An In-House MS/MS Spectral Library of Flavonoids and Prenylated Flavonoids

This file contains a curated MS/MS spectral library compiled from high-resolution mass spectrometry (HRMS) data acquired using Orbitrap (IQ-X, Q-exactive HF) instruments. The library focuses on flavonoids and prenylated flavonoids. Spectra were acquired at multiple collision energies ranging from 10-100 eV in 10 eV increments, in both positive and negative ionization modes. Each entry includes title summarizing compound name, intrument, MS level, collision energy, resolution and adduct for which the fragmentation spectra was collected. Many other atributes are listed such as: retention time, fragmentation_method, instrument, ionmode, name, pepmass, acquistionnum, authors, CAS, centroided, charge, chromatography metadata, ID, formula, inchi, inchikey, smiles, links to pubchem and chemspider, ionization, resolution, fragment peak list. The library was created using adopted RMassBank R package (https://doi.org/10.1002/jms.3131), and is intended for use in metabolomics workflows (e.g. compound annotation or development of machine learning tools).