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Table 2 Compounds identified from aerial part and root of three Bupleurum species

From: Comparison of chemical profiles between the root and aerial parts from three Bupleurum species based on a UHPLC-QTOF-MS metabolomics approach

Peak No. Identification tR (min) Molecular formula Molecular ions (m/z) (mass accuracy (ppm)) Fragments (m/z) BC BY BF
Root Aerial Root Aerial Root Aerial
1 Kaempferol-3-O-glucopyranoside-7-O-rhamnopyranoside 6.90 C27H30O15 593.1537 [M-H] (4.2) 431.1086 [M-H-(Glc-H2O)], 285.0458 [M-H-(Glc-H2O)-(Rha-H2O)] + +     
2 Rutin 7.03 C27H30O16 609.1439 [M-H] (−3.61) 1219.3206 [2 M–H], 300.0334 [M-H-(Glc-H2O)-(Rha-H2O)] + + + + + +
3 Isoquercitrin 7.30 C21H20O12 463.0871 [M-H] (−2.4) 300.2900 [M-H-(Glc-H2O)] + + + +   +
4 Kaempferitrin 7.67 C27H30O14 577.1589 [M-H] (4.5) 431.1079 [M-H-(Rha-H2O)], 285.0477 [M-H-2(Rha-H2O)] + + +    
5 Quercetin 3′-glucoside-7-acetat 7.84 C23H22O13 505.0992 [M-H] (−0.8) 300.0311 [M-2H-Acetyl-(Glc-H2O)] +    +   
6 Quercetin 3,7-diglucoside 9.05 C27H30O17 625.1433 [M-H] (3.7) 463.1016 [M-H-(Glc-H2O)] +    +   
7 Quercetin 4′-glucoside 9.89 C21H20O12 463.0884 [M-H] (0.4) 300.283 [M-H-(Glc-H2O)]- +      
8 Unknown 10.01 C42H66O15 809.4367 [M-H] (4.7) 855.4347 [M + HCOO] (−4.3) 647.3920 [M-H-(Glc-H2O)] +   +    
9 Rotundifolioside I/Rotundioside O 10.86 C47H76O16 895.5017 [M-H] (−4.9) / +      
10 Rotundioside N 11.23 C48H78O18 941.5142 [M-H] (2.87) 987.5146 [M + HCOO] (−2.43) 633.4307 [M-H-(Glc-H2O)-(Fuc-H2O)] +      
11 Hydroxy-SSa 12.27 C42H70O14 797.4646 [M-H] (−5.9) 843.4705 [M + HCOO] (−5.1) 635.4320 [M-H-(Glc-H2O)] +      
12 Hydroxy-SSd 12.67 C42H70O14 797.4656 [M-H] (−4.6)) 843.4711 [M + HCOO] (−4.4) 635.4365 [M-H-(Glc-H2O)] +   +    
13 Rotundioside W 13.12 C48H78O18 941.5195 [M-H] (8.5) 987.5156 [M + HCOO] (−1.4) 796.4688 [M-H- (Rha-H2O)] +      
14 Acetyl-hydroxy-SSa 13.22 C44H72O15 839.4793 [M-H] (−0.6) 885.4824 [M + HCOO] (−3.28)) 797.4801 [M-H-Acetyl]; 635.4276 [M-H-Acetyl-(Glc-H2O)] +      
15 Acetyl-hydroxy-SSd 13.29 C44H72O15 839.4777 [M-H] (−2.5) 885.4822 [M + HCOO] (−3.5) 797.4856 [M-H-Acetyl]; 635.4268 [M-H-Acetyl-(Glc-H2O)] +      
16 Malonyl-acetyl-hydroxy-SSa/Malonyl-acetyl-hydroxy-SSd 13.37 C45H72O17 883.4663 [M-H] (−3.9) 797.4801 [M-H-Malonyl-Acetyl]; 635.4276 [M-H-Malonyl-Acetyl- (Glc-H2O)] +     +  
17 Malonyl-SSn 13.61 C51H80O21 1027.5194 [M-H] (6.21) 985.5383 [M-H-Acetyl], 941.5287 [M-H-Acetyl-CO2] +      
18 Unknown 14.06 C51H90O26 1117.5640 [M-H] (−0.7) 955.5135 [M-H-(Glc-H2O)] +      
