Identification of Phytochemical Compounds in Coffea arabica Whole Coffee Cherries and Their Extracts by LC-MS/MS

The current work assessed the phytochemical contents of Arabica whole coffee cherry (WCC) and its two commercially available extracts: a minimum 40% chlorogenic acid (CGA; WCCE-1) and 70% caffeine (WCCE-2). Mass spectrometry analyses tentatively identified 219 phytochemicals in the three coffee samples, which is, so far, the largest number of identifications in a single study. A new group of CGA derivative namely caffeoylvaleroylquinic acid (CVQA) was identified in the three samples. Moreover, three 5-hydroxytryptamide derivatives (C₂₀-5HT, C₂₂-5HT, and C₂₄-5HT) were identified in WCC but not in the extracts. Two groups of atractyligenin derivatives (carboxyatractyligenin and noncarboxyatractyligenin) were identified in the three samples. Furthermore, our results show that both extracts retained a large number of phenolic and other potentially bioactive compounds that were naturally present in whole coffee cherry (WCC).