metabolite_name 12C-AC-Bulb 12C-AC-Leaf 12C-AC-Root 12C-AT-LeafAndStem 12C-AT-Root 12C-GG-LeafAndStem 12C-GG-Root 12C-GM-LeafAndStem 12C-GM-Root 12C-GU-LeafAndStem 12C-GU-Root 12C-SL-FruitGreen 12C-SL-LeafAndSLem 12C-SL-Ripe 12C-MT-Flower 12C-MT-LeafAndStem 12C-MT-RipePod 12C-MT-Root 12C-MT-Seed 12C-NT-LeafAndStem 12C-NT-Root 12C-OP-Root 12C-OS-LeafAndStem 12C-OS-Root 12C-ST-LeafAndStem 12C-ST-Root 12C-ST-Tuber 12C-ZM-Leaf 12C-ZM-Root 12C-ZM-Seed 12C-ZM-Stem Plant ID Plant having max intensity Max intensity in Plants Log intensity m/z RT Adduct Representaitve metabolite Comment Export comment MSI level Identified metabolite class Class code Carbon count Formula SMILES InChIKey Database Ms1 spectrum MSMS spectrum Unique m/z 1 Unique m/z 2 Unique m/z 3 Unique m/z 4 Unique neutral loss 1 Unique neutral loss 2 Unique neutral loss 3 Unique neutral loss 4 Medicagenic acid base -H2O + O-HexA_1815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1566 0 0 16792 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1235 MT_Root_Neg 16792 4.23 661.3578 7.76 [M-H]- UNPD200882 The structure was suggested by considering positive/negative ions Annotated 3 Triterpene saponins-aglycone A Triterpene saponins 36 C36H54O11 O=CC6(C)(C(OC1OC(C(=O)O)C(O)C(O)C1(O))C(O)CC5(C)(C6(CCC3(C)(C5(CC=C2C4CC(C)(C)CCC4(C(=O)O)(CCC23(C))))))) WFAOGVATCATFDU-UHFFFAOYNA-N UNPD=UNPD200882 661.35779:16792 662.36114:7845 663.3645:1799 71.01375:27 112.01277:24 113.02402:50 113.0285:21 175.01804:25 315.00714:25 431.52316:20 439.30859:22 440.33078:25 449.29166:18 450.32578:18 454.33868:25 455.32083:18 457.31815:33 458.34393:26 463.30966:19 467.32834:161 468.31934:43 468.33694:22 470.32446:18 471.08881:36 485.32196:77 487.72281:52 513.82574:20 525.33545:20 619.36047:40 619.38287:110 619.7309:27 661.35736:3381 467.3167; C30H43O4 (aglycone-H2O); CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O (aglycone) 194.042652; C6H10O7; OC1OC(C(O)C(O)C1O)C(O)=O Medicagenic acid base + O-HexA_1853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29325 0 1778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1574 MT_Flower_Neg 29325 4.47 677.3536 7.26 [M-H]- Medicagenic acid 3-O-b-D-glucuronide Top hit was used by considering unique masses, fragment ion was assgined by survery MS1 scan data of positive Annotated 3 Triterpene saponins-medicagenic acid Triterpene saponins 36 C36H54O12 O=C(O)C6OC(OC5C(O)CC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CCC3(C(=O)O)(CCC12(C)))))C5(C(=O)O)(C)))C(O)C(O)C6(O) QOOMNXCRAXXTJZ-UHFFFAOYNA-N HMDB=HMDB0034693,FooDB=FDB013223,Urine=HMDB0034693,Serum=HMDB0034693 677.35364:29325 678.35699:13072 679.36035:2929 59.01144:44 72.99192:24 87.01104:27 89.01955:17 89.02575:68 101.02399:73 113.02393:130 131.03108:20 131.03813:25 133.01041:39 157.01405:23 175.02438:40 176.73668:20 178.03853:21 193.03514:1241 194.03767:106 255.1095:28 287.56143:35 344.56299:18 384.26889:18 447.67087:19 501.87781:27 502.33777:21 677.35461:4379 677.40967:22 (Pos MS1)457.3312; C29H45O4 (aglycone-CH2O2); CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O (aglycone) (Pos MS1)439.32067; C29H43O3 (aglycone-CH2O2-H2O); CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O (aglycone) 176.03406; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O) Medicagenic acid base + O-Hex_1816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1683 0 0 19849 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1242 MT_Root_Neg 19849 4.3 663.3735 7.27 [M-H]- Medicagenic acid 3-O-beta-D-glucoside Third hit was used by considering unique masses and taxonomy Annotated 3 Triterpene saponins-medicagenic acid Triterpene saponins 36 C36H56O11 O=C(O)C6(C)(C(OC1OC(CO)C(O)C(O)C1(O))C(O)CC5(C)(C6(CCC3(C)(C5(CC=C2C4CC(C)(C)CCC4(C(=O)O)(CCC23(C))))))) XCHARIIIZLLEBL-UHFFFAOYNA-N HMDB=HMDB0034552,FooDB=FDB013059,UNPD=UNPD127988;UNPD182397;UNPD208940;UNPD77520;UNPD80353 663.37347:19849 664.37682:7984 665.38018:1585 59.00835:24 59.01455:21 85.02781:25 89.02352:119 101.01795:21 101.02811:26 102.02551:26 113.01973:20 113.02467:29 119.02988:20 131.03352:18 158.02231:18 161.04819:40 175.01915:42 179.05484:99 432.71313:19 439.31802:339 439.33228:105 440.32233:83 440.35632:20 441.33646:18 487.34021:45 558.94421:20 651.3772:20 663.37427:2972 439.32067; C29H43O3 (aglycone-CH2O2-H2O); CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O (aglycone) 162.05826; C6H10O5; OCC1OCC(O)C(O)C1(O) Bayogenin base + O-Hex_1889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13137 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1338 MT_Root_Neg 13137 4.12 695.4001 7.26 [M+FA-H]- Arjunolic acid 3-glucoside Top hit was used by considering unique masses. Annotated 3 Triterpene saponins-bayogenin Triterpene saponins 36 C36H58O10 O=C(O)C46(CCC(C)(C)CC6(C3=CCC2C5(C)(CC(O)C(OC1OC(CO)C(O)C(O)C1(O))C(C)(CO)C5(CCC2(C)C3(C)CC4)))) ZOUJKJNUAOXJGL-UHFFFAOYNA-N HMDB=HMDB0040941,KNApSAcK=C00029800,FooDB=FDB020785,UNPD=UNPD131177;UNPD24726;UNPD79422 695.40015:13137 696.4035:5406 697.40686:1447 71.01362:25 87.00932:20 145.7314:20 487.33688:127 487.35907:20 488.34518:48 577.04187:31 649.39514:2065 650.40155:638 651.38605:20 651.40265:20 652.53082:18 660.71265:18 663.3595:26 676.29059:22 695.40161:870 487.3428; C30H47O5 (aglycone); O=C(O)C45(CCC2(C(=CCC1C3(C)(CC(O)C(O)C(C)(CO)C3(CCC12(C))))C5(CC(C)(C)CC4))(C)) (aglycone) 162.05826; C6H10O5; OCC1OCC(O)C(O)C1(O) Hederagenin base + O-Hex_1854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6945 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1286 MT_Root_Neg 6945 3.84 679.4086 8.43 [M+FA-H]- 3-O-beta-D-Glucopyranosyl hederagenin The fragment ion was confirmed by the survey scan MS1 data of positive Annotated 3 Triterpene saponins-hederagenin Triterpene saponins 36 C36H58O9 O=C(O)C46(CCC(C)(C)CC6(C3=CCC2C5(C)(CCC(OC1OC(CO)C(O)C(O)C1(O))C(C)(CO)C5(CCC2(C)C3(C)CC4)))) CCDRPBGPIXPGRW-UHFFFAOYNA-N KNApSAcK=C00036559,UNPD=UNPD24052;UNPD54132;UNPD90247;UNPD90637 679.40857:6945 680.41192:3171 681.41528:828 235.17093:28 310.18887:28 336.84424:19 340.80334:20 505.23898:19 633.40021:1190 634.4007:442 634.42401:98 635.41125:92 636.40167:25 637.40479:20 647.3703:19 679.40833:303 679.44806:25 (Pos MS1)455.3519; C30H47O3 (aglycone-H2O); O=C(O)C45(CCC2(C(=CCC1C3(C)(CCCC(C)(CO)C3(CCC12(C))))C5(CC(C)(C)CC4))(C)) (aglycone) Hederagenin base -2H + 1O, O-AcetylHex_1960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8327 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1455 MT_Root_Neg 8327 3.92 735.3943 8.15 [M+FA-H]- Licoricesaponin G-AcetylHex Fragment ion was confirmed by the survey scan MS1 data of positive Annotated 3 Triterpene saponins-Licoricesaponin G Triterpene saponins 38 C38H58O11 CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(CCC5(C)CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O XLTWUPQILPHRFU-UHFFFAOYNA-N NA 735.39429:8327 736.39764:4645 737.401:862 61.35287:29 333.53873:20 357.51331:20 629.3515:22 629.37738:18 630.3786:31 631.37659:20 689.38873:2581 689.48419:20 690.39087:1039 691.39807:96 691.42352:114 692.36957:23 692.40674:47 735.34888:21 735.38196:107 735.40808:221 (Pos MS1)487.3418; C30H47O5 (aglycone); O=C(O)C4(C)(CCC5(C)(CCC2(C(=CC(=O)C1C3(C)(CCC(O)C(C)(CO)C3(CCC12(C))))C5(C4))(C))) (Pos MS1)469.33063; C30H45O4; O=C(O)C4(C)(CCC5(C)(CCC2(C(=CC(=O)C1C3(C)(CCCC(C)(CO)C3(CCC12(C))))C5(C4))(C))) (Pos MS1)451.32083; C30H43O3; O=CC4(C)(CCC5(C)(CCC2(C(=CC(=O)C1C3(C)(CCCC(C)(CO)C3(CCC12(C))))C5(C4))(C))) Hederagenin base + O-AcetylHex_1842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8113 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1271 MT_Root_Neg 8113 3.91 675.4115 8.89 [M-H]- Hederagenin-AcetylHex [M-H]- of 1940 Annotated 3 Triterpene saponins-hederagenin Triterpene saponins 38 C38H60O10 CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O |t:22| VBPRYVPCTXJOKZ-UHFFFAOYNA-N NA 675.4115:8113 676.41485:4491 677.41821:958 317.76141:19 614.36554:20 615.3725:95 615.39252:389 616.37689:104 616.39191:208 616.91681:25 617.3775:23 618.4032:20 633.38525:47 633.40051:134 634.41907:36 673.41071:18 674.40118:20 675.41187:1240 (Pos MS1)455.3519; C30H47O3 (aglycone-H2O); O=C(O)C45(CCC2(C(=CCC1C3(C)(CCCC(C)(CO)C3(CCC12(C))))C5(CC(C)(C)CC4))(C)) (aglycone) Hederagenin base + O-AcetylHex_1940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16680 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1415 MT_Root_Neg 16680 4.22 721.4152 8.89 [M+FA-H]- Hederagenin-AcetylHex Fragment ions are annotated by the survery MS1 scan data of positive Annotated 3 Triterpene saponins-hederagenin Triterpene saponins 38 C38H60O10 CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O |t:22| VBPRYVPCTXJOKZ-UHFFFAOYNA-N NA 721.41516:16680 722.41851:10110 723.42187:2095 145.53587:30 155.97206:25 343.1507:18 403.84894:28 422.2951:40 434.54941:27 540.08704:20 615.39551:18 617.39789:22 625.25592:21 634.49792:21 675.30371:20 675.33459:20 675.4101:4467 675.46301:19 676.34845:18 676.41577:1697 676.48553:24 677.40997:406 677.42712:178 678.43201:84 721.34564:18 721.41388:851 473.3615; C30H49O4; CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C([OH2+])=O 204.063388; C8H12O6; CCOC1C(O)C(O)=COC1C(O)=O Bayogenin base + O-HexA_1962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9243 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1464 MT_Root_Neg 9243 3.97 737.4122 7.65 [M+FA-H]- Bayogenin O-HexA New metabolite was suggested by considering unique masses. Annotated 3 Triterpene saponins-bayogenin Triterpene saponins 38 C38H60O11 CC(=O)OCC1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O GMMCESHTNIUAQD-UHFFFAOYNA-N NA 737.41217:9243 738.41552:4821 739.41888:1105 275.7951:21 283.49622:18 353.6875:25 358.86331:20 487.3396:50 487.85611:28 534.55713:18 564.37939:27 599.30157:22 630.93915:20 631.37299:143 632.36566:55 632.39008:131 633.40961:20 649.38983:24 649.41229:18 691.40692:1449 691.53491:19 692.39557:434 692.41718:329 692.4671:19 693.36829:24 693.42383:83 723.33417:21 737.40259:650 487.3396; C30H47O5; CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O 60.0339; C2H4O2; O=C(O)C Medicagenic acid base + O-MalonylHex_1978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26678 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1492 MT_Root_Neg 26678 4.43 749.3729 7.43 [M-H]- Medicagenic acid-MalonylHex The structure was used by considering unique masses, identified by positive Annotated 3 Triterpene saponins-medicagenic acid Triterpene saponins 39 C39H58O14 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(=O)OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)C2C1)C(O)=O JTKJAIJNMZCGNN-UHFFFAOYNA-N NA 749.37292:26678 750.37627:15076 751.37963:3454 59.01334:88 71.01026:21 73.03083:41 101.02378:194 113.02326:26 121.39394:21 126.0328:23 131.02911:30 131.03751:21 143.03186:31 144.04074:18 149.03632:21 149.04335:110 155.03571:35 161.04521:266 179.05313:20 204.05901:30 221.06761:35 223.77484:26 239.72021:18 419.33017:20 439.32166:1791 439.35345:58 439.36905:20 440.3262:565 440.38937:20 441.30743:36 441.32974:112 442.32794:24 493.01321:18 529.271:21 645.3736:25 661.40027:18 661.63678:22 664.39948:20 665.35583:20 705.38074:2425 706.3855:976 706.43872:19 707.36902:110 707.39374:166 708.36145:22 708.41516:41 710.80774:18 748.362:18 749.36694:696 749.38904:531 749.44226:24 439.3217; C29H43O3 43.99981; CO2; O=CO Soyasapogenol B base + O-HexA-Pen_2003 0 0 0 0 0 0 4814 0 2835 0 2502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1485 GG_Root_Neg 4814 3.68 765.444 7.42 [M-H]- Soyasaponin IV annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 41 C41H66O13 O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC6OCC(O)C(O)C6(O))C(O)C7(O) LASVNNIDKPXXMG-UHFFFAOYNA-N HMDB=HMDB0039518,KNApSAcK=C00048545,FooDB=FDB019129,UNPD=UNPD13280;UNPD136867;UNPD41537 765.44397:4814 766.44732:2356 767.45068:667 85.02754:23 119.03264:20 144.91759:20 149.04343:23 157.01312:48 555.31268:18 605.11505:19 703.453:18 765.44391:1184 (Pos MSMS)441.37; C30H49O2 (aglycone-H2O) Oleanane -4H, + 2O, 1COOH, O-HexA, HexA_2073 0 0 0 0 0 0 557 0 0 2027 10371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1765 GU_Root_Neg 10371 4.02 821.3976 6.64 [M-H]- Glycyrrhizin Annotation was performed in positive Annotated 3 Triterpene saponins-Glycyrrhetinic acid Triterpene saponins 42 C42H62O16 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(C))))))C(O)C(O)C7(O) LPLVUJXQOOQHMX-UHFFFAOYNA-N HMDB=HMDB0029843,KNApSAcK=C00003522,ChEBI=CHEBI:15939;CHEBI:29807,YMDB=YMDB01703,FooDB=FDB001060;FDB018788,STOFF=STOFF_7146,LipidMAPS=LMPR0106150013,UNPD=UNPD119756;UNPD176952;UNPD177094;UNPD21531 821.39758:10371 822.40093:4762 823.40429:1535 139.00323:20 175.02524:53 193.0291:23 289.05981:20 351.05228:181 353.05838:18 492.07089:18 579.40601:18 626.09167:18 701.15863:18 760.4184:19 803.37433:20 821.39709:2116 (Pos MSMS)453.3402; C30H45O3; aglycone-H2O Licoricesaponin G2_2095 0 0 0 0 0 0 0 0 0 0 3123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Licoricesaponin G2 GU_Root_Neg 3123 3.49 837.39142 6.34 [M-H]- Licoricesaponin G2 Standard confirmed, identified by positive Validated 1 Triterpene saponins-Licoricesaponin G Triterpene saponins 42 C42H62O17 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O) WBQVRPYEEYUEBQ-UHFFFAOYNA-N HMDB=HMDB0039318,FooDB=FDB018868,UNPD=UNPD14829;UNPD3754 56.574:22 56.99348:18 59.01514:21 71.01343:42 72.98802:19 72.99249:24 75.00394:20 75.01099:19 85.02541:21 87.00392:20 89.02144:37 89.02728:22 103.00526:98 113.02028:264 113.02569:303 115.00386:48 115.12801:19 117.01759:18 131.02701:19 131.03528:130 133.0155:45 137.02155:20 149.92413:41 157.01395:19 158.01955:46 159.02254:44 163.02097:50 166.2308:18 175.02367:293 176.02168:25 176.03:20 180.26561:18 183.02786:23 193.03345:1052 194.04425:19 195.03831:22 221.68312:21 235.03474:18 235.04504:20 236.06786:25 256.58127:24 261.05771:86 262.05939:21 275.04401:18 289.05423:105 290.06107:20 291.04135:18 295.05908:19 307.05655:44 307.08615:20 333.04575:77 344.7908:19 344.96927:30 350.85696:22 351.02615:46 351.05591:3722 351.08694:20 351.09866:27 352.03604:29 352.05679:312 352.077:18 352.65524:19 353.05521:95 353.08218:40 377.22549:19 383.51697:39 397.78702:18 403.90707:19 406.37717:21 409.43842:23 411.12912:20 413.67368:21 414.1564:20 418.15253:45 419.082:20 425.0788:22 427.57889:18 429.46072:20 429.97815:21 434.04199:20 434.8172:19 439.32217:20 444.23587:35 453.67905:33 467.31329:25 479.29645:19 482.43048:18 484.55331:23 485.30591:23 485.32758:41 491.86194:20 497.03625:20 504.74344:36 508.19376:33 509.23996:20 509.43274:21 523.24835:21 526.01636:19 526.85358:20 527.08569:24 527.33264:20 531.23492:20 533.05389:22 538.78705:19 539.21753:20 543.32666:45 547.89502:26 552.12927:21 572.55914:27 581.09827:21 600.42786:30 611.12292:23 614.97076:20 632.20081:19 636.02863:20 636.64868:22 643.33618:25 643.62244:18 645.15021:24 654.45593:18 659.15521:35 660.61188:18 661.35065:42 661.36646:24 662.35321:18 662.38251:27 662.94226:20 663.98981:20 703.38812:22 713.10669:21 728.28107:20 750.03583:19 761.31158:24 775.3783:22 775.42047:20 784.87219:20 810.55939:20 819.33527:18 820.37378:61 821.37262:24 821.39813:25 822.56097:20 826.83813:21 836.16498:22 836.39539:25 836.73944:18 836.86237:18 836.92999:22 837.04504:24 837.24908:20 837.38849:27658 837.45929:242 837.53088:28 837.5766:18 (Pos MSMS)487.3418; C30H47O5 (aglycone); O=C(O)C4(C)(CCC5(C)(CCC2(C(=CC(=O)C1C3(C)(CCC(O)C(C)(CO)C3(CCC12(C))))C5(C4))(C))) Oleanane -2H, +1O, 1COOH, O-HexA-HexA_2055 0 0 0 0 0 0 1939 0 0 0 2541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1747 GU_Root_Neg 2541 3.41 807.4175 6.45 [M-H]- Licoricesaponin B2 Annotation was performed in positive Annotated 3 Triterpene saponins Triterpene saponins 42 C42H64O15 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC6CCC5(C)(C(CCC3(C)(C5(CC=C2C4CC(C(=O)O)(C)CCC4(C)(CCC23(C)))))C6(C)(C)))C(O)C(O)C7(O) BCNKILSUUHWRTG-UHFFFAOYNA-N HMDB=HMDB0038739,FooDB=FDB018150,UNPD=UNPD181985;UNPD49456 807.41748:2541 808.42083:1239 809.42419:627 175.02173:24 193.0341:38 351.05457:18 420.48798:20 603.74335:18 753.71698:27 807.41962:458 807.45734:47 (Pos MSMS)439.3559; C30H47O2 (aglycone-H2O) Oleanane -2H, +2O, 1COOH, O-HexA-HexA_2076 0 0 0 0 0 0 1392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1538 GG_Root_Neg 1392 3.14 823.4103 6.15 [M-H]- Licoricesaponin J2 annotation was performed in positive Annotated 3 Triterpene saponins-Oleanane-2H+2O+1COOH Triterpene saponins 42 C42H64O16 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5CC=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O) SLWCVFLNZDOMEZ-UHFFFAOYNA-N HMDB=HMDB0039448,FooDB=FDB019047,UNPD=UNPD101526;UNPD133112 823.41034:1392 824.41369:447 825.41705:679 175.02435:20 193.03131:18 193.04337:39 351.05374:39 351.06815:18 352.05133:18 490.36554:20 802.60406:21 823.41608:258 (Pos MSMS)455.352; C30H47O3 (aglycone-H2O) Oleanolic acid base + O-HexA-Hex_2042 0 0 0 0 0 0 0 0 1163 0 0 0 0 0 408 0 0 27239 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1556 MT_Root_Neg 27239 4.44 793.4382 7.83 [M-H]- Spinasaponin A Top hit was used, aglycon was confirmed by positive Annotated 3 Triterpene saponins-oleanolic acid Triterpene saponins 42 C42H66O14 O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C(=O)O)(CCC1(C)C4(C)(CCC3(C2(C)(C))))))C(O)C(OC6OC(CO)C(O)C(O)C6(O))C7(O) BQPYEFAVIPEQIK-UHFFFAOYNA-N HMDB=HMDB0034533,KNApSAcK=C00003554;C00032800,ChEBI=CHEBI:9228,FooDB=FDB013035;FDB020882,PubChem=25245441,PlantCyc=CPD-9461,UNPD=UNPD163144;UNPD41588;UNPD53069;UNPD98622 793.43823:27239 794.44158:13874 795.44494:3343 71.0073:24 71.01084:20 89.02383:18 99.01032:64 113.02404:20 131.95845:19 143.03625:24 159.02097:25 161.04463:19 215.12155:29 320.16971:18 332.08957:21 337.0694:18 341.54514:21 357.42435:30 396.16196:27 396.17514:19 451.26846:37 453.32007:21 455.32849:27 455.36111:25 471.68777:38 523.37732:24 524.36023:18 524.37427:21 524.39264:22 537.36859:20 538.36462:18 551.37842:30 612.00018:27 613.37994:143 614.35431:41 631.39386:18 731.45502:19 748.41718:18 755.41602:18 757.50452:47 759.14447:18 786.44275:31 792.40796:18 793.37537:19 793.43665:5358 793.5061:30 (Pos MS1)439.357; C30H47O2 (aglycone-H2O); CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(O)=O (aglycone) Soyasapogenol B base + O-HexA-HexA_2060 0 0 0 0 0 0 4728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1514 GG_Root_Neg 4728 3.67 809.4348 7.31 [M-H]- Soyasapogenol B + O-HexA-HexA m/z 441 and 423 (unique ion for soyasapogenol B) was found in positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 42 C42H66O15 CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC34C)C2C1 GGWWAFAYNMIPPN-UHFFFAOYNA-N MINE=Ca8efb7a4620a8e0ded0e97424ed27c74a77e717a 809.43475:4728 810.4381:2445 811.44146:529 101.01681:20 131.03958:18 134.15359:19 175.0184:21 175.03053:18 193.03352:87 291.04675:19 351.06281:79 351.30035:18 352.0582:24 353.05994:21 380.32181:25 633.39764:20 783.97113:20 809.43555:926 193.0335; C6H9O7; OC1OC(C(O)C(O)C1O)C(O)=O Medicagenic acid base + O-Hex-Hex_2080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389 0 0 17332 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1606 MT_Root_Neg 17332 4.24 825.4238 7.03 [M-H]- Medicagenic acid beta-maltoside Top hit was used by considering unique masses and taxonomy. Annotated 3 Triterpene saponins-medicagenic acid Triterpene saponins 42 C42H66O16 O=C(O)C7(C)(C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))C(O)CC6(C)(C7(CCC4(C)(C6(CC=C3C5CC(C)(C)CCC5(C(=O)O)(CCC34(C))))))) AFLNGLSTOJPKJJ-UHFFFAOYNA-N HMDB=HMDB0039290,FooDB=FDB018835,UNPD=UNPD12968;UNPD135766;UNPD208942 825.42377:17332 826.42712:9464 827.43048:2275 89.02334:19 91.30295:19 99.94616:19 105.74142:20 113.01779:68 113.02523:376 114.02865:23 119.02736:36 119.0341:39 131.03633:20 143.03873:19 161.04541:326 162.0468:47 162.05498:21 179.0584:178 180.05344:36 280.46738:18 338.30124:30 341.11765:30 404.73422:19 439.32559:222 441.32867:24 442.32117:24 515.3537:18 601.36981:19 645.38165:23 811.4964:28 825.42554:3310 825.48346:54 825.5553:24 439.3256; C29H43O3; O=C(O)C45(CCC2(C(=CCC1C3(C)(CC(O)CC(C)C3(CCC12(C))))C5(CC(C)(C)CC4))(C)) 386.0999; C12H22O11+CH2O2 Soyasapogenol B base + O-HexA-Hex_2044 0 0 0 0 0 0 0 923 9308 0 536 0 0 0 353 339 0 747 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1072 GM_Root_Neg 9308 3.97 795.4575 7.31 [M-H]- Soyasaponin III m/z 441 and 423 (unique ion for soyasapogenol B) was found in positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 42 C42H68O14 O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC6OC(CO)C(O)C(O)C6(O))C(O)C7(O) OKIHRVKXRCAJFQ-UHFFFAOYNA-N HMDB=HMDB0034651,ChEBI=CHEBI:62867;CHEBI:62911,FooDB=FDB013175;FDB018582,PubChem=53477656,PlantCyc=CPD-13254,UNPD=UNPD109245;UNPD165760;UNPD187598;UNPD196132;UNPD208984;UNPD47844 795.45752:9308 796.46087:4806 797.46423:1090 59.01376:20 68.99579:26 71.01415:18 113.02858:45 119.02802:18 119.03764:30 157.0177:39 162.05022:21 372.53778:24 432.3981:29 520.83472:18 525.41284:24 554.39069:20 794.43805:18 795.29517:20 795.45374:2062 795.55835:18 432.3981; C29H52O2 Bayogenin base + O-Hex-Hex_2116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13886 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1695 MT_Root_Neg 13886 4.14 857.4506 6.99 [M+FA-H]- Bayogenin 3-O-cellobioside Top hit was used by considering unique masses, identified by positive Annotated 3 Triterpene saponins-bayogenin Triterpene saponins 42 C42H68O15 O=C(O)C57(CCC(C)(C)CC7(C4=CCC3C6(C)(CC(O)C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))C(C)(CO)C6(CCC3(C)C4(C)CC5)))) GQPGGSOQFNPVJI-UHFFFAOYNA-N KNApSAcK=C00003506,ChEBI=CHEBI:2999,LipidMAPS=LMPR0106150009,UNPD=UNPD31877 857.45062:13886 858.45397:7192 859.45733:2066 89.02324:20 101.02177:20 119.03187:19 161.04318:46 161.05254:25 190.53273:22 440.32651:27 444.32043:25 487.34332:260 488.32956:24 488.34891:40 488.37457:23 547.22363:25 616.42297:29 631.3739:64 631.41016:20 649.39276:171 649.42462:26 650.39227:86 651.38904:23 756.44122:18 761.33606:18 811.44489:3236 812.44769:1580 812.57458:18 813.45648:186 814.43781:85 857.44305:359 857.49677:33 487.3433; C30H47O5; O=C(O)C45(CCC2(C(=CCC1C3(C)(CC(O)C(O)C(C)(CO)C3(CCC12(C))))C5(CC(C)(C)CC4))(C)) Soyasapogenol B base + O-HexA-dHex-Pen_2145 0 0 0 0 0 0 10267 0 3504 0 2937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1628 GG_Root_Neg 10267 4.01 909.4841 7.84 [M-H]- Soyasaponin Bg Structure was confirmed in positive. There is less MS/MS information in negative Annotated 3 Triterpene saponins-Oleanane-4H+3O Triterpene saponins 47 C47H74O17 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(=O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OCC(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) ZNWGBWWXJAYIOM-HTTBMQGNNA-N KNApSAcK=C00048543,FooDB=FDB005654,UNPD=UNPD12924;UNPD160558;UNPD54237 909.48413:10267 910.48748:6102 911.49084:1448 58.81511:20 61.23204:19 67.42041:20 103.04087:18 131.03111:42 158.01633:23 205.07016:38 206.07365:23 418.90793:19 455.37473:28 456.36099:20 671.64478:18 891.48273:20 892.47278:18 894.88525:18 909.48572:1974 909.5354:108 455.3747; C30H47O3; CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1 Soyasapogenol B base + O-HexA-Pen-dHex_2149 0 0 0 0 0 0 40041 0 21931 0 16399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1636 GG_Root_Neg 40041 4.6 911.5021 7.28 [M-H]- Soyasaponin II Top hit was used by consdering unique masses, identified by positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 47 C47H76O17 O=C(O)C8OC(OC5CCC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CC(O)C3(C)(CCC12(C)))))C5(C)(CO)))C(OC7OCC(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) IBZLICPLPYSFNZ-UHFFFAOYNA-N HMDB=HMDB0034650,KNApSAcK=C00040337,ChEBI=CHEBI:29679,FooDB=FDB013174,UNPD=UNPD121027;UNPD137894;UNPD23079;UNPD63333;UNPD70954 911.50208:40041 912.50543:24697 913.50879:7209 59.01645:20 85.02555:20 89.01804:20 113.01788:18 131.03381:43 157.01244:18 163.05974:20 201.02533:27 205.06799:51 205.07498:42 247.08075:20 277.08847:20 295.10846:18 296.5087:18 370.84546:24 411.43182:28 435.12274:22 458.3674:39 464.2692:24 480.65295:21 481.95135:32 482.53973:18 492.95987:21 506.76108:33 509.10153:22 525.37671:23 572.42004:20 624.35095:18 630.70441:23 632.40356:20 661.00208:21 668.66541:18 690.70728:25 890.75085:23 911.36194:18 911.5011:9387 911.64642:18 (Pos MSMS)441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone) Soyasapogenol B base + O-HexA-Pen-dHex_2203 0 0 0 0 0 0 6150 0 2798 0 1927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1139 GG_Root_Neg 6150 3.79 957.5103 7.28 [M+FA-H]- Soyasaponin II annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 47 C47H76O17 O=C(O)C8OC(OC5CCC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CC(O)C3(C)(CCC12(C)))))C5(C)(CO)))C(OC7OCC(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) IBZLICPLPYSFNZ-UHFFFAOYNA-N HMDB=HMDB0034650,KNApSAcK=C00040337,ChEBI=CHEBI:29679,FooDB=FDB013174,UNPD=UNPD121027;UNPD137894;UNPD23079;UNPD63333;UNPD70954 957.51031:2798 958.51366:1419 959.51702:217 85.02651:18 131.03604:25 136.05606:24 174.52612:22 205.07361:18 911.50397:1402 912.30444:19 912.50067:687 913.47095:41 913.51807:130 914.51562:76 914.54041:22 914.58575:20 957.5014:18 957.52698:27 (Pos MSMS)441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone) Soyasapogenol B base + O-HexA-Hex-Pen_2168 0 0 0 0 0 0 0 0 1285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1110 GM_Root_Neg 1285 3.11 927.4967 5.73 [M-H]- UNPD214660 Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 47 C47H76O18 O=C(O)C8OC(OC5CCC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CC(O)C3(C)(CCC12(C)))))C5(C)(CO)))C(OC7OC(CO)C(O)C(O)C7(OC6OCC(O)C(O)C6(O)))C(O)C8(O) MADZMXIFUWFDJK-AEARDBQCSA-N UNPD=UNPD214660 927.4967:1285 928.50005:898 929.50341:127 356.58359:27 842.52631:20 883.42474:18 927.45563:55 927.49219:212 (Pos MSMS)441.37; C30H49O2 (aglycone-H2O) Soyasapogenol B base + O-DDMP, O-HexA-HexA_2175 0 0 0 0 0 0 2483 0 0 0 6421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1860 GU_Root_Neg 6421 3.81 935.4658 7.98 [M-H]- Soyasapogenol B, O-DDMP, O-HexA, HexA Annotation was performed in positive Annotated 3 Triterpene sapoinins Triterpene saponins 48 C48H72O18 CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 WDQWPGLHLXQCEK-UHFFFAOYNA-N NA 935.46582:6421 936.46917:3392 937.47253:1311 114.02734:18 157.01018:20 175.02066:25 193.03746:20 307.07126:21 351.02994:29 351.05374:234 352.04343:18 352.0582:20 352.08508:20 353.06329:57 836.44849:18 935.46643:1462 (Pos MSMS)441.37; C30H49O2 (aglycone-H2O) Soyasapogenol B base + O-HexA+HexA+dHex_2192 0 0 0 0 0 0 4336 0 0 0 2002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1708 GG_Root_Neg 4336 3.64 953.4727 7.57 [M-H]- UNPD183793 annotation was performed in positive Annotated 3 Triterpene saponins-Oleanane-2H+2O+1COOH Triterpene saponins 48 C48H74O19 O=C(O)C8OC(OC1C(OC(C(=O)O)C(O)C1(O))OC4CCC5(C)(C6C=CC3=C2CC(C)(C)CC(O)C2(C)CCC3(C)C6(C)(CCC5(C4(C)(CO)))))C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O) NWEOPKVXZATAQT-GCVINTTNNA-N UNPD=UNPD183793;UNPD30879 953.47266:4336 954.47601:2798 955.47937:935 113.02482:33 253.05412:18 321.08401:23 333.53137:19 339.09494:50 340.10999:23 435.10324:20 497.1167:65 498.12857:23 541.97583:22 575.12262:19 577.17041:20 921.27661:20 951.52966:18 953.46814:900 953.54419:42 (Pos MSMS)439.3559; C30H47O2 (aglycone-H2O) Soyasapogenol E base + O-HexA-Hex-dHex_2176 0 0 0 0 0 0 0 521 12736 0 639 0 0 0 370 881 0 3637 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1114 GM_Root_Neg 12736 4.11 939.4939 7.62 [M-H]- Dehydrosoyasaponin I Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol E Triterpene saponins 48 C48H76O18 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(=O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) CROUPKILZUPLQA-UHFFFAOYNA-N HMDB=HMDB0039331,KNApSAcK=C00030105,ChEBI=CHEBI:34668,FooDB=FDB018884,UNPD=UNPD140719;UNPD157000;UNPD48406;UNPD66546 939.4939:12736 940.49725:6942 941.50061:1690 59.01323:18 85.02755:23 103.037:20 157.01639:20 205.07083:19 247.08063:41 291.20294:18 457.36917:18 502.23172:21 668.73151:22 731.43054:21 776.47211:20 878.48218:24 907.52692:21 921.48615:18 922.48865:38 939.49402:1916 (Pos MSMS)439.3571; C30H47O2 (aglycone-H2O); CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1 (aglycone) Soyasapogenol B base + O-HexA-HexA-dHex_2195 0 0 0 0 0 0 30754 0 0 0 20350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1718 GG_Root_Neg 30754 4.49 955.4894 7.05 [M-H]- Soyasapogenol B-HexA-HexA-dHex New structure was suggested by cosidering unique masses. Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 48 C48H76O19 CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)C(O)C(O)C1O SZHUMUJGHFQABW-UHFFFAOYNA-N UNPD=UNPD76275 955.48944:30754 956.49279:17219 957.49615:4979 119.0361:18 133.01707:20 163.05859:18 320.86615:20 321.07089:44 339.06494:22 339.09164:93 339.10632:20 340.09372:18 340.11011:20 382.23059:25 386.47733:24 407.13086:30 417.0947:27 480.09555:19 497.11514:479 497.13699:33 498.11621:108 499.10739:41 521.83624:20 541.36523:21 556.64264:32 572.11023:19 620.10004:21 633.39032:18 637.40845:19 651.5625:19 662.04889:25 800.49371:19 955.48975:6751 955.57416:18 (Pos MSMS)441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 Soyasapogenol E base + O-HexA-Hex-Hex_2197 0 0 0 0 0 0 0 0 1640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1130 GM_Root_Neg 1640 3.21 955.4913 7.49 [M-H]- Sandosaponin A Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol E Triterpene saponins 48 C48H76O19 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(=O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O) JTXVTHCLTOUSSL-UHFFFAOYNA-N HMDB=HMDB0031884,KNApSAcK=C00048530,FooDB=FDB008569,UNPD=UNPD106168;UNPD140345;UNPD189427;UNPD96936 955.49127:1640 956.49462:866 957.49798:212 137.01131:21 398.80258:24 897.4729:23 927.4873:19 942.52234:20 955.44373:18 955.48987:289 (Pos MSMS)439.3559; C30H47O2 (aglycone-H2O) Hederagenin base + O-dHex-Hex-Hex_2220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25126 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1866 MT_Root_Neg 25126 4.4 987.5139 6.9 [M+FA-H]- Pastuchoside B The structure was used by considering unique masses, identified by positive Annotated 3 Triterpene saponins-hederagenin Triterpene saponins 48 C48H78O18 O=C(O)C68(CCC(C)(C)CC8(C5=CCC4C7(C)(CCC(OC3OC(C)C(O)C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))C3(O))C(C)(CO)C7(CCC4(C)C5(C)CC6)))) GNMXZMIENAWWKB-UHFFFAOYNA-N KNApSAcK=C00032111,UNPD=UNPD183682 987.51385:25126 988.5172:15786 989.52056:5191 62.6549:23 83.01698:21 113.02351:27 118.45217:27 143.03461:58 307.08896:18 326.12201:23 361.98776:18 384.99008:30 448.03311:18 448.44525:55 471.33389:23 471.34964:21 472.35788:24 473.36142:18 485.86057:19 486.71625:44 586.47473:49 598.25629:24 615.38605:18 616.401:28 618.66632:20 633.39667:152 633.42242:132 633.85474:21 634.41199:60 635.40546:42 635.42346:23 680.5022:33 688.44086:20 741.43921:26 777.41357:49 777.4389:37 778.33301:20 778.44604:18 779.41791:18 781.11053:20 784.34485:20 795.25726:20 795.32776:18 795.40112:19 795.45667:769 796.45203:349 796.48102:58 797.42651:20 797.46521:132 797.48816:45 798.4798:43 799.60144:27 866.37494:24 900.74493:23 941.51038:3773 941.58154:44 942.51141:1580 942.61237:20 943.50684:198 943.52789:512 944.5343:113 945.521:19 968.47278:20 969.01727:20 969.46667:31 987.29333:18 987.51105:2106 (Pos MSMS)455.3519; C30H47O3 (aglycone-H2O); O=C(O)C45(CCC2(C(=CCC1C3(C)(CCCC(C)(CO)C3(CCC12(C))))C5(CC(C)(C)CC4))(C)) (aglycone) Soyasaponin Bb_2180 0 0 0 0 0 0 4149 10011 34020 0 6615 0 0 0 8270 5882 0 28344 0 0 0 0 0 0 0 0 0 0 0 0 0 Soyasaponin Bb GM_Root_Neg 34020 4.53 941.51154 7.12 [M-H]- Soyasaponin Bb Standard confirmed, identified by positive Validated 1 Triterpene saponins-soyasapogenol B Triterpene saponins 48 C48H78O18 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) PTDAHAWQAGSZDD-UHFFFAOYNA-N HMDB=HMDB0034649,KNApSAcK=C00003553;C00019147,ChEBI=CHEBI:9211;CHEBI:62916,FooDB=FDB013173;FDB018583,PubChem=53477584,PlantCyc=CPD-13255,UNPD=UNPD115717;UNPD125268;UNPD16615;UNPD200570;UNPD36398;UNPD3733;UNPD62105 66.43079:21 85.02734:33 101.02507:26 119.03626:46 139.00795:52 143.04041:25 158.02165:20 163.06456:21 164.07285:55 164.45139:27 205.0715:158 247.07407:24 247.08623:21 249.09984:29 265.05936:26 270.6861:25 289.08643:18 297.73322:35 367.44916:24 389.83542:20 397.30292:33 419.44803:22 424.94034:18 437.36649:20 458.3909:54 472.1058:18 473.40018:19 520.56519:24 524.66882:33 543.98291:19 553.37842:18 562.80865:19 579.90582:29 597.39667:24 615.39734:58 616.3949:44 617.19049:20 667.13782:23 678.6109:21 733.4527:52 733.80054:20 735.02356:18 923.49219:37 923.53595:51 924.08807:20 924.4538:29 925.49359:18 929.01129:18 939.75403:20 941.43317:22 941.51166:13343 941.57941:86 (Pos MSMS)441.3721; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 Soyasaponin Bb_2221 0 0 0 0 0 0 0 2518 10523 0 0 0 0 0 2653 1819 0 10869 0 0 0 0 0 0 0 0 0 0 0 0 0 Soyasaponin Bb MT_Root_Neg 10869 4.04 987.51702 7.12 [M+FA-H]- Soyasaponin Bb Standard confirmed, identified by positive Validated 1 Triterpene saponins-soyasapogenol B Triterpene saponins 48 C48H78O18 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) PTDAHAWQAGSZDD-UHFFFAOYNA-N HMDB=HMDB0034649,KNApSAcK=C00003553;C00019147,ChEBI=CHEBI:9211;CHEBI:62916,FooDB=FDB013173;FDB018583,PubChem=53477584,PlantCyc=CPD-13255,UNPD=UNPD115717;UNPD125268;UNPD16615;UNPD200570;UNPD36398;UNPD3733;UNPD62105 85.02546:19 120.03427:19 131.03311:24 158.01079:18 179.05276:20 247.08746:18 373.39267:19 434.33859:39 435.09091:39 436.92136:21 437.95718:18 447.3537:20 457.16724:21 464.92902:18 469.51068:20 471.30618:33 474.58035:18 484.38495:18 