ID. | Rt (min) | Molecular ion (M-H)– | Molecular ion formula | Error ppm | Fragment ions (MS/MS) | Identification |
---|---|---|---|---|---|---|
Sugars and amino acids | ||||||
1 | 0.92 | 114.0559 | C5H9NO2– | 4.87 | 84, 76, 58 | Proline |
2 | 0.96 | 116.0718 | C5H11NO2– | -0.31 | 97, 75, 64, 51 | Valine |
3 | 0.97 | 179.0566 | C6H11O6– | -3.4 | 151, 131, 120, 75, 71 | Hexose (Glucose) |
4 | 1.08 | 195.0511 | C6H11O7– | 0.47 | 129, 87, 75, 56 | Gluconic acid |
5 | 1.16 | 128.0354 | C5H6NO3– | -0.8 | 111, 93, 82, 74, 67 | Pyroglutamic acid |
6 | 1.18 | 164.0719 | C9H10NO2– | -0.97 | 147, 118, 103, 97, 72 | Phenylalanine |
7 | 1.23 | 130.0872 | C6H12NO2– | 1.81 | 112, 88, 66 | Isoleucine |
8 | 1.45 | 326.1248 | C15H20NO7– | -0.86 | 164, 147 | Phenylalanine glucoside |
Organic and phenolic acids | ||||||
9 | 1.53 | 115.0034 | C4H3O4– | 0.69 | 89, 71, 52 | Fumaric acid |
10 | 1.79 | 117.0191 | C4H5O4– | 2.46 | 99, 73 | Succinic acid |
11 | 1.83 | 133.0143 | C4H5O5– | -0.66 | 115, 71 | Malic acid |
12 | 1.99 | 173.0815 | C8H13O4– | 2.59 | 129, 111, 83, 57 | Diethyl succinic acid |
13 | 2.01 | 191.0197 | C6H7O7– | 0.18 | 111, 87, 85 | Citric acid |
14 | 2.59 | 191.0568 | C7H11O6– | 2.24 | 137, 85 | Quinic acid |
15 | 2.87 | 121.0299 | C7H5O2– | -3.53 | 121, 92 | Benzoic acid |
16 | 3.23 | 137.0249 | C7H5O3– | 3.38 | 93, 65 | Hydroxy benzoic acid |
17 | 3.36 | 151.0388 | C8H7O3– | 8.58 | 139, 137, 129, 119, 109, 107, 102 | Methoxy benzoic acid |
18 | 3.89 | 153.0190 | C7H5O4– | 2.33 | 109, 108 | Protocatechuic acid |
21 | 3.96 | 167.0349 | C8H7O4– | 0.93 | 152, 108 | Vanillic acid |
22 | 4.28 | 315.0721 | C13H15O9– | 2.19 | 236, 153, 108 | Protocatechuic acid glucoside |
19 | 4.31 | 329.0876 | C14H17O9– | 2.45 | 167, 152, 123, 108 | Vanillic acid glucoside |
20 | 4.57 | 341.0879 | C15H17O9– | 2.74 | 179, 146, 135, 116 | Caffeic acid glucoside |
23 | 5.03 | 295.0456 | C13H11O8– | 1.62 | 163, 119 | Coumaric acid pentoside |
24 | 5.71 | 325.0914 | C7H13O7– | -0.22 | 163, 119 | Coumaric acid glucoside |
25 | 6.17 | 343.1021 | C15H19O9– | 0.59 | 181, 163, 135, 119 | Dihydrocaffeic acid glucoside |
26 | 6.28 | 147.0655 | C9H7O2– | 0.91 | 103, 89, 77, 61 | Cinnamic acid |
27 | 6.92 | 193.0494 | C10H9O4– | -0.84 | 178, 165, 149, 134, 117 | Ferulic acid |
28 | 7.87 | 353.0873 | C16H17O9– | 1.64 | 191, 179, 135 | Chlorogenic acid |
Coumarins | ||||||
29 | 6.89 | 339.0724 | C15H15O9– | -0.34 | 177 | Esculin |
30 | 9.10 | 177.0128 | C9H5O4– | 2.84 | 163, 133, 105, 89, 65 | Esculetin |
Flavonoids | ||||||
31 | 10.02 | 739.2060 | C40H35O14– | -2.99 | 431, 285, 284 | Kaempferol 3-O-rhamnosyl rutinoside |
