中国药学杂志

Wavelength /nm	Peak No.	$\stackrel{-}{x}$±s	Rate of change/%
260	1	180.96	±13.31	177.88	±13.35	-1.66
	2	557.35	±14.33	507.71	±12.93	-9.63
	10	94.01	±22.90	91.84	±23.14	-2.50
	11	99.36	±21.78	97.98	±22.73	-1.62
	12	104.31	±5.09	97.73	±17.7	-6.40
	13	127.99	±10.64	117.25	±8.09	-8.11
	14	124.2	±5.90	112.02	±10.36	-9.93
	15	360.08	±44.01	324.02	±39.58	-9.88
330	3	482.99	±23.55	458.07	±33.87	-5.22
	4	480.84	±53.92	485.17	±47.73	1.22
	5	124.72	±18.36	122.81	±19.28	-1.58
	6	277.28	±21.56	267.46	±25.14	-3.52
	7	259.29	±27.26	250.86	±35.88	-2.88
	8	114.89	±8.67	116.60	±7.91	1.90%
	9	153.55	±16.86	150.32	±15.85	-1.70

Wavelength /nm	Peak No.	$\stackrel{-}{x}$±s	Rate of change/%
260	1	180.96	±13.31	177.88	±13.35	-1.66
	2	557.35	±14.33	507.71	±12.93	-9.63
	10	94.01	±22.90	91.84	±23.14	-2.50
	11	99.36	±21.78	97.98	±22.73	-1.62
	12	104.31	±5.09	97.73	±17.7	-6.40
	13	127.99	±10.64	117.25	±8.09	-8.11
	14	124.2	±5.90	112.02	±10.36	-9.93
	15	360.08	±44.01	324.02	±39.58	-9.88
330	3	482.99	±23.55	458.07	±33.87	-5.22
	4	480.84	±53.92	485.17	±47.73	1.22
	5	124.72	±18.36	122.81	±19.28	-1.58
	6	277.28	±21.56	267.46	±25.14	-3.52
	7	259.29	±27.26	250.86	±35.88	-2.88
	8	114.89	±8.67	116.60	±7.91	1.90%
	9	153.55	±16.86	150.32	±15.85	-1.70

No.	Identification	Molecular formula	[M+H]⁺ /[M-H]^-	m/z	t_R /min	Error /×10^-6	P	Type
1	Formononetin	C₁₆H₁₂O₄	[M-H]^-	269.080 7	14.92	-0.6	0.467 085 89	Flavonoids
2	Naringenin	C₁₅H₁₂O₅	[M-H]^-	271.061 1	13.64	-0.5	0.184 778 644	Flavonoids
3	Astragalin	C₂₁H₂₀O₁₁	[M-H]^-	447.091 9	10.18	-3.2	0.351 439 875	Flavonoids
4	Kaempferol	C₁₅H₁₀O₆	[M-H]^-	285.040 4	13.91	-0.3	0.804 814 613	Flavonoids
5	Isoafrormosin	C₁₇H₁₄O₅	[M-H]^-	297.077 1	16.91	0	0.095 099 176	Flavonoids
6	Chrysoeriol	C₁₆H₁₂O₆	[M-H]^-	299.055 7	12.36	-1.3	0.440 965 197	Flavonoids
7	Quercetin	C₁₅H₁₀O₇	[M-H]^-	301.034 6	12.61	-2.4	0.425 528 475	Flavonoids
8	Isoorientin	C₂₁H₂₀O₁₁	[M-H]^-	447.091 9	8.04	-3.0	0.058 288 041	Flavonoids
9	Isoquercetin	C₂₁H₂₀O₁₂	[M-H]^-	463.087 8	9.32	-0.9	0.164 714 461	Flavonoids
11	Poncirin	C₂₈H₃₄O₁₄	[M+H]⁺	593.177	12.21	-0.9	0.562 968 004	Flavonoids
12	Ellagic acid	C₁₄H₆O₈	[M-H]^-	300.9987	9.16	-0.9	0.372 350 78	Flavonoids
13	Eriocitrin	C₂₇H₃₂O₁₅	[M+H]⁺	597.181	8.76	-0.7	0.945 768 76	Flavonoids
15	Rutin	C₂₇H₃₀O₁₆	[M-H]^-	609.146 4	8.93	0.5	0.214 185 793	Flavonoids
16	Neohesperidin	C₂₈H₃₄O₁₅	[M-H]^-	609.182	10.4	1.3	0.207 985 08	Flavonoids
17	Isomucronulatol-O-Glc-ACE	C₂₅H₃₀O₁₁	[M-H]^-	507.186 6	13.87	0.9	0.935 507 099	Flavonoids
18	Daidzein	C₁₅H₁₀O₄	[M+H]⁺	255.065	12.04	-0.8	0.874 763 114	Flavonoids
19	Calycosin	C₁₆H₁₂O₅	[M-H]^-	285.075 7	12.57	-0.2	0.247 104 611	Flavonoids
20	Catechin	C₁₅H₁₄O₆	[M+H]⁺	291.086	6.2	-0.7	0.268 000 216	Flavonoids
21	Isomucronulatol isomer	C₁₇H₁₈O₅	[M-H]^-	303.122 6	15.43	-0.4	0.357 458 137	Flavonoids
22	Epigallocatechin	C₁₅H₁₄O₇	[M+H]⁺	307.081	2.11	6.1	0.479 126 244	Flavonoids
23	5-Hydroxy-6,7,8,3',4'-pentamethoxyflavanone	C₂₀H₂₀O₈	[M-H]^-	389.122 6	18.12	-1.3	0.559 916 017	Flavonoids
24	Nobiletin	C₂₁H₂₂O₈	[M+H]⁺	403.138 8	16.21	0.1	0.995 957 756	Flavonoids
25	Ononin	C₂₂H₂₂O₉	[M-H]^-	431.133 6	11.41	-0.1	0.417 510 214	Flavonoids
26	3,5,6,7,8,3',4'-Heptemthoxyflavone	C₂₂H₂₄O₉	[M+H]⁺	433.148 8	16.81	-1.3	0.468 842 223	Flavonoids
27	Baicalin	C₂₁H₁₈O₁₁	[M+H]⁺	447.092	11.42	-1.1	0.663 990 813	Flavonoids
28	3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo- 4H-chromen-7-yl hexopyranoside	C₂₃H₂₂O₁₀	[M-H]^-	459.128	10.77	-1.4	0.336 421 354	Flavonoids
29	Quercetin-4'-O-β-D-glucoside	C₂₁H₂₀O₁₂	[M+H]⁺	465.102 3	9.32	-1.0	0.656 487 033	Flavonoids
30	Apiin	C₂₆H₂₈O₁₄	[M+H]⁺	565.155	7.92	-0.3	0.972 380 612	Flavonoids
31	Procyanidin B2	C₃₀H₂₆O₁₂	[M+H]⁺	579.15	5.47	0.4	0.071 805 51	Flavonoids
32	Phlorizin	C₂₁H₂₄O₁₀	[M-H]^-	435.128 7	11.03	-2.3	0.390 464 224	Flavonoids
33	Odoratin	C₁₇H₁₄O₆	[M-H]^-	315.085 9	12.82	-1.4	0.631 368 417	Flavonoids
34	Sarothamnoside	C₃₇H₄₆O₂₃	[M-H]^-	859.249 5	11.86	-0.9	0.772 638 25	Flavonoids
35	Hesperetin-7-O-β-D-glucoside	C₂₂H₂₄O₁₁	[M-H]^-	465.139 6	10.4	1.0	0.562 231 248	Flavonoids
36	Pratensein	C₁₆H₁₂O₆	[M-H]^-	301.070 5	10.57	-0.5	0.578 970 013	Flavonoids
37	Formononetin-7-O-Glc-6″-O-acetate isomer	C₂₄H₂₄O₁₀	[M-H]^-	471.130 6	12.46	-2.6	0.463 365 663	Flavonoids
38	Apigenin	C₁₅H₁₀O₅	[M-H]^-	271.059 9	13.71	-0.7	0.848 328 25	Flavonoids
39	Isosinensetin	C₂₀H₂₀O₇	[M-H]^-	373.128 1	15.31	-0.2	0.716 120 562	Flavonoids
40	Kaempferol-7-O-β-D-glucopyranoside	C₂₁H₂₀O₁₁	[M-H]^-	449.107 7	10.17	-0.4	0.962 508 996	Flavonoids
41	Narirutin	C₂₇H₃₂O₁₄	[M+H]⁺	581.186 1	9.8	-0.7	0.821 204 967	Flavonoids
42	Vicenin-2	C₂₇H₃₀O₁₅	[M-H]^-	595.165 7	7.14	0.0	0.441 206 69	Flavonoids
43	Hesperidin	C₂₈H₃₄O₁₅	[M+H]⁺	611.197 3	10.39	0.4	0.927 021 012	Flavonoids
44	Nobiletin	C₂₁H₂₂O₈	[M+H]⁺	403.138 9	16.20	0.5	0.995 957 756	Flavonoids
45	Tangeretin	C₂₀H₂₀O₇	[M+H]⁺	373.128 1	17.16	-0.2	0.747 816 228	Flavonoids
46	Liquiritin	C₂₁H₂₂O₉	[M-H]^-	417.119 3	9.09	0.4	0.498 306 726	Flavonoids
47	Phloretin-3',5'-di-C-glucoside	C₂₇H₃₄O₁₅	[M-H]^-	597.182	9.21	-0.8	0.255 588 922	Flavonoids
48	Limocitrin-3-O-HMG-β-glucoside	C₂₉H₃₂O₁₇	[M-H]^-	651.157	10.78	0.6	0.328 592 322	Gycosides
49	2-O-β-D-Glucopyranosyl-L-ascorbic acid	C₁₂H₁₈O₁₁	[M-H]^-	337.077 3	1.47	-1.1	0.834 530 887	Gycosides
50	8-Debenzoylpaeoniflorin	C₁₆H₂₄O₁₀	[M-H]^-	394.171	5.29	-0.9	0.085 900 884	Gycosides
51	Protocatechuic acid-4-glucoside	C₁₃H₁₆O₉	[M-H]^-	315.072 5	3.89	1.0	0.459 093 157	Gycosides
52	1-Galloylglucose	C₁₃H₁₆O₁₀	[M-H]^-	331.067 4	2.51	1	0.490 483 666	Gycosides
53	Glucosyringic acid	C₁₅H₂₀O₁₀	[M-H]^-	359.098	4.6	-2.6	0.196 475 911	Gycosides
54	Benzyl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside	C₁₈H₂₆O₁₀	[M-H]^-	401.145 1	6.69	-0.6	0.297 971 687	Gycosides
55	Aromadendrin-7-O-glucoside	C₂₁H₂₂O₁₁	[M-H]^-	449.109	7.42	-1.0	0.354 937 315	Gycosides
56	Trihydroxyl-dimethoxyisoflavan-Glc	C₂₂H₂₆O₁₀	[M-H]^-	449.145 8	7.9	1.1	0.456 311 318	Gycosides
57	Isomucronulatol-acetyl-Glc	C₂₆H₃₂O₁₃	[M-H]^-	551.175 9	12.99	-2.0	0.849 275 542	Gycosides
58	7,4-dihydroxy-5,6,8,3-tetr amethoxyflavonol-3-O- HMG-β-glucoside	C₃₁H₃₆O₁₈	[M+H]⁺	695.183	12.7	5.1	0.836 104 913	Gycosides
59	Narirutin 4'-glucoside	C₃₃H₄₂O₁₉	[M-H]^-	741.224 9	7.46	0.2	0.285 367 11	Gycosides
60	Glycerol diphenolic ether 4″-O-β-D-glucopyranosider	C₃₇H₄₆O₁₆	[M-H]^-	745.269 5	11.3	-2.5	0.628 376 8	Gycosides
61	Limocitrin-3-O-(5-α-glucsyl-HMG)-β-glucoside	C₃₅H₄₂O₂₂	[M+H]⁺	813.209	9.91	0.8	0.288 697 862	Gycosides
62	Monohydroxypentamethoxyflavonol-3-O-(5-α-glucosyl- HMG)-β-glucoside	C₃₈H₄₈O₂₃	[M+H]⁺	871.251	11.69	-0.4	0.260 970 324	Gycosides
63	Astraisoflavan-malonyl-Glc	C₂₆H₃₀O₁₃	[M-H]^-	551.175 8	12.99	-0.1	0.121 390 767	Gycosides
64	Trihydroxy-dimethoxyisoflavan-Glc-Glc	C₂₉H₃₈O₁₆	[M+NH₄]⁺	660.248 7	7.22	-1.7	0.332 092 548	Gycosides
65	Limocitrin-3-O-HMG-β-glucoside	C₂₉H₃₂O₁₇	[M+H]⁺	653.170 7	10.78	-0.7	0.431 929 702	Gycosides
66	Calycosin-7-O-Glc	C₂₂H₂₂O₁₀	[M-H]^-	447.127 9	8.83	-1.4	0.674 106 67	Gycosides
67	Astrapterocarpan-3-O-Glc	C₂₃H₂₆O₁₀	[M-H]^-	463.159 6	12.02	-0.7	0.282 668 264	Gycosides
68	Isomucronulatol-7-O-Glc	C₂₃H₂₈O₁₀	[M-H]^-	465.175 1	12.26	-1.0	0.782 969 372	Gycosides
69	Apigenin-malonyl-Glc	C₂₄H₂₂O₁₃	[M-H]^-	519.112 8	11.13	-1.0	0.917 109 026	Gycosides
70	Natsudaidain-3-O-(5-α-glucosyl-HMG)-β-glucoside	C₃₉H₅₀O₂₃	[M+H]⁺	887.281 7	12.35	0.1	0.706 611 836	Gycosides
71	Naringenin-malonyl-Glc	C₂₄H₂₄O₁₃	[M-H]^-	521.129 4	11.62	0.9	0.737 729 78	Gycosides
72	Astrapterocarpan-O-malonyl-Glc	C₂₆H₂₈O₁₃	[M-H]^-	549.159 4	12.78	-1.5	0.683 624 176	Gycosides
73	Monohydroxy pentamethoxyflavonol-3-O-HMG-β- glucoside	C₃₂H₃₈O₁₈	[M+H]⁺	711.212 7	12.46	-0.5	0.776 085 998	Gycosides
74	Acteoside	C₂₉H₃₆O₁₅	[M-H]^-	623.198 1	9.27	-0.6	0.312 847 577	Gycosides
75	Licoricesaponin B2	C₄₂H₆₄O₁₅	[M+H]⁺	809.432	15.12	0.6	0.522 916 084	Triterpenoids saponins
76	Licoricesaponin G2	C₄₂H₆₂O₁₇	[M+H]⁺	839.405 8	14.15	-0.2	0.814 763 576	Triterpenoids saponins
77	24-Hydroxy-licorice-saponin A3	C₄₈H₇₂O₂₂	[M+H]⁺	1 001.459	12.35	-0.4	0.443 130 119	Triterpenoids saponins
78	Glycyrrhizic acid	C₄₂H₆₂O₁₆	[M+H]⁺	823.410 7	14.7	-0.4	0.680 330 305	Triterpenoids saponins
79	Achyranthoside E	C₄₆H₇₀O₁₉	[M-H]^-	925.446 5	14.77	2.8	0.275 023 552	Triterpenoids saponins
80	Achyranthoside D	C₅₃H₈₂O₂₅	[M-H]^-	1 117.506 2	13.81	-1.0	0.725 851 971	Triterpenoids saponins
81	Achyranthoside B	C₄₇H₇₀O₂₀	[M-H]^-	953.44	14.4	1.3	0.226 444 226	Triterpenoids saponins
82	Achyranthoside G	C₄₇H₇₂O₂₀	[M-H]^-	955.455 1	14.55	0.7	0.713 359 44	Triterpenoids saponins
83	Zingibroside R1	C₄₂H₆₆O₁₄	[M-H]^-	793.438 3	14.61	0.4	0.003 768 491	Triterpenoids saponins
84	28-Deglucosyl-achyranthoside C	C₄₁H₆₂O₁₅	[M-H]^-	793.401 6	17.89	0.1	0.500 790 838	Triterpenoids saponins
85	Achyranthoside Ⅳ	C₄₁H₆₀O₁₅	[M-H]^-	791.386 5	17.98	0.7	0.482 002 786	Triterpenoids saponins
86	28-Deglucosyl-achyranthoside E	C₄₀H₆₀O₁₄	[M-H]^-	763.390 6	18.48	-0.5	0.471 055 438	Triterpenoids saponins
87	28-Desglucosylchikusetsusaponin IVa	C₃₆H₅₆O₉	[M-H]^-	631.384 7	18.23	-0.7	0.364 016 974	Triterpenoids saponins
88	Agroastragaloside Ⅳ	C₄₉H₈₀O₂₀	[M-H]^-	987.518	15.18	0.3	0.202 412 02	Triterpenoids saponins
89	Acetylastragaloside Ⅰ	C₄₇H₇₄O₁₇	[M-H]^-	909.488 3	17.45	-2.1	0.700 812 341	Triterpenoids saponins
90	22-Hydroxy-licorice-saponin G2	C₄₂H₆₂O₁₈	[M+H]⁺	855.399	12.82	-2.2	0.457 660 29	Triterpenoids saponins
91	Acetylastragaloside Ⅰ isomer	C₄₇H₇₄O₁₇	[M+H]⁺	911.499 6	19.5	-0.3	0.920 484 893	Triterpenoids saponins
92	Astragaloside Ⅱ	C₄₃H₇₀O₁₅	[M-H]^-	827.476 3	15.15	-2.9	0.659 249 551	Triterpenoids saponins
93	Astragaloside Ⅳ	C₄₁H₆₈O₁₄	[M+H]⁺	785.470 1	14.28	2.4	0.180 739 527	Triterpenoids saponins
94	Betulin	C₃₀H₅₀O₂	[M+H]⁺	443.388	28.2	-0.7	0.289 346 918	Triterpenoids
95	Dehydrotrametenolic acid	C₃₀H₄₆O₃	[M+H]⁺	455.352	24.53	-0.9	0.499 968 171	Triterpenoids
96	Limonin	C₂₆H₃₀O₈	[M+H]⁺	471.207 2	15.71	-0.4	0.849 692 477	Triterpenoids
97	Alisol B	C₃₀H₄₈O₄	[M+H]⁺	473.361 8	24.54	-1.6	0.414 263 797	Triterpenoids
98	Alisol B 23-acetate	C₃₂H₅₀O₅	[M+H]⁺	515.372 9	26.89	-0.3	0.934 831 778	Triterpenoids
99	Pachymic acid	C₃₃H₅₂O₅	[M+H]⁺	529.389	27.24	-2.1	0.838 718 934	Triterpenoids
100	Dehydrotumulosic acid	C₃₁H₄₈O₄	[M-H]^-	483.347 4	21.05	-1.3	0.417 753 099	Triterpenoids
101	Soyasaponin Ⅰ	C₄₈H₇₈O₁₈	[M+H]⁺	943.525 7	15.18	-0.4	0.857 762 868	Triterpenoids
102	Alisol C monoacetate	C₃₂H₄₈O₆	[M+H]⁺	529.351 9	18.62	-0.8	0.867 880 506	Triterpenoids
103	Deacetylaspe rulosidic acid	C₁₆H₂₂O₁₁	[M-H]^-	389.108 1	5.98	-2.0	0.269 451 775	Monoterpenoids
104	Geniposidic acid	C₁₆H₂₂O₁₀	[M-H]^-	373.113 5	4.17	-1.3	0.304 645 953	Monoterpenoids
105	Asperulosidic acid	C₁₈H₂₄O₁₂	[M-H]^-	431.118 6	4.09	-2.2	0.101 442 28	Monoterpenoids
106	Paeoniflorin	C₂₃H₂₈O₁₁	[M-H]^-	479.154 9	7.91	-2.1	0.323 834 32	Monoterpenoids
107	1-Deoxyeucommiol	C₉H₁₆O₃	[M-H]^-	171.102 7	12.46	0.3	0.662 489 502	Monoterpenoids
108	Curcumol	C₁₅H₂₄O₂	[M+H]⁺	237.184 6	17.44	-1.3	0.774 447 926	Sesquiterpenoids
109	Tussilagone	C₂₃H₃₄O₅	[M+H]⁺	391.247 7	23.89	-0.5	0.707 813 555	Sesquiterpenoids
110	Tussilagonone Ⅰ	C₂₁H₃₀O₃	[M+H]⁺	331.225 9	23.89	-2.5	0.756 772 017	Sesquiterpenoids
111	Rhmannioside D	C₂₇H₄₂O₂₀	[M-H]^-	685.219 7	3.31	-0.5	0.527 295 014	Iridoid ether terpenoids
112	Loganin	C₁₇H₂₆O₁₀	[M-H]^-	435.150 1	6.98	-1.6	0.296 663 386	Iridoid ether terpenoids
113	Morroniside	C₁₇H₂₆O₁₁	[M-H]^-	451.144 9	5.68	-1.9	0.590 946 13	Iridoid ether terpenoids
114	Rehmaglutin C	C₉H₁₂O₅	[M-H]^-	199.061 2	2.45	1.8	0.516 482 859	Iridoid ether terpenoids
115	Cornuside	C₂₄H₃₀O₁₄	[M-H]^-	541.155 5	10.26	-1.4	0.354 616 954	Iridoid ether terpenoids
116	Corchorifatty acid F	C₁₈H₃₂O₅	[M-H]^-	327.217 1	13.53	-1.7	0.786 039 928	Lipids
117	Ricinoleic acid	C₁₈H₃₄O₃	[M-H]^-	297.243 3	22.04	-0.8	0.550 315 664	Lipids
118	Pinellic acid	C₁₈H₃₄O₅	[M-H]^-	329.233 2	14.12	-0.4	0.721 863 101	Lipids
119	LPE(16∶0/0∶0)	C₂₁H₄₄NO₇P	[M-H]^-	452.277 4	19.7	-1.9	0.721 493 382	Lipids
120	LPE(18∶2/0∶0)	C₂₃H₄₄NO₇P	[M-H]^-	476.277 5	18.88	-1.6	0.505 611 084	Lipids
121	LPE(18∶1/0∶0)	C₂₃H₄₆NO₇P	[M-H]^-	478.293 1	20.55	-1.7	0.461 280 467	Lipids
122	LPE(18∶0/0∶0)	C₂₃H₄₈NO₇P	[M-H]^-	480.308 6	23.27	-2.1	0.693 995 443	Lipids
123	LPG(16∶0/0∶0)	C₂₂H₄₅O₉P	[M-H]^-	483.271 9	22.98	-1.9	0.340 580 812	Lipids
124	LPG(18∶2/0∶0)	C₂₄H₄₅O₉P	[M-H]^-	507.271 3	21.36	-3.1	0.627 412 531	Lipids
125	LPS(18∶2/0∶0)	C₂₄H₄₄NO₉P	[M-H]^-	520.266 2	19.24	-3.7	0.898 876 786	Lipids
126	LPI(16∶0/0∶0)	C₂₅H₄₉O₁₂P	[M-H]^-	571.288 2	20.5	-1.2	0.206 639 203	Lipids
