MassBank-data
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Some records with unclear ionization and precursor
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 adductString
s, it does take into account stuff like [2M+3Na-4H]+
and the trivial name for ACN
).