Table 3 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 negative 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 | 3-Hydroxy-3-Methylglutaric acid | 1.045733 | 161.0452 | 3474.111 | 21195.06 | 0.8 | C6H10O5 | Fatty acid | Hydroxy fatty acids | 57.03379:107 59.0153:107 72.99959:107 99.04396:107 143.03937:107 161.04096:361 | √ | |
2 | Succinic acid | 1.045733 | 117.0184 | 10719.67 | 61111.02 | 4.9 | C4H6O4 | Carboxylic acid | Dicarboxylic acids and derivatives | 72.80293:109 73.02965:681 116.9438:145 117.02018:475 | √ | |
3 | Hydroxybutyric acid | 1.084733 | 103.0034 | 1600.333 | 9452.589 | 0.7 | C4H8O3 | Carboxylic acid | Beta hydroxy acids and derivatives | 59.01304:107 | √ | |
4 | Malic acid | 1.0984 | 133.0144 | 65702.34 | 438400.3 | -1 | C4H6O5 | Carboxylic acid | Beta hydroxy acids and derivatives | 59.01424:107 60.65393:74 70.81171:78 71.01507:1502 72.99356:446 73.0008:74 87.00765:107 88.74191:72 89.02684:183 96.9636:78 114.99872:603 115.00478:2100 116.15261:76 132.88577:111 133.01441:1577 | √ | √ |
5 | Glutamic acid | 1.111567 | 146.0449 | 3594.778 | 15160.82 | 2.3 | C5H9NO4 | Amino acid | Glutamic acid and derivatives | 96.9928:73 97.96326:72 102.06028:256 128.03703:179 146.86665:179 | √ | √ |
6 | Citrate | 1.112767 | 191.0198 | 39546.22 | 308203.9 | -0.9 | C6H8O7 | Carboxylic acid | Tricarboxylic acids and derivatives | 55.01956:250 57.03751:370 59.01474:214 67.01872:143 71.01323:214 84.02673:149 85.03172:1987 87.00822:411 111.0076:729 115.00238:107 129.01754:214 133.02321:143 146.95633:107 147.02825:214 148.949:214 154.91256:286 173.01296:183 190.96588:222 191.01662:874 | √ | |
7 | Inosine | 1.1244 | 267.0726 | 19359.45 | 73167.31 | -1.7 | C10H12N4O5 | Miscellaneous | Purine nucleosides | 113.02631:407 209.06631:331 267.06895:2030 | √ | |
8 | Mucate | 1.1244 | 209.0662 | 33980.22 | 192796.3 | 2 | C6H10O8 | Sugar | Glucuronic acid derivatives | 55.02005:252 57.03801:497 59.01526:715 71.01382:549 84.0274:348 85.03109:1311 87.01023:299 89.02279:250 129.01847:785 159.02918:615 191.02178:214 209.06633:2091 | √ | √ |
9 | Acacetin | 1.1244 | 283.0477 | 20424.33 | 71055.88 | 4.8 | C16H12O5 | Phenolic | 4’-O-methylated flavonoids | 74.98945:1164 75.00168:159 195.03427:288 283.04832:1563 | √ | |
10 | Gluconate | 1.1244 | 195.0496 | 41065.78 | 144541.5 | 7.2 | C6H12O7 | Carboxylic acid | Medium-chain hydroxy acids and derivatives | 59.01424:408 71.01269:217 75.00779:1204 87.00501:214 89.02285:214 99.006:332 129.02171:979 159.03098:362 160.83664:364 177.04422:250 195.05202:2191 | √ | √ |
11 | Tartrate | 1.137433 | 149.0442 | 4196.778 | 17950.5 | 6 | C4H6O6 | Sugar | Sugar acids and derivatives | 71.01323:107 89.02476:179 104.96037:322 131.03051:109 148.86455:752 149.04553:214 | √ | |
