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The optimal compound parameters were declustering potential (DP) +20 V, entrance potential (EP) +10 V, collision energy (CE) 10 V, ionization energy 1.0 eV and detector 2800.

The optimal compound parameters were DP +70 V, EP +10 V, CE 65 V, and collision energy spread 40 V. NK performed the molecular genetics experiments, the targeted analysis of anthocyanins and proanthocyanidins, assisted AM in performing the non-targeted metabolite analysis using LC-MS/MS, and wrote the manuscript.

Finally, the highest score of compound parameter was assigned last rank (Fig. 4).

For compound 2, parameters were also calculated for its terminal aldehyde tautomer, 2a, which is presumed to be the major form of the compound.

Optimized compound dependent parameters were Declustering Potential (DP) - 76, Entrance Potential (EP) - 10, Collision Energy (CE) - 20 and Collision Cell Exit Potential (CXP) - 8. Probenecid was selected as an IS with 283.91 m/z (Q1) and 240 m/z (Q3).

Once all the compound-specific parameters were optimized, source parameters like gas temperature, flow rate, nozzle voltage, nebulizer and capillary voltage were tuned.

The compound-dependent parameters were optimized to the following values: 15 eV collision energy, 8.5 V entrance potential, 126 V declustering potential, and 4 V collision cell exit potential.

The compound and source parameters were optimized by infusing individual solution of LS, IS, and LHA into the mass spectrometer.

While the FEFLOW simulation of breakthrough curves captured overall shapes of trace organic chemical concentrations well, the model struggled with matching individual data points, although compound-specific attenuation parameters were used.

Selected MRM transitions and compound specific parameters are given in Supplemental Additional file 3: Table S2.

Analytical details and compound specific parameters are provided in the Supporting Information text and Tables S2 and S3, respectively.