Alleviating the Reference Standard Dilemma Using a Systematic Exact Mass Suspect Screening Approach with Liquid Chromatography-High Resolution Mass Spectrometry

2013 ◽  
Vol 85 (21) ◽  
pp. 10312-10320 ◽  
Author(s):  
Christoph Moschet ◽  
Alessandro Piazzoli ◽  
Heinz Singer ◽  
Juliane Hollender
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Reference Standard ◽  
Exact Mass ◽  
Suspect Screening ◽  
Screening Approach ◽  
High Resolution Mass ◽  
Resolution Mass

scholarly journals Study of Grape Polyphenols by Liquid Chromatography-High-Resolution Mass Spectrometry (UHPLC/QTOF) and Suspect Screening Analysis

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Riccardo Flamini ◽  
Mirko De Rosso ◽  
Luigi Bavaresco
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Molecular Formula ◽  
Screening Analysis ◽  
Suspect Screening ◽  
High Resolution Mass ◽  
Negative Ionization ◽  
Resolution Mass

Suspect screening analysis is a targeted metabolomics method in which the identification of compounds relies on specific available information, such as their molecular formula and isotopic pattern. This method, coupled to liquid chromatography-high-resolution mass spectrometry, is effective in the study of grape metabolomics, in particular for characterization of flavonols, stilbene derivatives, and anthocyanins. For identification of compounds expected in the samples, a new database of putative compounds was expressly constructed by using the molecular information on potential metabolites of grape and wine from the literature and other electronic databases. Currently, this database contains around 1,100 compounds. The method allows identification of several hundred grape metabolites with two analyses (positive and negative ionization modes), and performing of data reprocessing using “untargeted” algorithms also provided the identification of some flavonols and resveratrol trimers and tetramers in grape for the first time. This approach can be potentially used in the study of metabolomics of varieties of other plant species.

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