I am working on detecting different compounds present in my sample. I ran in using LC-MS (Agilent QtoF). I am only used to use Metlin as my database for searching compounds using my m/z. But now I also have to search for any toxic compounds. Is there other database that may be useful regarding this matter?
Thanks
Hi Carl Angelo, I am just reading your question and are you sure that you intend to search for inorganic compounds in your LC-MS data?
If yes, then Metlin is definitely not the right database and the method that you are using for analyses as well. Additionally searching the database only using accurate mass is not great as it will not give you any level of confidence that the compound you picked from the library is the right one. You should definitely consider MS/MS experiments, there are also other free (for example Mass Bank) and paid libraries of MSMS data (for example ForensixTox from Agilent available that could help you with your work.
The MassHunter software on Agilent QTOF has a feature called find by formula algorithm. You can feed the algorithm with the formulas you are looking for and it will search your run for them (using accurate mass, isotopic distribution etc). Find compound by MS/MS is another feature on this software and it will give you more confidence as Pawel has already said.
- Badges
- Science topic