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. 2019 Jan 23;9(6):2967–2977. doi: 10.1039/c8ra09259a

Compounds determined by UHPLC-Q-TOF/MS in the pu-erh tea extracts.

No. Rt (min) Formula [M − H]− experimental [M − H]− theoretical Error (mD) Identification Sourceb VIP value
RAPT RIPT
1 0.48 C7H12O6 191.0576 191.0556 2.0 Quinic acid + + 2.52395
2 0.91 C14H16O10 343.0668 343.0665 0.3 Theogallin or its isomers + + NA
3 0.95 C13H16O10 331.0689 331.0665 2.4 Gallic acid-4-O-glucoside or its isomers + − 2.703
4 1.21 C13H16O10 331.0667 331.0665 0.2 Gallic acid-4-O-glucoside or its isomers + + 4.92352
5 1.36 C7H6O5 169.0154 169.0137 1.7 Gallic acid + + 2.69024
6 1.47 C13H16O10 331.0637 331.0665 −2.8 Gallic acid-4-O-glucoside or its isomers + − NA
7 1.77 C14H16O10 343.0679 343.0665 1.4 Theogallin + + 4.2577
8 2.33 C14H16O10 343.0670 343.0665 0.5 Theogallin or its isomers + + 3.26224
9 2.95 C15H14O7 305.0668 305.0661 0.7 Gallocatechin + + 3.911
10 3.18 C7H8N4O2 181.0706 181.0726 −2.0 Theophylline or its isomersa + + NA
11 4.02 C16H18O9 353.0873 353.0873 0.0 Chlorogenic acid + + 2.61641
12 4.28 C7H8N4O2 179.0559 179.0569 −1.0 Theophylline or its isomers + + NA
13 4.54 C22H24O7 399.1442 399.1444 −0.3 Puerin A or its isomers − + NA
14 5.12 C16H14O9 349.0559 349.0560 −0.1 6-Carboxyl-(−)-gallocatechin or its isomers − + NA
15 5.8 C15H14O7 305.0660 305.0661 −0.1 Epigallocatechin + + 4.30649
16 6.1 C15H14O6 289.0713 289.0712 0.1 Catechin + + 4.13423
17 6.24 C37H30O18 761.1342 761.1354 −1.2 Theasinensin B + − NA
18 6.48 C16H18O9 353.0862 353.0873 −1.1 3-O-Caffeoylquinic acid or its isomers + + NA
19 6.76 C20H20O14 483.0780 483.0775 0.5 1,6-Di-O-galloyl-β-d-glucopyranose or its isomers + − NA
20 6.88 C8H10N4O2 195.0895 195.0882 1.3 Caffeinea + + NA
21 7.01 C20H20O14 483.0781 483.0775 0.6 1,6-Di-O-galloyl-β-d-glucopyranose or its isomers + − 2.84282
22 7.22 C16H18O9 353.0859 353.0873 −1.4 3-O-Caffeoylquinic acid or its isomers + + NA
23 7.56 C30H26O12 577.1343 577.1346 −0.3 Procyanidin B1 + − 4.41889
24 8.04 C30H26O12 577.1352 577.1346 0.6 The isomer of procyanidin B1 + − NA
25 8.21 C37H30O17 745.1422 745.1405 1.7 Epicatechin-(4β-8)-epigallocatechin-3-O-gallate or its isomers + − NA
26 8.42 C30H26O12 577.1387 577.1346 4.1 Procyanidin B2 + − NA
27 8.51 C16H14O9 349.0556 349.0560 −0.4 6-Carboxyl-(−)-gallocatechin or its isomers − + NA
28 9.04 C37H30O17 745.1418 745.1405 1.3 Epicatechin-(4β-8)-epigallocatechin-3-O-gallate or its isomers + + NA
29 9.3 C21H23NO8 416.1342 416.1345 −0.3 Puerin VII − + NA
30 9.3 C16H14O8 333.0603 333.0610 −0.7 8-Carboxyl-(+)-catechin or its isomers — + 2.89648
31 9.49 C15H14O6 289.0690 289.0712 −2.2 Epicatechin + + 4.72175
32 9.86 C22H18O11 457.0789 457.0771 1.8 Epigallocatechin gallate + + 3.74396
33 10.76 C21H23NO8 416.1320 416.1345 −2.5 Puerin V − + NA