12 | 2-Methylglutaric acid | 1.1509 | 144.8696 | 54255.78 | 206646.1 | -0.7 | C6H10O4 | Fatty acid | Methyl-branched fatty acids | 100.92487:146 144.86591:876 | √ | |
13 | Citramalate | 1.1509 | 146.8669 | 55823.45 | 211,196 | 0.8 | C5H8O5 | Fatty acid | Hydroxy fatty acids | 118.96853:77 130.89085:78 144.9577:77 146.86835:2939 | √ | √ |
14 | Glutaric acid | 1.162433 | 130.8882 | 51008.89 | 171,787 | 6.2 | C5H8O4 | Carboxylic acid | Dicarboxylic acids and derivatives | 86.99638:190 95.02704:77 113.04796:76 114.01855:77 130.88828:2319 | √ | |
15 | Orotic acid | 1.16355 | 154.8998 | 18760.45 | 81239.85 | -5.7 | C5H4N2O4 | Carboxylic acid | Pyrimidinecarboxylic acids | 110.90992:1270 154.89577:597 | √ | √ |
16 | Ketoisoleucine | 1.16355 | 128.8914 | 66853.55 | 245317.3 | 5.2 | C6H10O3 | Carboxylic acid | Short-chain keto acids and derivatives | 125.92204:77 128.89179:2549 129.26082:41 130.25986:41 131.36307:40 | √ | √ |
17 | Mannose 1-phosphate | 1.18775 | 259.013 | 7569.222 | 41777.13 | -0.1 | C6H13O9P | Sugar | Monosaccharide phosphates | 86.97545:143 96.96019:972 130.96764:508 174.95792:745 258.99851:523 259.00987:1436 | √ | |
18 | Homogenentisic acid | 1.189717 | 166.9245 | 8455.333 | 47485.46 | -0.7 | C8H8O4 | Carboxylic acid | 2(hydroxyphenyl)acetic acids | 78.94611:107 109.93046:73 120.94341:73 121.94882:73 122.9349:699 138.93405:73 153.90953:71 166.92521:286 | √ | |
19 | Mannose 6-phosphate | 1.189717 | 259.0102 | 15622.33 | 92621.23 | 9.3 | C6H13O9P | Sugar | Hexose phosphates | 96.95947:1576 138.97107:179 174.96087:465 258.99772:511 259.01136:2601 | √ | |
20 | Galactose | 1.238417 | 179.0544 | 25569.78 | 184991.7 | 7 | C6H12O6 | Sugar | Hexoses | 59.01653:1542 71.0164:842 89.023:932 179.05892:286 | √ | |
21 | Tartaric acid | 1.240883 | 149.0448 | 3290 | 24477.65 | 3.6 | C4H6O6 | Sugar | Sugar acids and derivatives | 59.01814:107 71.01582:71 73.03174:71 89.02241:71 104.95932:143 149.03758:143 | √ | |
22 | Sucrose | 1.266217 | 341.1092 | 22363.78 | 123872.4 | -0.8 | C12H22O11 | Sugar | O-glycosyl compounds | 59.01427:214 89.02689:216 119.03485:214 179.04369:327 341.12166:720 | √ | √ |
23 | Norvaline | 1.329883 | 116.0713 | 5345.111 | 19729.35 | 5.2 | C5H11NO2 | Amino acid | L-alpha-amino acids | 71.99768:36 72.00127:36 99.92409:36 115.95611:36 116.06868:107 | √ | |
24 | Maltotriose | 1.33575 | 503.1629 | 1509.222 | 6708.343 | -1.3 | C18H32O16 | Sugar | Oligosaccharides | 112.98616:410 142.97388:89 263.01608:197 411.01573:197 415.20658:125 457.03645:372 503.22465:442 | √ | |
25 | Myricetin | 1.343383 | 317.0533 | 152895.4 | 536130.3 | 3.7 | C15H10O8 | Phenolic | Flavonols | 59.01394:328 79.95703:412 80.96286:252 85.03214:219 96.96051:6420 101.02679:288 124.98849:322 138.9674:362 240.99807:1137 241.00246:1414 316.03313:326 317.05327:20446 | √ | √ |