32 | 10.05 | 623.1594 | C28H31O16– | 5.47 | 315, 300, 271, 243, 151 | Isorhamnetin 3-O-robinobioside (Narcissin) |
33 | 11.13 | 609.1435 | C27H29O16– | 3.81 | 463, 300 | Quercetin 3-rutinoside (Rutin) |
34 | 11.14 | 593.1445 | C28H31O16– | 0.45 | 431, 285 | Kaempferol 3-O-rutinoside |
35 | 11.90 | 577.1569 | C27H29O14– | -0.47 | 431, 285, 284, 255 | Kaempferol 3,7-di-O- rhamnoside (Kaempferitrin) |
36 | 12.37 | 447.0907 | C21H19O11– | 4.71 | 357, 339, 327, 297, 285 | Luteolin-8-C-glucoside (Orientin) |
37 | 13.42 | 477.1026 | C22H21O12– | 6.51 | 315, 314, 300, 151 | Isorhamnetin 3-O-glucoside |
38 | 13.56 | 463.0837 | C21H19O12– | -0.26 | 300, 271, 255, 179, 151 | Quercetin 3-O-glucoside (Isoquercetin) |
39 | 13.61 | 447.0903 | C21H19O11– | 5.97 | 285, 284, 151 | Kaempferol 3-O-glucoside (Astragalin) |
40 | 13.79 | 431.0964 | C21H19O10– | 3.95 | 341, 311, 283, 269 | Apigenin-8-C-glucoside (Vitexin) |
41 | 14.95 | 301.0353 | C15H9O7– | 1.19 | 179, 151 | Quercetin |
42 | 15.08 | 269.0483 | C15H9O5– | -8.3 | 238, 211, 167, 112 | Apigenin |
Fatty acids and lipids | ||||||
43 | 17.82 | 277.2168 | C18H29O2– | -0.5 | 233, 127, 59 | Linolenic acid |
44 | 17.99 | 279.2329 | C18H31O2– | -0.93 | 165, 96, 59 | Linoleic acid |
45 | 18.08 | 325.1831 | C18H29O5– | 2.12 | 237, 121 | Trihydroxy octadecatrienoic acid |
46 | 19.22 | 297.2424 | C18H33O3– | 3.57 | 279, 261, 239, 183 | Hydroxy oleic acid |
47 | 19.31 | 311.2212 | C18H31O4– | 3.64 | 223, 183, 87, 57 | Octadecendioic acid |
48 | 19.46 | 327.2909 | C20H39O3– | -0.70 | 183 | Hydroxy eicosanoic acid |
49 | 19.65 | 383.3537 | C24H47O3– | -0.53 | 337 | Hydroxy tetracosanoic acid |
50 | 20.13 | 593.2729 | C27H46O12P– | -2.50 | 277, 241, 152, 78 | PI(18:3) |
51 | 20.21 | 255.2321 | C16H31O2– | 3.51 | 211, 196 | Palmitic acid |
52 | 21.09 | 507.2719 | C24H45O9P | -2.1 | 279, 227, 152 | PG(18:2) |
53 | 21.13 | 595.2889 | C27H48O12P– | 0.31 | 279, 241, 152, 78 | PI(18:2) |
54 | 21.19 | 433.2352 | C21H38O7P– | -1.9 | 297, 275, 198, 152 | PA(18:2) |
55 | 21.28 | 853.4798 | C45H74O13P– | -8.7 | 277, 241, 152 | PI(18:3/18:3) |
56 | 21.67 | 695.4635 | C39H68O8P– | -2.41 | 279, 152 | PA(18:2/18:2) |
57 | 22.19 | 825.4540 | C43H70O13P– | -2.3 | 277, 259, 249, 241, 152, 78 | PI(16:3/18:2) |
58 | 22.40 | 671.4639 | C37H68O8 P– | -2.70 | 279, 255, 152, 78 | PA(18:2/16:0) |
59 | 22.79 | 695.4641 | C39H68O8P– | -2.30 | 281, 277, 182, 152 | PA(18:3/18:1) |
60 | 23.38 | 741.4694 | C40H70O10P– | -3.10 | 277, 227, 152, 78 | PG(16:1/18:3) |
61 | 23.55 | 833.5167 | C43H78O13P– | 0.52 | 279, 255, 241, 152, 78 | PI(18:2/16:0) |
62 | 24.26 | 743.4847 | C40H72O10P– | -3.9 | 279, 255, 152, 78 | PG(18:2/16:1) |