19 Unknown 14.15 C51H90O26 1117.5654 [M-H] (−0.5) 955.5135 [M-H-(Glc-H2O)] +      
20 SSc 14.73 C48H78O17 925.5168 [M-H] (0.2) 971.5208 [M + HCOO] (1.3) 779.4734 [M-H-(Rha-H2O)] +   +   + +
21 SSf 14.87 C48H80O17 927.5313 [M-H] (1.1) 973.5376 [M + HCOO] (0.2) 781.4895 [M-H-(Rha-H2O)] +   +   + +
22 Malonyl-Ssc 15.23 C51H80O20 1011.5162 [M-H] (−0.8) 967.5447 [M-H-CO2], 779.4838 [M-H-Malonyl-(Rha-H2O)] +   +   + +
23 Malonyl-Ssf 15.37 C51H82O20 1013.5322 [M-H] (−0.5) 969.5611 [M-H-CO2], 927.5527 [M-H- Malonyl], 781.4795 [M-H-Malonyl-(Rha-H2O)], 765.4884 [M-H-Malonyl-(Glc-H2O)] +   +    
24 Malonyl-acetyl-rotundifolioside B 15.59 C52H82O21 1041.5205 [M-H] (−6.8) 997.5215 [M-H-CO2], 835.4661 [M-H-CO2-(Glc-H2O)] +      
25 SSb3 / SSb4 16.34 C43H72O14 811.4847 [M-H] (−0.3) 857.4985 [M + HCOO] (0.9) 649.4344 [M-H-(Glc-H2O)] +      
26 SSn 17.31 C48H78O18 941.5196 [M-H] (0.8) 987.5127 [M + HCOO] (0.4) 779.4722 [M-H-(Glc-H2O)] +      
27 Malonyl-SSb3 / SSb4 17.38 C46H74O17 897.4823 [M-H] (3.3) 853.5090 [M-H-CO2], 811.5024 [M-H- Malonyl], 649.4453 [M-H-Malonyl-(Glc-H2O)] +      
28 SSa 17.83 C42H68O13 779.4558 [M-H] (−0.4) 825.4629 [M + HCOO] (−0.2) 617.4186 [M-H-(Glc-H2O)] +   +   + +
29 Acetyl-SSa 18.65 C44H70O14 821.4668 [M-H] (−3.0) 867.4713 [M + HCOO] (−4.0) 779.4742 [M-H-Acetyl], 617.4236 [M-H-Acetyl-(Glc-H2O)] +   +   +  
30 Acetyl-SSa 18.77 C44H70O14 821.4660 [M-H] (−4.0) 867.4718 [M + HCOO] (−3.4) 779.4746 [M-H-Acetyl], 617.4209 [M-H-Acetyl-(Glc-H2O)] +   +   +  
31 Acetyl-SSa 18.93 C44H70O14 821.4649 [M-H] (−5.3) 867.4714 [M + HCOO] (−3.9) 779.4752 [M-H-Acetyl], 617.4177 [M-H-Acetyl-(Glc-H2O)] +   +   +  
32 Malonyl-SSa 19.01 C45H70O16 865.4576 [M-H] (−1.7) 821.4851 [M-H-CO2], 779.4747 [M-H- Malonyl], 617.4182 [M-H- Malonyl-(Glc-H2O)] +   +   + +
33 Acetyl-SSa 19.55 C44H70O14 821.4657 [M-H] (−4.4) 867.4713 [M + HCOO] (−4.0) 779.4746 [M-H-Acetyl], 617.4188 [M-H-Acetyl-(Glc-H2O)] +   +   +  
34 Dimalonyl-SSa 19.68 C52H72O16 951.4765 [M-H] (1.8) 907.4863 [M-H-CO2], 779.4687 [M-H-2 Malonyl], 617.4188 [M-H-2 Malonyl-(Glc-H2O)] +   +   +  
35 Dimalonyl-SSa 20.08 C52H72O16 951.4771 [M-H] (2.4) 907.4873 [M-H-CO2], 779.4757 [M-H-2 Malonyl], 617.4244 [M-H-2 Malonyl-(Glc-H2O)] +   +   +  
36 Dimalonyl-SSa 20.22 C52H72O16 907.4874 [M-H-CO2] (2.8) 779.4717 [M-H-2 Malonyl], 617.4192 [M-H-2 Malonyl-(Glc-H2O)] +   +   +  
37 Dimalonyl-SSa 20.43 C52H72O16 907.4880 [M-H-CO2] (3.4) 779.4764 [M-H-2 Malonyl], 617.4199 [M-H-2 Malonyl-(Glc-H2O)] +   +   +  
38 Dimalonyl-SSa 20.64 C52H72O16 907.4865 [M-H-CO2] (1.8) 779.4799 [M-H-2 Malonyl], 617.4156 [M-H-2 Malonyl-(Glc-H2O)] +   +   +  
