Table 2 List of compounds detected by UHPLC/MS in dusehri mango pulp extract at ripening stages I-V. (RT Retention time; MFG molecular formula generator; MFE Molecular features extraction).
m/z | Name | Formula | RT | Actual Mass | Score (MFG) | Difference (MFG, ppm) | Ions | Height | Vol | Hits (DB) | Score (MFE) |
|---|---|---|---|---|---|---|---|---|---|---|---|
Stage I (RS-I) | |||||||||||
119.0363 | Purine | C5H4N4 | 0.623 | 120.0436 | 85.1 | −0.44 | 2 | 150,122 | 617,323 | 1 | 97.8 |
179.0579 | Theobromine | C7H8N4O2 | 0.628 | 180.0652 | 95.51 | −2.6 | 8 | 1,705,881 | 12,599,008 | 3 | 100 |
165.0419 | 1-Methylxanthine | C6H6N4O2 | 0.639 | 166.0492 | 98.91 | −0.63 | 3 | 70,585 | 221,444 | 5 | 100 |
404.1078 | (3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid | C21H20FNO4 | 0.652 | 369.1384 | 89.43 | −0.35 | 4 | 948,508 | 4,922,716 | 1 | 100 |
439.0872 | 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside) | C19H20O12 | 0.654 | 440.0945 | 86.31 | 2.17 | 3 | 123,293 | 716,409 | 3 | 90.8 |
387.1178 | Fructoselysine 6-phosphate | C12H25N2O10P | 0.657 | 388.1249 | 98.24 | −2.61 | 4 | 1,935,795 | 12,146,067 | 1 | 100 |
539.1407 | Panose | C18H32O16 | 0.659 | 504.17 | 76.19 | −1.88 | 11 | 75,860 | 746,211 | 10 | 82.2 |
295.0692 | Flunixin | C14H11F3N2O2 | 0.69 | 296.0768 | 94.83 | 1.15 | 4 | 121,568 | 477,208 | 6 | 100 |
193.0722 | Quebrachitol | C7H14O6 | 0.719 | 194.0794 | 97.96 | −1.99 | 8 | 105,214 | 732,295 | 10 | 95.2 |
475.1321 | Marchantin A | C28H24O5 | 0.721 | 440.1626 | 99.06 | 1.7 | 2 | 86,200 | 377,098 | 1 | 100 |
515.1271 | b-D-Glucuronopyranosyl-(1->3)-a-D-galacturonopyranosyl-(1->2)-L-rhamnose | C18H28O17 | 0.985 | 516.1342 | 74.1 | −2.98 | 3 | 253,116 | 1,556,134 | 3 | 87 |
331.0683 | beta-Glucogallin | C13H16O10 | 1.127 | 332.0755 | 95.19 | −3.58 | 8 | 223,748 | 1,730,581 | 9 | 100 |
129.0196 | Glutaconic acid | C5H6O4 | 1.191 | 130.027 | 98.53 | −2.83 | 3 | 94,648 | 471,324 | 9 | 100 |
147.0301 | 2-Dehydro-3-deoxy-D-xylonate | C5H8O5 | 1.195 | 148.0374 | 87.29 | −1.2 | 4 | 166,010 | 845,602 | 10 | 100 |
405.0504 | 1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate) | C15H18O11S | 1.242 | 406.0578 | 90.62 | −2 | 4 | 166,168 | 989,726 | 1 | 100 |
169.0145 | 2,4,6-Trihydroxybenzoic acid | C7H6O5 | 1.553 | 170.0218 | 99.18 | −1.73 | 3 | 123,580 | 600,554 | 3 | 100 |
205.0364 | Methylisocitric acid | C7H10O7 | 1.631 | 206.0436 | 95.27 | −4.82 | 4 | 2,546,943 | 20,130,486 | 5 | 100 |
111.0093 | 3-Furoic acid | C5H4O3 | 1.656 | 112.0166 | 85.68 | −4.83 | 2 | 1,153,582 | 8,588,875 | 4 | 100 |
173.01 | Aconitic acid | C6H6O6 | 1.658 | 174.0172 | 96.52 | −4.47 | 4 | 744,944 | 5,694,116 | 4 | 100 |
183.0303 | 4-O-Methyl-gallate | C8H8O5 | 6.607 | 184.0375 | 99.22 | −1.98 | 9 | 210,223 | 2,342,182 | 4 | 100 |
Stage I (RS-I) | |||||||||||
119.0363 | Purine | C5H4N4 | 0.623 | 120.0436 | 85.1 | −0.44 | 2 | 150,122 | 617,323 | 1 | 97.8 |
179.0579 | Theobromine | C7H8N4O2 | 0.629 | 180.0653 | 95.14 | −3.05 | 9 | 1,787,682 | 13,222,566 | 3 | 100 |
