Table 4 Q-TOF LC/MS/MS-based tentative identification of metabolites in the aqueous (HQ) and hydroalcoholic (HC) extracts of the aerial parts of SP in positive ionization mode.
No. | Identification | RT (Min.) | Precursor (m/z) M+ | Height | Area | Error (PPM) | Formula | Chemical class | Sub chemical class | Fragmentation | S.persica | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
SC | SQ | |||||||||||
1 | 4-Aminophenol | 1.125533 | 110.0087 | 138269.8 | 873819.8 | -1.5 | C6H7NO | Miscellaneous | Aniline and substituted anilines | 65.96812:72 66.02318:399 67.68119:150 68.98392:1906 82.00482:72 86.99682:72 96.98888:72 109.99813:72 110.00109:72 | √ | |
2 | Arginine | 1.178533 | 175.1198 | 24529.67 | 108712.2 | -3.7 | C6H14N4O2 | Amino acid | L-alpha-amino acids | 60.05364:365 70.06517:2206 116.07864:251 130.10142:215 175.12253:770 | √ | √ |
3 | Sinapyl aldehyde | 1.1896 | 208.9718 | 13190.67 | 56900.33 | 0 | C11H12O4 | Phenolic | Methoxyphenols | 126.95402:72 127.02085:72 149.13929:72 208.97684:215 209.14427:72 | √ | |
4 | Asparagine | 1.206017 | 133.0619 | 17899.11 | 111,327 | -6.7 | C4H8N2O3 | Amino acid | Asparagine and derivatives | 70.0271:107 73.79171:149 74.02723:950 87.05749:322 116.03262:143 133.06858:179 | √ | |
5 | N, N-Dimethylglycine | 1.23135 | 104.1069 | 535757.4 | 3,120,207 | -1.5 | C4H9NO2 | Amino acid | Alpha amino acids | 56.04938:445 57.89759:263 58.06749:24253 59.07691:2236 60.08408:17989 71.07564:215 88.0803:107 103.79657:215 104.11045:8147 | √ | |
6 | Tyrosine | 1.244683 | 182.0776 | 249,267 | 1,546,365 | 2.5 | C9H11NO3 | Amino acid | Tyrosine and derivatives | 58.06561:520 88.07796:504 110.06071:641 181.51091:215 182.08212:11389 | √ | √ |
7 | Glucosamine hydrochloride | 1.244683 | 180.0843 | 20835.22 | 186863.5 | 7.4 | C6H13NO5 | Sugar | Hexoses | 85.02737:107 120.95468:143 127.04612:107 180.10569:916 | √ | |
8 | Glycine-Betaine | 1.257517 | 118.0879 | 9869.777 | 45713.99 | -9.2 | C5H11NO2 | Amino acid | Alpha amino acids | 57.90861:75 58.06776:2021 59.07501:360 76.93261:108 118.08638:689 | √ | √ |
9 | Trigonelline | 1.270017 | 138.0552 | 35976.11 | 159976.9 | -5.4 | C7H7NO2 | Alkaloid | Alkaloids and derivatives | 52.0327:179 53.04398:287 65.04257:628 78.03876:481 79.04748:251 92.04979:1077 93.06056:576 94.06863:1116 138.05703:3301 | √ | √ |
10 | Xanthosine-5’-monophosphate | 1.283017 | 365.1071 | 28232.67 | 210522.5 | -2.2 | C10H13N4O9P | Miscellaneous | Purine ribonucleoside monophosphates | 160.10147:107 183.08183:109 185.04751:696 203.05798:1449 365.1129:3621 | √ | √ |
11 | 5-Oxoproline | 1.342933 | 130.0866 | 4517.889 | 34908.17 | -2.5 | C5H7NO3 | Amino acid | Alpha amino acids and derivatives | 55.05792:143 56.96657:72 67.04389:72 70.07446:72 71.9307:72 77.04394:72 82.06897:179 83.81804:74 84.08458:1185 130.07878:215 | √ | |
