Rationalising the retro-Diels-Alder fragmentation pattern of viscutins using electrospray interface-tandem mass spectrometry coupled to theoretical modelling.
Babra MoyoYolanda NovokozaNikita Tawanda TavengwaNikolai KuhnertKevin LobbNtakadzeni Edwin MadalaPublished in: Rapid communications in mass spectrometry : RCM (2023)
Therefore, the results of the current study showed that computational tools such as MS2LDA are essential in uncovering some gas-phase fragmentation reactions of molecules in MS and that theoretical modelling is a powerful tool in rationalising these reactions in metabolite identification.
Keyphrases
- mass spectrometry
- liquid chromatography
- tandem mass spectrometry
- high performance liquid chromatography
- gas chromatography
- ultra high performance liquid chromatography
- high resolution mass spectrometry
- simultaneous determination
- multiple sclerosis
- ms ms
- high resolution
- solid phase extraction
- bioinformatics analysis