521.175 | Glucosylgalactosyl hydroxylysine | C18H34N2O13 | 0.636 | 486.2058 | 85.41 | −1.24 | 3 | 153,563 | 529,449 | 2 | 94.5 |
165.0418 | 1-Methylxanthine | C6H6N4O2 | 0.639 | 166.0492 | 97.12 | −0.59 | 3 | 114,676 | 351,582 | 5 | 90.8 |
404.1082 | (3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid | C21H20FNO4 | 0.653 | 369.1389 | 98.27 | −1.2 | 5 | 947,277 | 5,001,359 | 1 | 100 |
387.1179 | Thr-Phe-OH | C19H20N2O7 | 0.658 | 388.1251 | 79.21 | 5.15 | 4 | 1,989,162 | 12,432,013 | 8 | 100 |
539.1406 | Panose | C18H32O16 | 0.66 | 504.1714 | 87.31 | −4.76 | 8 | 66,828 | 799,564 | 10 | 80 |
193.0718 | Quebrachitol | C7H14O6 | 0.72 | 194.0805 | 89.9 | −7.7 | 6 | 75,956 | 535,002 | 10 | 94.1 |
475.1328 | Marchantin A | C28H24O5 | 0.721 | 440.1632 | 89.27 | −1.27 | 2 | 115,569 | 519,942 | 1 | 100 |
111.0089 | 3-Furoic acid | C5H4O3 | 0.907 | 112.0162 | 87.68 | −1.14 | 2 | 98,499 | 372,122 | 4 | 91.5 |
191.0205 | Citric acid | C6H8O7 | 0.907 | 192.0277 | 97.36 | −3.72 | 4 | 2,196,824 | 8,734,044 | 10 | 100 |
331.0684 | beta-Glucogallin | C13H16O10 | 1.126 | 332.074 | 95.25 | 1.02 | 8 | 206,172 | 1,702,178 | 9 | 100 |
129.0196 | Glutaconic acid | C5H6O4 | 1.19 | 130.027 | 96.43 | −2.88 | 3 | 91,235 | 476,037 | 9 | 100 |
147.0301 | 2-Dehydro-3-deoxy-D-xylonate | C5H8O5 | 1.195 | 148.0374 | 99.74 | −1.31 | 5 | 171,773 | 862,991 | 10 | 100 |
147.0301 | 2-Dehydro-3-deoxy-D-xylonate | C5H8O5 | 1.195 | 148.0374 | 99.74 | −1.31 | 5 | 171,773 | 862,991 | 10 | 100 |
205.0362 | Methylisocitric acid | C7H10O7 | 1.63 | 206.0435 | 96.65 | −4 | 4 | 2,335,103 | 17,969,756 | 5 | 100 |
173.0097 | Aconitic acid | C6H6O6 | 1.658 | 174.0169 | 98.7 | −2.62 | 4 | 614,105 | 4,714,870 | 4 | 100 |
183.0302 | 4-O-Methyl-gallate | C8H8O5 | 6.615 | 184.0375 | 99.16 | −1.75 | 8 | 124,161 | 1,349,810 | 4 | 100 |
Stage III (RS-III) | |||||||||||
179.0579 | Theobromine | C7H8N4O2 | 0.628 | 180.0652 | 95.1 | −2.74 | 9 | 975,984 | 6,583,885 | 3 | 95.8 |
404.108 | (3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid | C8H8O5 | 0.652 | 369.1387 | 84.61 | −2.37 | 4 | 124,627 | 4,779,730 | 1 | 100 |
135.0307 | Hypoxanthine | C28H24O5 | 0.654 | 136.0381 | 83.69 | 3.17 | 2 | 45,248 | 249,623 | 5 | 83.1 |
387.1178 | Fructoselysine 6-phosphate | C5H4N4O | 0.657 | 388.125 | 99.18 | 1.72 | 6 | 158,913 | 11,838,859 | 1 | 100 |
475.1336 | Marchantin A | C7H10O7 | 0.717 | 440.164 | 85.48 | −2.38 | 2 | 627,941 | 991,297 | 1 | 80.5 |
275.0237 | Dihydroferulic acid 4-sulfate | C12H25N2O10P | 0.719 | 276.0312 | 69.77 | −2.98 | 2 | 1,287,524 | 343,357 | 3 | 94.5 |
205.0356 | Methylisocitric acid | C7H8N4O2 | 1.454 | 206.0429 | 99.66 | −1.18 | 3 | 4,791,267 | 411,990 | 5 | 86.2 |
173.0096 | Aconitic acid | C10H12O7S | 1.65 | 174.0169 | 98.81 | −2.59 | 3 | 249,182 | 1,189,364 | 4 | 100 |
183.0302 | 4-O-Methyl-gallate | C6H6O6 | 6.627 | 184.0375 | 99.52 | −1.52 | 7 | 462,805 | 953,867 | 4 | 100 |
Stage IV (RS-IV) | |||||||||||
179.0579 | Theobromine | C7H8N4O2 | 0.597 | 180.0653 | 94.77 | −3.03 | 12 | 1,466,857 | 10,102,145 | 3 | 92.8 |
