Figure 2.
Data evaluation routine of HPLC/qTOF-MS data: to build an in-house library of elemental composition of the target compounds; automated peak detection on the EICs expected for the [M + H]+ ions of each compound in the in-house library. The software performs the identification automatically according to mass accuracy and in combination with the isotopic pattern in the SigmaFit algorithm. A first tentative candidates list is obtained. To acquire IT-MS2 fragmentation pattern of tentative candidates to confirm structural configuration in comparison with literature data and predictive software. A second candidates list is obtained. Acquisition of high resolution ESI-qTOF-MS2 data to confirm consistency of product ions and to obtain the final characterized NCC/DNCC profile.