127	LPI(18∶2/0∶0)	C₂₇H₄₉O₁₂P	[M-H]^-	595.287 8	19.44	-1.8	0.532 155 138	Lipids
128	Monopalmitin	C₁₉H₃₈O₄	[M+H]⁺	331.284 4	27.57	0.4	0.992 098 489	Lipids
129	1,1'-Oxybis[3-(octyloxy)propan-2-ol]	C₂₂H₄₆O₅	[M+NH₄]⁺	408.368 3	27.95	-0.2	0.909 218 712	Lipids
130	2,3-Dihydroxypropyl(9Z,12Z)-9,12-octadecadieno- ate-hexose-hexose-hexose	C₃₉H₆₈O₁₉	[M-H]^-	858.468 9	17.7	-0.4	0.351 185 671	Lipids
131	Glyceryl linolenate	C₂₁H₃₆O₄	[M+H]⁺	353.268 3	24.55	-0.9	0.189 936 191	Lipids
132	Gingerglycolipid B	C₃₃H₅₈O₁₄	[M+NH₄]⁺	696.415 6	18.7	-1.2	0.423 330 161	Lipids
133	2,3-Dihydroxypropyl 9,12-octadecadienoate	C₂₁H₃₈O₄	[M+H]⁺	355.284	26.34	-0.8	0.964 546 464	Lipids
136	LPC(16∶2/0∶0)	C₂₄H₄₈NO₇P	[M+H]⁺	494.323 2	18.22	-1.8	0.721 956 281	Lipids
137	LPC(16∶1/0∶0)	C₂₄H₅₀NO₇P	[M+H]⁺	496.339 8	19.84	0	0.766 730 442	Lipids
138	LPC(18∶3/0∶0)	C₂₆H₄₈NO₇P	[M+H]⁺	518.323 6	17.93	-0.9	0.424 065 534	Lipids
139	LPC(18∶1/0∶0)	C₂₆H₅₂NO₇P	[M+H]⁺	522.355 1	20.72	-0.5	0.872 106 877	Lipids
140	LPC(18∶0/0∶0)	C₂₆H₅₄NO₇P	[M+H]⁺	524.370 1	23.52	-1.8	0.459 927 006	Lipids
141	Palmitic acid	C₁₆H₃₂O₂	[M-H]^-	255.232 9	23.34	-0.3	0.887 594 43	Lipids
142	Gingerglycolipid B	C₃₄H₆₀O₁₆	[M-H]^-	723.382	18.69	-2.6	0.501 518 02	Lipids
143	LPC(18∶2/0∶0)	C₂₆H₅₀NO₇P	[M-H]^-	520.339 6	18.99	-0.4	0.257 398 697	Lipids
144	Fumaric acid	C₄H₄O₄	[M-H]^-	115.003 9	1.05	7.6	0.120 860 274	Organic acids
145	L-Malic acid	C₄H₆O₅	[M-H]^-	133.015 3	1.05	8.1	0.019 400 806	Organic acids
146	Citric acid	C₆H₈O₇	[M+H]⁺	191.020 4	1.65	3.6	0.027 185 801	Organic acids
147	2-Hydroxyhexadecanoic acid	C₁₆H₃₂O₃	[M-H]^-	271.227 8	26.19	-0.2	0.224 741 182	Organic acids
148	Linoelaidic acid	C₁₈H₃₂O₂	[M-H]^-	279.233	27.84	0.3	0.764 175 486	Organic acids
149	9-Hydroxy-10,12-octadecadienoic acid	C₁₈H₃₂O₃	[M-H]^-	295.228 1	20.72	0.8	0.133 142 847	Organic acids
150	(5Z,8Z,11Z,14Z)-Eicosatetraenoic acid	C₂₀H₃₂O₂	[M-H]^-	303.232 5	27.62	-1.5	0.625 469 044	Organic acids
151	13-Hpode	C₁₈H₃₂O₄	[M-H]^-	311.222 7	16.88	-0.2	0.930 670 872	Organic acids
152	(12Z)-9,10-Dihydroxyoctadec-12-enoic acid	C₁₈H₃₄O₄	[M-H]^-	313.238 3	17.96	-0.6	0.583 111 717	Organic acids
153	4-Pyranoxy-3-benzoic acid	C₁₄H₁₈O₉	[M-H]^-	329.087 6	4.09	-0.5	0.207 596 588	Organic acids
154	Azelaic acid	C₉H₁₆O₄	[M-H]^-	187.097 6	10.66	2.5	0.111 505 24	Organic acids
155	2-Phenylbutyric acid	C₁₀H₁₂O₂	[M+H]⁺	165.091	8.59	0.1	0.009 335 515	Organic acids
156	(9Z,11Z,13E,15E)-octadecatetraenoic acid	C₁₈H₂₈O₂	[M+H]⁺	277.216	21.38	-0.6	0.697 153 091	Organic acids
157	Vaccenic acid	C₁₈H₃₄O₂	[M+H]⁺	283.262 8	26.59	-1.2	0.811 806 566	Organic acids
158	α-Dimorphecolic acid	C₁₈H₃₂O₃	[M+H]⁺	297.242 2	23.68	-0.7	0.322 615 621	Organic acids
159	9-Hpode	C₁₈H₃₂O₄	[M+H]⁺	313.236 8	16.87	-1.6	0.291 599 119	Organic acids
160	(Dimethyl N-(tert-butoxycarbonyl)-L-glutamate [(ethoxyacetyl)amino ]-3-methyl-5-oxop- entanoic acid	C₁₂H₂₁NO₆	[M-H]^-	276.144 2	2.31	0	0.951 189 071	Organic acids
161	3β,16α-Dihydroxylanosta-7,9(11),24-trien- 21-oic acid	C₃₀H₄₆O₄	[M+H]⁺	471.347	14.72	-0.4	0.979 312 061	Organic acids
162	2-Hydroxyheptanedioic acid	C₇H₁₂O₅	[M-H]^-	175.061 3	5.65	0.5	0.343 126 628	Organic acids
163	8-Acetylharpagide	C₁₇H₂₆O₁₁	[M-H]^-	405.139 3	5.7	-2.4	0.472 017 347	Phenylpropanoids
164	3,4-Dihydroxyhydrocinnamic acid	C₉H₁₀O₄	[M-H]^-	181.050 8	5.13	0.8	0.548 886 902	Phenylpropanoids
165	Cistantubuloside C1	C₃₅H₄₆O₂₁	[M-H]^-	801.248 1	6.72	2.8	0.013 884 882	Phenylpropanoids
166	4-O-β-Glucopyranosyl-cis-coumaric acid	C₁₅H₁₈O₈	[M-H]^-	325.092 7	6.12	-0.7	0.911 876 564	Phenylpropanoids
167	Dihydroferulic acid	C₁₀H₁₂O₄	[M-H]^-	195.065 8	8.6	-2.3	0.020 265 259	Phenylpropanoids
168	Ferulic acid	C₁₀H₁₀O₄	[M-H]^-	193.051	16.32	1.7	0.400 994 353	Phenylpropanoids
169	Ethyl 3-(3,4-dihydroxyphenyl)acrylate	C₁₁H₁₂O₄	[M-H]^-	207.066 3	7.26	0.3	0.029 717 781	Phenylpropanoids
170	Neochlorogenic acid	C₁₆H₁₈O₉	[M-H]^-	353.087 8	6.08	-0.1	0.513 867 144	Phenylpropanoids
171	Cistanoside F	C₂₁H₂₈O₁₃	[M-H]^-	487.145	5.28	-1.6	0.070 381 801	Phenylpropanoids
172	Isochlorogenic acid A	C₂₅H₂₄O₁₂	[M-H]^-	515.119 8	9.82	0.5	0.333 363 53	Phenylpropanoids
173	Kankanose	C₂₇H₃₈O₁₈	[M-H]^-	649.198 6	4.71	0.1	0.006 940 804	Phenylpropanoids
174	Tangshenoside Ⅰ	C₂₉H₄₂O₁₈	[M-H]^-	677.232 6	7.86	4	0.577 202 44	Phenylpropanoids
175	Nomilin glucoside	C₃₄H₄₆O₁₅	[M-H]^-	693.276	11.15	0	0.627 140 342	Phenylpropanoids
176	Echinacoside	C₃₅H₄₆O₂₀	[M-H]^-	785.250 9	7.72	-0.1	0.258 817 703	Phenylpropanoids
177	Tubuloside A	C₃₇H₄₈O₂₁	[M-H]^-	827.262 7	9.05	1.4	0.511 030 677	Phenylpropanoids
178	Chlorogenic acid	C₁₆H₁₈O₉	[M+H] ^-	355.102 1	6.07	-0.6	0.373 974 476	Phenylpropanoids
179	Butylidenephthalide	C₁₂H₁₂O₂	[M+H]⁺	189.091	18.7	-0.5	0.152 153 509	Phenylpropanoids
180	Corylidin	C₂₀H₁₆O₇	[M-H]^-	369.096 8	12.87	-0.1	0.589 375 972	Phenylpropanoids
181	Coumarin	C₉H₆O₂	[M+H]⁺	147.043 9	10.62	-1	0.962 233 706	Phenylpropanoids
182	Formononetin-7-O-Glc-6″-O-malonate	C₂₅H₂₄O₁₂	[M-H]^-	517.133 8	12.44	-0.5	0.904 608 249	Phenylpropanoids
183	Psoralen	C₁₁H₆O₃	[M+H]⁺	187.039 0,	13.66	0.1	0.769 122 625	Coumarins
184	Pinoresinol diglucoside	C₃₂H₄₂O₁₆	M+HCOO-	727.245	7.53	0.6	0.426 857 99	Lignans
185	Hexadecanamide	C₁₆H₃₃NO	[M+H]⁺	256.263 3	26.87	-0.8	0.729 383 707	Amides
186	Oleamide	C₁₈H₃₅NO	[M+H]⁺	282.279 2	27.5	0.3	0.524 719 555	Amides
187	Stearamide	C₁₈H₃₇NO	[M+H]⁺	284.295 1	25.18	0.9	0.840 967 546	Amides
188	Feruloyltyramine	C₁₈H₁₉NO₄	[M-H]^-	314.138 5	11.98	-0.7	0.493 537 091	Amides
189	Citrusin Ⅲ	C₃₆H₅₃N₇O₉	[M+H]⁺	728.396 6	12.76	-1.6	0.547 924 722	Alkaloids
190	Pipecolate	C₆H₁₁NO₂	[M-H]^-	130.086 8	1.01	4.4	0.819 882 466	Alkaloids
191	Stachydrine	C₇H₁₃NO₂	[M+H]⁺	144.102 1	1	1.4	0.210 898 888	Alkaloids
192	1H-Indole-3-carboxaldehyde	C₉H₇NO	[M+H]⁺	146.06	5.04	0.4	0.788 472 134	Alkaloids
193	1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-hydroxy- ethenyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide	C₁₂H₁₅N₂O₅	[M+H]⁺	268.104 3	2.45	-4.1	0.967 668 817	Alkaloids
194	Codonopsine	C₁₄H₂₁NO₄	[M+H]⁺	268.154	4.03	0.1	0.967 668 817	Alkaloids
195	Palmitoylethanolamide	C₁₈H₃₇NO₂	[M+H]⁺	300.289 5	25.48	-0.7	0.900 316 22	Alkaloids
196	α-Linolenoylethanolamide	C₂₀H₃₅NO₂	[M+H]⁺	322.273 8	21.71	-0.7	0.972 763 349	Alkaloids
197	1,4-Anhydro-1-[ 5-carbamoyl-1-(4-nitrophenyl)- 1H-pyrazol-3-yl]pentitol	C₁₅H₁₆N₄O₇	[M-H]^-	365.105 6	1.13	-9.8	0.801 497 626	Alkaloids
198	Synephrine	C₉H₁₃NO₂	[M+H]⁺	168.101 6	1.54	-2	0.082 643 924	Alkaloids
199	5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3- carboxylic acid	C₁₀H₁₃NO₄	[M-H]^-	210.077 6	6.92	1.9	0.586 983 694	Alkaloids
200	Betaine	C₅H₁₁NO₂	[M+H]⁺	118.087 2	0.93	7.1	0.427 637 976	Alkaloids
201	Trigonelline	C₇H₇NO₂	[M-H]^-	138.055 2	0.97	1.7	0.583 310 325	Alkaloids
202	N-(benzylidene) methylamine	C₈H₉N	[M+H]⁺	120.081 6	3.43	6.5	0.885 747 864	Amines
203	3-Hydroxypropyl palmitate Glc-glucosamine	C₃₁H₆₁O₁₄N	[M+H]⁺	672.416 3	19.5	-0.2	0.679 209 053	Amines
204	2,2'-(Tetradecylimino)diethanol	C₁₈H₃₉NO₂	[M-H]^-	302.304 8	17.07	-1.9	0.251 742 154	Amines
205	Lauryldiethanolamine	C₁₆H₁₃N₅O₄	[M-H]^-	274.273 9	15.39	-0.5	0.146 082 422	Amines
206	Hesperitin	C₁₆H₁₄O₆	[M-H]^-	303.086	10.42	-1	0.458 197 7	Phenols
207	Catechol	C₆H₆O₂	[M-H]^-	109.030 5	5.54	9.2	0.196 752 914	Phenols
208	Pyrogallol	C₆H₆O₃	[M-H]^-	125.025	2.93	4.6	0.964 650 377	Phenols
209	Salicylic acid	C₇H₆O₃	[M-H]^-	137.024 8	5.66	2.9	0.001 327 028	Phenols
210	Coumaric acid	C₉H₈O₃	[M-H]^-	163.040 4	8.48	3.1	0.658 657 199	Phenols
211	Gallic acid	C₇H₆O₅	[M-H]^-	169.015 1	2.93	4.8	0.600 680 67	Phenols
212	Fructose	C₆H₁₂O₆	[M-H]^-	179.056	0.93	2.1	0.014 045 551	Carbohydrates
213	Sucrose	C₁₂H₂₂O₁₁	[M+NH₄]⁺	360.15	1.08	-0.3	0.140 826 023	Carbohydrates
214	Melezitose	C₁₈H₃₂O₁₆	[M-H]^-	527.158	0.89	-0.4	0.738 797 797	Carbohydrates
215	Isoleucine	C₆H₁₃NO₂	[M+H]⁺	132.102	2.26	4	0.095 074 537	Amino acids
216	Pantothenate	C₉H₁₇NO₅	[M+H]⁺	220.118	3.86	-1.3	0.503 469 07	Amino acids
217	Proline	C₅H₉NO₂	[M-H]^-	116.0717	0.98	9.4	0.353 104 182	Amino acids
218	Arginine	C₆H₁₄N₄O₂	[M-H]^-	175.118 9	0.89	-0.2	0.115 780 865	Amino acids
219	(S)-2-[(tert-Butoxycarbonyl)amino]-5-methoxy- 5-oxopentanoic acid	C₁₁H₁₉NO₆	[M-H]^-	262.128 3	1.02	-0.9	0.864 101 883	Amino acids
221	N-[(Dodecyloxy) carbonyl] valine	C₁₈H₃₅NO₄	[M+H]⁺	330.263 8	16.73	-0.1	0.260 940 661	Amino acids
222	Phenylalanine	C₉H₁₁NO₂	[M+H]⁺	164.072 3	3.41	3.6	0.855 272 645	Amino acids
223	Tyrosine	C₉H₁₁NO₃	[M-H]^-	180.067	2.23	2	0.996 878 993	Amino acids
224	Tryptophan	C₁₁H₁₂N₂O₂	[M-H]^-	203.082 8	5.02	1.2	0.807 044 865	Amino acids
225	N-Acetyl-L-phenylalanine	C₁₁H₁₃NO₃	[M-H]^-	206.082	8.32	1.3	0.266 300 695	Amino acids
226	Guanosine	C₁₀H₁₃N₅O₅	[M-H]^-	284.099	2.69	0.2	0.229 296 796	Nucleotides
227	Uridine	C₉H₁₂N₂O₆	[M-H]^-	243.062 5	2.11	0.8	0.509 658 483	Nucleotides
228	Menthyl salicylate	C₁₇H₂₄O₃	[M-H]^-	277.179 8	23.9	-0.2	0.923 646 32	Esters
229	Senkyunolide F	C₁₂H₁₄O₃	[M-H]^-	207.101 5	11.11	-0.3	0.383 971 144	Esters
230	Senkyunolide K	C₁₂H₁₆O₃	[M-H]^-	209.116 8	9.86	-2.1	0.322 799 674	Esters
231	Senkyunolide I	C₁₂H₁₆O₄	[M-H]^-	225.111 5	19.45	-2.9	0.680 484 318	Esters
232	Senkyunolide B	C₁₂H₁₂O₃	[M-H]^-	203.071 4	16.01	0.2	0.259 792 506	Esters
233	(E)-Ligustilide	C₁₂H₁₄O₂	[M+H]⁺	191.107	18.59	1.5	0.352 615 811	Esters
234	Senkyunolide D	C₁₂H₁₄O₄	[M-H]^-	221.082	15.47	0.5	0.401 760 134	Esters
235	Phosphatidylethanolamine	C₂₃H₄₆NO₇P	[M-H]^-	480.308 5	20.55	0.1	0.210 561 275	Esters
236	Di-n-butyl phthalate	C₁₆H₂₂O₄	[M-H]^-	279.159	23.41,	-0.4	6.954 59E-06	Esters
237	(E)-β-Farnesene	C₁₅H₂₄	[M+H]⁺	205.194 9	22.22	-0.9	0.095 843 292	Other categories
238	Hydroxymethylfurfural	C₆H₆O₃	[M+H]⁺	127.039 6	3.65	5.1	0.195 916 46	Other categories
239	Phthalic anhydride	C₈H₄O₃	[M+H]⁺	149.023 7	23.42	2.5	6.549 21E-07	Other categories
240	3-Methoxy-4-hydroxystyrene	C₉H₁₀O₂	[M+H]⁺	151.075	7.9	-0.8	0.609 326 278	Other categories
241	Senkyunolide A	C₁₂H₁₆O₂	[M+H]⁺	193.122	17.15	-0.3	0.067 823 511	Other categories
242	Atractylenolide Ⅵ	C₁₅H₂₂	[M+H]⁺	203.179 2	21.35	-1	0.690 528 944	Other categories
243	Senkyunolide J	C₁₂H₁₈O₄	[M+H]⁺	227.128	9.86	-0.9	0.782 042 616	Other categories
244	Astrapterocarpan	C₁₇H₁₆O₅	[M-H]^-	301.107 2	15.26	0.4	0.555 449 486	Other categories
245	3,6,9,12,15,18,21-Heptaoxapentatriacontan-1-ol	C₂₈H₅₈O₈	[M-H]^-	540.446 6	27.7	-0.8	0.634 627 555	Other categories
246	Methanol caprylate caproate valerate	C₂₀H₃₆O₇	[M+H]⁺	389.254 9	12.95	3.8	0.576 738 853	Other categories
247	Gingerglycolipid A	C₃₃H₅₆O₁₄	[M-H]^-	694.400 2	17.7	-1	0.272 901 678	Other categories
248	1-Eicosapentaenoyl-sn-glycerol-3-phosphocholine	C₂₈H₄₈NO₇P	[M-H]^-	542.321 5	18.99	-4.8	0.851 396 593	Other categories
249	Pentaethylene glycol tetradecyl ether	C₂₄H₅₀O₆	[M+NH₄]⁺	452.394 3	27.88	-0.7	0.179 052 968	Other categories
250	Hexaethylene glycol monododecyl ether	C₂₄H₅₀O₇	[M+NH₄]⁺	468.388 8	24.59	-1.5	0.025 895 825	Other categories
251	Calycosin-7-O-Glc-6″-O-acetate	C₂₄H₂₄O₁₁	[M-H]^-	489.138 9	11.34	-0.4	0.456 767 434	Other categories
252	Hexapolyethylene glycol monotetradecyl ether	C₂₆H₅₄O₇	[M+NH₄]⁺	496.420 9	27.79	0.2	0.382 021 212	Other categories
253	3,6,9,12,15,18,21-Heptaoxatritriacontan-1-ol	C₂₆H₅₄O₈	[M+NH₄]⁺	512.415 3	24.46	-0.8	0.002 610 917	Other categories
254	2,3-Dihydroxypropyl(9Z,12Z)-9,12-octadecadieno- ate-hexose	C₂₇H₄₈O₉	[M+NH₄]⁺	534.363 2	21.05	-0.8	0.287 177 325	Other categories
255	1-Arachidonoyl-sn-glycero-3-phosphocholine	C₂₈H₅₀NO₇P	[M+H]⁺	544.377 1	20.72	-5	0.507 860 811	Other categories
256	Dodecyloctaethyleneglycol monoether	C₂₈H₅₈O₉	[M+NH₄]⁺	556.44 11	24.35	-1.5	0.001 678 312	Other categories
257	Gingerglycolipid C	C₃₃H₆₀O₁₄	[M+H]⁺	698.431 5	20.27	-0.8	0.692 878 042	Other categories
258	1-[(2S,3R)-3-decoxy-1-[1-(1,3-dihydroxybutan- 2-yloxy)-2,2-dihydroxyethoxy]-6-[3,4,5-trihydr- oxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl] oxy-4-methoxypentane-1,2,3,5-tetrol	C₃₄H₆₈O₁₉	[M+H]⁺	781.441 1	26.67	-2.1	0.708 163 533	Other categories
259	22β-Acetoxyglycyrrhizin	C₄₄H₆₄O₁₈	[M+H]⁺	881.416 3	13.37	-0.3	0.619 314 079	Other categories
260	20-Hydroxyecdysone	C₂₇H₄₄O₇	[M+HCOO]^-	525.306 9	9.07	-1.6	0.555 653 838	Other categories
261	Angelicin	C₁₁H₆O₃	[M+H]⁺	187.038 8	13.95	-0.7	0.851 842 958	Coumarins
262	Sipeimine	C₂₇H₄₃NO₃	[M+H]⁺	430.332	9.65	0.2	0.648 147 373	Alkaloids
263	Ruscogenin	C₂₇H₄₂O₄	[M+H]⁺	431.316	17.68	-0.1	0.959 568 05	Other categories
264	Umbelliferone	C₉H₆O₃	[M+H]⁺	163.039 1	6.06	0.8	0.931 609 371	Coumarins
265	Atractylenolide Ⅲ	C₁₅H₂₀O₃	[M+H]⁺	249.148 3	17.01	-1.1	0.138 611 166	Sesquiterpenoids

