Evaluation of different HR-LC MS/MS methods and post-acquisition data interpretation for the reliable identification of plant metabolites in human urine

We aimed to evaluate different MS methods for supporting the identification of various families of plant metabolites including coumarins, phenylpropanoids, flavones, isoflavones, flavonones, flavanols, flavonols in urine. Proper acquisition of high resolution full scan mass spectrometric data allowed a post-acquisition data processing. In particular, by using on line MS/MS libraries spectral data from untargeted experiments can be mined for qualitative information about any compound or its metabolite without a priori knowledge. Here we proposed the complete work flow:the simultaneous MS and MS/MS data acquisition in high resolution-high mass accuracy mode followed by data interpretation via external library matching on MassBank is suggested to be a very effective tool for untargeted metabolomics urine screening dedicated to nutritional studies