Hi,
MS-DIAL 4.24, positive lipidomics workflow.
Oleoylcarnitine (CID 46907933, https://pubchem.ncbi.nlm.nih.gov/compound/46907933) is found as m/z 426.35803.
This should be annotated as [M+H]+, but MS-DIAL shows [M]+ Adduct type, probably because of the SMILES notation(?).
Could this be corrected also for all other carnitines? Thank you.
Ondrej
Alignment ID | Average Rt(min) | Average Mz | Metabolite name | Adduct type | Post curation result | Fill % | MS/MS assigned | Reference RT | Reference m/z | Formula | Ontology | INCHIKEY | SMILES |
---|
1874 | 0.818 | 426.35803 | CAR 18:1 | [M]+ | similar chromatogram in higher mz_2018 | 1 | TRUE | 3.18 | 426.35779 | C25H48NO4 | CAR | HOAMADDCQBUDDY-KHPPLWFENA-O | CCCCCC\C=C/CCCCCCCCCC(=O)OC(CC(O)=O)C[N+](C)(C)C |
Thanks Ondrej,
for organizing all smiles/adduct structures, I will change the format of CAR in the next update.
Thanks
Hiroshi
Hi Hiroshi,
thank you. Could you please also add [M]+ as a pre-defined adduct type? And eventually also [M]- for compounds with permanent charge.
Ondrej