No.	Identification	Molecular formula	[M+H]⁺ /[M-H]^-	m/z	t_R /min	Error /×10^-6	P	Type
1	Formononetin	C₁₆H₁₂O₄	[M-H]^-	269.080 7	14.92	-0.6	0.467 085 89	Flavonoids
2	Naringenin	C₁₅H₁₂O₅	[M-H]^-	271.061 1	13.64	-0.5	0.184 778 644	Flavonoids
3	Astragalin	C₂₁H₂₀O₁₁	[M-H]^-	447.091 9	10.18	-3.2	0.351 439 875	Flavonoids
4	Kaempferol	C₁₅H₁₀O₆	[M-H]^-	285.040 4	13.91	-0.3	0.804 814 613	Flavonoids
5	Isoafrormosin	C₁₇H₁₄O₅	[M-H]^-	297.077 1	16.91	0	0.095 099 176	Flavonoids
6	Chrysoeriol	C₁₆H₁₂O₆	[M-H]^-	299.055 7	12.36	-1.3	0.440 965 197	Flavonoids
7	Quercetin	C₁₅H₁₀O₇	[M-H]^-	301.034 6	12.61	-2.4	0.425 528 475	Flavonoids
8	Isoorientin	C₂₁H₂₀O₁₁	[M-H]^-	447.091 9	8.04	-3.0	0.058 288 041	Flavonoids
9	Isoquercetin	C₂₁H₂₀O₁₂	[M-H]^-	463.087 8	9.32	-0.9	0.164 714 461	Flavonoids
11	Poncirin	C₂₈H₃₄O₁₄	[M+H]⁺	593.177	12.21	-0.9	0.562 968 004	Flavonoids
12	Ellagic acid	C₁₄H₆O₈	[M-H]^-	300.9987	9.16	-0.9	0.372 350 78	Flavonoids
13	Eriocitrin	C₂₇H₃₂O₁₅	[M+H]⁺	597.181	8.76	-0.7	0.945 768 76	Flavonoids
15	Rutin	C₂₇H₃₀O₁₆	[M-H]^-	609.146 4	8.93	0.5	0.214 185 793	Flavonoids
16	Neohesperidin	C₂₈H₃₄O₁₅	[M-H]^-	609.182	10.4	1.3	0.207 985 08	Flavonoids
17	Isomucronulatol-O-Glc-ACE	C₂₅H₃₀O₁₁	[M-H]^-	507.186 6	13.87	0.9	0.935 507 099	Flavonoids
18	Daidzein	C₁₅H₁₀O₄	[M+H]⁺	255.065	12.04	-0.8	0.874 763 114	Flavonoids
19	Calycosin	C₁₆H₁₂O₅	[M-H]^-	285.075 7	12.57	-0.2	0.247 104 611	Flavonoids
20	Catechin	C₁₅H₁₄O₆	[M+H]⁺	291.086	6.2	-0.7	0.268 000 216	Flavonoids
21	Isomucronulatol isomer	C₁₇H₁₈O₅	[M-H]^-	303.122 6	15.43	-0.4	0.357 458 137	Flavonoids
22	Epigallocatechin	C₁₅H₁₄O₇	[M+H]⁺	307.081	2.11	6.1	0.479 126 244	Flavonoids
23	5-Hydroxy-6,7,8,3',4'-pentamethoxyflavanone	C₂₀H₂₀O₈	[M-H]^-	389.122 6	18.12	-1.3	0.559 916 017	Flavonoids
24	Nobiletin	C₂₁H₂₂O₈	[M+H]⁺	403.138 8	16.21	0.1	0.995 957 756	Flavonoids
25	Ononin	C₂₂H₂₂O₉	[M-H]^-	431.133 6	11.41	-0.1	0.417 510 214	Flavonoids
26	3,5,6,7,8,3',4'-Heptemthoxyflavone	C₂₂H₂₄O₉	[M+H]⁺	433.148 8	16.81	-1.3	0.468 842 223	Flavonoids
27	Baicalin	C₂₁H₁₈O₁₁	[M+H]⁺	447.092	11.42	-1.1	0.663 990 813	Flavonoids
28	3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo- 4H-chromen-7-yl hexopyranoside	C₂₃H₂₂O₁₀	[M-H]^-	459.128	10.77	-1.4	0.336 421 354	Flavonoids
29	Quercetin-4'-O-β-D-glucoside	C₂₁H₂₀O₁₂	[M+H]⁺	465.102 3	9.32	-1.0	0.656 487 033	Flavonoids
30	Apiin	C₂₆H₂₈O₁₄	[M+H]⁺	565.155	7.92	-0.3	0.972 380 612	Flavonoids
31	Procyanidin B2	C₃₀H₂₆O₁₂	[M+H]⁺	579.15	5.47	0.4	0.071 805 51	Flavonoids
32	Phlorizin	C₂₁H₂₄O₁₀	[M-H]^-	435.128 7	11.03	-2.3	0.390 464 224	Flavonoids
33	Odoratin	C₁₇H₁₄O₆	[M-H]^-	315.085 9	12.82	-1.4	0.631 368 417	Flavonoids
34	Sarothamnoside	C₃₇H₄₆O₂₃	[M-H]^-	859.249 5	11.86	-0.9	0.772 638 25	Flavonoids
35	Hesperetin-7-O-β-D-glucoside	C₂₂H₂₄O₁₁	[M-H]^-	465.139 6	10.4	1.0	0.562 231 248	Flavonoids
36	Pratensein	C₁₆H₁₂O₆	[M-H]^-	301.070 5	10.57	-0.5	0.578 970 013	Flavonoids
37	Formononetin-7-O-Glc-6″-O-acetate isomer	C₂₄H₂₄O₁₀	[M-H]^-	471.130 6	12.46	-2.6	0.463 365 663	Flavonoids
38	Apigenin	C₁₅H₁₀O₅	[M-H]^-	271.059 9	13.71	-0.7	0.848 328 25	Flavonoids
39	Isosinensetin	C₂₀H₂₀O₇	[M-H]^-	373.128 1	15.31	-0.2	0.716 120 562	Flavonoids
40	Kaempferol-7-O-β-D-glucopyranoside	C₂₁H₂₀O₁₁	[M-H]^-	449.107 7	10.17	-0.4	0.962 508 996	Flavonoids
41	Narirutin	C₂₇H₃₂O₁₄	[M+H]⁺	581.186 1	9.8	-0.7	0.821 204 967	Flavonoids
42	Vicenin-2	C₂₇H₃₀O₁₅	[M-H]^-	595.165 7	7.14	0.0	0.441 206 69	Flavonoids
43	Hesperidin	C₂₈H₃₄O₁₅	[M+H]⁺	611.197 3	10.39	0.4	0.927 021 012	Flavonoids
44	Nobiletin	C₂₁H₂₂O₈	[M+H]⁺	403.138 9	16.20	0.5	0.995 957 756	Flavonoids
45	Tangeretin	C₂₀H₂₀O₇	[M+H]⁺	373.128 1	17.16	-0.2	0.747 816 228	Flavonoids
46	Liquiritin	C₂₁H₂₂O₉	[M-H]^-	417.119 3	9.09	0.4	0.498 306 726	Flavonoids
47	Phloretin-3',5'-di-C-glucoside	C₂₇H₃₄O₁₅	[M-H]^-	597.182	9.21	-0.8	0.255 588 922	Flavonoids
48	Limocitrin-3-O-HMG-β-glucoside	C₂₉H₃₂O₁₇	[M-H]^-	651.157	10.78	0.6	0.328 592 322	Gycosides
49	2-O-β-D-Glucopyranosyl-L-ascorbic acid	C₁₂H₁₈O₁₁	[M-H]^-	337.077 3	1.47	-1.1	0.834 530 887	Gycosides
50	8-Debenzoylpaeoniflorin	C₁₆H₂₄O₁₀	[M-H]^-	394.171	5.29	-0.9	0.085 900 884	Gycosides
51	Protocatechuic acid-4-glucoside	C₁₃H₁₆O₉	[M-H]^-	315.072 5	3.89	1.0	0.459 093 157	Gycosides
52	1-Galloylglucose	C₁₃H₁₆O₁₀	[M-H]^-	331.067 4	2.51	1	0.490 483 666	Gycosides
53	Glucosyringic acid	C₁₅H₂₀O₁₀	[M-H]^-	359.098	4.6	-2.6	0.196 475 911	Gycosides
54	Benzyl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside	C₁₈H₂₆O₁₀	[M-H]^-	401.145 1	6.69	-0.6	0.297 971 687	Gycosides
55	Aromadendrin-7-O-glucoside	C₂₁H₂₂O₁₁	[M-H]^-	449.109	7.42	-1.0	0.354 937 315	Gycosides
56	Trihydroxyl-dimethoxyisoflavan-Glc	C₂₂H₂₆O₁₀	[M-H]^-	449.145 8	7.9	1.1	0.456 311 318	Gycosides
57	Isomucronulatol-acetyl-Glc	C₂₆H₃₂O₁₃	[M-H]^-	551.175 9	12.99	-2.0	0.849 275 542	Gycosides
58	7,4-dihydroxy-5,6,8,3-tetr amethoxyflavonol-3-O- HMG-β-glucoside	C₃₁H₃₆O₁₈	[M+H]⁺	695.183	12.7	5.1	0.836 104 913	Gycosides
59	Narirutin 4'-glucoside	C₃₃H₄₂O₁₉	[M-H]^-	741.224 9	7.46	0.2	0.285 367 11	Gycosides
60	Glycerol diphenolic ether 4″-O-β-D-glucopyranosider	C₃₇H₄₆O₁₆	[M-H]^-	745.269 5	11.3	-2.5	0.628 376 8	Gycosides
61	Limocitrin-3-O-(5-α-glucsyl-HMG)-β-glucoside	C₃₅H₄₂O₂₂	[M+H]⁺	813.209	9.91	0.8	0.288 697 862	Gycosides
62	Monohydroxypentamethoxyflavonol-3-O-(5-α-glucosyl- HMG)-β-glucoside	C₃₈H₄₈O₂₃	[M+H]⁺	871.251	11.69	-0.4	0.260 970 324	Gycosides
63	Astraisoflavan-malonyl-Glc	C₂₆H₃₀O₁₃	[M-H]^-	551.175 8	12.99	-0.1	0.121 390 767	Gycosides
64	Trihydroxy-dimethoxyisoflavan-Glc-Glc	C₂₉H₃₈O₁₆	[M+NH₄]⁺	660.248 7	7.22	-1.7	0.332 092 548	Gycosides
65	Limocitrin-3-O-HMG-β-glucoside	C₂₉H₃₂O₁₇	[M+H]⁺	653.170 7	10.78	-0.7	0.431 929 702	Gycosides
66	Calycosin-7-O-Glc	C₂₂H₂₂O₁₀	[M-H]^-	447.127 9	8.83	-1.4	0.674 106 67	Gycosides
67	Astrapterocarpan-3-O-Glc	C₂₃H₂₆O₁₀	[M-H]^-	463.159 6	12.02	-0.7	0.282 668 264	Gycosides
68	Isomucronulatol-7-O-Glc	C₂₃H₂₈O₁₀	[M-H]^-	465.175 1	12.26	-1.0	0.782 969 372	Gycosides
69	Apigenin-malonyl-Glc	C₂₄H₂₂O₁₃	[M-H]^-	519.112 8	11.13	-1.0	0.917 109 026	Gycosides
70	Natsudaidain-3-O-(5-α-glucosyl-HMG)-β-glucoside	C₃₉H₅₀O₂₃	[M+H]⁺	887.281 7	12.35	0.1	0.706 611 836	Gycosides
71	Naringenin-malonyl-Glc	C₂₄H₂₄O₁₃	[M-H]^-	521.129 4	11.62	0.9	0.737 729 78	Gycosides
72	Astrapterocarpan-O-malonyl-Glc	C₂₆H₂₈O₁₃	[M-H]^-	549.159 4	12.78	-1.5	0.683 624 176	Gycosides
73	Monohydroxy pentamethoxyflavonol-3-O-HMG-β- glucoside	C₃₂H₃₈O₁₈	[M+H]⁺	711.212 7	12.46	-0.5	0.776 085 998	Gycosides
74	Acteoside	C₂₉H₃₆O₁₅	[M-H]^-	623.198 1	9.27	-0.6	0.312 847 577	Gycosides
75	Licoricesaponin B2	C₄₂H₆₄O₁₅	[M+H]⁺	809.432	15.12	0.6	0.522 916 084	Triterpenoids saponins
76	Licoricesaponin G2	C₄₂H₆₂O₁₇	[M+H]⁺	839.405 8	14.15	-0.2	0.814 763 576	Triterpenoids saponins
77	24-Hydroxy-licorice-saponin A3	C₄₈H₇₂O₂₂	[M+H]⁺	1 001.459	12.35	-0.4	0.443 130 119	Triterpenoids saponins
78	Glycyrrhizic acid	C₄₂H₆₂O₁₆	[M+H]⁺	823.410 7	14.7	-0.4	0.680 330 305	Triterpenoids saponins
79	Achyranthoside E	C₄₆H₇₀O₁₉	[M-H]^-	925.446 5	14.77	2.8	0.275 023 552	Triterpenoids saponins
80	Achyranthoside D	C₅₃H₈₂O₂₅	[M-H]^-	1 117.506 2	13.81	-1.0	0.725 851 971	Triterpenoids saponins
81	Achyranthoside B	C₄₇H₇₀O₂₀	[M-H]^-	953.44	14.4	1.3	0.226 444 226	Triterpenoids saponins
82	Achyranthoside G	C₄₇H₇₂O₂₀	[M-H]^-	955.455 1	14.55	0.7	0.713 359 44	Triterpenoids saponins
83	Zingibroside R1	C₄₂H₆₆O₁₄	[M-H]^-	793.438 3	14.61	0.4	0.003 768 491	Triterpenoids saponins
84	28-Deglucosyl-achyranthoside C	C₄₁H₆₂O₁₅	[M-H]^-	793.401 6	17.89	0.1	0.500 790 838	Triterpenoids saponins
85	Achyranthoside Ⅳ	C₄₁H₆₀O₁₅	[M-H]^-	791.386 5	17.98	0.7	0.482 002 786	Triterpenoids saponins
86	28-Deglucosyl-achyranthoside E	C₄₀H₆₀O₁₄	[M-H]^-	763.390 6	18.48	-0.5	0.471 055 438	Triterpenoids saponins
87	28-Desglucosylchikusetsusaponin IVa	C₃₆H₅₆O₉	[M-H]^-	631.384 7	18.23	-0.7	0.364 016 974	Triterpenoids saponins
88	Agroastragaloside Ⅳ	C₄₉H₈₀O₂₀	[M-H]^-	987.518	15.18	0.3	0.202 412 02	Triterpenoids saponins
89	Acetylastragaloside Ⅰ	C₄₇H₇₄O₁₇	[M-H]^-	909.488 3	17.45	-2.1	0.700 812 341	Triterpenoids saponins
90	22-Hydroxy-licorice-saponin G2	C₄₂H₆₂O₁₈	[M+H]⁺	855.399	12.82	-2.2	0.457 660 29	Triterpenoids saponins
91	Acetylastragaloside Ⅰ isomer	C₄₇H₇₄O₁₇	[M+H]⁺	911.499 6	19.5	-0.3	0.920 484 893	Triterpenoids saponins
92	Astragaloside Ⅱ	C₄₃H₇₀O₁₅	[M-H]^-	827.476 3	15.15	-2.9	0.659 249 551	Triterpenoids saponins
93	Astragaloside Ⅳ	C₄₁H₆₈O₁₄	[M+H]⁺	785.470 1	14.28	2.4	0.180 739 527	Triterpenoids saponins
94	Betulin	C₃₀H₅₀O₂	[M+H]⁺	443.388	28.2	-0.7	0.289 346 918	Triterpenoids
95	Dehydrotrametenolic acid	C₃₀H₄₆O₃	[M+H]⁺	455.352	24.53	-0.9	0.499 968 171	Triterpenoids
96	Limonin	C₂₆H₃₀O₈	[M+H]⁺	471.207 2	15.71	-0.4	0.849 692 477	Triterpenoids
97	Alisol B	C₃₀H₄₈O₄	[M+H]⁺	473.361 8	24.54	-1.6	0.414 263 797	Triterpenoids
98	Alisol B 23-acetate	C₃₂H₅₀O₅	[M+H]⁺	515.372 9	26.89	-0.3	0.934 831 778	Triterpenoids
99	Pachymic acid	C₃₃H₅₂O₅	[M+H]⁺	529.389	27.24	-2.1	0.838 718 934	Triterpenoids
100	Dehydrotumulosic acid	C₃₁H₄₈O₄	[M-H]^-	483.347 4	21.05	-1.3	0.417 753 099	Triterpenoids
101	Soyasaponin Ⅰ	C₄₈H₇₈O₁₈	[M+H]⁺	943.525 7	15.18	-0.4	0.857 762 868	Triterpenoids
102	Alisol C monoacetate	C₃₂H₄₈O₆	[M+H]⁺	529.351 9	18.62	-0.8	0.867 880 506	Triterpenoids
103	Deacetylaspe rulosidic acid	C₁₆H₂₂O₁₁	[M-H]^-	389.108 1	5.98	-2.0	0.269 451 775	Monoterpenoids
104	Geniposidic acid	C₁₆H₂₂O₁₀	[M-H]^-	373.113 5	4.17	-1.3	0.304 645 953	Monoterpenoids
105	Asperulosidic acid	C₁₈H₂₄O₁₂	[M-H]^-	431.118 6	4.09	-2.2	0.101 442 28	Monoterpenoids
106	Paeoniflorin	C₂₃H₂₈O₁₁	[M-H]^-	479.154 9	7.91	-2.1	0.323 834 32	Monoterpenoids
107	1-Deoxyeucommiol	C₉H₁₆O₃	[M-H]^-	171.102 7	12.46	0.3	0.662 489 502	Monoterpenoids
108	Curcumol	C₁₅H₂₄O₂	[M+H]⁺	237.184 6	17.44	-1.3	0.774 447 926	Sesquiterpenoids
109	Tussilagone	C₂₃H₃₄O₅	[M+H]⁺	391.247 7	23.89	-0.5	0.707 813 555	Sesquiterpenoids
110	Tussilagonone Ⅰ	C₂₁H₃₀O₃	[M+H]⁺	331.225 9	23.89	-2.5	0.756 772 017	Sesquiterpenoids
111	Rhmannioside D	C₂₇H₄₂O₂₀	[M-H]^-	685.219 7	3.31	-0.5	0.527 295 014	Iridoid ether terpenoids
112	Loganin	C₁₇H₂₆O₁₀	[M-H]^-	435.150 1	6.98	-1.6	0.296 663 386	Iridoid ether terpenoids
113	Morroniside	C₁₇H₂₆O₁₁	[M-H]^-	451.144 9	5.68	-1.9	0.590 946 13	Iridoid ether terpenoids
114	Rehmaglutin C	C₉H₁₂O₅	[M-H]^-	199.061 2	2.45	1.8	0.516 482 859	Iridoid ether terpenoids
115	Cornuside	C₂₄H₃₀O₁₄	[M-H]^-	541.155 5	10.26	-1.4	0.354 616 954	Iridoid ether terpenoids
116	Corchorifatty acid F	C₁₈H₃₂O₅	[M-H]^-	327.217 1	13.53	-1.7	0.786 039 928	Lipids
117	Ricinoleic acid	C₁₈H₃₄O₃	[M-H]^-	297.243 3	22.04	-0.8	0.550 315 664	Lipids
118	Pinellic acid	C₁₈H₃₄O₅	[M-H]^-	329.233 2	14.12	-0.4	0.721 863 101	Lipids
119	LPE(16∶0/0∶0)	C₂₁H₄₄NO₇P	[M-H]^-	452.277 4	19.7	-1.9	0.721 493 382	Lipids
120	LPE(18∶2/0∶0)	C₂₃H₄₄NO₇P	[M-H]^-	476.277 5	18.88	-1.6	0.505 611 084	Lipids
121	LPE(18∶1/0∶0)	C₂₃H₄₆NO₇P	[M-H]^-	478.293 1	20.55	-1.7	0.461 280 467	Lipids
122	LPE(18∶0/0∶0)	C₂₃H₄₈NO₇P	[M-H]^-	480.308 6	23.27	-2.1	0.693 995 443	Lipids
123	LPG(16∶0/0∶0)	C₂₂H₄₅O₉P	[M-H]^-	483.271 9	22.98	-1.9	0.340 580 812	Lipids
124	LPG(18∶2/0∶0)	C₂₄H₄₅O₉P	[M-H]^-	507.271 3	21.36	-3.1	0.627 412 531	Lipids
125	LPS(18∶2/0∶0)	C₂₄H₄₄NO₉P	[M-H]^-	520.266 2	19.24	-3.7	0.898 876 786	Lipids
126	LPI(16∶0/0∶0)	C₂₅H₄₉O₁₂P	[M-H]^-	571.288 2	20.5	-1.2	0.206 639 203	Lipids
127	LPI(18∶2/0∶0)	C₂₇H₄₉O₁₂P	[M-H]^-	595.287 8	19.44	-1.8	0.532 155 138	Lipids
128	Monopalmitin	C₁₉H₃₈O₄	[M+H]⁺	331.284 4	27.57	0.4	0.992 098 489	Lipids
129	1,1'-Oxybis[3-(octyloxy)propan-2-ol]	C₂₂H₄₆O₅	[M+NH₄]⁺	408.368 3	27.95	-0.2	0.909 218 712	Lipids
130	2,3-Dihydroxypropyl(9Z,12Z)-9,12-octadecadieno- ate-hexose-hexose-hexose	C₃₉H₆₈O₁₉	[M-H]^-	858.468 9	17.7	-0.4	0.351 185 671	Lipids
131	Glyceryl linolenate	C₂₁H₃₆O₄	[M+H]⁺	353.268 3	24.55	-0.9	0.189 936 191	Lipids
132	Gingerglycolipid B	C₃₃H₅₈O₁₄	[M+NH₄]⁺	696.415 6	18.7	-1.2	0.423 330 161	Lipids
133	2,3-Dihydroxypropyl 9,12-octadecadienoate	C₂₁H₃₈O₄	[M+H]⁺	355.284	26.34	-0.8	0.964 546 464	Lipids
136	LPC(16∶2/0∶0)	C₂₄H₄₈NO₇P	[M+H]⁺	494.323 2	18.22	-1.8	0.721 956 281	Lipids
137	LPC(16∶1/0∶0)	C₂₄H₅₀NO₇P	[M+H]⁺	496.339 8	19.84	0	0.766 730 442	Lipids
138	LPC(18∶3/0∶0)	C₂₆H₄₈NO₇P	[M+H]⁺	518.323 6	17.93	-0.9	0.424 065 534	Lipids
139	LPC(18∶1/0∶0)	C₂₆H₅₂NO₇P	[M+H]⁺	522.355 1	20.72	-0.5	0.872 106 877	Lipids
140	LPC(18∶0/0∶0)	C₂₆H₅₄NO₇P	[M+H]⁺	524.370 1	23.52	-1.8	0.459 927 006	Lipids
141	Palmitic acid	C₁₆H₃₂O₂	[M-H]^-	255.232 9	23.34	-0.3	0.887 594 43	Lipids
142	Gingerglycolipid B	C₃₄H₆₀O₁₆	[M-H]^-	723.382	18.69	-2.6	0.501 518 02	Lipids
143	LPC(18∶2/0∶0)	C₂₆H₅₀NO₇P	[M-H]^-	520.339 6	18.99	-0.4	0.257 398 697	Lipids
144	Fumaric acid	C₄H₄O₄	[M-H]^-	115.003 9	1.05	7.6	0.120 860 274	Organic acids
145	L-Malic acid	C₄H₆O₅	[M-H]^-	133.015 3	1.05	8.1	0.019 400 806	Organic acids
146	Citric acid	C₆H₈O₇	[M+H]⁺	191.020 4	1.65	3.6	0.027 185 801	Organic acids
147	2-Hydroxyhexadecanoic acid	C₁₆H₃₂O₃	[M-H]^-	271.227 8	26.19	-0.2	0.224 741 182	Organic acids
148	Linoelaidic acid	C₁₈H₃₂O₂	[M-H]^-	279.233	27.84	0.3	0.764 175 486	Organic acids
149	9-Hydroxy-10,12-octadecadienoic acid	C₁₈H₃₂O₃	[M-H]^-	295.228 1	20.72	0.8	0.133 142 847	Organic acids
150	(5Z,8Z,11Z,14Z)-Eicosatetraenoic acid	C₂₀H₃₂O₂	[M-H]^-	303.232 5	27.62	-1.5	0.625 469 044	Organic acids
151	13-Hpode	C₁₈H₃₂O₄	[M-H]^-	311.222 7	16.88	-0.2	0.930 670 872	Organic acids
152	(12Z)-9,10-Dihydroxyoctadec-12-enoic acid	C₁₈H₃₄O₄	[M-H]^-	313.238 3	17.96	-0.6	0.583 111 717	Organic acids
153	4-Pyranoxy-3-benzoic acid	C₁₄H₁₈O₉	[M-H]^-	329.087 6	4.09	-0.5	0.207 596 588	Organic acids
154	Azelaic acid	C₉H₁₆O₄	[M-H]^-	187.097 6	10.66	2.5	0.111 505 24	Organic acids
155	2-Phenylbutyric acid	C₁₀H₁₂O₂	[M+H]⁺	165.091	8.59	0.1	0.009 335 515	Organic acids
156	(9Z,11Z,13E,15E)-octadecatetraenoic acid	C₁₈H₂₈O₂	[M+H]⁺	277.216	21.38	-0.6	0.697 153 091	Organic acids
157	Vaccenic acid	C₁₈H₃₄O₂	[M+H]⁺	283.262 8	26.59	-1.2	0.811 806 566	Organic acids
158	α-Dimorphecolic acid	C₁₈H₃₂O₃	[M+H]⁺	297.242 2	23.68	-0.7	0.322 615 621	Organic acids
159	9-Hpode	C₁₈H₃₂O₄	[M+H]⁺	313.236 8	16.87	-1.6	0.291 599 119	Organic acids
160	(Dimethyl N-(tert-butoxycarbonyl)-L-glutamate [(ethoxyacetyl)amino ]-3-methyl-5-oxop- entanoic acid	C₁₂H₂₁NO₆	[M-H]^-	276.144 2	2.31	0	0.951 189 071	Organic acids
161	3β,16α-Dihydroxylanosta-7,9(11),24-trien- 21-oic acid	C₃₀H₄₆O₄	[M+H]⁺	471.347	14.72	-0.4	0.979 312 061	Organic acids
162	2-Hydroxyheptanedioic acid	C₇H₁₂O₅	[M-H]^-	175.061 3	5.65	0.5	0.343 126 628	Organic acids
163	8-Acetylharpagide	C₁₇H₂₆O₁₁	[M-H]^-	405.139 3	5.7	-2.4	0.472 017 347	Phenylpropanoids
164	3,4-Dihydroxyhydrocinnamic acid	C₉H₁₀O₄	[M-H]^-	181.050 8	5.13	0.8	0.548 886 902	Phenylpropanoids
165	Cistantubuloside C1	C₃₅H₄₆O₂₁	[M-H]^-	801.248 1	6.72	2.8	0.013 884 882	Phenylpropanoids
166	4-O-β-Glucopyranosyl-cis-coumaric acid	C₁₅H₁₈O₈	[M-H]^-	325.092 7	6.12	-0.7	0.911 876 564	Phenylpropanoids
167	Dihydroferulic acid	C₁₀H₁₂O₄	[M-H]^-	195.065 8	8.6	-2.3	0.020 265 259	Phenylpropanoids
168	Ferulic acid	C₁₀H₁₀O₄	[M-H]^-	193.051	16.32	1.7	0.400 994 353	Phenylpropanoids
169	Ethyl 3-(3,4-dihydroxyphenyl)acrylate	C₁₁H₁₂O₄	[M-H]^-	207.066 3	7.26	0.3	0.029 717 781	Phenylpropanoids
170	Neochlorogenic acid	C₁₆H₁₈O₉	[M-H]^-	353.087 8	6.08	-0.1	0.513 867 144	Phenylpropanoids
171	Cistanoside F	C₂₁H₂₈O₁₃	[M-H]^-	487.145	5.28	-1.6	0.070 381 801	Phenylpropanoids
172	Isochlorogenic acid A	C₂₅H₂₄O₁₂	[M-H]^-	515.119 8	9.82	0.5	0.333 363 53	Phenylpropanoids
173	Kankanose	C₂₇H₃₈O₁₈	[M-H]^-	649.198 6	4.71	0.1	0.006 940 804	Phenylpropanoids
174	Tangshenoside Ⅰ	C₂₉H₄₂O₁₈	[M-H]^-	677.232 6	7.86	4	0.577 202 44	Phenylpropanoids
175	Nomilin glucoside	C₃₄H₄₆O₁₅	[M-H]^-	693.276	11.15	0	0.627 140 342	Phenylpropanoids
176	Echinacoside	C₃₅H₄₆O₂₀	[M-H]^-	785.250 9	7.72	-0.1	0.258 817 703	Phenylpropanoids
177	Tubuloside A	C₃₇H₄₈O₂₁	[M-H]^-	827.262 7	9.05	1.4	0.511 030 677	Phenylpropanoids
178	Chlorogenic acid	C₁₆H₁₈O₉	[M+H] ^-	355.102 1	6.07	-0.6	0.373 974 476	Phenylpropanoids
179	Butylidenephthalide	C₁₂H₁₂O₂	[M+H]⁺	189.091	18.7	-0.5	0.152 153 509	Phenylpropanoids
180	Corylidin	C₂₀H₁₆O₇	[M-H]^-	369.096 8	12.87	-0.1	0.589 375 972	Phenylpropanoids
181	Coumarin	C₉H₆O₂	[M+H]⁺	147.043 9	10.62	-1	0.962 233 706	Phenylpropanoids
182	Formononetin-7-O-Glc-6″-O-malonate	C₂₅H₂₄O₁₂	[M-H]^-	517.133 8	12.44	-0.5	0.904 608 249	Phenylpropanoids
183	Psoralen	C₁₁H₆O₃	[M+H]⁺	187.039 0,	13.66	0.1	0.769 122 625	Coumarins
184	Pinoresinol diglucoside	C₃₂H₄₂O₁₆	M+HCOO-	727.245	7.53	0.6	0.426 857 99	Lignans
185	Hexadecanamide	C₁₆H₃₃NO	[M+H]⁺	256.263 3	26.87	-0.8	0.729 383 707	Amides
186	Oleamide	C₁₈H₃₅NO	[M+H]⁺	282.279 2	27.5	0.3	0.524 719 555	Amides
187	Stearamide	C₁₈H₃₇NO	[M+H]⁺	284.295 1	25.18	0.9	0.840 967 546	Amides
188	Feruloyltyramine	C₁₈H₁₉NO₄	[M-H]^-	314.138 5	11.98	-0.7	0.493 537 091	Amides
189	Citrusin Ⅲ	C₃₆H₅₃N₇O₉	[M+H]⁺	728.396 6	12.76	-1.6	0.547 924 722	Alkaloids
190	Pipecolate	C₆H₁₁NO₂	[M-H]^-	130.086 8	1.01	4.4	0.819 882 466	Alkaloids
191	Stachydrine	C₇H₁₃NO₂	[M+H]⁺	144.102 1	1	1.4	0.210 898 888	Alkaloids
192	1H-Indole-3-carboxaldehyde	C₉H₇NO	[M+H]⁺	146.06	5.04	0.4	0.788 472 134	Alkaloids
193	1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-hydroxy- ethenyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide	C₁₂H₁₅N₂O₅	[M+H]⁺	268.104 3	2.45	-4.1	0.967 668 817	Alkaloids
194	Codonopsine	C₁₄H₂₁NO₄	[M+H]⁺	268.154	4.03	0.1	0.967 668 817	Alkaloids
195	Palmitoylethanolamide	C₁₈H₃₇NO₂	[M+H]⁺	300.289 5	25.48	-0.7	0.900 316 22	Alkaloids
196	α-Linolenoylethanolamide	C₂₀H₃₅NO₂	[M+H]⁺	322.273 8	21.71	-0.7	0.972 763 349	Alkaloids
197	1,4-Anhydro-1-[ 5-carbamoyl-1-(4-nitrophenyl)- 1H-pyrazol-3-yl]pentitol	C₁₅H₁₆N₄O₇	[M-H]^-	365.105 6	1.13	-9.8	0.801 497 626	Alkaloids
198	Synephrine	C₉H₁₃NO₂	[M+H]⁺	168.101 6	1.54	-2	0.082 643 924	Alkaloids
199	5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3- carboxylic acid	C₁₀H₁₃NO₄	[M-H]^-	210.077 6	6.92	1.9	0.586 983 694	Alkaloids
200	Betaine	C₅H₁₁NO₂	[M+H]⁺	118.087 2	0.93	7.1	0.427 637 976	Alkaloids
201	Trigonelline	C₇H₇NO₂	[M-H]^-	138.055 2	0.97	1.7	0.583 310 325	Alkaloids
202	N-(benzylidene) methylamine	C₈H₉N	[M+H]⁺	120.081 6	3.43	6.5	0.885 747 864	Amines
203	3-Hydroxypropyl palmitate Glc-glucosamine	C₃₁H₆₁O₁₄N	[M+H]⁺	672.416 3	19.5	-0.2	0.679 209 053	Amines
204	2,2'-(Tetradecylimino)diethanol	C₁₈H₃₉NO₂	[M-H]^-	302.304 8	17.07	-1.9	0.251 742 154	Amines
205	Lauryldiethanolamine	C₁₆H₁₃N₅O₄	[M-H]^-	274.273 9	15.39	-0.5	0.146 082 422	Amines
206	Hesperitin	C₁₆H₁₄O₆	[M-H]^-	303.086	10.42	-1	0.458 197 7	Phenols
207	Catechol	C₆H₆O₂	[M-H]^-	109.030 5	5.54	9.2	0.196 752 914	Phenols
208	Pyrogallol	C₆H₆O₃	[M-H]^-	125.025	2.93	4.6	0.964 650 377	Phenols
209	Salicylic acid	C₇H₆O₃	[M-H]^-	137.024 8	5.66	2.9	0.001 327 028	Phenols
210	Coumaric acid	C₉H₈O₃	[M-H]^-	163.040 4	8.48	3.1	0.658 657 199	Phenols
211	Gallic acid	C₇H₆O₅	[M-H]^-	169.015 1	2.93	4.8	0.600 680 67	Phenols
212	Fructose	C₆H₁₂O₆	[M-H]^-	179.056	0.93	2.1	0.014 045 551	Carbohydrates
213	Sucrose	C₁₂H₂₂O₁₁	[M+NH₄]⁺	360.15	1.08	-0.3	0.140 826 023	Carbohydrates
214	Melezitose	C₁₈H₃₂O₁₆	[M-H]^-	527.158	0.89	-0.4	0.738 797 797	Carbohydrates
215	Isoleucine	C₆H₁₃NO₂	[M+H]⁺	132.102	2.26	4	0.095 074 537	Amino acids
216	Pantothenate	C₉H₁₇NO₅	[M+H]⁺	220.118	3.86	-1.3	0.503 469 07	Amino acids
217	Proline	C₅H₉NO₂	[M-H]^-	116.0717	0.98	9.4	0.353 104 182	Amino acids
218	Arginine	C₆H₁₄N₄O₂	[M-H]^-	175.118 9	0.89	-0.2	0.115 780 865	Amino acids
219	(S)-2-[(tert-Butoxycarbonyl)amino]-5-methoxy- 5-oxopentanoic acid	C₁₁H₁₉NO₆	[M-H]^-	262.128 3	1.02	-0.9	0.864 101 883	Amino acids
221	N-[(Dodecyloxy) carbonyl] valine	C₁₈H₃₅NO₄	[M+H]⁺	330.263 8	16.73	-0.1	0.260 940 661	Amino acids
222	Phenylalanine	C₉H₁₁NO₂	[M+H]⁺	164.072 3	3.41	3.6	0.855 272 645	Amino acids
223	Tyrosine	C₉H₁₁NO₃	[M-H]^-	180.067	2.23	2	0.996 878 993	Amino acids
224	Tryptophan	C₁₁H₁₂N₂O₂	[M-H]^-	203.082 8	5.02	1.2	0.807 044 865	Amino acids
225	N-Acetyl-L-phenylalanine	C₁₁H₁₃NO₃	[M-H]^-	206.082	8.32	1.3	0.266 300 695	Amino acids
226	Guanosine	C₁₀H₁₃N₅O₅	[M-H]^-	284.099	2.69	0.2	0.229 296 796	Nucleotides
227	Uridine	C₉H₁₂N₂O₆	[M-H]^-	243.062 5	2.11	0.8	0.509 658 483	Nucleotides
228	Menthyl salicylate	C₁₇H₂₄O₃	[M-H]^-	277.179 8	23.9	-0.2	0.923 646 32	Esters
229	Senkyunolide F	C₁₂H₁₄O₃	[M-H]^-	207.101 5	11.11	-0.3	0.383 971 144	Esters
230	Senkyunolide K	C₁₂H₁₆O₃	[M-H]^-	209.116 8	9.86	-2.1	0.322 799 674	Esters
231	Senkyunolide I	C₁₂H₁₆O₄	[M-H]^-	225.111 5	19.45	-2.9	0.680 484 318	Esters
232	Senkyunolide B	C₁₂H₁₂O₃	[M-H]^-	203.071 4	16.01	0.2	0.259 792 506	Esters
233	(E)-Ligustilide	C₁₂H₁₄O₂	[M+H]⁺	191.107	18.59	1.5	0.352 615 811	Esters
234	Senkyunolide D	C₁₂H₁₄O₄	[M-H]^-	221.082	15.47	0.5	0.401 760 134	Esters
235	Phosphatidylethanolamine	C₂₃H₄₆NO₇P	[M-H]^-	480.308 5	20.55	0.1	0.210 561 275	Esters
236	Di-n-butyl phthalate	C₁₆H₂₂O₄	[M-H]^-	279.159	23.41,	-0.4	6.954 59E-06	Esters
237	(E)-β-Farnesene	C₁₅H₂₄	[M+H]⁺	205.194 9	22.22	-0.9	0.095 843 292	Other categories
238	Hydroxymethylfurfural	C₆H₆O₃	[M+H]⁺	127.039 6	3.65	5.1	0.195 916 46	Other categories
239	Phthalic anhydride	C₈H₄O₃	[M+H]⁺	149.023 7	23.42	2.5	6.549 21E-07	Other categories
240	3-Methoxy-4-hydroxystyrene	C₉H₁₀O₂	[M+H]⁺	151.075	7.9	-0.8	0.609 326 278	Other categories
241	Senkyunolide A	C₁₂H₁₆O₂	[M+H]⁺	193.122	17.15	-0.3	0.067 823 511	Other categories
242	Atractylenolide Ⅵ	C₁₅H₂₂	[M+H]⁺	203.179 2	21.35	-1	0.690 528 944	Other categories
243	Senkyunolide J	C₁₂H₁₈O₄	[M+H]⁺	227.128	9.86	-0.9	0.782 042 616	Other categories
244	Astrapterocarpan	C₁₇H₁₆O₅	[M-H]^-	301.107 2	15.26	0.4	0.555 449 486	Other categories
245	3,6,9,12,15,18,21-Heptaoxapentatriacontan-1-ol	C₂₈H₅₈O₈	[M-H]^-	540.446 6	27.7	-0.8	0.634 627 555	Other categories
246	Methanol caprylate caproate valerate	C₂₀H₃₆O₇	[M+H]⁺	389.254 9	12.95	3.8	0.576 738 853	Other categories
247	Gingerglycolipid A	C₃₃H₅₆O₁₄	[M-H]^-	694.400 2	17.7	-1	0.272 901 678	Other categories
248	1-Eicosapentaenoyl-sn-glycerol-3-phosphocholine	C₂₈H₄₈NO₇P	[M-H]^-	542.321 5	18.99	-4.8	0.851 396 593	Other categories
249	Pentaethylene glycol tetradecyl ether	C₂₄H₅₀O₆	[M+NH₄]⁺	452.394 3	27.88	-0.7	0.179 052 968	Other categories
250	Hexaethylene glycol monododecyl ether	C₂₄H₅₀O₇	[M+NH₄]⁺	468.388 8	24.59	-1.5	0.025 895 825	Other categories
251	Calycosin-7-O-Glc-6″-O-acetate	C₂₄H₂₄O₁₁	[M-H]^-	489.138 9	11.34	-0.4	0.456 767 434	Other categories
252	Hexapolyethylene glycol monotetradecyl ether	C₂₆H₅₄O₇	[M+NH₄]⁺	496.420 9	27.79	0.2	0.382 021 212	Other categories
253	3,6,9,12,15,18,21-Heptaoxatritriacontan-1-ol	C₂₆H₅₄O₈	[M+NH₄]⁺	512.415 3	24.46	-0.8	0.002 610 917	Other categories
254	2,3-Dihydroxypropyl(9Z,12Z)-9,12-octadecadieno- ate-hexose	C₂₇H₄₈O₉	[M+NH₄]⁺	534.363 2	21.05	-0.8	0.287 177 325	Other categories
255	1-Arachidonoyl-sn-glycero-3-phosphocholine	C₂₈H₅₀NO₇P	[M+H]⁺	544.377 1	20.72	-5	0.507 860 811	Other categories
256	Dodecyloctaethyleneglycol monoether	C₂₈H₅₈O₉	[M+NH₄]⁺	556.44 11	24.35	-1.5	0.001 678 312	Other categories
257	Gingerglycolipid C	C₃₃H₆₀O₁₄	[M+H]⁺	698.431 5	20.27	-0.8	0.692 878 042	Other categories
258	1-[(2S,3R)-3-decoxy-1-[1-(1,3-dihydroxybutan- 2-yloxy)-2,2-dihydroxyethoxy]-6-[3,4,5-trihydr- oxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl] oxy-4-methoxypentane-1,2,3,5-tetrol	C₃₄H₆₈O₁₉	[M+H]⁺	781.441 1	26.67	-2.1	0.708 163 533	Other categories
259	22β-Acetoxyglycyrrhizin	C₄₄H₆₄O₁₈	[M+H]⁺	881.416 3	13.37	-0.3	0.619 314 079	Other categories
260	20-Hydroxyecdysone	C₂₇H₄₄O₇	[M+HCOO]^-	525.306 9	9.07	-1.6	0.555 653 838	Other categories
261	Angelicin	C₁₁H₆O₃	[M+H]⁺	187.038 8	13.95	-0.7	0.851 842 958	Coumarins
262	Sipeimine	C₂₇H₄₃NO₃	[M+H]⁺	430.332	9.65	0.2	0.648 147 373	Alkaloids
263	Ruscogenin	C₂₇H₄₂O₄	[M+H]⁺	431.316	17.68	-0.1	0.959 568 05	Other categories
264	Umbelliferone	C₉H₆O₃	[M+H]⁺	163.039 1	6.06	0.8	0.931 609 371	Coumarins
265	Atractylenolide Ⅲ	C₁₅H₂₀O₃	[M+H]⁺	249.148 3	17.01	-1.1	0.138 611 166	Sesquiterpenoids

