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The deviation of mass values determined from charge pairs is used to convert mass precision to mass accuracy for subsequent database search.
The mass accuracy for parent ions was set as 100 ppm, and 0.3 Da was used for the fragment ion mass tolerance.
Mass accuracy for the mass spectrometer was approximately 20 ppm.
In this study the average mass accuracy for individual compounds ranged from 1.1 to 5.8 ppm.
In addition, the mass accuracy for all compounds (<5 ppm) was evaluated.
The mass accuracy for such molecular weight was comprised between 0.1 and 0.2%.
Similar(34)
In addition to several ROESY correlations as indicated in Table 1, the postulated sequence of 1 was completely confirmed with high confidence by tandem MS. Using the software mMass to assign the peaks observed in the IT-TOF tandem mass spectrum [10], all signals could be assigned within a mass accuracy of 0.01 Da (for more information see ESM).
Searches were performed with a minimum mass accuracy of 50 ppm for the parent ions, an error of 0.3 Da for the fragments, one missed cleavage in the peptide masses, and carbamidomethylation of Cys and oxidation of Met as fixed and variable amino acid modifications, respectively.
In practice, this situation will show up extremely rarely for mass accuracy of 10 ppm or better.
The mass accuracy of the instrument for intact proteins was set to be 100 ppm in the analysis.
Search criteria used were as follows: the algorithm was set to use Homo sapiens as taxonomy and trypsin as the enzyme; variable modifications set as carbamidomethyl (Cys) and oxidation (Met); up to two missed cleavages allowed; and mass accuracy of 10 p.p.m. for the parent ion and 0.60 Da for the fragment ions.
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