title: Metabolomics driven analysis of six Nigella species seeds via UPLC-qTOF-MS and GC-MS coupled to chemometrics.
abstract: Nigella sativa, commonly known as black cumin seed, is a popular herbal supplement that contains numerous phytochemicals including terpenoids, saponins, flavonoids, alkaloids. Only a few of the ca. 15 species in the genus Nigella have been characterized in terms of phytochemical or pharmacological properties. Here, large scale metabolic profiling including UPLC-PDA-MS and GC-MS with further multivariate analysis was utilized to classify 6 Nigella species. Under optimized conditions, we were able to annotate 52 metabolites including 8 saponins, 10 flavonoids, 6 phenolics, 10 alkaloids, and 18 fatty acids. Major peaks in UPLC-MS spectra contributing to the discrimination among species were assigned as kaempferol glycosidic conjugates, with kaempferol-3-O-[glucopyranosyl-(1→2)-galactopyranosyl-(1→2)-glucopyranoside, identified as potential taxonomic marker for N. sativa. Compared with GC-MS, UPLC-MS was found much more efficient in Nigella sample classification based on genetic and geographical origin. Nevertheless, both GC-MS and UPLC-MS support the remote position of Nigella nigellastrum in relation to the other taxa.
authors.affiliation: Pharmacognosy Department, College of Pharmacy, Cairo University, Kasr el Aini st., P.B. 11562, Cairo, Egypt. Electronic address: mfarag73@yahoo.com.
authors.forename: Mohamed A
authors.initials: MA
authors.lastname: Farag
authors.affiliation: Pharmacognosy Department, College of Pharmacy, Ain Shams University, Cairo, Egypt.
authors.forename: Haidy A
authors.initials: HA
authors.lastname: Gad
authors.affiliation: Institute for Botany, University for Natural Resources and Life Sciences (BOKU), Vienna, Austria.
authors.forename: Andreas G
authors.initials: AG
authors.lastname: Heiss
authors.affiliation: Leibniz Institute of Plant Biochemistry, Department of Bioorganic Chemistry, Weinberg 3, D-06120 Halle (Saale), Germany.
authors.forename: Ludger A
authors.initials: LA
authors.lastname: Wessjohann
mesh_terms: D001688:Biological Products; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D015394:Molecular Structure; D031844:Nigella / Q000737:chemistry*; D010936:Plant Extracts / Q000737:chemistry*; D012639:Seeds / Q000737:chemistry*
chemical_list: D001688:Biological Products; D010936:Plant Extracts
keywords: Black cumin; GC; GC–MS; HCA; MS; Metabolomics; N. arvensis; N. damascena; N. hispanica; N. nigellastrum; N. orientalis; N. sativa; NH; NS; Natural products; Nigella hispanica; Nigella sativa; PCA; Principal component analysis; QC; UPLC; UPLC–MS; gas chromatography; hierarchical cluster analysis; mass spectrometry; principal component analysis; quality control; ultra performance liquid chromatography