Table 3 in Chemometric analysis of Amaranthus retroflexus in relation to livestock toxicity in southern Australia

Table 3 Compounds from Amaranthus retroflexus identified in this study by comparison with analytical standards or proposed based on comparison with published data. The abundance of many of these compounds was too low to permit visualisation in the chromatograph in Fig. 4.
NameMolecularAccurateBasis forformulamassidentification aQuaternary ammonium compoundscholineC5H14NO104.1067STDglycine betaineC5H11NO2117.0790STDisoleucine betaineC9H20NO2173.1421NC et al.valine betaineC8H18NO2159.1260NC et al.trigonellineC7H7NO2137.0477AMPhenolic compoundsrutinC27H30O16610.1534AMtrans-ferulic acidC10H10O4194.0579STDcaffeic acidC9H8O4180.0422STDp-coumaric acidC9H8O3164.0473STDquercetinC15H10O7302.0427STDkaempferolC15H10O6286.0477STDSesquiterpene glucosidesamarantholidoside IC21H36O8416.2410AMamarantholidoside IIC21H36O8416.2410AMamarantholidoside IVC21H38O8418.2566AMamarantholidoside VC21H38O8418.2566AMChlorophyll derivativespheophorbide aC35H36N4O5592.2685STDpheophytinC55H74N4O5870.5659AM
a Basis for identification codes: AM – match to accurate mass/molecular formula; NC et al. – MS match to published values by Naresh Chary et al.
(2012); STD – match to accurate mass and retention time of analytical standards.