This study explored the use of ultrahigh-performance
liquid chromatography
electrospray ionization quadrupole Orbitrap high-resolution mass spectrometry
(UHPLC/ESI Q-Orbitrap MS) and three extraction methods that included
Dilution (1:1 with solvent buffer), QuEChERS Step I, and QuEChERS
Step I&II for fingerprinting and identification of molecular authenticity
markers in apple and grape juices. Of the three extraction methods,
Dilution allowed for the most number of compounds to be detected for
fingerprinting and revealed the most differences between samples.
However, the three methods yielded similar principal component analysis
(PCA) score plot pattern recognition (clusters, relative positioning).
Dilution can be used for fingerprinting and profiling of apple and
grape juices, while QuEChERS Step I was preferred because it provided
relatively clean sample extracts, which helped maintain the performance
of Q-Orbitrap over time for routine applications. QuEChERS Step I&II
was not recommended because the incorporated cleanup step could remove
important identifiable components from the matrix. QuEChERS Step I
provided reproducible PCA score plots and extracted key markers such
as kaempferol 3-O-glucoside and quercetin 3-O-glucoside (flavonols), phloridzin (phloretin 2′-O-glucoside; chalcones), and resveratrol and piceid (polydatin;
stilbenes, nonflavonoid phenols) from apple and grape juices. Resveratrol,
piceid, kaempferol 3-O-glucoside, and quercetin 3-O-glucoside were in high amounts in red grape juices, while
phloridzin was high in apple juices. These markers often showed similar
patterns (relative amount) in the trend charts, and their amounts
varied among the same type of juice. The UHPLC/ESI Q-Orbitrap along
with the Dilution or QuEChERS Step I method can serve as a practical
HRMS-based nontarget metabolomics approach for fingerprinting and
identification of markers, which can be potentially used to develop
quantitative methods for juice authentication.
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-MS 2 (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.
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