Peak no | Assignment | Molecular Formula | RT (min) | Precursor ion m/z [M-H]‒ | Product ions MS/MS | Chemical class | References |
---|---|---|---|---|---|---|---|
1 | Malic acid | C4H6O5 | 0.75 | 133.0137 | 115,113,105,89, 87,73,71,57 | Organic acid | Liu et al. [54] |
2 | Citramalic acid/cinnamic acid | C5H8O5 | 0.77 | 147.0267 | 101,85 | Organic acid | Liu et al. [54] |
3 | Oxoadipic acid | C6H8O5 | 0.79 | 159.0712 | 131,115,113,103 | Organic acid | Liu et al. [54] |
4 | (Iso)citric acid | C6H8O7 | 0.81 | 191.0226 | 173,111,87,129, 85 | Organic acid | Ezzat et al. [23] |
5 | Quinic acid | C7H12O6 | 0.83 | 191.0459 | 171,127,111 | Organic acid | Jeszka-Skowron et al. [39] |
6 | Caffeoyl-hexoside | C15H18O9 | 0.91 | 341.0954 | 179,161 | Hydrocinnamic acid derivative | Ezzat et al. [23] |
7 | Quinic acid derivative | C19H34O17 | 0.94 | 533.1731 | 191 | Quinic acid derivative | Han et al. [27] |
8 | Gallic acid | C7H6O5 | 1.03 | 169.0139 | 125,107,97,79 | Hydroxybenzoic acid | Hasim Kelebek [45] |
9 | 5-O-Galloylquinic acid (Theogallin) | C14H16O10 | 1.05 | 343.1224 | 191,169 | Hydroxybenzoic acid | Han et al. [27] |
10 | Itaconic acid | C5H6O4 | 1.11 | 129.0090 | 85 | Organic acid | Hassanen et al. [31] |
11 | (Epi)gallocatechin I | C15H14O7 | 1.18 | 305.0819 | 179,167,137,125 | Flavan-3-ol | Shevchuk et al. [80] |
12 | (Epi)gallocatechin II | C15H14O7 | 1.56 | 305.0814 | 179,167,137,125 | Flavan-3-ol | Shevchuk et al. [80] |
13 | p-Coumaroylquinic acid I | C16H18O8 | 1.79 | 337.1488 | 191,163,119 | Hydrocinnamic acid | Han et al. [27] |
14 | (Epi)catechin | C15H14O6 | 1.99 | 289.0767 | 245,205 | Flavan-3-ol | Kelebek [45] |
15 | Caffeoylquinic acid | C16H18O9 | 2.06 | 353.1350 | 191,179,135 | Hydrocinnamic acid derivative | Wen et al. [95] |
16 | Coumaroyl hexoside | C15H18O8 | 2.12 | 325.1510 | 163 | Hydrocinnamic acid derivative | Abu-Reidah et al. [2] |
17 | Isopropylmalic acid | C7H12O5 | 2.22 | 175.0398 | 157,131,115,87 | Organic acid | Liu et al. [54] |
18 | Hydroxybenzoic acid | C7H6O3 | 2.29 | 137.0280 | 93 | Hydroxybenzoic acid | Jeszka-Skowron et al. [39] |
19 | (Epi)catechin-(epi)catechin (Procyanidin B) I | C30H25O12 | 2.48 | 577.1374 | 451,425,289,125 | Flavan-3-ol | Abu-Reidah et al. [2] |
20 | Dihydroxybenzoic acid hexoside | C13H16O9 | 2.85 | 315.0737 | 153,109 | Hydroxybenzoic acid | Abu-Reidah et al. [2] |
21 | (Epi)catechin | C15H14O6 | 3.24 | 289.0810 | 245,205,179,109 | Flavan-3-ol | Kelebek [45] |
22 | p-Coumaroylquinic acid II | C16H18O8 | 3.64 | 337.1298 | 163 | Hydrocinnamic acid | Han et al. [27] |
23 | Kaempferol rutinoside | C27H30O15 | 3.71 | 593.2367 | 285,447 | Flavonol | Wen et al. [95] |
24 | Naringenin hexoside | C21H22O10 | 3.76 | 433.1012 | 271 | Flavanone | |
25 | Myricetin galloyl hexoside | C28H23O17 | 4.35 | 631.1375 | 479,316 | Flavonol | Abu-Reidah et al. [2] |
