Annotation and information of Arabidopsis thaliana seed specialized metabolome

Identification (ID), Ionization mode (ESI), m/z (mass/charge), Retention Time (RT), Molecular Network clusters, Metabolic category (based on molecular network clusters and annotation based on standards and public databases), source of the annotation, the level of annotation (According to Alseekh et al. 2021 [DOI:10.1038/s41592-021-01197-1] (A) Compounds identified with chemical standards, B. Putatively annotated compounds : (Bi) based on m/z + RT and/or spectral matching with public m/z + RT and/or spectral libraries and (Bi). based on manual annotation with Sirius software (Dührkop et al. 2019 [DOI:10.1038/s41592-019-0344-8]), (D) Putatively annotated compounds based on m/z matching with m/z library. (M) Putatively characterized compound metabolic category based on molecular network [i.e. based on spectral similarity to known compounds of a chemical class]) and QC variation (variation of the considered metabolite accross quality control sample) are indicated for each metabolite.
n/N= metabolite or cluster from negative ionization mode, p/P= metabolite or cluster from positive ionization mode.