I need to identify the metabolites in the blood. I have done LC-HRMS. since there is no library provided, I am finding difficulties identifying the hits. Any suggestions..?
To identify metabolites in blood using LC-HRMS without a library, utilize software tools like XCMS for data processing, create a personal compound database, and apply advanced techniques like All Ion Fragmentation. Collaborating with other researchers can also enhance your identification efforts.
If you don't know the accurate mass and molecular formula, use software tools like Xcalibur, MassLynx, or open-source options like MZmine or MS-DIAL to calculate possible molecular formulas based on the accurate mass and isotopic patterns.
If you know the accurate mass and molecular formula, then follow this to interpret fragments. Manually interpret fragments or use software like MetFrag, SIRIUS, or Molecular Networking (via GNPS) to predict the structure from fragmentation data.
To identify the metabolites, you will have to go to GNPS. But first you will have to create an account on winscp
Software like GNPS, Cytoscape, mZmines, Sirius can help. Check online
We use Mnova MS for identifying unknowns (Q Exactive @ 70k resolution with UV, MS and MS/MS data). It helps to generate molecular formulas of fragments and intact molecular ions. With these you can search the web or literature. UV spectra can help to refer a compound to similar known compounds. Nevertheless, you need as much data as possible. For peptides you can use MS/MS data to compare with data bases.
You can apply metabolomics techniques using newly developed molecular networking softwares like GNPS, mZmines........
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