Uncovering chemotypic variations in commercial Gui-Yujin product: High-abundance furanogermenone as a chemotaxonomic marker via GC-Orbitrap-HRMS

Gui-Yujin, officially derived from the radix of Curcuma kwangsiensis , is an economically important medicinal crop rich in bioactive sesquiterpenes. However, chemotypic variation in commercial materials complicates botanical authentication and quality control. Here, GC-Orbitrap-HRMS coupled with equidistant region of interest-multivariate curve resolution (eROI-MCR) was used to profile commercial Gui-Yujin and resolve co-eluting volatile and semi-volatile components. A multidimensional in silico workflow integrating retention index prediction, theoretical mass spectral matching, and a custom Curcuma database prioritized a prominent high-abundance unknown sesquiterpene. Following preparative isolation, HRMS and comprehensive NMR analyses identified this compound as furanogermenone. Furanogermenone was consistently detected in the investigated commercial samples but was undetected in an authenticated Guangxi-Ezhu reference material derived from the same official botanical source. Although the crude drugs showed highly consistent microscopic characteristics, morphological examination of flowering plants from the cultivation population supported their identification as cultivated C. cf. kwangsiensis and revealed a subtle difference from the typical form. These chemical and botanical findings indicate a distinct chemical phenotype in the investigated commercial population and support furanogermenone as a promising diagnostic chemotaxonomic marker for commercial Gui-Yujin, providing a practical basis for future botanical re-evaluation and quality control of Curcuma -derived medicinal crops.