12 | Cytosine | 1.355433 | 112.0502 | 27208.78 | 93215.98 | -2 | C4H5N3O | Miscellaneous | Pyrimidones | 51.01486:73 52.01829:439 67.03457:250 68.01861:217 69.04502:215 71.02327:72 94.04117:250 95.02975:1111 112.05765:714 | √ | |
13 | Cytidine | 1.355433 | 244.0931 | 16469.45 | 48608.02 | 0.5 | C9H13N3O5 | Miscellaneous | Pyrimidine nucleosides | 112.05157:2027 244.05241:287 | √ | |
14 | Beta-Homoproline | 1.35985 | 130.0869 | 10855.44 | 43756.41 | 0.1 | C6H11NO2 | Amino acid | Pyrrolidines | 55.05398:72 56.05811:107 60.98971:109 69.07115:73 70.07233:405 77.04417:109 82.07688:73 84.08481:407 130.09182:287 | √ | √ |
15 | Resveratrol | 1.398017 | 229.1541 | 16432.33 | 144869.6 | 0.5 | C14H12O3 | Phenolic | Stilbenes | 58.06979:233 60.08204:161 70.06982:954 124.07763:161 142.09157:1295 144.10855:200 170.08351:125 229.15744:2846 | √ | √ |
16 | Cystine | 1.41035 | 240.9655 | 3606.667 | 22858.27 | 9.5 | C6H12N2O4S2 | Amino acid | L-cysteine-S-conjugates | 58.06764:381 70.06746:125 84.96228:347 128.10841:143 152.95021:215 194.9585:107 196.09588:161 241.15775:2700 | √ | |
17 | Phenylalanine | 1.432083 | 166.0828 | 31650.78 | 330228.3 | 0.9 | C9H11NO2 | Amino acid | Phenylalanine and derivatives | 58.06978:143 73.06584:107 122.10052:217 149.11502:74 165.56877:110 166.08522:2000 | √ | |
18 | Cinnamate | 1.59775 | 149.0199 | 18448.45 | 81100.52 | C9H8O2 | Phenolic acid | Cinnamic acids | 55.05393:289 59.05098:322 60.98955:256 65.03804:63573.06343:179 80.0299:107 93.03344:179 121.02941:469 149.02207:810 | √ | ||
19 | Adenine | 1.6395 | 136.0613 | 12353.78 | 150922.3 | 4.9 | C5H5N5 | Miscellaneous | 6-aminopurines | 65.04024:287 92.02804:215 109.01407:143 119.03638:322 136.06971:817 | √ | √ |
20 | Nicotinamide | 2.0009 | 123.0544 | 4064.889 | 51809.13 | 0.3 | C6H6N2O | Miscellaneous | Nicotinamides | 51.02327:26 53.04006:77 55.93346:26 77.04175:3178.03654:164 79.05779:3180.05284:387 81.93883:6796.05155:26 123.06075:292 | √ | |
21 | 4-Hydroxy-L-proline | 2.066383 | 132.0996 | 3276.111 | 32661.35 | 9.7 | C5H9NO3 | Amino acid | Proline and derivatives | 55.96055:54 71.9306:54 86.09832:179 91.0606:72 132.10939:54 | √ | |
22 | Beta-Indoleacetic acid | 2.102317 | 176.091 | 4033.778 | 62939.56 | -0.3 | C10H9NO2 | Miscellaneous | Indole-3-acetic acid derivatives | 56.05378:108 84.04841:562 130.0916:179 131.03393:72 176.09539:143 | √ | |
23 | Guanosine | 2.220717 | 284.1006 | 1652.222 | 21894.74 | 1.4 | C10H13N5O5 | Miscellaneous | Purine nucleosides | 110.04005:50 135.03104:186 152.06457:714 178.93293:29 196.94352:21 206.94043:21 224.93203:21 242.95097:29 284.09099:21 | √ | |
24 | Piperidine | 2.2828 | 86.05953 | 4187 | 44180.48 | -0.7 | C5H11N | Miscellaneous | Piperidines | 58.06788:36 69.03369:96 71.95499:36 86.06466:629 | √ | |
