Table 2 Results of UHPLC-Q-Orbitrap-HRMS analysis
No | tR (min) | [M-H]− | [M + H]+ | Error (ppm) | Formula | MS/MS | Identification |
|---|---|---|---|---|---|---|---|
1 | 2.48 | 191.05595 | 4.9171 | C7H12O6 | 173 (5), 127 (10), 93 (20), 85 (40) | Quinic acid | |
2 | 2.79 | 331.06683 | 2.5990 | C13H16O10 | 271 (10), 211 (50), 169 (100), 125 (60) | Galloyl-glucoside | |
3 | 3.20 | 331.06680 | 2.5068 | C13H16O10 | 271 (20), 211 (30), 169 (100), 125 (60) | Galloyl-glucoside | |
4 | 3.36 | 481.06274 | 3.0404 | C20H18O14 | 331(10), 313 (5), 301 (100), 275 (60), | HHDP-glucoside | |
5 | 4.87 | 169.01407 | 4.9285 | C6H12O7 | 257 (30), 169 (40), 125 (30) | Gallic acid | |
6 | 7.44 | 483.07849 | 3.2285 | C20H20O14 | 125 (100) | Di-galloyl-glucoside | |
7 | 10.90 | 483.07962 | 3.2285 | C20H20O14 | 313 (20), 271 (5), 211 (5), 169 (100), 125 (70) | Di-galloyl-glucoside | |
8 | 23.98 | 483.07837 | 2.9785 | C20H20O14 | 313 (20), 271 (5), 211 (5), 169 (100), 125 (70) | Di-galloyl-glucoside | |
9 | 24.94 | 183.02925 | 2.4656 | C8H8O5 | 331 (10), 313 (20), 271 (30), 211 (80), 169 (100), 25 (70) | Methylgallate | |
10 | 25.42 | 483.07858 | 3.4181 | C20H20O14 | 169 (20), 125 (30) | Di-galloyl-glucoside | |
11 | 26.93 | 635.08850 | 0.9618 | C27H24O18 | 331 (10), 313 (20), 271 (70), 211 (70), 169 (100), 125 (60) | Tri-galloyl-glucoside | |
12 | 29.54 | 635.08960 | 2.6917 | C27H24O18 | 483 (20), 465 (60), 313 (30), 169 (100), 125 (70) | Tri-galloyl-glucoside | |
13 | 32.91 | 635.0899 | 3.8451 | C27H24O18 | 483 (20), 465 (40), 313 (32), 169 (100), 125 (80) | Tri-galloyl-glucoside | |
14 | 35.79 | 635.09015 | 3.9612 | C27H24O18 | 483 (20), 465 (80), 313 (30), 169 (100), 125 (80) | Tri-galloyl-glucoside | |
15 | 37.56 | 197.04541 | 4.8734 | C9H10O5 | 169 (50), 125 (40) | Ethyl gallate | |
16 | 42.42 | 300.99780 | –0.3017 | C14H6O8 | 257 (10), 229 (10), 185 (5) | Ellagic acid | |
17 | 66.51 | 165.05573 | 6.6912 | C9H10O3 | 137 (80), 108 (20), 93 (80 | Methyl p-hydroxybenzoate | |
18 | 80.22 | 287.09277 | 4.7837 | C16H16O5 | 218 (100), 190 (20), 173 (5) | L-shikonin | |
19 | 84.29 | 627.2245 | 3.3077 | C36H36O10 | 567 (80), 507 (100), 463 (50), 410 (20), 347 (10), 284 (10) | 6-(11′-Deoxyalkannin)-alkannin /shikonin isobutyrylate | |
20 | 97.44 | 387.14536 | 3.9409 | C21H24O7 | 285 (5), 269 (70), 251 (60), 225 (30), 186 (20), 117 (100) | β-Hydroxy isovaleryl Shikonin | |
21 | 100.55 | 329.10321 | 3.7852 | C18H18O6 | 269 (100), 251 (90), 225 (40), 186 (50) | Acetylshikonin | |
22 | 101.65 | 271.0963 | –0.5217 | C16H16O4 | 253 (60), 243 (20), 229 (90), 225 (40), 137 (70), 93 (20) | Shikonin | |
23 | 101.69 | 429.15564 | 2.9022 | C23H26O8 | 369 (5), 269 (100), 251 (40), 225 (30), 186 (20) | β-Acetoxy isoamyl acarnin | |
24 | 106.18 | 357.13461 | 3.7750 | C20H22O6 | 269 (100), 251 (70), 225 (60), 186 (30) | Isobutyryl Shikonin | |
25 | 110.49 | 271.0963 | –0.5217 | C16H14O4 | 253 (60), 229 (100), 165 (20), 137 (80) | Deoxyshikonin | |
26 | 110.51 | 369.13449 | 3.3216 | C21H22O6 | 269 (100), 251 (80), 225 (50), 186 (40) | β,β′-Dimethyl acryloyl Shikonin | |
27 | 111.596 | 455.35361 | 3.5914 | C30H48O3 | 153 (5), 113 (10), 69 (30) | Ursolic acid | |
28 | 112.85 | 269.08228 | 271.09647 | –0.0715 | C16H14O4 | 253 (60), 229 (100), 165 (30), 137 (70) | Deoxyshikonin-isomer |
29 | 112.90 | 371.15012 | 3.2361 | C21H24O6 | 269 (100), 251 (70), 225 (30), 186 (40) | α-Methyl n-butyryl shikonin/ isovaleryl Shikonin |