Classification of Stevia rebaudiana chemotypes through steviol glycosides and their identified malonyl forms by liquid chromatography coupled to high-resolution mass spectrometry analysis.

Untargeted LC-HRMS dataset from : Stevia rebaudiana (Bertoni) is well-known for its sweet taste, attributed to steviol glycosides (SGs) contained in its leaves. Diverse genotypes have been widely cultivated and a way to decipher structures of SGs in combination with sensorial attributes is needed. SGs from 20 genotypes of Stevia rebaudiana (Bertoni) were extracted via simple liquid extraction and tentatively identified using LC-ESI-HRMS untargeted metabolomics, enabling the annotation of 114 SGs at different confidence levels. We identified the presence of original malonylated-SGs (up to 36%), acetylated-SGs and unidentified other families, and confirmed the structure of malonyl-Reb A by 1D and 2D-NMR analysis after purification. Targeted identification and absolute quantification of 16 SGs were performed, using calibration curves with analytical standards. Statistical analyses were applied to help SGs-based classification of stevia within 5 classes. This approach, combining targeted and untargeted metabolomics, may facilitate genotype choice for industrial applications and market appeal based on SG proportions.