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. 2025 Jan 4;20:6. doi: 10.1186/s13020-024-01052-3

Table 1.

Chemical constituents identification of JWXS in positive and negative ion mode

No Rt (min) Ion Mode Molecular Formula Theoretical value ( m/z) Caculated value ( m/z) Error (ppm) Characteristic ion peak of MSn Identifification Compound Source
1 1.01  +  C11H14N2 175.1229 175.1195 1.90 60.0556,70.0652,116.0711 Gramine A
2 1.05  +  C6H14N4O2 175.1190 175.1182 −4.07 112.08636,116.07010,130.09695,158.09181 Arginine C, D
3 1.08 − C6H12O6 179.0550 179.0559 5.17 131.0352,143.0351,161.0453 D-Sucrose B
4 1.12F  +  C9H13NO2 168.1019 168.1020 0.39 91.0541,107.0491,135.0680 Synephrine C
5 1.13F − C7H12O6 191.0550 191.0557 3.80 85.0295,127.0401,173.0453 Quinic acid D
6 1.27  +  C12H22O11 343.1235 343.1219 − 4.66 145.04869,163.05914 Isomaltose A
7 1.48 − C6H8O7 191.0186 191.0194 3.93 111.0089 Isocitric acid D
8 2.55F − C6H8O7 191.0186 191.0193 3.62 111.0089,173.0092 Citric acid D
9 3.55  +  C6H13NO2 132.1019 132.1021 1.55 86.0965,115.0757 L-Leucine B
10 3.79 − C19H24O4 315.1591 315.1590 2.76 147.0816,163.0763,297.1492 1,7-Bis(4-hydroxyphenyl)−3,5-heptanediol C
11 3.8  +  C10H13N5O4 268.1040 268.1042 0.71 136.0624,152.0584 Adenosine A
12 3.92  +  C9H13NO 152.1069 152.1072 1.44 103.0542,121.0652 N-methyltyramine A
13 3.97  +  C10H15NO 166.1226 166.1229 1.80 91.0542,103.0543,121.0650 Hordenine A
14 4.17 − C6H6O3 127.0390 127.0392 1.73 99.0440,109.0287 Phloroglucinol D
15 4.20  +  C9H11NO2 166.0863 166.0865 1.23 103.0545,120.0814 Phenylalanine A,B
16 4.37 − C9H17NO5 218.1023 218.1026 1.24 88.0403,146.0820 D-Pantothenic Acid B
17 4.45 − C8H8O4 167.0339 167.0347 5.12 93.0346,123.0460 Vanillic acid B
18 4.56F − C16H18O9 353.0867 353.0865 − 0.62 135.0453,179.0452,191.0564 Chlorogenic acid D
19 4.58  +  C14H20N4O3 291.1463 291.1452 0.22 85.0295,119.0503 Coumaroyl-hydroxyagmatine A
20 4.61  +  C16H24N4O5 353.1819 353.1829 2.67 336.1670 Sinapoyl-hydroxyagmatine A
21 4.74  +  C15H22N4O4 323.1714 323.1718 1.42 145.0289,177.0555,305.1625 Feruloyl-hydroxyagmatine A
