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Table 1 Compounds identified from the water extracts of XF and SBXF

From: Comparison of the toxicities, bioactivities and chemical profiles of raw and processed Xanthii Fructus

Peak no. tR (min) Assigned identity Molecular Mean measured mass (Da) Mass accuracy (ppm) Theoretical exact mass (Da) Quasi-molecular ion MS/MS m/z (ESI) Change trend after processing References
1 1.368 1-O-caffeoylquinic acid C16H18O9 353.0866 3.51 353.0873 [M-H] 191 24
2 1.593 3-O-caffeoylquinic acid C16H18O9 353.0866 8.75 353.0873 [M-H] 191;135 ↓* 23
3a 2.487 chlorogenic acid C16H18O9 353.0866 −1.35 353.0873 [M-H] 191 ↑**  
4 2.546 UN C7H12O5 175.0612 −3.78 175.0606 [M-H]   
5 2.763 4-O-caffeoylquinic acid C16H18O9 353.0866 −6.55 353.0873 [M-H] 173;135 ↑* 24
6a 3.623 caffeic acid C9H8O4 179.0350 5.36 179.0344 [M-H]   ↑** 27
7 4.349 1,3-O-dicaffeoylquinic acid C25H24O12 515.1179 3.05 515.1190 [M-H] 353;299,173 25,26
8 4.985 UN C25H24O13 531.1144 −0.36 531.1131 [M-H]   
9 6.028 1,4-O-dicaffeoylquinic acid C25H24O12 515.1195 8.85 515.1190 [M-H] 353;335;179 23
10a 6.195 carboxyatractyloside C31H46O18S2 769.2110 1.23 769.2047 [M-H]   ↓** 12, 28
11a 6.228 1,5-O-dicaffeoylquinic acid C25H24O12 515.1299 −6.07 515.1190 [M-H] 353;335;191 ↑* 25,26
12a 7.03 atractyloside C30H46O16S2 725.2155 −0.62 725.2149 [M-H]   ↑** 28,29
13 7.239 UN C27H46O20 689.2536 −3.72 689.2490 [M-H]   ↓**  
14 8.032 4'-desulphate-atractyloside C30H46O13S 645.2594 −1.05 645.2581 [M-H]   ↑** 29
15 8.575 UN C34H44O13 659.2733 −3.57 659.2691 [M-H]   ↑*  
16 11.119 UN C19H30N4 313.2398 0.04 313.2386 [M-H]   ↓**  
  1. *P<0.05; **P<0.01; UN unidentified
  2. ↑increased after processing procedure; ↓decreased after processing procedure
  3. aIdentified with reference standards
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