Table 1.

Tentative identification of potential biomarkers selected from 10 different parts of Paeonia ostii based on the S-Plot.

No.	Feature	Retention time (min)	m/z	Adducts/deprotonated ions	Fragment ions	Formula	Mass error (ppm)	Description	Class
1	1.13_332.0738n	1.13	331.0665	M–H, 2M–H	292,169	C13H16O10	−1.75	1-O-Galloyl-β-d-hexoside	Tannins
2	1.32_376.1362n	1.32	375.1289	M–H, M+FA–H, 2M–H	341,325,169	C16H24O10	−2.11	8-Debenzoylpaeoniflorin	Monoterpene glycosides
3	1.39_331.0664m/z	1.39	331.0664	M–H	271,169,125	C13H16O10	−1.89	1-O-Galloyl-β-d-hexoside	Tannins
4	1.42_169.0137m/z	1.42	196.0137	M–H	–	C7H6O5	0.00	Gallic acid*	Phenols
5	1.47_360.1413n	1.47	359.1340	M–H, M+FA–H, 2M–H	315,197	C16H24O9	−2.03	1-O-β-d-Glucopyranosylpaeonisuffrone	Monoterpene glycosides
6	2.56_496.1577n	2.56	495.1504	M–H, 2M–H	443,285	C23H28O12	−0.75	Paeonin C	Monoterpene glycosides
7	2.71_496.1573n	2.71	495.1500	M–H, M+FA–H, 2M–H	431,295,191	C23H28O12	−0.61	Oxypaeoniflorin*	Monoterpene glycosides
8	2.81_290.0785n	2.81	289.0713	M–H, 2M–H	245,179,137	C15H14O6	−1.74	Catechin*	Flavonoids
9	3.02_184.0369n	3.02	183.0296	M–H, 2M–H	168,139,124	C8H8O5	−1.57	Me gallate (Gallicin) *	Phenols
10	3.08_610.1525n	3.08	609.1452	M–H, 2M–H	541,495	C27H30O16	−1.51	Quercetin 3-galacto-7-methyl pentose	Flavonoids
11	3.26_642.2147n	3.26	687.2130	M–H, M+FA–H	641,459,362	C29H38O16	−2.06	6′-O-β-d-Glucopyranosylalbiflorin	Monoterpene glycosides
12	3.30_460.1576n	3.30	505.1558	M+FA–H	463,293	C20H28O12	−1.00	Apiopaeonoside*	Tannins
13	3.42_505.1559m/z	3.42	505.1559	M+FA–H	459,293	C20H28O12	−0.77	Apiopaeonoside*	Tannins
14	3.57_460.1575n	3.57	459.1503	M–H	293,233, 153	C20H28O12	0.00	Paeonolide*	Phenols
15	3.63_642.2150n	3.63	687.2132	M–H, M+FA–H	551,459,345	C29H38O16	−1.58	β-Gentiobiosylpaeoniflorin	Monoterpene glycosides
16	3.78_165.0551m/z	3.78	165.0551	M–H	112	C9H10O3	−3.74	2,5-Dihydroxy-4-methylacetophenone	Phenols
17	3.84_480.1627n	3.84	525.1609	M–H, M+FA–H, 2M–H	479,435,323	C23H28O11	0.19	Albiflorin*	Monoterpene glycosides
18	4.21_480.1624n	4.21	525.1606	M+FA–H, 2M–H, M–H	479,449	C23H28O11	−1.62	Paeoniflorin*	Monoterpene glycosides
19	4.32_640.1630n	4.32	639.1558	M–H, 2M–H	525,449	C28H32O17	−1.42	Sexangularetin-3-O-β-d-sophoroside	Flavonoids
20	4.57_670.1735n	4.57	669.1662	M–H, 2M–H	457,393,241	C29H34O18	−1.49	Limocitrin-3-O-yl-β-d-sophoroside	Flavonoids
21	5.35_448.0998n	5.35	447.0925	M–H, 2M–H	393,335,183	C21H20O11	−1.74	Astragalin/populnin/cynaroside	Flavonoids
22	5.69_480.1625n	5.69	525.1607	M+FA–H, 2M–H, M–H	449,335,183	C23H28O11	−1.29	Mudanpioside I	Monoterpene glycosides
23	6.02_1091.1216m/z	6.02	1,091.1220	M–H	1090,939,771,545	C48H36O30	−0.22	6-O-(m-Galloyl)galloyl-1,2,3,4-tetra-O-galloyl-β-d-hexose	Tannins
24	6.09_448.0997n	6.09	447.0924	M–H, 2M–H	–	C21H20O11	−1.91	Kaempferol-O-hexoside	Flavonoids
25	6.33_1091.1218m/z	6.33	1,091.1220	M–H	977,863,545,431	C48H36O30	−0.05	Isomer of 6-O-(m-galloyl)galloyl-1,2,3,4-tetra-O-galloyl-β-d-hexoside	Tannins