39 Dimalonyl-acetyl-SSa 21.31 C54H74O17 993.4864 [M-H] (1.1) 949.4979 [M-H-CO2], 864.5019 [M-2H-Malonyl-Acetyl], 821.4803 [M-2Malonyl], 761.4609 [M-H-Malonyl-(Fuc-H2O)] +     +  
40 SSs 21.44 C59H74O10 941.5269 [M-H] (6.4) 987.5245 [M + HCOO] (−1.9) 780.4802 [M-(Glc-H2O)] 617.4202 [M-H-2(Glc-H2O)] +      
41 Dimalonyl-SSa / SSd 21.53 C52H72O16 907.4865 [M-H-CO2] (1.8) 779.4799 [M-H-2 Malonyl], 617.4156 [M-H-2 Malonyl-(Glc-H2O)] +      
42 Malonyl-SSe 21.68 C45H70O15 849.4689 [M-H] (5.5) 805.4903 [M-H-CO2], 763.4800 [M-H-Malonyl], 643.4376 [M-H-CO-(Glc-H2O)] 601.4253 [M-H-Malonyl-(Glc-H2O)] +   +   +  
43 SSd 22.62 C42H68O13 779.4547 [M-H] (−5.1) 825.4606 [M + HCOO] (−4.4) 617.4186 [M-H-(Glc-H2O)] +   +   + +
44 Acetyl-SSd 23.60 C44H70O14 821.4653 [M-H] (−4.9) 867.4756 [M + HCOO] (0.9) 779.4739 [M-H-Acetyl], 617.4196 [M-H-Acetyl-(Glc-H2O)] +   +   +  
45 Malonyl-SSd 23.85 C45H70O16 865.4571 [M-H] (−2.3) 821.4859 [M-H-CO2], 779.4716 [M-H- Malonyl], 617.4199 [M-H- Malonyl-(Glc-H2O)] +   +   + +
46 Acetyl-SSd 24.22 C44H70O14 821.4648 [M-H] (−5.5) 867.4722 [M + HCOO] (−3.0) 779.4745 [M-H-Acetyl], 617.4238 [M-H-Acetyl-(Glc-H2O)] +   +   + +
47 Acetyl-SSd 24.49 C44H70O14 821.4671 [M-H] (−2.7) 867.4717 [M + HCOO] (−3.6) 779.4723 [M-H-Acetyl], 617.4218 [M-H-Acetyl-(Glc-H2O)] +   +   +  
48 Dimalonyl-SSd 24.62 C52H72O16 951.4771 [M-H] (2.4) 907.4859 [M-H-CO2], 821.4865[M-H- Malonyl-CO2], 779.4799 [M-H-2 Malonyl], 617.4156 [M-H-2 Malonyl-(Glc-H2O)] +   +   +  
49 Dimalonyl-SSd 25.14 C52H72O16 907.4863 [M-H-CO2] (1.5) 821.4924[M-H- Malonyl-CO2], 779.4829 [M-H-2 Malonyl], 617.4177 [M-H-2 Malonyl-(Glc-H2O)] +   +   +  
50 Dimalonyl-SSd 25.60 C52H72O16 907.4873 [M-H-CO2] (2.6) 821.4856 [M-H- Malonyl-CO2], 779.4761 [M-H-2 Malonyl], 617.4191 [M-H-2 Malonyl-(Glc-H2O)] +   +   + +
51 Dimalonyl-acetyl-SSd 26.40 C54H74O17 993.4828 [M-H] (−2.5) 949.4978 [M-H-CO2], 821.4838 [M-2Malonyl] +     +  
52 Dimalonyl-acetyl-SSd 26.52 C54H74O17 993.4896 [M-H] (4.0) 949.4976 [M-H-CO2], 864.5027 [M-2H-Malonyl-Acetyl], 821.4860 [M-2Malonyl], 761.4615 [M-H-Malonyl-(Fuc-H2O)], +   +   +  
53 Malonyl-diacetyl-SSd 27.81 C53H73O15 949.4971 [M-H] (1.7) 863.5013 [M-H-Malonyl], 779.4689 [M-H-Malonyl-2Acetyl] +     +  
54 Isorhamnetin-3-O-rutinoside 8.20 C28H32O16 623.1651 [M-H] (5.3) /   + + + + +
55 Quercetin-3-O-rhamnoside 8.32 C21H20O11 447.0936 [M-H] (0.7) 300.0349 [M-H-(Rha-H2O)]   +     +
56 Quercetin 3-(6″-acetylglucoside) 8.54 C23H22O13 505.0993 [M-H] (1.0) 300.0330 [M-2H-Acetyl-(Glc-H2O)]   +