26 | Zearalenone | 1.34825 | 317.0993 | 1140.222 | 3465.354 | -2.3 | C18H22O5 | Phenolic | Zearalenones | 59.01235:179 71.01776:214 79.95766:362 96.95839:3822 101.02888:179 138.96976:214 240.99438:614 241.00095:799 316.02372:253 317.0539:16232 | √ | |
27 | Uridine | 1.34825 | 243.0605 | 14179.33 | 60556.1 | 5.7 | C9H12N2O6 | Miscellaneous | Pyrimidine nucleosides | 66.03725:107 82.02824:179 86.97656:107 110.0247:571 111.02243:250 114.9887:107 122.02151:143 130.96742:471 140.03416:143 146.958:107 152.04494:288 153.03043:326 158.97463:107 174.95584:510 183.04229:108 200.06077:484 243.0642:936 | √ | |
28 | 2’-Deoxyinosine 5’-monophosphate | 1.356217 | 331.0687 | 12955.22 | 53537.66 | 5.4 | C10H13N4O7P | Miscellaneous | Purine 2’-deoxyribonucleoside monophosphates | 96.96057:497 331.06571:2676 | √ | √ |
29 | Methylsuccinic acid | 1.458383 | 130.9653 | 6014.556 | 53691.2 | 2.8 | C5H8O4 | Fatty acid | Methyl-branched fatty acids | 52.01715:36 55.97767:36 60.99332:36 73.98527:36 85.03913:36 86.98938:71 87.00124:36 102.96702:36 113.74985:36 130.98155:36 131.08825:36 | √ | |
30 | 5-Oxoproline | 1.695033 | 128.0354 | 1338.333 | 11971.55 | -0.3 | C5H7NO3 | Amino acid | Alpha amino acids and derivatives | 68.99817:5 94.97976:5 128.02916:17 | √ | |
31 | 3-(4-Hydroxyphenyl)prop-2-enoic acid | 1.7337 | 163.0388 | 2876.556 | 24382.08 | 8.6 | C9H8O3 | Phenolic acid | Hydroxycinnamic acids | 76.97129:232 94.98234:289 118.97158:108 119.05016:616 144.9458:71 162.96244:71 163.04358:179 | √ | |
32 | 4-Pyridoxate | 3.98525 | 182.0451 | 1820.556 | 16918.57 | 4.6 | C8H9NO4 | Carboxylic acid | Pyridinecarboxylic acids | 108.04528:97 118.93483:20 120.0448:26 122.02265:15 136.94912:26 138.0537:311 163.96295:15 164.95:15 182.04772:133 | √ | |
33 | Benzyl glucosinolate | 4.179567 | 408.0419 | 1,577,852 | 12,681,969 | 0.3 | C14H19NO9S2 | Miscellaneous | Alkylglucosinolates | 74.99072:12119 79.95866:4624 80.96577:1083 95.95114:13213 96.9595:52981 166.03274:4198 195.03443:2624 211.99676:1219 212.00088:1570 214.98264:1298 258.99783:1123 259.00919:4943 274.99029:2502 408.04024:20758 409.66794:2252 | √ | √ |
34 | P-Hydroxybenzoic acid | 4.54755 | 137.0236 | 2546.333 | 20183.19 | -1 | C7H6O3 | Phenolic acid | Hydroxybenzoic acid derivatives | 93.03539:71 136.93914:107 137.02344:107 | √ | |
35 | Rosmarinic acid | 4.584717 | 359.1006 | 5826.111 | 49311.84 | -0.6 | C18H16O8 | Phenolic acid | Coumaric acids and derivatives | 96.96087:107 340.86834:71 357.95774:73 358.91494:77 359.0969:2016 | √ | √ |