22 4.75  +  C14H20N2O3 265.1547 265.1551 1.59 177.0553,248.1293 Feruloyl putrescine A
23 4.79  +  C27H30O16 611.1607 611.1612 0.87 Lucenin-2 C
24 4.87  +  C14H20N4O2 277.1659 277.1653 1.29 147.0443,217.1337 p-Coumaroylagmatine A
25 4.89 − C16H18O9 353.0867 353.0868 0.23 135.0450,191.0556 4-Dicaffeoylquinic Acid D
26 4.95  +  C27H30O15 595.1657 595.1664 1.06 457.1158,529.1376,577.1587 Kaempferol-3-O-glucose-rhamnoside D
27 5.01  +  C15H22N4O3 307.1765 307.1769 1.44 177.0562,290.1539 Sinapoyl agmatine A
28 5.03 − C27H30O15 593.1501 593.1491 − 1.66 325.0728,353.0682,383.0791,473.1111,503.1212 Vicenin-2 C
29 5.03 − C27H30O15 593.1501 593.1491 −1.66 285.0401,353.0682,383.0791,473.1111,503.1212 Lonicerin C
30 5.03 − C27H30O15 593.1512 593.1481 − 3.32 353.0682383.0791,473.1111 Saponarin A
31 5.03 − C11H12O6 239.0550 239.0557 2.91 149.0608,177.0557,179.0348 Eucomic acid B
32 5.23 − C26H28O14 563.0395 563.1395 0.00 353.0681,383.0791,473.1109,503.1210 Vitexin-O-xyloside/Apiin C,D
33 5.24 − C9H8O4 179.0338 179.0347 4.61 135.0452 Caffeic acid D
34 5.44F  +  C27H30O16 611.1607 611.1592 − 2.42 Rutin C,D
35 5.44 − C27H32O15 595.1657 595.1650 − 1.29 287.0573,433.1509,549.2939 Eriocitrin/Neoeriocitrin C
36 5.52 − C27H34O15 597.1814 597.1818 0.61 Phloretin-3',5'-di-C-glucoside C
37 5.55  +  C26H30O8 471.2013 471.2021 1.58 Limonin isomer C
38 5.61F  +  C15H10O7 303.0499 303.0544 1.62 275.0565,285.1253 Quercetin B,D,E
39 5.67 − C21H18O12 463.0871 463.0886 − 1.06 151.0039,287.0562,301.0357 Hyperoside D
40 5.69 − C21H20O11 447.0922 447.0897 − 5.52 Orientin C
41 5.71  +  C22H22O11 463.1235 463.1241 1.21 257.0929,343.0826,367.0826,445.1144 Diosmetin /Chrysoeriol-C-glucoside C
42 5.83  +  C28H32O16 625.1763 625.1768 0.81 317.0675,463.1257, 479.1214 Diosmetin-6,8-di-C-glucoside[chrysoeriol-6,8-di-C-glucoside] C
43 5.89  +  C28H34O15 609.1814 609.1793 − 3.51 286.0493,301.0724,463.1260 Hesperidin C
44 5.96  +  C29H32O17 653.1712 653.1717 0.71 332.0544,347.0780,455.0992 Limocitrin-3-OHMG-β-glucoside C
45 5.97  +  C22H22O11 463.1235 463.1236 0.31 255.2122,273.2227,319.2286,427.2502 Diosmetin /Chrysoeriol-C-glucoside C
46 6.02 − C34H48O16 711.2859 711.2849 − 1.34

