carnitine annotation

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 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

Re: carnitine annotation

Reply #1 – 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

Re: carnitine annotation

Reply #2 – 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