No.	Compound	P value	Fc value
1	Ethyl 3-(3,4-dihydroxy phenyl)acrylate	0.029 717 781	1.36±0.46
2	Dihydroferulic acid	0.020 265 259	1.23±0.32
3	L-Malic acid	0.019 400 806	1.14±0.17
4	Kankanose	0.006 940 804	1.30±0.33
5	Salicylic acid	0.001 327 028	1.53±0.28
6	Zingibroside R1	0.003 768 491	1.57±0.29
7	D-Fructose	0.014 045 551	1.13±0.16
8	Dodecylheptaglycol	0.002 610 917	0.81±0.13
9	Lauryl hexaethoxylate	0.025 895 825	0.89±0.12
10	Dodecyloctaethyleneglycol ether	0.001 678 312	0.90±0.09
11	Citric acid	0.027 185 801	1.11±0.14
12	Cistantubuloside C1	0.013 884 882	1.27±0.34
13	Betaine	00.042 763 798	0.93±0.30

No.	Compound	P value	Fc value
1	Ethyl 3-(3,4-dihydroxy phenyl)acrylate	0.029 717 781	1.36±0.46
2	Dihydroferulic acid	0.020 265 259	1.23±0.32
3	L-Malic acid	0.019 400 806	1.14±0.17
4	Kankanose	0.006 940 804	1.30±0.33
5	Salicylic acid	0.001 327 028	1.53±0.28
6	Zingibroside R1	0.003 768 491	1.57±0.29
7	D-Fructose	0.014 045 551	1.13±0.16
8	Dodecylheptaglycol	0.002 610 917	0.81±0.13
9	Lauryl hexaethoxylate	0.025 895 825	0.89±0.12
10	Dodecyloctaethyleneglycol ether	0.001 678 312	0.90±0.09
11	Citric acid	0.027 185 801	1.11±0.14
12	Cistantubuloside C1	0.013 884 882	1.27±0.34
13	Betaine	00.042 763 798	0.93±0.30

基于UHPLC-Q-TOF-MS技术探究脾肾两助丸钴-60辐照灭菌前后化学差异

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王雅婷 ¹^,² , 曹林旭 ¹^,² , 许信学 ³ , 吕王伟 ³ , 秦雪梅 ¹^,² , 李震宇 ¹^,²^,^*

中国药学杂志 | 论著 2025,60(4): 394-406

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中国药学杂志 | 论著 2025, 60(4): 394-406

基于UHPLC-Q-TOF-MS技术探究脾肾两助丸钴-60辐照灭菌前后化学差异

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王雅婷¹^,², 曹林旭¹^,², 许信学³, 吕王伟³, 秦雪梅¹^,², 李震宇¹^,²^,^*

作者信息

¹ 山西大学中医药现代研究中心, 太原 030006

² 化学生物学与分子工程教育部重点实验室, 太原 030006

³ 山西华康药业股份有限公司, 山西运城 044200

王雅婷,女,硕士研究生研究方向:中药质量评价

通讯作者:

^*李震宇,男,博士,教授,博士生导师研究方向:中药质量控制及活性成分研究 Tel:(0351)7011202

Investigation of Chemical Differences between Pishenliangzhu Pills before and after Sterilization by Cobalt-60 Irradiation Based on UHPLC-Q-TOF-MS Technique

Yating WANG¹^,², Linxu CAO¹^,², Xinxue XU³, Wangwei LÜ³, Xuemei QIN¹^,², Zhenyu LI¹^,²^,^*

Affiliations

¹ Modern Research Center for Traditional Chinese Medicine, Shanxi University, Taiyuan 030006, China

² The Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Taiyuan 030006, China

³ Shanxi Huakang Pharmaceutical Co., Ltd., Taiyuan 030006, China

出版时间: 2025-02-22

文章导航

摘要

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目的辐照灭菌广泛应用于中药制剂领域,但辐照灭菌对中药化学组成是否产生影响需要深入研究,尤其是针对组方复杂的丸剂类中成药。方法本研究以处方30味药材的脾肾两助丸为例,首先采用超高效液相色谱-四极杆飞行时间质谱(UHPLC-Q-TOF-MS)高分辨质谱技术对脾肾两助丸化学成分进行解析,然后利用所得到的数据对脾肾两助丸成分进行多元统计分析,最后对比《中国药典》2020年版中15味药22个指标成分辐照前后的含量,同时分析其余质谱鉴定化合物的差异,全面探究辐照灭菌化学差异。结果共鉴定出260个化合物,包括45个黄酮类化合物,28个三萜类化合物,24个苯丙素类化合物以及糖苷类、有机酸类、脂类、氨基酸类、生物碱类等其他类化合物163个。主成分分析、聚类分析均表明脾肾两助丸在钴-60辐照[剂量(2.5±0.5)kGy]前后整体化学组成没有显著差异,所鉴定的成分中仅有13个成分发生变化,且变化率较小。结论钴-60辐照灭菌对脾肾两助丸整体化学组成影响不大。本研究以脾肾两助丸为例,证明了高分辨质谱在中药辐照灭菌所致化学差异研究中的应用前景,也为辐照灭菌技术在中成药生产中的应用提供了科学依据。

关键词

高分辨质谱 / 脾肾两助丸 / 钴-60辐照灭菌 / 化学差异

Abstract

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OBJECTIVE To investigate the effect of this tratitional Chinese medicine irradiation sterilization on the chemical composition, especially pills with complex herb composition. METHODS The chemical composition of Pishenliangzhu Pills was examined using high-resolution mass spectrometry. Then, the obtained data were used for the multivariate statistical analysis of the components of Pishenliangzhu Pills and finally, the contents of 22 index components of 15 medicines in the Chinese Pharmacopoeia 2020 were compared before and after irradiation, and the rest of the compounds were analyzed by mass spectrometry, so as to comprehensively investigate the differences in the chemistry of the irradiated sterilizers.RESULTS A total of 260 compounds were identified,including 45 flavonoids, 28 triterpenoids, 24 phenylpropanoid compounds, and 163 glycosides, organic acids, lipids, amino acids, and alkaloids.Principal component analysis and cluster analysis revealed that there were no significant changes in the chemical composition of Pishenliangzhu Pills after Cobalt-60 irradiation at a dose of(2.5±0.5)kGy, with only 13 components showing minor alterations.CONCLUSION This study demonstrates the potential of high-resolution mass spectrometry in investigating chemical differences induced by irradiation sterilization in traditional Chinese medicine using Pishenliangzhu Pills as an example, which providing scientific evidence for the utilization of irradiation sterilization technology in producing Chinese patent medicines.

Key words

high resolution mass spectrometry / Pishenliangzhu Pills / Cobalt-60 irradiation sterilization / chemical difference

引用本文

王雅婷, 曹林旭, 许信学, 吕王伟, 秦雪梅, 李震宇. 基于UHPLC-Q-TOF-MS技术探究脾肾两助丸钴-60辐照灭菌前后化学差异. 中国药学杂志, 2025 , 60 (4) : 394 -406 .

Yating WANG, Linxu CAO, Xinxue XU, Wangwei LÜ, Xuemei QIN, Zhenyu LI. Investigation of Chemical Differences between Pishenliangzhu Pills before and after Sterilization by Cobalt-60 Irradiation Based on UHPLC-Q-TOF-MS Technique[J]. Chinese Pharmaceutical Journal, 2025 , 60 (4) : 394 -406 .

正文

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脾肾两助丸由党参164 g、熟地黄340 g、酒萸肉180 g、麸炒山药180 g、炙黄芪180 g、酒白芍180 g、泽泻180 g、陈皮46 g、盐小茴香180 g、盐补骨脂46 g、茯苓90 g、枸杞子46 g等30味中药组成,主要功效有健脾益气、滋补肝肾。用于脾肾虚弱而致的肢体倦怠、气虚无力、不思饮食、胃脘痞闷、腰痛腰困、腿膝疲软及头晕耳鸣^[1]。

辐照灭菌主要是利用电离辐射(主要是指⁶⁰Coγ射线、加速器产生的电子束或X射线)与物质的相互作用所产生的物理、化学和生物效应。其原理是破坏微生物细胞中的DNA和RNA,使受损的DNA和RNA发生降解,失去合成蛋白质和遗传功能,从而达到杀灭细胞的作用^[2]。与传统的灭菌方法如高压灭菌、湿热灭菌、干热灭菌、微波灭菌^[3]相比,辐照灭菌不会升高被辐照药物的温度,是热敏性药物的最佳灭菌方法。而且由于辐照灭菌具有穿透力强、操作简便、速度快、常温常压等优势,目前广泛用于中药材及其制剂的灭菌^[4]。但当辐照剂量超过一定范围时,中药材及其制剂的有效成分会有损失,影响其药用质量^[5]。为指导和规范辐照技术在中药灭菌中的正确应用,保证中药药品质量,原国家食品药品监督管理总局在2015年组织制定了《中药辐照灭菌技术指导原则》^[6]。在中药及其制剂的领域中,辐照灭菌作为一种常见的灭菌方法,其对药物的影响一直是研究的重点。已有研究大多采用液相含测或指纹图谱方法分析辐照灭菌对中药化学组成的影响^[7-8]。但中药是典型的化学复杂体系,液相方法仅能针对有限的指标成分进行分析,无法全面评价辐照灭菌对中药化学组成的影响。液质联用技术作为一种先进的分析手段,结合了液相色谱的分离能力和质谱的高灵敏度鉴定特性,能够提供更丰富的成分信息。液质联用技术因其具有选择性强、灵敏度高、分离度高等优势,可实现复杂样品的快速分离和多组分的准确定性分析。近年来广泛用于中药的定性定量分析^[9]。因此,借助液质联用技术,可以更全面地研究辐照灭菌对中药及其制剂的影响。

本研究首先基于超高效液相色谱-四极杆飞行时间质谱(UHPLC-Q-TOF-MS)高分辨质谱技术对脾肾两助丸粉化学成分进行解析,然后对(2.5±0.5)kGy辐照剂量下脾肾两助丸粉化学成分灭菌前后进行比较,并结合多元统计分析,对脾肾两助丸辐照灭菌前后的差异化学成分进行全面分析。

1 材料

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1.1 仪器

Agilent 1260型高效液相色谱仪(包括四元泵、柱温箱、自动进样器、DAD检测器和OpenLAB工作站)、Agilent 1290型超高效液相色谱仪(美国Agilent公司);AB SCIEX LC-Q-TOF 5600+型质谱仪(美国AB SCIEX公司); CP214型万分之一电子天平(奥豪斯有限公司);UPT-Ⅱ-20T型超纯水器(四川优普超纯科技有限公司);KQ5200E型超声波清洗仪(昆山市超声仪器有限公司)。

1.2 试剂与样品

实验用脾肾两助丸原料粉(批号:Q202208001-Q202208006,Q202209001-Q202209004,华康药业);质谱级甲醇、质谱级乙腈、色谱级甲醇、色谱级乙腈(美国赛默飞世尔科技有限公司);质谱级甲酸、甲酸(天津市大茂化学试剂厂);娃哈哈纯净水,屈臣氏饮用水,其他试剂均为分析纯。对照品:党参炔苷(批号:111732-201908)、绿原酸(批号:110753-201716)、黄芪甲苷(批号:110781-202118)、芍药苷(批号:110735-202145),地黄苷D(批号:112063-202103),莫诺苷(批号:111998-202104)、马钱苷(批号:111640-201808)、松脂醇二葡萄糖苷(批号:111537-202107)、补骨脂素(批号:110739-201918)、异补骨脂素(批号:110738-202016),橙皮苷(批号:110721-202019),款冬酮(批号:111884-202105),β蜕皮甾酮(批号:111638-201907),松果菊苷(批号:111670-201907)、毛蕊花糖苷(批号:111530-201914),甘草苷(批号:111610-201908)、甘草酸(批号:110731-202021)、23-乙酰泽泻醇B(批号:111846-202006)、23-乙酰泽泻醇C(批号:112062-202102)、阿魏酸(批号:0773-9910)(纯度均>98%,中国食品药品检定研究院);新绿原酸(批号:PS000974)、隐绿原酸(批号:PS001110)、异绿原酸A(批号:PS012051)、芒柄花苷(批号:PS000671)、甘草素(批号:PS021113)(纯度均>98%,成都普思生物科技股份有限公司);芦丁(批号:HR17513B1)、异甘草苷(批号:HI5423S1)(宝鸡市辰光生物有限公司,纯度>98%);白术内酯Ⅱ(批号:wkq23031609)、白术内酯Ⅲ(批号:wkq23051202)(纯度均>98%,四川省维克奇生物科技有限公司);琥珀酸(批号:2939)、茯苓酸A(批号:7419)(上海诗丹德标准技术服务有限公司,纯度均>98%);异绿原酸B(批号:102776,江苏永健医药科技有限公司,纯度>98%)。

2 脾肾两助丸高效液相色谱图的建立

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2.1 供试品溶液制备

称取脾肾两助丸原料粉末适量,研细,取约1.00 g,精密称定,置圆底烧瓶中,精密加入体积分数60%甲醇20 mL,密塞,称定质量,80 ℃回流处理1 h,放冷,再称定质量,用体积分数60%甲醇补足减失的重量,摇匀,滤过,取续滤液,即得供试品溶液。

2.2 色谱条件

Waters Symmetry C₁₈色谱柱(4.6 mm×250 mm,5 μm);流动相为乙腈(A)-体积分数0.1%甲酸水(B)溶液;梯度洗脱条件:0~12 min,2%~10%A;12~15 min,10%~15%A;15~22 min,15%~20%A;22~24 min,20%A;24~29 min,20%~25%A;29~31min,25%A;31~36 min,25%~45%A;36~41 min,45%~60%A;41~53 min,60%~63%A;53~63 min,63%~90%A;流速1 mL·min^-1;柱温25 ℃;进样体积10 μL。DAD全波长扫描。

2.3 基于液质联用技术探究脾肾两助丸灭菌前后化学差异

2.3.1 供试品溶液制备

称取灭菌前后脾肾两助丸原料粉末约0.3 g,置于玻璃离心管中,加入6 mL体积分数60%甲醇,超声提取1 h,以3 500 r·min^-1离心10 min,静置后取上清液过0.22 μm微孔滤膜后,置于4 ℃冰箱中备用;取每个样品溶液8 μL合并,作为质控样本,用于检测仪器分析方法的稳定性。

2.3.2 色谱条件

样品的分离采用Waters Acquity UHPLC HSS T3色谱柱(2.1 mm×100 mm,1.8 μm),柱温设置为35 ℃;流动相由体积分数0.1%甲酸水溶液(A)-乙腈(B)组成,梯度洗脱:0~9 min,2%~25%B;9~17 min,25%~60%B;17~22 min,60%~65% B;22~27 min,65%~90% B;27~28 min,90%~2% B;28~32 min,2%B,进样体积为3 μL,流速为0.3 mL·min^-1。

2.3.3 质谱条件

电喷雾离子源(ESI),采用正负离子模式分别扫描,离子源参数:喷雾电压-4 500 V(负离子)、5 500 V(正离子),离子源温度 500 ℃,喷雾气(Gas 1)379.225 kPa,加热气(Gas 2)379.225 kPa,气帘气(CUR)206.85 kPa,去簇电压(DP)60 V,二级碰撞能量(CE)为40 eV,CEs 为20 eV。二级质谱采用数据非依赖采集(IDA)获得,选择响应值最高的10个质谱碎片进行二级质谱扫描,TOF MS 一级扫描范围为m/z 50~1 500,Production scan二级扫描范围为m/z 50~1 250。

2.4 自建数据库的建立与 SCIEX 中药数据库的使用

查阅相关文献[10 -34],对脾肾两助丸中药材的化合物信息予以整理,并构建起数据库,其中涵盖化合物的名称、分子式以及精确相对分子质量等方面的信息。运用SCIEX OS 2.0软件实施峰的提取以及峰的匹配分析处理操作。在质量偏差≤5以及同位素丰度比≤5的前提条件下,同文献中化合物的准分子离子峰以及碎片裂解规律展开比对分析,最终完成化合物结构的鉴定工作。

3 结果

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3.1 辐照灭菌前后脾肾两助丸液相图谱

首先通过高效液相图谱对辐照前后的样品进行比较。比较230、260、283、330 nm 4个波长下脾肾两助丸灭菌前后的出峰面积以及分离度,结果发现,在260和330 nm波长下的分离度及峰形较好,并且出峰数较多,因此选择260、330 nm作为检测波长(图1)。在辐照灭菌前后的液相图谱中,2个波长下各峰的位置、相对强度以及整体图谱形态与灭菌后的图谱基本一致,且选取15个峰作为特征峰计算10批样品灭菌前后的变化率见表1,15个特征峰灭菌前后峰面积变化率均不超过±10%,在可接受范围内。

3.2 脾肾两助丸的化学成分解析

采用UHPLC-Q-TOF-MS/MS高分辨质谱分别在正、负离子模式下采集脾肾两助丸样品质谱数据(图2)。通过质谱碎片解析结合标准品和文献报道数据对照,共鉴定出260个化合物(表2),包括45个黄酮类化合物,28个三萜类化合物,24个苯丙素类化合物,以及糖苷类、有机酸类、脂类、氨基酸类、生物碱类其他类等化合物163个。

3.2.1 黄酮类化合物鉴定

在脾肾两助丸中共鉴定出47个黄酮类化合物。其中包括24个黄酮醇类化合物、12个异黄酮类化合物、9个二氢黄酮类化合物、1个黄烷醇类化合物和1个查尔酮类化合物,这些黄酮类化合物来源于黄芪、杜仲、牛膝、白芍、陈皮、川贝母、补骨脂、锁阳、山药、地黄、款冬花等中药。黄酮类化合物在裂解过程中容易失去CO、H₂O、CO₂等中性分子,C环发生逆狄尔斯-阿尔德(RDA)裂解,其苷元容易发生糖苷键断裂^[10]。化合物13准分子离子峰为m/z 609.146 4[M-H]^-,失去糖中性碎片C₁₂H₂₀O₉后产生苷元碎片m/z 301.035 6[M-H-C₁₂H₂₀O₉]^-,苷元碎片发生RDA裂解,失去C₈H₆O₃产生碎片离子m/z 151.003 4[M-H-C₈H₆O₃]^-。此外,苷元碎片丢失1分子H₂O、CO产生碎片离子m/z 255.030 0[M-H-C₁₂H₂₀O₉-H₂O-CO]^-,该碎片离子经重排后H₂O丢失中性分子CO产生m/z 227.035 3的碎片离子^[11],与标准品的质谱数据一致,因此推断化合物13为芦丁。

3.2.2 三萜及其苷类化合物成分鉴定

在脾肾两助丸中共鉴定出41个萜类化合物,其中包含28个三萜类化合物,分别是20个四环三萜类化合物和8个五环三萜类化合物,这些三萜类化合物来源于牛膝、泽泻、甘草、茯苓、陈皮、和白芍等中药。三萜类化合物在裂解过程中容易发生糖苷键的断裂,α-和β-消除反应、酯键裂解。化合物76在正离子扫描模式下准分子离子峰为m/z 823.410 7[M+H]⁺, 进一步裂解得到碎片离子m/z 647.371 6[M+H-C₆H₈O₆]⁺、m/z 471.346 4[M+H-2C₆H₈O₆]⁺,失去H₂O得到碎片离子m/z 453.325 2[M+H-2C₆H₈O₆-H₂O]⁺^[13],与标准品的质谱数据一致,因此推断化合物76为甘草酸。

