Spectrus: Using retention time and MS/MS to confirm identity vs reference in xC/UV/MS data

Description
Component identification is often based on comparing both retention time and MS/MS spectra to a reference standard. Spectrus can store and compare both for confident identification.

Solution

1. Acquire xC/UV/MS data for both:
   • The unknown/sample.
   • A reference standard under the same chromatographic conditions.
2. Import both datasets into Spectrus and identify the corresponding peaks.
3. Compare retention times:
   • Check that the sample peak and reference peak match within your method’s tolerance (e.g., ±0.1–0.2 min).
4. Compare MS/MS spectra:
   • Select both spectra by holding the Shift key and selecting both MS windows.
   • Overlay or compare the fragmentation patterns for the same precursor m/z by selecting the Show two spectra in a mirrored format icon on the top toolbar.
   • Look for matching fragment peaks and relative intensities.
5. If both retention times and MS/MS patterns agree:
   • Consider the compound positively confirmed (subject to your SOP criteria).
6. Store the reference spectrum and retention time as part of your method or library for future comparisons.