34 11.62 C21H23NO8 416.1364 416.1345 1.9 Puerin VIII − + NA
35 11.64 C37H30O16 729.1465 729.1456 0.9 Epicatechin-(4β-8)-epicatechin 3-gallate + − NA
36 11.71 C22H18O11 457.0784 457.0771 1.3 Gallocatechin gallate + − 4.03217
37 12.14 C27H24O18 635.0878 635.0884 −0.6 1,4,6-Tri-O-galloyl-β-d-glucopyranose or its isomers + − NA
38 12.22 C29H48O 411.3631 411.3627 0.4 α-Spinasterol or its isomers − + NA
39 12.31 C27H30O15 593.1515 593.1506 0.9 Kaempferol-3-O-rutinoside or its isomers − + NA
40 12.42 C37H30O16 729.1478 729.1456 2.2 Epicatechin-(4α-8)-epicatechin-3′-gallate + − NA
41 12.5 C14H11NO6 288.0509 288.0508 0.1 N-(3,4-Dihydroxybenzoyl)-3,4-dyhydrobenzamide − + NA
42 12.76 C16H14O8 333.0601 333.0610 −0.9 8-Carboxyl-(+)-catechin or its isomers − + 2.56147
43 12.98 C21H23NO8 416.1363 400.1396 1.8 Puerin VI − + NA
44 13.19 C21H20O13 479.0820 479.0826 −0.6 Myricetin-3-O-β-d-galactopyranoside + − NA
45 13.49 C27H24O18 635.0880 635.0884 −0.4 1,4,6-Tri-O-galloyl-β-d-glucopyranose or its isomers + — 3.39172
46 13.59 C21H22NO7 400.1398 400.1396 0.2 Puerin I − + NA
47 14.07 C21H22NO7 400.1403 400.1396 0.7 Puerin II − + 2.57155
48 14.28 C26H28O14 563.1409 563.1401 0.8 Apigenin-6-C-α-l-arabinopyranosyl-8-C-β-d-glucopyranoside + + 2.80337
49 14.56 C22H18O10 441.0818 441.0822 −0.4 Epicatechin gallate + + 4.5466
50 14.84 C21H22NO7 400.1391 400.1396 −0.5 Puerin III − + 3.78329
51 15.13 C14H6O8 300.9951 300.9984 −3.3 Ellagic acid + + 4.0874
52 15.36 C27H30O16 609.1477 609.1456 2.1 The isomer of rutin + + NA
53 15.47 C22H18O10 441.0835 441.0822 1.3 Catechin gallate + − 4.36602
54 15.87 C27H30O16 609.1472 609.1456 1.6 Rutin + − NA
55 15.92 C21H22NO7 400.1387 400.1396 −0.9 Puerin IV − + 4.23005
56 16.04 C21H20O12 463.0873 463.0877 −0.4 Quercetin-3-O-glucoside + + NA
57 16.5 C33H40O20 755.2036 755.2035 0.1 Quercetin-4′-O-α-l-rhamnopyranosyl-3-O-α-l-rhamnopyranosyl-(1→6)-β-d-glucopyranoside or its isomers + − NA
58 17.05 C27H30O15 593.1529 593.1506 2.3 Kaempferol-3-O-rutinoside or its isomers + + NA
59 17.42 C33H40O20 755.2067 755.2035 3.2 Quercetin-4′-O-α-l-rhamnopyranosyl-3-O-α-l-rhamnopyranosyl-(1→6)-β-d-glucopyranoside or its isomers + − NA
60 17.44 C21H20O11 447.0927 447.0927 0.0 Luteolin-7-O-glucoside + − NA
61 17.76 C22H18O9 425.0832 425.0873 −4.1 Epiafzelechin-3-O-gallate + − NA
62 18.26 C33H40O19 739.2134 739.2086 4.8 Kaempferol-3-O-[α-l-rhamnopyranosyl-(1→3)-α-l-rhamnopyranosyl-(1→6)-β-d-glucopyranoside] − + NA
63 18.28 C27H30O15 593.1534 593.1506 2.8 Kaempferol-3-O-rutinoside or its isomers + + NA
64 18.49 C21H20O11 447.0919 447.0927 −0.8 Kaempferol-3-O-glucoside + + 2.78936
65 22.11 C15H10O7 301.0346 301.0348 −0.2 Quercetin + + NA
66 23.84 C15H10O6 285.0419 285.0399 2.0 Kaempferol + + NA
a

Detected in the positive mode.

b

“+” means the compound was detected in that source, while “−” means not.