Nomilinic acid

Glucoside

 C
47 6.09 − C34H46O15 693.2752 639.2739 − 1.97 Nomilin glucoside C
48 6.29F  +  C28H34O15 609.1814 609.1785 − 4.71 301.0727 Neohesperidin C
49 6.33 − C20H24O9 407.1336 407.1333 − 0.81 245.0823,325.2018 Anisodamine saponin A D
50 6.43  +  C25H35O6N5 502.2660 502.2662 0.46 233.1295,261.1246278.1513,361.1890,389.1840,457.2466,474.2731,484.2573 Pseudostellarin A E
51 6.43  +  C28H34O14 595.2021 595.2025 0.64 287.0929,397.1301,433.1514,449.1468,541.1730 Poncirin C
52 6.48  +  C32H38O17 695.2182 695.2188 0.83 359.0758,389.1260 Pentamethoxyflavone-3-O-HMG-β-glucoside C
53 6.49  +  C32H38O18 711.2131 711.2134 0.49 375.0731,377.0886,405.1203 Monohydroxy-pentamethoxyflavonol-3-O-HMG-β-glucoside C
54 6.55 − C19H24O4 315.1591 315.1597 1.95 121.0659,149.0609 Hannokinol B
55 6.60  +  C31H36O18 697.1974 697.1982 1.06 343.0467,361.0577,376.0809,391.1050 7, 4-dihydroxy-5, 6, 8, 3-tetrame-thoxyflavonol-3-O-HMG-β-glucoside C
56 6.66  +  C33H46N8O8 683.3511 683.3517 0.90 342.1829,513.2473,626.3335,665.3439 Pseudostellarin B E
57 6.67  +  C36H53N7O9 728.3978 728.3983 0.77 502.2325,615.3173,700.4075,710.3904 Citrusin III C
58 6.81  +  C27H32O14 581.1865 581.1874 1.65 419.1366 Narirutin C
59 6.86  +  C33H40O18 725.2287 725.2298 1.46 223.0607,389.0894,419.1366 Naringin-3-O—(3-hydroxy-3-methylglutarate)—glucoside C
60 6.93  +  C32H38O18 711.2131 711.2141 1.35 375.0736,377.0885,405.1200 monohydroxy-pentamethoxyflavonol-3-O-HMG-β-glucoside C
61 7.01  +  C40H58N8O8 779.4450 779.4462 1.53 377.2575,405.2525,552.3218,751.4553 Heterophyllin B E
62 7.09 − C18H32O5 327.2177 327.2175 2.66 171.1031,183.1394,211.1342,229.1449 9,10-dihydroxy-8-oxo-12-octadEcenoic acid A
63 7.11F  +  C27H32O14 581.1865 581.1874 1.55 419.1363 Naringin C
64 7.16  +  C34H53N7O9 704.3978 704.3987 1.32 514.3052,591.3180,668.3813,686.3915 Citrusin I C
65 7.21  +  C38H56O10N8 785.4192 785.4196 0.44 308.1984,438.3099,585.3816,629.3329,668.3436,767.4127 Pseudostellarin F E
66 7.23  +  C40H60N8O10 813.4505 813.4506 0.13 471.2974,629.3693,666.3212,795.4439 Pseudostellarin C E
67 7.29  +  C36H55N7O8 714.4185 714.4194 1.23 211.1451,324.2229 Pseudostellarin D E
68 7.32 − C18H34O5 329.2333 329.2331 2.64 211.1347,311.2233 Pinellic Acid A
69 7.41F  +  C16H14O6 301.0706 301.0714 2.38 164.0114,199.0401,242.0582,286.0479 Hesperetin C
70 7.49  +  C20H20O8 389.1231 389.1237 1.45 356.0911,361.0938,374.1017 Hydroxy-pentamethoxy flavonoid/Hydroxy-pentamethoxy flavonoid isomer C
71 7.53  +  C37H57N7O8 728.4341 728.4356 2.02 197.1300,310.2133,457.2837,514.3055,627.3903,710.4286 Heterophyllin A E
72 7.60  +  C20H20O7 373.1282 373.1287 1.37 315.0867,343.0837,358.1071 Isosinensetin C
73 7.65  +  C42H56N8O9 817.4243 817.4251 0.99 354.1464,419.1450,467.2302,781.4066,799.4177 Pseudostellarin G E
74 7.73  +  C20H20O8 389.1231 389.1231 0.04 328.0954,359.0779,374.1013 Hydroxy-pentamethoxy flavonoid/Hydroxy-pentamethoxy flavonoid isomer C
75 7.77  +  C45H67N9O9 878.5135 878.5129 − 0.65 301.2942,849.4865 Pseudostellarin E E
76 7.90  +  C21H22O8 403.1392 403.1387 1.18 165.0554,342.1114,373.0936,388.1173 5,6,7,3,4',5'-hexamethoxyflavone C