3.2.3 苯丙素类化合物成分鉴定

在脾肾两助丸中共鉴定出24个苯丙素类化合物,包括16个简单苯丙素类化合物和7个香豆素类化合物,以及1个木脂素类化合物。这些苯丙素类化合物来源于补骨脂、杜仲、党参、白术、山药、陈皮、川贝母、牵牛子、黄芪、枸杞子、牛膝、当归、川芎等中药。苯丙素类化合物容易失去CH₃、H₂O、CO₂和糖基等基团。如化合物164准分子离子峰为m/z 193.051 0[M-H]^-,失去CH₃得到碎片离子m/z 178.022 5[M-H-CH₃]^-,失去CO₂产生碎片离子m/z 149.059 7[M-H-CO₂]^-,相继丢失CH₃和CO₂产生碎片离子m/z 134.035 9[M-H-CH₃-CO₂]^-^[15],与标准品的质谱数据一致,因此推断化合物164为阿魏酸。

3.3 多元统计分析

3.3.1 主成分分析(principal component analysis,PCA)与聚类分析

将灭菌前后的20批脾肾两助丸原始质谱数据预处理后进行PCA,从图3可以看出,所有质量控制(quality control,QC)样本落在2SD范围内,说明仪器运行过程中稳定良好,灭菌前后样本没有明显区分。进一步进行聚类分析(图4),同一批样品灭菌前后基本聚为一类,说明灭菌前后10批脾肾两助丸样品只存在批次间的差异,而灭菌前后无明显差异。

3.3.2 化学成分差异分析

首先针对《中国药典》2020年版所规定的单味药的指标成分进行比较,在脾肾两助丸处方所含的30味中药里,15味中药具有明确的含量测定指标,即黄芪、陈皮、白芍、杜仲、川贝母、款冬花、肉苁蓉、甘草、泽泻、地黄、补骨脂、当归、牛膝、枸杞子、麦冬,涉及22个指标成分。灭菌后22个指标成分中仅有甜菜碱含量明显降低(P=0.042 763 798),变化率为(0.931 3±0.308 0),见图5。在质谱鉴定的其余243个成分中,有 12个化学成分存在显著差异。因此,在质谱鉴定的260个成分中,共有13个化学成分在灭菌后有明显变化,通过FC值(FC=灭菌后/灭菌前)表示各成分灭菌前后的变化率(表1)。13个化学成分中,10个成分的FC值在0.8~1.3之间。此外,这些成分的变化率与代谢组学分析的相对标准偏差(RSD)相当。

13个成分中,L-苹果酸,D-果糖,柠檬酸为初生代谢产物,在许多生物的代谢过程中都起着重要的作用。水杨酸是一种植物激素参与种子萌发、生长调节、开花诱导、产热,特别是生物或非生物胁迫条件下植物反应的调节,可能参与不同的信号转导过程^[35],与药材功效相关性不大。

二氢阿魏酸存在于枸杞子、款冬花、党参等多种植物中,具有抗氧化,清除自由基的活性^[36]。甜菜碱存在于枸杞子、牛膝、肉苁蓉和锁阳等植物中,是一种常用的营养补充剂,在渗透调节以及甲基代谢当中起着关键作用,具有抗氧化、保护肝脏、调节脂质代谢以及神经保护等多种生物活性^[37]。这两种成分在灭菌后虽然有显著变化,但广泛存在于多种药材中,并非药材的特征性成分,与脾肾两助丸功效相关性不大。

Ethyl 3-(3,4-dihydroxyphenyl)acrylate存在于杜仲和牵牛子中,具有抗炎作用^[38];姜状三七苷R1存在于牛膝中,具有抗肿瘤和抗血管生成活性,以及 HIV-1抑制作用^[39]。Dodecylheptaglycol,Lauryl hexaethoxylate,dodecyloctaethyleneglycol ether存在于半夏中,未见活性报道。在半夏鉴定的33个成分中,发生变化的成分有3个,发生变化的占比为9.0%。kankanose,cistantubuloside C1是肉苁蓉的特有成分,kankanose具有血管松弛活性^[40],cistantubuloside C1具有抗氧化活性^[41]。在肉苁蓉鉴定的12个化学成分中,其中发生变化的成分有2个,发生变化的占比为16%。根据本研究结果,辐照灭菌可能对肉苁蓉中kankanose、cistantubuloside C1有一定的影响,但是还需进一步的含量测定来确证。

综上,高分辨质谱代谢组学的结果提示,辐照灭菌后脾肾两助丸的整体化学成分并未产生明显变化。

4 结论

收起

辐照灭菌在中药及其制剂领域有广泛应用,是中药制药领域中常见的灭菌方法。尽管已有研究采用液相含测或指纹图谱等方法分析辐照灭菌对中药化学组成的影响,但难以全面反映辐照灭菌前后中药化学复杂物质组成的变化。UHPLC-Q-TOF-MS作为一种现代分析技术,因其高灵敏度、高分辨率和高选择性而被广泛用于中草药中非靶标化合物和痕量代谢物的鉴定及分析,可实现复杂样品的快速分离和多组分的准确定性分析。本研究借助UHPLC-Q-TOF-MS技术全面探究了脾肾两助丸在钴-60辐照灭菌前后的化学差异。通过高分辨质谱共鉴定出260个化合物,包括黄酮类、三萜类、苯丙素类等多种类型。多元统计分析提示脾肾两助丸的大部分成分在钴-60辐照灭菌前后并未见明显变化。进一步与对鉴定的化学成分进行比较,仅有13个成分在灭菌前后呈现出差异,说明钴-60辐照灭菌对脾肾两助丸整体化学组成影响不大。本研究以脾肾两助丸为例,证明了高分辨质谱在中药辐照灭菌化学研究中的应用前景,也为辐照灭菌技术在中成药生产中的应用提供了科学依据。

基金

收起

国家中医药管理局青年岐黄学者培养项目资助(2022-256)

参考文献

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文献

收起

参考文献引证文献

排序方式：

[1]

Ministry of Health drug standard. Chinese patent medicine preparations(Volume Ⅷ) WS3-B-1654-93[S]. 2016.

[2]

YAN

, CHAI

X Y

, ZHAO

D Q

, et al. Comparative study on analgesic, anti-inflammatory and antibacterial activities of Viola yedoensis before and after irradiation[J]. Yunnan J Tradit Chin Med Mater Med(云南中医中药杂志), 2023, 44(9):78-82.

[3]

WEN

, ZHENG

, LIU QI

, et al. Evaluation of the influence of different sterilization methods of Panax notoginseng on quality based on AHP-TOPSIS method[J]. Chin Tradit Herb Drugs(中草药), 2023, 54(15):4849-4855.

[4]

J T

, BAI

J Q

, LI

, et al. Effects of electron beam irradiation sterilization on the active ingredients and microbial load of Bitter Almond and Platycodon Grandiflorum[J]. Drug Eval(药物评价), 2023, 20(8):942-948.

[5]

ZHEN

, LUO

Y M

, ZHANG

. Research progress on the biological activity of Paris Polyphylla and the influence of 60Co-γ irradiation sterilization on the medicinal components of traditional chinese medicinal materials and preparations[J]. Mod Horticul(现代园艺), 2024, 47(3):45-48.

[6]

State

Food

and Drug

Administration

. Notice of the State Food and Drug Administration on issuing the technical guidelines for Irradiation Sterilization of traditional Chinese medicine(No.86 in 2015)[EB/OL]. (2015-11-09) [2023-03-08]. http://www.nmpa.gov.cn/xxgk/ggtg/ypggtg/ypqtggtg/20151109120001767.html. http://www.nmpa.gov.cn/xxgk/ggtg/ypggtg/ypqtggtg/20151109120001767.html

[7]

SHI

C J

, LI

, WANG

, et al. Determination of luteolin glycoside in Liyan Gargle by HPLC and the influence of 60Co-γ irradiation on its content[J]. J Southwest Minzu Univ Nat Sci Ed(西南民族大学学报自然科学版), 2024, 50(2):167-170.

[8]

, GONG

, WANG

Z J

, et al. Study on the effect of ⁶⁰Co-γ ray irradiation sterilization on the physicochemical properties and sterilization effect of soybean isoflavone capsules[J]. Chin J Disinfect(中国消毒学杂志), 2024, 41(3):165-167,171.

[9]

WANG

, YU

, ZHAN

, et al. Application progress of liquid chromatography-mass spectrometry technology in traditional Chinese medicine research[J]. Chin Arch Tradit Chin Med(中华中医药学刊), 2022, 40(2):68-71.

[10]

Y B

, WANG

C L

, WANG

F X

, et al. Rapid Analysis of Chemical Constituents in Photinia Serratifolia Leaves by UPLC-Q-TOF-MS[J]. Chin Tradit Herb Drugs(中草药), 2022, 53(20):6401-6411.

[11]

LUO

X M

, SU

M F

, CHANG

X Y

, et al. Qualitative and quantitative analysis of main chemical constituents of Eucommia Ulmoides based on LC-MS combination[J]. Mod Chin Med(中国现代中药), 2019, 21(8):1029-1040.

[12]

Y Q

, WANG

, LIU

, et al. Rapid analysis of chemical constituents of Eucommia Granule based on UPLC-LTQ-Orbitrap-MS technology[J]. J Instrum Anal(分析测试学报), 2019, 38(7):817-822.

[13]

JIANG

Q Y

, LIU

C C

, CHEN

H L

, et al. Qualitative and quantitative analysis of chemical constituents of Liujunzi Decoction based on UPLC-Q-TOF-MS/MS and UPLC[J]. Chin J Exp Tradit Med Form(中国实验方剂学杂志), 2024, 30(6):169-178.

[14]

YANG

, YANG

, HU

Y M

, et al. Chemical constituent analysis of Guizhi Fuling Capsule based on UPLC-ESI-Q-TOF-MS/MS technology[J]. China J Chin Mater Med(中国中药杂志), 2020, 45(4):861-877.

[15]

LIU

. Comparative study on chemical constituents and contents of different medicinal parts of eucommia ulmoides and its application in Chinese patent medicine[D]. Nanjing: Nanjing University of Chinese Medicine, 2023.

[16]

ZHANG

S X

, WANG

Y H

, LONG

H P

, et al. Chemical constituent study of curcuma aromatica aqueous extract based on UPLC-Q-TOF-MS method[J]. Cent South Pharm(中南药学), 2021, 19(05):820-826.

[17]

. Difference analysis of chemical constituents between fritillaria Cirrhosa and Fritillaria Thunbergii based on UPLC-Q-TOF-MS/MS technology and metabolomics research[D]. Xining: Qinghai Normal University, 2022.

[18]

CUI

M N

, ZHONG

L Y

, LAN

Z L

, et al. Effect of multi-material and multi-process processing on the chemical constituents of Pinellia Ternata based on UPLC-Q-TOF-MS/MS analysis[J]. Chin Tradit Herb Drugs(中草药), 2021, 52(24):7428-7437.

[19]

WANG

X T

, HU

, REN

, et al. Chemical constituent analysis of porana racemosa based on UPLC-Q-exactive focus-MS/MS technology[J]. Cent South Pharm(中南药学), 2022, 20(1):52-59.

[20]

CHEN

J H

, CHEN

, YE

Y J

, et al. Analysis and identification of in vitro and blood components of Liangui Ningxin Decoction based on UPLC-Q-TOF/MS[J]. Liaoning J Tradit Chin Med(辽宁中医杂志), 2024, 51(6):138-143, 226.

[21]

CAO

Z Y

, LIU

J T

, HAN

Y Q

, et al. Study on quality markers of Cistanche Deserticola based on HPLC-Q-TOF-MS/MS and network pharmacology[J]. China J Chin Mater Med(中国中药杂志), 2022, 47(7):1790-1801.

[22]

ZHANG

Q Y

, DONG

W M

, WANG

X H

, et al. Analysis of chemical composition changes before and after compatibility of Gancao Ganjiang Decoction by UPLC-LTQ-Orbitrap-MS method[J]. Chin Tradit Pat Med(中成药), 2023, 45(1):311-316.

[23]

WANG

L N

, ZHANG Y WEN

X P

, et al. Determination of two alkaloid components in Quisqualis Indica by UHILIC-MS/MS and NIRS[J]. Chin J Pharm Anal(药物分析杂志), 2023, 43(6):999-1011.

[24]

XIANG

, ZHAO

W Y

, WANG

, et al. Investigation on the effects of different processing methods on the chemical constituents of Alisma Orientale based on UHPLC-MS/MS[J]. Lishizhen Med Mater Med Res(时珍国医国药), 2022, 33(9):2154-2157.

[25]

LIU

, DAI

Y Y

, ZHAO

S T

, et al. Analysis of chemical constituents and blood components of Guifu Dihuang Pills based on UHPLC-Q-Exactive Orbitrap-MS technology[J]. Cent South Pharm(中南药学), 2023, 21(8):2069-2075.

[26]

W D

, WANG

S Y

, XU

A C

, et al. Characterization and identification of chemical constituents of Psoralea Corylifolia based on UHPLC-Q-TOF-MS technology[J]. China J Chin Mater Med(中国中药杂志), 2023, 48(11):2989-2999.

[27]

, WU

. Rapid analysis of triterpenoid saponins in Achyranthes Bidentata by UPLC-Q-TOF/MS-E combined with UNIFI screening platform[J]. Nat Prod Res Dev(天然产物研究与开发), 2019, 31(6):1054-1061, 1090.

[28]

FAN

X Q

, FU

, HU

J H

, et al. Rapid analysis of chemical constituents of Liuwei Dihuang Glycoside Tablets by UPLC-Q-TOF-MS/MS[J]. Chin Tradit Herb Drugs(中草药), 2021, 52(21):6473-6484.

[29]

CHENG

, CHANG

H S

, WANG

, et al. Identification of chemical constituents in the effective parts of Cynomorium Songaricum by ultra-high pressure liquid chromatography/linear ion trap-electrostatic field orbital trap high-resolution mass spectrometry[J]. World Chin Med(世界中医药), 2019, 14(2):306-310.

[30]

JIA

J R

, PENG

, LI

, et al. Rapid analysis of chemical constituent groups of Lycium Barbarum by direct injection-multi-stage mass spectrometry full scan method[J]. J Chin Mass Spectrom Soc(质谱学报), 2022, 43(3):300-311.

[31]

X Y

, ZHANG

A R

, YANG

D Y

, et al. Analysis of chemical constituents and their differences in Atractylodes Macrocephala and its different processed products based on UPLC-Q-TOF-MS[J]. Lishizhen Med Mater Med Res(时珍国医国药), 2023, 34(10):2395-2403.

[32]

, WANG

, MA

J W

, et al. Investigation on the medicinal and nutritional value of chemical constituents in Iron Stick Yam Peel based on UPLC-Q/TOF-MS/MS and bioinformatics[J]. Sci Technol Food Ind(食品工业科技), 2023, 44(2):1-9.

[33]

AVULA

, WANG

Y H

, WANG

, et al. Characterization of steroidal saponins from Dioscorea villosa and D.cayenensis using ultrahigh performance liquid chromatography/electrospray ionization quadrupole time-of-flight mass spectrometry[J]. Planta Med, 2014, 80(4):321-329.

[34]

, LIU

, LI

, et al. Identification of quality markers of Paeonia lactiflora for treating primary dysmenorrhea based on UPLC-Q-TOF-MS and network pharmacology[J]. Global Tradit Chin Med(环球中医药), 2023, 16(8):1516-1525.

[35]

JANDA

, SZALAI

, PÁL

. Salicylic acid signalling in plants[J]. Int J Mol Sci, 2020, 21(7):2655. DOI:10.3390/ijms21072655.

[36]

BECK

J J

, KIM

J H

, CAMPBELL

B C

, et al. Fungicidal activities of dihydroferulic acid alkyl ester analogues[J]. J Nat Prod, 2007, 70(5):779-782.

[37]

CHEN

, ZHANG

, SHE

, et al. Research progress on biological activity and application of betaine[J]. China Food Addit(中国食品添加剂), 2024, 35(6):242-252.

[38]

GAO

Z L

, ZHANG

L Y

, LI

M Q

, et al. Study on extraction of caffeic acid and ethyl caffeate from Pharbitis Nil[J]. J Anhui Agric Sci(安徽农业科学), 2009, 37(7):3049-3050.

[39]

SAYED

S M A

, ALSEEKH

, SIEMS

, et al. Identification of a hydroxygallic acid derivative, zingibroside R1 and a sterol lipid as potential active ingredients of cuscuta chinensis extract that has neuroprotective and antioxidant effects in aged caenorhabditis elegans[J]. Nutrients, 2022, 14(19):4199. DOI:10.3390/nu14194199.

[40]

YOSHIKAWA

, MATSUDA

, MORIKAWA

, et al. Phenylethanoid oligoglycosides and acylated oligosugars with vasorelaxant activity from Cistanche Tubulosa[J]. Bioorg Med Chem, 2006, 14(22):7468-7475.

[41]

W A

, YANG

D Y

, WU

J Y

, et al. Research progress on main chemical constituents and biological activities of Cistanche Deserticola[J/OL]. Chin Arch Tradit Chin Med(中华中医药学刊), 2024, 42(10):163-170.

2025年第60卷第4期

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接收时间：2024-09-05
首发时间：2025-11-07
出版时间：2025-02-22

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收稿日期：2024-09-05

基金

国家中医药管理局青年岐黄学者培养项目资助(2022-256)

作者信息

¹ 山西大学中医药现代研究中心, 太原 030006

² 化学生物学与分子工程教育部重点实验室, 太原 030006

³ 山西华康药业股份有限公司, 山西运城 044200

通讯作者:

^*李震宇,男,博士,教授,博士生导师研究方向:中药质量控制及活性成分研究 Tel:(0351)7011202

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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TxT

Wavelength /nm	Peak No.	$\stackrel{-}{x}$±s	Rate of change/%
260	1	180.96	±13.31	177.88	±13.35	-1.66
	2	557.35	±14.33	507.71	±12.93	-9.63
	10	94.01	±22.90	91.84	±23.14	-2.50
	11	99.36	±21.78	97.98	±22.73	-1.62
	12	104.31	±5.09	97.73	±17.7	-6.40
	13	127.99	±10.64	117.25	±8.09	-8.11
	14	124.2	±5.90	112.02	±10.36	-9.93
	15	360.08	±44.01	324.02	±39.58	-9.88
330	3	482.99	±23.55	458.07	±33.87	-5.22
	4	480.84	±53.92	485.17	±47.73	1.22
	5	124.72	±18.36	122.81	±19.28	-1.58
	6	277.28	±21.56	267.46	±25.14	-3.52
	7	259.29	±27.26	250.86	±35.88	-2.88
	8	114.89	±8.67	116.60	±7.91	1.90%
	9	153.55	±16.86	150.32	±15.85	-1.70

Wavelength
/nm

Peak
No.

