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 2 MS-MS spectral data of compounds identified in this study as uncommon quaternary ammonium compounds. Values are the relative abundance of the respective ions found in this study (collision energy = 20 eV) compared with the values published by Naresh Chary et al. (2012) for known compounds (collision energy = 25 eV).

Ion	Isoleucine betaine		Valine betaine		Alanine betaine
	Observed	Published	Observed	Published	Observed	Published
58	33	28	48	50	0.1	96
59	34	27	52	49	100	100
60	100	100	100	100	83	1
69	18	16	–	–	4	–
70	–	–	1	–	–	–
73	9	7	2	2	0.1	–
83	–	–	0.5	1	–	–
97	1	2	–	–	–	–
132	–	–	–	–	50	19
160	–	–	19	57	–	–
174	21	19	–	–	–	–