Hi all,
should RT´s for lipids in MSDIAL-TandemMassSpectralAtlas-VS68-Pos.msp (latest version) correspond to those published in https://doi.org/10.1021/acs.analchem.7b03404 ?
Fiehn article states RT 2.23 min for LPC 18:0, which i also similarly detect with his method. MSP file above, however, has RT of 6.75.
If this is correct, so that MSP retention times should be like this, then two questions:
1) Lipidomics processing in MS-DIAL 2.xx, does it have Fiehn RTs?
2) Derivation of RTs in VS68 - measurement or in silico?
Thx in advance for clues!
The lipidomics default library of the recent ms-dial versions is based on the following article.
https://www.nature.com/articles/s41587-020-0531-2
The easy to read LC condition is described in the following article.
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-017-0205-3
You can download the library file containing the Fiehn lab's RT values at:
http://prime.psc.riken.jp/compms/msdial/main.html#MSP
Download this: MS-DIAL lipidomics (adjusted Oliver Fiehn lab LC-MS method)
Then, replace the original "***.lbm2" file in ms-dial folder with the above lib.
Thanks,
Hiroshi
Great thx! Didn't check that there are new conditions!