Actually, I analyze my metabolomics data from LC-MS source (mzXML) and get a list of compounds with their mass, retention time, and polarity but no names or identifiers for many of them. Please, what tools can I use based on this information to find metabolites expressed here?
Mrs/Miss Kameni,
Please, concentrate on the following references:
[1] Conference Paper Stochastic Dynamics Mass Spectrometric 3D Structural Analysi...
[2] [https://www.researchgate.net/post/Mass_spectrometry_analysis].
Hello,
Normally you can check by mass in libraries like chemspider:
http://www.chemspider.com/
This one work pretty good and you can advance search for mass, and it will give you a lot of inputs of the potential candidates.
Regards,
Andreu
Thank you very much for your answer, Andreu Fabregat Rossell. I searched on Chemspider.com and get thousands of potential candidates. However, I was wondering if it is just ok to go with the first proposal since the mass exhibiting slight changes. e.g: i search Average mass =128.0425 ±0.1 , +ve and get 128.0429 (C7H19BN) as first match.
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