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Topic: carnitine annotation (Read 360 times) previous topic - next topic

carnitine annotation

MS-DIAL 4.24, positive lipidomics workflow.

Oleoylcarnitine (CID 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.

Alignment IDAverage Rt(min)Average MzMetabolite nameAdduct typePost curation resultFill %MS/MS assignedReference RTReference m/zFormulaOntologyINCHIKEYSMILES
18740.818426.35803CAR 18:1[M]+similar chromatogram in higher mz_20181TRUE3.18426.35779C25H48NO4CARHOAMADDCQBUDDY-KHPPLWFENA-OCCCCCC\C=C/CCCCCCCCCC(=O)OC(CC(O)=O)C[N+](C)(C)C

Re: carnitine annotation

Reply #1
Thanks Ondrej,

for organizing all smiles/adduct structures, I will change the format of CAR in the next update.


Re: carnitine annotation

Reply #2
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.