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 IDAverage Rt(min)Average MzMetabolite nameAdduct typePost curation resultFill %MS/MS assignedReference RTReference m/zFormulaOntologyINCHIKEYSMILES18740.818426.35803CAR 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 Quote Selected
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.ThanksHiroshi Quote Selected
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 Quote Selected