494.22797:20 510.24942:18 513.91949:22 520.61035:18 527.18414:18 529.1217:34 534.3255:21 537.30634:22 540.68134:23 575.08636:19 585.38135:28 606.4679:18 606.56726:20 632.30786:21 673.7536:26 700.55737:20 774.95819:18 785.98981:23 794.69684:25 800.08496:20 809.14532:39 867.82727:24 881.46088:18 882.85217:28 883.15912:25 890.27356:18 897.49121:18 918.50494:31 923.4726:20 923.50903:43 924.80548:22 926.5354:26 926.7923:23 936.94318:48 940.6059:18 941.41852:33 941.51147:14039 941.59576:36 942.29028:18 942.51514:7744 942.61877:23 942.67566:26 943.29144:25 943.51697:2774 943.60944:25 944.05078:26 944.41052:33 944.50037:191 944.52216:454 944.57458:42 945.49762:36 945.53546:39 946.09344:36 946.4939:20 963.64655:27 987.51599:2141 (Pos MSMS)441.3721; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 Soyasaponin Ba_2202 0 0 0 0 0 0 0 0 9221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Soyasaponin Ba GM_Root_Neg 9221 3.96 957.50645 6.95 [M-H]- Soyasaponin Ba Standard confirmed, identified by positive Validated 1 Triterpene saponins-soyasapogenol B Triterpene saponins 48 C48H78O19 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O) WFRQIKSNAYYUJZ-UHFFFAOYNA-N HMDB=HMDB0039517,KNApSAcK=C00019003,FooDB=FDB019128,UNPD=UNPD103727;UNPD156184;UNPD92807;UNPD94540 71.01012:22 85.02716:111 86.03245:18 89.01846:20 91.36858:19 113.02589:27 119.02464:18 131.03511:24 139.00688:40 146.84505:21 148.56337:18 160.34805:18 161.045:139 179.05548:223 179.06207:69 180.0574:47 207.45084:22 221.06491:246 224.79256:33 263.06226:33 263.08435:93 264.07471:68 265.07785:18 289.62415:18 309.26385:18 322.93588:20 365.63507:19 396.65326:30 422.52774:21 443.2674:36 448.92648:25 453.26224:21 457.24396:23 457.38135:20 459.42371:21 459.64532:18 465.89301:22 471.98309:29 520.73639:25 525.37933:20 525.40533:21 526.40857:20 527.38141:20 528.34406:24 530.38202:42 530.65991:18 537.09387:18 537.38824:18 566.17737:25 566.23975:18 567.46741:19 597.37115:52 597.40002:76 598.38165:40 615.36285:39 615.40308:85 616.41107:20 625.13196:21 629.57111:27 633.41626:19 667.427:39 707.72565:24 733.47076:23 733.48853:22 736.63831:22 751.46063:21 774.49603:28 798.75366:20 860.6012:19 863.29401:18 892.56702:19 895.49457:20 895.52698:18 897.45844:42 897.49457:35 929.91852:20 938.22217:18 939.42719:18 939.50006:215 940.50879:20 940.54681:33 941.401:20 941.4953:24 942.26056:21 957.43073:52 957.50562:17940 957.59247:90 (Pos MSMS)441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone) Bayogenin base + O-Hex, O-Hex-Hex_2236000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4255 0 0 0 0 0 ST_Root_Neg-2236-B ST_Root_Neg 4255 3.63 1019.50685 4.89 [M+FA-H]- Bayogenin-Hex-Hex-Hex This metabolite is not madecassoside, but like Stelmatotriterpenoside G by considering unique masses. Fragments were confirmed by positive/negative data Annotated 3 Triterpene saponins-Bayogenin Triterpene saponins 48 C48H78O20 CC1(C)CCCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C12)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O QHLDWKHEJZETQA-UHFFFAOYNA-N NA 1019.50494:4756 1020.51038:2444 1021.49231:171 1021.51984:606 1021.76831:18 1022.46332:20 1022.5141:162 1023.48151:21 1023.5105:18 1024.5365:18 89.02018:29 119.033:48 131.03795:20 143.03128:27 144.04214:25 161.03923:20 161.04839:54 179.05238:17 179.06186:46 221.07068:42 323.10263:18 485.14905:20 487.34464:37 489.35385:34 513.59515:35 529.34875:18 649.42291:19 650.4035:18 694.04028:26 709.41467:48 711.4198:18 733.42737:18 973.44525:21 973.49854:339 973.52594:95 974.47852:18 974.5047:41 974.54645:40 975.49786:37 976.43756:20 1019.48114:60 487.3428; C30H47O5 (aglycone); O=C(O)C45(CCC2(C(=CCC1C3(C)(CC(O)C(O)C(C)(CO)C3(CCC12(C))))C5(CC(C)(C)CC4))(C)) (aglycone) Soyasapogenol B + dHex + Hex + HexA + malonyl_2241 0 0 0 0 0 0 0 0 1834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1202 GM_Root_Neg 1834 3.26 1027.5129 6.73 [M-H]- Pisumsaponin I Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 51 C51H80O21 O=C(O)CC(=O)OC6CC(C)(C)CC7C5=CCC4C8(C)(CCC(OC3OC(C(=O)O)C(O)C(O)C3(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O))))C(C)(CO)C8(CCC4(C)C5(C)CCC67(C))) UZZVCPOZXWRBFO-UHFFFAOYNA-N HMDB=HMDB0038316,KNApSAcK=C00033310,FooDB=FDB017649,UNPD=UNPD123106 1027.51294:1834 1028.51629:978 1029.51965:191 101.02583:22 639.72235:19 838.46381:23 983.49713:58 983.54126:84 985.49274:20 985.53735:19 986.5296:18 1027.50879:249 (Pos MSMS)423.3621; C30H47O (aglycone-2H2O) Soyasapogenol B base + O-HexA-HexA-Hex+Me+Acetyl_2240 0 0 0 0 0 0 0 0 1992 0 0 0 0 0 4076 2932 0 27520 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1910 MT_Root_Neg 27520 4.44 1027.5085 7.35 [M-H]- Soyasapogenol B-Hex, HexA, HexA (2 acetoxy) Top hit was used by considering unique masses, identified by positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 51 C51H80O21 COC1C(O)C(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)OC(CO)C1OC(C)=O UNHSTWUAQGWRPY-UHFFFAOYNA-N NA 1027.50854:27520 1028.51189:22100 1029.51525:7516 51.36631:20 65.84367:19 74.60759:21 103.03429:20 119.03419:21 125.02978:18 157.01244:43 205.06085:21 205.07587:19 296.888:18 424.71429:19 456.52975:24 461.69321:18 483.57126:18 510.05801:25 550.55109:20 563.44562:33 582.78107:32 608.69482:18 615.36951:26 615.39948:36 617.38885:22 636.22021:20 645.36536:18 663.10809:18 667.33569:20 714.11426:28 735.26746:22 795.4361:23 879.50946:21 882.51276:21 903.01147:27 914.48602:24 936.23871:44 941.50702:20 942.49249:44 949.3493:18 977.85425:23 983.26355:20 983.51459:4380 984.52338:2285 985.16669:20 985.37506:20 985.5036:251 985.56134:78 986.49194:35 986.52783:193 987.50427:39 987.56348:22 988.54376:18 1026.72791:19 1027.5144:3284 1027.58411:31 (Pos MSMS)441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone) 43.99981; CO2; O=CO Medicagenic acid base + O-HexA, O-Pen-dHex-Pen_2280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21087 20967 30147 0 64465 0 0 0 0 0 0 0 0 0 0 0 0 MT_Seed_Neg-1006 MT_Seed_Neg 64465 4.81 1087.4928 5.84 [M-H]- Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester Top hit was used by taxonomy, and it was assigned by the survery scan MS1 of positive Annotated 3 Triterpene saponins-medicagenic acid Triterpene saponins 52 C52H80O24 O=C(O)C9OC(OC8C(O)CC7(C)(C(CCC5(C)(C7(CC=C4C6CC(C)(C)CCC6(C(=O)OC3OCC(O)C(O)C3(OC2OC(C)C(OC1OCC(O)C(O)C1(O))C(O)C2(O)))(CCC45(C)))))C8(C(=O)O)(C)))C(O)C(O)C9(O) RPWKGRUCXRZSSG-UHFFFAOYNA-N HMDB=HMDB0039292,FooDB=FDB018837,Urine=HMDB0039292,Serum=HMDB0039292,UNPD=UNPD108709;UNPD120617 1087.4928:64465 1088.49615:41111 1089.49951:15284 57.12677:18 57.17562:21 58.533:20 72.25269:20 72.99731:19 89.02257:18 89.02628:31 102.99155:31 103.00352:57 103.03082:45 113.01984:38 131.03156:25 142.60057:22 149.0486:20 156.42989:29 163.01909:38 163.02594:51 175.02484:18 175.85568:20 187.67401:24 193.03358:1227 194.03836:166 238.82646:25 241.07617:20 260.95694:21 337.11566:18 355.01965:22 414.41647:50 423.87762:21 443.66162:18 445.26917:19 462.39627:39 493.68613:24 495.23007:25 498.36465:22 514.84454:36 519.02881:20 520.01239:18 528.76245:25 530.22296:24 536.71875:19 550.21558:32 556.22601:19 561.53516:32 572.16016:21 577.41425:25 612.98669:20 613.0531:24 617.86694:25 625.03516:20 634.28192:39 634.95331:28 663.42706:31 670.19543:21 677.31592:21 677.35809:20 677.82568:25 678.82739:25 679.09119:23 683.51929:21 688.37036:33 699.36755:35 703.95349:20 706.52344:20 707.78168:21 710.96191:37 730.58905:21 744.84998:21 761.11743:25 762.88763:24 782.33405:21 833.43927:21 835.66144:24 852.74414:20 911.4696:44 912.45514:21 912.4787:23 948.80914:29 961.20111:26 987.40942:34 1005.09143:20 1059.14392:49 1072.70117:24 1074.26453:21 1078.61755:24 1083.69043:43 1085.43652:18 1086.46851:47 1087.38098:18 1087.41553:46 1087.49097:24402 1087.59155:97 (Pos MS1)457.3312; C29H45O4 (aglycone-CH2O2); CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O (aglycone) (Pos MS1)439.32067; C29H43O3 (aglycone-CH2O2-H2O); CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O (aglycone) Soyasapogenol B base + O-HexA-Pen-dHex, O-C6H7O3_2248 0 0 0 0 0 0 11210 0 0 0 15651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-2005 GU_Root_Neg 15651 4.19 1037.5326 7.77 [M-H]- Soyasaponin beta-A Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol DDMP Triterpene saponins 53 C53H82O20 O=C(O)C9OC(OC3CCC4(C)(C5CC=C2C6CC(C)(C)CC(OC1OC(=C(O)C(=O)C1)C)C6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(OC8OCC(O)C(O)C8(OC7OC(C)C(O)C(O)C7(O)))C(O)C9(O) VWKBHQGCNGULAZ-UHFFFAOYNA-N FooDB=FDB005635,UNPD=UNPD120374 1037.53259:15651 1038.53594:10526 1039.5393:3347 117.95986:19 139.00287:20 157.01929:19 205.05884:18 247.08945:18 459.1124:26 516.7301:24 552.15161:19 607.62616:20 665.76239:47 703.45068:19 728.02386:30 997.4491:19 1037.53125:3194 1037.61047:37 (Pos MSMS)441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone) Soyasapogenol B base + O-HexA-Hex-Pen, O-dHex_2267 0 0 0 0 0 0 0 0 2684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1235 GM_Root_Neg 2684 3.43 1073.556 5.57 [M-H]- Soyasapogenol B-dHex & Xyl-Hex-HexA Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol DDMP Triterpene saponins 53 C53H86O22 CC1OC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)C(O)C(O)C1O REIWEXDMDVAAEI-UHFFFAOYNA-N NA 1073.55603:2684 1074.55938:1834 1075.56274:295 113.02336:19 157.01334:18 246.98167:18 447.82977:32 535.28534:18 622.5365:18 734.07428:34 928.50995:35 1073.42542:20 1073.54773:710 1073.61365:36 1073.72644:24 (Pos MSMS)423.3621; C30H47O (aglycone-2H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone) Soyasapogenol B base + O-HexA-pen-Hex, O-Hex_2283 0 0 0 0 0 0 0 0 1208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1252 GM_Root_Neg 1208 3.08 1089.5464 5.49 [M-H]- Soyasapogenol B + Pen + HexA + Hex + Hex Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 53 C53H86O23 CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)CC1OC1OCC(O)C(O)C1O RCDRIURETSURJH-UHFFFAOYNA-N NA 1089.54639:1208 1090.54974:627 1091.5531:223 139.00171:24 417.11377:20 729.40857:21 1087.51062:19 1089.50366:32 1089.54602:255 (Pos MSMS)423.3621; C30H47O (aglycone-2H2O) Soyasapogenol B base + O-HexA-HexA-dHex, O-C6H7O3(DDMP)_2277 0 0 0 0 0 0 7089 0 0 0 14527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-2036 GU_Root_Neg 14527 4.16 1081.5214 7.63 [M-H]- AzIII Top hit was used by considering unique masses, identified by positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 54 C54H82O22 O=C(O)C9OC(OC1C(OC(C(=O)O)C(O)C1(O))OC4CCC5(C)(C6CC=C3C7CC(C)(C)CC(OC2OC(=C(O)C(=O)C2)C)C7(C)(CCC3(C)C6(C)(CCC5(C4(C)(CO))))))C(OC8OC(C)C(O)C(O)C8(O))C(O)C9(O) MISLOXVLNGPFID-UHFFFAOYNA-N HMDB=HMDB0034544,FooDB=FDB013048,UNPD=UNPD116103;UNPD6630 1081.52136:14527 1082.52471:10460 1083.52807:2772 163.05849:18 257.06442:18 321.07663:38 339.08432:17 339.09799:65 340.08078:18 358.909:18 409.07916:18 497.11444:505 498.10693:18 498.12183:31 499.09378:20 512.53375:18 559.47308:18 759.43518:20 921.57739:22 996.73663:20 1039.50427:21 1080.27368:19 1081.52197:3001 1081.61487:45 497.11444; C18H25O16 339.09799; C12H19O11 Soyasapogenol B base + O-HexA-Hex-Pen, O-C6H7O3(DDMP)_2263 0 0 0 0 0 0 0 5870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-857 GM_LeafStem_Neg 5870 3.77 1067.5416 7.63 [M-H]- Soyasaponin bg Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol DDMP Triterpene saponins 54 C54H84O21 O=C(O)C9OC(OC3CCC4(C)(C5CC=C2C6CC(C)(C)CC(OC1OC(=C(O)C(=O)C1)C)C6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(OC8OC(CO)C(O)C(O)C8(OC7OC(C)C(O)C(O)C7(O)))C(O)C9(O) ONAAMCDHQSWPDU-UHFFFAOYNA-N HMDB=HMDB0038721,FooDB=FDB018129,UNPD=UNPD129133;UNPD179616;UNPD182826;UNPD97874 1067.54163:5870 1068.54498:4122 1069.54834:1130 85.03559:20 103.03696:21 159.03152:25 163.05515:37 205.07669:20 314.82324:21 502.74622:19 943.51141:32 967.55585:20 1061.52661:19 1067.47253:49 1067.54602:1214 (Pos MSMS)423.3621; C30H47O (aglycone-2H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone) Soyasapogenol B base + O-dHex, O-HexA-HexA-dHex_2291 0 0 0 0 0 0 2204 0 0 0 3172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1898 GU_Root_Neg 3172 3.5 1101.5474 5.69 [M-H]- Soyasapogenol B + Pen + HexA + HexA + Pen Annotation was performed in positive Annotated 3 Triterpene saponins-soyasapogenol B Triterpene saponins 54 C54H86O23 CC1OC(OC2CC3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC45C)C3CC2(C)C)C(O)C(O)C1O BZPDIKFPGLGIHP-UHFFFAOYNA-N NA 1101.54736:2204 1102.55071:1352 1103.55407:193 497.1001:38 497.12238:66 498.11115:27 1101.55176:703 (Pos MSMS)441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone) Soyasapogenol A base + O-HexA-Hex-Hex, O-Pen-4AcetylHex_2343 0 0 0 0 0 0 0 0 1110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-1286 GM_Root_Neg 1110 3.05 1273.5759 6.55 [M-H]- Acetylsoyasaponin A2 439.36; C30H47O2 (aglycone-2H2O) was found in positive, required for soyasapogenol A Annotated 3 Triterpene saponins-soyasapogenol A Triterpene saponins 61 C61H94O28 O=C(O)C9OC(OC4CCC5(C)(C6CC=C3C7CC(C)(C)C(O)C(OC2OCC(O)C(OC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1(OC(=O)C))C2(O))C7(C)(CCC3(C)C6(C)(CCC5(C4(C)(CO))))))C(OC8OC(CO)C(O)C(O)C8(O))C(O)C9(O) DOSMRIGRPILHCA-UHFFFAOYNA-N HMDB=HMDB0039477,FooDB=FDB019081,UNPD=UNPD116909;UNPD138391 1273.57593:1110 1274.57928:660 61.9864:19 602.14868:20 1229.47559:18 1273.58777:193 (Pos MSMS)439.36; C30H47O2 (aglycone-2H2O) Medicagenic acid base + O-dHex, O-Pen-Hex-CoumaroylHex_2335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878 779 0 4076 0 0 0 0 0 0 0 0 0 0 0 0 MT_LeafStem_Neg-1356 MT_Seed_Neg 4076 3.61 1249.5466 5.7 [M-H]- Medicagenic acid-HexA, Pen-Hex-p-coumaric acid-Hex Top hit was used, fragment ion was assgined in suvery scan MS1 data of positive Annotated 3 Triterpene saponins-medicagenic acid Triterpene saponins 62 C62H90O26 CC1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OCC(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC(=O)C=CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C2(C)C(O)=O)C(O)C(O)C1O JRXBWWBHVNZSMB-UHFFFAOYNA-N NA 1249.54663:878 1250.54998:566 1220.50562:18 1249.49841:56 1249.56104:101 (Pos MS1)457.3312; C29H45O4 (aglycone-CH2O2); CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O (aglycone) Pentose-Hexose + C5H9_1097 0 0 0 0 0 0 0 0 0 0 0 0 445 0 0 0 0 0 0 0 0 5085 0 0 0 591 0 0 0 0 0 OP_Root_Neg-688 OP_Root_Neg 5085 3.71 425.1653 3.22 [M+FA-H]- 5:1 prenyl hex->pen (Prenyl arabinosyl-(1->6)-glucoside) Top hit was used by considering unique masses. Annotated 3 Terpene hexosides-prenyl Terpene glycosides 16 C16H28O10 OC2COC(OCC1OC(OCC=C(C)C)C(O)C(O)C1(O))C(O)C2(O) NYSQQJIJJJAWCE-UHFFFAOYNA-N HMDB=HMDB0041360,KNApSAcK=C00019032,FooDB=FDB021283,UNPD=UNPD1997 425.16525:5085 426.1686:1533 427.17196:240 59.01735:22 71.01263:26 89.02039:21 101.02118:36 113.02273:16 119.03504:54 143.03032:18 149.03705:20 149.0461:81 179.0507:20 179.05751:33 247.11478:48 272.07617:16 379.15945:452 380.14667:19 380.16556:88 425.16263:73 149.0461; C5H10O5; Pentose 247.1148; C11H19O6; Hex+prenyl 132.0447; C5H8O4; OCC1OCC(O)C1(O) 68.0573; C5H8; CC(C)=C=C Hexose + C10H19O2_989 0 0 0 0 0 0 0 0 0 0 0 0 0 434 0 0 0 0 0 0 0 0 0 0 2824 0 0 0 0 0 0 ST_LeafStem_Neg-390 ST_LeafStem_Neg 2824 3.45 395.1905 3.31 [M+FA-H]- 10:1+2O monoterpenoid hexoside (?(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside) Top hit was used by considering unique masses. Annotated 3 Terpene hexosides-monoterpenoids Terpene glycosides 16 C16H30O8 OCC2OC(OC(C)(C)C1CCC(O)(C)C(O)C1)C(O)C(O)C2(O) RPCUMNYZTIHHPA-UHFFFAOYNA-N HMDB=HMDB0039894,FooDB=FDB019554,UNPD=UNPD13743;UNPD149029 395.19046:2824 396.19381:680 397.19717:171 71.00884:19 113.02694:26 161.04637:28 179.04649:21 335.12274:20 349.19775:61 350.17392:42 350.18936:31 179.0545; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 161.04637; C6H9O5; OCC1OCC(O)C(O)C1(O) 171.12743; C10H19O2 Hexose + C11H12O4_1142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108706 0 326 0 0 0 0 0 0 0 OP_Root_Neg-709 OP_Root_Neg 108706 5.04 433.1351 3.84 [M+FA-H]- 11:5+4O monoterpenoid hexoside (Secologanin) Top hit was used by considering unique masses. Annotated 3 Terpene hexosides-monoterpenoids Terpene glycosides 17 C17H24O10 O=CCC2C(=COC(OC1OC(CO)C(O)C(O)C1(O))C2(C=C))C(=O)OC CSKKDSFETGLMSB-UHFFFAOYNA-N KNApSAcK=C00003098,ChEBI=CHEBI:18002,FooDB=FDB031168,LipidMAPS=LMPR0102070002,PubChem=161276,PlantCyc=SECOLOGANIN-CPD,UNPD=UNPD106308;UNPD146343;UNPD147813;UNPD153198;UNPD190174;UNPD33083;UNPD54000 433.1351:108706 434.13845:27494 435.14181:5310 59.0132:20 69.03641:28 71.01031:17 71.01361:16 71.02065:20 78.35796:16 89.02251:200 90.0302:16 96.01632:20 100.04531:24 101.02081:81 113.0185:16 113.0264:20 113.27401:18 119.03801:103 123.03819:35 123.04612:60 131.03304:36 143.02243:16 143.03702:138 149.04218:30 155.03062:84 157.04295:24 161.04013:39 175.03864:17 176.08911:23 179.05449:737 180.05573:83 197.07701:19 207.06396:43 225.06836:40 225.07814:145 249.07256:21 252.21643:18 279.06772:47 387.12781:35 388.15018:25 431.49567:21 431.9082:16 433.09668:36 433.13507:2113 179.0545; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 208.0733; C11H12O4; COC(=O)C1=COC=C(C=C)C1CC=O Hexose + C13H17O3_1005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2346 0 0 0 0 0 0 0 0 0 0 33606 0 0 0 ZM_Leaf_Neg-353 ZM_Leaf_Neg 33606 4.53 399.1657 4.06 [M-H]- 13:5+3O sesquiterpenoid hexoside (Corchoionoside B) Top hit was used by considering unique masses. Annotated 3 Terpene hexosides-sesquiterpenoids Terpene glycosides 19 C19H28O9 O=C(C=CC1(O)(C(=CC(=O)CC1(C)(C))C))COC2OC(CO)C(O)C(O)C2(O) FUXBESIRIBMOMU-UHFFFAOYNA-N HMDB=HMDB0030975,FooDB=FDB002963,UNPD=UNPD193023;UNPD215940 399.16574:33606 400.16909:9141 401.17245:1524 59.01202:16 71.01157:21 72.01746:33 85.03036:36 89.02407:18 91.05388:20 93.07626:16 101.02348:32 113.01948:16 119.03606:58 126.99842:16 157.0995:18 159.07835:20 160.08896:276 173.09558:32 173.10631:16 174.10376:35 175.11185:1049 176.10809:52 176.12112:35 218.13876:16 219.1021:1804 220.10181:133 221.10786:17 246.9621:20 357.14682:16 398.56653:27 399.1637:1754 399.22098:16 219.1021; C13H15O3; O=C(C=CC1(O)(C(=CC(=O)CC1(C)(C))C))C 175.11185; C12H15O; O=C(C=CC(C(=C)C)C(C)(C)C)C 180.0616; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) 43.99025; CO2; O=CO 15.02289; CH2; C Hexose + C13H19O (isomer of 1062)_1061 0 507 0 0 0 0 0 435 0 0 0 0 2337 0 645 846 0 0 0 3121 0 0 542 0 3635 0 0 1261 0 0 0 ST_LeafStem_Neg-429 ST_LeafStem_Neg 3635 3.56 415.1949 4.39 [M+FA-H]- 13:4+1O sesquiterpenoid hexoside (?(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside) Top hit was used by considering unique masses. Isomer of 1062 Annotated 3 Terpene hexosides-sesquiterpenoids Terpene glycosides 19 C19H30O7 O=C2C=C(C)C(C=CC(OC1OC(CO)C(O)C(O)C1(O))C)C(C)(C)C2 SZOPSAFLRCYJCX-UHFFFAOYNA-N HMDB=HMDB0036822,KNApSAcK=C00040935;C00045497;C00048245;C00048246,FooDB=FDB015770;FDB017913,UNPD=UNPD159381;UNPD163094;UNPD205942;UNPD39453;UNPD209743;UNPD209886;UNPD212116;UNPD226631 415.19485:3635 416.1982:933 417.20156:172 101.02708:22 179.05263:39 181.07027:18 415.20212:75 179.0526; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 190.13576; C13H18O; CC1=CC(=O)CC(C)(C)C1\C=C\C=C Hexose + C13H19O (isomer of 1061)_1062 0 0 0 442 0 0 0 0 0 0 0 337 4937 0 0 0 0 0 0 1046 0 0 812 0 1117 0 0 0 0 0 0 LE_LeafStem_Neg-625 LE_LeafStem_Neg 4937 3.69 415.1974 4.62 [M+FA-H]- 13:4+1O sesquiterpenoid hexoside (?(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside) Second hit was used by considering unique masses. Annotated 3 Terpene hexosides-sesquiterpenoids Terpene glycosides 19 C19H30O7 O=C2C=C(C)C(C=CC(OC1OC(CO)C(O)C(O)C1(O))C)C(C)(C)C2 SZOPSAFLRCYJCX-UHFFFAOYNA-N HMDB=HMDB0036822,KNApSAcK=C00040935;C00045497;C00048245;C00048246,FooDB=FDB015770;FDB017913,UNPD=UNPD159381;UNPD163094;UNPD205942;UNPD39453;UNPD209743;UNPD209886;UNPD212116;UNPD226631 415.19739:4937 416.20074:926 417.2041:212 113.02091:104 149.04459:18 179.06044:20 415.16531:30 415.20102:76 179.0604; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 190.13576; C13H18O; CC1=CC(=O)CC(C)(C)C1\C=C\C=C Hexose + C13H21O2 (isomer of 1145)_1144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415 0 0 0 0 0 0 0 0 0 0 0 2071 0 0 0 ZM_Leaf_Neg-451 ZM_Leaf_Neg 2071 3.32 433.2053 3.13 [M+FA-H]- 13:3+2O sesquiterpenoid hexoside (?9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside) Top hit was used Annotated 3 Terpene hexosides-sesquiterpenoids Terpene glycosides 19 C19H32O8 O=C2C=C(CO)C(CCC(OC1OC(CO)C(O)C(O)C1(O))C)C(C)(C)C2 ZZFQYZCZBBRLTI-UHFFFAOYNA-N HMDB=HMDB0036318,KNApSAcK=C00030299,FooDB=FDB015187,UNPD=UNPD107270;UNPD135473;UNPD189224 433.20526:2071 434.20861:684 435.21197:111 179.05907:17 216.99986:22 433.20886:129 433.23386:28 179.0526; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 254.1498; C14H22O4; Acyl+HCOOH 208.1463; C13H20O2; Acyl Hexose + C13H21O2 (isomer of 1144)_1145 0 4316 0 0 0 0 0 1026 0 0 0 0 1510 0 0 1153 0 0 791 3152 0 0 1677 0 0 0 0 6003 0 0 0 LE_LeafStem_Neg-670 ZM_Leaf_Neg 6003 3.78 433.2051 3.48 [M+FA-H]- 13:3+2O sesquiterpenoid hexoside (?5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside) Top hit was used Annotated 3 Terpene hexosides-sesquiterpenoids Terpene glycosides 19 C19H32O8 OCC3OC(OC2CC1(OC1(C=CC(O)C)C(C)(C)C2)(C))C(O)C(O)C3(O) SMBCGBWABYMHIN-UHFFFAOYNA-N HMDB=HMDB0031676,KNApSAcK=C00030012;C00033840;C00036699,FooDB=FDB008336;FDB020698,UNPD=UNPD141236;UNPD16589;UNPD206602;UNPD83545;UNPD212052;UNPD212337;UNPD216288 433.20511:1510 434.20846:281 435.21182:61 179.05342:30 211.06609:20 433.21503:17 179.0526; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 254.1498; C14H22O4; Acyl+HCOOH 208.1463; C13H20O2; Acyl Pentose-Hexose + C10H17_1203 0 0 0 0 0 0 0 1984 0 0 0 1400 6507 335 0 0 0 0 0 0 0 2333 0 0 3755 0 0 0 0 0 0 LE_LeafStem_Neg-701 LE_LeafStem_Neg 6507 3.81 447.2239 5.36 [M-H]- 10:2 monoterpenoid hex->pen (Geranyl arabinopyranosyl-glucoside) Top hit was used by considering unique masses. Annotated 3 Terpene hexosides-monoterpenoids Terpene glycosides 21 C21H36O10 OC2COC(OCC1OC(OCC=C(C)CCC=C(C)C)C(O)C(O)C1(O))C(O)C2(O) IEGFOTASSBZIBZ-UHFFFAOYNA-N HMDB=HMDB0039573,KNApSAcK=C00030606;C00031267,FooDB=FDB019195;FDB019397,PubChem=6443689,UNPD=UNPD112728;UNPD125001;UNPD175518;UNPD47772 447.22388:6507 448.22723:1165 449.23059:230 71.0115:18 85.02717:37 89.02357:62 101.02479:16 131.03886:19 149.03523:20 161.04854:41 269.47549:21 315.17609:17 389.26108:23 447.22684:274 315.1761; C16H27O6; CC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(O)C1O 132.0374; C5H8O4; OCC1OCC(O)C1(O) Pentose-Hexose + C10H17_1376 0 0 0 0 0 0 0 7281 0 0 0 1878 9211 512 0 0 0 0 0 0 0 8511 0 0 6063 541 0 0 0 0 0 LE_FruitGreen_Neg-512 LE_LeafStem_Neg 9211 3.96 493.2293 5.36 [M+FA-H]- 10:2 monoterpenoid hex->pen (Geranyl arabinopyranosyl-glucoside) Top hit was used by considering unique masses. Annotated 3 Terpene hexosides-monoterpenoids Terpene glycosides 21 C21H36O10 OC2COC(OCC1OC(OCC=C(C)CCC=C(C)C)C(O)C(O)C1(O))C(O)C2(O) IEGFOTASSBZIBZ-UHFFFAOYNA-N HMDB=HMDB0039573,KNApSAcK=C00030606;C00031267,FooDB=FDB019195;FDB019397,PubChem=6443689,UNPD=UNPD112728;UNPD125001;UNPD175518;UNPD47772 493.22934:1878 494.23269:536 495.23605:108 89.02351:21 121.02975:17 125.0237:17 447.21814:180 448.22562:33 449.23209:16 493.23303:17 493.28461:33 Brugierol (Not validated)_69 418 960 3149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-62 AC_Root_Neg 3149 3.5 136.9729 1.95 [M-H]- Brugierol Top hit was used by considering unique masses. Annotated 3 Sulfonic acids Sulfonic acids 3 C3H6O2S2 O=S1CC(O)CS1 MVXFWIGJTYCCIF-UHFFFAOYNA-N KNApSAcK=C00048339;C00048433,UNPD=UNPD111320;UNPD188342;UNPD4391 136.97287:3149 137.97622:142 138.97958:387 95.93194:20 136.03871:17 136.97215:156 95.9319; C2H4OS; OCC(O)S Propenyl thiosulfate (isomer of 107)_108 4783 2795 12669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-99 AC_Root_Neg 12669 4.1 152.9673 2.77 [M-H]- (E)-S-1-Propenyl thiosulfate Top hit was used by considering unique masses. Annotated 3 Sulfonic acids Sulfonic acids 3 C3H6O3S2 O=S(=O)(O)SC=CC RUVGQUCSWPRGRF-UHFFFAOYSA-N HMDB=HMDB0041079,FooDB=FDB020954;FDB020955,UNPD=UNPD123044;UNPD30620 152.9673:12669 153.97065:515 154.97401:973 73.00853:147 73.01737:23 79.95653:126 90.00922:16 152.96924:260 79.95653; SO3; O=S(=O)O 73.00853; C3H5S; C(=CS)C Propenyl thiosulfate (isomer of 108)_107 1458 790 3189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-101 AC_Root_Neg 3189 3.5 152.9679 2.89 [M-H]- (E)-S-1-Propenyl thiosulfate Top hit was used by considering unique masses, identified by positive, isomer of 108 Annotated 3 Sulfonic acids Sulfonic acids 3 C3H6O3S2 O=S(=O)(O)SC=CC RUVGQUCSWPRGRF-UHFFFAOYSA-N HMDB=HMDB0041079,FooDB=FDB020954;FDB020955,UNPD=UNPD123044;UNPD30620 152.96786:3189 153.97121:180 154.97457:1316 73.01091:17 79.95993:16 80.96145:27 80.96684:16 89.00745:38 152.96684:119 79.9599; SO3; O=S(=O)O 80.9614; HSO3; O=S(=O)O Propane sulfate_34 942 1691 3884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-25 AC_Root_Neg 3884 3.59 123.0113 1.74 [M-H]- propane-2-sulphonic acid Top hit was used by considering unique masses. Annotated 3 Sulfonic acids Sulfonic acids 3 C3H8O3S O=S(=O)(O)C(C)C HNDXKIMMSFCCFW-UHFFFAOYSA-N ChEBI=CHEBI:62079;CHEBI:62080 123.01131:3884 124.01466:160 125.01802:234 79.95809:148 80.00771:16 123.0108:588 79.95809; O3S; O=S(=O)O Propyl thiosulfate_115 3005 1527 13627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-107 AC_Root_Neg 13627 4.13 154.9836 2.93 [M-H]- S-Propyl thiosulfate Second hit was used by considering unique masses. Annotated 3 Sulfonic acids Sulfonic acids 3 C3H8O3S2 O=S(=O)(O)SCCC XXRSQNIODUGKPF-UHFFFAOYSA-N HMDB=HMDB0041066,FooDB=FDB020941,UNPD=UNPD112324 154.9836:13627 155.98695:707 156.99031:993 75.02521:17 79.95314:45 79.95638:16 80.96531:105 81.95557:18 82.9623:17 91.01872:16 116.07061:18 154.98404:376 79.95638; SO3; O=S(=O)O 80.96531; HO3S; O=S(=O)O Sulfo jasmonate_611 0 0 0 0 0 4748 2740 0 6272 1896 599 0 0 0 327 0 0 678 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-448 GM_Root_Neg 6272 3.8 305.0686 3.53 [M-H]- 12-sulfojasmonate The structure was suggested by considering unique masses. Annotated 3 Sulfate containing metabolites Sulfate containing metabolites 12 C12H18O7S O=C(O)CC1CCC(=O)C1(CC=CCCOS(=O)(=O)O) MLUJBNROAVANKK-UHFFFAOYNA-N ChEBI=CHEBI:136811,UNPD=UNPD29663 305.06897:6272 306.07232:946 307.07568:491 59.01069:22 96.95431:22 96.96056:51 167.09514:19 225.10915:59 226.10603:39 305.07193:342 96.9606; HSO4; O=S(=O)(O)O 79.96278; O3S; O=S(=O)O 58.01401; C2H2O2; O=C(O)C Dodecyl sulfate_444 0 541 0 0 0 0 0 0 0 0 0 0 0 921 0 0 0 0 0 3967 0 0 13672 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-152 OS_LeafStem_Neg 13672 4.14 265.1474 8.65 [M-H]- Dodecyl hydrogen sulfate The structure was suggested by considering unique masses. Annotated 3 Sulfate containing metabolites Sulfate containing metabolites 12 C12H26O4S O=S(=O)(O)OCCCCCCCCCCCC MOTZDAYCYVMXPC-UHFFFAOYSA-N ChEBI=CHEBI:45599;CHEBI:23872,DrugBank=DB03967,STOFF=STOFF_5573 265.1474:13672 266.15075:1468 267.15411:734 96.27064:20 96.95948:192 96.96717:16 98.95902:38 265.15009:1188 265.18594:16 96.9595; HSO4; O=S(=O)(O)O Vanillic acid + O-sulfonateHex_1041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382 0 0 1369 1601 7151 464 0 0 0 0 ST_Root_Neg-341 ST_Root_Neg 7151 3.85 409.0442 2.3 [M-H]- Vanillic acid-sugarsulfonate The structure was suggested by considering unique masses. Annotated 3 Sulfate containing metabolites Sulfate containing metabolites 14 C14H18O12S O=C(O)C2=CC=C(OC1OC(COS(=O)(=O)O)C(O)C(O)C1(O))C(OC)=C2 YHVRMRPNSSPKAB-UHFFFAOYNA-N UNPD=UNPD162689 409.04416:7151 410.04751:794 411.05087:297 80.96651:20 96.95706:110 96.96732:21 98.95056:18 113.0224:24 138.96764:22 138.98056:21 150.96947:27 171.93611:18 241.00166:165 241.99902:18 242.99121:23 409.04153:443 96.9571; HO4S; O=S(=O)(O)O 168.03987; C8H8O4; O=C(C=1C(O)=CC(O)=CC=1(O))C FA 9:0 + 1O, sulfate_416 0 0 0 0 0 0 0 0 0 0 0 0 1966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-208 LE_LeafStem_Neg 1966 3.29 253.0767 4.24 [M-H]- 5-sulfooxynonanoic acid Sulfated fatty acids; just recommended; only pubchem Annotated 3 Sulfate containing metabolites Sulfate containing metabolites 6 C6H15N4O5P O=C(O)CCCC(OS(=O)(=O)O)CCCC JWGHNGHTHNVSKR-UHFFFAOYNA-N NA 253.07674:1966 254.08009:180 255.08345:39 96.95868:21 253.07298:113 96.9587; HSO4; O=S(=O)(O)O Disaccharides ((2Methyl-Hex)-Pen)_957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8722 0 0 0 0 0 0 0 0 0 OP_Root_Neg-553 OP_Root_Neg 8722 3.94 385.1337 2.04 [M+FA-H]- UNPD142630 Forth hit was used as the consideration of unique loss for the representative structure Annotated 3 Oligosaccharides Sugars 13 C13H24O10 OC2COC(OC1OC(COC)C(O)C(O)C1(OC))C(O)C2(O) HTULNBQKFKMRAH-UHFFFAOYNA-N UNPD=UNPD142630 385.13452:8722 386.13787:1505 387.14123:329 73.02672:36 85.02828:27 89.02229:19 101.02378:36 113.01625:19 113.02869:18 143.03207:16 149.05193:16 159.02919:19 161.94333:16 207.08781:313 207.10199:22 208.08549:79 208.09943:16 339.12503:664 340.13498:68 342.11328:21 385.13251:69 207.0878; C8H15O6 132.0372; C5H8O4; OCC1OCC(O)C1(O) Tetrasaccharides (Hex-Hex-Hex-Hex)_1820 13511 3485 2363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-525 AC_Bulb_Neg 13511 4.13 665.2125 1.69 [M-H]- Stachyose MS/MS confirmed Annotated 2 Oligosaccharides Sugars 24 C24H42O21 OCC4OC(OCC3OC(OCC2OC(OC1(OC(CO)C(O)C1(O))(CO))C(O)C(O)C2(O))C(O)C(O)C3(O))C(O)C(O)C4(O) UQZIYBXSHAGNOE-UHFFFAOYNA-N HMDB=HMDB0003553,KNApSAcK=C00001150,ChEBI=CHEBI:17164;CHEBI:60167,SMPDB=PW_C001923,FooDB=FDB012320,BMDB=BMDB03553,ECMDB=ECMDB03553,PubChem=439531,PlantCyc=CPD-170,UNPD=UNPD176984;UNPD192499;UNPD25169 665.21252:13511 666.21587:3290 667.21923:891 89.02164:33 89.02631:23 90.02325:25 99.04414:33 101.02537:17 113.01472:17 113.01923:20 113.02596:22 119.03249:34 125.02129:20 131.03453:37 143.03555:70 151.04541:17 162.04665:16 173.04659:24 179.0529:129 179.06375:39 221.06029:18 221.0721:18 273.892:30 317.095:22 323.10132:32 341.08438:17 341.11084:74 383.11011:37 383.12579:84 395.11444:48 665.20905:1202 665.2616:26 665.27985:16 179.0529; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 341.1108; C12H21O11; OCC2OC(OCC1OC(O)C(O)C(O)C1(O))C(O)C(O)C2(O) 324.12467; C12H20O10; OC2COC(OCC1OC(OC)C(O)C(O)C1(O))C(O)C2(O) Tetrasaccharides (Hex-Hex-Hex-Hex)_1917 2259 895 637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-539 AC_Bulb_Neg 2259 3.35 711.217 1.69 [M+FA-H]- Stachyose MS/MS confirmed, [M+FA-H]- of 1820 Annotated 2 Oligosaccharides Sugars 24 C24H42O21 OCC4OC(OCC3OC(OCC2OC(OC1(OC(CO)C(O)C1(O))(CO))C(O)C(O)C2(O))C(O)C(O)C3(O))C(O)C(O)C4(O) UQZIYBXSHAGNOE-UHFFFAOYNA-N HMDB=HMDB0003553,KNApSAcK=C00001150,ChEBI=CHEBI:17164;CHEBI:60167,SMPDB=PW_C001923,FooDB=FDB012320,BMDB=BMDB03553,ECMDB=ECMDB03553,PubChem=439531,PlantCyc=CPD-170,UNPD=UNPD176984;UNPD192499;UNPD25169 711.21704:2259 712.22039:580 713.22375:107 101.02165:81 119.03556:17 179.05206:77 180.07321:23 181.05618:16 182.06331:17 256.27911:18 383.10117:19 383.1185:34 458.5224:16 485.14551:17 552.18951:17 665.21021:652 665.24152:78 666.19855:81 666.22443:153 667.19385:32 667.22552:16 711.19226:32 711.22284:63 711.24609:18 179.05548; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) Pentasaccharides (Hex-Hex-Hex-Hex-Hex)_2086 4988 2896 1188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-578 AC_Bulb_Neg 4988 3.7 827.2656 1.77 [M-H]- Maltopentaose Second hit was used by considering uniqeu masses. Annotated 3 Oligosaccharides Sugars 30 C30H52O26 OCC5OC(OC1C(O)C(O)C(OC1(CO))OC2C(O)C(O)C(OC2(CO))OC3C(O)C(O)C(OC3(CO))OC4C(O)C(O)C(O)OC4(CO))C(O)C(O)C5(O) FTNIPWXXIGNQQF-UHFFFAOYNA-N HMDB=HMDB0012254,ChEBI=CHEBI:49536;CHEBI:61952;CHEBI:62976;CHEBI:63143,FooDB=FDB001192,BMDB=BMDB12254,PubChem=440949,PlantCyc=MALTOPENTAOSE,UNPD=UNPD102280;UNPD130147;UNPD187949;UNPD51858 827.26556:4988 828.26891:3917 829.27227:1193 67.21645:23 89.02457:20 101.02559:20 113.02674:34 139.86377:17 143.03499:26 161.04857:39 179.05548:351 180.0545:20 180.06259:23 222.07243:16 251.07114:40 275.08142:17 341.10339:32 341.11865:17 414.83398:22 438.68628:20 443.14529:39 451.57544:17 485.13235:19 485.16397:16 506.90909:18 545.16394:81 545.18475:34 647.20563:68 665.22772:16 815.77142:26 820.73688:16 827.23322:127 827.27386:1557 827.32874:19 179.05548; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 162.04614; C6H10O5; OCC1OCC(O)C(O)C1(O) Dihydroresveratrol_338 0 0 0 0 0 5751 0 0 0 457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 alpha,beta-Dihydroresveratrol GG_LeafStem_Neg 5751 3.76 229.08702 5.15 [M-H]- Dihydroresveratrol Standard confirmed Validated 1 Stilbene glycosides Stilbene glycosides 14 C14H14O3 OC1=CC=C(C=C1)CCC2=CC(O)=CC(O)=C2 HITJFUSPLYBJPE-UHFFFAOYSA-N KNApSAcK=C00002879,ChEBI=CHEBI:4582,DrugBank=DB08466,FooDB=FDB029989,LipidMAPS=LMPK13090035,UNPD=UNPD98637 81.03139:196 82.04278:46 106.03854:45 122.03857:124 123.04428:2389 124.04499:122 124.05233:47 229.08675:1485 229.11224:18 229.13614:20 123.04428; C7H7O2; OC=1C=C(O)C=C(C=1)C 106.04247; C7H6O; OC=1C=CC(=CC=1)C trans-piceid_971 351 0 391 1480 1505 389 0 546 0 0 0 0 0 0 382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 trans-piceid AT_Root_Neg 1505 3.18 389.12419 4.04 [M-H]- trans-piceid Standard confirmed Validated 1 Stilbene glycosides Stilbene glycosides 20 C20H22O8 OC1=CC=C(C=C1)C=CC3=CC(O)=CC(OC2OC(CO)C(O)C(O)C2(O))=C3 HSTZMXCBWJGKHG-UHFFFAOYNA-N HMDB=HMDB0030564;HMDB0031422,KNApSAcK=C00002896,ChEBI=CHEBI:8198;CHEBI:76155;CHEBI:94610,FooDB=FDB002449;FDB003499,NANPDB=NANPDB_2735,LipidMAPS=LMPK13090012,UNPD=UNPD119594;UNPD155070;UNPD172835;UNPD198761;UNPD22828;UNPD68430;UNPD211822;UNPD215990;UNPD226549 95.03586:20 131.03117:21 141.06213:30 141.07368:21 143.04788:317 144.04401:18 145.02841:19 