Table 3.

Ion variants for Xanthium strumarium as determined by differing retention time calculations within mass to charge (m/z) measurements.

	Name	m/z [M−H]−	Mol. formula	Retention time (RT, min)
1	Dihydroferulic acid	195.066	C10 H12 O4	5.86
				7.62
2	Sesquiterpene lactones	233.155	C15 H22 O2	20.08
				20.82
3		249.150	C15 H22 O3	13.36
				13.73
				14.45
				14.74
				16.12
				18.36
4		323.150	C17 H24 O6	9.90
				10.48
				11.27
5	Chlorogenates	353.088	C16 H18 O9	5.62
				6.18
6	Akanthopyrones	473.239	C23 H38 O10	8.95–10.40 adducts/fragments
				10.60
				11.69
7	Quercetin glucuronide	477.067	C21 H18 O13	8.42
8	Sesquiterpenes; Sesquiterpene lactones	251.165	C15 H24 O3	15.33
				15.72

All compound identification is putative and based on high mass accuracy mass spectrometry. For associated chromatograms see Supplementary Figs. S2, 3,4.