The MS/MS peak lists were extracted with RMassBank [8] using the ion mass and a retention time window of 0.4 min around the expected retention time and reported as absolute ion intensities.
The repeatability of the analytes' retention times was acceptable and the deviations from the expected retention times were generally were below 1%, with individual analytes up to 3% (Table 1).
HPLC fraction 2 (eluting at 6 9 mins) from P. homomalla showed a selected ion recording (m/z 333.3) at the expected retention time; however, peak intensities were below the limit of quantification and subsequent NMR spectral analysis indicated that PGA2 was not present.
With one exception, these compounds also show deviations of the expected retention time and calculated exact mass above average.
Likewise, MRT of leaf area and dry mass is the expected retention time of newly produced leaf area and dry mass, respectively.
Based on our experience, the expected retention rate is > 85% so that 330 families (n = 165 in each group) will be recruited to allow for attrition.
The selectivity of the most abundant isotope was investigated by manual verification of the presence of peaks at the expected retention time of the target pesticides ±0.5 min, for each of the 21 blank samples.
Even though the expected retention of alkene geometry was observed in the formation of 20 and 21, the formation of the all- cis-cyclopropane 21 with excellent stereoselectivity (11 1) is particularly noteworthy.
In addition, the expected retention times under our nanoLC conditions were calculated according to the procedure of Meek [ 56] and Sakamoto et al. [ 57] with our own coefficients based on results of approximately 1500 peptides.
Beetroot (20 mg freeze dried sample of red root) was used as a standard source of betalains, and strong peaks with the expected retention times and spectra data were observed.
