The annotated fiora output predicts m/z and int values amended by information on fragment SMILES and adduct.
For the provided example data (compound 'Example_0') it contains a fragment series specified as:
"81.97246492400001 0.002399961929768324 O=[SH](=O)O//[M]-"
"80.96409131209 0.028634387999773026 O=[SH](=O)O//[M-H]-"
"79.95681486000001 0.022089725360274315 O=[SH](=O)O//[M-2H]-"
"78.94844124809 0.0016673929058015347 O=[SH](=O)O//[M-3H]-"
All fragments share the same SMILES code, which is [M]. As a user I would expect the SMILES to be unique to the fragment.
While this might be difficult to achieve and the combination of SMILES (for [M]) and adduct statement might be a workaround, I am surprised to see an [M-3H]- adduct for a base formula containing only 2H. Is this a valid adduct?
Bests, Jan
The annotated fiora output predicts m/z and int values amended by information on fragment SMILES and adduct.
For the provided example data (compound 'Example_0') it contains a fragment series specified as:
All fragments share the same SMILES code, which is
[M]. As a user I would expect the SMILES to be unique to the fragment.While this might be difficult to achieve and the combination of SMILES (for
[M]) and adduct statement might be a workaround, I am surprised to see an[M-3H]-adduct for a base formula containing only 2H. Is this a valid adduct?Bests, Jan