Journal of Food Biochemistry

Research Article

UPLC-Q-Exactive-MS Combined with Network Pharmacology to Explore the Antitumor Effect of Polygonatum sibiricum Leaf Tea

Table 1

Chemical composition information of P. sibiricum leaf tea.


Peak	Rt (min)	Molecular formula	Theoretical excimer ion peak (m/z)	Measured excimer ion peak (m/z)	Adduct ion	Mass number error (mDa)	Fragment ion	Identified compounds [28–34]

1	0.68	C₃H₆N₂O₂	102.0429	103.0502	M + H	1.0073	91.5425; 82.5373	Malonamide
2	0.75	C₁₉H₁₈O₆	342.1103	381.0769	M + K	38.9666	219.0256	Mundoserone
3	0.75	C₄H₉NO₂	103.0633	104.1070	M + H	1.0437		L(+)-2-aminobutyric acid
4	0.86	C₉H₁₂N₂	148.1001	149.1069	M + H	1.0068	130.0858; 102.0549	4-pyrrolidinopyridine
5	0.86	C₇H₇NO₂	137.0477	138.0543	M + H	1.0066	110.0599; 94.0420	Trigonelline
6	0.89	C₅H₉NO₂	115.0633	116.0702	M + H	1.0069	72.0813	Proline
7	1.01	C₅H₁₁NO₂	117.0790	118.0859	M + H	1.0069	102.0551	Dl-norvaline
8	1.01	C₆H₆N₂O	122.0480	123.0550	M + H	1.0070	118.0859; 102.0549	Nicotinamide
9	1.23	C₆H₁₃NO₂	131.0946	132.1015	M + H	1.0069	116.0705; 86.0967	DL-leucine
10	3.00	C₉H₁₁NO₂	165.0790	166.0857	M + H	1.0067	146.0595; 116.0702; 79.0216	Ethyl 4-aminobenzoate
11	4.50	C₂₇H₃₀O₁₅	594.1585	595.1625	M + H	1.0040	433.1102; 389.2145;	Vicenin-2
12	5.28	C₂₆H₂₈O₁₄	564.1479	565.1535	M + H	1.0056	499.1883; 321.1465	Isoschaftoside
13	5.58	C₂₇H₃₀O₁₆	610.1534	611.1559	M + H	1.0025	303.0482; 180.1011; 112.0775	Multinoside A
14	5.81	C₂₁H₂₀O₁₀	432.1057	433.1102	M + H	1.0045	326.1787; 195.0645	Isovitexin
15	6.17	C₂₅H₂₆O₁₃	534.1373	535.1409	M + H	1.0036	482.2384; 347.1227; 292.1168	5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
16	6.34	C₂₇H₃₁O₁₅	595.1663	595.1627	M + H	−0.0036	287.0538; 83.0607	Cyanidin 3-O-rutinoside
17	6.48	C₂₈H₃₂O₁₆	624.1690	625.1740	M + H	1.0050	317.0630; 130.1220	Narcissoside
18	7.06	C₂₂H₂₃O₁₁	463.1240	463.1203	M + H	−0.0037	301.0681; 287.0899; 127.0386; 83.0671	Peonidin-3-glucoside
19	1.13	C₉H₈O₄	180.0423	179.0341	M − H	−1.0082	135.0441	Caffeic acid
20	1.13	C₉H₆N₂O₃	190.0378	189.0395	M − H	−0.9983	131.0338; 103.0390	4-nitroquinoline N-oxide
21	1.15	C₇H₆N₄O₂	178.0491	177.0397	M − H	−1.0094	131.0338; 116.0705	Melizame
22	1.31	C₉H₁₂N₂O₆	244.0695	243.0618	M − H	−1.0077	217.035; 111.0189	Uridine
23	1.48	C₆H₁₃NO₂	131.0946	130.0862	M − H	−1.0084	101.0231; 75.0074	L-leucine
24	1.81	C₁₆H₁₈O₉	354.0951	353.0881	M − H	−1.0070	191.0552; 176.0394	Chlorogenic acid
25	1.96	C₁₀H₁₃N₅O₅	283.0917	282.0843	M − H	−1.0074	225.0402; 195.0296; 156.0654	8-hydroxy-2-deoxyguanosine
26	2.90	C₇H₆O₂	122.0368	121.0283	M − H	−1.0085		Benzoic acid
27	4.05	C₁₀H₁₃N₅O₄	267.0968	266.0892	M − H	−1.0075	203.0820; 134.0461	Adenosine