157.0677:102 159.0782:118 159.09358:19 161.03941:23 167.04552:24 181.06108:50 182.06865:23 182.07797:42 183.07219:41 183.07993:40 183.09076:19 184.05875:44 185.05429:281 185.06224:362 185.07933:17 186.06531:33 211.06853:18 212.05257:19 225.06216:48 226.06924:20 227.06984:9486 227.23396:18 228.07307:1448 228.10625:20 229.07234:87 229.08896:22 242.09041:23 246.14317:25 269.07748:24 270.07611:19 388.11935:23 389.11984:517 389.14545:47 227.06984; C14H11O3; OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C=2 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) Dihydrostilbene base + 3O, 1carboxy, O-Hex_1149 0 0 0 0 0 88327 0 0 6074 37801 0 0 0 0 0 0 0 4170 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1180 GG_LeafStem_Neg 88327 4.95 435.1288 3.81 [M-H]- Hydrangea glucoside A Third hit was used by considering unique masses. Annotated 3 Stilbene glycosides Stilbene glycosides 21 C21H24O10 O=C(O)C=2C(OC1OC(CO)C(O)C(O)C1(O))=CC=CC=2CC(O)C3=CC=C(O)C=C3 QZJRBIBADSCJKO-UHFFFAOYNA-N KNApSAcK=C00015787,UNPD=UNPD15293;UNPD93869 435.12881:88327 436.13216:24102 437.13552:3651 75.13596:20 81.0323:79 109.03137:20 122.03711:25 123.04294:1648 123.92468:22 124.04552:143 149.02107:131 150.02556:29 159.47522:19 166.02339:19 166.0325:25 167.02661:20 179.04059:24 185.05119:19 185.06172:58 186.06052:18 187.07976:19 211.07547:24 229.08556:2909 229.10716:28 230.09007:492 255.06456:566 256.06268:52 256.07516:103 262.34753:20 267.63742:20 273.07602:1974 273.17813:24 274.06766:41 274.08627:228 274.10129:19 275.07996:18 297.0686:25 314.08435:19 320.53253:18 328.07443:23 344.18198:20 363.44635:23 383.60629:21 435.06827:22 435.12833:6361 273.07602; C15H13O5; O=C(O)C=1C(O)=CC=CC=1CC(O)C2=CC=C(O)C=C2 255.06456; C15H11O4; O=C(O)C=1C=CC=CC=1CC(O)C2=CC=C(O)C=C2 123.04294; C7H7O2; OC1=CC=C(C=C1)CO 162.05231; C6H10O5; OCC1OCC(O)C(O)C1(O) 43.987; CO2; O=CO Furostane base -2H + O-Hex_1775 0 0 0 0 0 0 0 0 0 0 0 2788 0 881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-656 LE_FruitGreen_Neg 2788 3.45 639.373 6.56 [M+FA-H]- UNPD187467 The structure was used by considering unique masses, identified by positive Annotated 3 Steroidal saponins-furostane Steroidal saponins 33 C33H54O9 OCC6OC(OCC(C)CCC4(O)(OC3CC2C5CC=C1CC(O)CCC1(C)C5(CCC2(C)C3C4(C))))C(O)C(O)C6(O) DFVRTHJUFCVHTR-UHFFFAOYNA-N UNPD=UNPD187467;UNPD69215 639.37305:2788 640.3764:691 641.37976:181 385.25803:18 593.37506:246 594.36346:57 594.38513:78 639.32861:17 639.37726:200 (Pos MSMS)415.32_C27H43O3 (aglycone-H2O) 208.11703; C8H16O6; OCCOC1OC(C)C(O)C(O)C1(O) Spirostane -2H, + 1O, O-Pen-dHex_1987 4933 0 7211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-791 AC_Root_Neg 7211 3.86 753.4027 8.59 [M+FA-H]- Alliospiroside A Second hit was used by considering unique masses, identified by positive Annotated 3 Steroidal saponins-spirostane Steroidal saponins 38 C38H60O12 OC8CC5=CCC4C(CCC3(C)(C4(CC2OC1(OCC(C)CC1)C(C)C23)))C5(C)C(OC7OCC(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C8 SKHJNNFXCKTDBG-UHFFFAOYNA-N FooDB=FDB007854,NANPDB=NANPDB_2198,UNPD=UNPD165071;UNPD37700;UNPD37857;UNPD45891;UNPD99763;UNPD229942 753.40271:7211 754.40606:3655 755.40942:569 101.02515:17 131.03072:47 131.03491:20 387.17422:20 561.34198:20 562.34271:24 562.35748:16 562.80438:16 707.39948:1029 708.40234:257 708.44617:34 709.40063:36 709.42755:54 710.40485:19 724.31641:18 753.3587:19 753.38232:62 753.41357:185 (Pos MSMS)413.3050; C27H41O3 (aglycone-H2O); CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(C)CO1 (aglycone) Solanidine base + O-Hex-dHex_1982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1074 4380 0 0 0 0 0 ST_Root_Neg-649 ST_Root_Neg 4380 3.64 750.4464 5.01 [M+FA-H]- beta1-Chaconine in source fragment of 3387 Annotated 3 Steroidal saponins-solanidine Steroidal saponins 39 C39H63NO10 OCC8OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O) ZLSYCIYRYZUJCZ-UHFFFAOYNA-N HMDB=HMDB0030321,KNApSAcK=C00034454,FooDB=FDB002163,PubChem=25244805,PlantCyc=CPD-9215,UNPD=UNPD109830;UNPD176675 750.44635:4380 751.4497:2674 752.45306:476 89.02068:25 99.00936:27 101.02126:52 103.03931:20 119.03473:43 161.03661:19 163.06714:18 179.0592:27 359.16714:18 559.39716:18 610.19836:24 704.4339:382 704.49969:20 705.42865:83 705.46515:19 706.4314:39 706.45789:86 707.44696:22 750.45038:290 (Pos MS1) 398.34174; C27H44NO (aglycone); CC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12 Furostane base -1H2O -2H + 1O, O-Hex, O-Pen-dHex_2128 0 0 3011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-874 AC_Root_Neg 3011 3.48 869.4537 5.59 [M-H]- UNPD203205 Third hit was used by considering unique masses, identified by positive Annotated 3 Steroidal saponins-dehydrofurostane Steroidal saponins 44 C44H70O17 OCC8OC(OCC(C)CCC=4OC5CC6C7CC=C3CC(O)CC(OC2OCC(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))C3(C)C7(CCC6(C)(C5(C=4C))))C(O)C(O)C8(O) IUJLIWQDGYFELW-UHFFFAOYNA-N UNPD=UNPD203205 869.45367:3011 870.45702:2285 871.46038:409 159.03613:23 161.04195:16 426.30136:31 476.18866:18 574.34845:19 591.34894:18 723.38214:37 723.41272:72 724.39636:40 832.15643:17 866.67926:17 869.4209:54 869.46002:382 (Pos MSMS)431.33124; C27H43O4 (aglycone); CC(CO)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)O1 (aglycone) 146.07788; C6H10O4; OC1COC(C)C(O)C1(O) Furostane base -1H2O -2H + 1O, O-Hex, O-Pen-dHex_2153 0 0 2395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-901 AC_Root_Neg 2395 3.38 915.4572 5.59 [M+FA-H]- UNPD203205 [M+FA-H]- of 2128 Annotated 3 Steroidal saponins-dehydrofurostane Steroidal saponins 44 C44H70O17 OCC8OC(OCC(C)CCC=4OC5CC6C7CC=C3CC(O)CC(OC2OCC(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))C3(C)C7(CCC6(C)(C5(C=4C))))C(O)C(O)C8(O) IUJLIWQDGYFELW-UHFFFAOYNA-N UNPD=UNPD203205 915.45721:2395 916.46056:1755 917.46392:221 87.78421:16 116.9282:18 521.12274:18 591.36993:17 706.41705:17 723.38123:52 724.3432:17 724.40369:57 725.40765:16 726.41205:17 869.26837:25 869.38275:19 869.45001:857 869.50488:22 870.16852:16 870.45837:477 871.43976:94 871.49219:17 871.75525:20 872.47803:16 915.46967:33 (Pos MSMS)431.33124; C27H43O4 (aglycone); CC(CO)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)O1 (aglycone) Furostane base -2H + 1O, O-Hex, O-Pen-dHex_2134 566 1076 40061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-883 AC_Root_Neg 40061 4.6 887.4641 4.47 [M-H]- Alliofuroside A Top hit was used as the consideration of unique masses. Annotated 3 Steroidal saponins-furostane Steroidal saponins 44 C44H72O18 OCC8OC(OCC(C)CCC6(O)(OC5CC4C7CC=C3CC(O)CC(OC2OCC(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))C3(C)C7(CCC4(C)C5C6(C))))C(O)C(O)C8(O) HWYCRLFVQVFKPD-UHFFFAOYNA-N HMDB=HMDB0041051,FooDB=FDB020924,UNPD=UNPD61752;UNPD96210 887.46411:40061 888.46746:27138 889.47082:8448 99.00571:30 101.02313:44 101.02951:20 119.03093:23 127.03841:20 129.01826:21 151.05577:20 161.04201:17 205.06691:16 205.07863:16 277.09:20 326.83356:20 341.31247:21 428.84283:18 429.31339:24 430.80066:19 435.65518:30 447.2984:20 467.97626:21 537.67542:18 564.82074:16 579.36194:39 606.35046:26 609.35956:54 610.37122:97 611.38159:36 640.1701:33 660.73077:18 690.72229:16 724.42072:17 725.40155:58 726.44556:16 741.3855:171 741.44507:20 742.36603:16 742.4035:117 742.44415:16 743.40448:16 743.42285:18 812.30084:20 886.78503:20 887.24304:16 887.46368:4956 (Pos MSMS)431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C (aglycone) Furostane base -2H + 1O, O-Hex, O-Pen-dHex_2173 385 716 29554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-924 AC_Root_Neg 29554 4.47 933.4686 4.47 [M+FA-H]- Alliofuroside A [M+FA-H]- of 2134 Annotated 3 Steroidal saponins-furostane Steroidal saponins 44 C44H72O18 OCC8OC(OCC(C)CCC6(O)(OC5CC4C7CC=C3CC(O)CC(OC2OCC(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))C3(C)C7(CCC4(C)C5C6(C))))C(O)C(O)C8(O) HWYCRLFVQVFKPD-UHFFFAOYNA-N HMDB=HMDB0041051,FooDB=FDB020924,UNPD=UNPD61752;UNPD96210 933.46863:29554 934.47198:19674 935.47534:5474 188.53279:17 204.88654:20 205.07181:37 386.05539:21 409.67633:16 432.35699:18 433.03799:26 441.34988:18 448.31311:17 496.26727:21 546.99994:20 579.36951:24 581.37543:16 584.43768:21 594.08801:21 609.34955:37 609.37225:122 611.38251:45 611.42761:16 613.77002:16 615.02179:22 651.38171:18 674.99976:18 683.73724:18 724.39703:18 725.39758:35 726.42896:17 727.41754:16 741.39575:281 741.43311:41 742.40558:79 742.44116:52 743.42688:16 743.51221:18 786.25012:16 874.58545:19 887.46582:8083 887.573:17 887.72888:29 887.84033:39 888.14026:17 888.38428:22 888.46991:3748 888.53735:19 889.46667:1028 889.4917:325 889.56598:87 890.27673:29 890.42444:35 890.46576:217 890.51758:46 891.46521:20 891.5011:60 895.67737:17 931.87378:20 933.46643:565 (Pos MSMS)431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C (aglycone) Spirostane -2H, + 1O, O-Hex-dHex, C6H9O4_2165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3042 0 0 0 0 0 0 ST_LeafStem_Neg-1216 ST_LeafStem_Neg 3042 3.48 927.4604 7.2 [M+FA-H]- UNPD14561 isomer of 2166 Annotated 3 Steroidal saponins-spirostane Steroidal saponins 45 C45H70O17 O=C(O)CC(O)(C)CC(=O)OCC8COC6(OC5CC4C7CC=C3CC(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))CCC3(C)C7(CCC4(C)C5C6(C)))(CC8) KRFYMPRAIPKTAI-UHFFFAOYNA-N UNPD=UNPD14561;UNPD171732;UNPD196469;UNPD5736 927.46045:3044 928.4638:1648 929.46716:415 115.03611:28 154.73874:19 163.06328:18 271.10345:28 508.31952:21 608.34149:23 735.35132:18 735.38153:18 735.40491:62 736.39185:45 738.20587:18 881.46094:417 881.5083:37 882.44452:87 882.47412:94 883.43396:19 884.44647:18 927.41541:18 927.45923:127 927.52594:19 (Pos MSMS)429.2999; C27H41O4 (aglycone); CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(CO)CO1 Spirostane -2H, + 1O, O-Hex-dHex, C6H9O4_2166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5134 0 0 0 0 0 0 ST_LeafStem_Neg-1217 ST_LeafStem_Neg 5134 3.71 927.4618 7.36 [M+FA-H]- UNPD14561 Top hit was used by considering unique masses, identified by positive Annotated 3 Steroidal saponins-spirostane Steroidal saponins 45 C45H70O17 O=C(O)CC(O)(C)CC(=O)OCC8COC6(OC5CC4C7CC=C3CC(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))CCC3(C)C7(CCC4(C)C5C6(C)))(CC8) KRFYMPRAIPKTAI-UHFFFAOYNA-N UNPD=UNPD14561;UNPD171732;UNPD196469;UNPD5736 927.46179:5134 928.46514:2826 929.4685:551 106.51407:20 119.03781:20 144.91702:18 162.0477:20 179.04585:20 290.85446:36 589.33606:18 608.28265:18 735.38843:37 736.42151:42 881.45575:516 882.45837:223 882.49969:40 883.43951:41 927.46051:1227 (Pos MSMS)429.2999; C27H41O4 (aglycone); CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(CO)CO1 Spirostane -2H, + 1O, O-Hex-Hex, C6H9O4_2181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1756 0 0 0 0 0 0 ST_LeafStem_Neg-1244 ST_LeafStem_Neg 1756 3.24 943.4551 7.24 [M+FA-H]- Spirostane+2Hex+meglutol New metabolite was suggested, also assigned by positive Annotated 3 Steroidal saponins-spirostane Steroidal saponins 45 C45H70O18 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(COC(=O)CC(C)(O)CC(O)=O)CO1 IRPDBBPUEOOEPP-UHFFFAOYNA-N NA 943.45508:2915 944.45843:1490 945.46179:304 71.01289:26 161.03839:18 161.05019:27 163.05865:24 164.05858:18 269.06476:20 270.06464:26 289.09161:22 436.17484:22 470.12167:19 735.3996:143 736.38074:55 737.37433:18 737.40759:18 897.38763:25 897.45105:359 897.52887:21 898.42474:59 898.45941:87 899.46753:21 943.4386:41 943.48273:30 429.29993; C27H41O4; CC(C[OH2+])CCC(=O)C(C)=C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C Spirostane + 1O, -2H, O-Hex-dHex-dHex (isomer of 2169)_2170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3360 0 0 0 0 0 0 ST_LeafStem_Neg-1228 ST_LeafStem_Neg 3360 3.53 929.4762 5.68 [M+FA-H]- Anguivioside A same to 2169 Annotated 3 Steroidal saponins-spirostane Steroidal saponins 45 C45H72O17 OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2OC1(OC(O)C(C)CC1)C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)) LPZCNTXUCIGYQK-UHFFFAOYNA-N KNApSAcK=C00032707,UNPD=UNPD72924 929.4762:3360 930.47955:1528 931.48291:803 113.01726:20 119.03462:21 143.03792:18 165.06679:19 247.08607:47 737.39478:20 883.47491:304 884.44934:61 884.48035:73 885.47736:81 885.49921:40 886.51965:28 887.52295:23 890.12878:18 929.48535:182 (Pos MSMS)413.3050; C27H41O3 (aglycone-H2O); CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)C(O)O1 (aglycone) Spirostane + 1O, -2H, O-Hex-dHex-dHex (isomer of 2170)_2169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5423 326 0 0 0 0 0 ST_LeafStem_Neg-1227 ST_LeafStem_Neg 5423 3.73 929.4739 5.73 [M+FA-H]- Anguivioside A The structure was used by considering unique masses, identified by positive Annotated 3 Steroidal saponins-spirostane Steroidal saponins 45 C45H72O17 OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2OC1(OC(O)C(C)CC1)C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)) LPZCNTXUCIGYQK-UHFFFAOYNA-N KNApSAcK=C00032707,UNPD=UNPD72924 929.47388:5423 930.47723:2511 931.48059:469 59.01143:20 119.03283:22 163.0625:22 164.06279:20 205.0589:19 247.08353:21 289.10516:20 555.34198:18 719.38361:20 719.41455:20 737.39569:18 737.422:51 737.43842:20 738.41266:20 740.42767:23 750.06409:20 883.46741:707 884.47943:206 885.45557:19 885.492:63 886.4903:18 922.30463:26 929.46704:216 929.49634:181 555.342; C33H47O7; OCC7OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2OC1(OCC(C)CC1)C(C)C23)))C5(C)CC6(O))CC(O)C7 Spirostane + 2O, -2H, O-Hex-dHex-dHex (isomer of 2183)_2182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1647 0 0 0 0 0 0 ST_LeafStem_Neg-1252 ST_LeafStem_Neg 1647 3.22 945.4675 5.59 [M+FA-H]- Lyconoside Ib Top hit was used by considering unique masses, identified by positive Annotated 3 Steroidal saponins-spirostane Steroidal saponins 45 C45H72O18 OCC9OC(OC6CC5=CCC4C(CC(O)C3(C)(C4(CC2OC1(OC(O)C(C)CC1)C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)) MWTJVBOEJQIILT-UHFFFAOYNA-N KNApSAcK=C00034039,UNPD=UNPD152735 945.46753:1647 946.47088:768 947.47424:298 113.02299:31 143.02902:20 143.03712:25 205.07358:21 483.43924:21 637.33673:18 737.40594:21 737.44995:20 738.38489:20 738.41473:27 739.43195:22 861.31696:18 899.4585:328 900.4873:18 901.48676:18 902.49554:18 934.37341:18 945.45459:18 945.50305:57 413.3038; C27H42O4-H2O; CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1-H2O(positive) 162.0508; C6H10O5 Spirostane + 2O, -2H, O-Hex-dHex-dHex (isomer of 2182)_2183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2481 0 0 0 0 0 0 ST_LeafStem_Neg-1253 ST_LeafStem_Neg 2481 3.39 945.4717 5.63 [M+FA-H]- Lyconoside Ib Top hit was used by considering unique masses, identifid by positive Annotated 3 Steroidal saponins-spirostane Steroidal saponins 45 C45H72O18 OCC9OC(OC6CC5=CCC4C(CC(O)C3(C)(C4(CC2OC1(OC(O)C(C)CC1)C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)) MWTJVBOEJQIILT-UHFFFAOYNA-N KNApSAcK=C00034039,UNPD=UNPD152735 945.47174:2481 946.47509:1298 947.47845:530 113.03038:29 119.03468:36 179.05417:40 205.07291:18 248.08852:23 737.4187:18 738.41693:58 899.44952:83 899.46948:260 900.46503:79 900.49908:84 901.45105:20 902.49304:57 945.48175:222 413.3038; C27H42O4-H2O; CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1-H2O(positive) 162.0508; C6H10O5 alpha-Chaconine_2140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109361 61740 19838 0 0 0 0 alpha-Chaconine ST_LeafStem_Neg 109361 5.04 896.50131 5.01 [M+FA-H]- alpha-Chaconine Standard confirmed, identified by positive Validated 1 Steroidal saponins-solanidine Steroidal saponins 45 C45H73NO14 OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)) TYNQWWGVEGFKRU-UHFFFAOYNA-N HMDB=HMDB0039353,KNApSAcK=C00002242,ChEBI=CHEBI:10219,T3DB=T3D4050,FooDB=FDB018909,NANPDB=NANPDB_3816,PubChem=25244450,PlantCyc=CPD-9214,UNPD=UNPD11648;UNPD144080;UNPD68428 50.34927:18 59.01133:18 73.03096:25 85.03304:20 89.02292:247 96.6858:26 101.02036:18 101.02702:30 103.03811:25 103.04348:53 109.03012:22 109.61904:19 113.02088:40 113.02774:45 114.0315:29 115.03955:19 119.03351:249 120.03821:20 120.04924:22 131.03464:66 141.81516:22 143.03311:146 143.0392:54 144.10675:20 149.05217:44 161.04689:92 163.0546:135 163.06157:349 164.05817:31 164.06834:24 173.24831:19 179.05356:132 180.05911:26 181.06418:21 203.05215:20 205.06796:51 205.07585:42 206.07344:22 247.07883:145 259.77979:28 289.09271:29 289.10324:31 290.0965:23 309.12314:19 327.96735:27 330.60452:26 349.14948:21 361.2168:23 361.74207:34 370.78549:20 406.52759:21 409.92007:27 424.93158:18 425.92502:27 427.78107:21 441.41891:18 451.56403:18 453.707:24 468.62698:20 487.5802:20 492.31833:24 492.34314:37 521.45099:18 558.38727:57 559.41205:20 560.38007:27 563.70496:21 567.24622:27 575.25885:47 583.86707:20 655.61554:35 659.12958:26 662.27954:23 695.2569:25 704.43994:1368 705.21545:18 705.43591:750 706.43597:41 706.48712:34 707.46967:63 709.24365:18 709.5517:35 732.05347:34 793.95807:22 849.43903:20 850.49451:9332 850.63489:18 851.35364:19 851.50012:4827 852.44354:18 852.48792:662 852.51367:626 853.50763:212 853.5481:42 854.47528:26 854.52002:47 883.01923:23 896.50165:2995 896.58313:18 896.67072:21 (Pos MS1) 398.34174; C27H44NO (aglycone); CC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12 146.05457; C6H10O4; OC1COC(C)C(O)C1(O) alpha-Solanine_2150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27419 3198 0 0 0 0 alpha-Solanine ST_Root_Neg 27419 4.44 912.49622 4.96 [M+FA-H]- alpha-Solanine Standard confirmed Validated 1 Steroidal saponins-solanidine Steroidal saponins 45 C45H73NO15 OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O) ZGVSETXHNHBTRK-UHFFFAOYNA-N HMDB=HMDB0034202,KNApSAcK=C00002262,ChEBI=CHEBI:9188,T3DB=T3D4042,FooDB=FDB012500,NANPDB=NANPDB_3817,PubChem=25245960,PlantCyc=CPD-9211,UNPD=UNPD112151;UNPD141653;UNPD144591;UNPD42020 59.0091:24 59.01412:53 85.02198:29 89.02203:25 89.02734:25 94.61608:21 101.02551:24 107.03041:20 113.01884:24 115.03383:21 119.0358:94 124.26167:28 131.03171:18 143.033:110 145.03323:24 145.05479:24 149.04262:24 161.03821:27 161.0455:50 163.05365:25 163.06389:141 164.06178:19 179.05179:60 179.06943:26 180.06303:25 194.45934:20 205.06926:85 247.07941:29 289.67621:29 307.10263:36 312.34982:20 339.44916:19 355.08167:18 362.04303:28 368.11392:18 369.72812:19 377.13312:26 389.74734:29 408.11136:19 416.61777:20 423.86829:23 429.16534:19 444.27042:19 468.93134:44 468.95883:29 475.45273:19 476.14935:22 489.43076:22 489.64389:21 499.64307:20 504.07822:26 512.5058:24 522.11444:22 522.3728:21 537.45599:25 552.22858:24 558.34991:22 558.37695:40 558.39264:21 559.37067:19 559.39514:20 561.39435:26 561.73633:18 563.00568:25 565.69446:25 607.89923:24 647.4209:20 652.56213:20 668.8205:24 669.23358:21 704.43976:2423 705.4397:1058 706.45404:163 707.42944:58 720.43109:49 721.44208:49 722.41754:25 722.43951:38 722.72467:21 724.87653:22 754.25336:22 763.80768:18 767.38647:18 785.49097:18 800.87036:18 808.95361:33 813.14215:23 819.85535:18 847.49988:20 852.32819:20 866.48969:8335 866.55243:127 867.49371:4185 867.60699:18 867.8559:20 868.1922:21 868.47455:433 868.49896:756 869.50293:171 870.50543:45 873.02124:18 903.09949:19 911.50287:19 912.4245:19 912.49652:7325 912.57776:21 (Pos MS1) 398.34174; C27H44NO (aglycone); CC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) Furostane base -1H2O + 1O, O-Hex, O-Hex-Hex_2156 0 0 8298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-908 AC_Root_Neg 8298 3.92 917.4744 4.33 [M-H]- Macrostemonoside L Second hit was used as the consideration of unique masses, identified by positive Annotated 3 Steroidal saponins-dehydrofurostane Steroidal saponins 45 C45H74O19 OCC8OC(OCC(C)CCC=4OC5CC6C7CCC3CC(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)CC3(C)C7(CCC6(C)(C5(C=4C))))C(O)C(O)C8(O) QEJIXVVELVKWFA-UHFFFAOYNA-N KNApSAcK=C00051416,UNPD=UNPD153496;UNPD63855 917.47437:8298 918.47772:4674 919.48108:1387 101.02559:19 107.03143:16 143.02617:17 448.33765:18 592.38141:16 599.28491:18 607.88208:17 609.39313:16 611.37683:16 755.4043:17 771.20483:16 771.40173:63 772.42639:42 917.46423:1200 (Pos MSMS)431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C (aglycone) Furostane base -1H2O + 1O, O-Hex, O-Hex-Hex_2205 0 0 5632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-955 AC_Root_Neg 5632 3.75 963.4824 4.33 [M+FA-H]- Macrostemonoside L [M+FA-H]- of 2156 Annotated 3 Steroidal saponins-furostane Steroidal saponins 45 C45H74O19 OCC8OC(OCC(C)CCC=4OC5CC6C7CCC3CC(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)CC3(C)C7(CCC6(C)(C5(C=4C))))C(O)C(O)C8(O) QEJIXVVELVKWFA-UHFFFAOYNA-N KNApSAcK=C00051416,UNPD=UNPD153496;UNPD63855 963.48242:5632 964.48577:3157 965.48913:982 75.17595:16 115.04045:17 514.9859:20 594.94189:19 609.36029:33 771.39838:16 771.4325:16 772.38867:16 772.45166:20 831.11816:18 917.28076:16 917.47125:1690 918.47479:971 919.45398:98 919.47925:104 919.52051:70 920.45587:25 920.50958:16 921.4715:18 921.49774:17 963.47198:107 963.50403:33 (Pos MSMS)431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C (aglycone) Solasodine base + 2H, 1O, O-Hex-Hex-Hex_2154 0 0 0 0 0 0 0 0 0 0 0 1214 0 1854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-801 LE_Ripe_Neg 1854 3.27 916.49 4.24 [M-H]- Hydroxy tomatidine-Hex-Hex-Hex Literature structure was used, identified by positive Annotated 3 Steroidal saponins-solasodine Steroidal saponins 45 C45H75NO18 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1O BEHAFIHZKYCTOR-UHFFFAOYNA-N NA 916.48999:1214 917.49334:531 918.4967:155 143.04012:18 754.41937:16 754.45593:34 916.46246:50 916.48273:126 916.51349:51 432.347220; C27H46NO3; CC1C2C(OC11CCC(C)C[NH2+]1)C(O)C1C3CCC4CC(O)CCC4(C)C3CCC21C Solasodine base + 2H, 1O, O-Hex-Hex-Hex_2204 0 0 0 0 0 0 0 0 0 0 0 4995 0 7640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-808 LE_Ripe_Neg 7640 3.88 962.499 4.24 [M+FA-H]- Hydroxy tomatidine-Hex-Hex-Hex Literature structure was used, identified by positive Annotated 3 Steroidal saponins-solasodine Steroidal saponins 45 C45H75NO18 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1O BEHAFIHZKYCTOR-UHFFFAOYNA-N NA 962.49896:4995 963.50231:2767 964.50567:842 107.0334:30 143.03214:33 162.04294:16 221.06216:45 384.60544:17 407.67056:19 558.07336:22 593.37341:18 662.04608:16 673.7135:24 754.4082:30 754.44312:190 755.37616:16 755.46863:76 916.4837:725 916.56024:38 916.72278:27 917.19281:39 917.4953:333 918.46674:16 918.52307:34 962.49646:194 432.347220; C27H46NO3; CC1C2C(OC11CCC(C)C[NH2+]1)C(O)C1C3CCC4CC(O)CCC4(C)C3CCC21C Furostane base -2H + 1O, O-Hex, O-Pen-Pen-dHex_2259 0 0 3402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-991 AC_Root_Neg 3402 3.53 1065.5072 4.15 [M+FA-H]- UNPD171905 Just top hit in msfinder was asssigned as the representative structure Annotated 3 Steroidal saponins-furostane Steroidal saponins 49 C49H80O22 OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CC=C4CC(O)CC(OC3OCC(O)C(OC1OCC(O)C(O)C1(O))C3(OC2OC(C)C(O)C(O)C2(O)))C4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O) GWOZWWNUSXSLBU-UHFFFAOYNA-N UNPD=UNPD171905 1065.5072:3402 1066.51055:2327 1067.51391:829 562.16144:20 724.44293:19 741.3996:21 742.38245:20 873.44684:16 874.50659:19 875.45184:22 887.52881:18 1019.46368:106 1019.51025:1025 1019.57733:37 1020.45581:40 1020.50244:355 1020.54877:53 1021.48828:229 1021.53998:52 1022.51788:37 1022.56183:17 1065.49951:71 1065.52588:36 (Pos MSMS)431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C (aglycone) 146.0634; C6H10O4; OC1COC(C)C(O)C1(O) Solasodine base + O-Hex-Hex-Hex-Pen_2269 0 0 0 0 0 0 0 0 0 0 0 11098 17006 571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-1184 LE_LeafStem_Neg 17006 4.23 1076.5322 4.69 [M+FA-H]- Dehydrotomatine Top hit was used, same to 3512 Annotated 3 Steroidal saponins-solasodine Steroidal saponins 50 C50H81NO21 OCC%10OC(OC2C(OC(CO)C(O)C2(OC1OCC(O)C(O)C1(O)))OC9C(O)C(O)C(OC8CC7=CCC6C(CCC5(C)(C6(CC4OC3(NCC(C)CC3)C(C)C45)))C7(C)CC8)OC9(CO))C(O)C(O)C%10(O) BYMOGFTUZUEFHY-UHFFFAOYNA-N HMDB=HMDB0032002,ChEBI=CHEBI:131494,FooDB=FDB008697,UNPD=UNPD152616 1076.53223:17006 1077.53558:10709 1078.53894:3143 73.03081:22 103.02967:20 110.95916:21 113.025:19 119.42404:30 125.02898:25 143.03273:37 157.02681:17 161.05139:20 205.70325:16 263.53629:18 382.74536:19 394.61011:22 434.39294:33 488.61002:17 516.78003:18 530.43237:17 545.86047:18 546.67249:25 574.35992:17 574.37775:57 574.39496:71 574.41412:17 575.36279:71 575.40338:32 576.38245:74 582.85907:20 605.20526:19 661.29126:36 670.40631:18 683.401:21 736.4339:33 736.46613:18 737.43433:60 868.42102:17 868.45392:124 868.50146:159 868.57202:18 869.44147:17 869.48389:32 870.46857:17 871.46002:16 898.48511:192 898.53308:23 899.45703:21 899.48944:33 899.56604:19 900.44916:18 900.49896:74 901.48541:18 903.24451:20 1012.22626:45 1022.08228:16 1030.52246:2581 1030.59998:16 1031.37292:24 1031.44983:18 1031.52405:1210 1031.58496:111 1032.54126:374 1032.60645:17 1033.49353:43 1033.54187:37 1076.46057:17 1076.53027:774 576.3905; C33H54NO7; OCC7OC(OC6CCC5(C)(C(CCC4C5(CCC3(C)(C4(CC2OC1(NCC(C)CC1)C(C)C23))))C6))C(O)C(O)C7(O) 132.0374; C5H8O4; OCC1OCC(O)C1(O) Solasodine base + 2H, O-Hex-Hex-Hex-Pen_2273 0 0 0 0 0 0 0 0 0 0 0 56952 51464 5450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-830 LE_FruitGreen_Neg 56952 4.76 1078.5391 4.78 [M+FA-H]- Tomatine identified by positive Annotated 3 Steroidal saponins-solasodine Steroidal saponins 50 C50H83NO21 OCC%10OC(OC2C(OC(CO)C(O)C2(OC1OCC(O)C(O)C1(O)))OC9C(O)C(O)C(OC8CCC7(C)(C(CCC6C7(CCC5(C)(C6(CC4OC3(NCC(C)CC3)C(C)C45))))C8))OC9(CO))C(O)C(O)C%10(O) REJLGAUYTKNVJM-UHFFFAOYNA-N HMDB=HMDB0034103,KNApSAcK=C00002268,ChEBI=CHEBI:9630,FooDB=FDB012367,LipidMAPS=LMST01150015,UNPD=UNPD108208;UNPD153982;UNPD157318;UNPD169656;UNPD184364;UNPD190905;UNPD204875 1078.53906:56952 1079.54241:32120 1080.54577:11283 87.0072:48 89.02551:17 93.82768:29 101.02445:16 118.91174:16 119.03694:29 125.02734:20 131.03378:22 132.37845:20 143.03009:19 143.03712:28 149.04625:20 161.04604:22 175.07359:20 179.05714:16 188.59656:20 225.07957:26 255.49086:18 275.07782:34 298.53061:33 305.10352:16 355.23358:17 360.14566:32 381.7876:16 418.36661:25 420.7363:17 432.76132:21 433.95633:22 436.77713:22 437.78827:17 445.26859:20 455.10861:17 477.98126:17 493.52988:38 517.42725:25 519.25836:20 520.64069:19 524.03949:19 542.35315:19 576.3905:468 577.39557:171 578.16003:22 578.3891:89 578.42804:37 580.67957:16 581.94708:33 585.9035:18 586.38934:27 589.34479:19 597.21295:16 611.16357:18 615.9903:16 639.29797:18 644.70624:17 647.93494:16 654.40088:19 655.91425:33 662.08966:16 671.45172:16 672.3526:20 672.40723:210 672.43073:51 673.27893:16 673.40027:41 673.42224:78 674.83185:16 684.37445:17 684.40814:18 684.42804:19 685.40906:16 686.44019:23 688.79181:17 718.38495:21 721.19458:16 734.56848:24 734.92932:26 738.43658:215 738.47113:74 739.40656:16 739.44183:92 739.46857:38 739.78528:16 740.42419:74 740.47083:26 741.44659:16 743.63464:16 752.39081:25 802.72046:22 863.60095:21 870.48456:993 871.4339:17 871.48035:236 871.50549:144 871.54578:20 872.48346:83 872.51355:57 873.45782:24 877.39734:24 880.16302:16 883.48022:18 900.39972:17 900.49762:642 901.44519:22 901.505:325 902.48926:53 902.52881:49 903.49457:16 903.51904:17 904.52252:17 908.52515:16 967.40753:20 972.28186:26 999.50873:28 1031.49219:16 1031.60461:20 1032.39453:20 1032.53809:9958 1032.62878:113 1032.94019:16 1033.43445:20 1033.45728:44 1033.53967:5399 1034.54272:1651 1034.63928:16 1035.02136:18 1035.49011:44 1035.53149:189 1035.58081:59 1036.52686:45 1036.57043:17 1036.61694:16 1037.56042:21 1078.54224:11446 1078.61743:84 1078.66382:33 576.3905; C33H54NO7; OCC7OC(OC6CCC5(C)(C(CCC4C5(CCC3(C)(C4(CC2OC1(NCC(C)CC1)C(C)C23))))C6))C(O)C(O)C7(O) Spirostane + 2O, -2H, O-Hex, O-Hex-dHex-dHex_2293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1095 349 0 0 0 0 0 ST_LeafStem_Neg-1351 ST_LeafStem_Neg 1095 3.04 1107.5253 4.49 [M+FA-H]- Abutiloside L The structure was used by considering unique masses, identified by positive Annotated 3 Steroidal saponins-spirostane Steroidal saponins 51 C51H82O23 OCC%10OC(OCC9(OC7(OC6CC5C8C(O)C=C4CC(OC3OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C)))(CC9))(C))C(O)C(O)C%10(O) PKVDIPUFXQPYFG-UHFFFAOYNA-N KNApSAcK=C00036025,UNPD=UNPD162685;UNPD68368 1107.52527:1095 1108.52862:614 1109.53198:224 615.69836:38 665.76038:18 722.41669:22 729.79352:18 751.42059:22 759.76385:25 879.39832:18 898.4751:19 899.42664:20 1043.45959:18 1044.51367:18 1051.80469:18 1061.50134:303 1062.46265:19 1062.49658:63 1062.5271:105 1063.55115:84 1064.54285:44 1107.51611:57 (Pos MSMS)429.2999; C27H41O4 (aglycone-H2O); CC1C2C(CC3C4C(O)C=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1 Furostane base -2H + O-Hex, O-Hex-dHex-dHex_2285 0 0 516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8232 0 0 0 0 0 0 ST_LeafStem_Neg-1338 ST_LeafStem_Neg 8232 3.92 1093.5428 5.04 [M+FA-H]- Protodioscin Top hit was used as the consideration of unique masses, identified by positive Annotated 3 Steroidal saponins-furostane Steroidal saponins 51 C51H84O22 OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CC=C4CC(OC3OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O) LVTJOONKWUXEFR-UHFFFAOYNA-N HMDB=HMDB0034062,KNApSAcK=C00003585;C00003596,ChEBI=CHEBI:8588;CHEBI:9718,FooDB=FDB012311;FDB012730,UNPD=UNPD135143;UNPD136249;UNPD161864;UNPD162033;UNPD52384;UNPD61769;UNPD65015;UNPD69593 1093.54285:8232 1094.5462:6921 1095.54956:2306 97.03053:28 114.02782:20 159.72574:18 193.0583:20 265.09302:19 270.3078:21 501.20621:24 505.31201:24 558.46503:18 565.68512:20 575.34552:19 681.66614:21 755.41638:21 758.42065:43 868.9198:20 883.48877:21 885.50391:18 901.46149:37 901.48932:54 901.5097:20 902.4408:36 902.49908:38 903.47827:42 1045.48401:23 1045.52356:46 1046.48193:60 1047.53967:2724 1048.54431:1464 1049.4425:19 1049.53723:359 1050.5354:48 1050.56641:129 1070.5625:26 1071.026:19 1072.55127:20 1093.53516:464 1093.5719:156 1093.61316:22 (Pos MSMS)415.32067; C27H43O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone) 146.0504; C6H10O4; OC1COC(C)C(O)C1(O) Furostane base + O-Hex, O-Hex-Hex-Hex_2309 0 0 0 0 0 0 0 0 0 0 0 2342 0 2734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-862 LE_Ripe_Neg 2734 3.44 1127.5479 4.91 [M+FA-H]- Tomatoside A Top hit was used as the representative structure by the consideration of the unique masses. At least 4 Hex losses were monitored, identified by positive Annotated 3 Steroidal saponins-furostane Steroidal saponins 51 C51H86O24 OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CCC4CC(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)C3(O))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O) OFEAYOYKIQKFSK-UHFFFAOYNA-N HMDB=HMDB0034083,FooDB=FDB012342,UNPD=UNPD118072;UNPD40658;UNPD4874;UNPD5315 1127.54785:2342 1128.5512:1654 1129.55456:145 323.69025:16 548.45258:16 683.06219:16 701.90668:16 757.43964:17 917.48816:17 919.49927:21 920.46851:16 920.49902:20 923.98169:18 924.39246:18 1081.54431:1624 1081.65942:20 1082.53735:504 1082.57117:239 1083.5542:298 1083.604:35 1084.53479:41 1084.56091:130 1085.60413:17 1127.53748:16 (Pos MSMS)417.33632; C27H45O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone) 162.04504; C6H10O5; OCC1OCC(O)C(O)C1(O) Furostane base + O-Hex, O-Hex-Hex-Hex_2278 0 0 0 0 0 0 0 0 0 0 0 40370 0 48337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-1148 LE_Ripe_Neg 48337 4.68 1081.5402 4.92 [M-H]- Tomatoside A Top hit was used as the representative structure by the consideration of the unique masses. At least 4 Hex losses were monitored, identified by positive Annotated 3 Steroidal saponins-furostane Steroidal saponins 51 C51H86O24 OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CCC4CC(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)C3(O))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O) OFEAYOYKIQKFSK-UHFFFAOYNA-N HMDB=HMDB0034083,FooDB=FDB012342,UNPD=UNPD118072;UNPD40658;UNPD4874;UNPD5315 1081.54016:48337 1082.54351:34138 1083.54687:12329 52.78359:16 101.01799:22 126.98791:22 131.0359:16 142.01979:37 143.02866:35 173.60048:16 194.02156:16 219.61482:16 334.81406:33 341.09912:16 379.70023:27 382.2565:18 422.43527:20 431.04279:21 483.15253:18 484.05469:19 498.92676:17 527.93317:16 528.6958:16 554.30072:25 571.50586:20 584.06464:19 588.9928:30 589.58258:17 595.39008:36 595.67505:18 628.12805:16 686.71716:16 700.97241:24 731.10431:20 756.22113:16 757.41199:83 757.44501:211 757.48639:33 758.37463:19 758.43896:33 758.47601:16 758.49866:16 759.43384:50 759.70056:24 760.42365:21 762.09088:16 811.38184:16 836.77332:23 853.20679:17 893.12933:16 902.43848:18 902.48645:20 903.47583:21 919.48798:897 920.49304:402 920.55151:36 921.46173:16 921.50745:119 922.53156:17 924.03113:20 924.49255:17 924.93488:29 926.19916:20 926.53638:17 926.78571:17 944.89539:25 968.74182:20 974.92053:17 980.12292:25 988.53143:18 1032.89893:16 1079.60425:17 1080.5199:21 1080.56787:47 1080.64148:16 1081.43103:18 1081.53845:11278 1081.62622:144 (Pos MSMS)417.33632; C27H45O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone) Solasodine base + 2H, 2O, 1Acetyl, O-Hex-Hex-Hex-Pen_2314 0 0 0 0 0 0 0 0 0 0 0 2293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-882 LE_FruitGreen_Neg 2293 3.36 1152.5427 4.29 [M+FA-H]- UNPD204874 Annotation was performed in positive Annotated 3 Steroidal saponins-cyclohemiketal Steroidal saponins 52 C52H85NO24 O=C(OC1C(C)CNC2C(C)C9C(OC12(O))CC8C%10CCC7CC(OC6OC(CO)C(OC5OC(CO)C(O)C(OC3OCC(O)C(O)C3(O))C5(OC4OC(CO)C(O)C(O)C4(O)))C(O)C6(O))CCC7(C)C%10(CCC89(C)))C PLWATUDVSHFEQM-UHFFFAOYNA-N UNPD=UNPD204874 1152.54272:2293 1153.54607:1314 1154.54943:232 143.03214:16 275.09091:19 282.57126:16 305.99814:16 523.89307:16 529.64252:20 611.15503:25 650.38666:17 691.6427:16 746.39722:20 794.42157:17 944.48547:25 945.49744:75 946.49249:51 953.33289:17 974.46759:18 974.50409:63 975.52478:29 1076.76599:31 1106.49353:140 1106.54272:483 1107.4635:20 