We recently undertook some work to analyse some leachates for non-volatile organics. Not having much experience with this kind of analysis before, we decided that analysis by LC-Q-TOF would be the way to do it, then identifying unknowns by the high-res mass spectra mainly by molecular formula and possible database lookup.

Now, we're exclusively single-quad/triple-quad people here, so Q-TOF is a bit of a dark art to us. We booked some time on an instrument at another organisation. I set up the instrument chromatography identically to how we would a single quad LC-MS, hoping to just get some higher res mass spectra. What resulted was far more peaks in the sample chromatogram than we were anticipating, so now we have to identify them.

One of the problems I'm encountering is how to get reliable interpretations of molecular formula in MassHunter Qual. It seems like there are a whole bunch of ions that are pretty good matches. Is there a way to restrict it to only certain adducts (e.g. only want M+H, M-H, etc.)?

Also, are there good libraries available for general organics, polymer contaminants, etc?

If anyone routinely does environmental or product testing type work with LC-QTOF, I'd been keen to hear how you do it, particular analysing for unknown non-volatile organics.