Mass Spectrometry Peaks

*** Calculate Chemical Formula From Exact Mass ***

This app calculates the chemical formula from exact mass measured in mass spectrometry. It requires the input of the monoisotopic mass, its charge and the ionizing molecule. The chemical formula calculation supports the elements C H N O P S (carbon, hydrogen, nitrogen, oxygen, phosphorus and sulfur) with a maximal content of 1 single P or S. Thus the app is suited for instant identification of metabolites (small molecules) in non-targeted (open) metabolomics approaches using mass spec.

Positively charged ions with different adducts and with a maximal mass of 500 Da are supported (bigger masses are hard to identify and require much more calculation time).

The chemical formula is automatically checked for even electron content and mass distribution for the different elements. Whether matching formulas are common chemicals can be checked by following the rpvided link to PubChem from NCBI.