28	4.06	C₁₇H₁₅NO₅	313.0950	312.0956	M − H	−0.9994	266.0892; 134.0461	Avenanthramide E
29	5.06	C₂₇H₃₀O₁₅	594.1585	593.1506	M − H	−1.0079	389.1238; 341.0886; 323.1346	Saponarin
30	5.13	C₁₀H₁₂N₂O₂	192.0899	191.0816	M − H	−1.0083	177.0397; 134.0461; 89.0230	N-methyl--oxo-3-pyridinebutanamide
31	5.43	C₂₆H₂₈O₁₄	564.1479	563.1400	M − H	−1.0079	449.1668; 281.0870; 134.0601	Isovitexin 2″-O-arabinoside
32	5.82	C₂₁H₂₀O₁₁	448.1006	447.0927	M − H	−1.0079	295.0831	2′-hydroxygenistein-8-C-glucoside
33	5.92	C₂₅H₂₆O₁₃	534.1373	533.1310	M − H	−1.0063	447.0927; 311.0769	5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
34	6.01	C₂₁H₂₀O₁₀	432.1057	431.0984	M − H	−1.0073	197.0704	Vitexin
35	6.07	C₂₇H₃₀O₁₅	594.1585	593.1505	M − H	−1.0080	385.0969; 325.1508; 295.0821	8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
36	6.30	C₂₇H₃₁O₁₆	611.1612	609.1473	M − 2H	−2.0139	304.0701; 255.2347	Tulipanin
37	6.41	C₂₁H₂₁O₁₂	465.1033	463.0876	M − 2H	−2.0157	271.1557; 255.2328	Delphinidin 3-O-glucoside
38	6.71	C₂₆H₂₈O₁₄	564.1479	563.1397	M − H	−1.0082	405.2121; 281.0669	6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
39	6.74	C₃₃H₄₀O₁₉	740.2164	739.2074	M − H	−1.0090	281.0669; 255.2338; 229.1440	3-[4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
40	6.82	C₂₁H₂₀O₁₀	432.1057	431.0985	M − H	−1.0072	297.0896	Homovitexin
41	7.05	C₅H₅N₅	135.0545	134.0461	M − H	−1.0107	108.9951	Adenine
42	7.06	C₂₁H₂₀O₁₀	432.1057	431.0950	M − H	−1.0084	355.1039; 342.0869; 296.0724; 161.0449	Apigetrin
43	7.10	C₂₇H₃₁O₁₅	595.1663	593.1506	M − 2H	−2.0157	431.0984; 342.0883; 255.2348; 134.0460	Cyanidin 3-O-rutinoside
44	7.42	C₃₃H₄₀O₂₀	756.2113	755.2017	M − H	−1.0096	349.1523; 255.2338	3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
45	7.63	C₂₇H₃₀O₁₅	594.1585	593.1506	M − H	−1.0079	431.0984,296.0724	Kaempferol 3-O-β-rutinoside
46	7.90	C₂₃H₂₂O₁₁	474.1162	473.1095	M − H	−1.0067	311.0770,236.0508	Germanaism B
47	7.90	C₂₈H₃₂O₁₆	624.1690	623.1617	M − H	−1.0073	311.0770; 236.0500	Calendoflavoside
48	10.16	C₁₂H₂₂O₃	214.1569	213.1489	M − H	−1.0080	194.9056	4-acetoxy-2-hexyltetrahydrofuran
49	14.16	C₂H₄O₃	76.0160	75.0072	M − H	−1.0088		Glycolic acid
50	16.31	CH₄N₂S	76.0095	75.0073	M − H	−1.0022		Thiourea
51	16.31	C₁₄H₂₈O₂	228.2089	227.2007	M − H	−1.0082		Myristic acid
52	17.24	C₂₁H₂₆O₃	326.1882	325.1841	M − H	−1.0041	183.0115	13-cis-acitretin
53	17.36	C₁₆H₃₂O₂	256.2402	255.2328	M − H	−1.0074	92.4210	Palmitic acid
54	18.03	C₂₈H₄₂O₆	474.2981	473.2827	M − H	−1.0154	205.1626	Pubescenol
55	18.20	C₁₈H₃₆O₂	284.2715	283.2639	M − H	−1.0076		Stearic acid
56	23.79	C₂H₄O₃	76.0160	75.0074	M − H	−1.0086		Peracetic acid