1107.51318:141 1107.55688:172 1108.4939:16 1108.56079:41 1108.60291:19 1109.54419:34 1110.56104:17 1113.68347:16 1152.52136:118 1152.57776:170 (Pos MS1) 432.34722; C27H46NO3 (aglycone-C2H2O2); CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1OC(C)=O (aglycone) Furostane base -2H + O-Hex, O-Hex-dHex-dHex-dHex_2323 0 0 7404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-1020 AC_Root_Neg 7404 3.87 1193.5923 5.09 [M-H]- UNPD66979 The structure was used by considering unique masses, identified by positive Annotated 3 Steroidal saponins-furostane Steroidal saponins 57 C57H94O26 OCC%10OC(OCC(C)CCC8(O)(OC7CC6C9CC=C5CC(OC4OC(COC3OC(C)C(O)C(O)C3(OC2OC(C)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O))))C(O)C(O)C4(O))CCC5(C)C9(CCC6(C)C7C8(C))))C(O)C(O)C%10(O) DNMXAIQCSPIIAD-UHFFFAOYNA-N UNPD=UNPD66979 1193.59229:7404 1194.59564:13040 1195.599:4455 101.57997:17 509.74411:24 707.97308:18 718.70709:18 731.25201:18 1068.85999:17 1161.16077:16 1193.49915:23 1193.59119:1263 1193.75281:24 (Pos MSMS)415.32067; C27H43O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone) Furostane base -2H + O-Hex, O-Hex-dHex-dHex-dHex_2334 0 0 2198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-1028 AC_Root_Neg 2198 3.34 1239.598 5.09 [M+FA-H]- UNPD66979 [M+FA-H]- of 2323 Annotated 3 Steroidal saponins-furostane Steroidal saponins 57 C57H94O26 OCC%10OC(OCC(C)CCC8(O)(OC7CC6C9CC=C5CC(OC4OC(COC3OC(C)C(O)C(O)C3(OC2OC(C)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O))))C(O)C(O)C4(O))CCC5(C)C9(CCC6(C)C7C8(C))))C(O)C(O)C%10(O) DNMXAIQCSPIIAD-UHFFFAOYNA-N UNPD=UNPD66979 1239.59802:2198 1240.60137:4144 1241.60473:1519 543.05878:17 631.7627:16 784.15094:20 791.55859:29 1048.54456:17 1193.59192:1234 1194.56689:142 1194.60425:480 1195.60352:357 1195.67114:16 1196.59717:41 1197.51404:16 1197.59717:57 1197.63733:33 1199.64136:17 1239.78137:19 (Pos MSMS)415.32067; C27H43O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone) Solasodine base + 2H, 1Acetyl, O-Hex, O-Hex-Hex-Hex-Pen_2341 0 0 0 0 0 0 0 0 0 0 0 0 0 3924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-1188 LE_Ripe_Neg 3924 3.59 1268.5884 3.96 [M-H]- Lycoperoside G/F [M-H]- of 2346Literature structure was used Annotated 3 Steroidal saponins-solasodine acetoxy Steroidal saponins 58 C58H95NO29 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(COC2OC(CO)C(O)C(O)C2O)CC1OC(C)=O JNSUDLCASPZEHI-UHFFFAOYNA-N NA 1268.58838:3924 1269.59173:4043 1270.59509:1133 99.35132:16 610.18842:16 681.52173:16 733.75311:17 753.43616:23 812.43439:37 867.47211:16 870.38263:17 975.50299:18 1106.51514:18 1106.55688:38 1107.52136:20 1136.52136:53 1136.57104:78 1136.62158:16 1137.58838:16 1138.58167:34 1264.37329:16 1268.59045:951 (Pos MS1) 432.34722; C27H46NO3 (aglycone-C2H2O2); CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(CO)C[NH2+]1 (aglycone-C2H2O2) Solasodine base + 2H, 1Acetyl, O-Hex, O-Hex-Hex-Hex-Pen_2346 0 0 0 0 0 0 0 0 0 0 0 0 0 14644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-1199 LE_Ripe_Neg 14644 4.17 1314.5944 3.96 [M+FA-H]- Lycoperoside G/F Literature structure was used. Annotated 3 Steroidal saponins-solasodine acetoxy Steroidal saponins 58 C58H95NO29 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(COC2OC(CO)C(O)C(O)C2O)CC1OC(C)=O JNSUDLCASPZEHI-UHFFFAOYNA-N NA 1314.59436:14644 1315.59771:13580 1316.60107:5363 114.03833:25 125.02177:22 179.06007:19 181.04716:16 271.68777:16 284.09586:35 312.09579:20 372.36081:43 456.12741:16 509.4144:17 533.59723:16 539.04779:28 558.2301:43 644.65857:18 648.78033:17 721.12195:18 731.33032:17 732.06177:16 770.43713:46 776.90601:24 777.04987:31 812.44061:44 812.45758:16 813.47247:23 816.97156:16 859.97131:17 866.46521:23 908.4527:53 948.04285:16 974.4715:37 974.50977:38 975.5105:28 1016.77802:27 1105.46472:20 1106.49805:36 1106.54236:169 1106.5918:33 1107.51001:18 1107.5531:42 1108.51099:16 1108.55176:17 1108.64746:25 1111.36279:16 1136.44177:16 1136.48755:29 1136.54077:135 1136.60266:18 1137.49365:20 1137.53064:70 1137.57544:16 1138.56873:61 1139.57983:16 1196.50598:16 1265.54199:20 1268.5896:4082 1268.67236:57 1269.59888:2660 1269.6781:88 1270.55188:147 1270.59729:878 1270.65723:88 1270.84412:21 1271.08289:17 1271.56726:132 1271.60938:169 1271.6499:64 1272.63184:17 1294.0199:18 1295.04578:16 1295.104:23 1295.42249:17 1296.05676:17 1314.50708:32 1314.59045:1088 (Pos MS1) 432.34722; C27H46NO3 (aglycone-C2H2O2); CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(CO)C[NH2+]1 (aglycone-C2H2O2) Sinapoyl aldehyde_274 0 0 0 0 0 12483 0 0 0 11228 968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Sinapoyl aldehyde GG_LeafStem_Neg 12483 4.1 207.06628 4.72 [M-H]- Sinapoyl aldehyde Standard confirmed Validated 1 Sinapaldehyde Sinapinic acid and derivatives 11 C11H12O4 O=CC=CC=1C=C(OC)C(O)=C(OC)C=1 CDICDSOGTRCHMG-UHFFFAOYSA-N KNApSAcK=C00002775;C00031384,ChEBI=CHEBI:27949,FooDB=FDB001515,PubChem=5280802,PlantCyc=SINAPALDEHYDE,UNPD=UNPD116123;UNPD226814 93.03297:121 105.03437:86 118.99214:21 121.0253:137 122.03439:18 149.02322:234 149.03171:88 177.01756:1232 177.04984:28 178.01804:139 191.03221:21 192.04103:1729 193.04013:94 193.0502:60 194.04189:45 207.03154:20 207.064:465 207.064; C11H11O4; O=CC=CC=1C=C(OC)C(O)=C(OC)C=1 192.04103; C10H8O4; O=CC=CC=1C=C(O)C(O)=C(OC)C=1 177.01756; C9H5O4; O=CC=CC=1C=C(O)C(O)=C(O)C=1 149.02322; C8H7O3; OC1=CC(=CC(OC)=C1(O))C 15.02297; CH3; C 27.9858; CO; C=O Sinapic acid_325 0 0 0 49104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097 0 0 0 0 0 0 Sinapic acid AT_LeafStem_Neg 49104 4.69 223.0612 4.21 [M-H]- Sinapic acid Standard confirmed Validated 2 Sinapinic acid and derivatives Sinapinic acid and derivatives 11 C11H12O5 O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C=1 PCMORTLOPMLEFB-UHFFFAOYSA-N HMDB=HMDB0032616;HMDB0034069;HMDB0127488,KNApSAcK=C00002776;C00034327,ChEBI=CHEBI:15714;CHEBI:30023;CHEBI:76350;CHEBI:77131,DrugBank=DB08587,FooDB=FDB010557;FDB012318;FDB031174,NANPDB=NANPDB_3306,Urine=HMDB0032616,Feces=HMDB0032616,PubChem=54710960;637775,PlantCyc=SINAPATE,UNPD=UNPD142592;UNPD178775;UNPD222558 75.02828:38 93.00417:48 93.02998:38 93.03485:153 94.04113:48 110.10468:28 121.02678:258 121.03611:114 135.04518:96 136.04543:30 136.05193:20 147.04825:23 148.02103:23 149.02441:473 150.02495:26 150.03572:27 163.03757:309 164.04054:257 164.04895:878 165.0168:111 165.02454:33 165.05269:126 179.06082:15 179.07254:142 180.06253:21 180.07204:24 193.00882:121 193.0155:390 193.03078:30 194.01158:25 194.02556:24 208.03699:1185 209.0407:128 210.0359:24 223.05621:350 223.0663:404 223.0663; C11H11O5; O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C=1 208.03699; C10H8O5; O=C(O)C=CC=1C=C(O)C(O)=C(OC)C=1 193.0155; C9H5O5; O=C(O)C=CC=1C=C(O)C(O)=C(O)C=1 164.04895; C9H8O3; O=C(O)C=CC=1C=CC(O)=CC=1 15.0293; CH3; C 43.988; CO2; O=CO Sinapoyl malate_773 0 0 0 9882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327 0 0 0 0 0 0 AT_LeafStem_Neg-470 AT_LeafStem_Neg 9882 3.99 339.0716 4.23 [M-H]- Sinapoyl malate MS/MS confirmed Annotated 2 Sinapinic acid and derivatives Sinapinic acid and derivatives 15 C15H16O9 O=C(OC(C(=O)O)CC(=O)O)C=CC=1C=C(OC)C(O)=C(OC)C=1 DUDGAPSRYCQPBG-UHFFFAOYNA-N PubChem=11953815,UNPD=UNPD107772;UNPD218276 339.07156:9882 340.07491:4519 341.07827:811 71.01343:21 89.03225:18 93.03909:22 114.99672:62 115.00451:112 121.02382:23 121.03167:175 122.02892:40 123.04424:25 133.01276:86 147.04237:39 149.02425:890 150.02481:44 150.03194:39 151.04065:20 163.04266:23 164.04776:727 165.04944:143 165.0582:49 179.06335:18 179.07622:42 180.0713:19 190.06464:24 191.04514:18 193.01688:48 193.0799:23 208.03755:170 209.03688:19 223.06007:3420 224.06522:524 225.04182:20 225.05069:20 225.0643:82 237.11395:22 223.06007; C11H11O5; O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C=1 164.04776; C9H8O3; OC=1C(OC)=CC(=CC=1(OC))C 149.02425; C8H5O3; OC1=CC(=CC(OC)=C1(O))C 116.01153; C4H4O4; O=C(O)CCC(=O)O Sinapoylhexoside (isomer of 955)_953 0 0 0 422 0 0 0 0 0 0 0 458 7409 408 0 0 0 0 0 0 0 948 0 0 2569 0 0 1642 9606 0 1257 ZM_Root_Neg-351 ZM_Root_Neg 9606 3.98 385.1131 3.38 [M-H]- 1-O-Sinapoylglucose-isomer A Top hit was used by considering unique masses. Annotated 3 Sinapinic acid and derivatives Sinapinic acid and derivatives 17 C17H22O10 O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=C(OC)C(O)=C(OC)C=2 XRKBRPFTFKKHEF-UHFFFAOYNA-N HMDB=HMDB0041175,KNApSAcK=C00013592,ChEBI=CHEBI:16546;CHEBI:18428,FooDB=FDB004337;FDB021066;FDB030252,PubChem=5280406,PlantCyc=1-O-SINAPOYL-BETA-D-GLUCOSE,UNPD=UNPD117893;UNPD153379;UNPD213949 385.11313:9606 386.11648:2312 387.11984:508 149.02104:25 164.05019:46 175.00569:33 175.05649:23 178.05743:21 179.0667:22 190.02939:144 190.04385:17 191.02214:27 205.04941:706 206.05421:52 207.0455:21 223.05362:91 223.06721:50 247.05852:97 247.07091:24 265.06784:18 289.06894:28 326.1004:16 385.10739:41 385.12094:73 223.0611; C11H11O5; COC1=CC(C=CC(O)=O)=CC(OC)=C1O 205.04941; C11H9O4; COC1=CC(C=CC=O)=CC(OC)=C1O 162.05225; C6H10O5; OCC1OCC(O)C(O)C1(O) 180.05798; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) Sinapoylhexoside (isomer of 953)_955 0 0 0 0 0 0 0 0 0 0 0 0 2045 0 0 0 439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-551 LE_LeafStem_Neg 2045 3.31 385.1137 3.5 [M-H]- 1-O-Sinapoylglucose Top hit was used by considering unique masses. Annotated 3 Sinapic acid and derivatives Sinapinic acid and derivatives 17 C17H22O10 O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=C(OC)C(O)=C(OC)C=2 XRKBRPFTFKKHEF-ONEGZZNKNA-N HMDB=HMDB0041175,KNApSAcK=C00013592,ChEBI=CHEBI:16546;CHEBI:18428,FooDB=FDB004337;FDB021066;FDB030252,PubChem=5280406,PlantCyc=1-O-SINAPOYL-BETA-D-GLUCOSE,UNPD=UNPD117893;UNPD153379;UNPD213949 385.11371:2045 386.11706:527 387.12042:86 149.0228:25 164.04712:21 175.00188:21 189.01862:20 205.04933:200 216.59349:19 221.07779:23 223.06119:51 223.07137:17 234.04248:20 247.05818:27 265.06717:17 267.07208:20 307.98755:16 313.12039:24 339.09201:35 352.05978:16 385.12564:16 223.0612; C11H11O5 205.0493; C11H9O4 Disinapoyl Hexoside_1619 0 0 0 1946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-887 AT_LeafStem_Neg 1946 3.29 591.1714 4.62 [M-H]- 1,2-di-O-sinapoyl-beta-D-glucose 9th hit was used by considering unique masses. Annotated 3 Sinapinic acid and derivatives Sinapinic acid and derivatives 28 C28H32O14 O=C(OC2OC(CO)C(O)C(O)C2(OC(=O)C=CC1=CC(OC)=C(O)C(OC)=C1))C=CC=3C=C(OC)C(O)=C(OC)C=3 KQDOTXAUJBODDM-UHFFFAOYNA-N ChEBI=CHEBI:27993,PubChem=5280665,PlantCyc=12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE,UNPD=UNPD53584 591.17139:1946 592.17474:1148 593.1781:404 164.04933:44 179.06233:20 190.01648:20 190.02794:40 190.03638:19 205.05234:225 206.06197:20 208.02397:25 223.05133:20 223.06212:37 224.06537:24 273.05154:20 277.06973:21 278.10956:25 289.0632:27 290.06625:24 301.01968:20 331.08362:18 349.09418:19 350.08905:18 350.10532:21 367.08881:21 479.14099:18 483.12073:24 506.50034:26 573.16827:19 573.27527:24 591.14227:35 591.17456:58 223.07; C11H11O5 (Sinapoyl) 205.05234; C11H9O4; O=CC=CC=1C=C(OC)C(O)=C(OC)C=1 Licoagroside B (Not validated)_1123 0 0 0 0 0 0 1025 574 3674 0 2000 0 0 0 3511 11077 998 17809 1053 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-927 MT_Root_Neg 17809 4.25 431.1188 3.19 [M-H]- Licoagroside B Top hit was used by considering unique masses and taxonomy, identified by positive Annotated 3 Saccharolipids Saccharolipids 18 C18H24O12 O=C(O)CC(O)(C)CC(=O)OCC2OC(OC=1C(=O)C=COC=1C)C(O)C(O)C2(O) WCVUIHQUPRXYKT-UHFFFAOYNA-N HMDB=HMDB0036523,KNApSAcK=C00019031,FooDB=FDB015423,UNPD=UNPD178989 431.11877:17809 432.12212:4271 433.12548:511 59.01159:22 86.49413:27 97.02753:47 97.034:19 99.04341:396 100.0488:18 113.02399:19 123.0413:18 125.02442:732 126.02612:19 143.03363:126 159.02635:28 161.03944:39 161.04726:70 162.04947:22 203.06094:50 217.12114:20 242.31561:21 315.07898:20 329.07916:20 329.09164:20 369.13339:18 431.11731:290 125.0244; C6H5O3 99.9434; C5H7O2 S4:16(P3:14/F1:2)_1826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1212 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-365 NT_LeafStem_Neg 1212 3.08 667.2825 8.06 [M+FA-H]- S4:16(P3:14/F1:2) Structure was generated manually Annotated 3 Saccharolipids Saccharolipids 28 C28H46O15 CCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCC)C1OC(=O)CCCC TVWKJMQVETZQNH-UHFFFAOYNA-N NA 667.28247:4846 668.28582:1519 669.28918:385 83.01726:22 101.05809:27 147.06932:21 207.04936:41 305.09457:18 454.17099:16 467.17111:17 551.25281:18 666.4469:17 666.48395:16 667.28564:242 667.34088:16 667.46796:16 84.0575; C5H8O S4:17(P3:15/F1:2)_1857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9258 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-381 NT_LeafStem_Neg 9258 3.97 681.2971 8.57 [M+FA-H]- S4:17(P3:15/F1:2) Structure was generated manually Annotated 3 Saccharolipids Saccharolipids 29 C29H48O15 CCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCCC)C1OC(=O)CCCC AKPIJPQIDBGCGR-UHFFFAOYNA-N NA 681.29706:9258 682.30041:3244 683.30377:542 71.01262:16 115.07406:21 135.02904:16 161.04121:46 207.04274:55 255.09438:16 365.1077:17 379.18289:16 453.16318:24 467.18387:33 477.20432:18 514.45276:22 537.20911:16 551.23431:44 551.24506:18 635.29626:16 636.31384:19 637.29602:22 681.30011:428 84.0575; C5H8O 84.0575; C5H8O S4:18(P3:16/F1:2)_1888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13404 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-397 NT_LeafStem_Neg 13404 4.13 695.3124 9.01 [M+FA-H]- S4:18(P3:16/F1:2) Structure was generated manually Annotated 3 Saccharolipids Saccharolipids 30 C30H50O15 CCCCCC(=O)OC1C(OC2(CO)OC(CO)C(OC(C)=O)C2O)OC(CO)C(OC(=O)CCCC)C1OC(=O)CCCC UPRCEYHEHWELCG-UHFFFAOYNA-N NA 695.31238:13404 696.31573:4306 697.31909:826 101.05923:20 115.07251:20 143.0294:18 161.09016:16 162.04866:16 167.03026:16 203.052:18 207.04637:34 383.11371:17 421.15286:17 453.1618:32 453.17935:21 467.18344:17 481.17148:23 481.20209:46 551.20459:32 551.2439:20 565.25488:56 576.50494:18 649.32758:26 650.29962:17 695.31659:676 84.0575; C5H8O 84.0575; C5H8O 98.07316; C6H10O S4:19(P3:17/F1:2)_1911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11206 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-423 NT_LeafStem_Neg 11206 4.05 709.3264 9.49 [M+FA-H]- S4:19(P3:17/F1:2) Structure was generated manually Annotated 3 Saccharolipids Saccharolipids 31 C31H52O15 CCCCCC(=O)OC1C(OC2(CO)OC(CO)C(OC(C)=O)C2O)OC(CO)C(OC(=O)CCCC)C1OC(=O)CCCCC NNYRMMBHXZJRGM-UHFFFAOYNA-N NA 709.32642:11206 710.32977:3560 711.33313:952 65.40382:36 71.01428:23 89.0202:18 115.0723:17 143.03113:20 153.0627:17 157.08745:21 161.03415:32 161.04605:23 207.04518:22 207.0564:19 263.12009:21 277.13113:21 323.10437:34 329.35611:18 383.134:42 384.10623:20 390.1499:17 467.17386:19 467.20624:18 481.17099:16 481.1947:39 482.19601:16 501.27744:17 547.27643:18 565.22638:28 565.25555:27 566.2771:25 664.31146:18 699.30933:24 709.32593:720 98.07316; C6H10O 84.0575; C5H8O 98.07316; C6H10O S4:20(P3:18/F1:2)_1945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5560 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-437 NT_LeafStem_Neg 5560 3.75 723.3464 9.98 [M+FA-H]- S4:20(P3:18/F1:2) Structure was generated manually Annotated 3 Saccharolipids Saccharolipids 32 C32H54O15 CCCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCCCC)C1OC(=O)CCCCC ULBIMFHIPUGBOI-UHFFFAOYNA-N UNPD=UNPD99592 723.34644:5560 724.34979:1873 725.35315:502 115.07227:19 305.08896:16 366.08966:20 383.11935:33 481.18866:16 579.2746:69 581.27142:17 677.3667:16 723.34485:278 98.07316; C6H10O 98.07316; C6H10O 98.07316; C6H10O Chlorogenoquinone (Not validated)_819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10040 0 11492 0 0 0 0 0 2972 0 0 3134 NT_LeafStem_Neg-222 OP_Root_Neg 11492 4.06 351.071 3.12 [M-H]- Chlorogenoquinone Top hit was used by considering unique masses, identified by positive Annotated 3 Quinic acids and derivatives Quinic acid and derivatives 16 C16H16O9 O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(=O)C(=O)C=2 ITENTBHADJNDDH-UHFFFAOYNA-N HMDB=HMDB0029383,FooDB=FDB000460,NANPDB=NANPDB_5285 351.07101:10040 352.07436:2240 353.07772:15957 71.01307:36 85.03352:17 91.07932:18 93.03397:114 93.04124:18 107.04603:20 109.02985:34 110.03:37 111.04915:16 118.03535:20 122.03214:20 127.04259:41 133.02733:244 134.02562:16 134.03268:30 135.0407:26 135.04622:31 136.05029:20 149.97379:17 150.0338:16 161.02217:22 161.02914:18 171.0276:18 173.04466:16 173.05533:16 174.18033:18 175.07751:22 177.01971:197 178.01901:36 178.04094:20 179.03894:44 183.35522:25 191.05548:2171 191.07655:17 192.05768:108 192.06761:43 193.04956:17 193.06116:19 194.05615:28 195.04419:16 215.05623:86 216.05318:16 307.07706:17 307.08807:25 351.07336:318 191.05484; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 160.0179; C9H4O3; O=C=C=CC1=CC(=O)C(=O)C=C1 Coumaroyl quinic acid (isomer of 758, 760)_759 0 0 0 0 0 0 0 0 0 0 0 0 687 353 0 0 0 0 0 5502 0 2641 0 0 1620 0 0 860 0 0 0 NT_LeafStem_Neg-208 NT_LeafStem_Neg 5502 3.74 337.092 3.54 [M-H]- 3-O-p-Coumaroylquinic acid Top hit was used by considering unique masses. Annotated 3 Quinic acids and derivatives Quinic acid and derivatives 16 C16H18O8 O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC2=CC=C(O)C=C2 BMRSEYFENKXDIS-UHFFFAOYNA-N HMDB=HMDB0029681,KNApSAcK=C00029511,ChEBI=CHEBI:15937;CHEBI:57575;CHEBI:75499;CHEBI:75500,FooDB=FDB000236;FDB000240;FDB000866;FDB004557,NANPDB=NANPDB_4813;NANPDB_4814;NANPDB_5282,PubChem=40466964;6441280,PlantCyc=4-COUMAROYLQUINATE,UNPD=UNPD101888;UNPD124451;UNPD132975;UNPD13533;UNPD148739;UNPD149488;UNPD199316;UNPD199456;UNPD199457;UNPD207552;UNPD22006;UNPD38744;UNPD42448;UNPD80026;UNPD209819;UNPD214036;UNPD222003;UNPD224132;UNPD226239;UNPD228796 337.09201:5502 338.09536:992 339.09872:181 92.03197:18 93.03265:82 111.04657:18 137.0042:19 137.02582:16 156.03706:17 163.03665:59 168.89349:16 173.03749:19 173.04713:84 191.05515:559 192.05511:33 192.06938:16 337.08594:44 337.1015:54 191.0552; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 146.0308; C9H6O2; O=CC=CC1=CC=C(O)C=C1 Coumaroyl quinic acid (isomer of 758, 759)_760 0 0 0 0 0 0 0 0 0 0 0 0 438 0 0 0 0 0 0 1447 0 0 0 0 724 0 0 0 0 0 0 NT_LeafStem_Neg-209 NT_LeafStem_Neg 1447 3.16 337.0922 3.85 [M-H]- 4-p-Coumaroylquinic acid Second hit was used by considering unique masses. Annotated 3 Quinic acids and derivatives Quinic acid and derivatives 16 C16H18O8 O=C(OC1C(O)CC(O)(C(=O)O)CC1(O))C=CC2=CC=C(O)C=C2 XWRHBGVVCOSNKO-UHFFFAOYNA-N KNApSAcK=C00002730;C00032657,ChEBI=CHEBI:1945,FooDB=FDB000237;FDB001849,UNPD=UNPD142023;UNPD189137;UNPD228335 337.09219:1447 338.09554:316 163.04832:19 191.05621:117 191.0562; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 146.03599; C9H6O2; O=CC=CC1=CC=C(O)C=C1 Caffeoyl quinic acid (isomer of 832, 833, 834)_831 0 0 0 0 0 0 0 0 0 0 0 0 16855 0 0 0 0 0 0 1964 0 1188 0 0 38074 0 355 43446 0 0 627 ZM_Leaf_Neg-269 ZM_Leaf_Neg 43446 4.64 353.0868 2.72 [M-H]- Chlorogenic acid-isomer B MS/MS confirmed. Isomer of 231 Annotated 2 Quinic acids and derivatives Quinic acid and derivatives 16 C16H18O9 O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(O)C=2 CWVRJTMFETXNAD-UHFFFAOYNA-N HMDB=HMDB0003164;HMDB0029278;HMDB0032849;HMDB0040690,KNApSAcK=C00002724;C00030807;C00039428;C00049091,ChEBI=CHEBI:16112;CHEBI:16384;CHEBI:57644;CHEBI:57754;CHEBI:75489;CHEBI:95271,FooDB=FDB000275;FDB002562;FDB002582;FDB004038;FDB006821;FDB010826;FDB011810;FDB020490;FDB021038;FDB021749;FDB031207,NANPDB=NANPDB_280;NANPDB_2696;NANPDB_2697;NANPDB_4370;NANPDB_4501;NANPDB_5279;NANPDB_5280;NANPDB_5318;NANPDB_5447;NANPDB_5449;NANPDB_5466;NANPDB_5467,Urine=HMDB0003164,Serum=HMDB0003164,PubChem=25244622;1794427;1794426,PlantCyc=CAFFEOYLQUINATE,UNPD=UNPD105351;UNPD106185;UNPD107088;UNPD109307;UNPD11387;UNPD118510;UNPD127950;UNPD129293;UNPD135177;UNPD163715;UNPD182361;UNPD187115;UNPD19126;UNPD207559;UNPD207560;UNPD207630;UNPD24385;UNPD33682;UNPD35448;UNPD76313;UNPD85158;UNPD98798;UNPD209933;UNPD209950;UNPD211484;UNPD211502;UNPD222004;UNPD224133;UNPD224611;UNPD226240;UNPD230482 353.08682:43446 354.09017:11259 355.09353:1763 59.01031:17 77.03449:18 81.03473:16 85.02928:111 93.03381:47 93.03857:23 99.04203:17 107.0493:34 109.62608:24 111.04374:57 127.03646:44 131.55843:16 133.02657:118 133.03638:34 133.09927:16 134.02579:25 134.036:127 134.04744:20 134.77055:17 135.04462:1412 136.04765:136 137.02252:16 150.03326:24 161.02621:167 163.03175:16 173.04463:59 175.04648:38 177.02145:109 178.01552:48 178.02415:32 179.03337:2147 180.03545:197 180.04132:76 182.26363:16 191.05566:3700 191.27718:16 191.65567:24 192.05106:68 192.05887:195 193.06076:36 212.57744:16 232.63354:17 306.94073:17 352.08554:16 353.08765:1455 191.05566; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 179.03337; C9H7O4; O=C(O)C=CC=1C=CC(O)=C(O)C=1 135.04462; C8H7O2; OC=1C=CC(C=C)=CC=1(O) 162.03199; C9H6O3; O=CC=CC=1C=CC(O)=C(O)C=1 Caffeoyl quinic acid (isomer of 831, 833, 834)_833 0 0 0 0 387 0 0 0 0 0 0 37598 35993 16184 0 0 0 0 0 11652 382 64626 0 0 67229 605 11254 12429 0 0 6604 ST_LeafStem_Neg-283 ST_LeafStem_Neg 67229 4.83 353.0862 3.14 [M-H]- Chlorogenic acid MS/MS confirmed Annotated 2 Quinic acids and derivatives Quinic acid and derivatives 16 C16H18O9 O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(O)C=2 CWVRJTMFETXNAD-UHFFFAOYNA-N HMDB=HMDB0003164;HMDB0029278;HMDB0032849;HMDB0040690,KNApSAcK=C00002724;C00030807;C00039428;C00049091,ChEBI=CHEBI:16112;CHEBI:16384;CHEBI:57644;CHEBI:57754;CHEBI:75489;CHEBI:95271,FooDB=FDB000275;FDB002562;FDB002582;FDB004038;FDB006821;FDB010826;FDB011810;FDB020490;FDB021038;FDB021749;FDB031207,NANPDB=NANPDB_280;NANPDB_2696;NANPDB_2697;NANPDB_4370;NANPDB_4501;NANPDB_5279;NANPDB_5280;NANPDB_5318;NANPDB_5447;NANPDB_5449;NANPDB_5466;NANPDB_5467,Urine=HMDB0003164,Serum=HMDB0003164,PubChem=25244622;1794427;1794426,PlantCyc=CAFFEOYLQUINATE,UNPD=UNPD105351;UNPD106185;UNPD107088;UNPD109307;UNPD11387;UNPD118510;UNPD127950;UNPD129293;UNPD135177;UNPD163715;UNPD182361;UNPD187115;UNPD19126;UNPD207559;UNPD207560;UNPD207630;UNPD24385;UNPD33682;UNPD35448;UNPD76313;UNPD85158;UNPD98798;UNPD209933;UNPD209950;UNPD211484;UNPD211502;UNPD222004;UNPD224133;UNPD224611;UNPD226240;UNPD230482 353.08624:67229 354.08959:13497 355.09295:1882 77.03882:18 85.02613:109 85.03051:34 87.01004:18 93.03453:21 94.03906:27 106.0377:18 107.04952:23 109.02855:61 111.04558:18 112.59417:23 127.03986:142 128.04207:22 129.47221:18 133.02428:21 133.03609:27 135.0444:60 136.04146:20 136.0507:64 137.05579:18 138.96643:21 141.02232:19 147.04573:18 153.01984:20 161.02034:23 161.02745:20 162.02852:21 171.03081:24 173.04991:85 177.02013:48 178.0291:18 179.03429:22 179.0437:43 180.03282:20 190.03645:21 190.88503:29 191.0549:9022 192.06024:684 193.05264:78 193.94751:19 195.04941:18 215.05429:19 248.65999:18 289.07861:18 351.0593:18 352.07788:38 353.08817:1043 353.11438:25 191.0549; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 162.03327; C9H6O3; O=CC=CC=1C=CC(O)=C(O)C=1 Caffeoyl quinic acid (isomer of 831, 832, 834)_834 0 0 0 0 0 0 0 0 0 0 0 1853 0 0 0 0 0 0 0 0 0 0 0 0 12845 0 385 0 0 0 0 LE_FruitGreen_Neg-291 ST_LeafStem_Neg 12845 4.11 353.0877 3.44 [M-H]- Chlorogenic acid-isomer A MS/MS confirmed, isomer of chlorogenic acid Annotated 2 Quinic acids and derivatives Quinic acid and derivatives 16 C16H18O9 O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(O)C=2 CWVRJTMFETXNAD-UHFFFAOYNA-N HMDB=HMDB0003164;HMDB0029278;HMDB0032849;HMDB0040690,KNApSAcK=C00002724;C00030807;C00039428;C00049091,ChEBI=CHEBI:16112;CHEBI:16384;CHEBI:57644;CHEBI:57754;CHEBI:75489;CHEBI:95271,FooDB=FDB000275;FDB002562;FDB002582;FDB004038;FDB006821;FDB010826;FDB011810;FDB020490;FDB021038;FDB021749;FDB031207,NANPDB=NANPDB_280;NANPDB_2696;NANPDB_2697;NANPDB_4370;NANPDB_4501;NANPDB_5279;NANPDB_5280;NANPDB_5318;NANPDB_5447;NANPDB_5449;NANPDB_5466;NANPDB_5467,Urine=HMDB0003164,Serum=HMDB0003164,PubChem=25244622;1794427;1794426,PlantCyc=CAFFEOYLQUINATE,UNPD=UNPD105351;UNPD106185;UNPD107088;UNPD109307;UNPD11387;UNPD118510;UNPD127950;UNPD129293;UNPD135177;UNPD163715;UNPD182361;UNPD187115;UNPD19126;UNPD207559;UNPD207560;UNPD207630;UNPD24385;UNPD33682;UNPD35448;UNPD76313;UNPD85158;UNPD98798;UNPD209933;UNPD209950;UNPD211484;UNPD211502;UNPD222004;UNPD224133;UNPD224611;UNPD226240;UNPD230482 353.08774:1853 354.09109:382 355.09445:354 85.02446:23 127.03828:16 133.02945:22 160.01559:16 178.02773:16 191.05534:427 192.05226:17 195.0645:22 191.0553; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 162.0324; C9H6O3; O=CC=CC=1C=CC(O)=C(O)C=1 Caffeoyl quinic acid (isomer of 831, 832, 833)_832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1037 0 0 0 0 0 0 0 0 0 OP_Root_Neg-451 OP_Root_Neg 1037 3.02 353.0871 4.6 [M-H]- Cryptochlorogenic acid MS/MS confirmed Annotated 2 Quinic acids and derivatives Quinic acid and derivatives 16 C16H18O9 O=C(OC1C(O)CC(O)(C(=O)O)CC1(O))C=CC=2C=CC(O)=C(O)C=2 GYFFKZTYYAFCTR-UHFFFAOYNA-N HMDB=HMDB0030653,KNApSAcK=C00029540,ChEBI=CHEBI:75491,FooDB=FDB002561,NANPDB=NANPDB_5281;NANPDB_5448;NANPDB_5468,UNPD=UNPD164733;UNPD169920;UNPD31253;UNPD49725;UNPD210275;UNPD217795;UNPD219879;UNPD226360 353.0871:1037 354.09045:191 355.09381:16 135.04509:21 173.04387:74 173.052:15 177.01964:17 191.04739:16 191.05492:45 353.07352:17 353.08572; C16H17O9; O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC2=CC=C(O)C(O)=C2 191.0549; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 173.0439; C7H9O5; O=C(O)C1(O)(CC(O)CC(O)C1) 135.0451; C8H7O2; OC=1C=CC(C=C)=CC=1(O) 162.0322; C9H6O3; O=CC=CC=1C=CC(O)=C(O)C=1 Feruloyl quinic acid (isomer of 887, 888)_886 0 0 0 0 0 0 0 0 0 0 0 0 1351 0 0 0 0 0 0 0 0 0 1643 0 1163 0 0 48737 1074 0 2299 ZM_Leaf_Neg-296 ZM_Leaf_Neg 48737 4.69 367.1034 3.26 [M-H]- 3-O-Caffeoyl-4-O-methylquinic acid Top hit was used by considering unique masses. Annotated 3 Quinic acids and derivatives Quinic acid and derivatives 17 C17H20O9 O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(OC)C=2 RAGZUCNPTLULOL-UHFFFAOYNA-N HMDB=HMDB0039960,KNApSAcK=C00035939,ChEBI=CHEBI:86388,FooDB=FDB000247;FDB000249;FDB019623,NANPDB=NANPDB_4373;NANPDB_5284;NANPDB_5319,UNPD=UNPD173560;UNPD182470;UNPD188103;UNPD190634;UNPD218348;UNPD226250 367.10339:48737 368.10674:9612 369.1101:1773 83.04971:16 89.02652:18 117.03344:187 119.0471:17 124.57676:43 127.03982:16 134.03624:1410 135.03563:114 135.04651:79 137.01799:16 149.02536:20 149.05794:169 149.06918:16 153.96568:16 155.02646:25 155.03778:33 165.30766:21 173.04446:174 175.03091:17 178.02986:16 189.00508:36 191.05437:182 193.0509:4484 194.05334:420 195.05287:16 195.05968:25 222.0163:16 243.61235:31 367.10419:1134 193.0509; C10H9O4; O=C(O)C=CC=1C=CC(O)=C(OC)C=1 191.05437; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 134.03624; C8H6O2; OC=1C=CC(=CC=1(OC))C 176.0533; C10H8O3; O=CCCC=1C=CC(OC)=C(O)C=1 Feruloyl quinic acid (isomer of 886, 888)_887 0 0 0 0 0 0 0 0 0 0 0 724 4295 0 0 0 0 0 0 0 0 7791 0 0 11234 0 342 3734 0 0 1115 OP_Root_Neg-487 ST_LeafStem_Neg 11234 4.05 367.102 3.74 [M-H]- 4-O-feruloyl-D-quinic acid MS/MS confirmed Annotated 2 Quinic acids and derivatives Quinic acid and derivatives 17 C17H20O9 O=C(OC1C(O)CC(O)(C(=O)O)CC1(O))C=CC=2C=CC(O)=C(OC)C=2 VTMFDSJJVNQXLT-UHFFFAOYNA-N ChEBI=CHEBI:18013;CHEBI:60078,FooDB=FDB000248;FDB031065,PlantCyc=CPD-416,UNPD=UNPD32065;UNPD74305;UNPD209846 367.10199:7791 368.10534:2726 369.1087:558 67.0201:17 93.03225:109 109.03281:18 109.36409:16 134.03342:20 149.02217:17 149.06207:16 173.03755:77 173.04407:161 174.04288:16 190.95995:17 191.05379:1222 192.05537:34 192.06415:35 193.04747:68 193.05779:32 191.0538; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 173.04407; C7H9O5; O=C(O)C1(O)(CC(O)CC(O)C1) 93.03225; C6H5O; OC=1C=CC=CC=1 176.0482; C10H8O3; O=CCCC=1C=CC(OC)=C(O)C=1 Feruloyl quinic acid (isomer of 886, 887)_888 0 0 0 0 0 0 0 0 0 0 0 0 1053 0 0 0 0 0 0 0 0 0 0 0 934 0 0 0 0 0 0 LE_LeafStem_Neg-474 LE_LeafStem_Neg 1053 3.02 367.1051 3.98 [M-H]- 3-O-Caffeoyl-4-O-methylquinic acid Top hit was used by considering unique masses. Annotated 3 Quinic acids and derivatives Quinic acid and derivatives 17 C17H20O9 O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(OC)C=2 RAGZUCNPTLULOL-UHFFFAOYNA-N HMDB=HMDB0039960,KNApSAcK=C00035939,ChEBI=CHEBI:86388,FooDB=FDB000247;FDB000249;FDB019623,NANPDB=NANPDB_4373;NANPDB_5284;NANPDB_5319,UNPD=UNPD173560;UNPD182470;UNPD188103;UNPD190634;UNPD218348;UNPD226250 367.1051:1053 368.10845:295 369.11181:71 113.02506:20 149.02267:16 173.04016:19 191.05254:37 191.06145:130 192.06181:26 193.05128:18 194.05586:29 367.09824:35 191.0814; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 176.0457; C10H8O3; O=CCCC=1C=CC(OC)=C(O)C=1 Dicaffeoyl quinic acid_1433 0 0 0 0 0 0 0 0 0 0 0 0 0 514 0 0 0 0 0 469 0 0 0 0 506 0 0 0 0 0 0 NT_LeafStem_Neg-319 LE_Ripe_Neg 514 2.71 515.1191 4.4 [M-H]- Dicaffeoylquinic acid MS/MS confirmed Annotated 2 Quinic acids and derivatives Quinic acid and derivatives 25 C25H24O12 O=C(OC2CC(O)(C(=O)O)CC(OC(=O)C=CC1=CC=C(O)C(O)=C1)C2(O))C=CC3=CC=C(O)C(O)=C3 KRZBCHWVBQOTNZ-UHFFFAOYNA-N HMDB=HMDB0029280;HMDB0030706,KNApSAcK=C00029481;C00033559,ChEBI=CHEBI:65751;CHEBI:521393,FooDB=FDB000279;FDB002628,NANPDB=NANPDB_5292;NANPDB_5470;NANPDB_5656,Serum=HMDB0030706,UNPD=UNPD101522;UNPD104407;UNPD138107;UNPD198647;UNPD42918;UNPD209614;UNPD210137;UNPD211809;UNPD219881;UNPD222006;UNPD229367 515.11908:2601 516.12243:977 517.12579:207 133.01283:16 133.02858:53 135.04765:32 173.04279:56 178.033:17 179.03577:124 191.04848:17 191.05727:61 192.05212:18 215.0549:16 353.08691:297 353.12021:16 355.09366:16 514.09967:39 515.11078:69 353.08572; C16H17O9; O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC2=CC=C(O)C(O)=C2 191.0573; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 179.0358; C9H7O4; O=C(O)C=CC=1C=CC(O)=C(O)C=1 162.02387; C9H6O3; O=CC=CC=1C=CC(O)=C(O)C=1 162.0296; C9H6O3; O=CC=CC=1C=CC(O)=C(O)C=1 Dicaffeoyl quinic acid_1435 0 0 0 0 0 0 0 0 0 0 0 0 0 5767 0 0 0 0 0 0 0 38559 0 0 4209 0 0 0 0 0 0 OP_Root_Neg-1152 OP_Root_Neg 38559 4.59 515.1172 4.61 [M-H]- 1,3-Dicaffeoylquinic acid Standard confirmed Annotated 1 Quinic acids and derivatives Quinic acid and derivatives 25 C25H24O12 O=C(OC2CC(OC(=O)C=CC1=CC=C(O)C(O)=C1)(C(=O)O)CC(O)C2(O))C=CC3=CC=C(O)C(O)=C3 YDDUMTOHNYZQPO-UHFFFAOYNA-N HMDB=HMDB0029279;HMDB0030093,KNApSAcK=C00002733;C00044046,ChEBI=CHEBI:520;CHEBI:86332,FooDB=FDB000278;FDB001514,NANPDB=NANPDB_5283;NANPDB_5293;NANPDB_5325;NANPDB_5451;NANPDB_5455;NANPDB_5655;NANPDB_6198,STOFF=STOFF_1667,UNPD=UNPD118290;UNPD136229;UNPD167729;UNPD199609;UNPD207565;UNPD39410;UNPD94640;UNPD211699;UNPD220095;UNPD224670;UNPD230485 515.11768:38559 516.12103:15092 517.12439:3213 93.03493:83 110.48289:17 111.03884:20 111.04552:16 134.02594:16 134.0432:18 135.04581:228 137.01392:32 137.0247:20 137.03468:33 144.91649:29 155.03326:143 156.03493:29 158.03104:16 161.02342:39 173.04306:2072 173.57295:16 174.03735:42 174.04807:165 174.05592:53 175.04805:20 177.01418:17 178.02139:16 179.03363:1226 180.03503:69 181.16312:20 191.05484:634 192.05666:16 192.06331:56 193.06519:21 198.89919:18 203.03371:81 204.04475:17 211.16351:25 213.09032:17 255.06503:59 257.05783:16 294.94879:19 300.05994:50 317.04099:20 317.06454:16 318.06439:23 334.03809:20 335.07602:17 336.07434:16 351.0553:17 351.07941:23 352.07767:39 353.05328:21 353.08542:2040 354.09149:350 355.08105:54 355.10474:16 420.1337:22 514.07959:18 514.09442:16 514.13641:17 515.07025:17 515.11548:2905 353.08572; C16H17O9; O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC2=CC=C(O)C(O)=C2 173.04306; C7H9O5; O=C(O)C1(O)(CCC(O)C(O)C1) 179.03363; C9H7O4; O=C(O)C=CC1=CC=C(O)C(O)=C1 191.05484; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 162.03006; C9H6O3; O=CCCC=1C=CC(O)=C(O)C=1 180.04236; C9H8O4; O=C(O)C=CC=1C=CC(O)=C(O)C=1 Tricaffeoyl quinic acid_1846 0 0 0 0 0 0 0 0 0 0 0 0 0 1586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-968 LE_Ripe_Neg 1586 3.2 677.1525 5.29 [M-H]- 1,3,5-Tri-O-caffeoylquinic acid Top hit was used by considering unique masses. Annotated 3 Quinic acids and derivatives Quinic acid and derivatives 34 C34H30O15 O=C(OC3CC(O)(C(=O)O)CC(OC(=O)C=CC1=CC=C(O)C(O)=C1)C3(OC(=O)C=CC=2C=CC(O)=C(O)C=2))C=CC=4C=CC(O)=C(O)C=4 OAFXTKGAKYAFSI-UHFFFAOYNA-N KNApSAcK=C00044045,UNPD=UNPD13571;UNPD192492;UNPD222250 677.15253:1586 678.15588:570 679.15924:105 123.04288:32 335.07266:20 336.08774:18 353.08572:124 353.10306:17 515.09662:21 515.11743:35 515.13708:45 516.13019:26 677.15302:178 353.08572; C16H17O9; O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC2=CC=C(O)C(O)=C2 162.0159; C9H6O3; O=CCCC=1C=CC(O)=C(O)C=1 162.0109; C9H6O3; O=CCCC=1C=CC(O)=C(O)C=1 Pterocarpan base + 1O, 1MeO_469 0 0 0 0 0 0 25372 0 0 0 18606 0 0 0 0 0 0 5557 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-345 GG_Root_Neg 25372 4.4 269.0813 5.93 [M-H]- Medicarpin Third hit was used by considering unique mass confirmed by positive Annotated 3 Pterocarpans Pterocarpans 16 C16H14O4 OC=4C=CC1=C(OCC2C=3C=CC(OC)=CC=3(OC12))C=4 NSRJSISNDPOJOP-UHFFFAOYNA-N KNApSAcK=C00002547;C00018987,ChEBI=CHEBI:16114;CHEBI:100;CHEBI:6714,FooDB=FDB000659;FDB012035,LipidMAPS=LMPK12070028,PubChem=336327,PlantCyc=CPD-3402,UNPD=UNPD143003;UNPD62350 269.08133:25372 270.08468:5176 271.08804:424 92.02496:26 94.02673:18 120.0209:247 120.03137:23 121.02151:40 133.0217:21 133.02953:86 133.03613:20 145.02809:25 149.05936:50 153.07448:18 161.02696:20 175.02838:20 175.03801:177 181.06792:21 197.06119:24 208.04366:23 209.06497:25 237.05476:116 238.04834:20 238.07265:18 239.06258:20 253.0419:20 253.04903:41 269.08051:1502 175.038; C10H7O3 120.0209; C7H4O2 32.02575; CH4O; OC 94.0425; C6H6O; OC=1C=CC=CC=1 Dihydrostilbene base + 4O, 2Prenyl_943 0 0 0 0 0 62671 3199 0 0 32873 2133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-953 