2026-10-11T04:55:00Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33981606 2026-09-24T11:13:33Z category_4 category_272 category_873 category_39 category_734 category_931 portal_63 item_type_3 month_year_09_2026

An N,N‑Dimethylethylenediamine-Derivatized In Silico Mass Spectral Library for Comprehensive Profiling of Isothiocyanates in Brassicaceae Plants Huidan Li (25103688) Ye Liu (296340) Jun Ding (80820) Biochemistry Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Ecology Biological Sciences not elsewhere classified Information Systems not elsewhere classified underexplored structural diversity spectral prediction rules poor mass spectrometry itc structural diversity facilitates functional studies derived bioactive metabolites dependent fragmentation patterns bioactive hydrolysis products naturally occurring itcs 50 endogenous itcs including 4 low ms fragmentation behaviors systematic itc annotation brassicaceae plants isothiocyanates brassicaceae plants systematic exploration abundance itcs work provides valuable resource subsequently translated promoting properties nanomolar level n </ limited availability diverse health developed workflow detailed characterization derivatization strategy comprehensive profiling authentic standards abundance compounds >- dimethylethylenediamine Isothiocyanates (ITCs) are bioactive hydrolysis products of glucosinolates in Brassicaceae plants with diverse health-promoting properties. However, comprehensive profiling of ITCs remains challenging due to the limited availability of authentic standards, the underexplored structural diversity of naturally occurring ITCs, and poor mass spectrometry (MS) detection sensitivity. Here, we established a <i>N</i>,<i>N</i>-dimethylethylenediamine (DMEDA) derivatization strategy and constructed an in silico MS/MS library for systematic ITC annotation. DMEDA derivatization markedly improved LC–MS detection sensitivity, enabling the reliable detection of low-abundance ITCs with limits of detection at the nanomolar level. Detailed characterization of the MS/MS fragmentation behaviors of derivatized ITC standards revealed subclass-dependent fragmentation patterns, which were subsequently translated into spectral prediction rules for the generation of an in silico mass spectral library with 2209 simulated ITC structures. Application of the developed workflow to Brassicaceae plant samples enabled the annotation of 50 endogenous ITCs, including 4 low-abundance compounds that were previously not reported. Our work provides a valuable resource for the systematic exploration of ITC structural diversity and facilitates functional studies of glucosinolate-derived bioactive metabolites. 2026-09-24T00:00:00Z Dataset Dataset 10.1021/acs.analchem.6c04198.s001 https://figshare.com/articles/dataset/An_N_N_Dimethylethylenediamine-Derivatized_In_Silico_Mass_Spectral_Library_for_Comprehensive_Profiling_of_Isothiocyanates_in_Brassicaceae_Plants/33981606 CC BY-NC 4.0