Metabolomics Society Forum

Software => MS-DIAL => Topic started by: Ondrej on June 23, 2020, 02:21:49 AM

Title: carnitine annotation
Post by: Ondrej on June 23, 2020, 02:21:49 AM
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 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
Title: Re: carnitine annotation
Post by: Hiroshi Tsugawa on July 12, 2020, 08:09:46 AM
Thanks Ondrej,

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

Hiroshi
Title: Re: carnitine annotation
Post by: Ondrej on August 07, 2020, 01:57:38 AM
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