26	6.36_431.0977m/z	6.36	431.0977	M–H	271,195	C21H20O10	−1.44	Apigenin 7-O-hexoside	Flavonoids
27	6.84_287.0556m/z	6.84	287.0556	M–H	259	C15H12O6	−1.61	Dihydrokaempferol	Flavonoids
28	6.89_479.1551m/z	6.89	479.1551	M+FA–H	447,357,243	C22H26O9	−1.73	Lactiflorin	Monoterpene glycosides
29	7.69_680.2033n	7.69	679.1959	M–H, 2M–H	573,445,349	C42H32O9	−1.33	Suffruticosol A*	Stilbenes
30	7.84_600.1837n	7.84	599.1764	M–H, 2M–H	491,445,349	C30H32O13	−0.17	Mudanpioside C	Flavonoids
31	8.00_525.1607m/z	8.00	525.1607	M+FA–H	493,419,283	C23H28O11	−1.44	Floralalbiflorin I	Monoterpene glycosides
32	8.40_600.1835n	8.40	599.1762	M–H, M+FA–H, 2M–H	505,445,325	C30H32O13	−0.50	Benzoyl oxypaeoniflorin*	Flavonoids
33	8.53_680.2035n	8.53	725.2017	M+FA–H, 2M–H, M–H	679,585,453	C42H32O9	−1.62	Ampelopsin E	Stilbenes
34	8.72_286.0472n	8.72	285.0399	M–H, 2M–H	245,174,112	C15H10O6	−1.90	Luteolin	Flavonoids
35	8.72_630.1940n	8.72	629.1867	M–H, 2M–H, M+FA–H	505,447,285	C31H34O14	−1.33	3″-Methoxy-4″-hydroxy-6′-benzoyl-paeoniflorin	Monoterpene glycosides
36	8.95_680.2035n	8.95	679.1962	M–H	601,469	C42H32O9	−0.88	Suffruticosol B*	Stilbenes
37	9.43_680.2030n	9.43	679.1957	M–H, M+FA–H, 2M–H	677,529,453	C42H32O9	−1.62	Suffruticosol C*	Stilbenes
38	10.32_454.1408n	10.32	453.1336	M–H, M+FA–H, 2M–H	311,271,183	C28H22O6	−0.44	cis-Viniferin*	Stilbenes
39	10.38_584.1885n	10.38	584.1885	M+FA–H, 2M–H, M–H	553,453,399,269	C30H32O12	−1.53	Benzoylwurdin	Monoterpene glycosides
40	10.39_269.0449m/z	10.39	269.0449	M–H	230,196,149	C15H10O5	−2.26	Apigenin	Flavonoids
41	10.60_679.1960m/z	10.60	679.1960	M–H	529,361	C42H32O9	−1.18	cis-Suffruticosol D*	Stilbenes
42	10.69_614.1994n	10.69	659.1973	M–H, M+FA–H	629,553,341	C31H34O13	−0.89	4-O-Methylbenzoyloxypaeoniflorin	Monoterpene glycosides
43	10.74_285.0398m/z	10.74	285.0398	M–H	242,174,146	C15H10O6	−0.35	Kaempferol*	Flavonoids
44	10.74_679.1958m/z	10.74	679.1958	M–H, M+FA–H, 2M–H	629,599,391	C42H32O9	−1.47	cis-Gnetin H*	Stilbenes
45	11.06_677.1806m/z	11.06	677.1806	M+FA–H	583,449,323,257	C30H32O15	13.06	4-O-Galloylalbiflorin	Monoterpene glycosides
46	11.19_680.2035n	11.19	679.1963	M–H, M+FA–H	607,513,385	C42H32O9	−0.74	trans-Suffruticosol D*	Stilbenes
47	11.23_454.1412n	11.23	453.1337	M–H, M+FA–H, 2M–H	285	C28H22O6	−0.22	trans-Viniferin*	Stilbenes
48	11.60_165.0551m/z	11.60	165.0551	M–H	150,112	C9H10O3	−0.61	Paeonol*	Phenols
49	11.83_679.1963m/z	11.83	679.1963	M–H	511,329	C42H32O9	−0.74	trans-Gnetin H*	Stilbenes
50	11.88_725.2017m/z	11.88	725.2017	M+FA–H	679,552,480	C42H32O9	−1.65	Rockiiol C	Stilbenes
51	12.23_287.2221m/z	12.23	287.2221	M+FA–H	183,112	C15H30O2	−2.62	13-Methyltetradecanoic acid	Others
52	12.68_358.2137n	12.68	357.2064	M–H, 2M–H	325,292,183	C22H30O4	−2.02	Palbinone	Terpenoids and steroids
53	2.39_577.1345m/z	2.39	577.1345	M–H	483,425,389,343	C30H26O12	−1.11	Procyanidin B-7/procyanidin B-3	Tannins
54	5.11_442.0891n	5.11	442.0891	M–H, 2M–H	441,335,271	C22H18O10	−1.97	Catechin-7-O-gallate	Tannins

* Identifications were confirmed by comparing tR and MS spectra to standard compounds.