Applications of ultrahigh performance liquid chromatography electrospray ionization Q-Orbitrap mass spectrometry and QuEChERS for fingerprinting and identification of molecular markers in orange juices

Abstract

This study explored the use of UHPLC/ESI Q-Orbitrap HRMS-based nontarget metabolomics and QuEChERS for fingerprinting and profiling of orange juices for purposes of assessing authenticity and consumer protection. UHPLC/ESI Q-Orbitrap Full MS and Full MS/dd-MS2 (TopN) data allowed for principle component analysis (PCA), clustering, and differential analysis, and identification of molecular markers. By differential analysis, orange juices made “From Concentrate” (FCs) and “Not From Concentrate” (NFCs) were distinguished in the PCA score plot. Common citrus flavonoids such as tangeretin, nobiletin, hesperidin, and narirutin from orange juices were identified. Steviol glycosides (stevioside and rebaudioside A) were also identified in orange juice/beverage in which stevia extracts had been added as sweeteners. The use of UHPLC/ESI Q-Orbitrap and QuEChERS was practical to distinguish FCs and NFCs, and identify citrus flavonoids and other molecular markers. The identified markers can be used to develop quantitative methods and establish their benchmarks for orange juice authentication and quality.