25 | 2’-Deoxyadenosine | 3.126483 | 252.1226 | 53142.11 | 420391.2 | 2.3 | C10H13N5O3 | Miscellaneous | Purine 2’-deoxyribonucleosides | 65.04247:219 91.05525:4103 120.08335:264 132.08018:85 133.07528:54 161.07144:49 217.20114:49 234.12226:148 235.21254:54 252.13074:1889 | √ | |
26 | Thymine | 3.777133 | 127.0479 | 2995.778 | 26929.87 | 4.7 | C5H6N2O2 | Miscellaneous | Hydroxypyrimidines | 54.0361:21 56.05179:43 57.03721:21 69.07588:21 71.95014:43 79.05777:21 81.07696:29 82.03342:21 84.96249:50 85.96772:36 109.04692:36 110.02828:50 127.05279:136 | √ | |
27 | Gossypin | 4.455683 | 481.13 | 2849.333 | 26555.84 | 1.5 | C21H20O13 | Phenolic | Flavonoid-8-O-glycosides | 434.83303:72 481.14086:899 | √ | √ |
28 | Daphnetin | 4.540517 | 179.1189 | 4415.778 | 45897.13 | -3.3 | C9H6O4 | Phenolic | 7,8-dihydroxycoumarins | 62.05734:72 77.04151:72 91.06073:322 118.06782:72 179.12146:430 | √ | √ |
29 | Trans-Zeatin riboside | 4.670183 | 352.0848 | 417682.6 | 4,935,544 | -4.7 | C15H21N5O5 | Miscellaneous | Purine nucleosides | 85.0354:322 185.0478:4418 190.03322:1678 201.03494:505 219.03657:1003 352.0905:7110 | √ | √ |
30 | Peonidin-3,5-O-di-beta-glucopyranoside | 4.717083 | 625.2059 | 9639.444 | 81586.17 | 3.7 | C28H33O16 | Phenolic | Anthocyanidin-5-O-glycosides | 463.1607:515 625.21213:6087 | √ | |
31 | Malvidin-3, 5-di-O-glucoside chloride | 4.928566 | 655.2173 | 4916.111 | 31211.15 | 4.4 | C29H35O17 | Phenolic | Anthocyanidin-5-O-glycosides | 493.17211:398 655.21731:3058 | √ | |
32 | Zearalenone | 5.069483 | 319.0758 | 1423.111 | 9479.74 | 8 | C18H22O5 | Phenolic | Zearalenones | 198.92991:107 282.88737:125 300.90293:107 319.09607:161 | √ | |
33 | Apigenin-7-O-glucoside | 5.201317 | 433.1488 | 6275.889 | 61621.42 | -1 | C21H20O10 | Phenolic | Flavonoid-7-O-glycosides | 175.03626:46 271.12228:92 368.82981:51 386.84638:36 433.15579:1510 | √ | √ |
34 | 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5’-monophosphate | 5.3863 | 339.1063 | 91490.55 | 642419.3 | -0.1 | C9H15N4O8P | Miscellaneous | 1-ribosyl-imidazolecarboxamides | 206.90734:161 224.91869:215 292.90231:90 338.041:90 339.11155:4904 | √ | |
35 | 3-Formylindole | 5.532467 | 146.0607 | 8512.111 | 90387.41 | -1.5 | C9H7NO | Miscellaneous | Indoles | 51.02507:72 65.04253:107 72.08409:158 77.04144:265 91.05796:193 104.05004:93 117.06636:129 118.06774:100 128.05714:100 146.06451:1964 | √ | |
36 | Apigenin 8-C-glucoside | 5.532467 | 433.1456 | 4258.222 | 34986.73 | 0.9 | C21H20O10 | Phenolic | Flavonoid 8-C-glycosides | 205.05895:310 266.08146:107 368.85141:60 433.16159:893 | √ | √ |
37 | S-Adenosyl-L-homocysteine | 6.049767 | 385.0865 | 28728.33 | 160880.2 | 6.7 | C14H20N6O5S | Miscellaneous | 5’-deoxy-5’-thionucleosides | 224.89751:143 320.89445:143 338.88798:107 385.09851:504 | √ | √ |
38 | N-6-(delta-2-Isopentenyl)adenosinehemihydrate | 6.101433 | 336.1068 | 69101.66 | 468080.8 | -1.5 | C15H21N5O4 | Miscellaneous | Purine nucleosides | 174.05477:287 185.03969:179 203.05381:125 335.05646:125 336.10674:6016 | √ | √ |
