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. 2020 Sep 15;25(18):4234. doi: 10.3390/molecules25184234

Table 1.

Identified metabolites in C. conglomeratus alcoholic extract via UPLC-qTOF-MS.

No Name Formula RT [M − H]
m/z 		Exact Mass Diff (ppm) Ms Fragmentation Class Ref.
1. Quinic acid C7H12O6 1.038 191.0584 192.0657 −9.16 131, 127, 85 Organic acid [5]
2. Malic acid C4H6O5 1.129 133.0162 134.0235 0.05 115 Organic acid [23]
3. Unidentified C30H30O9 1.147 533.1781 7.33 473, 377, 191, 133
4. Tetrahydroxypentanoic acid C5H10O6 1.312 165.0423 166.0495 −10.85 75 Organic acid
5. Unidentified - 1.404 195.8125 162.84, 61.98
6. Citric acid/isocitric acid C6H8O7 1.449 191.0222 192.0295 −12.96 159, 111, 87, 67 Organic acid [5]
7. Malic acid C4H6O5 2.089 133.0158 134.0232 −11.99 115 Organic acid [23]
8. Fumaric acid C4H4O4 2.226 115.0052 116.0124 −12.83 99, 87,72, 71 Organic acid
9. Unidentified C23H10O2 2.272 317.0588 318.0654 8.42 225, 197, 150
10. Unidentified - 2.363 195.813 - 162.84, 80.97
11. Leucine-hexose C12H23 NO7 2.683 292.1419 −6.02 257, 130, 84 Amino acid
12. Homocitric acid C7H10O7 3.094 205.0378 206.0449 −10.92 179, 161, 126, 111, 85 Organic acid
13. Homocitric acid (Isomer) C7H10O7 4.054 205.0376 206.0449 −10.92 161, 126, 111, 87 Organic acid
14. Homocitric acid (Isomer) C7H10O7 5.014 205.037 206.0439 −6.06 161, 126, 111, 87 Organic acid
15. Dihydroxybenzoic acid C7H6O4 5.06 153.0213 154.0283 −11.03 109 Phenolic acid [5]
16. Dihydroxybenzoic acid methyl ester C8H8O4 5.745 167.0363 168.0435 −7.4 151, 125, 123, 108, 81 Phenolic acid derivative
17. Dihydroxy benzoic acid-O-hexoside C13H16O9 6.339 315.0751 316.0821 −8.37 153, 97 Phenolic acid derivative
18. Hexahydroxyflavan (gallocatechin) C15H14O7 7.527 305.0702 306.0771 −10.45 179, 167, 125 Flavanol
19. Dihydroxy benzoic acid isomer C7H6O4 7.938 153.0214 154.0286 −13.03 109 Phenolic acid [5]
20. Unidentified C11H20O8 8.075 279.1104 280.1174 −5.74 117, 89
21. Dihydroxy benzoic acid methyl ester hexoside C14H18O9 8.167 329.09 330.0972 −6.35 270 [M – H − COOCH3]−, 167 [M – H − 162]−, 153, 125, 108 Phenolic glycoside [24]
22. O-hexosyl-O-methyl-myo-inositol-dihydroxy benzoic acid C20H30O14 8.258 493.1601 494.166 −4.85 331 [M − H − 162]−, 293, 243, 209, 167, 137 [M − H − 162 − 194]−, 89 Phenolic glycoside
23. Salicylic acid C7H6O3 8.624 137.0257 138.0329 −8.64 93 [–COO]− Phenolic acid
24. Piscidic Acid (p-hydroxybenzoyl) tartaric acid C11H12O7 8.944 255.0529 256.0613 −11.6 165, 149, 135 Organic acid
25. Benzoyl tartaric acid C11H10O7 9.035 253.0378 254.0449 −8.69 195, 123 Organic acid
26. Procyanidin B dimer C30H26O12 9.172 577.1401 578.148 −9.52 451, 425, 407, 289 Proanthocyanidin [25,26]
