Thanks for considering! The application is small molecules, so transition list column headers would be:
Molecule List Name Precursor Name Precursor Formula Precursor Adduct Precursor Charge Product m/z Product Charge Explicit Retention Time Explicit Collision Energy InChiKey Explicit Declustering potential Label Type
For example inputs, see this reference https://sciex.com/Documents/tech notes/quant_qual_Metabolomics_AnalysisQTRAP.pdf
Is this helpful, or is there other transition list information that you need?
To clarify, I would like Skyline to be able to handle the bracket molecular formula format to calculate the correct heavy precursor mass.
I would double check the molecular formula format (a software engineer college at my company gave me the info about RDkit's isotope molecular formula format, since I'm not a programmer and not familiar with RDkit).
and a related question/request: can skyline handle positional isomers in molecular formula? for example, 1-13C glucose, where the first carbon is labeled versus 2-13C glucose, where the second carbon is labeled.