The result files, including the database annotations of each mass, associated chemical formula, retention time, m/z value, compound ID, and possible substance names, were exported as text files.
Table 1 showed extract mass, calculated molecular formula, retention time, and the putative flavonoids.
GSL structures that were identified through their m/z and MS/MS fragmentation pattern were added to a library, which includes their chemical formulae, retention times (RT), and accurate masses.
A library of GSLs that includes their monoisotopic masses, chemical formulae, and estimated retention times was created for rapid identification and semi-quantitation.
Compound U5 was found to have molecular formula of C32H45NO10 with retention time (tR) 12.100 mins and m/z value 626.294.
The metabolite card page provides users with information about metabolites including alias names, mass-to-charge ratios, retention times, chemical formula, chemical structure, molecular weight, links to the pathway viewer and Simplified Molecular Input Line Entry Specification SMILESS) formula.
The identification of compounds was mainly based on the follow parameters: retention times, ion formula ([M + H]+), measured m/z (Meas. m/z), deviation between measured mass and theoretical mass of the selected peak ([mDa]) and mSigma.
The number of theoretical plates was evaluated as a function of separation potential for initial characterization of the hybrid CE separation and was calculated using the formula where tr is the retention time and w is the baseline peak width.
As input for screening by ToxID, a text file (csv format) was created, which basically is a list of the analyte name, retention time, molecular formula, and specification of adducts to be searched for.
Twelve major compounds were identified in the kernel extract of Mangifera indica L. The GC-MS chromatogram is shown in Figure 8, and the corresponding compounds with their retention times, molecular formulae, molecular weights (MW), and concentrations are shown in Table 1.
Sky has supported the retention of the 333 formula, but the BBC and ITN have not yet said how they would like the issue addressed.
