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The exponential growth of untargeted metabolomics data, now reaching billions of mass spectra in public repositories, benefits from reannotation strategies for data reuse. While tandem mass spectromet...

Idesia polycarpa Maxim (Salicaceae) is a well-studied plant producing various hydroxycyclohexenone (HCH) ester derivatives, which constitute most of its secondary metabolites. However, these major metabolites have been reported as unrelated to the alpha-melanocyte stimulating hormone (α-MSH) induced microphthalmia-associated transcription factor (MITF) expression observed in B16F10 melanoma cells, suggesting they may not be responsible for the antimelanogenic effect previously seen with the crude extract. To resolve this discrepancy and identify the bioactive metabolites in the crude extracts, the chemical diversity of I. polycarpa was reanalyzed using Mass Spec Query Language (MassQL)-enhanced molecular networking analysis, which indicated the presence of molecular families of phenolic glycosides without HCH esters. Following the MassQL-guided strategy to uncover the compounds responsible for the bioactivity, a targeted isolation study yielded five previously undescribed compounds and three known compounds, consistent with the MassQL annotations. Notably, one of the isolated non-HCH ester compounds, compound 1, demonstrated significant inhibition of α-MSH-induced melanogenesis via tyrosinase inhibition and MITF downregulation. This finding provides a potential explanation for the previously observed antimelanogenic activity of the crude extract, addressing the inconsistency associated with the major metabolites.

YouTube video by Ometa Labs

Covering: 2015 to 2025Chemical crosstalk is universal to all life, niche-specific, and essential to thrive. This crosstalk is mediated by a large diversity of molecules, including metal ions, small mo...

Mass spectrometry data mining tools enabled the creation of an MS/MS spectral library containing hundreds of N-acyl lipids, including conjugates with short-chain fatty acids. This resource enabled the...

YouTube video by Ometa Labs

Natural products and their derivatives make up the majority of FDA-approved small molecule drugs, yet natural products discovery still plays a small role in pharmaceutical R&D. Learn how Ometa Flo...

Tandem mass spectrometry (MS/MS) is a powerful technique for structural identification of small molecules, yet a significant portion of MS/MS spectra from untargeted experiments remain unidentifiable ...

YouTube video by Ometa Labs

Reproducible analytical instrumentation system performance is critical for mass spectrometry, particularly metabolomics, aptly named system suitability testing. We identified a need based on literatur...

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