77 8.00  +  C20H22O7 375.1438 375.1439 0.16 357.1335 5-hydroxy-2- (3-hydroxy-4,5-dimethoxyphenyl) −7,8-dimethoxy-4H-1-benzopyran-4-one C
78 8.00  +  C19H18O6 343.1176 343.1183 1.88 181.0137,313.0723,328.0955 Tetramethoxyflavone C
79 8  +  C19H18O6 343.1176 343.1180 1.24 299.0927,313.0723,328.0955 5, 6, 7, 4'-tetramethoxyflavone C
80 8.08  +  C20H20O7 373.1282 373.1287 1.37 312.1008,343.0830,358.1063 Isosinensetin isomer C
81 8.10  +  C20H20O8 389.1231 389.1236 1.38 345.0986,359.0778,374.1014 Hydroxy-pentamethoxy flavonoid/Hydroxy-pentamethoxy flavonoid isomer C
82 8.10 − C15H16O3 243.1015 243.1021 2.30 122.0373,137.0608 batatasin III B
83 8.20  +  C35H48N6O7 665.3657 665.3665 1.11 330.1828,387.2048,534.2740,548.2899,647.3588 Heterophyllin D E
84 8.20  +  C26H30O8 471.2013 471.2020 1.33 Limonin C
85 8.25  +  C20H22O7 375.1438 375.1443 1.39 357.1335 5-hydroxy-2- (3-hydroxy-4,5-dimethoxyphenyl) −7,8-dimethoxy-4H-1-benzopyran-4-one C
86 8.38  +  C21H22O8 403.1394 403.1387 1.55 165.0555,327.0880,373.0936,388.1171 5,7,8,3,4',5'-hexamethoxyflavone C
87 8.39  +  C18H16O5 313.1070 313.1075 1.37 269.0821,285.0766,298.0844 5,7, 4'-trimethoxyflavone C
88 8.44  +  C20H20O7 373.1282 373.1287 1.45 312.1008,343.0831,358.1063 Sinensetin C
89 8.58F  +  C21H22O8 403.1393 403.1387 1.26 342.1115,355.0831,373.0938,388.1173 Nobiletin C
90 8.58  +  C19H18O6 343.1176 343.1182 1.68 282.0903,299.0930,328.0955 Tetramethoxyflavone isomer C
91 8.61 − C15H12O4 255.0652 255.0654 0.72 137.0244, 268.0377 Liquiritigenin B
92 8.86  +  C22H24O9 433.1493 433.1495 0.53 403.1047,418.1281 3,5,6,7,8,3',4-heptemethoxyfla-vone C
93 8.89  +  C22H24O9 433.1493 433.1495 0.53 385.0938,403.1045,418.1279 Heptamethoxyflavonoid C
94 9.03  +  C19H18O7 359.1125 359.1132 1.84 312.1013,326.0804,344.0883 monohydroxy-tet-ramethoxyflavone C
95 9.03  +  C20H20O7 373.1282 373.1287 1.45 312.1017,343.0840,358.1074 Tangeretin-pentamethoxyflavone C
96 9.10  +  C21H22O9 419.1337 419.1342 1.20 213.2284,279.2356,343.0834 Gardenin A isomer C
97 9.15 − C30H48O5 487.3418 487.3405 − 2.71 2,19-dihydroxyursolic acid D
98 9.22 − C18H34O4 313.2384 313.2369 − 1.26 277.2169,295.2274 9,10-dihydroxy-12Z-octadecenoic acid A
99 9.29  +  C19H18O7 359.1125 359.1132 1.84 301.0728,330.0756,344.0911 Hydroxy-tetramethoxyflavone/Hydroxytetramethoxyflavone isomer C
100 9.29  +  C20H20O8 389.1231 389.1241 − 0.83 253.1086,265.1085,361.0938,371.1510 Hydroxy-pentamethoxy flavonoid/Hydroxy-pentamethoxy flavonoid isomer C
101 9.42  +  C21H22O8 403.1394 403.1387 1.55 355.0828,373.0936,388.1169 Nobiletin isomer C
102 9.49  +  C20H20O8 389.1231 389.1241 2.61 132.1024,283.2643,359.0777,374.1013 Hydroxy-pentamethoxy flavonoid/Hydroxy-pentamethoxy flavonoid isomer C
103 9.78  +  C21H22O9 419.1337 419.1346 2.13 371.0785,389.0890,404.1122 Gardenin A C
104 10.00  +  C19H18O7 359.1125 359.1133 2.09 301.0720,329.0672,344.0908 Hydroxy-tetramethoxyflavone/Hydroxytetramethoxyflavone isomer C
105 12.8F − C30H48O3 455.3519 455.3502 − 3.98 Ursolic acid D

AHordei Fructus Germinatus.; BDioscoreae Rhizoma; CCitrus Reticulatae Pericarpium; DCrataegi Fructus; EPseudostellariae Radix

Fidentified by comparison with reference standards