27. Hexahydroxyflavan C15H14O7 9.218 305.0699 306.0767 −8.93 179, 167, 125 Flavanol
28. C-hexosylprocyanidin B dimer C36H36O17 9.263 739.1929 740.2011 −7.92 649 [M − H − 90]−, 619 [M − H − 120]−, 587 [M − H − 152]− RDA, 449 [M − H − 289]− QM, 289 Proanthocyanidin
29. Unidentified C17H22O11 9.309 401.1124 402.1163 −0.14 313, 267, 193, 151
30. (epi)catechin C15H14O6 9.355 289.0742 290.0813 −7.67 245, 205, 203, 179 Flavanol
31. Dimethoxyhomophthalic acid C11H12O6 9.492 239.0587 240.0655 −8.85 195 [M − H − COO]−, 179 [M − H − 2 OCH3]−, 149 [M − H − 2 COOH]−, 133, 107, 87 Organic acid
32. Caffeic acid C9H8O4 9.583 179.0366 180.0439 −9.09 135 Phenolic acid
33. Hydroxymethoxycinnamaldehyde C10H10O3 9.629 177.0574 178.0647 −9.42 134 Aldehyde
34. O-Caffeoylquinic acid C16H18O9 9.72 353.0915 354.0977 −7.38 191 Phenolic acid
35. O-Syringoylquinic acid C16H20O10 9.903 371.1001 372.106 −0.86 121 Phenolic acid
36. Caffeoquinone C9H6O4 10.04 177.0213 178.0287 −11.65 149 [M − H − CO]−, 135, 133 [M − H − CO2]−,105 [M − H − COOCH2]−, 93 Phenolic acid [27]
37. Unknown C14H24O10 10.086 351.1332 352.1398 −8.01 293, 249, 191, 173, 133 (Malic acid) Organic acid
38. Procyanidin B dimer C30H26O12 10.177 577.1408 578.1483 0.08 451 [M − H − 126]−, 425 [M − H − 152]−, 407 [M − H − 152 − 18]−, 289 [M − H − 288]− Proanthocyanidin [25,26]
39. Syringoylmalic acid C13H14O9 10.223 313.06 314.0669 −10.03 197, 153, 121 Phenolic acid
40. Syringic acid C9H10O5 10.269 197.0476 198.0547 −9.35 167 [M − H − 2CH3]−, 121, 78 Phenolic acid
41. Dihydroxyhomophthalic acid dimethyl ester C11H12O6 10.451 239.0586 240.0657 −9.48 195 [M − H − COO]−, 179 [M − H − 2 OCH3]−, 149 [M − H − 2 COOH]−, 133, 107, 87 Organic acid
42. Hydroxycinnamic acid C9H8O3 10.497 163.0421 164.0496 −13.56 119 Phenolic acid [5]
43. (epi)-Catechin C15H14O6 10.634 289.0738 290.0808 −6.07 245, 205, 203, 179 Flavanol
44. Eriodictyol C15H12O6 10.726 287.0587 288.0661 −9.31 151, 135 Flavanone
45. Scopoletin C10H8O4 10.817 191.0349 192.0422 0.5 176, 148, 134,107 Coumarin [17]
46. Hydroxydimethoxycinnamic acid C11H12O5 10.908 223.0635 224.0708 −10.52 163 [M − H − 2 OCH3]−, 133, 117, 91 Phenolic acid [28]
47. Ferulic acid C10H10O4 10.954 193.0526 194.0599 −10.33 149,134, 107 Phenolic acid
48. Dihydrocyperaquinone C14H12O4 11.091 243.0679 244.075 −5.81 201 [M − H − 42]−, 159 [29]
49. Caffeoquinone isomer C9H6O4 11.274 177.0205 178.0279 −7.02 133, 89 Phenolic acid
50. Trihydroxycoumestan C15H8O6 11.365 283.0275 284.035 −10.13 255 [M − H − CO]−, 239 [M − H − COO]−, 133 Coumestan [30]
51. Trihydroxyflavanone C15H12O5 11.639 271.0637 272.071 −9.26 151, 119 Flavanone
52. Tetrahydroxyflavanone C15H12O6 11.731 287.0583 288.0651 −5.97 151, 135 Flavanone
53. Longusol C C28H22O8 11.777 485.1269 486.133 −3.11 375, 241, 177, 109 Stilbene dimer [31]
