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
persistent identifier: http://table.plazi.org/id/DBC06994FFA134305C34FF00C3E13239
DOI: 10.5281/zenodo.15155332
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Published as part of Weston, Paul A., Gurusinghe, Saliya, Birckhead, Emily, Skoneczny, Dominik, Quinn, Jane C., Weston, Leslie A. (2019). Chemometric analysis of Amaranthus retroflexus in relation to livestock toxicity in southern Australia. Phytochemistry 161: 1-10. DOI: 10.1016/j.phytochem.2019.01.016, URL: http://dx.doi.org/10.1016/j.phytochem.2019.01.016 on page 7