39 | 12-Oxo-10,15(Z)-Phytodienoic Acid | 6.338933 | 293.1009 | 233,821 | 1,548,849 | -2.4 | C18H28O3 | Miscellaneous | Prostaglandins and related compounds | 198.93786:36 206.90347:60 224.91042:36 292.17791:96 293.10555:8089 | √ | √ |
40 | Phenaturic acid | 6.441916 | 194.1166 | 24060.89 | 150047.3 | 0.2 | C10H11NO3 | Amino acid | N-acyl-alpha amino acids | 63.02663:72 65.04482:440 90.78329:123 91.05798:5045 123.05092:72 152.95359:107 194.12716:287 | √ | √ |
41 | Trans-Zeatin-9-glucoside | 6.49425 | 382.1851 | 12944.67 | 72989.14 | 2.4 | C16H23N5O6 | Sugar | Glycosylamines | 70.06737:854 91.05796:437 130.08824:251 160.1157:251 274.13469:358 382.09483:1286 | √ | √ |
42 | Quercetin | 6.6934 | 303.0504 | 28189.67 | 173799.2 | -0.2 | C15H10O7 | Phenolic | Flavonols | 137.02676:322 153.02337:618 155.04942:253 165.02377:394 201.05861:287 229.05472:586 257.05149:398 285.05759:215 303.05748:5617 | √ | √ |
43 | Uric acid | 6.899734 | 169.0751 | 6565.667 | 48,385 | 0.5 | C5H4N4O3 | Phenolic | Xanthines | 89.03997:107 115.05831:653 140.052:72 142.06797:107 168.07464:251 169.08307:1981 | √ | |
44 | Cyanidin-3-O-rutinoside | 7.055383 | 595.1628 | 3554.444 | 21721.75 | 1.7 | C27H31O15 | Phenolic | Anthocyanidin-3-O-glycosides | 287.06364:1660 449.11803:215 595.17251:179 | √ | √ |
45 | Syringaldehyde | 7.384367 | 183.0907 | 2742.222 | 28334.93 | 0.7 | C9H10O4 | Phenolic | Methoxyphenols | 56.94305:322 97.96767:107 115.06112:215 168.07443:107 183.10077:582 | √ | |
46 | Rutin | 7.384367 | 611.1572 | 23511.22 | 159357.1 | 5.4 | C27H30O16 | Phenolic | Flavonoid-3-O-glycosides | 85.03497:287 129.06257:430 147.06625:287 303.0573:11313 449.09412:215 465.11937:1147 611.18139:788 | √ | √ |
47 | Riboflavin | 7.724184 | 377.1228 | 16053.11 | 103336.3 | -3.8 | C17H20N4O6 | Miscellaneous | Flavins | 252.90662:72 294.89693:72 298.9118:72 302.07451:107 308.85179:72 312.91027:72 375.95279:73 376.79659:76 377.13657:2119 | √ | √ |
48 | Beta-homotryptophan-HCl | 8.7428 | 219.0978 | 29412.55 | 225276.3 | 3 | C12H14N2O2 | Amino acid | Beta amino acids and derivatives | 84.96223:143 200.9225:107 219.10313:921 | √ | √ |
49 | 4-Hydroxy-3-methoxycinnamaldehyde | 8.7428 | 179.1038 | 5119 | 40798.31 | 8.8 | C10H10O3 | Phenolic | Methoxyphenols | 91.06086:90 105.0726:107 133.10475:125 161.10378:90 179.11026:287 | √ | √ |
50 | 2’-Deoxycytidine | 8.747867 | 228.0996 | 1247.222 | 9484.676 | 2.3 | C9H13N3O4 | Miscellaneous | Pyrimidine 2’-deoxyribonucleosides | 140.95636:72 186.95863:72 187.07836:107 228.10747:107 | √ | |
51 | 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid | 8.837684 | 225.1379 | 234353.6 | 1,843,056 | 2.2 | C11H12O5 | Phenolic acid | Hydroxycinnamic acids | 63.02667:103 65.04258:2476 90.77795:263 91.05802:32946 108.08726:184 118.06782:198 130.06576:186 181.10765:115 225.14336:13375 | √ | √ |
