Exact mass calculator software#

The Seven Golden Rules can be used for low resolution and high resolution mass spectral data.įor quick calculation of formula masses use the Molecular Weight Calculator. These elemental compositions can be matched against molecular compound databases to get a first hint of a possible isomer structure.

Exact mass calculator software#

After removal of adducts you can enter your results into the Seven Golden Rules software and find highly probable elemental compositions. If you are interested in molecular formula determination or determination of elemental compositions and subsequent isomer structure annotation you may find the Seven Golden Rules helpful. Please check the values carefully, some of the table ion names were lost during translation, for high mass accuracy the mass of the electron must be included (thanks to Jason and Matt). Whittal, ANALYTICA CHIMICA ACTA, 627 (1): 71-81) ĭownload the EXCEL table here as. Another important source also including contaminations (solvents, plasticisers, repeating units, solvent clusters) is hidden in the supplement section of Interferences and contaminants encountered in modern mass spectrometry (Bernd O. J Am Soc Mass Spectrom 1999, 10, 1166–1173 Automation of a Fourier transform ion cyclotron resonance mass spectrometer for acquisition, analysis, and e-mailing of high-resolution exact-mass electrospray ionization mass spectral data. This template is based on an table from: Huang N. The successful detection of adduct ions requires either pure mass spectra or a deconvolution and peak detection or peak picking step prior adduct assignment. You may check out IntelliXtract or esi - a R package for annotation of LC/ESI-MS Mass Signals using xcms. Actually this task should be done by every good LC-MS software automatically, directly integrated, no questions asked. This calculator allows to identify some adduct ions from ESI-MS (electrospray) mass spectrometry measurements or other soft ionization techniques like CI-MS or FI-MS or FD-MS or APCI-MS or MALDI-TOF.