$\stackrel{-}{x}$

±s

Rate of
change/%

Before sterilization

After sterilization

260

180.96

±13.31

177.88

±13.35

-1.66

557.35

±14.33

507.71

±12.93

-9.63

94.01

±22.90

91.84

±23.14

-2.50

99.36

±21.78

97.98

±22.73

-1.62

104.31

±5.09

97.73

±17.7

-6.40

127.99

±10.64

117.25

±8.09

-8.11

124.2

±5.90

112.02

±10.36

-9.93

360.08

±44.01

324.02

±39.58

-9.88

330

482.99

±23.55

458.07

±33.87

-5.22

480.84

±53.92

485.17

±47.73

1.22

124.72

±18.36

122.81

±19.28

-1.58

277.28

±21.56

267.46

±25.14

-3.52

259.29

±27.26

250.86

±35.88

-2.88

114.89

±8.67

116.60

±7.91

1.90%

153.55

±16.86

150.32

±15.85

-1.70

No.	Identification	Molecular formula	[M+H]⁺ /[M-H]^-	m/z	t_R /min	Error /×10^-6	P	Type
1	Formononetin	C₁₆H₁₂O₄	[M-H]^-	269.080 7	14.92	-0.6	0.467 085 89	Flavonoids
2	Naringenin	C₁₅H₁₂O₅	[M-H]^-	271.061 1	13.64	-0.5	0.184 778 644	Flavonoids
3	Astragalin	C₂₁H₂₀O₁₁	[M-H]^-	447.091 9	10.18	-3.2	0.351 439 875	Flavonoids
4	Kaempferol	C₁₅H₁₀O₆	[M-H]^-	285.040 4	13.91	-0.3	0.804 814 613	Flavonoids
5	Isoafrormosin	C₁₇H₁₄O₅	[M-H]^-	297.077 1	16.91	0	0.095 099 176	Flavonoids
6	Chrysoeriol	C₁₆H₁₂O₆	[M-H]^-	299.055 7	12.36	-1.3	0.440 965 197	Flavonoids
7	Quercetin	C₁₅H₁₀O₇	[M-H]^-	301.034 6	12.61	-2.4	0.425 528 475	Flavonoids
8	Isoorientin	C₂₁H₂₀O₁₁	[M-H]^-	447.091 9	8.04	-3.0	0.058 288 041	Flavonoids
9	Isoquercetin	C₂₁H₂₀O₁₂	[M-H]^-	463.087 8	9.32	-0.9	0.164 714 461	Flavonoids
11	Poncirin	C₂₈H₃₄O₁₄	[M+H]⁺	593.177	12.21	-0.9	0.562 968 004	Flavonoids
12	Ellagic acid	C₁₄H₆O₈	[M-H]^-	300.9987	9.16	-0.9	0.372 350 78	Flavonoids
13	Eriocitrin	C₂₇H₃₂O₁₅	[M+H]⁺	597.181	8.76	-0.7	0.945 768 76	Flavonoids
15	Rutin	C₂₇H₃₀O₁₆	[M-H]^-	609.146 4	8.93	0.5	0.214 185 793	Flavonoids
16	Neohesperidin	C₂₈H₃₄O₁₅	[M-H]^-	609.182	10.4	1.3	0.207 985 08	Flavonoids
17	Isomucronulatol-O-Glc-ACE	C₂₅H₃₀O₁₁	[M-H]^-	507.186 6	13.87	0.9	0.935 507 099	Flavonoids
18	Daidzein	C₁₅H₁₀O₄	[M+H]⁺	255.065	12.04	-0.8	0.874 763 114	Flavonoids
19	Calycosin	C₁₆H₁₂O₅	[M-H]^-	285.075 7	12.57	-0.2	0.247 104 611	Flavonoids
20	Catechin	C₁₅H₁₄O₆	[M+H]⁺	291.086	6.2	-0.7	0.268 000 216	Flavonoids
21	Isomucronulatol isomer	C₁₇H₁₈O₅	[M-H]^-	303.122 6	15.43	-0.4	0.357 458 137	Flavonoids
22	Epigallocatechin	C₁₅H₁₄O₇	[M+H]⁺	307.081	2.11	6.1	0.479 126 244	Flavonoids
23	5-Hydroxy-6,7,8,3',4'-pentamethoxyflavanone	C₂₀H₂₀O₈	[M-H]^-	389.122 6	18.12	-1.3	0.559 916 017	Flavonoids
24	Nobiletin	C₂₁H₂₂O₈	[M+H]⁺	403.138 8	16.21	0.1	0.995 957 756	Flavonoids
25	Ononin	C₂₂H₂₂O₉	[M-H]^-	431.133 6	11.41	-0.1	0.417 510 214	Flavonoids
26	3,5,6,7,8,3',4'-Heptemthoxyflavone	C₂₂H₂₄O₉	[M+H]⁺	433.148 8	16.81	-1.3	0.468 842 223	Flavonoids
27	Baicalin	C₂₁H₁₈O₁₁	[M+H]⁺	447.092	11.42	-1.1	0.663 990 813	Flavonoids
28	3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo- 4H-chromen-7-yl hexopyranoside	C₂₃H₂₂O₁₀	[M-H]^-	459.128	10.77	-1.4	0.336 421 354	Flavonoids
29	Quercetin-4'-O-β-D-glucoside	C₂₁H₂₀O₁₂	[M+H]⁺	465.102 3	9.32	-1.0	0.656 487 033	Flavonoids
30	Apiin	C₂₆H₂₈O₁₄	[M+H]⁺	565.155	7.92	-0.3	0.972 380 612	Flavonoids
31	Procyanidin B2	C₃₀H₂₆O₁₂	[M+H]⁺	579.15	5.47	0.4	0.071 805 51	Flavonoids
32	Phlorizin	C₂₁H₂₄O₁₀	[M-H]^-	435.128 7	11.03	-2.3	0.390 464 224	Flavonoids
33	Odoratin	C₁₇H₁₄O₆	[M-H]^-	315.085 9	12.82	-1.4	0.631 368 417	Flavonoids
34	Sarothamnoside	C₃₇H₄₆O₂₃	[M-H]^-	859.249 5	11.86	-0.9	0.772 638 25	Flavonoids
35	Hesperetin-7-O-β-D-glucoside	C₂₂H₂₄O₁₁	[M-H]^-	465.139 6	10.4	1.0	0.562 231 248	Flavonoids
36	Pratensein	C₁₆H₁₂O₆	[M-H]^-	301.070 5	10.57	-0.5	0.578 970 013	Flavonoids
37	Formononetin-7-O-Glc-6″-O-acetate isomer	C₂₄H₂₄O₁₀	[M-H]^-	471.130 6	12.46	-2.6	0.463 365 663	Flavonoids
38	Apigenin	C₁₅H₁₀O₅	[M-H]^-	271.059 9	13.71	-0.7	0.848 328 25	Flavonoids
39	Isosinensetin	C₂₀H₂₀O₇	[M-H]^-	373.128 1	15.31	-0.2	0.716 120 562	Flavonoids
40	Kaempferol-7-O-β-D-glucopyranoside	C₂₁H₂₀O₁₁	[M-H]^-	449.107 7	10.17	-0.4	0.962 508 996	Flavonoids
41	Narirutin	C₂₇H₃₂O₁₄	[M+H]⁺	581.186 1	9.8	-0.7	0.821 204 967	Flavonoids
42	Vicenin-2	C₂₇H₃₀O₁₅	[M-H]^-	595.165 7	7.14	0.0	0.441 206 69	Flavonoids
43	Hesperidin	C₂₈H₃₄O₁₅	[M+H]⁺	611.197 3	10.39	0.4	0.927 021 012	Flavonoids
44	Nobiletin	C₂₁H₂₂O₈	[M+H]⁺	403.138 9	16.20	0.5	0.995 957 756	Flavonoids
45	Tangeretin	C₂₀H₂₀O₇	[M+H]⁺	373.128 1	17.16	-0.2	0.747 816 228	Flavonoids
46	Liquiritin	C₂₁H₂₂O₉	[M-H]^-	417.119 3	9.09	0.4	0.498 306 726	Flavonoids
47	Phloretin-3',5'-di-C-glucoside	C₂₇H₃₄O₁₅	[M-H]^-	597.182	9.21	-0.8	0.255 588 922	Flavonoids
48	Limocitrin-3-O-HMG-β-glucoside	C₂₉H₃₂O₁₇	[M-H]^-	651.157	10.78	0.6	0.328 592 322	Gycosides
49	2-O-β-D-Glucopyranosyl-L-ascorbic acid	C₁₂H₁₈O₁₁	[M-H]^-	337.077 3	1.47	-1.1	0.834 530 887	Gycosides
50	8-Debenzoylpaeoniflorin	C₁₆H₂₄O₁₀	[M-H]^-	394.171	5.29	-0.9	0.085 900 884	Gycosides
51	Protocatechuic acid-4-glucoside	C₁₃H₁₆O₉	[M-H]^-	315.072 5	3.89	1.0	0.459 093 157	Gycosides
52	1-Galloylglucose	C₁₃H₁₆O₁₀	[M-H]^-	331.067 4	2.51	1	0.490 483 666	Gycosides
53	Glucosyringic acid	C₁₅H₂₀O₁₀	[M-H]^-	359.098	4.6	-2.6	0.196 475 911	Gycosides
54	Benzyl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside	C₁₈H₂₆O₁₀	[M-H]^-	401.145 1	6.69	-0.6	0.297 971 687	Gycosides
55	Aromadendrin-7-O-glucoside	C₂₁H₂₂O₁₁	[M-H]^-	449.109	7.42	-1.0	0.354 937 315	Gycosides
56	Trihydroxyl-dimethoxyisoflavan-Glc	C₂₂H₂₆O₁₀	[M-H]^-	449.145 8	7.9	1.1	0.456 311 318	Gycosides
57	Isomucronulatol-acetyl-Glc	C₂₆H₃₂O₁₃	[M-H]^-	551.175 9	12.99	-2.0	0.849 275 542	Gycosides
58	7,4-dihydroxy-5,6,8,3-tetr amethoxyflavonol-3-O- HMG-β-glucoside	C₃₁H₃₆O₁₈	[M+H]⁺	695.183	12.7	5.1	0.836 104 913	Gycosides
59	Narirutin 4'-glucoside	C₃₃H₄₂O₁₉	[M-H]^-	741.224 9	7.46	0.2	0.285 367 11	Gycosides
60	Glycerol diphenolic ether 4″-O-β-D-glucopyranosider	C₃₇H₄₆O₁₆	[M-H]^-	745.269 5	11.3	-2.5	0.628 376 8	Gycosides
61	Limocitrin-3-O-(5-α-glucsyl-HMG)-β-glucoside	C₃₅H₄₂O₂₂	[M+H]⁺	813.209	9.91	0.8	0.288 697 862	Gycosides
62	Monohydroxypentamethoxyflavonol-3-O-(5-α-glucosyl- HMG)-β-glucoside	C₃₈H₄₈O₂₃	[M+H]⁺	871.251	11.69	-0.4	0.260 970 324	Gycosides
63	Astraisoflavan-malonyl-Glc	C₂₆H₃₀O₁₃	[M-H]^-	551.175 8	12.99	-0.1	0.121 390 767	Gycosides
64	Trihydroxy-dimethoxyisoflavan-Glc-Glc	C₂₉H₃₈O₁₆	[M+NH₄]⁺	660.248 7	7.22	-1.7	0.332 092 548	Gycosides
65	Limocitrin-3-O-HMG-β-glucoside	C₂₉H₃₂O₁₇	[M+H]⁺	653.170 7	10.78	-0.7	0.431 929 702	Gycosides
66	Calycosin-7-O-Glc	C₂₂H₂₂O₁₀	[M-H]^-	447.127 9	8.83	-1.4	0.674 106 67	Gycosides
67	Astrapterocarpan-3-O-Glc	C₂₃H₂₆O₁₀	[M-H]^-	463.159 6	12.02	-0.7	0.282 668 264	Gycosides
68	Isomucronulatol-7-O-Glc	C₂₃H₂₈O₁₀	[M-H]^-	465.175 1	12.26	-1.0	0.782 969 372	Gycosides
69	Apigenin-malonyl-Glc	C₂₄H₂₂O₁₃	[M-H]^-	519.112 8	11.13	-1.0	0.917 109 026	Gycosides
70	Natsudaidain-3-O-(5-α-glucosyl-HMG)-β-glucoside	C₃₉H₅₀O₂₃	[M+H]⁺	887.281 7	12.35	0.1	0.706 611 836	Gycosides
71	Naringenin-malonyl-Glc	C₂₄H₂₄O₁₃	[M-H]^-	521.129 4	11.62	0.9	0.737 729 78	Gycosides
72	Astrapterocarpan-O-malonyl-Glc	C₂₆H₂₈O₁₃	[M-H]^-	549.159 4	12.78	-1.5	0.683 624 176	Gycosides
73	Monohydroxy pentamethoxyflavonol-3-O-HMG-β- glucoside	C₃₂H₃₈O₁₈	[M+H]⁺	711.212 7	12.46	-0.5	0.776 085 998	Gycosides
74	Acteoside	C₂₉H₃₆O₁₅	[M-H]^-	623.198 1	9.27	-0.6	0.312 847 577	Gycosides
75	Licoricesaponin B2	C₄₂H₆₄O₁₅	[M+H]⁺	809.432	15.12	0.6	0.522 916 084	Triterpenoids saponins
76	Licoricesaponin G2	C₄₂H₆₂O₁₇	[M+H]⁺	839.405 8	14.15	-0.2	0.814 763 576	Triterpenoids saponins
77	24-Hydroxy-licorice-saponin A3	C₄₈H₇₂O₂₂	[M+H]⁺	1 001.459	12.35	-0.4	0.443 130 119	Triterpenoids saponins
78	Glycyrrhizic acid	C₄₂H₆₂O₁₆	[M+H]⁺	823.410 7	14.7	-0.4	0.680 330 305	Triterpenoids saponins
79	Achyranthoside E	C₄₆H₇₀O₁₉	[M-H]^-	925.446 5	14.77	2.8	0.275 023 552	Triterpenoids saponins
80	Achyranthoside D	C₅₃H₈₂O₂₅	[M-H]^-	1 117.506 2	13.81	-1.0	0.725 851 971	Triterpenoids saponins
81	Achyranthoside B	C₄₇H₇₀O₂₀	[M-H]^-	953.44	14.4	1.3	0.226 444 226	Triterpenoids saponins
82	Achyranthoside G	C₄₇H₇₂O₂₀	[M-H]^-	955.455 1	14.55	0.7	0.713 359 44	Triterpenoids saponins
83	Zingibroside R1	C₄₂H₆₆O₁₄	[M-H]^-	793.438 3	14.61	0.4	0.003 768 491	Triterpenoids saponins
84	28-Deglucosyl-achyranthoside C	C₄₁H₆₂O₁₅	[M-H]^-	793.401 6	17.89	0.1	0.500 790 838	Triterpenoids saponins
85	Achyranthoside Ⅳ	C₄₁H₆₀O₁₅	[M-H]^-	791.386 5	17.98	0.7	0.482 002 786	Triterpenoids saponins
86	28-Deglucosyl-achyranthoside E	C₄₀H₆₀O₁₄	[M-H]^-	763.390 6	18.48	-0.5	0.471 055 438	Triterpenoids saponins
87	28-Desglucosylchikusetsusaponin IVa	C₃₆H₅₆O₉	[M-H]^-	631.384 7	18.23	-0.7	0.364 016 974	Triterpenoids saponins
88	Agroastragaloside Ⅳ	C₄₉H₈₀O₂₀	[M-H]^-	987.518	15.18	0.3	0.202 412 02	Triterpenoids saponins
89	Acetylastragaloside Ⅰ	C₄₇H₇₄O₁₇	[M-H]^-	909.488 3	17.45	-2.1	0.700 812 341	Triterpenoids saponins
90	22-Hydroxy-licorice-saponin G2	C₄₂H₆₂O₁₈	[M+H]⁺	855.399	12.82	-2.2	0.457 660 29	Triterpenoids saponins
91	Acetylastragaloside Ⅰ isomer	C₄₇H₇₄O₁₇	[M+H]⁺	911.499 6	19.5	-0.3	0.920 484 893	Triterpenoids saponins
92	Astragaloside Ⅱ	C₄₃H₇₀O₁₅	[M-H]^-	827.476 3	15.15	-2.9	0.659 249 551	Triterpenoids saponins
93	Astragaloside Ⅳ	C₄₁H₆₈O₁₄	[M+H]⁺	785.470 1	14.28	2.4	0.180 739 527	Triterpenoids saponins
94	Betulin	C₃₀H₅₀O₂	[M+H]⁺	443.388	28.2	-0.7	0.289 346 918	Triterpenoids
95	Dehydrotrametenolic acid	C₃₀H₄₆O₃	[M+H]⁺	455.352	24.53	-0.9	0.499 968 171	Triterpenoids
96	Limonin	C₂₆H₃₀O₈	[M+H]⁺	471.207 2	15.71	-0.4	0.849 692 477	Triterpenoids
97	Alisol B	C₃₀H₄₈O₄	[M+H]⁺	473.361 8	24.54	-1.6	0.414 263 797	Triterpenoids
98	Alisol B 23-acetate	C₃₂H₅₀O₅	[M+H]⁺	515.372 9	26.89	-0.3	0.934 831 778	Triterpenoids
99	Pachymic acid	C₃₃H₅₂O₅	[M+H]⁺	529.389	27.24	-2.1	0.838 718 934	Triterpenoids
100	Dehydrotumulosic acid	C₃₁H₄₈O₄	[M-H]^-	483.347 4	21.05	-1.3	0.417 753 099	Triterpenoids
101	Soyasaponin Ⅰ	C₄₈H₇₈O₁₈	[M+H]⁺	943.525 7	15.18	-0.4	0.857 762 868	Triterpenoids
102	Alisol C monoacetate	C₃₂H₄₈O₆	[M+H]⁺	529.351 9	18.62	-0.8	0.867 880 506	Triterpenoids
103	Deacetylaspe rulosidic acid	C₁₆H₂₂O₁₁	[M-H]^-	389.108 1	5.98	-2.0	0.269 451 775	Monoterpenoids
104	Geniposidic acid	C₁₆H₂₂O₁₀	[M-H]^-	373.113 5	4.17	-1.3	0.304 645 953	Monoterpenoids
105	Asperulosidic acid	C₁₈H₂₄O₁₂	[M-H]^-	431.118 6	4.09	-2.2	0.101 442 28	Monoterpenoids
106	Paeoniflorin	C₂₃H₂₈O₁₁	[M-H]^-	479.154 9	7.91	-2.1	0.323 834 32	Monoterpenoids
107	1-Deoxyeucommiol	C₉H₁₆O₃	[M-H]^-	171.102 7	12.46	0.3	0.662 489 502	Monoterpenoids
108	Curcumol	C₁₅H₂₄O₂	[M+H]⁺	237.184 6	17.44	-1.3	0.774 447 926	Sesquiterpenoids
109	Tussilagone	C₂₃H₃₄O₅	[M+H]⁺	391.247 7	23.89	-0.5	0.707 813 555	Sesquiterpenoids
110	Tussilagonone Ⅰ	C₂₁H₃₀O₃	[M+H]⁺	331.225 9	23.89	-2.5	0.756 772 017	Sesquiterpenoids
111	Rhmannioside D	C₂₇H₄₂O₂₀	[M-H]^-	685.219 7	3.31	-0.5	0.527 295 014	Iridoid ether terpenoids
112	Loganin	C₁₇H₂₆O₁₀	[M-H]^-	435.150 1	6.98	-1.6	0.296 663 386	Iridoid ether terpenoids
113	Morroniside	C₁₇H₂₆O₁₁	[M-H]^-	451.144 9	5.68	-1.9	0.590 946 13	Iridoid ether terpenoids
114	Rehmaglutin C	C₉H₁₂O₅	[M-H]^-	199.061 2	2.45	1.8	0.516 482 859	Iridoid ether terpenoids
115	Cornuside	C₂₄H₃₀O₁₄	[M-H]^-	541.155 5	10.26	-1.4	0.354 616 954	Iridoid ether terpenoids
116	Corchorifatty acid F	C₁₈H₃₂O₅	[M-H]^-	327.217 1	13.53	-1.7	0.786 039 928	Lipids
117	Ricinoleic acid	C₁₈H₃₄O₃	[M-H]^-	297.243 3	22.04	-0.8	0.550 315 664	Lipids
118	Pinellic acid	C₁₈H₃₄O₅	[M-H]^-	329.233 2	14.12	-0.4	0.721 863 101	Lipids
119	LPE(16∶0/0∶0)	C₂₁H₄₄NO₇P	[M-H]^-	452.277 4	19.7	-1.9	0.721 493 382	Lipids
120	LPE(18∶2/0∶0)	C₂₃H₄₄NO₇P	[M-H]^-	476.277 5	18.88	-1.6	0.505 611 084	Lipids
121	LPE(18∶1/0∶0)	C₂₃H₄₆NO₇P	[M-H]^-	478.293 1	20.55	-1.7	0.461 280 467	Lipids
122	LPE(18∶0/0∶0)	C₂₃H₄₈NO₇P	[M-H]^-	480.308 6	23.27	-2.1	0.693 995 443	Lipids
123	LPG(16∶0/0∶0)	C₂₂H₄₅O₉P	[M-H]^-	483.271 9	22.98	-1.9	0.340 580 812	Lipids
124	LPG(18∶2/0∶0)	C₂₄H₄₅O₉P	[M-H]^-	507.271 3	21.36	-3.1	0.627 412 531	Lipids
125	LPS(18∶2/0∶0)	C₂₄H₄₄NO₉P	[M-H]^-	520.266 2	19.24	-3.7	0.898 876 786	Lipids
126	LPI(16∶0/0∶0)	C₂₅H₄₉O₁₂P	[M-H]^-	571.288 2	20.5	-1.2	0.206 639 203	Lipids
127	LPI(18∶2/0∶0)	C₂₇H₄₉O₁₂P	[M-H]^-	595.287 8	19.44	-1.8	0.532 155 138	Lipids
128	Monopalmitin	C₁₉H₃₈O₄	[M+H]⁺	331.284 4	27.57	0.4	0.992 098 489	Lipids
129	1,1'-Oxybis[3-(octyloxy)propan-2-ol]	C₂₂H₄₆O₅	[M+NH₄]⁺	408.368 3	27.95	-0.2	0.909 218 712	Lipids
130	2,3-Dihydroxypropyl(9Z,12Z)-9,12-octadecadieno- ate-hexose-hexose-hexose	C₃₉H₆₈O₁₉	[M-H]^-	858.468 9	17.7	-0.4	0.351 185 671	Lipids
131	Glyceryl linolenate	C₂₁H₃₆O₄	[M+H]⁺	353.268 3	24.55	-0.9	0.189 936 191	Lipids
132	Gingerglycolipid B	C₃₃H₅₈O₁₄	[M+NH₄]⁺	696.415 6	18.7	-1.2	0.423 330 161	Lipids
133	2,3-Dihydroxypropyl 9,12-octadecadienoate	C₂₁H₃₈O₄	[M+H]⁺	355.284	26.34	-0.8	0.964 546 464	Lipids
136	LPC(16∶2/0∶0)	C₂₄H₄₈NO₇P	[M+H]⁺	494.323 2	18.22	-1.8	0.721 956 281	Lipids
137	LPC(16∶1/0∶0)	C₂₄H₅₀NO₇P	[M+H]⁺	496.339 8	19.84	0	0.766 730 442	Lipids
138	LPC(18∶3/0∶0)	C₂₆H₄₈NO₇P	[M+H]⁺	518.323 6	17.93	-0.9	0.424 065 534	Lipids
139	LPC(18∶1/0∶0)	C₂₆H₅₂NO₇P	[M+H]⁺	522.355 1	20.72	-0.5	0.872 106 877	Lipids
140	LPC(18∶0/0∶0)	C₂₆H₅₄NO₇P	[M+H]⁺	524.370 1	23.52	-1.8	0.459 927 006	Lipids
141	Palmitic acid	C₁₆H₃₂O₂	[M-H]^-	255.232 9	23.34	-0.3	0.887 594 43	Lipids
142	Gingerglycolipid B	C₃₄H₆₀O₁₆	[M-H]^-	723.382	18.69	-2.6	0.501 518 02	Lipids
143	LPC(18∶2/0∶0)	C₂₆H₅₀NO₇P	[M-H]^-	520.339 6	18.99	-0.4	0.257 398 697	Lipids
144	Fumaric acid	C₄H₄O₄	[M-H]^-	115.003 9	1.05	7.6	0.120 860 274	Organic acids
145	L-Malic acid	C₄H₆O₅	[M-H]^-	133.015 3	1.05	8.1	0.019 400 806	Organic acids
146	Citric acid	C₆H₈O₇	[M+H]⁺	191.020 4	1.65	3.6	0.027 185 801	Organic acids
147	2-Hydroxyhexadecanoic acid	C₁₆H₃₂O₃	[M-H]^-	271.227 8	26.19	-0.2	0.224 741 182	Organic acids
148	Linoelaidic acid	C₁₈H₃₂O₂	[M-H]^-	279.233	27.84	0.3	0.764 175 486	Organic acids
149	9-Hydroxy-10,12-octadecadienoic acid	C₁₈H₃₂O₃	[M-H]^-	295.228 1	20.72	0.8	0.133 142 847	Organic acids
150	(5Z,8Z,11Z,14Z)-Eicosatetraenoic acid	C₂₀H₃₂O₂	[M-H]^-	303.232 5	27.62	-1.5	0.625 469 044	Organic acids
151	13-Hpode	C₁₈H₃₂O₄	[M-H]^-	311.222 7	16.88	-0.2	0.930 670 872	Organic acids
152	(12Z)-9,10-Dihydroxyoctadec-12-enoic acid	C₁₈H₃₄O₄	[M-H]^-	313.238 3	17.96	-0.6	0.583 111 717	Organic acids
153	4-Pyranoxy-3-benzoic acid	C₁₄H₁₈O₉	[M-H]^-	329.087 6	4.09	-0.5	0.207 596 588	Organic acids
154	Azelaic acid	C₉H₁₆O₄	[M-H]^-	187.097 6	10.66	2.5	0.111 505 24	Organic acids
155	2-Phenylbutyric acid	C₁₀H₁₂O₂	[M+H]⁺	165.091	8.59	0.1	0.009 335 515	Organic acids
156	(9Z,11Z,13E,15E)-octadecatetraenoic acid	C₁₈H₂₈O₂	[M+H]⁺	277.216	21.38	-0.6	0.697 153 091	Organic acids
157	Vaccenic acid	C₁₈H₃₄O₂	[M+H]⁺	283.262 8	26.59	-1.2	0.811 806 566	Organic acids
158	α-Dimorphecolic acid	C₁₈H₃₂O₃	[M+H]⁺	297.242 2	23.68	-0.7	0.322 615 621	Organic acids
159	9-Hpode	C₁₈H₃₂O₄	[M+H]⁺	313.236 8	16.87	-1.6	0.291 599 119	Organic acids
160	(Dimethyl N-(tert-butoxycarbonyl)-L-glutamate [(ethoxyacetyl)amino ]-3-methyl-5-oxop- entanoic acid	C₁₂H₂₁NO₆	[M-H]^-	276.144 2	2.31	0	0.951 189 071	Organic acids
161	3β,16α-Dihydroxylanosta-7,9(11),24-trien- 21-oic acid	C₃₀H₄₆O₄	[M+H]⁺	471.347	14.72	-0.4	0.979 312 061	Organic acids
162	2-Hydroxyheptanedioic acid	C₇H₁₂O₅	[M-H]^-	175.061 3	5.65	0.5	0.343 126 628	Organic acids
163	8-Acetylharpagide	C₁₇H₂₆O₁₁	[M-H]^-	405.139 3	5.7	-2.4	0.472 017 347	Phenylpropanoids
164	3,4-Dihydroxyhydrocinnamic acid	C₉H₁₀O₄	[M-H]^-	181.050 8	5.13	0.8	0.548 886 902	Phenylpropanoids
165	Cistantubuloside C1	C₃₅H₄₆O₂₁	[M-H]^-	801.248 1	6.72	2.8	0.013 884 882	Phenylpropanoids
166	4-O-β-Glucopyranosyl-cis-coumaric acid	C₁₅H₁₈O₈	[M-H]^-	325.092 7	6.12	-0.7	0.911 876 564	Phenylpropanoids
167	Dihydroferulic acid	C₁₀H₁₂O₄	[M-H]^-	195.065 8	8.6	-2.3	0.020 265 259	Phenylpropanoids
168	Ferulic acid	C₁₀H₁₀O₄	[M-H]^-	193.051	16.32	1.7	0.400 994 353	Phenylpropanoids
169	Ethyl 3-(3,4-dihydroxyphenyl)acrylate	C₁₁H₁₂O₄	[M-H]^-	207.066 3	7.26	0.3	0.029 717 781	Phenylpropanoids
170	Neochlorogenic acid	C₁₆H₁₈O₉	[M-H]^-	353.087 8	6.08	-0.1	0.513 867 144	Phenylpropanoids
171	Cistanoside F	C₂₁H₂₈O₁₃	[M-H]^-	487.145	5.28	-1.6	0.070 381 801	Phenylpropanoids
172	Isochlorogenic acid A	C₂₅H₂₄O₁₂	[M-H]^-	515.119 8	9.82	0.5	0.333 363 53	Phenylpropanoids
173	Kankanose	C₂₇H₃₈O₁₈	[M-H]^-	649.198 6	4.71	0.1	0.006 940 804	Phenylpropanoids
174	Tangshenoside Ⅰ	C₂₉H₄₂O₁₈	[M-H]^-	677.232 6	7.86	4	0.577 202 44	Phenylpropanoids
175	Nomilin glucoside	C₃₄H₄₆O₁₅	[M-H]^-	693.276	11.15	0	0.627 140 342	Phenylpropanoids
176	Echinacoside	C₃₅H₄₆O₂₀	[M-H]^-	785.250 9	7.72	-0.1	0.258 817 703	Phenylpropanoids
177	Tubuloside A	C₃₇H₄₈O₂₁	[M-H]^-	827.262 7	9.05	1.4	0.511 030 677	Phenylpropanoids
178	Chlorogenic acid	C₁₆H₁₈O₉	[M+H] ^-	355.102 1	6.07	-0.6	0.373 974 476	Phenylpropanoids
179	Butylidenephthalide	C₁₂H₁₂O₂	[M+H]⁺	189.091	18.7	-0.5	0.152 153 509	Phenylpropanoids
180	Corylidin	C₂₀H₁₆O₇	[M-H]^-	369.096 8	12.87	-0.1	0.589 375 972	Phenylpropanoids
181	Coumarin	C₉H₆O₂	[M+H]⁺	147.043 9	10.62	-1	0.962 233 706	Phenylpropanoids
182	Formononetin-7-O-Glc-6″-O-malonate	C₂₅H₂₄O₁₂	[M-H]^-	517.133 8	12.44	-0.5	0.904 608 249	Phenylpropanoids
183	Psoralen	C₁₁H₆O₃	[M+H]⁺	187.039 0,	13.66	0.1	0.769 122 625	Coumarins
184	Pinoresinol diglucoside	C₃₂H₄₂O₁₆	M+HCOO-	727.245	7.53	0.6	0.426 857 99	Lignans
185	Hexadecanamide	C₁₆H₃₃NO	[M+H]⁺	256.263 3	26.87	-0.8	0.729 383 707	Amides
186	Oleamide	C₁₈H₃₅NO	[M+H]⁺	282.279 2	27.5	0.3	0.524 719 555	Amides
187	Stearamide	C₁₈H₃₇NO	[M+H]⁺	284.295 1	25.18	0.9	0.840 967 546	Amides
188	Feruloyltyramine	C₁₈H₁₉NO₄	[M-H]^-	314.138 5	11.98	-0.7	0.493 537 091	Amides
189	Citrusin Ⅲ	C₃₆H₅₃N₇O₉	[M+H]⁺	728.396 6	12.76	-1.6	0.547 924 722	Alkaloids
190	Pipecolate	C₆H₁₁NO₂	[M-H]^-	130.086 8	1.01	4.4	0.819 882 466	Alkaloids
191	Stachydrine	C₇H₁₃NO₂	[M+H]⁺	144.102 1	1	1.4	0.210 898 888	Alkaloids
192	1H-Indole-3-carboxaldehyde	C₉H₇NO	[M+H]⁺	146.06	5.04	0.4	0.788 472 134	Alkaloids
193	1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-hydroxy- ethenyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide	C₁₂H₁₅N₂O₅	[M+H]⁺	268.104 3	2.45	-4.1	0.967 668 817	Alkaloids
194	Codonopsine	C₁₄H₂₁NO₄	[M+H]⁺	268.154	4.03	0.1	0.967 668 817	Alkaloids
195	Palmitoylethanolamide	C₁₈H₃₇NO₂	[M+H]⁺	300.289 5	25.48	-0.7	0.900 316 22	Alkaloids
196	α-Linolenoylethanolamide	C₂₀H₃₅NO₂	[M+H]⁺	322.273 8	21.71	-0.7	0.972 763 349	Alkaloids
197	1,4-Anhydro-1-[ 5-carbamoyl-1-(4-nitrophenyl)- 1H-pyrazol-3-yl]pentitol	C₁₅H₁₆N₄O₇	[M-H]^-	365.105 6	1.13	-9.8	0.801 497 626	Alkaloids
198	Synephrine	C₉H₁₃NO₂	[M+H]⁺	168.101 6	1.54	-2	0.082 643 924	Alkaloids
199	5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3- carboxylic acid	C₁₀H₁₃NO₄	[M-H]^-	210.077 6	6.92	1.9	0.586 983 694	Alkaloids
200	Betaine	C₅H₁₁NO₂	[M+H]⁺	118.087 2	0.93	7.1	0.427 637 976	Alkaloids
201	Trigonelline	C₇H₇NO₂	[M-H]^-	138.055 2	0.97	1.7	0.583 310 325	Alkaloids
202	N-(benzylidene) methylamine	C₈H₉N	[M+H]⁺	120.081 6	3.43	6.5	0.885 747 864	Amines
203	3-Hydroxypropyl palmitate Glc-glucosamine	C₃₁H₆₁O₁₄N	[M+H]⁺	672.416 3	19.5	-0.2	0.679 209 053	Amines
204	2,2'-(Tetradecylimino)diethanol	C₁₈H₃₉NO₂	[M-H]^-	302.304 8	17.07	-1.9	0.251 742 154	Amines
205	Lauryldiethanolamine	C₁₆H₁₃N₅O₄	[M-H]^-	274.273 9	15.39	-0.5	0.146 082 422	Amines
206	Hesperitin	C₁₆H₁₄O₆	[M-H]^-	303.086	10.42	-1	0.458 197 7	Phenols
207	Catechol	C₆H₆O₂	[M-H]^-	109.030 5	5.54	9.2	0.196 752 914	Phenols
208	Pyrogallol	C₆H₆O₃	[M-H]^-	125.025	2.93	4.6	0.964 650 377	Phenols
209	Salicylic acid	C₇H₆O₃	[M-H]^-	137.024 8	5.66	2.9	0.001 327 028	Phenols
210	Coumaric acid	C₉H₈O₃	[M-H]^-	163.040 4	8.48	3.1	0.658 657 199	Phenols
211	Gallic acid	C₇H₆O₅	[M-H]^-	169.015 1	2.93	4.8	0.600 680 67	Phenols
212	Fructose	C₆H₁₂O₆	[M-H]^-	179.056	0.93	2.1	0.014 045 551	Carbohydrates
213	Sucrose	C₁₂H₂₂O₁₁	[M+NH₄]⁺	360.15	1.08	-0.3	0.140 826 023	Carbohydrates
214	Melezitose	C₁₈H₃₂O₁₆	[M-H]^-	527.158	0.89	-0.4	0.738 797 797	Carbohydrates
215	Isoleucine	C₆H₁₃NO₂	[M+H]⁺	132.102	2.26	4	0.095 074 537	Amino acids
216	Pantothenate	C₉H₁₇NO₅	[M+H]⁺	220.118	3.86	-1.3	0.503 469 07	Amino acids
217	Proline	C₅H₉NO₂	[M-H]^-	116.0717	0.98	9.4	0.353 104 182	Amino acids
218	Arginine	C₆H₁₄N₄O₂	[M-H]^-	175.118 9	0.89	-0.2	0.115 780 865	Amino acids
219	(S)-2-[(tert-Butoxycarbonyl)amino]-5-methoxy- 5-oxopentanoic acid	C₁₁H₁₉NO₆	[M-H]^-	262.128 3	1.02	-0.9	0.864 101 883	Amino acids
221	N-[(Dodecyloxy) carbonyl] valine	C₁₈H₃₅NO₄	[M+H]⁺	330.263 8	16.73	-0.1	0.260 940 661	Amino acids
222	Phenylalanine	C₉H₁₁NO₂	[M+H]⁺	164.072 3	3.41	3.6	0.855 272 645	Amino acids
223	Tyrosine	C₉H₁₁NO₃	[M-H]^-	180.067	2.23	2	0.996 878 993	Amino acids
224	Tryptophan	C₁₁H₁₂N₂O₂	[M-H]^-	203.082 8	5.02	1.2	0.807 044 865	Amino acids
225	N-Acetyl-L-phenylalanine	C₁₁H₁₃NO₃	[M-H]^-	206.082	8.32	1.3	0.266 300 695	Amino acids
226	Guanosine	C₁₀H₁₃N₅O₅	[M-H]^-	284.099	2.69	0.2	0.229 296 796	Nucleotides
227	Uridine	C₉H₁₂N₂O₆	[M-H]^-	243.062 5	2.11	0.8	0.509 658 483	Nucleotides
228	Menthyl salicylate	C₁₇H₂₄O₃	[M-H]^-	277.179 8	23.9	-0.2	0.923 646 32	Esters
229	Senkyunolide F	C₁₂H₁₄O₃	[M-H]^-	207.101 5	11.11	-0.3	0.383 971 144	Esters
230	Senkyunolide K	C₁₂H₁₆O₃	[M-H]^-	209.116 8	9.86	-2.1	0.322 799 674	Esters
231	Senkyunolide I	C₁₂H₁₆O₄	[M-H]^-	225.111 5	19.45	-2.9	0.680 484 318	Esters
232	Senkyunolide B	C₁₂H₁₂O₃	[M-H]^-	203.071 4	16.01	0.2	0.259 792 506	Esters
233	(E)-Ligustilide	C₁₂H₁₄O₂	[M+H]⁺	191.107	18.59	1.5	0.352 615 811	Esters
234	Senkyunolide D	C₁₂H₁₄O₄	[M-H]^-	221.082	15.47	0.5	0.401 760 134	Esters
235	Phosphatidylethanolamine	C₂₃H₄₆NO₇P	[M-H]^-	480.308 5	20.55	0.1	0.210 561 275	Esters
236	Di-n-butyl phthalate	C₁₆H₂₂O₄	[M-H]^-	279.159	23.41,	-0.4	6.954 59E-06	Esters
237	(E)-β-Farnesene	C₁₅H₂₄	[M+H]⁺	205.194 9	22.22	-0.9	0.095 843 292	Other categories
238	Hydroxymethylfurfural	C₆H₆O₃	[M+H]⁺	127.039 6	3.65	5.1	0.195 916 46	Other categories
239	Phthalic anhydride	C₈H₄O₃	[M+H]⁺	149.023 7	23.42	2.5	6.549 21E-07	Other categories
240	3-Methoxy-4-hydroxystyrene	C₉H₁₀O₂	[M+H]⁺	151.075	7.9	-0.8	0.609 326 278	Other categories
241	Senkyunolide A	C₁₂H₁₆O₂	[M+H]⁺	193.122	17.15	-0.3	0.067 823 511	Other categories
242	Atractylenolide Ⅵ	C₁₅H₂₂	[M+H]⁺	203.179 2	21.35	-1	0.690 528 944	Other categories
243	Senkyunolide J	C₁₂H₁₈O₄	[M+H]⁺	227.128	9.86	-0.9	0.782 042 616	Other categories
244	Astrapterocarpan	C₁₇H₁₆O₅	[M-H]^-	301.107 2	15.26	0.4	0.555 449 486	Other categories
245	3,6,9,12,15,18,21-Heptaoxapentatriacontan-1-ol	C₂₈H₅₈O₈	[M-H]^-	540.446 6	27.7	-0.8	0.634 627 555	Other categories
246	Methanol caprylate caproate valerate	C₂₀H₃₆O₇	[M+H]⁺	389.254 9	12.95	3.8	0.576 738 853	Other categories
247	Gingerglycolipid A	C₃₃H₅₆O₁₄	[M-H]^-	694.400 2	17.7	-1	0.272 901 678	Other categories
248	1-Eicosapentaenoyl-sn-glycerol-3-phosphocholine	C₂₈H₄₈NO₇P	[M-H]^-	542.321 5	18.99	-4.8	0.851 396 593	Other categories
249	Pentaethylene glycol tetradecyl ether	C₂₄H₅₀O₆	[M+NH₄]⁺	452.394 3	27.88	-0.7	0.179 052 968	Other categories
250	Hexaethylene glycol monododecyl ether	C₂₄H₅₀O₇	[M+NH₄]⁺	468.388 8	24.59	-1.5	0.025 895 825	Other categories
251	Calycosin-7-O-Glc-6″-O-acetate	C₂₄H₂₄O₁₁	[M-H]^-	489.138 9	11.34	-0.4	0.456 767 434	Other categories
252	Hexapolyethylene glycol monotetradecyl ether	C₂₆H₅₄O₇	[M+NH₄]⁺	496.420 9	27.79	0.2	0.382 021 212	Other categories
253	3,6,9,12,15,18,21-Heptaoxatritriacontan-1-ol	C₂₆H₅₄O₈	[M+NH₄]⁺	512.415 3	24.46	-0.8	0.002 610 917	Other categories
254	2,3-Dihydroxypropyl(9Z,12Z)-9,12-octadecadieno- ate-hexose	C₂₇H₄₈O₉	[M+NH₄]⁺	534.363 2	21.05	-0.8	0.287 177 325	Other categories
255	1-Arachidonoyl-sn-glycero-3-phosphocholine	C₂₈H₅₀NO₇P	[M+H]⁺	544.377 1	20.72	-5	0.507 860 811	Other categories
256	Dodecyloctaethyleneglycol monoether	C₂₈H₅₈O₉	[M+NH₄]⁺	556.44 11	24.35	-1.5	0.001 678 312	Other categories
257	Gingerglycolipid C	C₃₃H₆₀O₁₄	[M+H]⁺	698.431 5	20.27	-0.8	0.692 878 042	Other categories
258	1-[(2S,3R)-3-decoxy-1-[1-(1,3-dihydroxybutan- 2-yloxy)-2,2-dihydroxyethoxy]-6-[3,4,5-trihydr- oxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl] oxy-4-methoxypentane-1,2,3,5-tetrol	C₃₄H₆₈O₁₉	[M+H]⁺	781.441 1	26.67	-2.1	0.708 163 533	Other categories
259	22β-Acetoxyglycyrrhizin	C₄₄H₆₄O₁₈	[M+H]⁺	881.416 3	13.37	-0.3	0.619 314 079	Other categories
260	20-Hydroxyecdysone	C₂₇H₄₄O₇	[M+HCOO]^-	525.306 9	9.07	-1.6	0.555 653 838	Other categories
261	Angelicin	C₁₁H₆O₃	[M+H]⁺	187.038 8	13.95	-0.7	0.851 842 958	Coumarins
262	Sipeimine	C₂₇H₄₃NO₃	[M+H]⁺	430.332	9.65	0.2	0.648 147 373	Alkaloids
263	Ruscogenin	C₂₇H₄₂O₄	[M+H]⁺	431.316	17.68	-0.1	0.959 568 05	Other categories
264	Umbelliferone	C₉H₆O₃	[M+H]⁺	163.039 1	6.06	0.8	0.931 609 371	Coumarins
265	Atractylenolide Ⅲ	C₁₅H₂₀O₃	[M+H]⁺	249.148 3	17.01	-1.1	0.138 611 166	Sesquiterpenoids

