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Some records with unclear ionization and precursor

Open meowcat opened this issue 3 years ago • 4 comments

A number of records have no MS$FOCUSED_ION: PRECURSOR_TYPE. At least a block of NAIST records have this issue.

For some it is quite clear that they're [M+H]+ or [M-H]-, for others an adduct can be extrapolated. For some, I haven't come up with an explanation. E.g. KNA00172:

https://massbank.eu/MassBank/RecordDisplay?id=KNA00172

Molecule mass is 181.0738, and precursor m/z is 284.10.

If my (still WIP) calculator is correct, this is none of the 113 adducts/ions specified in RMassBank:::getAdductInformation(""). It is also none of the adducts from Fiehn table https://fiehnlab.ucdavis.edu/images/files/software/ESI-MS-adducts-2020.xls .

A hypothetical [M+CF3CO2H+H]+ adduct would be at 284.074. But the authors claim formate, not TFA as a modifier.

Should I try to find and flag these records? Should I try and annotate the adducts where they can be inferred with some confidence?

(Note that I don't use the addition and charge from the RMassBank table, because I think base mass multiplication and charge multiplication isn't working properly in RMassBank right now. See https://github.com/MassBank/RMassBank/issues/284. Instead, I am parsing and processing the adductStrings, it does take into account stuff like [2M+3Na-4H]+ and the trivial name for ACN).

meowcat avatar Mar 29 '21 15:03 meowcat