54. Hydroxy-methoxycoumarin C10H8O4 11.822 191.0334 192.0409 7.11 176,148, 121,104 Coumarin
55. Trihydroxycinnamic acid dimethyl ether C11H12O5 11.914 223.0634 224.0708 −10.51 164, 146, 133, 117, 91 Phenolic acid
56. Tetrahydroxyflavone (Luteolin) C15H10O6 12.279 285.0439 286.0512 −12.14 199, 151, 135, 133 [M − C8H6O2 − H2O]−, 107 Flavone [32]
57. Dihydroxy-dimethoxyflavone (3′,4′-Dimethoxy luteolin) C17H14O6 12.371 313.074 314.0812 −7.03 298, 284, 254, Flavone
58. Trihydroxy-methoxyflavanone (Hesperitin) C16H14O6 12.69 301.0742 302.0814 −7.77 285, 165, 135 Flavanone
59. Tetrahydroxyflavanone C15H12O6 12.736 287.0589 288.0661 −9.41 151, 135 Flavanone
60. Tetrahydroxymethylaurone C16H12O6 12.827 299.0589 300.0662 −9.48 284 [M − H − CH3]−, 271 [M − H − CO]−, 179,165, 151, 135 Aurone [15]
61. Trihydroxyflavanone C15H12O5 12.873 271.0641 272.0714 −10.69 191, 151, 135 Flavanone
62. Hydroxymethoxycinnamaldehyde C10H10O3 12.965 177.0574 178.0644 −8.07 162 [M − H − CH3]−, 117 [M − H − OCH3]−, 91 (M − H − OCH3 − CO) Aldehyde
63. Trihydroxy-octadecadienoic acid C18H32O5 13.193 327.2209 328.2283 −10.04 299 [M − H − 28]−, 285, 229, 171, 85 Fatty acid [5]
64. Trihydroxy-methoxy methyl aurone C17H14O6 13.33 313.0745 314.0817 -8.56 298 [M − CH3]−, 283 [M − H − CHO), 270, 164, 149, 136, 121 Aurone [14,15]
65. Trihydroxy-octadecenoic acid C18H34O5 13.559 329.2364 330.2439 −9.8 311 [M − H − 18]−, 285 [M − H − 44]−, 229, 211, 171 Fatty acid
66. Tetrahydroxymethylaurone isomer C16H12O6 13.787 299.059 300.066 −8.79 284 [M − H − CH3]−, 271 [M − H − CO]−, 165, 151, 135 Aurone [15]
67. Trihydroxymethoxyprenyl isoflavone C21H20O6 13.924 367.1226 368.1297 −9.96 352 [M − H − CH3]−, 298 [M − H − C5H9]−, 269 [M − H − C5H9 − CHO]−, 165, 151, 135 Isolavone [33]
68. Tetrahydroxyflavanone methyl ether C16H14O6 14.655 301.0748 302.082 −9.82 285, 165, 135 Flavanone
69. Trihydroxy-prenylflavan C20H22O4 14.747 325.1481 326.1549 −9.61 311, 283, 249,241, 203, 183, 163, 145, 121, 109 Flavan
70. Trihydroxymethoxy prenylflavan C21H24O5 14.929 355.1583 356.1658 −9.68 321, 295 [M − OCH3]−, 267, 219, 149, 135, 97 Flavan [13,34]
71. Unknown steroid C32H44O9 15.66 571.2934 572.3006 −3.59 525, 315, 241, 153 Steroid
72. Unknown steroid C26H34O4 16.392 409.2387 410.2454 0.86 315, 153 Steroid
73. Triterpene-Unidentified C30H38O4 16.574 461.2701 462.2779 −2.03 279, 153 Triterpene
74. Unknown steroid C27H36O4 17.625 423.2552 424.2622 -2.07 255, 153 Steroid
75. Triterpene-Unidentified C30H38O4 17.717 461.2704 462.2776 −1.36 279, 181 Triterpene
76. Unknown steroid C26H34O4 19.362 409.2407 410.2476 −4.68 279, 153, 79 Steroid
77. Triterpene-Unidentified C30H38O4 20.093 461.2714 462.2787 −3.73 279, 181, 125 Triterpene