GG_LeafStem_Neg 62671 4.8 381.2057 7.85 [M-H]- Gancaonin R The structure was suggested by considering unique masses and taxonomy Annotated 3 Prenylated stilbenes Prenylated stilbenes 24 C24H30O4 OC=1C=CC(=CC=1(O))CCC=2C(=C(O)C=C(O)C=2CC=C(C)C)CC=C(C)C QFAPONVNJTUMHF-UHFFFAOYSA-N HMDB=HMDB0037588,KNApSAcK=C00015247,FooDB=FDB016692,UNPD=UNPD82588 381.20566:62671 382.20901:25835 383.21237:3140 68.99582:18 70.00794:20 107.07932:20 109.06413:19 118.42906:18 121.02899:18 122.03703:38 125.09812:43 133.06206:23 135.04192:141 147.04477:60 147.05188:21 148.04898:23 148.05615:67 148.53098:24 149.10135:18 149.12816:20 150.09814:26 154.98952:18 157.91122:20 159.04744:40 160.0386:26 161.05765:179 173.06015:41 175.07739:47 176.08717:22 183.42146:24 186.10191:21 187.06812:19 191.10588:334 192.10638:38 193.08865:19 193.11784:18 201.08789:19 201.09462:18 202.09427:40 202.10323:20 203.10358:39 203.11482:19 203.1265:22 204.11034:52 204.12177:20 215.10448:18 215.13681:24 216.11287:57 216.18935:21 217.11548:20 217.12894:39 217.13751:29 217.16068:57 218.16064:19 218.17268:20 219.16031:21 230.13091:18 241.15662:20 242.16028:18 244.14124:48 244.15422:40 259.16895:6179 259.54434:20 260.11182:25 260.17426:1090 260.24005:18 261.16531:32 261.17401:105 261.19019:20 262.17783:39 294.12128:18 309.10825:20 310.13446:18 311.1243:20 380.19571:21 381.20605:3785 199.1059; C12H15O2 259.169; C17H23O2 122.0371; C7H6O2; OC=1C=CC(=CC=1(O))C 68.06307; C5H8; C(=C(C)C)C Dihydrostilbene base + 4O, 2Prenyl_944 0 0 0 0 0 0 3133 0 0 230251 13445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-855 GU_LeafStem_Neg 230251 5.36 381.2057 8.6 [M-H]- Gancaonin R Annotation was performed in positive Annotated 3 Prenylated stilbenes Prenylated stilbenes 24 C24H30O4 OC=1C=CC(=CC=1(O))CCC=2C(=C(O)C=C(O)C=2CC=C(C)C)CC=C(C)C QFAPONVNJTUMHF-UHFFFAOYSA-N HMDB=HMDB0037588,KNApSAcK=C00015247,FooDB=FDB016692,UNPD=UNPD82588 381.20566:13445 382.20901:4031 383.21237:620 122.02811:18 123.04025:69 123.05137:20 135.04193:19 149.06129:18 149.09583:94 173.09131:18 174.09373:18 189.08891:76 191.10619:1052 192.10912:110 193.10818:39 216.34727:25 242.09738:20 259.17044:18 320.08945:18 380.20248:19 381.20547:546 199.1062; C12H15O2 Licodione base + 3O, 2Prenyl_777 0 0 0 0 0 0 25477 0 0 0 10776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-675 GG_Root_Neg 25477 4.41 339.1223 7.53 [M-H]- Prenylated licodione (?UNPD36310) The structure was suggested by considering unique masses. Annotated 3 Prenylated licodiones Prenylated licodiones 20 C20H20O5 O=C(C=C(O)C1=CC=C(O)C=C1)C=2C=C(C(O)=CC=2(O))CC=C(C)C IXMVCKVQOAGJGJ-UHFFFAOYSA-N UNPD=UNPD36310 339.12234:25477 340.12569:8879 341.12905:983 93.0331:114 93.03755:30 107.04557:19 108.01878:23 117.03288:271 132.01196:18 132.01965:22 133.02986:20 133.10753:18 137.02084:18 145.01784:18 145.02817:79 145.03304:45 146.03549:109 147.03836:20 157.09384:39 158.03162:23 159.0416:42 159.08185:21 160.08058:20 161.01804:146 161.02641:253 162.02605:86 163.02283:20 164.03966:18 175.11057:25 177.09111:326 178.09764:49 189.01003:20 189.02386:18 199.07248:18 201.01576:29 201.08336:142 201.08937:293 201.09801:198 202.09886:20 203.06857:200 210.73997:19 217.08299:36 219.09698:97 219.11269:18 220.08299:19 221.08025:18 245.0506:18 245.07973:2272 245.12434:21 246.08231:339 246.09598:27 247.08861:19 248.08157:20 310.12033:18 339.12137:612 245.0797; C14H13O4; O=C(C=CO)C=1C=C(C(O)=CC=1(O))CC=C(C)C 201.0894; C13H13O2; OC(=C)C=1C=CC(O)=C(C=1)CC=C(C)C 177.0911; C11H13O2; OC1=CC=C(C(O)=C1)CC=C(C)C Licodione base + 3O, 2Prenyl_776 0 0 0 0 0 0 17333 0 0 0 5972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-674 GG_Root_Neg 17333 4.24 339.1223 8.74 [M-H]- Prenylated licodione (?UNPD36310) Top hit was used by considering unique masses and taxonomy Annotated 3 Prenylated licodiones Prenylated licodiones 20 C20H20O5 O=C(C=C(O)C1=CC=C(O)C=C1)C=2C=C(C(O)=CC=2(O))CC=C(C)C IXMVCKVQOAGJGJ-UHFFFAOYSA-N UNPD=UNPD36310 339.12228:17333 340.12563:5510 341.12899:1059 93.03341:39 94.03375:22 94.0397:18 117.03613:136 118.03345:19 120.05315:18 133.10306:18 137.02589:18 145.0226:20 146.04048:19 159.08603:20 161.02309:246 162.02507:70 174.06808:21 177.09085:234 177.10719:18 178.09451:88 178.10716:19 189.01387:41 190.02716:23 199.07286:18 201.09361:262 202.02498:22 202.08322:21 203.0659:19 203.09056:20 219.10416:43 245.07956:1000 245.27324:28 246.07581:20 246.08876:101 309.11246:22 339.12201:548 245.0796; C14H13O4; O=C(C=CO)C=1C=C(C(O)=CC=1(O))CC=C(C)C 201.0936; C13H13O2; OC(=C)C=1C=CC(O)=C(C=1)CC=C(C)C 177.0908; C11H13O2; OC1=CC=C(C(O)=C1)CC=C(C)C Licodione base + 3O, 2Prenyl_775 0 0 0 0 0 0 2210 0 0 0 1712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-672 GG_Root_Neg 2210 3.34 339.1208 9.71 [M-H]- Prenylated licodione (?UNPD36310) Top hit was used by considering unique masses and taxonomy Annotated 3 Prenylated licodiones Prenylated licodiones 20 C20H20O5 O=C(C=C(O)C1=CC=C(O)C=C1)C=2C=C(C(O)=CC=2(O))CC=C(C)C IXMVCKVQOAGJGJ-UHFFFAOYSA-N UNPD=UNPD36310 339.12082:2210 340.12417:424 341.12753:97 107.05492:18 117.03797:18 134.03528:20 161.01877:27 161.02589:24 177.0963:18 179.05664:26 190.02148:20 201.08925:32 245.07953:122 339.13678:21 339.20651:26 245.0795; C14H13O4; O=C(C=CO)C=1C=C(C(O)=CC=1(O))CC=C(C)C 201.0892; C13H13O2; OC(=C)C=1C=CC(O)=C(C=1)CC=C(C)C 177.0963; C11H13O2; OC1=CC=C(C(O)=C1)CC=C(C)C 94.04245; C6H6O; OC=1C=CC=CC=1 Isoflavone base + 2O + 1MeO + 1Prenyl_822 0 0 0 0 0 0 2925 0 0 0 1776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-721 GG_Root_Neg 2925 3.47 351.1218 8.02 [M-H]- Gancaonin A annotation was performed in positive Annotated 3 Prenylated isoflavones-Isoflavone+2O+1MeO+1Prenyl Prenylated isoflavones 21 C21H20O5 O=C1C(=COC=2C=C(O)C(=C(O)C1=2)CC=C(C)C)C3=CC=C(OC)C=C3 JQNSUDIGIIGIOL-UHFFFAOYSA-N HMDB=HMDB0038481,KNApSAcK=C00009887,FooDB=FDB017845,LipidMAPS=LMPK12050225,UNPD=UNPD60551 351.12183:2925 352.12518:950 353.12854:358 57.86712:19 108.01427:21 177.02011:23 184.04918:19 184.87833:21 201.0947:23 221.06615:19 231.08183:21 233.06891:28 237.05698:107 243.06053:18 267.03259:22 281.04913:21 293.02982:24 293.05591:20 336.10098:91 336.11066:26 351.12457:318 351.13431:95 237.057; C15H9O3 Isoflavone base + 3O, 1Prenyl_766 0 0 0 0 0 0 7404 0 0 0 8252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-634 GU_Root_Neg 8252 3.92 337.1078 6.8 [M-H]- Wighteone 4th hit was used by considering unique masses and database taxonomy, 56 loss was confirmed in positive Annotated 3 Prenylated isoflavones-Isoflavone+3O Prenylated isoflavones 20 C20H18O5 O=C1C(=COC=2C=C(O)C(=C(O)C1=2)CC=C(C)C)C3=CC=C(O)C=C3 KIMDVVKVNNSHGZ-UHFFFAOYSA-N KNApSAcK=C00002586,ChEBI=CHEBI:10038,NANPDB=NANPDB_2871,LipidMAPS=LMPK12050188,PubChem=25245294,PlantCyc=CPD-6644,UNPD=UNPD53611 337.10782:8252 338.11117:2314 339.11453:641 115.85669:21 133.02505:58 133.03128:77 134.03386:20 148.02257:22 157.06744:37 159.07785:25 177.09396:25 219.06781:25 220.05908:19 249.05524:20 249.10123:21 266.05618:22 281.03735:24 282.05289:22 282.15616:20 307.09818:18 309.1264:20 312.13052:22 316.53131:35 322.08746:20 337.10864:840 337.14978:30 281.03735; C16H9O5; O=C1C(=COC=2C=C(O)C(=C(O)C1=2)C)C3=CC=C(O)C=C3 219.06781: C12H11O4; O=CC1=C(O)C=C(O)C(=C1(O))CC=C(C)C 133.03128; C8H5O2; OC=CC1=CC=C(O)C=C1 Isoflavanone base + 3O, 2Prenyl_1035 0 0 0 0 0 20930 1563 0 0 2144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1226 GG_LeafStem_Neg 20930 4.32 407.1846 9.45 [M-H]- Bolusanthol C Annotated in positive Annotated 3 Prenylated isoflavanones-Isoflavanone+3O Prenylated isoflavanones 25 C25H28O5 O=C1C3=C(O)C(=C(O)C=C3(OCC1C2=CC=C(O)C(=C2)CC=C(C)C))CC=C(C)C CEBSROOTTDEPKN-UHFFFAOYNA-N KNApSAcK=C00019297,UNPD=UNPD57557 407.1846:2144 408.18795:539 409.19131:105 107.08002:18 136.00951:18 171.10744:19 172.10594:19 187.10742:43 187.11821:19 188.11462:19 219.05753:20 219.07253:71 246.07858:24 340.12427:18 391.17249:19 407.1835:221 (Pos)56.06119; C4H8; C=C(C)C Flavone base + 4O, 1Prenyl_835 0 0 0 0 0 5560 2250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-726 GG_LeafStem_Neg 5560 3.75 353.1014 6.29 [M-H]- Licoisoflavone A Structure was confirmed in positive Annotated 3 Prenylated flavones-Flavone+4O+1Prenyl Prenylated flavones 20 C20H18O6 O=C1C(=COC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(=C3(O))CC=C(C)C KCUZCRLRQVRBBV-UHFFFAOYSA-N HMDB=HMDB0034125,KNApSAcK=C00002542,ChEBI=CHEBI:28620,FooDB=FDB012398,LipidMAPS=LMPK12050286,PubChem=25245381,PlantCyc=CPD-6643,UNPD=UNPD118254 353.10138:2250 354.10473:472 355.10809:186 107.01144:18 159.08212:22 173.08977:20 233.08592:24 242.05197:20 266.11154:24 284.03757:20 352.09775:18 353.10126:247 284.0376; C15H9O6; OC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O 69.063; C5H9 Flavanone base + 2O, 1Prenyl_684 0 0 0 0 0 0 2495 0 0 0 1303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-581 GG_Root_Neg 2495 3.4 323.1275 7.58 [M-H]- (S)-5,7-Dihydroxy-6-prenylflavanone annotation was performed in positive Annotated 3 Prenylated flavanones-Flavanone+2O+1Prenyl Prenylated flavones 20 C20H20O4 O=C2C=3C(O)=C(C(O)=CC=3(OC(C1=CC=CC=C1)C2))CC=C(C)C UOWOIGNEFLTNAW-UHFFFAOYNA-N HMDB=HMDB0037445,KNApSAcK=C00008171,FooDB=FDB016503,LipidMAPS=LMPK12140166,UNPD=UNPD96345 323.1275:2495 324.13085:397 325.13421:182 89.22123:20 91.01158:30 109.02679:20 132.05441:43 132.05817:96 135.00763:96 136.00479:18 136.01495:19 147.05203:21 187.11288:83 203.09741:32 323.13058:228 187.1129; C12H11O2; CC1=C(O)C2=C(OC(C)(C)C=C2)C=C1 Flavone base + 3O + 1MeO + 1Prenyl_889 0 0 0 0 0 2384 0 0 0 2384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-938 GG_LeafStem_Neg 2384 3.38 367.116 8.55 [M-H]- Glycycoumarin 56 loss was found in positive. There is a report in this plant Annotated 3 Prenylated flavones-Flavone+3O+1MeO+1Prenyl Prenylated flavones 21 C21H20O6 O=C1OC=3C=C(O)C(=C(OC)C=3(C=C1C=2C=CC(O)=CC=2(O)))CC=C(C)C NZYSZZDSYIBYLC-UHFFFAOYSA-N HMDB=HMDB0038225,KNApSAcK=C00010040,ChEBI=CHEBI:69087,FooDB=FDB017468,LipidMAPS=LMPK12160018,UNPD=UNPD175636 367.11603:2384 368.11938:645 369.12274:219 107.43714:20 133.03998:18 181.06169:20 224.04549:19 237.04427:19 267.02701:25 292.88226:28 296.03464:20 297.03799:56 309.04874:25 310.03488:19 352.0899:23 352.10571:21 353.10568:20 367.12015:360 367.14264:20 297.038; C16H9O6; CC1=C(O)C2=C(OC(=O)C(=C2)C2=C(O)C=C(O)C=C2)C=C1O Flavanone base + 3O, 1Prenyl_780 0 0 0 0 0 132193 3856 0 0 7667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-748 GG_LeafStem_Neg 132193 5.12 339.1229 7.66 [M-H]- 8-Prenylnaringenin Top hit was used by considering unique masses. Annotated 3 Prenylated flavanones-Flavanone+3O+1Prenyl Prenylated flavanones 20 C20H20O5 O=C2C=3C(O)=CC(O)=C(C=3(OC(C1=CC=C(O)C=C1)C2))CC=C(C)C LPEPZZAVFJPLNZ-UHFFFAOYNA-N KNApSAcK=C00008245,ChEBI=CHEBI:50207;CHEBI:58812,FooDB=FDB012291,LipidMAPS=LMPK12140279,PubChem=480764,PlantCyc=CPD-9440,UNPD=UNPD180221;UNPD99949 339.12292:7667 340.12627:1990 341.12963:427 91.00047:18 119.04871:59 119.05464:38 133.06418:21 134.06723:18 150.02765:22 150.04459:23 151.08389:18 172.05074:20 176.01141:27 177.01892:20 178.0627:20 183.01202:18 189.06248:19 189.0961:20 191.0667:18 193.08379:27 219.06418:238 228.03853:23 235.03601:20 240.30876:43 245.08969:21 251.07111:22 278.18518:21 338.13989:43 339.12405:572 339.17578:24 219.06418; C12H11O4; O=CC=1C(O)=CC(O)=C(C=1(O))CC=C(C)C 119.04871; C8H7O; OC1=CC=C(C=C1)CC 120.0599; C8H8O; OC1=CC=C(C=C1)CC Flavanone base + 3O, 1Prenyl_778 0 0 0 0 0 53336 2831 0 0 10824 2605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-671 GG_LeafStem_Neg 53336 4.73 339.1226 8.12 [M-H]- (S)-4',5,7-Trihydroxy-3'-prenylflavanone Third hit was used by considering unique masses. Annotated 3 Prenylated flavanones-Flavanone+3O Prenylated flavanones 20 C20H20O5 O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC=C(O)C(=C1)CC=C(C)C)C2) CGKWSLSAYABZTL-UHFFFAOYNA-N HMDB=HMDB0029866,KNApSAcK=C00008451,FooDB=FDB001095,LipidMAPS=LMPK12140288,UNPD=UNPD116351 339.12259:53336 340.12594:14103 341.1293:2206 63.02525:18 64.99835:18 83.01202:20 106.03938:46 107.01151:293 119.04877:30 120.04967:18 132.05765:428 133.05954:52 133.07132:30 151.00281:1516 152.00673:18 161.09747:100 162.10432:34 165.02719:20 167.01901:23 177.01492:29 177.02222:49 178.03024:25 187.11125:1088 188.11055:61 188.11754:62 189.09181:22 207.4449:25 209.09634:20 213.09438:20 219.06258:18 240.83092:19 253.11678:23 296.15219:21 339.12256:3286 187.11125; C13H15O; OC1=CC=C(C=C1CC=C(C)C)CC 151.00281; C7H3O4; O=CC1=C(O)C=C(O)C=C1(O) 152.01131; C7H4O4; O=CC=1C(O)=CC(O)=CC=1(O) Isoflavanone base + 4O, 1Prenyl_855 0 0 0 0 0 37402 0 0 0 17243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-777 GG_LeafStem_Neg 37402 4.57 355.1181 7.05 [M-H]- Kievitone Top hit was used by considering unique masses. Annotated 3 Prenylated flavanones-Flavanone+4O+1Prenyl Prenylated flavanones 20 C20H20O6 O=C1C3=C(O)C=C(O)C(=C3(OCC1C=2C=CC(O)=CC=2(O)))CC=C(C)C MERHMOCEIBOOMA-UHFFFAOYNA-N HMDB=HMDB0034213,KNApSAcK=C00002541,ChEBI=CHEBI:16832;CHEBI:57914,FooDB=FDB012516,LipidMAPS=LMPK12050479,PubChem=25200461,PlantCyc=KIEVITONE-CPD,UNPD=UNPD30053 355.1181:37402 356.12145:8899 357.12481:1192 63.02092:25 65.00041:20 65.00575:18 75.60514:21 107.04607:18 109.06771:18 121.99979:18 122.0055:18 123.07622:20 133.06155:38 133.06981:62 134.03238:20 134.06715:18 135.04405:1194 136.04245:59 136.08118:18 137.02071:18 148.01672:31 149.06319:28 149.99335:50 161.02274:23 164.01187:30 175.07515:81 176.07654:36 177.01485:20 192.06447:18 193.07506:21 193.08296:19 215.10963:22 217.04594:28 219.06403:1950 219.33023:20 220.06717:233 220.07722:49 221.06943:18 232.06856:21 245.08121:20 267.10065:20 338.09912:18 355.11893:1338 355.1723:18 219.06403; C12H11O4; O=CC1=C(O)C=C(O)C(=C1(O))CC=C(C)C 135.04405; C8H7O2; OC=1C=CC(=C(O)C=1)CC 136.0549; C8H8O2; OC=1C=CC(=CC=1(O))CC Flavanone base + 4O, 1Prenyl_854 0 0 0 0 0 13887 0 0 0 61873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-854 GU_LeafStem_Neg 61873 4.79 355.1176 7.76 [M-H]- Sigmoidin B 7th hit was used by considering unique masses and taxonomy, fragments will be generated by retro-diels-alder reaction in C ring Annotated 3 Prenylated flavanones-Flavanone+4O Prenylated flavanones 20 C20H20O6 O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=C(O)C(O)=C(C=1)CC=C(C)C)C2) SFQIGPZCFNTPOD-UHFFFAOYNA-N KNApSAcK=C00008318,ChEBI=CHEBI:66483,LipidMAPS=LMPK12140397,UNPD=UNPD53253 355.11761:61873 356.12096:17853 357.12432:2268 65.00214:26 83.01239:63 91.88582:18 107.01175:243 108.01575:21 110.0397:21 110.6799:20 111.90958:33 125.02509:114 125.09616:21 126.02986:20 148.03487:20 148.05173:844 149.05545:58 151.00258:4003 151.01823:19 152.00208:166 152.01521:23 152.99533:18 153.00516:86 153.1757:18 177.09172:39 189.46198:18 203.10594:2841 204.108:308 204.12352:23 205.11671:25 213.04878:18 225.08801:18 230.0939:18 254.05968:21 265.04773:20 286.04971:20 326.10773:18 334.82755:20 353.09909:21 354.11374:43 355.11584:2499 355.14774:18 203.10594; C13H15O2; OC1=CC(=CC(=C1(O))CC=C(C)C)CC 151.00258; C7H3O4; O=CC1=C(O)C=C(O)C=C1(O) 152.0099; C7H4O4; O=CC=1C(O)=CC(O)=CC=1(O) Flavanone base + 4O, 1Prenyl_852 0 0 0 0 0 8585 0 0 0 2080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-853 GG_LeafStem_Neg 8585 3.93 355.1173 8.04 [M-H]- Kievitone 56 Da loss was found in positive Annotated 3 Prenylated flavanones-Flavanone+4O Prenylated flavanones 20 C20H20O6 O=C1C3=C(O)C=C(O)C(=C3(OCC1C=2C=CC(O)=CC=2(O)))CC=C(C)C MERHMOCEIBOOMA-UHFFFAOYNA-N HMDB=HMDB0034213,KNApSAcK=C00002541,ChEBI=CHEBI:16832;CHEBI:57914,FooDB=FDB012516,LipidMAPS=LMPK12050479,PubChem=25200461,PlantCyc=KIEVITONE-CPD,UNPD=UNPD30053 355.11728:2080 356.12063:298 357.12399:84 135.04694:69 147.08617:18 175.09094:19 193.08749:20 219.06331:21 314.14557:20 337.09744:20 354.09094:18 354.10742:21 355.11743:90 219.0633; C12H11O4; Flavanone base + 2O, 2Prenyl_981 0 0 0 0 0 0 20872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-842 GG_Root_Neg 20872 4.32 391.1896 9.05 [M-H]- (S)-4',7-Dihydroxy-3',8-diprenylflavanone Second hit was used by considering unique masses, 56 loss was found in positive Annotated 3 Prenylated flavanones-Flavanone+2O+2Prenyl Prenylated flavanones 25 C25H28O4 O=C2C=3C=CC(O)=C(C=3(OC(C1=CC=C(O)C(=C1)CC=C(C)C)C2))CC=C(C)C CUFAXDWQDQQKFF-UHFFFAOYNA-N HMDB=HMDB0029531,KNApSAcK=C00008459,FooDB=FDB000672,LipidMAPS=LMPK12140041,UNPD=UNPD133850;UNPD17944 391.18958:20872 392.19293:7334 393.19629:1015 130.04214:24 132.05576:228 133.05925:18 157.05824:19 157.0641:18 159.07327:48 160.07541:27 175.06631:30 185.10719:19 187.11057:1148 187.13208:20 187.76326:18 188.10808:171 188.12386:140 197.25558:21 199.56946:22 202.58966:18 203.06847:734 203.10818:20 204.07619:113 273.32211:21 306.20972:20 328.2767:25 389.15479:19 391.19006:2019 203.06847; C12H11O3; O=CC=1C=CC(O)=C(C=1(O))CC=C(C)C 187.11057; C13H15O; OC1=CC=C(C=C1CC=C(C)C)CC 132.05576; C9H4O; OC1=CC=C(C=C1C)CC 188.120115; C13H16O; CC(C)=CCC1=CC(C=C)=CC=C1O Flavanole base + 2O, 2Prenyl_1039 0 0 0 0 0 0 8756 0 0 0 10293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-916 GU_Root_Neg 10293 4.01 407.1858 10.21 [M-H]- 3-Hydroxyglabrol The structure was used by considering unique masses and taxonomy Annotated 3 Prenylated flavanones-Flavanone+3O+2Prenyl Prenylated flavanones 25 C25H28O5 O=C2C=3C=CC(O)=C(C=3(OC(C1=CC=C(O)C(=C1)CC=C(C)C)C2(O)))CC=C(C)C LAQLCZKPJGMFRM-UHFFFAOYNA-N HMDB=HMDB0029532,KNApSAcK=C00008611,FooDB=FDB000673,UNPD=UNPD193467;UNPD49301 407.18576:10293 408.18911:3011 409.19247:462 134.03952:19 148.05165:74 149.05412:29 159.08199:20 203.07047:233 203.10565:800 204.06674:18 204.08197:21 204.11314:131 405.1669:34 407.17807:260 407.1915:325 203.10565; C13H15O2; OC(=C)C=1C=CC(O)=C(C=1)CC=C(C)C 204.0786; C12H12O3; CC(C)=CCC1=CC(C=O)=C(O)C=C1O Flavanone base + 4O, 2Prenyl_1092 0 0 0 0 0 6193 0 0 0 7352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1300 GU_LeafStem_Neg 7352 3.87 423.1818 9.08 [M-H]- (S)-3',4',5,7-Tetrahydroxy-5',8-diprenylflavanone Top hit was used by considering unique masses. Annotated 3 Prenylated flavanones-Flavanone+4O+2Prenyl Prenylated flavanones 25 C25H28O6 O=C2C3=C(O)C=C(O)C(=C3(OC(C1=CC(O)=C(O)C(=C1)CC=C(C)C)C2))CC=C(C)C HCBKENVWCDLQOA-UHFFFAOYNA-N HMDB=HMDB0038868,KNApSAcK=C00008468,FooDB=FDB018309,LipidMAPS=LMPK12140402,UNPD=UNPD24150 423.18176:7352 424.18511:2287 425.18847:424 65.00394:27 123.04305:18 131.08521:21 133.06436:39 148.05124:42 149.0584:21 175.07994:19 176.00687:20 191.10707:22 203.10822:301 205.08458:23 219.06633:440 220.06924:30 379.18851:36 381.21631:40 423.15817:32 423.18442:631 219.06633; C12H11O4; O=CC1=C(O)C=C(O)C(=C1(O))CC=C(C)C 203.10822; C13H15O2; OC=1C=C(C=C(C=1(O))CC=C(C)C)CC Flavanone base + 4O, 1Prenyl_853 0 0 0 0 0 0 3019 0 0 0 1069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-746 GG_Root_Neg 3019 3.48 355.1176 8.97 [M-H]- Kievitone 56 Da loss was found in positive Annotated 3 Prenylated flavanones-Flavanone+4O+1Prenyl Prenylated flavanones 20 C20H20O6 O=C1C3=C(O)C=C(O)C(=C3(OCC1C=2C=CC(O)=CC=2(O)))CC=C(C)C MERHMOCEIBOOMA-UHFFFAOYNA-N HMDB=HMDB0034213,KNApSAcK=C00002541,ChEBI=CHEBI:16832;CHEBI:57914,FooDB=FDB012516,LipidMAPS=LMPK12050479,PubChem=25200461,PlantCyc=KIEVITONE-CPD,UNPD=UNPD30053 355.11755:3019 356.1209:612 357.12426:129 109.0294:43 146.04062:19 175.11809:20 201.09166:33 220.1073:18 244.07112:18 245.08298:189 246.06731:18 312.67401:20 355.10742:42 355.12454:20 245.083; C14H13O4 Chalcone base + 3O, 1Prenyl_685 0 0 0 0 0 0 12458 0 0 0 6001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-582 GG_Root_Neg 12458 4.1 323.1276 8.57 [M-H]- (E)-2',4,4'-Trihydroxy-3-prenylchalcone 10th hit was used by considering unique masses and taxonomy Annotated 3 Prenylated chalcones Prenylated chalcones 20 C20H20O4 O=C(C=CC=1C=CC(O)=C(C=1)CC=C(C)C)C=2C=CC(O)=CC=2(O) TVUGLERLRIQATC-UHFFFAOYSA-N HMDB=HMDB0032671,KNApSAcK=C00014456,FooDB=FDB010625,LipidMAPS=LMPK12120068,UNPD=UNPD156740;UNPD226597 323.12762:12458 324.13097:2584 325.13433:266 91.02055:20 107.0479:18 132.04967:25 132.05664:24 132.06445:21 133.02448:25 134.03445:18 135.00388:63 135.01126:76 135.04301:68 136.01523:22 145.06537:25 147.0381:18 158.03816:30 172.05174:18 175.09389:21 187.10759:48 187.11533:88 188.11142:18 188.12312:20 201.08969:64 201.09848:27 202.11229:19 214.09328:22 219.10428:20 253.07588:18 281.11108:19 323.12543:749 323.17801:18 187.11533; C13H15O; OC=1C=CC(C=C)=CC=1CC=C(C)C 135.01126; C7H3O3; O=CC=1C=CC(O)=CC=1(O) 136.0101; C7H4O3; O=CC=1C=CC(O)=CC=1(O) Flavanone base + 2O, 1Prenyl_683 0 0 0 0 0 0 12420 0 0 0 14393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-573 GU_Root_Neg 14393 4.16 323.1274 8.93 [M-H]- Isobavachin MS/MS confirmed Annotated 2 Prenylated chalcones Prenylated chalcones 20 C20H20O4 O=C2C=3C=CC(O)=C(C=3(OC(C1=CC=C(O)C=C1)C2))CC=C(C)C KYFBXCHUXFKMGQ-UHFFFAOYNA-N KNApSAcK=C00008197,LipidMAPS=LMPK12140036,UNPD=UNPD16167 323.12744:14393 324.13079:3092 325.13415:502 119.04893:346 119.06066:39 120.05239:22 130.07156:18 136.05238:18 146.03259:23 148.01807:25 156.05685:44 157.06664:24 159.07654:19 188.0498:19 201.05606:39 203.0681:310 203.08128:55 204.06938:38 217.09113:19 226.04837:21 323.12701:990 203.0681; C12H11O3; O=CC=1C=CC(O)=C(C=1(O))CC=C(C)C 119.04893; C8H7O; OC1=CC=C(C=C1)CC 120.05891; C8H8O; OC1=CC=C(C=C1)CC Chalcone base + 2O, 1MeO, 1Prenyl_767 0 0 0 0 0 0 14702 0 0 3072 7801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-662 GG_Root_Neg 14702 4.17 337.143 8.03 [M-H]- Licochalcone C The structure was used by considering unique mass and taxonomy, 56 loss was also confirmed in positive Annotated 3 Prenylated chalcones Prenylated chalcones 21 C21H22O4 O=C(C=CC=1C=CC(O)=C(C=1(OC))CC=C(C)C)C2=CC=C(O)C=C2 WBDNTJSRHDSPSR-UHFFFAOYSA-N KNApSAcK=C00007056,LipidMAPS=LMPK12120423,UNPD=UNPD115764 337.14301:14702 338.14636:4161 79.43561:20 92.02738:18 93.03147:72 94.03617:20 107.04723:21 117.0313:59 120.01338:21 120.01836:46 122.03923:21 135.04285:21 145.02248:20 146.03473:18 147.04665:64 148.05113:20 159.04115:118 161.02756:37 163.02876:18 164.04958:19 172.06316:24 173.02058:67 173.02879:25 175.03354:23 176.11713:28 177.08115:18 185.02309:20 187.07361:43 189.09164:18 200.09074:20 201.09131:98 202.09167:23 203.10333:19 212.09099:24 213.05797:21 219.09859:20 222.87482:18 244.12077:25 245.08095:210 250.04715:20 251.07756:20 261.08719:18 267.06436:78 269.07254:18 279.06778:184 280.03702:62 282.03766:25 305.11258:18 306.10437:27 322.11386:27 335.08997:21 335.10507:19 336.08591:40 337.10327:44 337.1442:1573 279.0678; C17H11O4; COC1=C(\C=C\C(=O)C2=CC=C([O-])C=C2)C=C=C2OC=C12 58.072; C4H10; CC(C)C 92.0632; C7H8; C=1C=CC(=CC=1)C Chalcone base + 3O, 1MeO, 1Prenyl_839 0 0 0 0 0 0 2475 0 0 0 18253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-719 GU_Root_Neg 18253 4.26 353.1389 7.34 [M-H]- Licochalcone D 16hit was used by considering unique masses, 56 loss was fond in positive Annotated 3 Prenylated chalcones Prenylated chalcones 21 C21H22O5 O=C(C=CC=1C=CC(O)=C(O)C=1(OC))C2=CC=C(O)C(=C2)CC=C(C)C RETRVWFVEFCGOK-UHFFFAOYSA-N KNApSAcK=C00007089,LipidMAPS=LMPK12120425,UNPD=UNPD74323 353.13885:18253 354.1422:5109 355.14556:690 105.03242:26 121.03426:28 122.0344:21 125.01661:18 137.01762:23 148.01747:37 150.02991:1053 150.06236:20 151.03372:129 160.0808:20 161.09778:59 176.01126:59 177.01152:23 177.01784:33 177.02646:18 188.0787:21 188.08955:66 191.0354:47 210.06828:20 212.08749:20 212.09505:20 256.3429:20 269.04416:22 295.04935:18 295.06549:18 301.14774:20 321.11624:18 322.10947:20 323.09143:20 338.11273:158 339.11707:50 339.12814:37 340.10959:19 352.15817:18 353.10419:27 353.14102:1273 353.18799:20 150.02991; C8H6O3; OC=1C=CC(=C(OC)C=1(O))C Chalcone base + 3O, 1MeO, 1Prenyl_838 0 0 0 0 0 0 21056 0 0 0 3681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-730 GG_Root_Neg 21056 4.32 353.1387 7.49 [M-H]- Licoagrochalcone C Second hit was used by considering unique masses, 56 loss was found in positive Annotated 3 Prenylated chalcones Prenylated chalcones 21 C21H22O5 O=C(C=CC=1C=CC(O)=C(C=1(OC))CC=C(C)C)C=2C=CC(O)=C(O)C=2 RDYZHQQZLIBKBP-UHFFFAOYSA-N HMDB=HMDB0035428,KNApSAcK=C00014487,FooDB=FDB014108,LipidMAPS=LMPK12120426,UNPD=UNPD95894 353.13867:21056 354.14202:8353 355.14538:1363 108.02077:308 109.02743:37 136.01538:125 147.04788:18 150.03049:25 159.04254:175 159.05653:20 160.01047:23 160.04582:30 160.05518:20 161.01726:23 161.05106:18 163.02934:20 170.15515:19 173.01614:18 174.03067:21 175.0341:35 177.09122:58 185.0238:61 186.0318:24 187.07233:41 193.08339:22 199.04149:20 200.0873:73 201.02385:18 201.09415:20 203.06995:55 203.09692:18 209.06108:20 219.0948:18 225.04633:20 226.01727:18 226.05479:20 229.09204:39 238.06561:20 243.10345:166 246.06848:23 252.07181:20 254.05022:27 266.0629:57 267.05615:41 269.03754:31 269.07657:20 270.06128:27 277.03986:18 277.05069:30 278.09604:27 284.06503:19 295.06143:41 296.06738:52 321.09863:44 321.11099:75 321.77286:18 322.11679:20 322.13187:21 323.12878:58 353.13824:2420 243.10345; C15H15O3; O=CC=CC=1C=CC(O)=C(C=1(OC))CC=C(C)C 159.04254; C10H7O2; OC=1C=CC(C=C)=C(OC)C=1C 108.02077; C6H4O2; OC=1C=CC=CC=1(O) 110.03479; C6H6O2; OC=1C=CC=C(O)C=1 Arylbenzofuran flavonoid base + 3O, 1MeO, 1Prenyl_779 0 0 0 0 0 0 33002 0 0 0 23926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-678 GG_Root_Neg 33002 4.52 339.1228 8.35 [M-H]- Licocoumarone Top hit was used by considering unique masses and taxonomy Annotated 3 Prenylated arylbenzofuran flavonoids Prenylated arylbenzofuran flavonoids 20 C20H20O5 OC=1C=CC(=C(O)C=1)C=2OC=3C=C(O)C(=C(OC)C=3(C=2))CC=C(C)C CNPMAFLUEHEXRE-UHFFFAOYSA-N HMDB=HMDB0038755,KNApSAcK=C00010076,ChEBI=CHEBI:69098,FooDB=FDB018169,LipidMAPS=LMPK12160045,UNPD=UNPD146884 339.1228:33002 340.12615:7615 341.12951:1021 93.03283:19 119.02388:20 134.03462:74 135.0434:1633 136.04688:38 143.04613:20 157.06328:27 159.07777:73 161.02451:20 162.02565:20 201.05386:22 203.07143:966 204.07701:45 204.40691:18 218.57822:18 245.0696:20 270.05298:18 339.12097:1783 203.0714; C12H11O3; O=CC=1C=CC(O)=C(C=1(O))CC=C(C)C 135.0434; C8H7O2; OC1=CC=C(C(O)=C1)CC 136.04954; C8H8O2; OC=1C=CC(=CC=1(OC))C Dihydrobenzoic acid pentose_515 0 0 0 622 617 640 3170 0 0 769 10528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-395 GU_Root_Neg 10528 4.02 285.0602 3.03 [M-H]- Uralenneoside Structure was suggested by considering unique masses Annotated 3 Phenolic glycosides Phenolic glycosides 12 C12H14O8 O=C(OC1OCC(O)C(O)C1(O))C=2C=CC(O)=C(O)C=2 VWQASRWQZBVNEI-UHFFFAOYNA-N HMDB=HMDB0041272,FooDB=FDB021184,UNPD=UNPD32056 285.06015:10528 286.0635:1571 287.06686:482 108.01496:22 109.02791:277 110.03754:35 152.00668:36 153.01939:430 154.01622:20 155.02184:18 285.06052:592 153.0194; C7H5O4 132 loss (Pen) Benzoic acid + 2O, O-Pen_516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1798 0 629 0 0 0 0 0 0 0 0 0 0 0 0 MT_RipePod_Neg-159 MT_RipePod_Neg 1798 3.25 285.0605 3.23 [M-H]- Uralenneoside-isomer B Second hit was used by considering unique masses. Annotated 3 Phenolic glycosides-Pentose conjugate Phenolic glycosides 12 C12H14O8 O=C(OC1OCC(O)C(O)C1(O))C=2C=CC(O)=C(O)C=2 VWQASRWQZBVNEI-UHFFFAOYNA-N HMDB=HMDB0041272,FooDB=FDB021184,UNPD=UNPD32056 285.06052:1798 286.06387:313 287.06723:21 108.02538:25 152.00908:18 153.01755:108 267.04468:20 285.06586:169 153.01755; C7H5O4; O=C(O)C=1C=CC(O)=C(O)C=1 132.04831; C5H8O4; OC1COCC(O)C1(O) 18.02118; H2O; O 44.99217; CHO2; O=CO Gallic acid hexoside_747 0 0 0 0 0 3953 0 554 0 2123 0 0 0 0 0 0 0 467 0 0 0 339 1261 0 0 0 0 2057 0 0 0 GG_LeafStem_Neg-638 GG_LeafStem_Neg 3953 3.6 331.0649 2.32 [M-H]- beta-Glucogallin Top hit was used as the representative structure by the consideration of the unique masses. Annotated 3 Phenolic glycosides Phenolic glycosides 13 C13H16O10 O=C(OC1OC(CO)C(O)C(O)C1(O))C2=CC(O)=C(O)C(O)=C2 GDVRUDXLQBVIKP-UHFFFAOYNA-N HMDB=HMDB0038728,KNApSAcK=C00002652;C00038195,ChEBI=CHEBI:15834,FooDB=FDB000233;FDB018137,NANPDB=NANPDB_2394;NANPDB_3547,PubChem=124021,PlantCyc=1-O-GALLOYL-BETA-D-GLUCOSE,UNPD=UNPD44115;UNPD53506;UNPD6788 331.06488:3953 332.06823:306 333.07159:99 125.02464:119 126.02869:20 169.01053:448 170.01416:22 331.065:21 169.0105; C7H5O5; OC(=O)C1=CC(O)=C(O)C(O)=C1 162.0545; C6H10O5; OCC1OCC(O)C(O)C1O Benzoic acid + 1O, O-Hex_593 0 0 0 0 0 0 504 0 0 0 1364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430 0 0 GU_Root_Neg-469 GU_Root_Neg 1364 3.13 299.0761 2.58 [M-H]- Pseudolaroside A Top hit was used by considering unique masses. Annotated 3 Phenolic glycosides Phenolic glycosides 13 C13H16O8 O=C(O)C2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2 XSSDYIMYZONMBL-UHFFFAOYNA-N KNApSAcK=C00035152,ChEBI=CHEBI:16741;CHEBI:11935,FooDB=FDB021634,PubChem=440186,PlantCyc=CPD-453,UNPD=UNPD129722;UNPD147277;UNPD189869 299.07611:1364 300.07946:188 301.08282:127 89.02477:20 119.02799:22 124.02007:23 136.0183:29 137.02052:40 168.00471:50 179.03731:63 162.05_C6H10O5 (Hex) Benzoic acid + 1O, O-Hex_595 0 0 0 0 0 491 1122 0 0 593 0 0 0 0 2961 556 1875 1423 0 0 0 0 601 0 1927 1211 0 0 356 0 0 MT_Flower_Neg-538 MT_Flower_Neg 2961 3.47 299.0776 3.02 [M-H]- Salicylic acid beta-D-glucoside Top hit was used by considering unique masses. Annotated 3 Phenolic glycosides Phenolic glycosides 13 C13H16O8 O=C(O)C2=CC=CC=C2(OC1OC(CO)C(O)C(O)C1(O)) TZPBMNKOLMSJPF-UHFFFAOYNA-N HMDB=HMDB0041271,ChEBI=CHEBI:87766,FooDB=FDB006279;FDB021183,PubChem=7099939,PlantCyc=CPD-12628,UNPD=UNPD60162 299.07758:2961 300.08093:652 301.08429:119 93.03282:23 137.02289:429 138.03244:46 183.11742:31 162.05_C6H10O5 (Hex) Benzoic acid + 2O, O-Hex_665 0 712 454 0 0 419 2399 3963 414 535 2574 0 740 0 507 1147 955 3763 0 726 505 4180 5442 0 3908 10429 0 3911 902 0 1431 OS_LeafStem_Neg-224 ST_Root_Neg 10429 4.02 315.0709 2.46 [M-H]- gentesic acid 5-O-glucoside Top hit was used by considering unique masses. Annotated 3 Phenolic glycosides Phenolic glycosides 13 C13H16O9 O=C(O)C2=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=C2(O) CBTFERBMQQAROP-UHFFFAOYNA-N NANPDB=NANPDB_306,PubChem=54726827,PlantCyc=CPD-12665,UNPD=UNPD101376;UNPD134960;UNPD91599 315.07086:5442 316.07421:677 317.07757:129 90.99857:23 108.01815:78 108.02454:23 109.0236:16 109.03197:23 152.00774:105 152.01625:46 153.00996:19 153.02258:16 163.03636:18 315.05719:37 315.07428:239 152.00774; C7H4O4; O=C(O)C=1C=C(O)C=CC=1(O) 108.01815; C6H4O2; OC1=CC=C(O)C=C1 163.05803; C6H11O5; OCC1OCC(O)C(O)C1(O) 43.98959; CO2; O=CO Benzoic acid + 2O, O-Hex_666 0 0 0 381 2631 0 0 0 0 0 3032 0 0 0 0 0 0 1196 0 0 0 445 800 0 0 446 0 0 0 0 0 GU_Root_Neg-548 GU_Root_Neg 3032 3.48 315.07 2.57 [M-H]- CPD-12665 Top hit was used by considering unique masses. Isomer of 665 Annotated 3 Phenolic glycosides Phenolic glycosides 13 C13H16O9 O=C(O)C=2C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2(O) CBTFERBMQQAROP-UHFFFAOYNA-N NANPDB=NANPDB_306,PubChem=54726827,PlantCyc=CPD-12665,UNPD=UNPD101376;UNPD134960;UNPD91599 315.07001:3032 316.07336:346 317.07672:136 108.0271:19 109.02573:75 152.00775:62 153.01753:124 315.07538:217 153.01753; C7H5O4; O=C(O)C=1C=C(O)C=CC=1(O) 109.02573; C6H5O2; OC1=CC=C(O)C=C1 162.05785; C6H10O5; OCC1OCC(O)C(O)C1(O) 43.9918; CO2; O=CO Methoxybenzenediol + O-Hex_809 0 0 0 0 0 3715 0 0 0 618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-727 GG_LeafStem_Neg 3715 3.57 347.0979 2.65 [M+FA-H]- Isotachioside Top hit was used by considering unique masses. Annotated 3 Phenolic glycosides-guaiacol Phenolic glycosides 13 C13H18O8 OC2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=C2 LWEHRPZXRYZMDC-UHFFFAOYNA-N KNApSAcK=C00019030,ChEBI=CHEBI:68337,UNPD=UNPD158531;UNPD76694 347.09787:3715 348.10122:629 349.10458:57 124.01337:61 139.03889:436 139.04878:54 140.0387:41 140.04634:19 161.04692:20 162.05101:18 163.04857:18 301.08981:145 302.0928:24 139.03952; C7H7O3; OC=1C=C(O)C=C(OC)C=1 208.059; C7H12O7; Hex+HCOOH 162.05; C6H10O5; Hex Benzoic acid + 1O, 1MeO, O-Hex_733 0 0 0 626 546 510 0 0 1002 416 756 0 717 0 3432 632 1750 337 502 699 0 366 0 0 588 2811 0 0 0 0 0 MT_Flower_Neg-699 MT_Flower_Neg 3432 3.54 329.0884 2.4 [M-H]- 1-O-vanilloyl-beta-D-glucose The structure was suggested by considering unique masses Annotated 3 Phenolic glycosides-hydrolyzable tannins Phenolic glycosides 14 C14H18O9 O=C(OC1OC(CO)C(O)C(O)C1(O))C2=CC=C(O)C(OC)=C2 YROOZUQRTLHXIO-UHFFFAOYNA-N ChEBI=CHEBI:71512,FooDB=FDB004689,PubChem=14132344,PlantCyc=CPD-15006,UNPD=UNPD174669 329.08838:3432 330.09173:464 331.09509:124 91.00134:22 108.01929:25 125.02565:18 152.01057:65 153.01549:19 167.03548:566 168.03824:20 179.03288:21 167.0355; C8H7O4; COC1=CC(=CC=C1O)C(O)=O 179.0329; C6H11O6; Hex 162.05; C6H10O5; Hex Phenylacetic acid + 2O, O-Hex_732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4414 0 1684 ZM_Root_Neg-252 ZM_Root_Neg 4414 3.64 329.0883 2.78 [M-H]- Phaseoloidin Second hit was used by considering unique masses. Annotated 3 Phenolic glycosides Phenolic glycosides 14 C14H18O9 O=C(O)CC2=CC(O)=CC=C2(OC1OC(CO)C(O)C(O)C1(O)) MVFYXXNAFZRZAM-UHFFFAOYNA-N KNApSAcK=C00042849,UNPD=UNPD108615;UNPD159610 329.08829:4414 330.09164:728 331.095:127 59.0132:25 71.01636:16 73.02063:17 101.02148:47 101.02509:16 108.02077:20 123.0418:36 165.06203:16 167.03484:50 168.04068:21 181.04536:17 181.05382:30 181.06055:26 209.04538:53 269.05865:17 269.07166:50 322.80814:25 329.08954:337 167.03484; C8H7O4; O=C(O)CC1=CC(O)=CC=C1(O) 60.01788; C2H4O2; O=C(O)C 162.0547; C6H10O5; OCC1OCC(O)C(O)C1(O) Benzoic acid + 1O, 2MeO, O-Hex_868 0 0 0 393 0 0 0 0 1045 0 792 0 1308 0 0 0 2067 0 0 0 325 436 0 1168 0 741 0 0 548 0 477 MT_RipePod_Neg-280 MT_RipePod_Neg 2067 3.32 359.0977 2.56 [M-H]- Syringic acid beta-glucopyranosyl ester Second hit was used by considering unique masses. Annotated 3 Phenolic glycosides Phenolic glycosides 15 C15H20O10 O=C(OC1OC(CO)C(O)C(O)C1(O))C=2C=C(OC)C(O)=C(OC)C=2 CIYLTHWUJCCASO-UHFFFAOYNA-N