Untargeted LC-HRMS Metabolomics and Chemometrics of Aloe vera Across Diverse Geographical Origins and Cultivation Practices

The chemical composition of Aloe vera leaves was investigated by using liquid chromatography–high-resolution tandem mass spectrometry (LC-HRMS/MS). Five A. vera samples were collected across diverse geographical origins and cultivation practices: PO (Botanical Garden of Portici, Italy), CAN (Gran Canaria, Canary Islands), CA, E, and MM (Marine Reserve of Torre Guaceto, Brindisi, Italy). Analysis of hydroalcoholic organic extracts revealed 77 organic compounds, including ubiquitous primary metabolites (i.e., sugars, amino acids, and fatty acids) and natural products (i.e., phenols and aromatics, terpenes, and anthraquinones). Principal component analysis (PCA) on the raw dataset indicated a clear separation of samples depending on their geographical origins. PO samples showed high amounts of citric acid, the anthraquinone aloe-emodin, and the alkaloids tropine and tropinone. CAN samples showed high content of malic, citramalic, citraconic, erucic, and 3-dehydroquinic acids. CAN and PO samples contained high amounts of jasmonic, quinic, and 4-methoxycinnamic acids along with aloesin, tyramine, coumarin, and saponarin. Among the Brindisi samples, MM contained high amounts of limonene and α-linolenic acid. CA, E, and MM samples presented high amounts of eritrose-4-phosphate, glucose-1-phosphate, and fructosyl valine along with ginsenoside, proline, and ascorbic acid. These findings indicate that geographical origins and cultivation practices affect to different extents the metabolite profile of A. vera plants.