- A Soft Spot for Chemistry-Current Taxonomic and Evolutionary Implications of Sponge Secondary Metabolite Distribution.Marine drugs · 2021Review
- The integration of LC-MS and NMR for the analysis of low molecular weight trace analytes in complex matrices.Mass spectrometry reviews · 2020Review
- Natural Products Diversity in Plant-Insect Interaction betweenMolecules (Basel, Switzerland) · 2019Article
- Synergy and antagonism in natural product extracts: when 1 + 1 does not equal 2.Natural product reports · 2019Review
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2 authors.
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Abstract
Complete structural elucidation of natural products is commonly performed by nuclear magnetic resonance spectroscopy (NMR), but annotating compounds to most likely structures using high-resolution tandem mass spectrometry is a faster and feasible first step. The CASMI contest 2016 (Critical Assessment of Small Molecule Identification) provided spectra of eighteen compounds for the best manual structure identification in the natural products category. High resolution precursor and tandem mass spectra (MS/MS) were available to characterize the compounds. We used the Seven Golden Rules, Sirius2 and MS-FINDER software for determination of molecular formulas, and then we queried the formulas in different natural product databases including DNP, UNPD, ChemSpider and REAXYS to obtain molecular structures. We used different in-silico fragmentation tools including CFM-ID, CSI:FingerID and MS-FINDER to rank these compounds. Additional neutral losses and product ion peaks were manually investigated. This manual and time consuming approach allowed for the correct dereplication of thirteen of the eighteen natural products.
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