52 | Jasmonic acid | 8.930117 | 211.0936 | 4209.444 | 28800.81 | 0.7 | C12H18O3 | Miscellaneous | Jasmonic acids | 169.06843:72 211.09671:107 | √ | |
53 | Hyperoside | 10.52762 | 465.1858 | 6414.556 | 41166.1 | -2.1 | C21H20O12 | Phenolic | Flavonoid-3-O-glycosides | 91.05544:370 191.07414:64 221.07275:64 447.18146:93 465.19305:2117 | √ | |
54 | Genistein | 10.61753 | 271.1254 | 4669.889 | 31352.15 | 1 | C15H10O5 | Phenolic | Isoflavones | 91.05808:687 140.96264:131 206.91161:107 224.91467:131 271.12701:613 | √ | |
55 | 3,4-Dihydroxy-L-phenylalanine | 10.92252 | 198.0894 | 1162.444 | 4859.358 | 9.3 | C9H11NO4 | Amino acid | Tyrosine and derivatives | 91.0554:60 198.09827:60 | √ | |
56 | Saccharopine | 11.35417 | 277.1692 | 20139.89 | 144,118 | 2.7 | C11H20N2O6 | Amino acid | Glutamic acid and derivatives | 91.05797:2233 185.10898:179 277.17336:2762 | √ | |
57 | 1-Methoxyindole-3-carbaldehyde | 11.74963 | 176.0686 | 2624.667 | 22510.79 | 5.6 | C10H9NO2 | Miscellaneous | Indoles | 104.05027:131 116.05427:117 117.06049:107 133.05267:170 | √ | √ |
58 | Cytidine-5’-diphosphate | 14.16752 | 404.2065 | 21917.89 | 108583.8 | 0.7 | C9H15N3O11P2 | Miscellaneous | Pyrimidine ribonucleoside diphosphates | 69.03805:560 93.07141:445 105.07529:3030 121.06954:2007 129.05628:358 147.06981:322 267.12383:561 387.19099:1662 | √ | √ |
59 | Phlorizin | 14.86405 | 437.1943 | 17010.55 | 74670.32 | -1.3 | C21H24O10 | Phenolic | Flavonoid O-glycosides | 90.98007:19 220.93434:26 239.15791:14 294.89783:14 303.12189:41 304.87989:22 308.84279:12 322.85609:22 326.85718:19 344.8942:12 354.85209:53 372.87706:48 390.87936:17 400.84786:17 418.87505:41 435.79988:31 437.19834:3900 | √ | |
60 | Dihydrosphingosine | 15.95058 | 302.3063 | 19791.67 | 197693.7 | -0.1 | C18H39NO2 | Miscellaneous | 1,2-aminoalcohols | 57.07119:96 70.06746:103 88.0805:170 102.09178:55 106.09113:115 284.29998:210 302.31066:3486 | √ | |
61 | 3, 5, 7-trihydroxy-4’-methoxyflavone | 19.33358 | 301.141 | 37581.89 | 295028.8 | 0.5 | C16H12O6 | Phenolic | Flavonols | 152.95047:24 245.09504:36 264.86717:36 282.87347:107 300.89348:155 301.14829:1514 | √ | √ |
62 | 3, 3’, 4’, 5-tetrahydroxy-7-methoxyflavone/Rhamnetin | 19.40465 | 317.1118 | 2295.778 | 33386.86 | 8.7 | C16H12O7 | Phenolic | Flavonols | 161.06433:10 298.89287:15 317.1216:41 | √ | |
63 | S-Adenosyl-L-methionine | 21.60447 | 399.3051 | 5402.444 | 79809.94 | 3.4 | C15H22N6O5S | Miscellaneous | 5’-deoxy-5’-thionucleosides | 92.06095:7 199.07375:12 217.10161:7 296.30607:7 299.1716:7 398.03678:14 399.3169:1390 | √ | |
64 | Isoguvacine | 22.33083 | 128.1421 | 26756.89 | 274827.8 | 7 | C6H9NO2 | Miscellaneous | Hydropyridines | 56.05172:179 58.07203:404 84.08477:107 98.10228:327 100.1126:251 128.15019:2827 | √ | |
