MassGraph contains 28104 compounds of flavonoid, and by clustering compounds with same 2D structure into one class, a total number of 17439 classes are retrieved. These classes are divided into five different kinds of flavonoid: flavone, flavonol, flavanone, flavane, and Flavanol. Subsequently, these compounds are fragmentated in silico to imitate the process of Mass spectrometry experiments. The following charts show the information of MassGraph:

Chart 1. Compounds distribution in different molecular weight (M.W.) range. The line in the fusion chart shows the total number of compounds in different range of M.W. The compound number reaches the peak in range of 300~400g/mol and gradually declined with M.W. increases. the pie chart shows the proportion of five kinds of flavonoid in total number of compounds. Flavonol (34.33%), flavone (32.51%), flavanone (18.65%) are in the majority of total compounds. The bar chart shows the proportion of different flavonoids in different range of M.W., which is identically with the pie chart as a whole.

Chart 2. Fragments and compounds distribution in different molecular weights (M.W.). The scatter chart in the multi-chart shows the total number of compound-fragment pairs (cfp) in different M.W. The y axis is adaptted by logarithmic formula. A general increase trend of cfp number with M.W. increasing indicates that the number of fragments generated from compounds is positively correlated with M.W. The line chart and the bar chart shows the number of compounds and different flavonoids in different M.W. a more precise chart compared to Chart 1.

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