LC-MS dataset of "Automated Annotation of Complex Natural Products Using A Modular Fragmentation-based Structure Assembly (MFSA) Strategy"

This dataset contains high-resolution LC-ESI-MS/MS data (.raw and .mzML format) and corresponding metadata for the analysis of standard compounds and plant extracts, with a focus on daphnane-type diterpenoids and Thymelaeaceae-related plant materials, together with limonoids and crude drugs. The data are organized into five separate archives: daphnane-type diterpenoids (DA01–DA58).zipLC-MS data of 58 structurally confirmed daphnane-type diterpenoid standards. These reference compounds were used to build spectral libraries and assist in the annotation of structurally related natural products. limonoid-type triterpenoids (LM01–LM03).zipLC-MS data of 3 limonoid-type triterpenoid standards used as other types of CNPs for extension of the MFSA workflow. Thymelaeaceae extracts (Thy01–Thy56).zipLC-MS data of 56 extracts from various species and parts of plants in the Thymelaeaceae family, prepared using standardized extraction protocols. Crude drug extracts (CD01–CD07).zipLC-MS data of 7 crude drug samples used for the extension application of the CNPs-MFSA workflow. Each archive contains: .raw files: LC-MS raw data for each sample. .mzML files: converted LC-MS raw data for each sample. Metadata files: detailing sample ID, species or compound name, origin, instrument model, acquisition mode, and collision energy.