KNApSAcK=C00037875,UNPD=UNPD2817 359.09766:2067 360.10101:507 361.10437:90 101.01976:23 123.00824:28 138.02806:23 149.05882:18 151.03972:18 153.0509:48 153.05769:49 166.99371:19 182.01382:59 197.0439:239 198.04893:19 198.05745:29 350.81219:25 162.05_C6H10O5 (Hex) Coniferyl aldehyde + O-Hex_956 0 0 0 0 1118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 736 0 0 0 0 0 0 0 0 AT_Root_Neg-437 AT_Root_Neg 1118 3.05 385.1198 3.32 [M+FA-H]- (E)-3-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]acrolein Second hit was used by considering unique masses. Annotated 3 Phenolic glycosides-coniferyl aldehyde Phenolic glycosides 16 C16H20O8 O=CC=CC=2C=CC(OC1OC(CO)C(O)C(O)C1(O))=C(OC)C=2 PJFKUPRDDXTASO-UHFFFAOYNA-N PubChem=25245998;15699109,PlantCyc=CPD-81,UNPD=UNPD121596;UNPD172651;UNPD210864 385.11978:1118 386.12313:577 387.12649:118 162.0312:109 177.05251:59 177.06017:100 178.05721:86 282.09647:22 341.09683:20 177.0602; C10H9O3; COC1=C(O)C=CC(C=CC=O)=C1 208.0596; C7H12O7; Hex+HCOOH 15.00; CH3; C Coniferyl alcohol + O-Hex_963 543 0 3369 1175 9631 0 0 0 0 0 0 0 646 0 0 0 0 0 0 0 0 0 0 0 0 369 0 0 0 0 0 AT_Root_Neg-439 AT_Root_Neg 9631 3.98 387.1291 2.88 [M+FA-H]- Coniferin Top hit was used by considering unique masses. Annotated 3 Phenolic glycosides-coniferyl alcohol Phenolic glycosides 16 C16H22O8 OCC=CC2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=C2 SFLMUHDGSQZDOW-UHFFFAOYNA-N HMDB=HMDB0013682,KNApSAcK=C00002727,ChEBI=CHEBI:16220,FooDB=FDB015497,NANPDB=NANPDB_2749;NANPDB_6783,PubChem=5280372,PlantCyc=CPD-1777,UNPD=UNPD102080;UNPD182808;UNPD194077;UNPD220176 387.12909:9631 388.13244:3325 389.1358:856 161.067:23 179.07161:123 179.0871:20 180.07254:39 341.12714:18 387.12201:36 179.07161; C10H11O3; OC=1C=CC(=CC=1(OC))CCCO 162.04938; C6H10O5; OCC1OCC(O)C(O)C1(O) Pyroglutamyl-Isoleucine_369 367 598 0 0 0 0 0 941 743 0 0 0 0 0 1556 911 0 3649 0 0 4533 0 0 2781 0 0 0 0 0 0 0 NT_Root_Neg-318 NT_Root_Neg 4533 3.66 241.1191 3.71 [M-H]- UNPD217466 Top hit was used by considering the unique masses, identified by positive Annotated 3 Dipeptides Peptides 11 C11H18N2O4 O=C(O)C(NC(=O)C1NC(=O)CC1)C(C)CC MKCVLTRITQNGQI-UHFFFAOYNA-N UNPD=UNPD217466 241.11911:4533 242.12246:597 243.12582:377 67.12372:20 70.02827:16 109.03773:16 111.03177:38 131.0916:16 141.10039:17 197.12256:44 197.13309:76 241.11894:227 CO2 loss Glutamyl-S-(C3H5)-Cysteine sulfoxide_612 1186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-273 AC_Bulb_Neg 1186 3.07 305.08 1.8 [M-H]- gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide Top hit was used by considering the unique masses, identified by positive Annotated 3 Sulfur & glutamate containing peptides Peptides 11 C11H18N2O6S O=C(O)C(N)CCC(=O)NC(C(=O)O)CS(=O)C=CC LMNDKWXDMBGGAL-UHFFFAOYNA-N HMDB=HMDB0031870,FooDB=FDB007883;FDB008555,UNPD=UNPD33937;UNPD92678 305.08005:1186 306.0834:335 307.08676:145 171.07648:49 178.03502:18 171.0765; C7H11N2O3 178.035; C5H8NO4S Isoleucylisoleucine_377 0 0 0 0 0 0 0 0 1479 0 311 0 0 0 648 433 0 0 0 0 3062 0 0 0 0 0 0 0 0 0 0 NT_Root_Neg-329 NT_Root_Neg 3062 3.49 243.1716 3.44 [M-H]- Isoleucyl-Isoleucine MS/MS confirmed, confirmed by positive Annotated 2 Dipeptides Peptides 12 C12H24N2O3 O=C(O)C(NC(=O)C(N)C(C)CC)C(C)CC BCVIOZZGJNOEQS-UHFFFAOYNA-N HMDB=HMDB0028910,ChEBI=CHEBI:74067,Saliva=HMDB0028910,Feces=HMDB0028910 243.17165:3062 244.175:580 245.17836:54 129.10335:38 130.08505:16 130.09435:16 131.08591:33 195.16125:17 199.18095:20 200.18671:16 243.17155:240 CO2 loss Glutamyl-S-(C3H7S)-cysteinylglycine_936 2175 779 4042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-505 AC_Root_Neg 4042 3.61 380.0948 3.78 [M-H]- S-1-propenylmercaptoglutathione New metabolite is suggested, identified by positive Annotated 3 Sulfur & glutamate containing peptides Peptides 13 C13H23N3O6S2 CCCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O RGNVWSYKJVPEEP-UHFFFAOYNA-N NA 380.09482:4042 381.09817:698 382.10153:486 99.99911:26 123.05766:22 128.03197:17 129.03352:18 141.06332:17 143.0434:17 169.05815:67 171.04607:20 179.04169:17 179.05324:26 185.0349:35 210.08533:25 215.07736:16 254.07854:16 272.09363:60 380.08041:36 380.09656:153 169.0582; C11H7NO 272.0936; C10H14N3O6 S-(2-Carboxypropyl)glutathione_985 7495 0 1959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-395 AC_Bulb_Neg 7495 3.87 392.1125 2.37 [M-H]- S-(2-Carboxypropyl)glutathione Second hit was used by considering unqieu masses and taxonomy, identified by positive Annotated 3 Sulfur & glutamate containing peptides Peptides 14 C14H23N3O8S O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSCC(C(=O)O)C JQWABENXVMJJMW-UHFFFAOYNA-N HMDB=HMDB0029394,FooDB=FDB000479,PubChem=91819766,UNPD=UNPD57355 392.11252:7495 393.11587:1566 394.11923:724 99.05719:25 112.03194:18 118.31078:18 127.0461:16 128.03152:16 128.04054:57 129.03835:20 143.04448:80 144.03999:18 145.05869:19 146.0424:33 160.00728:24 167.04407:16 170.03493:18 177.03708:23 179.04271:68 184.10614:16 210.09492:17 254.07718:127 272.09116:119 273.08707:17 275.10513:16 288.06274:16 306.07443:41 306.09174:18 374.11292:16 392.10944:321 143.0453; C5H7N2O3; NC(CCC(N)=O)C(O)=O Glutamyl-S-methylcysteine_435 1644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-213 AC_Bulb_Neg 1644 3.22 263.07 2.01 [M-H]- Gamma-glutamyl-s-methylcysteine MS/MS confirmed, identified by positive Annotated 2 Sulfur & glutamate containing peptides Peptides 9 C9H16N2O5S O=C(O)C(N)CCC(=O)NC(C(=O)O)CSC UPCDLBPYWXOCOK-UHFFFAOYNA-N HMDB=HMDB0031985,FooDB=FDB008678,PubChem=91820011,UNPD=UNPD72595;UNPD85223 263.06998:1644 264.07333:192 265.07669:137 58.02817:25 119.0134:16 119.02016:19 134.04564:23 143.04529:131 143.05545:17 177.02698:56 178.03676:38 263.06668:19 143.0453; C5H7N2O3; NC(CCC(N)=O)C(O)=O Glutamyl-S-(C8H17O)-cysteinylglycine_1147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738 0 4024 0 0 0 0 0 0 0 0 0 0 0 0 MT_Seed_Neg-366 MT_Seed_Neg 4024 3.6 434.1957 4.59 [M-H]- MINEs-324514 Annotated in positive Annotated 3 Sulfur & glutamate containing peptides Peptides 18 C18H33N3O7S O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(O)CCCCCCC APSYQIWGNKNOQE-UHFFFAOYNA-N MINE=Cbd1281290583e375938e531a0e08ec84baec4924 434.19568:4024 435.19903:789 436.20239:193 86.02057:22 99.05278:28 128.0329:26 128.04196:22 135.06126:22 143.04149:46 143.04874:48 146.03281:19 146.04646:20 153.06183:59 171.03629:21 179.04276:20 179.05486:46 254.07471:18 254.08676:20 255.07039:34 272.09491:39 416.19739:65 434.18234:127 434.20154:158 (Pos)162.0196; C5H8NO3S (Pos)290.1338; C14H28NO3S (Pos)307.1687; C13H27N2O4S FA 12:1+1O_298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5948 22653 0 488 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_LeafStem_Neg-150 MT_LeafStem_Neg 22653 4.36 213.1492 6.47 [M-H]- FA 12:1+1O Second hit was used by considering unique masses. Annotated 3 Oxidized fatty acids Oxidized fatty acids 12 C12H22O3 O=C(O)CC=CCCCCCCCCO RRJILZUCEDMMNU-UHFFFAOYSA-N LipidMAPS=LMFA01050170 213.14925:22653 214.1526:3614 215.15596:535 183.14076:206 184.14056:20 195.13962:314 196.13945:41 196.15063:21 213.14966:1381 213.16652:20 213.1492; C12H21O3; O=C(O)CC=CCCCCCCCCO 18.01004; H2O; O FA 13:3+1O_329 0 0 0 0 0 0 0 1936 1528 1057 0 0 0 0 16116 1332 0 2252 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-288 MT_Flower_Neg 16116 4.21 223.1333 7.25 [M-H]- FA 13:3+1O Oxidized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 13 C13H20O3 O=CC=CC=CCCCCCCCC(=O)O XHDHWGKEDVWKAN-UHFFFAOYSA-N HMDB=HMDB0034564,FooDB=FDB013077,LipidMAPS=LMFA01060202 223.13335:16116 224.1367:2815 225.14006:356 85.06055:20 107.08483:20 110.10135:21 114.90812:18 123.11536:21 149.09016:28 167.10646:29 179.10558:20 179.1398:21 195.13536:56 195.14601:21 205.12407:30 206.12621:43 223.13503:518 43.99981; CO2; O=CO FA 16:3+1O_445 0 0 0 2184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-247 AT_LeafStem_Neg 2184 3.34 265.1801 8.05 [M-H]- FA 16:3+1O oxydized fatty acids, but not sure the hydroxy positions. Annotated 3 Oxidized fatty acids Oxidized fatty acids 16 C16H26O3 O=C(O)CCCCCC1CCC(=O)C1(CC=CCC) WIJWBOWLVOOYFR-UHFFFAOYNA-N KNApSAcK=C00000362,ChEBI=CHEBI:138430;CHEBI:139085,FooDB=FDB001429,LipidMAPS=LMFA02010008;LMFA02010009,UNPD=UNPD121707;UNPD64312 265.18011:2184 266.18346:622 267.18682:155 96.95789:28 123.07898:18 155.10603:48 183.10764:21 190.1274:18 209.06285:30 225.04964:22 247.17297:42 248.17786:18 265.17789:99 123.079; C8H11O 155.106; C9H15O2 183.1076; C10H15O3 18.01828; H2O; O FA 16:3+1O_446 0 0 0 2744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-248 AT_LeafStem_Neg 2744 3.44 265.1823 8.17 [M-H]- FA 16:3+1O oxydized fatty acids, but not sure the hydroxy positions. Annotated 3 Oxidized fatty acids Oxidized fatty acids 16 C16H26O3 O=C(O)CCC=CC=CC(O)CC=CCCCCC KBOVKDIBOBQLRS-UHFFFAOYNA-N HMDB=HMDB0060055,ChEBI=CHEBI:72605;CHEBI:89569,LipidMAPS=LMFA01050143,Serum=HMDB0060055 265.18234:2744 266.18569:1139 267.18905:155 121.10266:20 144.07674:24 167.10449:21 167.11118:23 265.16306:20 265.18408:98 167.1112; C10H15O2 FA 18:5+2O_613 0 409 0 3033 2403 0 0 3515 389 0 0 0 0 0 0 1297 0 458 0 851 9282 0 1269 570 0 0 0 0 0 0 0 NT_Root_Neg-470 NT_Root_Neg 9282 3.97 305.1746 7.63 [M-H]- FA 18:5+2O Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H26O4 O=C(O)CCCCCCCC(=O)C=CC=CC=CC(=O)CC PQPRTPXWQQQKJC-UHFFFAOYSA-N UNPD=UNPD159937;UNPD208188;UNPD211639 305.17459:9282 306.17794:1344 307.1813:714 108.50027:20 117.0704:25 119.05215:20 123.07949:16 125.09392:19 125.10072:60 135.07986:183 136.07603:35 136.0901:18 165.12527:18 169.08855:20 191.14696:19 201.11424:25 207.10275:20 249.14517:70 250.14809:18 259.17227:24 263.16122:17 289.16898:18 305.17468:308 135.0799; C9H11O 249.1452; C15H21O3 125.1007; C8H13O FA 18:4+1O_539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1027 602 0 638 0 0 994 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-498 MT_Flower_Neg 1027 3.01 291.1945 9.5 [M-H]- FA 18:4+1O The structure was used by considering unique masses. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H28O3 O=C(O)CCCCCCCC1C(=O)C=CC1(CC=CCC) IYEHRWJNUWAXAD-UHFFFAOYNA-N ChEBI=CHEBI:80446,PubChem=23724712 291.19455:1027 292.1979:144 293.20126:18 185.11137:18 291.19595:58 18.01828; H2O; O FA 18:4+2O_620 0 2939 0 992 2761 0 509 1505 0 0 443 0 0 0 2325 1017 0 1653 0 1524 15475 0 1367 1073 0 0 0 0 0 0 0 NT_Root_Neg-475 NT_Root_Neg 15475 4.19 307.1898 7.16 [M-H]- FA 18:4+2O Oxydized fatty acids, but not sure the position of hydroxy Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H28O4 O=C(O)CCCCCCCC(=O)C=CC=CC=CC(O)CC KLFMLBSZQZVKDC-UHFFFAOYNA-N HMDB=HMDB0033243,KNApSAcK=C00048361,FooDB=FDB011260;FDB020747,UNPD=UNPD125229;UNPD152546;UNPD190748;UNPD199963;UNPD44504;UNPD222553;UNPD226688 307.18982:15475 308.19317:3367 309.19653:634 65.03798:23 71.05372:34 97.06312:39 119.08774:23 121.06578:136 121.07349:28 122.07178:20 125.09385:53 125.10126:16 135.08278:17 141.13379:18 167.13838:26 185.11626:347 186.11153:21 186.12518:16 209.11076:77 209.12363:61 210.11235:16 210.12105:24 211.1326:94 211.14728:25 212.13809:23 233.15076:26 235.11934:36 235.13303:241 289.18039:50 290.17578:17 290.19501:20 293.54227:16 307.18832:70 307.19751:71 307.21097:49 235.133; C14H19O3 185.1163; C10H17O3 121.0658; C8H9O 122.0812; C8H10O FA 18:4+2O_623 0 0 0 0 695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4543 0 0 512 0 0 0 0 0 0 0 NT_Root_Neg-478 NT_Root_Neg 4543 3.66 307.191 8.46 [M-H]- FA 18:4+2O Top hit was used, oxydized fatty acids, but not sure the hydroxy positions. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H28O4 O=C(O)CCCCCCCC(=O)C=CC=CC=CC(O)CC KLFMLBSZQZVKDC-UHFFFAOYNA-N HMDB=HMDB0033243,KNApSAcK=C00048361,FooDB=FDB011260;FDB020747,UNPD=UNPD125229;UNPD152546;UNPD190748;UNPD199963;UNPD44504;UNPD222553;UNPD226688 307.19098:4543 308.19433:841 309.19769:506 125.09908:17 137.09616:157 139.11159:18 167.10857:23 185.11505:17 210.12965:17 221.87283:17 222.17509:17 223.13528:73 289.16843:19 289.18594:17 291.1871:20 293.21274:16 307.18909:189 223.1353; C13H19O3 137.0962; C9H13O FA 18:3+1O_558 0 0 0 0 0 5638 11102 19825 2306 4492 6337 0 0 1549 9537 11972 921 7623 526 0 0 0 4937 0 1136 870 759 2089 0 540 0 MT_LeafStem_Neg-281 GM_LeafStem_Neg 19825 4.3 293.211 9.08 [M-H]- FA 18:3+1O Top hit was used by considering unique masses. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O3 O=C(O)CCCCCCCC1OC1(CC=CCC=CCC) JTEGNNHWOIJBJZ-UHFFFAOYNA-N HMDB=HMDB0010220,ChEBI=CHEBI:88441,FooDB=FDB003106;FDB027373,BMDB=BMDB10220,LipidMAPS=LMFA02000039,Serum=HMDB0010220,PubChem=52940134,PlantCyc=CPD-13089,UNPD=UNPD208725;UNPD34862 293.21103:11972 294.21438:2098 295.21774:217 121.09865:46 122.11288:29 171.1002:86 183.151:22 211.1266:18 211.13644:48 212.13718:21 249.23172:19 265.20697:20 275.18713:25 275.19376:53 275.21057:26 276.20819:21 293.21152:490 171.1002; C9H15O3 43.9798; CO2; O=CO FA 18:3+1O_560 0 17849 363 21601 4168 305 0 0 0 0 0 1470 565 1550 9829 7863 0 6429 0 8116 16543 0 5837 2251 0 0 0 3345 0 425 0 AT_LeafStem_Neg-299 AT_LeafStem_Neg 21601 4.33 293.2116 9.1 [M-H]- FA 18:3+1O ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid) MS/MS confirmed Annotated 2 Oxidized fatty acids Oxidized fatty acids 18 C18H30O3 O=C(O)CCCCCCCC(O)C=CC=CCC=CCC RIGGEAZDTKMXSI-UHFFFAOYNA-N HMDB=HMDB0031934,KNApSAcK=C00000386;C00048303,ChEBI=CHEBI:72625;CHEBI:77949;CHEBI:80447;CHEBI:89388,FooDB=FDB008622,LipidMAPS=LMFA02000024,Serum=HMDB0031934,PubChem=91820443;6439873,UNPD=UNPD162524;UNPD181853 293.21164:21601 294.21499:7035 295.21835:1090 121.10666:105 149.09961:19 152.93573:20 171.0907:21 171.10699:19 172.1049:20 183.13617:104 184.14047:42 185.13956:21 196.14783:33 211.13017:38 231.21497:26 232.21138:41 235.16953:84 235.18857:18 236.16164:18 236.17426:18 236.18219:18 247.19864:26 257.19775:20 269.87378:18 275.19885:309 275.21561:44 276.20767:42 277.20847:48 293.21207:775 121.1067; C9H13 18.01322; H2O; O FA 18:3+1O_557 500 0 2080 2677 5350 0 3095 1055 0 0 2336 1550 0 3985 3181 1079 0 6874 0 0 5284 0 1291 0 0 813 1020 0 1442 771 0 AT_Root_Neg-260 MT_Root_Neg 6874 3.84 293.2114 10.01 [M-H]- FA 18:3+1O Second hit was used. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O3 O=C(O)CCCCCCCC(OO)C=CC=CCCCCC JGUNZIWGNMQSBM-UHFFFAOYNA-N HMDB=HMDB0006940;HMDB0062434,KNApSAcK=C00000393,ChEBI=CHEBI:34498;CHEBI:60955;CHEBI:63323;CHEBI:63331,FooDB=FDB024156;FDB030132;FDB030133,BMDB=BMDB06940,LipidMAPS=LMFA02000012;LMFA02000100,Serum=HMDB0006940,PubChem=49852425;9548877,PlantCyc=CPD-8677 293.21143:5350 294.21478:1864 295.21814:415 113.09723:21 114.09375:22 156.11421:21 185.10948:20 205.20171:23 233.15399:18 249.22455:25 293.17892:18 293.21106:394 293.24014:18 185.1095; C10H17O3; CC(O)CCCCCCCC(O)=O 125.0936; C8H13O; [CH-]=CCCCCCC=O 43.98651; CO2; O=CO FA 18:3+1O_559 0 0 0 2338 5267 0 0 0 0 0 0 1269 0 2125 1133 954 0 3140 0 667 18832 0 0 2762 0 0 0 0 0 0 0 NT_Root_Neg-444 NT_Root_Neg 18832 4.27 293.2121 10.14 [M-H]- FA 18:3+1O Second hit was used. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O3 O=C(O)CCCCCCCC(OO)C=CC=CCCCCC JGUNZIWGNMQSBM-UHFFFAOYNA-N HMDB=HMDB0006940;HMDB0062434,KNApSAcK=C00000393,ChEBI=CHEBI:34498;CHEBI:60955;CHEBI:63323;CHEBI:63331,FooDB=FDB024156;FDB030132;FDB030133,BMDB=BMDB06940,LipidMAPS=LMFA02000012;LMFA02000100,Serum=HMDB0006940,PubChem=49852425;9548877,PlantCyc=CPD-8677 293.21207:18832 294.21542:3555 295.21878:532 125.09357:34 149.09843:20 152.26445:20 169.09305:17 171.09962:16 185.11464:78 195.19034:17 197.11246:17 198.71562:18 249.22253:20 276.2001:26 293.21188:1515 293.23959:20 185.1095; C10H17O3; CC(O)CCCCCCCC(O)=O 125.0936; C8H13O; [CH-]=CCCCCCC=O FA 18:2+O_565 0 0 0 0 1879 0 0 0 0 0 0 0 0 0 0 0 0 1822 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-261 AT_Root_Neg 1879 3.27 293.2123 10.4 [M-H]- FA 18:2+O Top hit was used by considering unique masses. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O3 O=C(O)CCCCCCCC=CCC=CCC1OC1(CC) HKSDVVJONLXYKL-UHFFFAOYNA-N HMDB=HMDB0010206;HMDB0030950,ChEBI=CHEBI:88460,FooDB=FDB002928;FDB027361,BMDB=BMDB10206,LipidMAPS=LMFA02000041;LMFA02000305,Serum=HMDB0010206,PubChem=52940137,PlantCyc=CPD-13091,UNPD=UNPD11105;UNPD181701;UNPD38093 293.21234:1879 294.21569:726 295.21905:228 198.15228:21 293.21716:166 FA 18:3+2O_634 0 775 0 1083 626 0 0 907 1088 0 0 0 0 0 2186 661 0 4807 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-623 MT_Root_Neg 4807 3.68 309.2054 6.72 [M-H]- FA 18:3+2O Top hit was used, oxydized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O4 O=C(O)CCCCCCCC(=O)C=CC1OC1(CCCCC) RCMABBHQYMBYKV-UHFFFAOYNA-N HMDB=HMDB0013623,ChEBI=CHEBI:89606,FooDB=FDB029600,LipidMAPS=LMFA02000247,Serum=HMDB0013623 309.20535:4807 310.2087:959 311.21206:184 121.09775:24 125.09766:20 137.09402:44 153.12276:23 166.12975:18 171.10349:36 171.11705:19 184.98431:20 185.12106:48 197.12135:18 221.15407:20 221.16127:18 222.15138:25 247.20567:21 252.16266:20 290.18323:22 291.19571:188 309.20361:86 309.22122:21 18.0079; H2O; O FA 18:3+2O_633 0 0 0 1223 0 0 0 0 1059 0 0 0 0 0 1670 0 0 4241 0 0 4613 0 0 764 0 0 0 0 0 0 0 NT_Root_Neg-495 NT_Root_Neg 4613 3.66 309.2064 6.77 [M-H]- FA 18:3+2O ((9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid) MS/MS confirmed, Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 2 Oxidized fatty acids Oxidized fatty acids 18 C18H30O4 O=C(O)CCCCCCCC(OO)C=CC=CCC=CCC RWKJTIHNYSIIHW-UHFFFAOYNA-N ChEBI=CHEBI:60961;CHEBI:60962;CHEBI:63237;CHEBI:63238;CHEBI:63239;CHEBI:63241,LipidMAPS=LMFA02000018;LMFA02000108,PubChem=49852426;6450029,PlantCyc=CPD-8678 309.20636:4613 310.20971:752 311.21307:195 137.10185:33 141.07896:16 154.08319:19 171.09953:71 172.10422:44 185.11356:21 223.132:17 247.20197:17 251.15588:41 251.17924:17 291.19504:74 309.19864:133 309.2081:94 171.0995; C9H15O3 137.1019; C9H13O 251.1559; C15H23O3 18.01181; H2O; O FA 18:3+2O_638 0 0 515 0 1180 0 758 0 1311 0 0 0 0 595 0 0 0 0 0 0 20176 575 0 1313 0 578 453 0 0 0 0 NT_Root_Neg-492 NT_Root_Neg 20176 4.3 309.2059 7.74 [M-H]- FA 18:3+2O Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O4 O=C(O)CCCCCCCC1OC1(C=CC(=O)CCCCC) BJIKXWWZEPAKQC-UHFFFAOYNA-N LipidMAPS=LMFA02000279 309.2059:20176 310.20925:3976 311.21261:939 99.07903:122 99.08517:45 100.08312:17 135.08693:18 137.09511:37 141.09087:20 165.1272:26 171.09813:59 171.10995:17 185.1122:60 185.11958:265 186.1225:25 187.11589:16 201.1037:16 209.11523:625 210.11848:44 211.11923:16 273.17825:18 290.17633:22 291.19489:137 309.2067:344 309.22702:17 209.1152; C12H17O3 185.1196; C10H17O3 99.079; C6H11O 18.01181; H2O; O 100.09147; C6H12O; OCCCCCC FA 18:4+2O_636 0 0 0 3583 0 0 1120 0 0 0 880 0 0 0 0 0 0 0 0 0 2183 0 0 0 0 1133 578 0 0 0 0 AT_LeafStem_Neg-358 AT_LeafStem_Neg 3583 3.55 309.2075 8.99 [M-H]- FA 18:4+2O oxydized fatty acids, but not sure the hydroxy positions. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O4 O=C(O)CCCCCCCC=CCC(OO)C=CC=CCC FLJRXICXLUZYBE-UHFFFAOYNA-N LipidMAPS=LMFA02000109 309.20752:3583 310.21087:1307 311.21423:140 194.17265:22 247.21092:21 273.1799:18 291.19531:38 292.16452:27 309.21359:152 273.1799; C18H25O2; CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC(O)=O 18.01828; H2O; O 18.01828; H2O; O FA 18:3+2O_631 416 368 393 0 860 0 0 0 0 0 0 0 0 0 0 0 0 1071 0 0 2626 0 0 0 0 0 0 0 0 0 0 NT_Root_Neg-493 NT_Root_Neg 2626 3.42 309.206 9.22 [M-H]- FA 18:3+2O Top hit was used, oxydized fatty acids, but not sure the hydroxy position Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O4 O=C(O)CCCCCCCC(=O)C=CC1OC1(CCCCC) RCMABBHQYMBYKV-UHFFFAOYNA-N HMDB=HMDB0013623,ChEBI=CHEBI:89606,FooDB=FDB029600,LipidMAPS=LMFA02000247,Serum=HMDB0013623 309.20596:2626 310.20931:452 311.21267:457 59.01413:16 171.09564:18 171.11243:24 193.16031:17 211.13347:24 291.20004:18 309.19479:35 309.20981:161 171.1124; C9H15O3 211.1335; C12H19O3 FA 18:3+3O_694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 756 0 0 0 0 0 5360 0 0 864 0 0 0 0 0 0 0 NT_Root_Neg-558 NT_Root_Neg 5360 3.73 325.2007 6.58 [M-H]- FA 18:3+3O Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H30O5 O=C(O)CCCCCCCC(=O)C=CC(O)C(O)CC=CCC PLHUEKVESBJIRC-UHFFFAOYNA-N LipidMAPS=LMFA02000058 325.20074:5360 326.20409:1397 327.20745:3238 125.06287:20 137.09058:17 137.10016:32 139.11241:17 165.08693:16 171.09135:17 171.09724:51 171.10831:18 209.11807:424 209.14523:21 211.12959:18 218.96564:16 221.15085:20 240.12263:17 281.04694:18 281.17142:22 291.19962:17 307.16714:17 307.18143:32 307.19409:34 308.19287:33 309.20697:18 309.22049:17 310.20737:18 325.19989:166 171.0972; C9H15O3 209.1181; C12H17O3 18.01181; H2O; O FA 18:2+1O_573 0 0 0 0 0 661 26084 8397 5990 2314 17263 0 0 0 0 0 0 987 0 0 0 0 0 0 374 4790 4236 0 0 0 0 GG_Root_Neg-448 GG_Root_Neg 26084 4.42 295.2272 9.57 [M-H]- FA 18:2+1O Top hit was used by considering unique massses. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O3 O=C(O)CCCCCCCC=CC=CC(O)CCCCC HNICUWMFWZBIFP-UHFFFAOYNA-N HMDB=HMDB0004667;HMDB0061708;HMDB0112194,KNApSAcK=C00000403,ChEBI=CHEBI:34154;CHEBI:72639;CHEBI:90850;CHEBI:94780;CHEBI:133819;CHEBI:136655;CHEBI:137495,DrugBank=DB06926,FooDB=FDB023395,BMDB=BMDB04667;BMDB06939,LipidMAPS=LMFA02000035;LMFA02000154;LMFA02000155;LMFA02000190;LMFA02000228;LMFA02000236,Urine=HMDB0004667,Saliva=HMDB0061708,CSF=HMDB0004667,Serum=HMDB0004667,PubChem=6443013,UNPD=UNPD113661;UNPD125763;UNPD134346;UNPD182463;UNPD224119 295.22717:26084 296.23052:5052 297.23388:382 57.08413:18 113.09826:20 172.09279:24 177.12296:20 195.13672:59 196.14641:20 197.18631:20 223.43452:29 233.15977:19 277.21619:272 295.22772:1553 195.1367; C12H19O2; O=C(O)CCCCCCCC=CC=C 18.01153; H2O; O FA 18:2+1O_574 6219 17690 9305 16679 14565 0 2907 0 0 0 0 12906 543 14586 8097 5462 844 20564 526 4837 63469 0 6877 18562 0 0 0 414 2878 15031 411 NT_Root_Neg-454 NT_Root_Neg 63469 4.8 295.2274 9.79 [M-H]- FA 18:2+1O (Alpha-dimorphecolic acid) MS/MS confirmed. Annotated 2 Oxidized fatty acids Oxidized fatty acids 18 C18H32O3 O=C(O)CCCCCCCC(O)C=CC=CCCCCC NPDSHTNEKLQQIJ-UHFFFAOYNA-N HMDB=HMDB0004670;HMDB0010223;HMDB0062652,KNApSAcK=C00000430,ChEBI=CHEBI:34496;CHEBI:68946;CHEBI:72651;CHEBI:77852;CHEBI:77895;CHEBI:78730;CHEBI:133820,DrugBank=DB07302,FooDB=FDB003060,BMDB=BMDB04670;BMDB10223,LipidMAPS=LMFA02000036;LMFA02000151;LMFA02000152;LMFA02000187;LMFA02000188;LMFA02000231;LMFA02000318,Saliva=HMDB0010223,CSF=HMDB0004670;HMDB0010223,Serum=HMDB0004670;HMDB0010223,PubChem=5312830,PlantCyc=CPD-8204,UNPD=UNPD154313;UNPD186121;UNPD36936;UNPD214211 295.22742:63469 296.23077:11848 297.23413:1633 81.03176:22 121.09257:16 123.12057:16 127.1118:17 132.89114:33 151.1216:18 171.10181:583 172.10265:17 173.10925:19 185.12343:20 186.1226:17 189.89777:20 195.1429:32 215.19258:16 233.22752:25 246.28439:16 277.21716:975 278.20459:24 278.21219:42 278.22388:71 279.22015:16 283.64093:20 293.19504:17 295.22806:3161 171.10181; C9H15O3; O=C(O)CCCCCCCCO 18.0109; H2O; O FA 18:2+2O_648 0 0 0 0 0 0 0 0 518 0 0 0 0 0 0 0 0 0 0 0 9078 0 0 858 0 0 0 0 0 0 0 NT_Root_Neg-513 NT_Root_Neg 9078 3.96 311.2222 7.32 [M-H]- FA 18:2+2O Second hit was used, oxydized fatty acids, but not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O4 O=C(O)CCCCCCCC(O)C(O)CC=CCC=CCC QRHSEDZBZMZPOA-UHFFFAOYNA-N HMDB=HMDB0010221,ChEBI=CHEBI:88440,FooDB=FDB027374,BMDB=BMDB10221,LipidMAPS=LMFA02000045,Serum=HMDB0010221,PubChem=52940106,PlantCyc=CPD-13094 311.22223:9078 312.22558:1845 313.22894:277 110.03367:22 125.09673:16 151.14978:16 171.09819:58 171.10536:42 176.63237:33 197.12366:19 199.12357:49 209.14948:40 224.84836:16 225.15681:36 249.22089:18 291.20889:23 293.20367:35 293.21884:50 294.23071:17 310.21136:16 311.22446:565 171.0972; C9H15O3 199.1236; C11H19O3 FA 18:2+2O_651 1298 1066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2666 2860 0 8700 0 0 0 0 0 0 0 NT_Root_Neg-511 OS_Root_Neg 8700 3.94 311.2214 8 [M-H]- FA 18:2+2O Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O4 O=C(O)CCCCCCCC(OO)C=CC=CCCCCC JGUNZIWGNMQSBM-UHFFFAOYNA-N HMDB=HMDB0006940;HMDB0062434,KNApSAcK=C00000393,ChEBI=CHEBI:34498;CHEBI:60955;CHEBI:63323;CHEBI:63331,FooDB=FDB024156;FDB030132;FDB030133,BMDB=BMDB06940,LipidMAPS=LMFA02000012;LMFA02000100,Serum=HMDB0006940,PubChem=49852425;9548877,PlantCyc=CPD-8677 311.22141:2666 312.22476:498 313.22812:171 172.1049:18 181.11554:19 223.13582:18 293.2131:169 311.21204:17 311.23361:19 181.1155; C11H17O2 223.1358; C13H19O3 18.01181; H2O; O FA 18:2+2O_645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8897 2864 0 0 0 0 0 0 0 0 0 NT_Root_Neg-512 NT_Root_Neg 8897 3.95 311.2219 8.2 [M-H]- FA 18:2+2O (9(S)-HPODE) MS/MS confirmed Annotated 2 Oxidized fatty acids Oxidized fatty acids 18 C18H32O4 O=C(O)CCCCCCCC(OO)C=CC=CCCCCC JGUNZIWGNMQSBM-UHFFFAOYNA-N HMDB=HMDB0006940;HMDB0062434,KNApSAcK=C00000393,ChEBI=CHEBI:34498;CHEBI:60955;CHEBI:63323;CHEBI:63331,FooDB=FDB024156;FDB030132;FDB030133,BMDB=BMDB06940,LipidMAPS=LMFA02000012;LMFA02000100,Serum=HMDB0006940,PubChem=49852425;9548877,PlantCyc=CPD-8677 311.22186:8897 312.22521:1534 313.22857:520 99.08036:18 139.10489:54 139.11488:17 140.11525:18 171.10326:116 183.1364:16 185.12108:33 197.14691:17 202.11812:38 269.79932:16 274.19141:16 275.19617:16 293.20712:48 293.21692:44 295.20908:16 310.21585:17 311.22079:451 311.26175:18 171.1033; C9H15O3 139.1049; C9H15O 18.01181; H2O; O FA 18:2+2O_650 0 1130 0 0 1784 0 0 0 0 0 0 0 0 805 0 0 0 2774 0 0 7078 0 0 0 0 2454 905 0 0 0 0 NT_Root_Neg-516 NT_Root_Neg 7078 3.85 311.2227 8.54 [M-H]- FA 18:2+2O Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O4 O=C(O)CCCCCCCC(OO)C=CC=CCCCCC JGUNZIWGNMQSBM-UHFFFAOYNA-N HMDB=HMDB0006940;HMDB0062434,KNApSAcK=C00000393,ChEBI=CHEBI:34498;CHEBI:60955;CHEBI:63323;CHEBI:63331,FooDB=FDB024156;FDB030132;FDB030133,BMDB=BMDB06940,LipidMAPS=LMFA02000012;LMFA02000100,Serum=HMDB0006940,PubChem=49852425;9548877,PlantCyc=CPD-8677 311.22272:7078 312.22607:1594 313.22943:4021 113.09886:21 125.09618:23 126.93347:18 127.10709:28 127.11406:19 151.12276:18 153.12823:17 155.09842:23 155.10793:28 171.10385:104 183.01007:20 183.10828:16 185.10832:36 200.09129:17 201.1037:16 201.11435:52 202.11278:20 209.14482:19 277.21515:18 293.21384:103 294.21655:37 304.83032:16 309.21307:20 311.2178:113 311.23154:118 171.1038; C9H15O3 201.1144; C10H17O4 127.1071; C9H15O2 18.01181; H2O; O FA 18:2+2O_643 1309 0 0 0 0 0 3372 1137 4676 0 2239 0 0 0 0 0 0 0 0 0 0 0 0 3689 0 0 0 0 0 0 0 GM_Root_Neg-480 GM_Root_Neg 4676 3.67 311.2216 8.57 [M-H]- FA 18:2+2O Oxydized fatty acids Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O4 O=C(O)CCCCCCCC(OO)C=CC=CCCCCC JGUNZIWGNMQSBM-UHFFFAOYNA-N HMDB=HMDB0006940;HMDB0062434,KNApSAcK=C00000393,ChEBI=CHEBI:34498;CHEBI:60955;CHEBI:63323;CHEBI:63331,FooDB=FDB024156;FDB030132;FDB030133,BMDB=BMDB06940,LipidMAPS=LMFA02000012;LMFA02000100,Serum=HMDB0006940,PubChem=49852425;9548877,PlantCyc=CPD-8677 311.22162:4676 312.22497:787 313.22833:160 171.10658:26 183.1438:20 293.2077:38 311.22086:249 18.013; H2O loss FA 18:2+2O_641 0 0 1153 1099 3128 0 0 0 0 0 0 0 0 1006 1513 1151 0 2730 0 0 6259 0 668 4992 0 0 0 0 0 0 0 NT_Root_Neg-515 NT_Root_Neg 6259 3.8 311.2226 8.75 [M-H]- FA 18:2+2O Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O4 O=C(O)CCCCCCCC(OO)C=CC=CCCCCC JGUNZIWGNMQSBM-UHFFFAOYNA-N HMDB=HMDB0006940;HMDB0062434,KNApSAcK=C00000393,ChEBI=CHEBI:34498;CHEBI:60955;CHEBI:63323;CHEBI:63331,FooDB=FDB024156;FDB030132;FDB030133,BMDB=BMDB06940,LipidMAPS=LMFA02000012;LMFA02000100,Serum=HMDB0006940,PubChem=49852425;9548877,PlantCyc=CPD-8677 311.2226:6259 312.22595:1010 313.22931:483 121.10139:16 128.11139:16 139.11029:36 155.0582:21 155.11264:25 171.09575:38 171.10452:95 179.03651:18 197.11928:20 201.11542:16 293.20544:24 293.21948:16 311.2225:269 171.1045; C9H15O3 18.01181; H2O; O FA 18:2+2O_647 0 0 694 522 3954 0 0 0 0 0 0 0 0 0 0 0 363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-326 AT_Root_Neg 3954 3.6 311.2221 9.56 [M-H]- FA 18:2+2O oxydized fatty acids, but not sure the hydroxy positions. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O4 O=C(O)CCCCCCCC=CCC(O)C(O)CC=CCC RGRKFKRAFZJQMS-UHFFFAOYNA-N HMDB=HMDB0010201,ChEBI=CHEBI:88461,FooDB=FDB027356,BMDB=BMDB10201,LipidMAPS=LMFA02000046,Serum=HMDB0010201,PubChem=52940081,PlantCyc=CPD-13092 311.22211:3954 312.22546:1287 313.22882:289 162.93332:22 183.00792:21 249.22034:110 250.22932:26 250.65862:18 265.19699:20 293.20544:20 294.24142:29 311.22787:214 249.2203; C17H29O FA 18:2+3O_720 2498 48241 391 2273 1390 611 3805 9820 20185 2435 1495 0 2605 695 24221 12250 1549 17385 0 6791 78694 0 14892 116265 652 1693 0 826 0 0 447 OS_Root_Neg-417 OS_Root_Neg 116265 5.07 327.2163 6.08 [M-H]- FA 18:2+3O Top hit was used, oxydized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CC=CCC MKYUCBXUUSZMQB-UHFFFAOYNA-N HMDB=HMDB0035919,KNApSAcK=C00000387,ChEBI=CHEBI:91218,FooDB=FDB014713,NANPDB=NANPDB_1264,LipidMAPS=LMFA01050531;LMFA02000022;LMFA02000220;LMFA02000295;LMFA02000313;LMFA02000314,UNPD=UNPD191763;UNPD28770;UNPD54074;UNPD71314;UNPD74443 327.21628:116265 328.21963:28220 329.22299:3789 57.61524:16 83.04566:20 83.05221:29 84.04752:16 85.02734:53 95.04868:16 97.01995:16 97.06501:70 100.63628:17 106.20617:16 106.33511:17 120.10768:18 124.04874:34 125.06348:37 125.09686:37 125.1048:18 127.11116:54 127.11856:37 137.10344:21 138.22704:26 141.12959:46 151.11581:24 156.11266:18 160.11763:29 165.1252:36 168.14713:30 171.10048:255 172.10423:117 177.13036:27 178.11852:16 181.11086:16 183.13452:184 184.14485:61 185.09128:17 185.11726:25 193.12512:50 194.62772:19 195.13092:17 195.14861:29 199.13423:19 201.15605:25 203.10992:37 204.54726:19 208.09706:20 209.11018:16 209.12593:67 210.1246:16 211.13293:1183 211.15314:26 212.12721:23 212.13972:50 213.12816:16 221.1196:128 222.11765:17 225.11647:17 225.5347:16 227.13109:17 229.13477:72 229.14679:414 230.14424:45 230.15434:16 231.15572:32 239.1185:41 239.13399:16 240.13675:28 241.14362:19 247.20273:104 248.21715:18 263.68747:16 273.17651:48 273.18652:25 274.19254:21 291.19562:36 291.21384:18 292.20764:16 309.20419:57 309.22781:16 310.20123:16 327.21622:7900 211.1329; C12H19O3 FA 18:2+3O_714 0 968 0 0 0 417 1101 3161 2758 1634 0 0 1677 0 14702 1963 0 21311 0 0 0 0 0 2523 0 0 0 0 0 0 0 MT_Root_Neg-717 MT_Root_Neg 21311 4.33 327.2171 6.51 [M-H]- FA 18:2+3O Oxidized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CC=CCC MKYUCBXUUSZMQB-UHFFFAOYNA-N HMDB=HMDB0035919,KNApSAcK=C00000387,ChEBI=CHEBI:91218,FooDB=FDB014713,NANPDB=NANPDB_1264,LipidMAPS=LMFA01050531;LMFA02000022;LMFA02000220;LMFA02000295;LMFA02000313;LMFA02000314,UNPD=UNPD191763;UNPD28770;UNPD54074;UNPD71314;UNPD74443 327.21713:21311 328.22048:4423 329.22384:933 111.08138:56 151.11395:20 153.09258:18 153.12491:19 169.12498:44 181.11896:18 195.14203:21 197.11592:284 197.13457:18 198.11412:58 198.13086:21 199.12654:38 199.13889:50 211.13297:22 227.12657:20 263.202:25 264.20984:19 273.18246:18 291.1893:21 309.20273:105 309.21338:31 318.79361:24 327.21722:1302 197.1159; C11H17O3 18.01004; H2O; O FA 18:2+3O_717 0 614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16285 0 0 3182 0 0 0 0 0 0 0 NT_Root_Neg-583 NT_Root_Neg 16285 4.21 327.2165 7 [M-H]- FA 18:2+3O Top hit was used, oxydized fatty acids, but not sure the hydroxy position Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CC=CCC MKYUCBXUUSZMQB-UHFFFAOYNA-N HMDB=HMDB0035919,KNApSAcK=C00000387,ChEBI=CHEBI:91218,FooDB=FDB014713,NANPDB=NANPDB_1264,LipidMAPS=LMFA01050531;LMFA02000022;LMFA02000220;LMFA02000295;LMFA02000313;LMFA02000314,UNPD=UNPD191763;UNPD28770;UNPD54074;UNPD71314;UNPD74443 327.21652:16285 328.21987:3315 329.22323:6811 99.04277:19 127.11187:29 129.08881:18 135.08066:27 137.09282:58 139.11458:16 153.10039:16 155.10703:93 155.13995:16 171.09929:222 171.10863:132 172.10513:20 185.11589:45 193.11705:39 198.11981:24 198.12872:16 199.13026:32 200.13446:30 201.1104:134 201.1174:80 202.11215:59 209.11226:41 209.1201:41 209.13583:32 209.19304:18 214.11818:17 217.54315:16 238.11736:26 247.22061:28 275.20258:18 291.19305:18 291.20255:16 293.19861:17 301.46536:20 309.20642:18 311.21732:25 324.71118:20 327.2157:459 171.0993; C9H15O3 201.1104; C10H17O4 FA 18:2+3O_711 0 0 0 0 460 0 0 0 489 0 0 0 0 0 0 0 0 1019 0 0 9192 0 0 0 0 0 0 0 1351 0 0 NT_Root_Neg-585 NT_Root_Neg 9192 3.96 327.2168 7.85 [M-H]- FA 18:2+3O Third hit was used, oxydized fatty acids, but not sure the hydroxy position Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O5 O=C(O)CCCCCCC(=O)C(O)C(O)CC=CCCCCC NIOKCFABUMZUDL-UHFFFAOYNA-N HMDB=HMDB0040611,FooDB=FDB020402,UNPD=UNPD164391;UNPD165146 327.21683:9192 328.22018:1618 329.22354:918 113.09647:17 123.04311:36 127.11674:17 129.08287:16 129.09444:22 166.09647:20 171.10512:16 185.11702:33 197.10971:16 199.12238:16 201.106:97 201.11789:100 213.101:16 213.11176:61 214.11298:16 227.13376:16 229.14717:18 253.14505:18 292.20068:20 309.19888:32 327.19882:55 327.21701:408 201.1179; C10H17O4 213.1118; C11H17O4 FA 18:2+4O_797 0 0 0 744 0 0 1450 0 3567 0 658 0 0 0 2345 884 0 0 0 0 4460 0 0 0 0 0 0 0 0 0 0 NT_Root_Neg-651 NT_Root_Neg 4460 3.65 343.2122 4.82 [M-H]- FA 18:2+4O Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H32O6 O=C(O)CCCCCCCC(O)C=CC1OC(CC1(O))C(O)CC BHWUKOCNOLCGLB-UHFFFAOYNA-N LipidMAPS=LMFA02040002;LMFA02040037;LMFA02040038;LMFA02040039;LMFA02040040;LMFA02040041;LMFA02040042;LMFA02040043;LMFA02040044;LMFA02040045;LMFA02040046;LMFA02040047;LMFA02040048;LMFA02040049;LMFA02040050;LMFA02040051;LMFA02040052;LMFA02040053;LMFA02040054;LMFA02040055;LMFA02040056;LMFA02040057;LMFA02040058;LMFA02040059;LMFA02040060;LMFA02040061;LMFA02040062;LMFA02040063;LMFA02040064;LMFA02040065;LMFA02040066;LMFA02040067;LMFA02040068 343.21216:4460 344.21551:976 345.21887:451 123.0818:24 127.1116:16 135.07961:55 135.09456:17 154.09018:16 171.09612:20 171.1019:76 171.11307:18 173.0443:16 201.11237:17 201.12662:16 205.11449:17 343.17398:18 343.21515:253 171.1019; C9H15O3 135.0796; C9H11O