FOODOMIC PROFILE OF JABUTICABA PEEL AND SEED: A BIOINFORMATICS APPROACH

The Myrciaria cauliflora, also known as jaboticaba, is a Brazilian fruit tree rich in nutrients and bioactive compounds. However, this fruit’s most valuable parts are usually discarded. The study of unused fruit parts is relevant since the utilization of by-products is becoming an important source of bioactive compounds. Therefore, our work aims to perform an untargeted bioactive compound screening of jaboticaba peel (JBTC) and seed (JBTS) with high throughput analytical methods coupled to a bioinformatics approach for compounds identification. JBTC and JBTS were extracted with acidified methanolic solution in an ultrasonic water bath and analysed by UPLCQE-MS/MS (mass range: 100–1000 m/z). Data was acquired on a BEH C18 column (50 mm × 2.1 mm, 1.7 µm) at 30 °C. The mobile phase consisted of 1% formic acid in water (A) and acetonitrile (B), and the gradient started at 0-7% B (0-4 min), followed mostly by 10% B increases in 1 to 4 min intervals, until 95% B (25-35 min), and returning to 100% A until 39 min. MS-DIAL v. 4.9 software and the LC-MS-MS-Spectra library (MassBank of North America) were used for the identification of compounds (0-2000 Da) in both ESI modes. MS-DIAL results matched 67 compounds in negative and 42 in positive modes, after blank filtering. After data curation and application of the filtering criteria, 42 compounds were tentatively identified, including amino acids, saccharides, organic acids, anthocyanins, and quercetin derivatives, among other compounds. Data exploration with principal component analysis shows a clear separation between JBTS and JBTC profiles. Hierarchical clustering also evidenced the profile differences between samples, being anthocyanins and quercetin derivatives mostly present in JBTC, while phenolic acids are more present in JBTS. This bioinformatic approach with MS-DIAL has effectively described the foodomic profile of jabuticaba peel and seed, enabling the comparison of these by-products’ bioactive compounds.