Page 65 - Application Notebook - PFAS Analysis
P. 65
No. SSI-LCMS-120
Step 3: Identify the possible formula using
Formula Predictor included in Insight Explore
using accurate mass and isotopic pattern.
Using the Formula Predictor function, Insight Explore
predicted the most likely formula for 262.9751 m/z
to be C5HO2F9.
Step 4: Confirm the formula by comparing
MS or MS/MS spectrum with a Database.
The predicted molecular weight of 263.98323 and Further information can be acquired using MS/MS
the predicted molecular formula of C5HO2F9 was scans using 262.9751 as a precursor ion. Comparing
used to search DSSTox. A total of 10 candidates m/z, formula, structures from DSSTox and MS/MS
were found in the database, with four candidates data, the potential structures were narrowed down
being adduct ions of perfluoropentanoic acid. to four potential candidates including PFPeA.
Figure 1: Potential structures
