An integrated strategy to quantitatively differentiate chemome between Cistanche deserticola and C. tubulosa using high performance liquid chromatography–hybrid triple quadrupole-linear ion trap mass spectrometry

• Published in: Journal of Chromatography A 2016-01, Vol.1429, p.238-247
• Main Authors: Song, Yuelin, Song, Qingqing, Li, Jun, Zhang, Na, Zhao, Yunfang, Liu, Xiao, Jiang, Yong, Tu, Pengfei
• Format: Article
• Language: English
• Subjects: Algorithms; Cadmium; Chromatography; Cistanche deserticola; Cistanche tubulosa; Economics; High performance liquid chromatography–hybrid triple quadrupole-linear ion trap mass spectrometry; Liquids; Metabolites; Phenylethanoid glycosides; Quantitative chemome; Statistical methods; Strategy
• ISSN: 0021-9673
• DOI: 10.1016/j.chroma.2015.12.045

•A strategy was proposed for comprehensive targeted and comparative metabolomics.•EMS, Prec, predefined MRM, NL, and triggered EPI were used for component screening.•513 components were detected from CH, and 379 ones were annotated.•sMRM was employed for large-scale relatively quantitative analysis of 513 targets.•Betaine, TCA intermediates, and PhGs were responsible to distinguish CD and CT. It is important to conduct large-scale detection, identification, and quantitation of metabolites in a given sample. Herein, a practical strategy was proposed to quantitatively compare the chemome between Cistanche deserticola (CD) and C. tubulosa (CT), which have been widely believed as the ideal edible and medicinal plants for conquering the deserts. The entire workflow was implemented on high performance liquid chromatography–hybrid triple quadrupole-linear ion trap mass spectrometer and consisted of three primary steps: (1) component detection and identification, various mass spectrometric approaches were applied to globally screen the chemical constituents, and structural elucidation was achieved by comparing with authentic compounds, analyzing MS2 spectra, and referring to the literature along with accessible databases; (2) comprehensive relative quantitation, scheduled multiple reaction monitoring algorithm was introduced for relative quantitation of all detected ingredients; and (3) chemome comparison, the quantitative dataset was subjected for multivariate statistical analysis to carry out comparative study. A total of 513 metabolites were detected and relatively quantitated, and 379 ones were annotated. Betaine, Krebs cycle intermediates, phenylethanoid glycosides, and iridoids were picked out as the chemical markers being responsible for the discrimination of the chemical profiles between CD and CT. Above all, the quantitative chemome of CD and CT were exhaustively characterized and compared, which could advance their values concerning drug development, economics, and desertification control. The proposed strategy is expected as a reliable choice for widely targeted metabolomics of plants.