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Authenticity Assessment of Fruit Juices using LC-MS/MS and Metabolomic Data Processing

Liquid Chromatography coupled to tandem Mass Spectrometry (LC-MS/MS) with an AB SCIEX 4000 Q TRAP system was used for comprehensive fingerprinting of several fruit juices. Metabolomic data processing tools were used for authentication, i.e. classification of juices and adulteration detection. The developed statistical model was able to reliably detect 25% of orange juice adulteration with apple or grapefruit juice. In addition, high resolution and accurate mass MS and MS/MS measurements using the AB SCIEX TripleTOF 5600 system were performed to identify characteristic markers for fruit juice authenticity.
   In this study, the feasibility of LC-MS/MS techniques employing Q TRAP and TripleTOF systems for metabolomic-based authentication of fruit juices (including apple, blueberry, cranberry, grapefruit, orange, pomegranate, and their mixtures) was explored. Complex LC-MS/MS data were processed using Principal Components Analysis (PCA), Principle Components Variable Grouping (PCVG), and Linear Discriminant Analysis (LDA) to assess the suitability of the data to differentiate juice types and to detect their adulteration. In addition, high resolution and accurate mass MS and MS/MS data were acquired for characteristic marker compounds to empirically calculate their elemental formulas and for tentative identification.