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

Table 4

The chemical components that were highly negatively correlated with toxicity (𝑟≤−0.9).

Number	𝑟	tR (min)	Assigned identity	Molecular formula	Mean measured mass (Da)	Theoretical exact mass (Da)	Mass accuracy (ppm)
1	−0.9811	4.95	Paeoniflorinsulfonate	C23H28O13S	543.1194	544.5256	3.3714
2	−0.9799	12.20	Benzoyloxy paeoniflorin	C30H32O13	599.1785	600.1843	0.3046
3	−0.9793	9.77	Galloyl paeoniflorin	C30H32O15	631.1725	632.1741	0.3856
4	−0.9737	14.79	Paeonilacto-ne B	C17H18O6	317.1750	318.1103	3.9209
5	−0.9736	0.56	Paeonilacto-ne C	C10H12O4	195.0496	196.0736	5.3192
6	−0.9734	8.09	Tetragalloyglucose	C34H28O22	787.1008	788.5729	5.6607
7	−0.9728	2.30	Vanillic acid	C7H6O5	169.0161	170.1195	3.7471
8	−0.9716	13.91	Desbenzoyl paeoniflorin	C16H24O10	375.1868	376.1369	4.4505
9	−0.9708	13.52	Benzoyl paeoniflorin	C30H32O12	583.1848	584.5679	0.6258
10	−0.9684	4.15	6-O-β-D-Glucopyranosyllactinolide	C16H26O9	361.1537	362.3722	9.3435
11	−0.9670	10.37	Paeoniflorin; albiflorin R1; albiflorin; mudanpioside I	C23H28O11	519.1261	480.4618	1.5284
12	−0.9655	11.67	Gallic acid	C9H10O2	151.0750	150.1745	5.9590
13	−0.9640	4.93	Paeonol	C9H10O3	165.0545	166.1739	4.0676
14	−0.9625	11.67	Lactiflorin	C23H26O10	480.1872	462.4465	0.4449
15	−0.9609	6.67	Isomaltopaeoniflorin	C29H38O16	643.2221	642.6024	2.6569
16	−0.9589	8.52	Albiflorin	C23H27O11	957.3118	479.4539	9.3723
17	−0.9582	6.79	1′-O-Benzoylsucrose	C19H26O12	464.1757	446.4025	2.3668
18	−0.9567	10.57	Pentagalloylglucose	C41H32O26	939.1166	940.6772	6.6292
19	−0.9562	8.02	Oxypaeoniflorin	C23H28O12	514.1934	496.4612	1.8992
20	−0.9544	11.58	Ethyl gallate	C9H10O5	221.0433	198.1727	3.2445
21	−0.9478	10.11	Eugeniin	C41H30O26	937.1010	938.6613	6.7086
22	−0.9395	5.85	Paeonilactinone	C9H14O2	153.0904	154.2063	7.5750
23	−0.9352	1.13	Lactinolide	C10H16O4	201.1111	200.2316	7.8907
24	−0.9173	13.73	Palbinone	C22H30O4	357.2047	358.4712	5.2115