No.

Identification

Molecular
formula

[M+H]⁺
/[M-H]^-

m/z

t_R
/min

Error
/×10^-6

Type

Formononetin

C₁₆H₁₂O₄

[M-H]^-

269.080 7

14.92

-0.6

0.467 085 89

Flavonoids

Naringenin

C₁₅H₁₂O₅

[M-H]^-

271.061 1

13.64

-0.5

0.184 778 644

Flavonoids

Astragalin

C₂₁H₂₀O₁₁

[M-H]^-

447.091 9

10.18

-3.2

0.351 439 875

Flavonoids

Kaempferol

C₁₅H₁₀O₆

[M-H]^-

285.040 4

13.91

-0.3

0.804 814 613

Flavonoids

Isoafrormosin

C₁₇H₁₄O₅

[M-H]^-

297.077 1

16.91

0.095 099 176

Flavonoids

Chrysoeriol

C₁₆H₁₂O₆

[M-H]^-

299.055 7

12.36

-1.3

0.440 965 197

Flavonoids

Quercetin

C₁₅H₁₀O₇

[M-H]^-

301.034 6

12.61

-2.4

0.425 528 475

Flavonoids

Isoorientin

C₂₁H₂₀O₁₁

[M-H]^-

447.091 9

8.04

-3.0

0.058 288 041

Flavonoids

Isoquercetin

C₂₁H₂₀O₁₂

[M-H]^-

463.087 8

9.32

-0.9

0.164 714 461

Flavonoids

Poncirin

C₂₈H₃₄O₁₄

[M+H]⁺

593.177

12.21

-0.9

0.562 968 004

Flavonoids

Ellagic acid

C₁₄H₆O₈

[M-H]^-

300.9987

9.16

-0.9

0.372 350 78

Flavonoids

Eriocitrin

C₂₇H₃₂O₁₅

[M+H]⁺

597.181

8.76

-0.7

0.945 768 76

Flavonoids

Rutin

C₂₇H₃₀O₁₆

[M-H]^-

609.146 4

8.93

0.5

0.214 185 793

Flavonoids

Neohesperidin

C₂₈H₃₄O₁₅

[M-H]^-

609.182

10.4

1.3

0.207 985 08

Flavonoids

Isomucronulatol-O-Glc-ACE

C₂₅H₃₀O₁₁

[M-H]^-

507.186 6

13.87

0.9

0.935 507 099

Flavonoids

Daidzein

C₁₅H₁₀O₄

[M+H]⁺

255.065

12.04

-0.8

0.874 763 114

Flavonoids

Calycosin

C₁₆H₁₂O₅

[M-H]^-

285.075 7

12.57

-0.2

0.247 104 611

Flavonoids

Catechin

C₁₅H₁₄O₆

[M+H]⁺

291.086

6.2

-0.7

0.268 000 216

Flavonoids

Isomucronulatol isomer

C₁₇H₁₈O₅

[M-H]^-

303.122 6

15.43

-0.4

0.357 458 137

Flavonoids

Epigallocatechin

C₁₅H₁₄O₇

[M+H]⁺

307.081

2.11

6.1

0.479 126 244

Flavonoids

5-Hydroxy-6,7,8,3',4'-pentamethoxyflavanone

C₂₀H₂₀O₈

[M-H]^-

389.122 6

18.12

-1.3

0.559 916 017

Flavonoids

Nobiletin

C₂₁H₂₂O₈

[M+H]⁺

403.138 8

16.21

0.1

0.995 957 756

Flavonoids

Ononin

C₂₂H₂₂O₉

[M-H]^-

431.133 6

11.41

-0.1

0.417 510 214

Flavonoids

3,5,6,7,8,3',4'-Heptemthoxyflavone

C₂₂H₂₄O₉

[M+H]⁺

433.148 8

16.81

-1.3

0.468 842 223

Flavonoids

Baicalin

C₂₁H₁₈O₁₁

[M+H]⁺

447.092

11.42

-1.1

0.663 990 813

Flavonoids

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-
4H-chromen-7-yl hexopyranoside

C₂₃H₂₂O₁₀

[M-H]^-

459.128

10.77

-1.4

0.336 421 354

Flavonoids

Quercetin-4'-O-β-D-glucoside

C₂₁H₂₀O₁₂

[M+H]⁺

465.102 3

9.32

-1.0

0.656 487 033

Flavonoids

Apiin

C₂₆H₂₈O₁₄

[M+H]⁺

565.155

7.92

-0.3

0.972 380 612

Flavonoids

Procyanidin B2

C₃₀H₂₆O₁₂

[M+H]⁺

579.15

5.47

0.4

0.071 805 51

Flavonoids

Phlorizin

C₂₁H₂₄O₁₀

[M-H]^-

435.128 7

11.03

-2.3

0.390 464 224

Flavonoids

Odoratin

C₁₇H₁₄O₆

[M-H]^-

315.085 9

12.82

-1.4

0.631 368 417

Flavonoids

Sarothamnoside

C₃₇H₄₆O₂₃

[M-H]^-

859.249 5

11.86

-0.9

0.772 638 25

Flavonoids

Hesperetin-7-O-β-D-glucoside

C₂₂H₂₄O₁₁

[M-H]^-

465.139 6

10.4

1.0

0.562 231 248

Flavonoids

Pratensein

C₁₆H₁₂O₆

[M-H]^-

301.070 5

10.57

-0.5

0.578 970 013

Flavonoids

Formononetin-7-O-Glc-6″-O-acetate isomer

C₂₄H₂₄O₁₀

[M-H]^-

471.130 6

12.46

-2.6

0.463 365 663

Flavonoids

Apigenin

C₁₅H₁₀O₅

[M-H]^-

271.059 9

13.71

-0.7

0.848 328 25

Flavonoids

Isosinensetin

C₂₀H₂₀O₇

[M-H]^-

373.128 1

15.31

-0.2

0.716 120 562

Flavonoids

Kaempferol-7-O-β-D-glucopyranoside

C₂₁H₂₀O₁₁

[M-H]^-

449.107 7

10.17

-0.4

0.962 508 996

Flavonoids

Narirutin

C₂₇H₃₂O₁₄

[M+H]⁺

581.186 1

9.8

-0.7

0.821 204 967

Flavonoids

Vicenin-2

C₂₇H₃₀O₁₅

[M-H]^-

595.165 7

7.14

0.0

0.441 206 69

Flavonoids

Hesperidin

C₂₈H₃₄O₁₅

[M+H]⁺

611.197 3

10.39

0.4

0.927 021 012

Flavonoids

Nobiletin

C₂₁H₂₂O₈

[M+H]⁺

403.138 9

16.20

0.5

0.995 957 756

Flavonoids

Tangeretin

C₂₀H₂₀O₇

[M+H]⁺

373.128 1

17.16

-0.2

0.747 816 228

Flavonoids

Liquiritin

C₂₁H₂₂O₉

[M-H]^-

417.119 3

9.09

0.4

0.498 306 726

Flavonoids

Phloretin-3',5'-di-C-glucoside

C₂₇H₃₄O₁₅

[M-H]^-

597.182

9.21

-0.8

0.255 588 922

Flavonoids

Limocitrin-3-O-HMG-β-glucoside

C₂₉H₃₂O₁₇

[M-H]^-

651.157

10.78

0.6

0.328 592 322

Gycosides

2-O-β-D-Glucopyranosyl-L-ascorbic acid

C₁₂H₁₈O₁₁

[M-H]^-

337.077 3

1.47

-1.1

0.834 530 887

Gycosides

8-Debenzoylpaeoniflorin

C₁₆H₂₄O₁₀

[M-H]^-

394.171

5.29

-0.9

0.085 900 884

Gycosides

Protocatechuic acid-4-glucoside

C₁₃H₁₆O₉

[M-H]^-

315.072 5

3.89

1.0

0.459 093 157

Gycosides

1-Galloylglucose

C₁₃H₁₆O₁₀

[M-H]^-

331.067 4

2.51

0.490 483 666

Gycosides

Glucosyringic acid

C₁₅H₂₀O₁₀

[M-H]^-

359.098

4.6

-2.6

0.196 475 911

Gycosides

Benzyl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside

C₁₈H₂₆O₁₀

[M-H]^-

401.145 1

6.69

-0.6

0.297 971 687

Gycosides

Aromadendrin-7-O-glucoside

C₂₁H₂₂O₁₁

[M-H]^-

449.109

7.42

-1.0

0.354 937 315

Gycosides

Trihydroxyl-dimethoxyisoflavan-Glc

C₂₂H₂₆O₁₀

[M-H]^-

449.145 8

7.9

1.1

0.456 311 318

Gycosides

Isomucronulatol-acetyl-Glc

C₂₆H₃₂O₁₃

[M-H]^-

551.175 9

12.99

-2.0

0.849 275 542

Gycosides

7,4-dihydroxy-5,6,8,3-tetr amethoxyflavonol-3-O-
HMG-β-glucoside

C₃₁H₃₆O₁₈

[M+H]⁺

695.183

12.7

5.1

0.836 104 913

Gycosides

Narirutin 4'-glucoside

C₃₃H₄₂O₁₉

[M-H]^-

741.224 9

7.46

0.2

0.285 367 11

Gycosides

Glycerol diphenolic ether 4″-O-β-D-glucopyranosider

C₃₇H₄₆O₁₆

[M-H]^-

745.269 5

11.3

-2.5

0.628 376 8

Gycosides

Limocitrin-3-O-(5-α-glucsyl-HMG)-β-glucoside

C₃₅H₄₂O₂₂

[M+H]⁺

813.209

9.91

0.8

0.288 697 862

Gycosides

Monohydroxypentamethoxyflavonol-3-O-(5-α-glucosyl-
HMG)-β-glucoside

C₃₈H₄₈O₂₃

[M+H]⁺

871.251

11.69

-0.4

0.260 970 324

Gycosides

Astraisoflavan-malonyl-Glc

C₂₆H₃₀O₁₃

[M-H]^-

551.175 8

12.99

-0.1

0.121 390 767

Gycosides

Trihydroxy-dimethoxyisoflavan-Glc-Glc

C₂₉H₃₈O₁₆

[M+NH₄]⁺

660.248 7

7.22

-1.7

0.332 092 548

Gycosides

Limocitrin-3-O-HMG-β-glucoside

C₂₉H₃₂O₁₇

[M+H]⁺

653.170 7

10.78

-0.7

0.431 929 702

Gycosides

Calycosin-7-O-Glc

C₂₂H₂₂O₁₀

[M-H]^-

447.127 9

8.83

-1.4

0.674 106 67

Gycosides

Astrapterocarpan-3-O-Glc

C₂₃H₂₆O₁₀

[M-H]^-

463.159 6

12.02

-0.7

0.282 668 264

Gycosides

Isomucronulatol-7-O-Glc

C₂₃H₂₈O₁₀

[M-H]^-

465.175 1

12.26

-1.0

0.782 969 372

Gycosides

Apigenin-malonyl-Glc

C₂₄H₂₂O₁₃

[M-H]^-

519.112 8

11.13

-1.0

0.917 109 026

Gycosides

Natsudaidain-3-O-(5-α-glucosyl-HMG)-β-glucoside

C₃₉H₅₀O₂₃

[M+H]⁺

887.281 7

12.35

0.1

0.706 611 836

Gycosides

Naringenin-malonyl-Glc

C₂₄H₂₄O₁₃

[M-H]^-

521.129 4

11.62

0.9

0.737 729 78

Gycosides

Astrapterocarpan-O-malonyl-Glc

C₂₆H₂₈O₁₃

[M-H]^-

549.159 4

12.78

-1.5

0.683 624 176

Gycosides

Monohydroxy pentamethoxyflavonol-3-O-HMG-β-
glucoside

C₃₂H₃₈O₁₈

[M+H]⁺

711.212 7

12.46

-0.5

0.776 085 998

Gycosides

Acteoside

C₂₉H₃₆O₁₅

[M-H]^-

623.198 1

9.27

-0.6

0.312 847 577

Gycosides

Licoricesaponin B2

C₄₂H₆₄O₁₅

[M+H]⁺

809.432

15.12

0.6

0.522 916 084

Triterpenoids saponins

Licoricesaponin G2

C₄₂H₆₂O₁₇

[M+H]⁺

839.405 8

14.15

-0.2

0.814 763 576

Triterpenoids saponins

24-Hydroxy-licorice-saponin A3

C₄₈H₇₂O₂₂

[M+H]⁺

1 001.459

12.35

-0.4

0.443 130 119

Triterpenoids saponins

Glycyrrhizic acid

C₄₂H₆₂O₁₆

[M+H]⁺

823.410 7

14.7

-0.4

0.680 330 305

Triterpenoids saponins

Achyranthoside E

C₄₆H₇₀O₁₉

[M-H]^-

925.446 5

14.77

2.8

0.275 023 552

Triterpenoids saponins

Achyranthoside D

C₅₃H₈₂O₂₅

[M-H]^-

1 117.506 2

13.81

-1.0

0.725 851 971

Triterpenoids saponins

Achyranthoside B

C₄₇H₇₀O₂₀

[M-H]^-

953.44

14.4

1.3

0.226 444 226

Triterpenoids saponins

Achyranthoside G

C₄₇H₇₂O₂₀

[M-H]^-

955.455 1

14.55

0.7

0.713 359 44

Triterpenoids saponins

Zingibroside R1

C₄₂H₆₆O₁₄

[M-H]^-

793.438 3

14.61

0.4

0.003 768 491

Triterpenoids saponins

28-Deglucosyl-achyranthoside C

C₄₁H₆₂O₁₅

[M-H]^-

793.401 6

17.89

0.1

0.500 790 838

Triterpenoids saponins

Achyranthoside Ⅳ

C₄₁H₆₀O₁₅

[M-H]^-

791.386 5

17.98

0.7

0.482 002 786

Triterpenoids saponins

28-Deglucosyl-achyranthoside E

C₄₀H₆₀O₁₄

[M-H]^-

763.390 6

18.48

-0.5

0.471 055 438

Triterpenoids saponins

28-Desglucosylchikusetsusaponin IVa

C₃₆H₅₆O₉

[M-H]^-

631.384 7

18.23

-0.7

0.364 016 974

Triterpenoids saponins

Agroastragaloside Ⅳ

C₄₉H₈₀O₂₀

[M-H]^-

987.518

15.18

0.3

0.202 412 02

Triterpenoids saponins

Acetylastragaloside Ⅰ

C₄₇H₇₄O₁₇

[M-H]^-

909.488 3

17.45

-2.1

0.700 812 341

Triterpenoids saponins

22-Hydroxy-licorice-saponin G2

C₄₂H₆₂O₁₈

[M+H]⁺

855.399

12.82

-2.2

0.457 660 29

Triterpenoids saponins

Acetylastragaloside Ⅰ isomer

C₄₇H₇₄O₁₇

[M+H]⁺

911.499 6

19.5

-0.3

0.920 484 893

Triterpenoids saponins

Astragaloside Ⅱ

C₄₃H₇₀O₁₅

[M-H]^-

827.476 3

15.15

-2.9

0.659 249 551

Triterpenoids saponins

Astragaloside Ⅳ

C₄₁H₆₈O₁₄

[M+H]⁺

785.470 1

14.28

2.4

0.180 739 527

Triterpenoids saponins

Betulin

C₃₀H₅₀O₂

[M+H]⁺

443.388

28.2

-0.7

0.289 346 918

Triterpenoids

Dehydrotrametenolic acid

C₃₀H₄₆O₃

[M+H]⁺

455.352

24.53

-0.9

0.499 968 171

Triterpenoids

Limonin

C₂₆H₃₀O₈

[M+H]⁺

471.207 2

15.71

-0.4

0.849 692 477

Triterpenoids

Alisol B

C₃₀H₄₈O₄

[M+H]⁺

473.361 8

24.54

-1.6

0.414 263 797

Triterpenoids

Alisol B 23-acetate

C₃₂H₅₀O₅

[M+H]⁺

515.372 9

26.89

-0.3

0.934 831 778

Triterpenoids

Pachymic acid

C₃₃H₅₂O₅

[M+H]⁺

529.389

27.24

-2.1

0.838 718 934

Triterpenoids

100

Dehydrotumulosic acid

C₃₁H₄₈O₄

[M-H]^-

483.347 4

21.05

-1.3

0.417 753 099

Triterpenoids

101

Soyasaponin Ⅰ

C₄₈H₇₈O₁₈

[M+H]⁺

943.525 7

15.18

-0.4

0.857 762 868

Triterpenoids

102

Alisol C monoacetate

C₃₂H₄₈O₆

[M+H]⁺

529.351 9

18.62

-0.8

0.867 880 506

Triterpenoids

103

Deacetylaspe rulosidic acid

C₁₆H₂₂O₁₁

[M-H]^-

389.108 1

5.98

-2.0

0.269 451 775

Monoterpenoids

104

Geniposidic acid

C₁₆H₂₂O₁₀

[M-H]^-

373.113 5

4.17

-1.3

0.304 645 953

Monoterpenoids

105

Asperulosidic acid

C₁₈H₂₄O₁₂

[M-H]^-

431.118 6

4.09

-2.2

0.101 442 28

Monoterpenoids

106

Paeoniflorin

C₂₃H₂₈O₁₁

[M-H]^-

479.154 9

7.91

-2.1

0.323 834 32

Monoterpenoids

107

1-Deoxyeucommiol

C₉H₁₆O₃

[M-H]^-

171.102 7

12.46

0.3

0.662 489 502

Monoterpenoids

108

Curcumol

C₁₅H₂₄O₂

[M+H]⁺

237.184 6

17.44

-1.3

0.774 447 926

Sesquiterpenoids

109

Tussilagone

C₂₃H₃₄O₅

[M+H]⁺

391.247 7

23.89

-0.5

0.707 813 555

Sesquiterpenoids

110

Tussilagonone Ⅰ

C₂₁H₃₀O₃

[M+H]⁺

331.225 9

23.89

-2.5

0.756 772 017

Sesquiterpenoids

111

Rhmannioside D

C₂₇H₄₂O₂₀

[M-H]^-

685.219 7

3.31

-0.5

0.527 295 014

Iridoid ether terpenoids

112

Loganin

C₁₇H₂₆O₁₀

[M-H]^-

435.150 1

6.98

-1.6

0.296 663 386

Iridoid ether terpenoids

113

Morroniside

C₁₇H₂₆O₁₁

[M-H]^-

451.144 9

5.68

-1.9

0.590 946 13

Iridoid ether terpenoids

114

Rehmaglutin C

C₉H₁₂O₅

[M-H]^-

199.061 2

2.45

1.8

0.516 482 859

Iridoid ether terpenoids

115

Cornuside

C₂₄H₃₀O₁₄

[M-H]^-

541.155 5

10.26

-1.4

0.354 616 954

Iridoid ether terpenoids

116

Corchorifatty acid F

C₁₈H₃₂O₅

[M-H]^-

327.217 1

13.53

-1.7

0.786 039 928

Lipids

117

Ricinoleic acid

C₁₈H₃₄O₃

[M-H]^-

297.243 3

22.04

-0.8

0.550 315 664

Lipids

118

Pinellic acid

C₁₈H₃₄O₅

[M-H]^-

329.233 2

14.12

-0.4

0.721 863 101

Lipids

119

LPE(16∶0/0∶0)

