Chemometric analysis of Amaranthus retroflexus in relation to livestock toxicity in southern Australia Author Weston, Paul A. ∗ & Graham Centre for Agricultural Innovation (Charles Sturt University and NSW Department of Primary Industries), Wagga Wagga, NSW, 2650, Australia & ∗ & Charles Sturt University, School of Agricultural and Wine Sciences, Wagga Wagga, NSW, 2678, Australia Author Gurusinghe, Saliya Author Birckhead, Emily Author Skoneczny, Dominik Author Quinn, Jane C. Author Weston, Leslie A. text Phytochemistry 2019 2019-05-31 161 1 10 http://dx.doi.org/10.1016/j.phytochem.2019.01.016 journal article 285356 10.1016/j.phytochem.2019.01.016 f3924760-5e48-4002-bded-d486ef1597cc 1873-3700 10482093

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.

Name	Molecular	Accurate	Basis for
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.
	formula	mass	identification a
Quaternary ammonium compounds
choline	C5H14NO	104.1067	STD
glycine betaine	C5H11NO2	117.0790	STD
isoleucine betaine	C9H20NO2	173.1421	NC et al.
valine betaine	C8H18NO2	159.1260	NC et al.
trigonelline	C7H7NO2	137.0477	AM
Phenolic compounds
rutin	C27H30O16	610.1534	AM
trans-ferulic acid	C10H10O4	194.0579	STD
caffeic acid	C9H8O4	180.0422	STD
p-coumaric acid	C9H8O3	164.0473	STD
quercetin	C15H10O7	302.0427	STD
kaempferol	C15H10O6	286.0477	STD
Sesquiterpene glucosides
amarantholidoside I	C21H36O8	416.2410	AM
amarantholidoside II	C21H36O8	416.2410	AM
amarantholidoside IV	C21H38O8	418.2566	AM
amarantholidoside V	C21H38O8	418.2566	AM
Chlorophyll derivatives
pheophorbide a	C35H36N4O5	592.2685	STD
pheophytin	C55H74N4O5	870.5659	AM