The Correlation between Chemical Composition, as Determined by UPLC-TOF-MS, and Acute Toxicity of Veratrum nigrum L. and Radix paeoniae alba

Table 3

The chemical components that were highly positively correlated with toxicity (𝑟≥0.8).

Number	𝑟	tR (min)	Assigned identity	Molecular formula	Mean measured mass (Da)	Theoretical exact mass (Da)	Mass accuracy (ppm)
1	0.9779	12.98	3-Veratroylgermine	C36H53NO11	676.3667	675.8061	0.1805
2	0.9661	12.39	Jervine	C27H39NO3	426.3004	425.6035	2.3624
3	0.9589	12.61	Veretramine	C27H39NO2	410.3042	409.6041	2.9751
4	0.9581	13.43	Germanitrine	C39H59NO11	718.4169	717.8859	2.5015
5	0.9402	12.20	Germidine	C34H53NO10	636.3412	635.7853	0.5755
6	0.9393	13.40	Germerine	C37H59NO11	716.3999	693.8645	0.3408
7	0.9390	12.91	3-Angeloylzygadenine	C32H49NO8	576.3557	575.7334	1.2708
8	0.9311	10.35	11-Deoxojervine	C27H41NO2	412.3189	411.6199	6.4392
9	0.9240	1.57	1𝛽,3𝛼-Dihydroxy-5𝛽-jervanin-12-en-11-one	C27H41NO4	444.3088	443.6187	2.4040
10	0.9237	6.96	Jervinone	C27H37NO3	424.2860	423.5876	2.0140
11	0.9182	11.25	Neogermbudine	C37H59NO12	732.3971	709.8639	4.9169
12	0.9143	4.25	Germine	C27H43NO8	510.3059	509.6322	1.5549
13	0.9131	4.18	Neogermine, Veramanine	C27H43NO5	462.3213	461.6340	1.4522
14	0.9034	11.58	Veraline B	C27H45NO3	432.3465	431.6511	2.9646
15	0.8978	11.16	Verdine	C27H41NO5	460.3056	459.6181	1.5249
16	0.8903	11.63	Stenophylline A	C36H51NO11	674.3474	673.7902	9.8655
17	0.8870	10.35	Germitrine	C39H61NO12	736.4278	735.9011	0.8288
18	0.8805	9.14	Polydatin	C20H22O8	429.0937	390.3839	3.4849
19	0.8738	10.81	Cervdine	C32H49NO9	592.3498	591.7328	2.0608
20	0.8675	12.34	3-Veratrum acyl protoveratrine	C36H51NO12	690.3482	689.7896	1.0609
21	0.8671	12.89	Zygadenitic acid δ-lactone-16-angelate	C32H47NO8	574.3408	573.7175	4.8884
22	0.8652	12.32	Maackinine	C39H59NO11	718.4171	717.8859	0.6797
23	0.8641	12.38	Rubijervine; rubivirine; etioline; epirubijervine; Isorubijervine	C27H43NO2	414.3357	413.6358	3.6827
24	0.8639	10.49	Solanidine	C27H43NO3	430.3308	429.6352	3.0494
25	0.8492	10.57	Pseudojervine	C32H49NO8	588.3525	587.7441	1.9710
26	0.8444	11.81	Neojerminalanine	C39H61NO13	752.4244	751.9005	3.0014
27	0.8379	8.43	Zygacine	C29H45NO8	536.3223	535.6695	0.0000
28	0.8358	13.20	Neoverataline B	C27H42N2O9	556.3260	538.6304	4.079
29	0.8201	12.80	3-Veratroylzygadenine	C36H51NO10	696.3187	657.7908	5.3469
30	0.8176	5.83	Zygadenine	C27H43NO7	494.3110	493.6328	1.5434
31	0.8176	0.54	γ-Aminobutyric acid	C4H9NO2	246.0978	103.1198	1.6121
32	0.8160	12.73	Veratrosine	C33H49NO7	616.3528	571.7447	6.8329
33	0.8128	13.22	Stenophylline A	C37H55NO10	674.3901	673.8333	0.5430
34	0.8119	13.34	7-Acetyl-15-methylbutyryl-3- veratroylgermine	C43H61NO13	838.3791	799.9433	1.3104
35	0.8017	12.13	Vanilloylzygadenine	C35H49NO10	644.3444	643.7643	1.5156