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GNPS - LC MS dataset of Automated Annotation of Complex Natural Products Using A Modular Fragmentation based Structure Assembly Strategy

ABSTRACT: This dataset contains high resolution LC ESI MS2 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 to DA58) LC 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 to LM03) LC MS data of 3 limonoid-type triterpenoid standards used as other types of CNPs for extension of the MFSA workflow. Thymelaeaceae extracts (Thy01 to Thy56).zip LC-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 to CD07) LC-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.

INSTRUMENT(S): Q Exactive

ORGANISM(S): Stellera (ncbitaxon:142737) Daphne (ncbitaxon:66679) Wikstroemia (ncbitaxon:142693) Edgeworthia (ncbitaxon:142180)

SUBMITTER: Mi Zhang Kouharu Otsuki Takashi Kikuchi Wei Li

PROVIDER: MSV000098518 | GNPS | Tue Jul 15 00:50:00 BST 2025

REPOSITORIES: GNPS

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LC MS dataset of Automated Annotation of Complex Natural Products Using A Modular Fragmentation based Structure Assembly Strategy

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