LC-MS/MS Raw Files: Anthocyanin identification from mixed flavonoid populations in flowers by positive and negative mode LC-MS/MS

This data set includes the raw files for methanolic extracts of Clitoria ternatea and Viola sororia run in LC-MS/MS which we obtained for the purpose of qualitatively identifying anthocyanin and flavonol molecules present in such flowering plants. Anthocyanins are the primary pigments found in flowers and fruits and we aim to develop a rapid and sensitive mass spectrometry-based workflow to identify anthocyanins and their sugar an acyl substituents and differentiate them from a mixed flavonoid population. Targeting anthocyanins and flavonols, we first searched the MS1 data for high-mass (>300 Da) chromatographic peaks in the 5-12.5 minute region of our gradient where we expected such molecules to elute. After identifying potential peaks, we then searched the MS2 spectra associated with these peaks, based on the apparent parent mass in the MS1 domain, looking for obvious signs of anthocyanidin or flavonol aglycone fragments, which appear prominently under our fragmentation scheme below ∼350 Da. Once parent adducts and associated MS2 spectra were assigned, we then manually annotated the fragmentation spectra based on observed losses associated with various sugar or acid moieties being cleaved from the central aglycone structure.