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In this study, we aimed to (i) better understand the phytochemical composition of extracts prepared from the leaves and roots with rhizomes of the scarcely studied Iris versicolor , and (ii) propose optimal extraction conditions (solvent composition, temperature, time) for the isolation of bioactive compounds. A UHPLC-QTOF-MS/MS targeted screening method was applied in combination with in silico fragmentation. The analysis revealed a total of 106 target metabolites, many of which are reported to occur in I. versicolor for the first time. (Iso)flavonoids were the most abundant compounds, followed by terpenoids, phenols, xanthones, phenolic acids, quinones, and steroids, with quinones being reported for the first time in this species. Terpenoids were characteristic of roots with rhizomes, while xanthones dominated in the leaves. Based on the varied experimental conditions, surface response analysis generated significant models for the extraction of terpenoids, quinones, and steroids. Our research provides valuable insight for the effective medicinal and commercial use of I. versicolor. [Display omitted] • A UHPLC-QTOF-MS/MS method was developed for metabolic screening of Iris versicolor. • 106 secondary metabolites detected, including phenolics and terpenoids. • Xanthones dominated in the leaves, while roots were rich in terpenoids. • Quinones reported to occur in I. versicolor for the first time. • Significant extraction models for terpenoids, steroids, and quinones. [ABSTRACT FROM AUTHOR]