36 | 3’-Methoxy-4’,5,7-trihydroxyflavonol | 5.246017 | 315.0748 | 15846.33 | 101489.1 | -0.4 | C16H12O7 | Phenolic | Flavonols | 59.01541:161 89.02696:214 96.96372:333 178.08508:307 179.08913:798 246.91216:179 269.13185:286 315.07757:2519 | √ | |
37 | Cinnamate | 5.246017 | 146.9611 | 10221.44 | 108007.8 | -0.3 | C9H8O2 | Phenolic acid | Cinnamic acids | 102.97254:179 146.96077:71 | √ | |
38 | 1-O-b-D-Glucopyranosyl sinapate | 5.737317 | 385.1144 | 102813.3 | 486057.5 | 0.2 | C17H22O10 | Phenolic acid | Hydroxycinnamic acid glycosides | 85.03232:330 91.05561:449 113.0247:760 135.04332:617 249.06028:2172 267.07125:6659 385.10994:4872 | √ | √ |
39 | 4-Methylsulfinylbutyl glucosinolate | 5.762483 | 436.0365 | 14772.89 | 88955.55 | 0.8 | C12H23NO10S3 | Miscellaneous | Alkylglucosinolates | 74.99179:107 95.95513:143 96.95934:337 166.03077:107 436.03097:1724 | √ | |
40 | 2’-Deoxyuridine-5’-triphosphate sodium salt | 6.36495 | 467.158 | 178658.9 | 791437.9 | 0.9 | C9H15N2O14P3 | Miscellaneous | Pyrimidine 2’-deoxyribonucleoside triphosphates | 96.96076:1127 256.99463:1113 257.00143:712 465.66287:406 467.15738:36649 | √ | √ |
41 | Guanosine 5’-monophosphate | 6.6431 | 362.0533 | 16818.33 | 66461.7 | 3 | C10H14N5O8P | Miscellaneous | Purine ribonucleoside monophosphates | 96.95926:1281 360.89493:113 362.04682:2466 | √ | √ |
42 | Quercetin-3-D-xyloside | 6.6808 | 433.0402 | 3500.667 | 12935.28 | 8.5 | C20H18O11 | Phenolic | Flavonoid-3-O-glycosides | 135.0423:107 240.99663:216 241.0032:323 415.34181:74 432.99322:73 433.04318:685 | √ | |
43 | Quercetin-3-O-arabinoglucoside | 6.7433 | 595.1276 | 4017.222 | 36161.39 | 0.5 | C26H28O16 | Phenolic | Flavonoid-3-O-glycosides | 271.02147:110300.0256:405 301.02939:71 445.06913:71 558.82022:72 576.75954:73 594.23497:79 595.12351:1625 | √ | |
44 | Kaempferol-3-O-robinoside-7-O-rhamnoside | 6.806933 | 739.2104 | 58753.45 | 333222.6 | -0.2 | C33H40O19 | Phenolic | Flavonoid-7-O-glycosides | 151.003:89 179.00016:125 227.03054:107 255.03101:256 257.03996:89 283.0294:107 284.03055:2047 285.03109:599 575.14933:125 593.14732:107 693.10304:306 736.80382:274 739.20169:19571 | √ | √ |
45 | Delphinidin-3-O-(6’’-O-alpha-rhamnopyranosyl-beta-glucopyranoside) | 6.8321 | 609.1442 | 45713.11 | 392512.8 | 0.5 | C27H31O16 | Phenolic | Anthocyanidin-3-O-glycosides | 300.02994:3366 301.02639:342 609.14094:9452 | √ | √ |
46 | Sebacate | 6.935433 | 201.0215 | 4973.222 | 18768.22 | 2.6 | C10H18O4 | Fatty acid | Medium-chain fatty acids | 79.95598:255 96.96073:374 116.95146:75 136.95217:71 138.94762:71 201.02204:179 | √ | |
47 | Hesperidin | 7.071583 | 609.1456 | 57284.22 | 788230.9 | -0.5 | C28H34O15 | Phenolic | Flavonoid-7-O-glycosides | 178.99654:214 271.02347:330 300.0253:3016 301.03645:1489 609.14122:12062 | √ | |