FA 18:1+1O_584 0 0 0 0 0 0 0 0 0 0 0 0 0 883 0 0 0 869 0 0 1007 0 0 953 0 0 0 0 0 0 0 NT_Root_Neg-461 NT_Root_Neg 1007 3 297.2422 10.08 [M-H]- FA 18:1+1O (Ricinoleic acid) MS/MS confirmed Annotated 2 Oxidized fatty acids Oxidized fatty acids 18 C18H34O3 O=C(O)CCCCCCCC=CCC(O)CCCCCC WBHHMMIMDMUBKC-UHFFFAOYNA-N HMDB=HMDB0034297,KNApSAcK=C00001237,ChEBI=CHEBI:28592;CHEBI:45478;CHEBI:85150;CHEBI:85152;CHEBI:85639;CHEBI:85641;CHEBI:91295,DrugBank=DB02955,FooDB=FDB012640,STOFF=STOFF_7822,LipidMAPS=LMFA02000150;LMFA02000184;LMFA02000212;LMFA02000213;LMFA02000214,Saliva=HMDB0034297,PubChem=25630959,PlantCyc=CPD-12193,UNPD=UNPD153498;UNPD17523;UNPD24414 297.24219:1007 298.24554:132 299.2489:27 168.09326:17 279.22824:28 297.24298:80 297.243; C18H33O3; O=C(O)CCCCCCCC1OC1(CCCCCCCC) 279.2282; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 18.0147; H2O; O FA 18:1+1O_585 1133 0 0 0 0 0 0 0 0 0 0 0 0 420 0 0 0 685 0 0 813 0 0 1077 0 0 0 0 0 0 0 OS_Root_Neg-341 AC_Bulb_Neg 1133 3.05 297.244 10.3 [M-H]- FA 18:1+1O (9,10-epoxyoctadecanoic acid) MS/MS confirmed Annotated 2 Oxidized fatty acids Oxidized fatty acids 18 C18H34O3 O=C(O)CCCCCCCC1OC1(CCCCCCCC) IMYZYCNQZDBZBQ-UHFFFAOYNA-N HMDB=HMDB0061650,KNApSAcK=C00000391,ChEBI=CHEBI:82464;CHEBI:85195;CHEBI:85661;CHEBI:137460;CHEBI:137461;CHEBI:138260;CHEBI:138262,FooDB=FDB030637,LipidMAPS=LMFA02000001;LMFA02000002;LMFA02000326,PubChem=19746553;15868,PlantCyc=CPD-10514,UNPD=UNPD151173;UNPD16508;UNPD61310 297.24402:1077 298.24737:174 299.25073:98 155.10583:18 279.21979:21 297.24478:121 297.2448; C18H33O3; O=C(O)CCCCCCCC1OC1(CCCCCCCC) 279.2358; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 18.025; H2O; O FA 18:1+2O_662 0 444 0 0 617 370 979 369 1013 0 0 1003 0 5837 1766 333 0 2435 0 0 0 0 0 10434 0 0 0 0 0 362 0 OS_Root_Neg-385 OS_Root_Neg 10434 4.02 313.2375 8.39 [M-H]- FA 18:1+2O (12,13-DiHOME) MS/MS confirmed Annotated 2 Oxidized fatty acids Oxidized fatty acids 18 C18H34O4 O=C(O)CCCCCCCC=CCC(O)C(O)CCCCC CQSLTKIXAJTQGA-UHFFFAOYNA-N HMDB=HMDB0004705,ChEBI=CHEBI:72665;CHEBI:84028,FooDB=FDB023416,BMDB=BMDB04705,LipidMAPS=LMFA02000164;LMFA02000230;LMFA02000234;LMFA02000302,CSF=HMDB0004705,Serum=HMDB0004705,PubChem=52940209;10236635,PlantCyc=CPD-13086,UNPD=UNPD173508;UNPD25794;UNPD38585;UNPD86698;UNPD96150 313.23749:10434 314.24084:1616 315.2442:286 99.08128:34 129.08997:51 183.13152:55 183.13989:34 195.13086:20 246.55481:27 277.21539:16 313.23474:733 313.23474; C18H33O4; O=C(O)CCCCCCCC=CCC(O)C(O)CCCCC 183.13152; C11H19O2; O=C(O)CCCCCCCC=CC FA 18:1+2O_660 0 458 0 0 0 0 0 0 0 0 0 833 0 5199 3083 730 1249 5899 0 0 3743 0 0 7904 0 0 0 0 793 0 0 OS_Root_Neg-386 OS_Root_Neg 7904 3.9 313.2381 8.54 [M-H]- FA 18:1+2O Top hit was used, oxydized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H34O4 O=C(O)CCCCCCCC(O)C(O)CC=CCCCCC XEBKSQSGNGRGDW-UHFFFAOYNA-N HMDB=HMDB0004704;HMDB0031679,ChEBI=CHEBI:72663;CHEBI:84027,FooDB=FDB008339;FDB023415,BMDB=BMDB04704,LipidMAPS=LMFA02000161;LMFA02000229;LMFA02000235,CSF=HMDB0004704,Serum=HMDB0004704,PubChem=9966640,UNPD=UNPD107901;UNPD54917 313.23807:7904 314.24142:1504 315.24478:371 125.09026:20 155.10271:16 163.07787:20 171.09773:34 171.11052:21 201.11218:36 202.10983:29 202.11949:23 277.22488:18 293.21323:33 295.22012:32 296.24402:18 312.22549:16 313.23898:536 313.26849:16 18.025; H2O; O FA 18:1+3O_735 0 0 0 1120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-453 AT_LeafStem_Neg 1120 3.05 329.2312 6.43 [M-H]- FA 18:1+3O Top hit was used, oxydized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H34O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC MDIUMSLCYIJBQC-UHFFFAOYNA-N HMDB=HMDB0004708;HMDB0038555,KNApSAcK=C00035037;C00041298,ChEBI=CHEBI:34506;CHEBI:91217,FooDB=FDB017942;FDB018618;FDB023418,NANPDB=NANPDB_1265;NANPDB_1353;NANPDB_5306,BMDB=BMDB04708,LipidMAPS=LMFA02000014;LMFA02000169;LMFA02000294,Serum=HMDB0004708,PubChem=9858729,UNPD=UNPD154982;UNPD157744;UNPD75487 329.23117:1120 330.23452:486 331.23788:55 171.09671:18 171.10545:44 211.14175:20 312.22272:20 329.22372:23 329.23532:53 171.1054; C9H15O3 FA 18:1+3O_738 38825 43588 7771 2746 5449 468 22936 5068 46357 964 7047 2023 4181 7846 21628 6847 3190 40697 0 3128 112661 315 21215 153728 604 10394 8186 0 2367 3329 579 OS_Root_Neg-433 OS_Root_Neg 153728 5.19 329.2312 6.43 [M-H]- FA 18:1+3O Top hit was used, oxydized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H34O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC MDIUMSLCYIJBQC-UHFFFAOYNA-N HMDB=HMDB0004708;HMDB0038555,KNApSAcK=C00035037;C00041298,ChEBI=CHEBI:34506;CHEBI:91217,FooDB=FDB017942;FDB018618;FDB023418,NANPDB=NANPDB_1265;NANPDB_1353;NANPDB_5306,BMDB=BMDB04708,LipidMAPS=LMFA02000014;LMFA02000169;LMFA02000294,Serum=HMDB0004708,PubChem=9858729,UNPD=UNPD154982;UNPD157744;UNPD75487 329.23318:153728 330.23653:41653 331.23989:6500 69.03014:16 83.04911:18 94.28339:16 99.06941:28 99.08207:153 100.08075:18 122.04053:28 125.09619:78 127.11343:112 130.42715:18 137.27083:18 137.41048:27 139.11172:195 139.12479:18 151.10643:18 155.10905:24 155.14548:18 157.12964:16 163.49139:19 163.60422:17 165.13051:102 167.1487:113 168.14134:47 168.14955:20 171.10199:531 172.10887:63 179.13997:23 181.12434:70 183.1402:442 184.1478:37 187.42424:26 191.05829:22 191.47154:16 193.12447:91 197.12488:16 199.13327:56 209.118:99 211.13353:2495 212.13228:86 212.1416:145 213.1396:21 214.09457:18 229.14461:1022 230.14664:92 230.44366:20 231.1564:42 232.15987:16 232.25075:20 234.39998:26 311.21631:106 311.2308:20 312.22528:17 312.52908:18 327.21164:16 327.22653:16 327.96066:16 328.21661:19 328.60651:16 329.17847:17 329.23376:12989 329.29031:41 229.1446; C12H21O4 211.1335; C12H19O3 FA 18:1+3O_742 0 0 0 0 0 0 1747 1516 6652 0 450 0 0 0 9157 1159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-705 MT_Flower_Neg 9157 3.96 329.2329 6.83 [M-H]- FA 18:1+3O Top hit was used, oxydized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H34O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC MDIUMSLCYIJBQC-UHFFFAOYNA-N HMDB=HMDB0004708;HMDB0038555,KNApSAcK=C00035037;C00041298,ChEBI=CHEBI:34506;CHEBI:91217,FooDB=FDB017942;FDB018618;FDB023418,NANPDB=NANPDB_1265;NANPDB_1353;NANPDB_5306,BMDB=BMDB04708,LipidMAPS=LMFA02000014;LMFA02000169;LMFA02000294,Serum=HMDB0004708,PubChem=9858729,UNPD=UNPD154982;UNPD157744;UNPD75487 329.23291:9157 330.23626:2027 331.23962:362 129.01973:25 129.09096:18 169.1279:18 175.98151:19 181.12514:70 182.12407:23 186.11537:19 194.1369:18 197.11598:20 198.12346:20 209.11372:18 210.12206:18 211.12563:38 227.13364:21 293.20676:20 311.21744:23 312.23056:29 327.20941:42 327.22479:20 328.22971:24 329.23041:916 329.26068:25 181.1251; C11H17O2 FA 18:1+3O_739 0 4109 1520 0 0 0 0 0 0 0 0 0 4014 1378 0 0 0 22771 0 0 0 0 0 0 577 1029 831 0 0 0 0 MT_Root_Neg-742 MT_Root_Neg 22771 4.36 329.2325 6.84 [M-H]- FA 18:1+3O Top hit was used, oxydized fatty acids, not sure the hydroxy positions, same to 742 Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H34O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC MDIUMSLCYIJBQC-UHFFFAOYNA-N HMDB=HMDB0004708;HMDB0038555,KNApSAcK=C00035037;C00041298,ChEBI=CHEBI:34506;CHEBI:91217,FooDB=FDB017942;FDB018618;FDB023418,NANPDB=NANPDB_1265;NANPDB_1353;NANPDB_5306,BMDB=BMDB04708,LipidMAPS=LMFA02000014;LMFA02000169;LMFA02000294,Serum=HMDB0004708,PubChem=9858729,UNPD=UNPD154982;UNPD157744;UNPD75487 329.23251:22771 330.23586:5009 331.23922:692 77.84492:18 99.08031:74 113.09926:20 129.09233:40 145.10181:23 149.09386:21 155.14165:27 165.12288:51 167.10684:20 169.11314:20 169.12495:74 171.147:22 181.1235:50 185.11125:40 186.1163:20 197.11469:20 198.11234:33 199.11465:45 199.13167:230 200.13335:27 205.92447:23 209.11086:60 209.12234:24 211.13153:138 219.88145:20 227.12527:24 229.13966:19 230.1472:26 249.17459:19 275.2081:25 293.21063:27 308.18863:18 310.21072:21 311.21524:22 311.22684:25 327.20734:22 327.53726:20 328.21286:103 329.23257:2210 18.01004; H2O; O FA 18:1+3O_740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4673 0 0 0 0 0 0 0 OS_Root_Neg-430 OS_Root_Neg 4673 3.67 329.2325 6.9 [M-H]- FA 18:1+3O Top hit was used, oxydized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H34O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC MDIUMSLCYIJBQC-UHFFFAOYNA-N HMDB=HMDB0004708;HMDB0038555,KNApSAcK=C00035037;C00041298,ChEBI=CHEBI:34506;CHEBI:91217,FooDB=FDB017942;FDB018618;FDB023418,NANPDB=NANPDB_1265;NANPDB_1353;NANPDB_5306,BMDB=BMDB04708,LipidMAPS=LMFA02000014;LMFA02000169;LMFA02000294,Serum=HMDB0004708,PubChem=9858729,UNPD=UNPD154982;UNPD157744;UNPD75487 329.23251:4673 330.23586:806 331.23922:91 139.11575:17 162.71977:17 163.11186:16 182.12161:25 183.13438:20 197.11978:40 199.13429:19 200.13916:52 212.13065:16 329.23215:400 197.1198; C11H17O3 FA 18:1+3O_737 1563 0 0 0 672 0 744 0 1219 0 0 0 0 1012 2760 0 0 1679 0 0 28784 0 0 9067 0 0 0 0 0 600 0 OS_Root_Neg-432 NT_Root_Neg 28784 4.46 329.2332 7.08 [M-H]- FA 18:1+3O Top hit was used, oxydized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H34O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC MDIUMSLCYIJBQC-UHFFFAOYNA-N HMDB=HMDB0004708;HMDB0038555,KNApSAcK=C00035037;C00041298,ChEBI=CHEBI:34506;CHEBI:91217,FooDB=FDB017942;FDB018618;FDB023418,NANPDB=NANPDB_1265;NANPDB_1353;NANPDB_5306,BMDB=BMDB04708,LipidMAPS=LMFA02000014;LMFA02000169;LMFA02000294,Serum=HMDB0004708,PubChem=9858729,UNPD=UNPD154982;UNPD157744;UNPD75487 329.23315:9067 330.2365:1856 331.23986:207 125.09365:23 125.10246:17 129.09096:30 140.11545:16 155.11278:17 169.12061:16 171.10077:139 185.11324:16 193.13286:19 201.10109:27 201.11354:17 202.12839:20 213.11856:18 229.13821:18 294.21387:16 329.20819:16 329.23273:660 171.1008; C9H15O3 FA 18:1+3O_741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3294 0 0 768 0 0 0 0 1587 0 0 ZM_Root_Neg-253 NT_Root_Neg 3294 3.52 329.2328 7.7 [M-H]- FA 18:1+3O Top hit was used by considering unique masses. Annotated 3 Oxidized fatty acids Oxidized fatty acids 18 C18H34O5 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC MDIUMSLCYIJBQC-UHFFFAOYNA-N HMDB=HMDB0004708;HMDB0038555,KNApSAcK=C00035037;C00041298,ChEBI=CHEBI:34506;CHEBI:91217,FooDB=FDB017942;FDB018618;FDB023418,NANPDB=NANPDB_1265;NANPDB_1353;NANPDB_5306,BMDB=BMDB04708,LipidMAPS=LMFA02000014;LMFA02000169;LMFA02000294,Serum=HMDB0004708,PubChem=9858729,UNPD=UNPD154982;UNPD157744;UNPD75487 329.23279:1512 330.23614:181 139.11115:16 197.10976:20 265.21054:20 329.23096:169 197.1098; C11H17O3 FA 18:0+2O+SO4_991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19212 0 63598 0 0 0 0 0 0 0 0 0 0 0 0 MT_Seed_Neg-305 MT_Seed_Neg 63598 4.8 395.2095 5.44 [M-H]- FA 18:0+2O+SO4 New metabolite Annotated 3 Oxidized fatty acids-sulfate conjugate Oxidized fatty acids 18 C18H36O7S CCCCCCCCC(O)C(O)CCCCCCCC(=O)OS(O)(=O)=O SODLPGVKTPLRNA-UHFFFAOYNA-N NA 395.20953:63598 396.21288:14576 397.21624:5256 86.0229:25 96.95999:1673 97.96116:37 98.95102:21 98.95554:60 98.9608:25 200.94019:21 227.35776:47 376.50378:21 395.21127:6181 96.96; HSO4; O=S(=O)(O)O FA 9:2+1O_159 0 0 0 0 610 0 594 393 554 0 544 0 0 0 0 1212 526 743 0 0 866 0 882 2207 0 4354 889 0 343 0 0 ST_Root_Neg-52 ST_Root_Neg 4354 3.64 169.0859 6.61 [M-H]- FA 9:2+1O Oxidized fatty acids, not sure the hydroxy positions Annotated 3 Oxidized fatty acids Oxidized fatty acids 9 C9H14O3 O=C(O)C=CC(=O)CCCCC QHYBPAALYZNWPK-UHFFFAOYSA-N KNApSAcK=C00016254,UNPD=UNPD33434 169.08586:4354 170.08921:421 171.09257:90 71.04998:22 125.09641:160 169.08572:19 43.9904; CO2; O=CO FA 9:1+1O_163 0 0 0 0 544 0 439 0 348 0 510 490 0 0 0 452 0 0 0 0 7712 0 513 12452 0 1506 376 0 0 0 0 OS_Root_Neg-96 OS_Root_Neg 12452 4.1 171.1018 5.75 [M-H]- FA 9:1+1O Top hit was used by considering unique masses, and taxonomy Annotated 3 Oxidized fatty acids Oxidized fatty acids 9 C9H16O3 O=CCCCCCCCC(=O)O WLGDDELKYAWBBL-UHFFFAOYSA-N HMDB=HMDB0094711,ChEBI=CHEBI:77812;CHEBI:78700,LipidMAPS=LMFA01060160,PubChem=21270557;75704,PlantCyc=CPD-8686 171.10179:12452 172.10514:1438 173.1085:417 71.04623:16 99.0792:58 100.08364:25 100.93163:20 125.09856:18 126.10159:23 127.11346:198 153.09146:41 171.10008:110 127.11346; C8H15O; O=CCCCCCCC 43.98662; CO2; O=CO FA 9:0+1O_176 0 0 0 0 0 0 0 0 718 0 0 0 0 0 706 399 0 827 0 0 4032 0 0 3137 0 0 0 0 0 0 0 NT_Root_Neg-120 NT_Root_Neg 4032 3.61 173.1182 4.9 [M-H]- FA 9:0+1O Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Oxidized fatty acids Oxidized fatty acids 9 C9H18O3 O=C(O)CC(O)CCCCCC XBUXARJOYUQNTC-UHFFFAOYNA-N HMDB=HMDB0031513,FooDB=FDB008106,LipidMAPS=LMFA01050025,UNPD=UNPD128540 173.11823:4032 174.12158:478 175.12494:80 127.11047:20 128.11591:17 173.11591:336 (Dodecyloxy)sulfonic acid_443 0 0 0 0 1705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-234 AT_Root_Neg 1705 3.23 265.1466 7.82 [M-H]- Dodecyl hydrogen sulfate 443 and 444 are isomers Annotated 3 Fatty acids Others 12 C12H26O4S O=S(=O)(O)OCCCCCCCCCCCC MOTZDAYCYVMXPC-UHFFFAOYSA-N ChEBI=CHEBI:45599;CHEBI:23872,DrugBank=DB03967,STOFF=STOFF_5573 265.14658:1705 266.14993:358 267.15329:76 96.95527:20 98.95679:27 265.14981:255 96.9553; HSO4; O=S(=O)(O)O Hydroxysebacic acid_308 0 328 0 0 0 0 515 0 0 0 0 0 0 0 318 0 0 981 0 0 3532 0 0 809 0 0 0 0 633 0 0 NT_Root_Neg-252 NT_Root_Neg 3532 3.55 217.1079 4.3 [M-H]- 3-Hydroxysebacic acid Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Dicarboxy fatty acids Organic acids 10 C10H18O5 O=C(O)CCCCCCC(O)CC(=O)O OQYZCCKCJQWHIE-UHFFFAOYNA-N HMDB=HMDB0000350,ChEBI=CHEBI:89182;CHEBI:132935,FooDB=FDB021973,BMDB=BMDB00350,LipidMAPS=LMFA01170092,Urine=HMDB0000350,Serum=HMDB0000350 217.10793:3532 218.11128:433 219.11464:77 171.09979:128 172.1028:17 199.09521:21 217.10759:251 171.0998; C9H15O3 46.0078; CH2O2; O=CO Hexsose + C5H10O3, 1phosphate_986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5185 0 0 0 0 0 0 0 0 0 OP_Root_Neg-584 OP_Root_Neg 5185 3.71 393.0782 1.91 [M-H]- 2-O-Glucopyranosylribitol-1-phosphate PubChem metabolite was used. Annotated 3 Sugar phosphate Organic acids 11 C11H23O13P C(C1C(C(C(C(O1)OC(COP(=O)(O)O)C(C(CO)O)O)O)O)O)O HJZBAIMJDQCPCL-UHFFFAOYNA-N NA 393.07825:5185 394.0816:863 395.08496:213 78.95556:20 96.95576:83 96.96615:340 97.06419:17 289.01459:33 393.0054:17 78.95556; O3P; O=P(O)O 96.95576; H2O4P; O=P(O)(O)O Fumaric acid (not validated)_24 0 0 0 2539 0 0 0 7598 1624 395 0 0 0 0 0 510 0 1092 0 939 424 450 0 1063 700 0 0 0 0 0 0 GM_LeafStem_Neg-11 GM_LeafStem_Neg 7598 3.88 115.0023 1.66 [M-H]- Fumaric acid Structure was suggested by considering unique masses Annotated 3 Dicarboxylic acids and derivatives Organic acids 4 C4H4O4 O=C(O)C=CC(=O)O VZCYOOQTPOCHFL-OWOJBTEDSA-N HMDB=HMDB0000134;HMDB0000176,KNApSAcK=C00001183;C00007417;C00033849,ChEBI=CHEBI:18012;CHEBI:18300;CHEBI:29806;CHEBI:30780;CHEBI:36180;CHEBI:22958;CHEBI:37154;CHEBI:37155;CHEBI:37156,DrugBank=DB01677;DB04299,SMPDB=PW_C000088,YMDB=YMDB00101,T3DB=T3D4237;T3D4800,FooDB=FDB003291;FDB008113;FDB030865,STOFF=STOFF_645;STOFF_8318,BMDB=BMDB00134;BMDB00176,Urine=HMDB0000134;HMDB0000176,Saliva=HMDB0000134,Feces=HMDB0000134;HMDB0000176,ECMDB=ECMDB00176,CSF=HMDB0000134,Serum=HMDB0000134;HMDB0000176,PubChem=6183479;5460307;5288227;444972;444266,PlantCyc=FUM;MALEATE,UNPD=UNPD151826;UNPD160907 115.0023:7598 116.00565:293 117.00901:178 71.01202:86 73.02469:18 114.99653:20 115.00888:18 71.012; C3H3O2; OC(=O)C=C Succinic acid (not validated)_26 2849 4654 1271 1852 1642 1952 1861 5195 9586 4163 3313 497 1629 367 1633 6795 1123 8555 0 3887 2107 4101 3023 2944 556 906 0 1282 745 594 838 GM_Root_Neg-16 GM_Root_Neg 9586 3.98 117.0182 1.8 [M-H]- Succinic acid Structure was suggested by considering unique masses Annotated 3 Dicarboxylic acids and derivatives Organic acids 4 C4H6O4 O=C(O)CCC(=O)O KDYFGRWQOYBRFD-UHFFFAOYSA-N HMDB=HMDB0000254,KNApSAcK=C00001205,ChEBI=CHEBI:15741;CHEBI:30031;CHEBI:90372;CHEBI:30779,DrugBank=DB00139,SMPDB=PW_C000174,YMDB=YMDB00338,T3DB=T3D4453,FooDB=FDB001931;FDB031187,STOFF=STOFF_2228,BMDB=BMDB00254,LipidMAPS=LMFA01170043,Urine=HMDB0000254,Saliva=HMDB0000254,Feces=HMDB0000254,ECMDB=ECMDB00254,CSF=HMDB0000254,Serum=HMDB0000254,PubChem=21952380;160419;1110,PlantCyc=SUC,UNPD=UNPD142464;UNPD145194 117.01818:9586 118.02153:396 119.02489:125 73.02927:209 117.01778:183 73.0293; C3H5O2 Itaconic acid (Not validated)_45 0 0 3070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-41 AC_Root_Neg 3070 3.49 129.0188 2.18 [M-H]- Itaconic acid Top hit was used by considering unique masses. Annotated 3 Dicarboxy fatty acids Organic acids 5 C5H6O4 O=C(O)C(=C)CC(=O)O LVHBHZANLOWSRM-UHFFFAOYSA-N HMDB=HMDB0002092,KNApSAcK=C00033964,ChEBI=CHEBI:17240;CHEBI:30838,YMDB=YMDB00716,FooDB=FDB012645;FDB030947,STOFF=STOFF_5313,BMDB=BMDB02092,LipidMAPS=LMFA01170063,ECMDB=ECMDB02092,PubChem=5459996;811,PlantCyc=ITACONATE,UNPD=UNPD154078 129.01878:3070 130.02213:307 131.02549:123 85.02763:112 85.06682:20 85.8072:16 85.02763; C4H5O2; O=C(O)C(=C)C 43.99012; CO2; O=CO Glutaric acid (Not validated)_51 1468 970 8291 0 0 0 0 0 0 0 0 0 0 0 609 0 385 0 0 0 0 759 0 0 0 0 0 0 0 0 0 AC_Root_Neg-45 AC_Root_Neg 8291 3.92 131.0347 2.53 [M-H]- Glutaric acid MS/MS confirmed Annotated 2 Dicarboxy fatty acids Organic acids 5 C5H8O4 O=C(O)CCCC(=O)O JFCQEDHGNNZCLN-UHFFFAOYSA-N HMDB=HMDB0000661,KNApSAcK=C00001184,ChEBI=CHEBI:17859;CHEBI:30921;CHEBI:35907,DrugBank=DB03553,T3DB=T3D4359,FooDB=FDB001477,STOFF=STOFF_8567,BMDB=BMDB00661,Urine=HMDB0000661,Saliva=HMDB0000661,Feces=HMDB0000661,CSF=HMDB0000661,Serum=HMDB0000661,PubChem=4418048;743,PlantCyc=GLUTARATE,UNPD=UNPD195852 131.03467:8291 132.03802:436 133.04138:178 71.01321:18 87.04296:181 87.09871:16 87.21509:37 113.02377:19 131.03308:225 87.04296; C4H7O2; O=C(O)CCC 71.01321; C3H3O2; O=C(O)CC 18.00931; H2O; O 43.99012; CO2; O=CO Hydroxymethylglutaric acid_124 597 1364 401 0 1829 891 1811 646 3205 3334 2307 0 0 0 8198 1238 818 2676 817 489 2085 616 0 0 0 0 0 0 0 3747 0 ZM_Seed_Neg-8 MT_Flower_Neg 8198 3.91 161.0451 1.98 [M-H]- 3-Hydroxymethylglutaric acid MS/MS confirmed Annotated 2 Dicarboxy fatty acids Organic acids 6 C6H10O5 O=C(O)CC(O)(C)CC(=O)O NPOAOTPXWNWTSH-UHFFFAOYSA-N HMDB=HMDB0000355;HMDB0059737,KNApSAcK=C00001187,ChEBI=CHEBI:16831;CHEBI:17325;CHEBI:30920,DrugBank=DB04377,T3DB=T3D4262,FooDB=FDB004207;FDB005950,Urine=HMDB0000355;HMDB0059737,Saliva=HMDB0000355,Serum=HMDB0059737,UNPD=UNPD12362 161.04509:3747 162.04844:165 163.0518:50 99.04146:38 101.02168:40 161.04205:112 60.02037; C2H4O2; O=C(O)C Aconitic acid (not validated)_169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3866 3785 0 1881 ZM_Leaf_Neg-51 ZM_Leaf_Neg 3866 3.59 173.0086 1.93 [M-H]- cis-Aconitic acid MS/MS confirmed Annotated 2 Tricarboxylic acids and derivatives Organic acids 6 C6H6O6 O=C(O)C=C(C(=O)O)CC(=O)O GTZCVFVGUGFEME-UHFFFAOYSA-N HMDB=HMDB0000072;HMDB0000958,KNApSAcK=C00001177;C00050426,ChEBI=CHEBI:15708;CHEBI:16383;CHEBI:32805;CHEBI:32806;CHEBI:22210;CHEBI:22211,DrugBank=DB04351,SMPDB=PW_C000051,YMDB=YMDB00340;YMDB00630,FooDB=FDB008304;FDB008305;FDB008306;FDB030729,STOFF=STOFF_1648,BMDB=BMDB00072;BMDB00958,Urine=HMDB0000072;HMDB0000958,Saliva=HMDB0000072,ECMDB=ECMDB00072;ECMDB00958,CSF=HMDB0000072,Serum=HMDB0000958,PubChem=5459816;643757,PlantCyc=CIS-ACONITATE;CPD-225,UNPD=UNPD111714;UNPD155806;UNPD157120;UNPD182836;UNPD207708;UNPD215742;UNPD226578 173.00862:3866 174.01197:188 175.01533:91 85.02787:305 85.03663:16 129.01891:135 154.99083:18 43.98969; CO2; O=CO 43.98969; CO2; O=CO Citric acid (Not validated, isomer of 228)_227 0 0 0 0 0 0 0 3975 10102 0 0 0 0 0 0 0 0 14685 0 0 0 16976 0 0 7262 0 15248 0 0 0 0 OP_Root_Neg-89 OP_Root_Neg 16976 4.23 191.0182 1.57 [M-H]- Citric acid MS/MS confirmed (same to 228) Annotated 2 Tricarboxylic acids and derivatives Organic acids 6 C6H8O7 O=C(O)CC(O)(C(=O)O)CC(=O)O KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB=HMDB0000094,KNApSAcK=C00007619,ChEBI=CHEBI:16947;CHEBI:30769;CHEBI:35802;CHEBI:35806;CHEBI:35809;CHEBI:35810;CHEBI:76049,DrugBank=DB04272,SMPDB=PW_C000063,YMDB=YMDB00086,FooDB=FDB012586;FDB030735,STOFF=STOFF_39,BMDB=BMDB00094,Urine=HMDB0000094,Saliva=HMDB0000094,Feces=HMDB0000094,ECMDB=ECMDB00094,CSF=HMDB0000094,Serum=HMDB0000094,PubChem=31348;311,PlantCyc=CIT,UNPD=UNPD145647 191.01823:16976 192.02158:1190 193.02494:363 67.01849:21 85.0254:43 87.00655:35 87.29732:17 92.00787:16 111.00664:593 112.01264:43 129.02036:17 173.04153:17 191.01228:34 111.0066; C5H3O3 Citric acid (Not validated, isomer of 227)_228 3832 1587 5629 3612 1103 0 0 0 0 0 0 50190 7568 71552 2920 13808 3303 0 2886 7363 16755 0 14222 19942 0 0 0 941 2648 4080 2045 LE_Ripe_Neg-111 LE_Ripe_Neg 71552 4.85 191.0194 1.64 [M-H]- Citric acid MS/MS confirmed Annotated 2 Tricarboxylic acids and derivatives Organic acids 6 C6H8O7 O=C(O)CC(O)(C(=O)O)CC(=O)O KRKNYBCHXYNGOX-UHFFFAOYSA-N HMDB=HMDB0000094,KNApSAcK=C00007619,ChEBI=CHEBI:16947;CHEBI:30769;CHEBI:35802;CHEBI:35806;CHEBI:35809;CHEBI:35810;CHEBI:76049,DrugBank=DB04272,SMPDB=PW_C000063,YMDB=YMDB00086,FooDB=FDB012586;FDB030735,STOFF=STOFF_39,BMDB=BMDB00094,Urine=HMDB0000094,Saliva=HMDB0000094,Feces=HMDB0000094,ECMDB=ECMDB00094,CSF=HMDB0000094,Serum=HMDB0000094,PubChem=31348;311,PlantCyc=CIT,UNPD=UNPD145647 191.01942:71552 192.02277:4455 193.02613:998 85.02995:305 86.03409:22 87.00858:570 87.06657:18 88.0176:21 89.00812:32 111.00854:3053 111.68079:16 112.01212:155 129.01506:40 129.02184:47 129.02747:71 130.02512:32 130.99644:20 132.0041:16 135.02669:17 154.99586:18 173.00345:26 173.01068:98 174.02249:25 191.01895:438 111.00854; C5H3O3; O=CCC(C(=O)O)C Isopropylmalic acid_180 1527 10468 1056 0 0 458 615 507 5384 634 750 0 0 610 0 0 0 0 0 7193 1316 0 0 0 650 0 0 0 0 0 0 AC_Leaf_Neg-92 AC_Leaf_Neg 10468 4.02 175.0599 3.25 [M-H]- 2-Isopropylmalic acid MS/MS confirmed Annotated 2 Dicarboxy fatty acids Organic acids 7 C7H12O5 O=C(O)CC(O)(C(=O)O)C(C)C BITYXLXUCSKTJS-UHFFFAOYNA-N HMDB=HMDB0000402,KNApSAcK=C00019690,ChEBI=CHEBI:28107;CHEBI:28635;CHEBI:1178;CHEBI:35128,YMDB=YMDB00106;YMDB01487,FooDB=FDB011983;FDB030115,BMDB=BMDB00402,LipidMAPS=LMFA01170083,Urine=HMDB0000402,Saliva=HMDB0000402,Feces=HMDB0000402,ECMDB=ECMDB00402;ECMDB04029,PubChem=6419727;6419726;5280523,PlantCyc=3-CARBOXY-3-HYDROXY-ISOCAPROATE,UNPD=UNPD29731 175.05989:10468 176.06324:834 177.0666:121 85.06557:86 86.97757:18 112.68406:17 113.05836:35 115.03756:172 115.04411:77 132.07671:20 157.05313:16 157.06607:17 175.0612:283 115.03756; C5H7O3; O=C(O)C(O)C(C)C 85.06557; C5H9O; OC(C)C(C)C 60.01709; C2H4O2; O=C(O)C Suberic acid (Not validated)_174 427 0 600 0 0 0 1018 0 0 0 499 803 0 2450 0 356 0 0 0 439 4428 0 0 2667 0 725 410 0 0 0 0 NT_Root_Neg-117 NT_Root_Neg 4428 3.65 173.0795 4.1 [M-H]- Suberic acid MS/MS confirmed Annotated 2 Dicarboxy fatty acids Organic acids 8 C8H14O4 O=C(O)CCCCCCC(=O)O TYFQFVWCELRYAO-UHFFFAOYSA-N HMDB=HMDB0000893,KNApSAcK=C00001204,ChEBI=CHEBI:9300;CHEBI:76282,FooDB=FDB003340,BMDB=BMDB00893,LipidMAPS=LMFA01170001,Urine=HMDB0000893,Feces=HMDB0000893,CSF=HMDB0000893,Serum=HMDB0000893,PlantCyc=CPD0-1264,UNPD=UNPD12255 173.0807:4428 174.08405:661 175.08741:206 83.05228:16 111.08101:161 130.08514:16 173.07527:71 173.08757:47 111.08101; C7H11O; O=CCCCCCC Hydroxysuberic acid_224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2887 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-80 NT_LeafStem_Neg 2887 3.46 189.0766 4.05 [M-H]- 3-Hydroxysuberic acid Oxydized fatty acids, but not sure the position of hydroxies correctly. Annotated 3 Dicarboxy fatty acids Organic acids 8 C8H14O5 O=C(O)CCCCC(O)CC(=O)O ARJZZFJXSNJKGR-UHFFFAOYNA-N HMDB=HMDB0000325,ChEBI=CHEBI:70766,FooDB=FDB021951,BMDB=BMDB00325,LipidMAPS=LMFA01170093,Urine=HMDB0000325,Feces=HMDB0000325,Serum=HMDB0000325 189.07657:2887 190.07992:302 191.08328:16 99.07579:17 99.08322:18 99.96043:26 111.00813:20 125.09702:17 127.07305:72 129.05605:164 189.07481:35 127.07305; C7H11O2; O=CCC(O)CCCC 129.05605; C6H9O3; O=C(O)CC(O)CCC 60.01876; C2H4O2; O=C(O)C Azelaic acid (Not validated)_221 2321 3333 3717 3616 4109 0 9611 2314 28196 0 6828 0 0 1797 4657 6161 1697 18436 0 6858 64683 0 3403 133523 0 7760 4064 354 1598 0 539 OS_Root_Neg-143 OS_Root_Neg 133523 5.13 187.0974 4.78 [M-H]- Azelaic acid MS/MS confirmed, identified in positive Annotated 2 Dicarboxy fatty acids Organic acids 9 C9H16O4 O=C(O)CCCCCCCC(=O)O BDJRBEYXGGNYIS-UHFFFAOYSA-N HMDB=HMDB0000784,KNApSAcK=C00045634,ChEBI=CHEBI:48131;CHEBI:78208,DrugBank=DB00548,T3DB=T3D4799,FooDB=FDB012192,STOFF=STOFF_2610,BMDB=BMDB00784,LipidMAPS=LMFA01170054,Urine=HMDB0000784,Saliva=HMDB0000784,Feces=HMDB0000784,CSF=HMDB0000784,Serum=HMDB0000784,UNPD=UNPD104030 187.09718:133523 188.10053:20429 189.10389:2107 67.13178:18 83.04691:36 95.05063:25 97.06533:502 104.20813:19 107.75784:20 115.64047:17 120.26704:35 123.08152:210 124.08291:54 125.0969:5235 126.09994:559 126.15865:29 129.0883:17 143.09918:16 143.1105:141 169.08324:49 169.09131:77 170.09393:23 183.73102:25 184.54358:25 187.09758:4657 187.13135:16 43.99057; CO2; O=CO 18.00931; H2O; O Xanthosine (Not validated)_511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376 0 0 0 700 0 7804 0 0 0 0 0 0 0 0 0 0 NT_Root_Neg-414 NT_Root_Neg 7804 3.89 283.0679 2.09 [M-H]- Xanthosine MS/MS confirmed, identified by positive Annotated 2 Purine nucleosides Nucleosides 10 C10H12N4O6 OC=1N=C(O)C=2N=CN(C=2(N=1))C3OC(CO)C(O)C3(O) UBORTCNDUKBEOP-UHFFFAOYNA-N HMDB=HMDB0000299,KNApSAcK=C00007222,ChEBI=CHEBI:18107,SMPDB=PW_C000203,YMDB=YMDB00511,FooDB=FDB001604,STOFF=STOFF_8666,BMDB=BMDB00299,Urine=HMDB0000299,Feces=HMDB0000299,ECMDB=ECMDB00299,Serum=HMDB0000299,PubChem=64959;1189,PlantCyc=XANTHOSINE,UNPD=UNPD178914;UNPD48777 283.06787:7804 284.07122:958 285.07458:109 108.01679:69 151.02486:947 152.02698:17 283.06564:248 151.0249; C5H3N4O2 132.04831; C5H8O4; OC1COCC(O)C1(O) Guanosine (Not validated)_499 1382 3062 380 0 0 0 659 0 0 765 834 654 0 1028 4182 497 0 0 565 447 8152 0 382 763 578 0 0 0 0 0 0 NT_Root_Neg-413 NT_Root_Neg 8152 3.91 282.0834 1.95 [M-H]- Guanosine MS/MS confirmed, identified in positive Annotated 2 Purine nucleosides Nucleosides 10 C10H13N5O5 O=C3NC(=NC1=C3(N=CN1C2OC(CO)C(O)C2(O)))N NYHBQMYGNKIUIF-UHFFFAOYNA-N HMDB=HMDB0000133,KNApSAcK=C00019679,ChEBI=CHEBI:16750;CHEBI:73141,DrugBank=DB02857,SMPDB=PW_C000087,YMDB=YMDB00509,FooDB=FDB003632,STOFF=STOFF_8480,BMDB=BMDB00133,Urine=HMDB0000133,Saliva=HMDB0000133,Feces=HMDB0000133,ECMDB=ECMDB00133,Serum=HMDB0000133,PubChem=6802;765,PlantCyc=GUANOSINE,UNPD=UNPD105334;UNPD65620;UNPD68611 282.08337:8152 283.08672:1681 284.09008:239 78.64988:30 108.02161:127 114.05333:18 133.00345:25 133.01727:190 135.03253:24 150.04315:887 151.04594:22 152.04248:22 164.17276:20 192.05347:20 282.08539:394 150.0432; C5H4N5O 132.04831; C5H8O4; OC1COCC(O)C1(O) Uridine (Not validated)_371 1938 5659 1409 872 905 383 3034 1760 7200 2703 4080 720 375 794 14231 3871 1201 16362 3007 3443 13258 0 2472 11104 831 744 377 345 845 486 1203 MT_Root_Neg-381 MT_Root_Neg 16362 4.21 243.0616 1.81 [M-H]- Uridine MS/MS confirmed Annotated 2 Pyrimidine nucleosides Nucleosides 9 C9H12N2O6 O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2(O) DRTQHJPVMGBUCF-UHFFFAOYNA-N HMDB=HMDB0000296,KNApSAcK=C00019674,ChEBI=CHEBI:16704;CHEBI:68346,DrugBank=DB02745,SMPDB=PW_C000202,YMDB=YMDB00127,FooDB=FDB007411,NANPDB=NANPDB_4149,BMDB=BMDB00296,Urine=HMDB0000296,Feces=HMDB0000296,ECMDB=ECMDB00296,CSF=HMDB0000296,Serum=HMDB0000296,PubChem=6029,PlantCyc=URIDINE,UNPD=UNPD108011;UNPD169274;UNPD188558;UNPD79602;UNPD211663 243.06158:16362 244.06493:1719 245.06829:494 82.03087:23 96.03921:23 99.99522:19 110.02375:382 111.01765:20 111.03019:18 117.01857:18 122.02531:20 141.03674:20 151.99693:19 152.03648:41 152.0446:28 153.0294:77 156.0618:23 170.06593:22 182.04195:39 184.02547:18 200.05675:215 201.05945:20 243.06238:255 110.02375; C4H2N2O2; O=C1C=CNC(=O)N1 43.00565; CHNO; N=CO 90.03298; C3H6O3; OCC(O)CO Hexsose + Hexsose-deoxyHexose + C20H32_2023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12400 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-474 NT_LeafStem_Neg 12400 4.09 775.4113 6.45 [M-H]- Lyciumoside IV Just top hit in msfinder was asssigned as the representative structure Annotated 3 Lyciumosides Nicotianosides 38 C38H64O16 OCC3OC(OCC(=CCCC(=CCCC(=CCCC(OC2OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))(C=C)C)C)C)C)C(O)C(O)C3(O) OEOWMDSFDQHCFJ-UHFFFAOYNA-N HMDB=HMDB0033499,ChEBI=CHEBI:67240,FooDB=FDB011551,UNPD=UNPD179021 775.41132:12400 776.41467:6945 777.41803:1764 89.02201:23 101.01614:20 101.02602:18 113.02488:32 119.03809:20 161.04012:55 163.05922:19 181.06117:17 188.42754:19 312.50888:34 449.2764:16 457.20239:24 467.27194:16 467.29874:54 484.85361:23 594.8078:19 602.75311:33 611.34674:40 612.33545:16 612.35571:16 614.37482:20 629.3606:166 630.34326:37 630.36462:69 631.36865:49 731.37421:30 775.34802:17 775.4126:2695 775.47266:38 146.0599; C6H10O4; OC1COC(C)C(O)C1(O) 162.05145; C6H10O5; OCC1OCC(O)C(O)C1(O) Hexsose + Hexsose-deoxyHexose + C20H32_2074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4474 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-493 NT_LeafStem_Neg 4474 3.65 821.4156 6.45 [M+FA-H]- Lyciumoside IV Just top hit in msfinder was asssigned as the representative structure Annotated 3 Lyciumosides Nicotianosides 38 C38H64O16 OCC3OC(OCC(=CCCC(=CCCC(=CCCC(OC2OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))(C=C)C)C)C)C)C(O)C(O)C3(O) OEOWMDSFDQHCFJ-UHFFFAOYNA-N HMDB=HMDB0033499,ChEBI=CHEBI:67240,FooDB=FDB011551,UNPD=UNPD179021 821.41565:4474 822.419:2206 823.42236:628 85.02998:19 87.00757:17 97.03178:18 103.03549:17 119.03378:36 129.02036:20 133.0085:27 141.02089:16 143.03555:21 160.0312:20 161.04611:24 163.06519:18 179.05858:20 189.73181:18 247.08067:31 449.56732:19 500.85626:20 509.5206:25 524.4101:16 595.35596:25 611.32367:61 611.36255:17 613.33344:18 613.3598:16 613.38013:17 629.35132:171 629.38916:36 630.3233:17 630.36188:40 775.41125:1456 775.47046:33 775.51495:21 776.39539:174 776.41663:475 777.36127:56 777.41797:140 778.41974:16 778.43628:52 821.41144:39 146.0599; C6H10O4; OC1COC(C)C(O)C1(O) 162.05145; C6H10O5; OCC1OCC(O)C(O)C1(O) MalonylHexsose + Hexsose-deoxyHexose + C20H32_2120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3449 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-522 NT_LeafStem_Neg 3449 3.54 861.4139 6.61 [M-H]- Nicotianoside I Top hit was used by considering unqiue masses. Annotated 3 Nicotianosides Nicotianosides 41 C41H66O19 O=C(O)CC(=O)OCC3OC(OCC(=CCCC(=CCCC(=CCCC(OC2OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))(C=C)C)C)C)C)C(O)C(O)C3(O) KRFDPNKVOGWOGC-UHFFFAOYNA-N ChEBI=CHEBI:67242 861.41388:3449 862.41723:1767 863.42059:391 89.02025:18 113.02155:20 145.05063:21 146.31651:20 161.0345:22 315.15665:22 371.2392:16 509.31277:16 611.32703:19 611.36121:42 612.33881:18 629.33667:37 629.39514:20 674.06073:17 698.36212:16 757.4057:55 757.44281:22 758.42108:16 775.40094:129 776.42908:48 817.42303:408 817.44397:105 818.41278:123 818.44031:212 819.42029:34 820.42981:25 861.40936:511 43.96978; CO2; O=CO 60.03869; C2H4O2; O=C(O)C MalonylHexsose + MalonylHexsose-deoxyHexose + C20H32_2186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6764 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-545 NT_LeafStem_Neg 6764 3.83 947.4114 6.72 [M-H]- nicotianoside II Top hit was used by considering unqiue masses. Annotated 3 Nicotianosides Nicotianosides 44 C44H68O22 O=C(O)CC(=O)OCC3OC(OCC(=CCCC(=CCCC(=CCCC(OC2OC(COC(=O)CC(=O)O)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))(C=C)C)C)C)C)C(O)C(O)C3(O) ZKXDFLSRCGZCSL-UHFFFAOYNA-N ChEBI=CHEBI:67243 947.41144:6764 948.41479:2975 949.41815:494 101.02295:18 101.26349:16 113.01833:25 113.02459:37 123.00743:16 142.028:21 146.05424:17 151.04723:19 161.04089:17 163.06366:58 167.04016:35 290.0939:25 307.10312:16 441.30139:17 449.30774:36 493.14645:21 515.31213:16 521.62219:20 539.96588:16 593.30493:17 611.33374:88 612.34906:18 613.33936:16 613.35052:37 616.61481:23 629.34137:17 629.367:19 630.354:21 630.38379:18 671.34662:36 739.3761:20 757.37219:17 757.40228:137 757.48492:17 758.3941:136 759.4187:36 775.38458:66 775.42053:18 799.39417:37 799.42242:83 800.40637:34 800.42761:17 802.40497:17 816.4325:16 817.45953:35 818.40033:21 819.43195:16 854.38892:18 859.43286:332 860.43079:161 861.41937:17 861.44775:54 862.44775:23 862.48962:36 886.40979:16 903.43842:20 905.44751:19 947.4082:435 947.47479:16 43.96978; CO2; O=CO 43.96978; CO2; O=CO 60.03869; C2H4O2; O=C(O)C Hexsose-deoxyHexose + Hexsose-deoxyHexose + C20H32_2158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1155 0 0 0 0 0 0 0 0 0 0 0 NT_LeafStem_Neg-539 NT_LeafStem_Neg 1155 3.06 921.4767 6.32 [M-H]- Lyciumoside VI Top hit was used by considering unqiue masses. Annotated 3 Lyciumosides Nicotianosides 44 C44H74O20 OCC4OC(OC(C=C)(C)CCC=C(C)CCC=C(C)CCC=C(C)COC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))C(O)C(O)C4(OC3OC(C)C(O)C(O)C3(O)) VWZHZYXUGKPPIX-UHFFFAOYNA-N HMDB=HMDB0033500,FooDB=FDB011552,UNPD=UNPD177264 921.47668:1155 922.48003:385 923.48339:191 125.02843:16 519.29376:18 629.34729:21 775.41028:32 776.39746:16 822.95374:17 921.44391:60 921.48151:125 146.0599; C6H10O4; OC1COC(C)C(O)C1(O) 146.0599; C6H10O4; OC1COC(C)C(O)C1(O) N-Fructosyl gamma-glutamyl-S-methylcysteine_1096 15083 868 535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-415 AC_Bulb_Neg 15083 4.18 425.1235 2.12 [M-H]- N-Fructosyl gamma-glutamyl-S-methylcysteine New metabolite was suggested, identified by positive Annotated 3 N-Fructosyl peptides N-Fructosyl peptides 15 C15H26N2O10S CSCC(NC(=O)CCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O)C(O)=O OXQONDBZMLPJFL-UHFFFAOYNA-N NA 425.1235:15083 426.12685:2740 427.13021:1152 84.04777:16 99.99897:18 100.00515:86 111.05055:17 113.07134:17 119.0134:16 119.02097:25 123.05314:25 125.07316:16 138.0433:16 140.03276:21 141.05518:18 143.04077:92 144.04721:36 