Table 4.

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

	Name	m/z [M−H]−	Mol. formula	Retention time (RT, min)
1	Withanolide derivatives	469.260	C28 H38 O6	13.18
				16.57
2		529.281	C30 H42 O8	8.77
				15.35
				17.05
3	Cucurbitacin glycoside	675.339	C36 H52 O12	13.47
				11.90
4	Steroid lactone glycosides	545.275	C30 H42 O9	14.52
				15.65
	Name	m/z [M + H]+		Retention time (RT, min)
5	Tigloyltropane derivatives	256.154	C13 H21 NO4	4.40
				4.81
				5.39
				6.57
				10.57
6	Atropine	290.174	C17 H23 NO3	6.78
7	Scopolamin	304.153	C17 H21 NO4	5.29
8	Hydroxy-hyoscyamine; Atropine N-oxide	306.170	C17 H23 NO4	4.97
				5.93
				7.19
				7.51
9	Tropane derivatives	320.149	C17 H21 NO5	4.96
				6.58
10	Ditigloyloxytropanols	338.195	C18 H27 NO5	7.96
				10.26
11	Daturilin/Withametelin derivatives	437.268	C28 H36 O4	9.48
				10.28
				13.49
12	Hydroxy-oxowithatrienolide	439.282	C28 H38 O4	16.90
13	Withadienolide deriv.	457.294	C28 H40 O5	9.25
				10.70
				11.77

All compound identification is putative and based on high mass accuracy mass spectrometry. For associated chromatograms see Supplementary Figs. S2 5–8.