48 | Inosine-5’-diphosphate | 7.08425 | 427.1237 | 13047.22 | 55995.38 | 6.1 | C10H14N4O11P2 | Miscellaneous | Purine ribonucleoside diphosphates | 96.95797:219 425.72677:78 427.12662:3154 | √ | √ |
49 | Quercetin-4’-glucoside | 7.2174 | 463.1314 | 3757.111 | 15478.72 | -8.2 | C21H20O12 | Phenolic | Flavonoid O-glycosides | 258.91818:107 300.01781:143 301.04119:107 463.10971:692 | √ | |
50 | Delphinidin-3-O-beta-glucopyranoside | 7.393767 | 463.0895 | 12,041 | 146572.4 | -3.6 | C21H21O12 | Phenolic | Anthocyanidin-3-O-glycosides | 255.02265:179 271.02161:143 272.03159:146 273.05278:110 300.0331:752 301.032:529 463.08894:1608 | √ | |
51 | Hyperoside | 7.406567 | 463.089 | 19736.45 | 275020.9 | -0.9 | C21H20O12 | Phenolic | Flavonoid-3-O-glycosides | 151.00298:143 255.03101:143 271.02326:252 300.03243:982 301.03133:790 463.08222:2985 | √ | |
52 | Kaempferol-3-O-(6-p-coumaroyl)-glucoside | 7.4319 | 593.1475 | 16501.33 | 98136.01 | 3.9 | C30H26O13 | Phenolic | Flavonoid 3-O-p-coumaroyl glycosides | 255.01969:143 283.03648:109 284.02574:1154 285.03341:476 593.14705:4398 | √ | √ |
53 | Uridine 5’-diphosphoglucuronic acid | 7.492933 | 579.1332 | 1295.556 | 11754.5 | 0.9 | C15H22N2O18P2 | Sugar | Pyrimidine nucleotide sugars | 300.033:107 579.12942:640 | √ | |
54 | Gamma-terpinene | 7.584383 | 135.0452 | 1534.444 | 8653.901 | -1.5 | C10H16 | Miscellaneous | Branched unsaturated hydrocarbons | 92.02322:71 93.03665:71 135.0402:107 | √ | √ |
55 | Isorhamnetin-3-O-rutinoside | 7.73605 | 623.1609 | 7155.222 | 57712.85 | 0.4 | C28H32O16 | Phenolic | Flavonoid-3-O-glycosides | 299.01335:89 300.02768:143 314.05814:143 315.05504:579 623.16327:2266 | √ | √ |
56 | Eriodictyol-7-O-neohesperidoside | 7.798883 | 595.2028 | 5650.778 | 21702.39 | -0.3 | C27H32O15 | Phenolic | Flavonoid-7-O-glycosides | 181.04646:324 233.07729:143 385.12089:214 595.19883:1651 | √ | |
57 | Luteolin-7-O-glucoside | 7.894733 | 447.1283 | 3802.222 | 15150.89 | 6.7 | C21H20O11 | Phenolic | Flavonoid-7-O-glycosides | 174.95377:71 242.94956:89 255.02246:54 284.02628:125 285.05065:125 299.98888:71 300.99996:54 310.92285:71 378.89445:107 384.8251:71 402.82819:54 447.09455:568 | √ | |
58 | Kaempferol-3-O-glucoside | 7.903717 | 447.1332 | 11518.22 | 44236.48 | -2.1 | C21H20O11 | Phenolic | Flavonoid-3-O-glycosides | 174.95145:143 227.02842:143 255.02426:214 284.03535:506 285.04066:286 299.99332:107 378.91876:107 447.09713:829 | √ | |
59 | Thymidine-5’-diphosphate | 8.0167 | 401.1449 | 21,312 | 76871.06 | 7.8 | C10H16N2O11P2 | Miscellaneous | Pyrimidine 2’-deoxyribonucleoside diphosphates | 96.95914:331 112.9855:71 314.88429:71 399.85406:89 401.14568:5821 | √ | √ |