26 | Dihydroxybenzoic acid | C7H6O4 | 4.40 | 153 | 91,83 | Hydroxybenzoic acid | Liu et al. [54] |
27 | (Epi)gallocatechin gallate I | C22H18O11 | 4.97 | 457.0955 | 305,169,125 | Flavan-3-ol | Wen et al. [95] |
28 | Epigallocatechin gallate dihydrate | C22H22O13 | 5.04 | 493.0403 | 457,305,169,125 | Flavan-3-ol | Shevchuk et al. [80] |
29 | Myricetin hexoside | C21H20O13 | 5.10 | 479.1303 | 316,271 | Flavonol | Shevchuk et al. [80] |
30 | Theaflavin | C29H24O12 | 5.26 | 563.1412 | 473,225 | Flavan-3-ol | Shevchuk et al. [80] |
31 | Quercetin-hexosyl-pentosyl-hexoside | C33H10O21 | 5.43 | 771.0994 | 609,463,301 | Flavonol | Han et al. [27] |
32 | Kaempferol rutinoside II | C27H30O15 | 5.58 | 593.2497 | 285 | Flavonol | Wen et al. [95] |
33 | Quercetin-hexosyl-pentosyl-hexoside isomer | C33H10O21 | 5.62 | 771.0994 | 609,463,301 | Flavonoid | Han et al. [27] |
34 | (Epi)gallocatechin gallate II | C22H18O11 | 5.72 | 457.0955 | 305,169,125 | Flavan-3-ol | Wen et al. [95] |
35 | (Epi)catechin-(epi)catechin (Procyanidin B) II | C30H26O12 | 5.79 | 577.2106 | 289 | Flavan-3-ol | Wen et al. [95] |
36 | Quercetin rutinoside | C27H30O16 | 5.82 | 609.3044 | 301,191,107 | Flavonol | Kelebek [45] |
37 | Kaempferol hexosyl deoxyhexosyl hexoside | C33H40O20 | 5.85 | 755.2800 | 593, 447, 285 | Flavonol | Kelebek [45] |
38 | Vitexin | C21H20O10 | 5.86 | 431.1213 | 413,341,311,269 | Flavone | He et al. [33] |
39 | Quercetin hexoside | C21H20O12 | 5.94 | 463.1440 | 301 | Flavonol | Wen et al. [95] |
40 | Kaempferol hexosyl deoxyhexosyl hexoside | C33H40O20 | 6.02 | 755.2800 | 593, 447, 285 | Flavonol | Kelebek [45] |
41 | Epicatechin gallate | C22H18O10 | 6.17 | 441.1669 | 289, 169, 125 | Flavan-3-ol | Wen et al. [95] |
42 | Kaempferol rutinoside III | C27H30O15 | 6.23 | 593.1575 | 285 | Flavonol | Wen et al. [95] |
43 | Quercetin glucuronide | C21H17O13 | 6.27 | 477.0204 | 301 | Flavonol | Abu-Reidah et al. [2] |
44 | (Epi)gallocatechin gallate III | C22H18O11 | 6.36 | 457.1225 | 305,169,125 | Flavan-3-ol | Wen et al. [95] |
45 | Kaempferol-O-hexoside | C21H20O11 | 6.41 | 447.1767 | 283,255,147 | Flavonol | Kelebek [45] |
46 | (Epi)catechin-3-O-(4-O-methyl) gallate | C23H20O10 | 6.60 | 455.1686 | 289,183 | Flavan-3-ol | Kelebek [45] |
47 | (Epi)catechin-hexoside | C21H24O11 | 6.84 | 451.0646 | 289 | Flavan-3-ol | Liu et al. [54] |
48 | Kaempferol-O-trihexosyl-pentoside | C38H47O24 | 7.19 | 887.2621 | 285 | Flavonol | Abu-Reidah et al. [1] |
49 | (Epi)gallocatechin gallate dihydrate II | C22H22O13 | 8.15 | 493.0708 | 457,305,169,125 | Flavan-3-ol | Shevchuk et al. [80] |
50 | Hydroxy-octadecatrienoic acid | C18H30O3 | 11.59 | 293.2600 | 221,192,71 | Fatty acid | Liu et al. [54] |
51 | Hydroxyoctadecenoic acid | C18H34O3 | 14.21 | 297.115 | 279,183,155 | Fatty acid | Liu et al. [54] |
52 | Theaflavin-3,3'-digallate | C43H32O20 | 14.69 | 867.3915 | 563,545,527,501,407 | Polyphenol | He et al. [33] |