A Structure Database and In Silico Mass Spectral Library for In-depth Profiling of Glucosinolates in Plants by High-Resolution Tandem Mass Spectrometry

Data supplement for publication "A Structure Database and In Silico Mass Spectral Library for In-depth Profiling of Glucosinolates in Plants by High-Resolution Tandem Mass Spectrometry (Data Supplement)" (2025) Jing Lia,b, Jie Gaoc, Guangqin Caic, Jun Dinga* a. State Key Laboratory of Plant Diversity and Specialty Crops, Wuhan Botanical Garden, Chinese Academy of Sciences, Wuhan, 430074, Chinab. University of Chinese Academy of Sciences, Beijing, 100049, China.c. Key Laboratory of Biology and Genetic Improvement of Oil Crops, Ministry of Agriculture and Rural Affairs, Oil Crop Research Institute of the Chinese Academy of Agricultural Sciences, Wuhan, 430074, China * Corresponding author Email: [e-mail] ----Content:1) Developement: The chemical information and development of GSL in silico library2) MSP library: spectra in NIST MSP format (use with MS-Dial)3) NIST library: NIST23 compatible GSL library (use with NIST MS Search)4) Reference spectra msp: GSL authentic MS/MS spectrum in NIST MSP format (generated by Thermo QE HF-X MS (HCD), for searching NIST MS-Search) Version 1.0July 24 2025