60 | 3, 3’, 4’, 5, 7-Pentahydroxyflavan | 8.0297 | 289.1101 | 4877.333 | 17917.74 | 3.8 | C15H14O6 | Phenolic | Catechins | 96.9647:329 112.9855:179 174.95122:179 288.92819:179 289.10826:1020 | √ | |
61 | Isorhamnetin-3-O-glucoside | 8.0677 | 477.101 | 8563.889 | 67498.98 | 4 | C22H22O12 | Phenolic | Flavonoid-3-O-glycosides | 243.03287:143 257.03556:107 271.02341:143 285.03601:143 299.02314:107 314.04064:404 390.84621:107 477.10003:1616 | √ | √ |
62 | Okanin-4’-O-glucoside | 8.210016 | 449.1479 | 523636.3 | 1,786,156 | 0.4 | C21H22O11 | Phenolic | Flavonoid O-glycosides | 96.95923:4435 241.00022:634 256.99442:1234 257.00121:854 447.7061:778 449.1446:52265 450.54043:956 | √ | √ |
63 | Daidzein-8-C-glucoside | 8.551184 | 415.194 | 15178.33 | 52658.11 | 7.5 | C21H20O9 | Phenolic | Isoflavonoid C-glycosides | 89.03203:107 179.05671:214 369.20308:143 370.84665:73 415.19156:638 | √ | √ |
64 | Phlorizin | 8.602 | 435.223 | 5082.444 | 18619.16 | -0.8 | C21H24O10 | Phenolic | Flavonoid O-glycosides | 167.03669:60 273.07057:179 435.20516:307 | √ | |
65 | Homoisoleucine | 8.89365 | 144.0462 | 10019.89 | 42972.5 | -3.9 | C7H15NO2 | Amino acid | Beta amino acids and derivatives | 100.95884:36 116.05509:57 126.03607:57 142.03092:36 143.59544:29 144.04256:1558 | √ | √ |
66 | Raffinose | 9.8526 | 503.1527 | 7066 | 30085.47 | 4.9 | C18H32O16 | Sugar | Oligosaccharides | 153.05422:49 208.0404:63 223.0602:250 249.0781:45 279.08719:152 503.15423:2355 | √ | |
67 | Rhamnose | 10.47047 | 549.1531 | 5390.111 | 20440.24 | 0.9 | C15H24N2O16P2 | Sugar | Pyrimidine nucleotide sugars | 96.96229:50 112.98437:19 192.10088:19 374.0548:24416.06702:33 547.3779:17 549.15368:1701 | √ | √ |
68 | Luteolin | 12.96095 | 285.1159 | 1152.778 | 4781.809 | -2.3 | C15H10O6 | Phenolic | Flavones | 133.03077:50 149.02078:29 151.00825:43 269.0852:36 285.03565:676 286.0475:79 | √ | √ |
69 | Prostaglandin E1 | 15.65863 | 353.2025 | 10902.67 | 50785.38 | -5.8 | C20H34O5 | Miscellaneous | Prostaglandins and related compounds | 79.95656:71 96.9613:182 285.0335:36 308.88365:36 352.05593:36 353.19894:2671 354.20026:36 | √ | √ |
70 | Esculin | 16.70025 | 339.1992 | 55815.89 | 276433.5 | 0.6 | C15H16O9 | Phenolic | Coumarin glycosides | 182.99974:280 183.01121:1833 339.19627:8043 | √ | √ |
71 | 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5’-monophosphate | 16.9621 | 337.2046 | 5075.556 | 22596.59 | 0 | C9H15N4O8P | Miscellaneous | 1-ribosyl-imidazolecarboxamides | 96.95977:79 234.92876:14 336.11314:17 337.20406:1186 | √ | |
72 | 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate | 17.48377 | 381.2293 | 5960.333 | 23489.06 | 0.3 | C17H35O7P | Miscellaneous | 1-acylglycerol-3-phosphates | 96.95815:69 294.89245:21 362.869:19 380.97409:21 381.22498:1461 | √ | √ |