135.0312 | Hypoxanthine | C5H4N4O | 0.617 | 136.0386 | 96.62 | −0.57 | 4 | 182,464 | 612,985 | 5 | 80 |
404.1082 | (3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid | C21H20FNO4 | 0.621 | 369.1389 | 99.18 | −1.41 | 4 | 768,330 | 4,232,592 | 1 | 100 |
439.0865 | 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside) | C19H20O12 | 0.621 | 440.0935 | 79.35 | 4.47 | 6 | 211,532 | 1,392,198 | 2 | 80 |
387.1177 | Fructoselysine 6-phosphate | C12H25N2O10P | 0.623 | 388.1249 | 94.62 | −0.29 | 6 | 1,758,220 | 10,775,118 | 1 | 100 |
475.1337 | Marchantin A | C28H24O5 | 0.68 | 440.1642 | 99.17 | −1.53 | 2 | 335,321 | 1,601,698 | 1 | 88.4 |
111.009 | 3-Furoic acid | C5H4O3 | 0.872 | 112.0163 | 87.12 | −2.55 | 5 | 97,644 | 358,620 | 4 | 81.2 |
147.0304 | 2-Dehydro-3-deoxy-D-xylonate | C5H8O5 | 1.205 | 148.0377 | 86.04 | −3.35 | 2 | 186,260 | 733,476 | 10 | 81.9 |
205.0358 | Methylisocitric acid | C7H10O7 | 1.458 | 206.0431 | 98.9 | −2.24 | 3 | 60,884 | 370,382 | 5 | 92.1 |
169.0144 | 2,4,6-Trihydroxybenzoic acid | C7H6O5 | 1.595 | 170.0217 | 99.76 | −0.92 | 3 | 91,812 | 538,634 | 3 | 100 |
173.0095 | Aconitic acid | C6H6O6 | 1.68 | 174.0168 | 99.14 | −2.14 | 3 | 158,956 | 1,008,288 | 4 | 100 |
183.0302 | 4-O-Methyl-gallate | C8H8O5 | 6.638 | 184.0375 | 99.35 | −1.67 | 4 | 130,392 | 1,194,642 | 4 | 100 |
Stage V (RS-V) | |||||||||||
215.0349 | Theobromine | C7H8N4O2 | 0.629 | 180.0656 | 94.48 | −5.02 | 4 | 1,067,215 | 3,278,844 | 9 | 100 |
404.1079 | (3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid | C21H20FNO4 | 0.653 | 369.1386 | 91.38 | −2.18 | 4 | 691,905 | 3,733,154 | 1 | 100 |
387.1175 | Fructoselysine 6-phosphate | C12H25N2O10P | 0.653 | 388.1247 | 96.28 | −2.49 | 4 | 1,743,285 | 10,191,152 | 1 | 100 |
521.1742 | Artelastochromene | C30H30O6 | 0.662 | 486.2049 | 87.19 | −1.24 | 3 | 102,469 | 476,612 | 2 | 85.2 |
475.1333 | Marchantin A | C28H24O5 | 0.713 | 440.1638 | 94.62 | −1.82 | 2 | 326,400 | 1,464,322 | 1 | 100 |
111.0089 | 3-Furoic acid | C5H4O3 | 0.904 | 112.0161 | 87.57 | −0.67 | 2 | 106,348 | 381,966 | 4 | 100 |
191.0204 | Citric acid | C6H8O7 | 0.904 | 192.0276 | 97.67 | −3.35 | 4 | 2,060,365 | 7,313,080 | 10 | 100 |
331.0681 | beta-Glucogallin | C13H16O10 | 1.12 | 332.0753 | 96.22 | −2.98 | 7 | 107,010 | 759,351 | 9 | 100 |
129.0194 | Glutaconic acid | C5H6O4 | 1.184 | 130.0267 | 87.55 | −0.62 | 2 | 83,442 | 392,633 | 9 | 100 |
147.0304 | 2-Dehydro-3-deoxy-D-xylonate | C5H8O5 | 1.191 | 148.0377 | 98.48 | −3.31 | 3 | 171,593 | 799,700 | 10 | 100 |
205.0356 | Methylisocitric acid | C7H10O7 | 1.449 | 206.043 | 99.25 | −1.48 | 3 | 60,622 | 322,876 | 5 | 100 |
169.0144 | 2,4,6-Trihydroxybenzoic acid | C7H6O5 | 1.57 | 170.0216 | 99.73 | −0.74 | 3 | 109,566 | 684,992 | 3 | 100 |
173.0097 | Aconitic acid | C6H6O6 | 1.646 | 174.0169 | 98.4 | −2.67 | 3 | 85,017 | 522,133 | 4 | 100 |
183.0302 | 4-O-Methyl-gallate | C8H8O5 | 6.614 | 184.0374 | 99.46 | −1.42 | 8 | 156,252 | 1,430,732 | 4 | 100 |