C₂₁H₄₄NO₇P

[M-H]^-

452.277 4

19.7

-1.9

0.721 493 382

Lipids

120

LPE(18∶2/0∶0)

C₂₃H₄₄NO₇P

[M-H]^-

476.277 5

18.88

-1.6

0.505 611 084

Lipids

121

LPE(18∶1/0∶0)

C₂₃H₄₆NO₇P

[M-H]^-

478.293 1

20.55

-1.7

0.461 280 467

Lipids

122

LPE(18∶0/0∶0)

C₂₃H₄₈NO₇P

[M-H]^-

480.308 6

23.27

-2.1

0.693 995 443

Lipids

123

LPG(16∶0/0∶0)

C₂₂H₄₅O₉P

[M-H]^-

483.271 9

22.98

-1.9

0.340 580 812

Lipids

124

LPG(18∶2/0∶0)

C₂₄H₄₅O₉P

[M-H]^-

507.271 3

21.36

-3.1

0.627 412 531

Lipids

125

LPS(18∶2/0∶0)

C₂₄H₄₄NO₉P

[M-H]^-

520.266 2

19.24

-3.7

0.898 876 786

Lipids

126

LPI(16∶0/0∶0)

C₂₅H₄₉O₁₂P

[M-H]^-

571.288 2

20.5

-1.2

0.206 639 203

Lipids

127

LPI(18∶2/0∶0)

C₂₇H₄₉O₁₂P

[M-H]^-

595.287 8

19.44

-1.8

0.532 155 138

Lipids

128

Monopalmitin

C₁₉H₃₈O₄

[M+H]⁺

331.284 4

27.57

0.4

0.992 098 489

Lipids

129

1,1'-Oxybis[3-(octyloxy)propan-2-ol]

C₂₂H₄₆O₅

[M+NH₄]⁺

408.368 3

27.95

-0.2

0.909 218 712

Lipids

130

2,3-Dihydroxypropyl(9Z,12Z)-9,12-octadecadieno-
ate-hexose-hexose-hexose

C₃₉H₆₈O₁₉

[M-H]^-

858.468 9

17.7

-0.4

0.351 185 671

Lipids

131

Glyceryl linolenate

C₂₁H₃₆O₄

[M+H]⁺

353.268 3

24.55

-0.9

0.189 936 191

Lipids

132

Gingerglycolipid B

C₃₃H₅₈O₁₄

[M+NH₄]⁺

696.415 6

18.7

-1.2

0.423 330 161

Lipids

133

2,3-Dihydroxypropyl 9,12-octadecadienoate

C₂₁H₃₈O₄

[M+H]⁺

355.284

26.34

-0.8

0.964 546 464

Lipids

136

LPC(16∶2/0∶0)

C₂₄H₄₈NO₇P

[M+H]⁺

494.323 2

18.22

-1.8

0.721 956 281

Lipids

137

LPC(16∶1/0∶0)

C₂₄H₅₀NO₇P

[M+H]⁺

496.339 8

19.84

0.766 730 442

Lipids

138

LPC(18∶3/0∶0)

C₂₆H₄₈NO₇P

[M+H]⁺

518.323 6

17.93

-0.9

0.424 065 534

Lipids

139

LPC(18∶1/0∶0)

C₂₆H₅₂NO₇P

[M+H]⁺

522.355 1

20.72

-0.5

0.872 106 877

Lipids

140

LPC(18∶0/0∶0)

C₂₆H₅₄NO₇P

[M+H]⁺

524.370 1

23.52

-1.8

0.459 927 006

Lipids

141

Palmitic acid

C₁₆H₃₂O₂

[M-H]^-

255.232 9

23.34

-0.3

0.887 594 43

Lipids

142

Gingerglycolipid B

C₃₄H₆₀O₁₆

[M-H]^-

723.382

18.69

-2.6

0.501 518 02

Lipids

143

LPC(18∶2/0∶0)

C₂₆H₅₀NO₇P

[M-H]^-

520.339 6

18.99

-0.4

0.257 398 697

Lipids

144

Fumaric acid

C₄H₄O₄

[M-H]^-

115.003 9

1.05

7.6

0.120 860 274

Organic acids

145

L-Malic acid

C₄H₆O₅

[M-H]^-

133.015 3

1.05

8.1

0.019 400 806

Organic acids

146

Citric acid

C₆H₈O₇

[M+H]⁺

191.020 4

1.65

3.6

0.027 185 801

Organic acids

147

2-Hydroxyhexadecanoic acid

C₁₆H₃₂O₃

[M-H]^-

271.227 8

26.19

-0.2

0.224 741 182

Organic acids

148

Linoelaidic acid

C₁₈H₃₂O₂

[M-H]^-

279.233

27.84

0.3

0.764 175 486

Organic acids

149

9-Hydroxy-10,12-octadecadienoic acid

C₁₈H₃₂O₃

[M-H]^-

295.228 1

20.72

0.8

0.133 142 847

Organic acids

150

(5Z,8Z,11Z,14Z)-Eicosatetraenoic acid

C₂₀H₃₂O₂

[M-H]^-

303.232 5

27.62

-1.5

0.625 469 044

Organic acids

151

13-Hpode

C₁₈H₃₂O₄

[M-H]^-

311.222 7

16.88

-0.2

0.930 670 872

Organic acids

152

(12Z)-9,10-Dihydroxyoctadec-12-enoic acid

C₁₈H₃₄O₄

[M-H]^-

313.238 3

17.96

-0.6

0.583 111 717

Organic acids

153

4-Pyranoxy-3-benzoic acid

C₁₄H₁₈O₉

[M-H]^-

329.087 6

4.09

-0.5

0.207 596 588

Organic acids

154

Azelaic acid

C₉H₁₆O₄

[M-H]^-

187.097 6

10.66

2.5

0.111 505 24

Organic acids

155

2-Phenylbutyric acid

C₁₀H₁₂O₂

[M+H]⁺

165.091

8.59

0.1

0.009 335 515

Organic acids

156

(9Z,11Z,13E,15E)-octadecatetraenoic acid

C₁₈H₂₈O₂

[M+H]⁺

277.216

21.38

-0.6

0.697 153 091

Organic acids

157

Vaccenic acid

C₁₈H₃₄O₂

[M+H]⁺

283.262 8

26.59

-1.2

0.811 806 566

Organic acids

158

α-Dimorphecolic acid

C₁₈H₃₂O₃

[M+H]⁺

297.242 2

23.68

-0.7

0.322 615 621

Organic acids

159

9-Hpode

C₁₈H₃₂O₄

[M+H]⁺

313.236 8

16.87

-1.6

0.291 599 119

Organic acids

160

(Dimethyl N-(tert-butoxycarbonyl)-L-glutamate
[(ethoxyacetyl)amino ]-3-methyl-5-oxop-
entanoic acid

C₁₂H₂₁NO₆

[M-H]^-

276.144 2

2.31

0.951 189 071

Organic acids

161

3β,16α-Dihydroxylanosta-7,9(11),24-trien-
21-oic acid

C₃₀H₄₆O₄

[M+H]⁺

471.347

14.72

-0.4

0.979 312 061

Organic acids

162

2-Hydroxyheptanedioic acid

C₇H₁₂O₅

[M-H]^-

175.061 3

5.65

0.5

0.343 126 628

Organic acids

163

8-Acetylharpagide

C₁₇H₂₆O₁₁

[M-H]^-

405.139 3

5.7

-2.4

0.472 017 347

Phenylpropanoids

164

3,4-Dihydroxyhydrocinnamic acid

C₉H₁₀O₄

[M-H]^-

181.050 8

5.13

0.8

0.548 886 902

Phenylpropanoids

165

Cistantubuloside C1

C₃₅H₄₆O₂₁

[M-H]^-

801.248 1

6.72

2.8

0.013 884 882

Phenylpropanoids

166

4-O-β-Glucopyranosyl-cis-coumaric acid

C₁₅H₁₈O₈

[M-H]^-

325.092 7

6.12

-0.7

0.911 876 564

Phenylpropanoids

167

Dihydroferulic acid

C₁₀H₁₂O₄

[M-H]^-

195.065 8

8.6

-2.3

0.020 265 259

Phenylpropanoids

168

Ferulic acid

C₁₀H₁₀O₄

[M-H]^-

193.051

16.32

1.7

0.400 994 353

Phenylpropanoids

169

Ethyl 3-(3,4-dihydroxyphenyl)acrylate

C₁₁H₁₂O₄

[M-H]^-

207.066 3

7.26

0.3

0.029 717 781

Phenylpropanoids

170

Neochlorogenic acid

C₁₆H₁₈O₉

[M-H]^-

353.087 8

6.08

-0.1

0.513 867 144

Phenylpropanoids

171

Cistanoside F

C₂₁H₂₈O₁₃

[M-H]^-

487.145

5.28

-1.6

0.070 381 801

Phenylpropanoids

172

Isochlorogenic acid A

C₂₅H₂₄O₁₂

[M-H]^-

515.119 8

9.82

0.5

0.333 363 53

Phenylpropanoids

173

Kankanose

C₂₇H₃₈O₁₈

[M-H]^-

649.198 6

4.71

0.1

0.006 940 804

Phenylpropanoids

174

Tangshenoside Ⅰ

C₂₉H₄₂O₁₈

[M-H]^-

677.232 6

7.86

0.577 202 44

Phenylpropanoids

175

Nomilin glucoside

C₃₄H₄₆O₁₅

[M-H]^-

693.276

11.15

0.627 140 342

Phenylpropanoids

176

Echinacoside

C₃₅H₄₆O₂₀

[M-H]^-

785.250 9

7.72

-0.1

0.258 817 703

Phenylpropanoids

177

Tubuloside A

C₃₇H₄₈O₂₁

[M-H]^-

827.262 7

9.05

1.4

0.511 030 677

Phenylpropanoids

178

Chlorogenic acid

C₁₆H₁₈O₉

[M+H] ^-

355.102 1

6.07

-0.6

0.373 974 476

Phenylpropanoids

179

Butylidenephthalide

C₁₂H₁₂O₂

[M+H]⁺

189.091

18.7

-0.5

0.152 153 509

Phenylpropanoids

180

Corylidin

C₂₀H₁₆O₇

[M-H]^-

369.096 8

12.87

-0.1

0.589 375 972

Phenylpropanoids

181

Coumarin

C₉H₆O₂

[M+H]⁺

147.043 9

10.62

-1

0.962 233 706

Phenylpropanoids

182

Formononetin-7-O-Glc-6″-O-malonate

C₂₅H₂₄O₁₂

[M-H]^-

517.133 8

12.44

-0.5

0.904 608 249

Phenylpropanoids

183

Psoralen

C₁₁H₆O₃

[M+H]⁺

187.039 0,

13.66

0.1

0.769 122 625

Coumarins

184

Pinoresinol diglucoside

C₃₂H₄₂O₁₆

M+HCOO-

727.245

7.53

0.6

0.426 857 99

Lignans

185

Hexadecanamide

C₁₆H₃₃NO

[M+H]⁺

256.263 3

26.87

-0.8

0.729 383 707

Amides

186

Oleamide

C₁₈H₃₅NO

[M+H]⁺

282.279 2

27.5

0.3

0.524 719 555

Amides

187

Stearamide

C₁₈H₃₇NO

[M+H]⁺

284.295 1

25.18

0.9

0.840 967 546

Amides

188

Feruloyltyramine

C₁₈H₁₉NO₄

[M-H]^-

314.138 5

11.98

-0.7

0.493 537 091

Amides

189

Citrusin Ⅲ

C₃₆H₅₃N₇O₉

[M+H]⁺

728.396 6

12.76

-1.6

0.547 924 722

Alkaloids

190

Pipecolate

C₆H₁₁NO₂

[M-H]^-

130.086 8

1.01

4.4

0.819 882 466

Alkaloids

191

Stachydrine

C₇H₁₃NO₂

[M+H]⁺

144.102 1

1.4

0.210 898 888

Alkaloids

192

1H-Indole-3-carboxaldehyde

C₉H₇NO

[M+H]⁺

146.06

5.04

0.4

0.788 472 134

Alkaloids

193

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-hydroxy-
ethenyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

C₁₂H₁₅N₂O₅

[M+H]⁺

268.104 3

2.45

-4.1

0.967 668 817

Alkaloids

194

Codonopsine

C₁₄H₂₁NO₄

[M+H]⁺

268.154

4.03

0.1

0.967 668 817

Alkaloids

195

Palmitoylethanolamide

C₁₈H₃₇NO₂

[M+H]⁺

300.289 5

25.48

-0.7

0.900 316 22

Alkaloids

196

α-Linolenoylethanolamide

C₂₀H₃₅NO₂

[M+H]⁺

322.273 8

21.71

-0.7

0.972 763 349

Alkaloids

197

1,4-Anhydro-1-[ 5-carbamoyl-1-(4-nitrophenyl)-
1H-pyrazol-3-yl]pentitol

C₁₅H₁₆N₄O₇

[M-H]^-

365.105 6

1.13

-9.8

0.801 497 626

Alkaloids

198

Synephrine

C₉H₁₃NO₂

[M+H]⁺

168.101 6

1.54

-2

0.082 643 924

Alkaloids

199

5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-
carboxylic acid

C₁₀H₁₃NO₄

[M-H]^-

210.077 6

6.92

1.9

0.586 983 694

Alkaloids

200

Betaine

C₅H₁₁NO₂

[M+H]⁺

118.087 2

0.93

7.1

0.427 637 976

Alkaloids

201

Trigonelline

C₇H₇NO₂

[M-H]^-

138.055 2

0.97

1.7

0.583 310 325

Alkaloids

202

N-(benzylidene) methylamine

C₈H₉N

[M+H]⁺

120.081 6

3.43

6.5

0.885 747 864

Amines

203

3-Hydroxypropyl palmitate Glc-glucosamine

C₃₁H₆₁O₁₄N

[M+H]⁺

672.416 3

19.5

-0.2

0.679 209 053

Amines

204

2,2'-(Tetradecylimino)diethanol

C₁₈H₃₉NO₂

[M-H]^-

302.304 8

17.07

-1.9

0.251 742 154

Amines

205

Lauryldiethanolamine

C₁₆H₁₃N₅O₄

[M-H]^-

274.273 9

15.39

-0.5

0.146 082 422

Amines

206

Hesperitin

C₁₆H₁₄O₆

[M-H]^-

303.086

10.42

-1

0.458 197 7

Phenols

207

Catechol

C₆H₆O₂

[M-H]^-

109.030 5

5.54

9.2

0.196 752 914

Phenols

208

Pyrogallol

C₆H₆O₃

[M-H]^-

125.025

2.93

4.6

0.964 650 377

Phenols

209

Salicylic acid

C₇H₆O₃

[M-H]^-

137.024 8

5.66

2.9

0.001 327 028

Phenols

210

Coumaric acid

C₉H₈O₃

[M-H]^-

163.040 4

8.48

3.1

0.658 657 199

Phenols

211

Gallic acid

C₇H₆O₅

[M-H]^-

169.015 1

2.93

4.8

0.600 680 67

Phenols

212

Fructose

C₆H₁₂O₆

[M-H]^-

179.056

0.93

2.1

0.014 045 551

Carbohydrates

213

Sucrose

C₁₂H₂₂O₁₁

[M+NH₄]⁺

360.15

1.08

-0.3

0.140 826 023

Carbohydrates

214

Melezitose

C₁₈H₃₂O₁₆

[M-H]^-

527.158

0.89

-0.4

0.738 797 797

Carbohydrates

215

Isoleucine

C₆H₁₃NO₂

[M+H]⁺

132.102

2.26

0.095 074 537

Amino acids

216

Pantothenate

C₉H₁₇NO₅

[M+H]⁺

220.118

3.86

-1.3

0.503 469 07

Amino acids

217

Proline

C₅H₉NO₂

[M-H]^-

116.0717

0.98

9.4

0.353 104 182

Amino acids

218

Arginine

C₆H₁₄N₄O₂

[M-H]^-

175.118 9

0.89

-0.2

0.115 780 865

Amino acids

219

(S)-2-[(tert-Butoxycarbonyl)amino]-5-methoxy-
5-oxopentanoic acid

C₁₁H₁₉NO₆

[M-H]^-

262.128 3

1.02

-0.9

0.864 101 883

Amino acids

221

N-[(Dodecyloxy) carbonyl] valine

C₁₈H₃₅NO₄

[M+H]⁺

330.263 8

16.73

-0.1

0.260 940 661

Amino acids

222

Phenylalanine

C₉H₁₁NO₂

[M+H]⁺

164.072 3

3.41

3.6

0.855 272 645

Amino acids

223

Tyrosine

C₉H₁₁NO₃

[M-H]^-

180.067

2.23

0.996 878 993

Amino acids

224

Tryptophan

C₁₁H₁₂N₂O₂

[M-H]^-

203.082 8

5.02

1.2

0.807 044 865

Amino acids

225

N-Acetyl-L-phenylalanine

C₁₁H₁₃NO₃

[M-H]^-

206.082

8.32

1.3

0.266 300 695

Amino acids

226

Guanosine

C₁₀H₁₃N₅O₅

[M-H]^-

284.099

2.69

0.2

0.229 296 796

Nucleotides

227

Uridine

C₉H₁₂N₂O₆

[M-H]^-

243.062 5

2.11

0.8

0.509 658 483

Nucleotides

228

Menthyl salicylate

C₁₇H₂₄O₃

[M-H]^-

277.179 8

23.9

-0.2

0.923 646 32

Esters

229

Senkyunolide F

C₁₂H₁₄O₃

[M-H]^-

207.101 5

11.11

-0.3

0.383 971 144

Esters

230

Senkyunolide K

C₁₂H₁₆O₃

[M-H]^-

209.116 8

9.86

-2.1

0.322 799 674

Esters

231

Senkyunolide I

C₁₂H₁₆O₄

[M-H]^-

225.111 5

19.45

-2.9

0.680 484 318

Esters

232

Senkyunolide B

C₁₂H₁₂O₃

[M-H]^-

203.071 4

16.01

0.2

0.259 792 506

Esters

233

(E)-Ligustilide

C₁₂H₁₄O₂

[M+H]⁺

191.107

18.59

1.5

0.352 615 811

Esters

234

Senkyunolide D

C₁₂H₁₄O₄

[M-H]^-

221.082

15.47

0.5

0.401 760 134

Esters

235

Phosphatidylethanolamine

C₂₃H₄₆NO₇P

[M-H]^-

480.308 5

20.55

0.1

0.210 561 275

Esters

236

Di-n-butyl phthalate

C₁₆H₂₂O₄

[M-H]^-

279.159

23.41,

-0.4

6.954 59E-06

Esters

237

(E)-β-Farnesene

C₁₅H₂₄

[M+H]⁺

205.194 9

22.22

-0.9

0.095 843 292

Other categories

238

Hydroxymethylfurfural

C₆H₆O₃

[M+H]⁺

127.039 6

3.65

5.1

0.195 916 46

Other categories

239

Phthalic anhydride

C₈H₄O₃

[M+H]⁺

149.023 7

23.42

2.5

6.549 21E-07

Other categories

240

3-Methoxy-4-hydroxystyrene

C₉H₁₀O₂

[M+H]⁺

151.075

7.9

-0.8

0.609 326 278

Other categories

241

Senkyunolide A

C₁₂H₁₆O₂

[M+H]⁺

193.122

17.15

-0.3

0.067 823 511

Other categories

242

Atractylenolide Ⅵ

C₁₅H₂₂

[M+H]⁺

203.179 2

21.35

-1

0.690 528 944

Other categories

243

Senkyunolide J

C₁₂H₁₈O₄

[M+H]⁺

227.128

9.86

-0.9

0.782 042 616

Other categories

244

Astrapterocarpan

C₁₇H₁₆O₅

[M-H]^-

301.107 2

15.26

0.4

0.555 449 486

Other categories

245

3,6,9,12,15,18,21-Heptaoxapentatriacontan-1-ol

C₂₈H₅₈O₈

[M-H]^-

540.446 6

27.7

-0.8

0.634 627 555

Other categories

246

Methanol caprylate caproate valerate

C₂₀H₃₆O₇

[M+H]⁺

389.254 9

12.95

3.8

0.576 738 853

Other categories

247

Gingerglycolipid A

C₃₃H₅₆O₁₄

[M-H]^-

694.400 2

17.7

-1

0.272 901 678

Other categories

248

1-Eicosapentaenoyl-sn-glycerol-3-phosphocholine

C₂₈H₄₈NO₇P

[M-H]^-

542.321 5

18.99

-4.8

0.851 396 593

Other categories

249

Pentaethylene glycol tetradecyl ether

C₂₄H₅₀O₆

[M+NH₄]⁺

452.394 3

27.88

-0.7

0.179 052 968

Other categories

250

Hexaethylene glycol monododecyl ether

C₂₄H₅₀O₇

[M+NH₄]⁺

468.388 8

24.59

-1.5

0.025 895 825

Other categories

251

Calycosin-7-O-Glc-6″-O-acetate

C₂₄H₂₄O₁₁

[M-H]^-

489.138 9

11.34

-0.4

0.456 767 434

Other categories

252

Hexapolyethylene glycol monotetradecyl ether

C₂₆H₅₄O₇

[M+NH₄]⁺

496.420 9

27.79

0.2

0.382 021 212

Other categories

253

3,6,9,12,15,18,21-Heptaoxatritriacontan-1-ol

C₂₆H₅₄O₈

[M+NH₄]⁺

512.415 3

24.46

-0.8

0.002 610 917

Other categories

254

2,3-Dihydroxypropyl(9Z,12Z)-9,12-octadecadieno-
ate-hexose

C₂₇H₄₈O₉

[M+NH₄]⁺

534.363 2

21.05

-0.8

0.287 177 325

Other categories

255

1-Arachidonoyl-sn-glycero-3-phosphocholine

C₂₈H₅₀NO₇P

[M+H]⁺

544.377 1

20.72

-5

0.507 860 811

Other categories

256

Dodecyloctaethyleneglycol monoether

C₂₈H₅₈O₉

[M+NH₄]⁺

556.44 11

24.35

-1.5

0.001 678 312

Other categories

257

Gingerglycolipid C

C₃₃H₆₀O₁₄

[M+H]⁺

698.431 5

20.27

-0.8

0.692 878 042

Other categories

258

1-[(2S,3R)-3-decoxy-1-[1-(1,3-dihydroxybutan-
2-yloxy)-2,2-dihydroxyethoxy]-6-[3,4,5-trihydr-
oxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]
oxy-4-methoxypentane-1,2,3,5-tetrol

C₃₄H₆₈O₁₉

[M+H]⁺

781.441 1

26.67

-2.1

0.708 163 533

Other categories

259

22β-Acetoxyglycyrrhizin

C₄₄H₆₄O₁₈

[M+H]⁺

881.416 3

13.37

-0.3

0.619 314 079

Other categories

260

20-Hydroxyecdysone

C₂₇H₄₄O₇

[M+HCOO]^-

525.306 9

9.07

-1.6

0.555 653 838

Other categories

261

Angelicin

C₁₁H₆O₃

[M+H]⁺

187.038 8

13.95

-0.7

0.851 842 958

Coumarins

262

Sipeimine

C₂₇H₄₃NO₃

[M+H]⁺

430.332

9.65

0.2

0.648 147 373

Alkaloids

263

Ruscogenin

C₂₇H₄₂O₄

[M+H]⁺

431.316

17.68

-0.1

0.959 568 05

Other categories

264

Umbelliferone

C₉H₆O₃

[M+H]⁺

163.039 1

6.06

0.8

0.931 609 371

Coumarins

265

Atractylenolide Ⅲ

C₁₅H₂₀O₃

[M+H]⁺

249.148 3

17.01

-1.1

0.138 611 166

Sesquiterpenoids

No.	Compound	P value	Fc value
1	Ethyl 3-(3,4-dihydroxy phenyl)acrylate	0.029 717 781	1.36±0.46
2	Dihydroferulic acid	0.020 265 259	1.23±0.32
3	L-Malic acid	0.019 400 806	1.14±0.17
4	Kankanose	0.006 940 804	1.30±0.33
5	Salicylic acid	0.001 327 028	1.53±0.28
6	Zingibroside R1	0.003 768 491	1.57±0.29
7	D-Fructose	0.014 045 551	1.13±0.16
8	Dodecylheptaglycol	0.002 610 917	0.81±0.13
9	Lauryl hexaethoxylate	0.025 895 825	0.89±0.12
10	Dodecyloctaethyleneglycol ether	0.001 678 312	0.90±0.09
11	Citric acid	0.027 185 801	1.11±0.14
12	Cistantubuloside C1	0.013 884 882	1.27±0.34
13	Betaine	00.042 763 798	0.93±0.30

No.

Compound

P value

Fc value

Ethyl 3-(3,4-dihydroxy phenyl)acrylate

0.029 717 781

1.36±0.46

Dihydroferulic acid

0.020 265 259

1.23±0.32

L-Malic acid

0.019 400 806

1.14±0.17

Kankanose

0.006 940 804

1.30±0.33

Salicylic acid

0.001 327 028

1.53±0.28

Zingibroside R1

0.003 768 491

1.57±0.29

D-Fructose

0.014 045 551

1.13±0.16

Dodecylheptaglycol

0.002 610 917

0.81±0.13

Lauryl hexaethoxylate

0.025 895 825

0.89±0.12

Dodecyloctaethyleneglycol ether

0.001 678 312

0.90±0.09

Citric acid

0.027 185 801

1.11±0.14

Cistantubuloside C1

0.013 884 882

1.27±0.34

Betaine

00.042 763 798

0.93±0.30