The data set in PI mode was recently used in the proof of concept to demonstrate the utility of Inventa 60 . This is a metabolomic bioinformatic workflow designed to streamline NEs selection with a high potential for containing structurally novel NPs. It bases the computation on the in-depth untargeted UHPLC-HRMS 2 metabolite profiling and annotations results from tools like Sirius. The application of Inventa on the Celastraceae set highlighted the ethyl acetate extract of the roots of Pristimera indica (Willd.) A.C.Sm. (Q11075650) for containing potentially new NPs. In this study, an in-depth phytochemical investigation of the P. indica roots extracts led to the isolation and characterization of thirteen new β-agarofuran compounds (Q104375349), including five of them with a new 9-oxodihydro-β-agarofuran base scaffold . Thanks to the inclusion of the MS 2 spectra of all those compounds in the GNPS experimental DB, and the continuous identification workflow, these identifications are already found in the annotation results for the present set.