155.03505:27 155.04633:54 157.06357:38 165.0645:18 177.04321:24 180.25249:16 183.03723:18 196.95064:18 215.06235:36 215.06981:142 216.06657:34 217.95271:16 227.07321:22 249.04219:17 249.05251:20 263.07153:88 264.07196:21 264.08441:56 265.06317:18 269.07104:16 292.00204:17 335.0932:220 336.09262:28 359.08765:26 407.10529:24 425.12091:515 90.02893; C3H6O3; OCC(O)CO 162.04938; C6H10O5; OCC1OCC(O)C(O)C1(O) N-Fructosyl gamma-glutamyl-S-(1-propenyl)cysteine sulfoxide_1285 3662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-442 AC_Bulb_Neg 3662 3.56 467.1332 1.84 [M-H]- N-Fructosyl gamma-glutamyl-S-(1-propenyl)cysteine sulfoxide New metabolite was suggested, identified by positive Annotated 3 N-Fructosyl peptides N-Fructosyl peptides 17 C17H28N2O11S C\C=C\S(=O)CC(NC(=O)CCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O)C(O)=O WROKSUMDFCBDIW-GORDUTHDNA-N NA 467.13324:3662 468.13659:849 469.13995:526 128.03444:97 168.09972:16 171.07414:160 171.08372:27 176.03944:20 177.04425:21 200.05554:55 200.064:23 212.05649:19 215.07396:19 242.97606:23 243.09792:16 244.10289:20 285.11505:23 287.09088:16 290.08316:52 305.07486:50 305.08875:75 333.14615:22 377.08719:20 467.12225:56 467.13885:189 162.05238; C6H10O5; OCC1OCC(O)C(O)C1(O) 90.01366; C3H6O3; OCC(O)CO N-Fructosyl S-(2-carboxypropyl)glutathione_1518 9463 0 1021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-482 AC_Bulb_Neg 9463 3.98 554.1671 2.4 [M-H]- N-Fructosyl S-(2-carboxypropyl)glutathione Annotated Annotated 3 N-Fructosyl peptides N-Fructosyl peptides 20 C20H33N3O13S CC(CSCC(NC(=O)CCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O)C(=O)NCC(O)=O)C(O)=O XNLDDWIYGNQHQN-UHFFFAOYNA-N NA 554.16711:9463 555.17046:2335 556.17382:930 120.01923:18 128.03708:78 135.05566:16 143.04395:60 143.06984:16 144.04868:23 153.0685:16 167.07831:21 170.03291:16 171.03598:19 179.04419:59 182.09373:16 183.09293:24 185.05995:18 222.08751:26 232.04443:20 253.09831:36 254.08228:44 255.08263:20 272.07596:16 272.09116:174 273.08395:17 282.10358:20 287.01828:21 306.08078:52 307.07785:26 308.08014:21 318.10443:18 344.10791:35 347.95834:22 374.10004:46 392.11758:242 393.10397:16 394.11502:18 395.11209:34 398.12378:17 422.15692:16 434.12009:39 446.14536:17 464.12299:32 464.14395:78 469.13803:20 474.15414:16 500.74249:20 554.16644:685 128.0371; C5H6NO3 143.044; C5H7N2O3 179.0442; C8H7N2O3 162.04614; C6H10O5; OCC1OCC(O)C(O)C1(O) N-Fructosyl glutamylphenylalanine_1228 1434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-434 AC_Bulb_Neg 1434 3.16 455.166 3.17 [M-H]- N-Fructosyl glutamylphenylalanine Annotated in positive, New metabolite was suggested by considering unique masses Annotated 3 N-Fructosyl peptides N-Fructosyl peptides 20 C20H28N2O10 OC1COC(O)(CNC(CCC(O)=O)C(=O)NC(CC2=CC=CC=C2)C(O)=O)C(O)C1O RTCOMQOZOQQHTG-UHFFFAOYNA-N NA 455.16595:1434 456.1693:228 457.17266:105 128.03879:79 164.07147:16 165.07346:27 201.06079:20 247.10966:23 257.09302:20 275.10956:17 293.12732:16 323.01532:26 347.11176:21 365.14047:18 455.1474:18 455.17035:34 (Pos)166.09048; C9H12NO2; O=C(O)C(N)CC1=CC=CC=C1 (Pos)130.04848; C5H8NO3; O=CC(N)CCC(=O)O (Pos)218.08163; C12H12NO3; O=C(O)C(NC(=O)CC)CC1=CC=CC=C1 162.05238; C6H10O5; OCC1OCC(O)C(O)C1(O) 90.01366; C3H6O3; OCC(O)CO N-Fructosyl pyroglutamate_534 2675 984 1915 0 538 0 0 0 0 0 0 641 0 18640 0 0 0 0 0 981 1096 0 0 642 0 0 0 0 0 0 0 LE_Ripe_Neg-257 LE_Ripe_Neg 18640 4.27 290.0872 1.78 [M-H]- UNPD86038 4th hit was used by considering unique masses. Annotated 3 N-Fructosyl amino acids N-Fructosyl amino acids 11 C11H17NO8 O=C(O)C1N(C(=O)CC1)CC2(O)(OC(CO)C(O)C2(O)) VMOJEEZNLOLYBG-UHFFFAOYNA-N UNPD=UNPD86038 290.08725:18640 291.0906:2967 292.09396:514 84.04129:17 128.03554:1642 128.80402:18 154.04796:25 168.05894:16 168.06944:16 170.04578:46 182.04089:16 200.05717:444 201.0585:159 202.0645:16 212.05972:64 214.06544:17 224.05679:23 230.06874:20 230.08604:20 254.06148:16 254.07097:19 272.08423:55 274.07642:16 289.98163:16 290.07083:34 290.08792:303 128.03554; C5H6NO3; O=C(O)C1NC(=O)CC1 162.05238; C6H10O5; OCC1OCC(O)C(O)C1(O) 90.01366; C3H6O3; OCC(O)CO N-Fructosyl isoleucine_544 3254 2361 0 0 0 0 0 0 0 0 0 619 0 665 4371 0 0 1096 0 666 2409 0 0 2486 0 0 0 0 0 0 0 AC_Bulb_Neg-249 MT_Flower_Neg 4371 3.64 292.1391 1.98 [M-H]- N-(1-Deoxy-1-fructosyl)isoleucine Top hit was used by considering unique masses, identified by positive Annotated 3 N-Fructosyl amino acids N-Fructosyl amino acids 12 C12H23NO7 O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC VYGRYVGDPYFVCA-UHFFFAOYNA-N HMDB=HMDB0039780,FooDB=FDB019430 292.13913:3254 293.14248:653 294.14584:55 101.01925:16 130.08618:775 131.08391:22 172.10153:16 202.10826:99 203.11195:49 232.11557:20 90.02957; C3H6O3; OCC(O)CO MGMG 2:0_787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28883 0 0 0 0 0 800 0 0 0 OP_Root_Neg-412 OP_Root_Neg 28883 4.46 341.1079 1.91 [M+FA-H]- MGMG 2:0 Top hit was used by considering unique masses. Annotated 3 MGMG Lipids 11 C11H20O9 O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))C SMBXNCWYGRMWEJ-UHFFFAOYNA-N LipidMAPS=LMGL0401AA00,UNPD=UNPD16966;UNPD174830 341.10788:28883 342.11123:5434 343.11459:1190 101.01863:21 101.02721:42 107.05113:41 113.0226:16 131.034:18 133.05226:18 143.03207:27 159.01372:19 161.04552:40 167.89853:16 209.93771:18 211.14232:17 232.05441:16 235.07959:321 236.07803:16 253.08958:74 269.33279:16 295.10391:921 296.10208:142 296.11423:55 297.09488:16 297.1123:47 341.08905:37 60.02432; C2H4O2; O=C(O)C LPE 16:0_1223 0 0 0 0 0 2288 1111 712 687 769 1044 0 0 0 0 0 0 0 0 0 0 0 0 0 1382 1786 0 0 0 429 0 GG_LeafStem_Neg-1256 GG_LeafStem_Neg 2288 3.36 452.2773 9.85 [M-H]- LysoPE 16:0 Top hit was used by considering unique masses. Annotated 3 LysoPE Lipids 21 C21H44NO7P O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC YVYMBNSKXOXSKW-UHFFFAOYNA-N HMDB=HMDB0011503,ChEBI=CHEBI:73004;CHEBI:73134,SMPDB=PW_C007100,YMDB=YMDB01197,FooDB=FDB028219,BMDB=BMDB11503,LipidMAPS=LMGP02050002,Feces=HMDB0011503 452.27734:2288 453.28069:562 454.28405:46 78.9539:18 156.00995:57 197.03612:18 214.04845:40 254.41835:21 255.22935:418 255.24815:19 256.23743:56 256.25125:18 342.09869:20 391.22678:18 452.27448:90 452.29108:44 255.2294; C16H31O2; CCCCCCCCCCCCCCCC(O)=O 197.0451; C5H12NO5P; O=P(O)(OCCN)OCC(O)C LPE 16:0_1224 628 421 2540 1177 2013 0 0 0 0 0 0 1636 822 1640 1639 606 822 3871 2229 459 779 0 1498 1282 0 0 0 449 827 5202 504 ZM_Seed_Neg-139 ZM_Seed_Neg 5202 3.72 452.2766 9.98 [M-H]- LysoPE 16:0 Top hit was used by considering unique masses. Annotated 3 LysoPE Lipids 21 C21H44NO7P O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC YVYMBNSKXOXSKW-UHFFFAOYNA-N HMDB=HMDB0011503,ChEBI=CHEBI:73004;CHEBI:73134,SMPDB=PW_C007100,YMDB=YMDB01197,FooDB=FDB028219,BMDB=BMDB11503,LipidMAPS=LMGP02050002,Feces=HMDB0011503 452.27658:5202 453.27993:1436 454.28329:334 140.01682:17 152.99112:16 196.03781:17 214.04059:19 237.52483:42 255.23381:482 256.23538:107 355.12909:16 452.27826:118 255.23381; C16H31O2; CCCCCCCCCCCCCCCC(O)=O 152.99112; C3H6O5P; O=P(O)OCC(O)CO 197.04445; C5H12NO5P; O=P(O)(OCCN)OCC(O)C LPE 18:2_1317 0 0 460 0 355 2351 3483 335 0 0 3059 0 447 0 0 0 0 319 542 0 0 0 0 0 1375 2756 0 483 1083 0 0 GG_Root_Neg-1013 GG_Root_Neg 3483 3.54 476.2776 9.34 [M-H]- LysoPE 18:2 Top hit was used by considering unique masses. Annotated 3 LysoPE Lipids 23 C23H44NO7P O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC DBHKHNGBVGWQJE-UHFFFAOYNA-N HMDB=HMDB0011507,ChEBI=CHEBI:83058,FooDB=FDB028223,BMDB=BMDB11507,LipidMAPS=LMGP02050011,Feces=HMDB0011507 476.27756:3483 477.28091:821 478.28427:155 214.04622:21 279.22809:237 280.23459:20 281.23849:23 476.2785:461 279.2281; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 197.0504; C5H12NO5P; O=P(O)(OCCN)OCC(O)C LPE 18:2_1316 0 0 3555 1232 1652 0 0 0 0 0 0 3248 483 1769 0 0 396 417 2242 0 0 0 1000 0 0 0 0 507 0 4076 0 ZM_Seed_Neg-161 ZM_Seed_Neg 4076 3.61 476.2761 9.46 [M-H]- LysoPE 18:2 Top hit was used by considering unique masses. Annotated 3 LysoPE Lipids 23 C23H44NO7P O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC DBHKHNGBVGWQJE-UHFFFAOYNA-N HMDB=HMDB0011507,ChEBI=CHEBI:83058,FooDB=FDB028223,BMDB=BMDB11507,LipidMAPS=LMGP02050011,Feces=HMDB0011507 476.27609:4076 477.27944:870 478.2828:71 196.03992:56 214.04962:16 216.05634:16 279.23135:350 280.22385:21 280.23691:65 281.23718:19 476.26419:45 476.27744:111 476.30765:33 279.23135; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 196.03992; C5H11NO5P; O=P(O)(OCCN)OCC(O)C 197.0461; C5H12NO5P; O=P(O)(OCCN)OCC(O)C LPE 18:1_1334 0 0 0 0 336 0 0 0 0 0 0 343 0 333 0 0 0 0 607 0 0 0 0 0 0 0 0 0 0 1506 0 ZM_Seed_Neg-167 ZM_Seed_Neg 1506 3.18 478.2942 10.22 [M-H]- LysoPE 18:1 MS/MS confirmed Annotated 2 LysoPE Lipids 23 C23H46NO7P O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC PYVRVRFVLRNJLY-UHFFFAOYNA-N HMDB=HMDB0011506,ChEBI=CHEBI:60287;CHEBI:74971;CHEBI:75168,YMDB=YMDB01207,FooDB=FDB028222,BMDB=BMDB11506,LipidMAPS=LMGP02050004,Feces=HMDB0011506,PubChem=58177709 478.29422:1506 479.29757:205 480.30093:148 140.00923:25 196.03966:18 255.23294:36 281.24673:136 282.26126:20 478.28555:16 478.30685:38 281.24671; C18H33O2; O=C(O)CCCCCCCC=CCCCCCCCC 197.0388; C5H12NO5P; O=P(O)(OCCN)OCC(O)C LPC 16:0_1486 0 0 0 0 0 957 810 804 369 655 1066 0 0 0 0 0 0 0 0 0 0 0 0 0 4088 4321 0 0 0 0 0 ST_LeafStem_Neg-714 ST_Root_Neg 4321 3.64 540.3307 9.91 [M+FA-H]- LysoPC 16:0 MS/MS confirmed, identified by positive Annotated 2 LysoPC Lipids 24 C24H50NO7P O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC ASWBNKHCZGQVJV-UHFFFAOYNA-N HMDB=HMDB0010382;HMDB0062541,ChEBI=CHEBI:28468;CHEBI:72998,SMPDB=PW_C006391,YMDB=YMDB01179,FooDB=FDB027533,BMDB=BMDB10382,LipidMAPS=LMGP01050018;LMGP01050113,Urine=HMDB0010382,Feces=HMDB0010382;HMDB0062541,Serum=HMDB0010382,PubChem=460602,UNPD=UNPD14479;UNPD24099 540.33075:4088 541.3341:1028 542.33746:179 191.67276:18 255.23331:270 257.26141:19 480.29889:169 480.31573:156 481.32642:20 540.27234:18 540.30945:19 540.34253:38 255.23381; C16H31O2; CCCCCCCCCCCCCCCC(O)=O 60.0326; C2H4O2; O=COC MGMG 16:3_1464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7476 0 0 0 0 0 0 ST_LeafStem_Neg-694 ST_LeafStem_Neg 7476 3.87 531.2808 8.23 [M+FA-H]- MGMG 16:3 Top hit was used by considering unique masses. Annotated 3 MGMG Lipids 25 C25H42O9 O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC LJVATEUJGAWSPM-UHFFFAOYNA-N ChEBI=CHEBI:90578 531.28076:7476 532.28411:1766 533.28747:562 89.02232:25 143.03426:18 179.05597:44 235.09001:18 237.09052:20 249.18544:580 250.17636:52 250.19067:78 250.20004:22 251.18057:18 253.08525:20 253.09906:20 384.47968:19 485.25262:22 485.27625:154 486.28253:42 531.27802:147 531.2948:47 249.18544; C16H25O2; CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O 179.05597; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 236.06964; C9H16O7; MGMG 16:3_1350 0 0 0 1170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1611 0 0 0 0 0 0 ST_LeafStem_Neg-615 ST_LeafStem_Neg 1611 3.21 485.2741 8.43 [M-H]- MGMG 16:3 [M-H]- of 1465 Annotated 3 MGMG Lipids 25 C25H42O9 O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC LJVATEUJGAWSPM-UHFFFAOYNA-N ChEBI=CHEBI:90578 485.27411:1611 486.27746:656 487.28082:96 249.18489:182 249.19354:94 250.19429:42 253.08238:23 485.26144:17 485.27261:42 249.18544; C16H25O2; CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O 236.06964; C9H16O7; MGMG 16:3_1349 0 0 0 6587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-713 AT_LeafStem_Neg 6587 3.82 485.2738 8.55 [M-H]- MGMG 16:3 [M-H]- of 1465 Annotated 3 MGMG Lipids 25 C25H42O9 O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC LJVATEUJGAWSPM-UHFFFAOYNA-N ChEBI=CHEBI:90578 485.2738:6587 486.27715:3804 487.28051:757 149.04611:24 161.04407:20 237.08905:19 249.18571:979 250.187:294 250.19881:70 251.19286:42 253.08414:40 253.09555:69 253.10379:43 254.08842:20 254.09979:21 485.2652:62 485.28687:21 249.18544; C16H25O2; CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O 236.06964; C9H16O7; MGMG 16:3_1465 0 0 0 9852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 729 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-810 AT_LeafStem_Neg 9852 3.99 531.2813 8.55 [M+FA-H]- MGMG 16:3 Second hit was used by considering unique masses. Annotated 3 MGMG Lipids 25 C25H42O9 O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC LJVATEUJGAWSPM-UHFFFAOYNA-N ChEBI=CHEBI:90578 531.28131:9852 532.28466:5765 533.28802:1291 59.013:20 89.02529:21 101.02721:18 103.03116:18 115.04074:21 157.05057:20 207.20557:18 235.08496:70 247.17647:20 249.13673:20 249.15433:20 249.18495:1508 250.18523:483 250.2139:40 251.1936:20 251.20383:24 253.09447:254 253.21336:18 254.091:39 255.10345:28 410.88586:22 485.27682:153 485.30533:44 486.26227:77 486.28375:70 487.28809:25 487.30737:48 488.27066:18 531.27551:89 531.30847:19 249.185; C16H25O2 236.06964; C9H16O7; LPC 18:3_1545 0 0 0 0 0 2068 697 550 0 0 1536 0 0 0 0 0 0 0 0 0 0 0 0 0 2458 1049 0 0 0 0 0 ST_LeafStem_Neg-770 ST_LeafStem_Neg 2458 3.39 562.313 8.75 [M+FA-H]- LysoPC 18:3 Top hit was used by considering unique masses. Annotated 3 LysoPC Lipids 26 C26H48NO7P O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCC=CCC WKQNRCYKYCKESD-UHFFFAOYNA-N HMDB=HMDB0010388,ChEBI=CHEBI:88697;CHEBI:133456,FooDB=FDB027539,BMDB=BMDB10388,LipidMAPS=LMGP01050038,Serum=HMDB0010388 562.31305:2458 563.3164:727 564.31976:118 277.19437:18 277.21442:186 502.29019:226 503.29617:46 562.30981:38 562.35223:27 277.21442; C18H29O2; O=C(O)CCCCCCCC=CCC=CCCCCC 60.01962; C2H4O2; O=C(O)C LPC 18:2_1555 0 0 3001 0 542 0 0 0 0 0 0 0 0 4693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2416 0 ZM_Seed_Neg-225 LE_Ripe_Neg 4693 3.67 564.3297 9.27 [M+FA-H]- LysoPC 18:2 Top hit was used by considering unique masses. Annotated 3 LysoPC Lipids 26 C26H50NO7P O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC SPJFYYJXNPEZDW-UHFFFAOYNA-N HMDB=HMDB0010386,ChEBI=CHEBI:28733,YMDB=YMDB02212,FooDB=FDB027537;FDB030316,BMDB=BMDB10386,LipidMAPS=LMGP01050035,Urine=HMDB0010386,Feces=HMDB0010386,Serum=HMDB0010386,PlantCyc=CPD-8347,UNPD=UNPD43989 564.32971:2416 565.33306:731 566.33642:148 242.07568:37 279.23584:295 280.23203:79 281.2355:20 504.28244:16 504.31195:34 505.30048:58 505.33649:22 564.30664:33 564.3291:60 279.2358; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 60.01715; C2H4O2; O=COC LPC 18:2_1556 0 0 0 0 0 3623 3802 635 0 0 3640 2581 801 0 0 0 384 0 1128 0 0 0 827 0 2599 5603 0 0 1406 0 0 ZM_Root_Neg-577 ST_Root_Neg 5603 3.75 564.3273 9.29 [M+FA-H]- LysoPC 18:2 Top hit was used by considering unique masses. Annotated 3 LysoPC Lipids 26 C26H50NO7P O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC SPJFYYJXNPEZDW-UHFFFAOYNA-N HMDB=HMDB0010386,ChEBI=CHEBI:28733,YMDB=YMDB02212,FooDB=FDB027537;FDB030316,BMDB=BMDB10386,LipidMAPS=LMGP01050035,Urine=HMDB0010386,Feces=HMDB0010386,Serum=HMDB0010386,PlantCyc=CPD-8347,UNPD=UNPD43989 564.32733:1406 565.33068:582 566.33404:37 279.23495:200 280.22726:19 504.29626:55 504.32193:17 564.31409:16 564.32886:17 279.235; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 60.0326; C2H4O2; O=COC LPC 18:1_1563 0 0 1491 546 886 0 0 0 0 0 0 3925 0 16551 0 0 392 0 1005 0 0 0 1789 0 0 0 0 0 0 13802 0 LE_FruitGreen_Neg-570 LE_Ripe_Neg 16551 4.22 566.3452 10.27 [M+FA-H]- LysoPC 18:1 Top hit was used by considering unique masses. Annotated 3 LysoPC Lipids 26 C26H52NO7P O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC YAMUFBLWGFFICM-UHFFFAOYNA-N HMDB=HMDB0002815,ChEBI=CHEBI:28610;CHEBI:72589,YMDB=YMDB01190;YMDB01810,FooDB=FDB005287;FDB023066,BMDB=BMDB02815,LipidMAPS=LMGP01050030;LMGP01050032;LMGP01050114,Feces=HMDB0002815,Serum=HMDB0002815,UNPD=UNPD65944 566.34521:3925 567.34856:1095 568.35192:123 102.58215:24 152.9881:23 224.06906:55 224.07526:22 281.22812:61 281.24802:509 282.25037:35 429.25604:24 506.31915:274 506.33304:102 507.3364:53 508.37656:16 538.00378:16 566.32812:22 566.35187:47 281.248; C18H33O2 MGMG 18:3_1534 0 0 0 0 0 12733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1492 GG_LeafStem_Neg 12733 4.1 559.3134 9.22 [M+FA-H]- MGMG 18:3 Second hit was used by considering unique masses. Annotated 3 MGMG Lipids 27 C27H46O9 O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC HUSISCNTLUEZCN-UHFFFAOYNA-N UNPD=UNPD123361;UNPD137650 559.31335:12733 560.3167:4042 561.32006:605 59.01073:18 97.06602:18 101.02724:20 187.05792:18 235.09291:24 253.0826:32 253.09171:77 253.11087:24 254.10388:24 277.21625:1004 278.21707:214 279.21829:21 513.31116:410 514.3197:18 515.33069:18 559.31036:325 277.21429; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 236.06964; C9H16O7; MGMG 18:3_1535 0 0 0 0 0 0 391 1683 0 743 435 0 0 0 0 0 0 0 0 0 0 0 0 0 10572 0 0 0 0 0 0 GM_LeafStem_Neg-668 ST_LeafStem_Neg 10572 4.02 559.3136 9.25 [M+FA-H]- MGMG 18:3 Second hit was used by considering unique masses. Annotated 3 MGMG Lipids 27 C27H46O9 O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC HUSISCNTLUEZCN-UHFFFAOYNA-N UNPD=UNPD123361;UNPD137650 559.3136:1683 560.31695:224 561.32031:132 253.10149:18 277.21243:130 278.23166:21 513.29724:57 514.31464:24 515.32129:20 559.31146:38 277.21429; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 236.06964; C9H16O7; MGMG 18:3_1531 0 911 0 1219 0 35999 1411 5997 0 2482 1558 0 488 0 0 1794 0 0 0 0 0 0 1270 0 36249 743 0 22684 0 0 1001 GG_Root_Neg-1109 ST_LeafStem_Neg 36249 4.56 559.3107 9.42 [M+FA-H]- MGMG 18:3 Second hit was used by considering unique masses. Annotated 3 MGMG Lipids 27 C27H46O9 O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC HUSISCNTLUEZCN-UHFFFAOYNA-N UNPD=UNPD123361;UNPD137650 559.31067:1411 560.31402:449 561.31738:59 253.0882:37 277.21158:115 277.22943:27 278.22464:51 513.29865:20 515.31104:21 559.29926:21 277.21429; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 236.06964; C9H16O7; MGMG 18:3_1430 0 2724 0 5960 422 0 0 0 0 0 0 722 0 458 0 832 0 0 0 933 0 0 1494 0 0 0 0 2423 0 0 0 AT_LeafStem_Neg-780 AT_LeafStem_Neg 5960 3.78 513.3047 9.59 [M-H]- MGMG 18:3 Secnod hit was used by considering unique masses. Annotated 3 MGMG Lipids 27 C27H46O9 O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC HUSISCNTLUEZCN-UHFFFAOYNA-N UNPD=UNPD123361;UNPD137650 513.30475:5960 514.3081:3587 515.31146:674 133.03603:29 231.17235:18 253.08665:67 253.09764:45 254.10387:21 255.09984:20 277.21646:720 277.24188:32 278.21579:147 278.23099:44 279.23019:42 279.2457:31 280.2334:20 513.30737:83 513.33728:18 277.21646; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 236.09091; C9H16O7; OCC(O)COC1OC(C)C(O)C(O)C1(O) MGMG 18:3_1533 0 11107 490 12896 725 0 0 0 0 0 0 1728 0 0 1878 7195 0 0 0 5025 390 0 5659 0 0 0 0 9299 0 0 0 MT_Flower_Neg-1250 AT_LeafStem_Neg 12896 4.11 559.3121 9.59 [M+FA-H]- MGMG 18:3 Second hit was used by considering unique masses. Annotated 3 MGMG Lipids 27 C27H46O9 O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC HUSISCNTLUEZCN-UHFFFAOYNA-N UNPD=UNPD123361;UNPD137650 559.31213:1878 560.31548:372 561.31884:89 235.07503:18 277.21301:201 513.31372:69 559.30237:64 277.21429; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 236.06964; C9H16O7; MGMG 18:2_1541 0 0 0 0 0 1831 369 0 0 0 485 0 0 0 0 0 0 0 0 0 0 0 0 0 2648 639 0 0 0 0 0 ST_LeafStem_Neg-768 ST_LeafStem_Neg 2648 3.42 561.329 10.1 [M+FA-H]- MGMG 18:2 Top hit was used by considering unique masses. Annotated 3 MGMG Lipids 27 C27H48O9 O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCCCCC LBHUIJRTHBBWHP-UHFFFAOYNA-N NANPDB=NANPDB_2914,UNPD=UNPD176613;UNPD21851;UNPD71144 561.32898:2648 562.33233:683 563.33569:143 279.20807:20 279.22867:208 279.2439:19 280.22955:46 280.24362:18 474.13644:19 515.30548:25 515.33575:43 561.3194:48 279.2287; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 236.10708; C9H16O7; OCC(O)COC1OC(C)C(O)C(O)C1(O) Hexosyl LPE 16:0_1697 652 594 1521 0 0 0 0 0 0 0 0 800 0 5252 0 0 0 307 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-854 LE_Ripe_Neg 5252 3.72 614.3283 9.71 [M-H]- LysoHexPE 16:0 New metabolite was suggested, annotated by negative Annotated 3 LysoHexPE Lipids 27 C27H54NO12P [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O UISOORRILGPHLE-OEYVFKEPSA-N NA 614.32831:5252 615.33166:1443 616.33502:337 152.9994:16 238.04555:20 255.21466:19 255.23216:301 256.19376:16 256.23083:67 452.27542:153 452.29138:79 453.28766:17 494.28427:17 524.30084:22 614.31567:239 614.33826:551 255.23216; C16H31O2; CCCCCCCCCCCCCCCC(O)=O 162.05115; C6H10O5; OCC1OCC(O)C(O)C1(O) 197.05922; C5H12NO5P; O=P(O)(OCCN)OCC(O)C Hexosyl LPE 18:3_1752 0 0 0 0 0 0 0 0 0 0 0 0 0 3528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-897 LE_Ripe_Neg 3528 3.55 636.3157 8.59 [M-H]- LysoHexPE 18:3 New metabolite was suggested, annotated by negative Annotated 3 LysoHexPE Lipids 29 C29H52NO12P CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)OC(CO)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O QFDVZERXJLVROF-IUQGRGSQNA-N NA 636.31573:3528 637.31908:1556 638.32244:134 169.94818:27 196.0313:35 214.03793:18 277.21652:132 278.22763:55 474.27313:84 475.26816:16 516.27509:18 516.29028:16 636.31281:350 636.34106:37 162.0415; C6H10O5; OCC1OCC(O)C(O)C1O 197.04445; C5H12NO5P; O=P(O)(OCCN)OCC(O)C Hexosyl LPE 18:2_1765 0 0 4520 0 0 0 0 0 0 0 0 4341 0 10722 0 0 0 0 0 0 0 0 502 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-652 LE_Ripe_Neg 10722 4.03 638.3293 9.18 [M-H]- LysoHexPE 18:2 New lipid was proposed by considering unique masses. Annotated 3 LysoHexPE Lipids 29 C29H54NO12P CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(CO)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O HQYLDWZNTJHJNQ-AVQMFFATNA-N NA 638.32928:2192 639.33263:680 640.33599:70 116.93166:16 214.05537:22 268.06311:18 279.23776:220 280.24109:16 472.13547:16 476.28378:40 476.30222:22 638.32526:239 638.35083:55 279.2378; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 162.0415; C6H10O5; OCC1OCC(O)C(O)C1O 197.04445; C5H12NO5P; O=P(O)(OCCN)OCC(O)C DGMG 18:3_1937 0 0 0 0 0 6696 0 3712 0 4678 0 0 0 0 0 0 0 0 0 1363 0 0 0 0 6455 0 0 12589 0 0 910 NT_LeafStem_Neg-429 ZM_Leaf_Neg 12589 4.1 721.3641 8.53 [M+FA-H]- DGMG 18:3 Top hit was used by considering unique masses. Annotated 3 DGMG Lipids 33 C33H56O14 O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC MPSGDHOYFIUPSO-UHFFFAOYNA-N HMDB=HMDB0041093,FooDB=FDB020975,UNPD=UNPD132332;UNPD170703 721.36414:1363 722.36749:393 723.37085:54 135.91582:17 161.04102:24 167.06535:27 182.06015:22 277.22174:52 397.13477:75 398.14517:17 481.19235:18 675.35559:42 675.37653:59 676.36371:86 721.25586:23 277.2298; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 397.13309; C15H25O12; OCCCOC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O) 278.24268; C18H30O2; CCC=CCC=CCC=CCCCCCCCC(O)=O DGMG 18:3_1936 0 0 0 0 0 18352 767 5830 0 1411 1067 0 0 0 672 3508 0 0 0 0 0 0 0 0 18164 0 0 0 0 0 0 ST_LeafStem_Neg-1086 GG_LeafStem_Neg 18352 4.26 721.3629 8.63 [M+FA-H]- DGMG 18:3 Top hit was used by considering unique masses. Annotated 3 DGMG Lipids 33 C33H56O14 O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC MPSGDHOYFIUPSO-UHFFFAOYNA-N HMDB=HMDB0041093,FooDB=FDB020975,UNPD=UNPD132332;UNPD170703 721.36285:18164 722.3662:6899 723.36956:1456 59.01387:18 75.00311:24 85.02837:48 89.02425:22 101.02103:38 101.02672:19 103.00516:18 113.02276:65 115.02587:30 119.02998:44 121.03603:20 125.02049:18 125.02942:43 143.03952:24 148.03992:20 151.04106:18 161.04651:38 162.04811:18 167.10425:22 179.04585:19 185.04218:18 235.07118:20 235.07942:45 235.08896:36 253.0853:39 262.68344:19 277.21259:188 277.22916:57 278.216:96 287.07892:44 305.0755:19 361.10861:20 379.10831:20 397.13214:772 398.12714:66 398.14603:54 398.15491:21 399.13208:18 399.14792:43 415.13773:352 415.17575:20 416.13553:19 428.96481:20 524.58423:21 675.35699:1157 676.34705:66 676.36841:203 677.34973:33 677.39191:22 721.3631:358 721.40015:26 277.2298; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 397.13309; C15H25O12; OCCCOC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O) 278.22485; C18H30O2; O=C(O)CCCCCCCC=CCC=CCCCCC 18.0025; H2O; O DGMG 18:3_1935 0 2917 338 4090 0 0 0 0 0 0 0 1770 0 3119 1674 8524 0 0 0 2466 0 0 4975 0 0 0 0 2269 0 0 0 LE_Ripe_Neg-1036 MT_LeafStem_Neg 8524 3.93 721.366 8.73 [M+FA-H]- DGMG 18:3 Top hit was used by considering unique masses. Annotated 3 DGMG Lipids 33 C33H56O14 O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC MPSGDHOYFIUPSO-UHFFFAOYNA-N HMDB=HMDB0041093,FooDB=FDB020975,UNPD=UNPD132332;UNPD170703 721.36597:3119 722.36932:1036 723.37268:112 89.02068:20 89.0286:51 101.02029:16 101.0286:16 125.01935:16 126.02911:16 131.03308:18 143.03552:24 235.07623:20 277.2088:21 277.2298:39 278.22238:16 362.12323:16 397.11749:30 397.13159:63 397.14655:110 398.12347:18 398.14481:16 399.1489:20 415.15015:22 415.16257:16 519.33521:24 675.36017:275 676.33203:78 676.36591:65 677.36853:76 721.34601:20 721.37073:16 277.2298; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 397.13309; C15H25O12; OCCCOC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O) 278.24268; C18H30O2; CCC=CCC=CCC=CCCCCCCCC(O)=O 162.07032; C6H10O5; OCC1OCC(O)C(O)C1(O) 162.05536; C6H10O5; OCC1OCC(O)C(O)C1(O) DGMG 18:3_1840 0 1084 0 4113 0 0 0 0 0 0 0 649 0 1171 0 1459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-1003 AT_LeafStem_Neg 4113 3.61 675.3589 8.75 [M-H]- DGMG 18:3 Top hit was used by considering unique masses. Annotated 3 DGMG Lipids 33 C33H56O14 O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC MPSGDHOYFIUPSO-UHFFFAOYNA-N HMDB=HMDB0041093,FooDB=FDB020975,UNPD=UNPD132332;UNPD170703 675.35889:4113 676.36224:2620 677.3656:1132 85.03218:18 101.02161:27 111.00654:25 185.04047:20 186.03957:24 199.05428:19 217.06404:20 235.09113:21 236.08632:23 245.05771:18 253.09151:23 277.20215:20 277.22833:65 279.2298:20 320.23233:19 348.23395:19 397.13309:340 398.13019:39 398.14725:23 398.16882:30 415.14432:68 416.16315:27 675.36304:128 277.2298; C18H29O2; CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 397.13309; C15H25O12; OCCCOC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O) 278.22995; C18H30O2; O=C(O)CCCCCCCC=CCC=CCCCCC LPC 18:2_1554 1443 498 23428 1876 2167 0 0 0 0 0 0 13425 674 35922 461 0 946 394 7455 0 0 0 3270 0 0 0 0 767 0 18946 577 LE_Ripe_Neg-788 LE_Ripe_Neg 35922 4.56 564.3295 9.52 [M-H]- LysoPC 18:2 Identified by positive Annotated 3 LysoPC Lipids 35 C35H43N5O2 O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC SPJFYYJXNPEZDW-UHFFFAOYNA-N HMDB=HMDB0010386,ChEBI=CHEBI:28733,YMDB=YMDB02212,FooDB=FDB027537;FDB030316,BMDB=BMDB10386,LipidMAPS=LMGP01050035,Urine=HMDB0010386,Feces=HMDB0010386,Serum=HMDB0010386,PlantCyc=CPD-8347,UNPD=UNPD43989 564.32947:35922 565.33282:11331 566.33618:2359 122.9867:20 123.09196:18 129.77275:16 152.98747:18 152.99666:20 168.03482:63 168.045:64 171.10158:18 198.80443:16 224.06892:224 242.07727:88 243.08501:18 279.23193:3034 280.23495:460 280.26151:23 281.23776:57 341.80331:27 467.01999:18 504.30847:2802 504.35172:20 504.53998:21 504.61865:29 505.25644:22 505.31003:584 505.33475:59 506.29819:76 506.33438:62 507.3194:34 508.62338:17 545.01715:20 564.32935:1313 279.2358; C18H31O2; O=C(O)CCCCCCCC=CCC=CCCCCC 60.01715; C2H4O2; O=COC G(8-O-4)FA sulfate_1290 0 0 0 0 8887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-561 AT_Root_Neg 8887 3.95 469.0801 3.67 [M-H]- (2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid Top hit was used but not sure if it's correct or not Annotated 3 Lignols Lignols 20 C20H22O11S O=C(O)C=CC=2C=CC(OC(CO)C(OS(=O)(=O)O)C1=CC=C(O)C(OC)=C1)=C(OC)C=2 DYRUQHNXUJVUOG-UHFFFAOYNA-N ChEBI=CHEBI:91206 469.08014:8887 470.08349:4274 471.08685:1288 134.04129:52 135.03893:20 136.04401:20 149.01567:18 149.02626:24 149.05493:21 149.06427:18 150.02589:42 150.0376:63 151.03215:40 158.54227:23 163.04567:18 165.04401:38 165.05504:234 166.37653:19 179.04465:23 182.03847:20 193.04956:194 194.04462:29 194.05501:44 195.05276:18 195.06343:19 195.07288:43 196.06018:19 239.07439:19 244.99823:36 245.01778:159 246.01071:39 255.11264:18 259.02203:20 260.02496:21 281.99942:19 282.09229:37 283.08795:22 284.09888:22 297.07996:28 341.11145:61 341.12704:20 342.08994:18 342.12:21 391.13544:20 409.59:20 469.08466:912 469.12192:36 341.11145; C19H17O6; 245.01778; C9H9O6S 193.04956; C10H9O4 195.06628; C10H11O4; COC1=CC(=CC=C1O)C(O)CCO 165.05504; C9H9O3 Tanegoside (Not validated)_1610 0 0 697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-681 AC_Root_Neg 697 2.84 583.2044 3.4 [M+FA-H]- Tanegoside Top hit was used by considering unique masses. Annotated 3 Lignols Lignols 26 C26H34O12 OC=1C=CC(=CC=1(OC))C4OCC(C(OC2OC(CO)C(O)C(O)C2(O))C3=CC=C(O)C(OC)=C3)C4(CO) WMABCPOXSNGIJO-UHFFFAOYNA-N KNApSAcK=C00032284,UNPD=UNPD130453;UNPD172106;UNPD177169;UNPD50390 583.20441:2600 584.20776:1166 585.21112:218 165.06506:16 179.06554:38 195.06424:18 196.0632:17 327.1073:27 327.13425:35 328.11688:42 375.14453:209 376.14639:16 537.21301:34 583.20312:54 195.0642; C10H11O4; Guaiacyl 162.05; C6H10O5 (Hex) S(8-8)S hexoside_1597 0 0 0 0 0 0 0 0 0 0 0 0 1599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1787 0 0 ZM_Root_Neg-604 ZM_Root_Neg 1787 3.25 579.209 4.4 [M-H]- (+)-7-epi-Syringaresinol 4'-glucoside Top hit was used by considering unique masses. Annotated 3 Lignols-glycosides Lignols 28 C28H36O13 OC=1C(OC)=CC(=CC=1(OC))C2OCC3C(OCC23)C5=CC(OC)=C(OC4OC(CO)C(O)C(O)C4(O))C(OC)=C5 WEKCEGQSIIQPAQ-UHFFFAOYNA-N HMDB=HMDB0038261,KNApSAcK=C00002632,ChEBI=CHEBI:28603,FooDB=FDB017557,UNPD=UNPD105147;UNPD175047;UNPD202780;UNPD24109;UNPD27609;UNPD63288;UNPD68844;UNPD74711;UNPD83375;UNPD86774 579.20898:1787 580.21233:511 581.21569:297 101.02494:16 166.02708:35 181.04791:16 182.05072:18 209.0873:24 212.99767:17 224.07092:17 353.09531:17 387.11099:19 402.1319:20 403.14078:17 417.15659:291 418.14194:16 418.16983:37 579.14313:16 579.21228:16 181.0479; C9H9O4; http://slideplayer.com/slide/8309835/ 162.05; C6H10O5 (Hex) Flavone base + 3O, 2MeO, O-guaiacylglycerol-Hex_1870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1740 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-761 OS_LeafStem_Neg 1740 3.24 687.1948 4.88 [M-H]- tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 9''-O-beta-D-glucopyranoside confirmed by positive Annotated 3 Lignol & flavone O-glycosides conjugates-Flavone+3O+2MeO Lignols 33 C33H36O16 O=C1C=C(OC2=CC(O)=CC(O)=C12)C=5C=C(OC)C(OC(COC3OC(CO)C(O)C(O)C3(O))C(O)C=4C=CC(O)=C(OC)C=4)=C(OC)C=5 WTKUHKWWAMSHEE-UHFFFAOYNA-N ChEBI=CHEBI:131773,UNPD=UNPD223935 687.19482:1740 688.19817:573 689.20153:248 195.06699:85 314.0463:36 314.05911:16 315.04724:27 329.04446:16 329.06509:165 491.11578:18 511.61713:32 525.14667:86 525.19159:16 526.14032:16 526.15912:35 526.19666:16 685.15363:16 687.16595:24 687.19366:57 329.0652; C17H13O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 Flavone base + 3O, 2MeO, O-MalonylHex, O-guaiacylglycerol_1955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3889 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-839 OS_LeafStem_Neg 3889 3.59 729.2029 5.17 [M-CO2-H]- Tricine-Guaicyl MalonylHex New metabolite was suggested Annotated 3 Lignol & Flavone O-glycosides conjugates-Flavone+3O+2MeO Lignols 36 C36H38O19 COC1=CC(=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)C=C2O1 MNSWSYAAJCOKPC-UHFFFAOYNA-N NA 729.20288:3889 730.20623:1471 731.20959:375 165.05371:25 195.06729:18 196.06766:16 196.07945:17 314.03204:34 314.04465:17 329.0484:17 329.06:43 329.07205:56 329.0838:32 330.05594:16 330.07092:49 331.09137:16 525.14368:346 526.13831:29 526.1496:57 534.12677:34 535.12445:17 617.39435:24 688.18121:16 729.16742:23 729.20441:95 329.06; C17H13O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1; 196.07163; C10H12O4; O=C(O)CCC=1C=CC(O)=C(OC)C=1 204.06073; C8H12O6; O=CCOC1OC(C)C(O)C(O)C1(O) Daidzein_413 0 0 0 0 0 0 1139 2738 459041 0 1156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Daidzein GM_Root_Neg 459041 5.66 253.05063 5.16 [M-H]- Daidzein Standard confirmed Validated 1 Isoflavone O-glycosides-Isoflavone+2O Isoflavone O-glycosides 15 C15H10O4 O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3 ZQSIJRDFPHDXIC-UHFFFAOYSA-N HMDB=HMDB0003312,KNApSAcK=C00009380,ChEBI=CHEBI:28197;CHEBI:77764,T3DB=T3D3964,FooDB=FDB002608,STOFF=STOFF_8458,BMDB=BMDB03312,LipidMAPS=LMPK12050038,Urine=HMDB0003312,Serum=HMDB0003312,PubChem=5281708,PlantCyc=DAIDZEIN,UNPD=UNPD117319 49.99411:18 76.46024:20 77.03476:20 89.03219:20 89.04064:32 91.01706:472 93.03622:35 97.98984:18 104.02759:33 104.71967:31 105.03211:46 109.02506:40 117.0303:82 117.03531:73 118.97256:44 124.16322:18 127.50401:35 132.02151:480 133.02731:490 134.02933:107 135.00896:621 135.02974:20 136.00529:22 141.03362:27 143.05066:32 152.06712:25 153.06534:23 153.06989:61 154.07307:54 160.01633:37 161.01576:33 165.03572:29 167.04747:66 167.05978:20 168.04819:44 168.05771:23 168.06346:22 169.06306:114 169.0713:83 170.06859:64 171.04178:30 172.03806:22 178.94208:24 179.04634:32 180.0564:289 181.06345:131 182.03435:67 182.07526:24 183.04243:63 184.00328:21 195.03621:199 195.04337:586 196.05223:409 197.06287:231 198.05724:21 207.04503:31 208.04565:369 208.05309:665 208.19974:18 209.05292:435 209.06215:376 209.1161:21 209.85518:27 210.03616:53 210.06477:120 211.08188:26 212.04108:21 223.04045:626 223.8914:28 224.04643:1235 225.05473:487 226.02043:20 226.03253:19 226.05707:19 235.80566:25 245.73274:20 251.04456:43 251.8878:37 252.04475:308 252.97458:36 253.04959:20494 253.09097:27 253.10323:21 253.13248:20 253.05063; C15H9O4; O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3 Isoflavone base + 2O_405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18495 0 0 0 0 0 0 0 0 0 OP_Root_Neg-182 OP_Root_Neg 18495 4.27 253.049 5.88 [M-H]- Daidzein isomer A Similar MS/MS to Dadzein Annotated 3 Isoflavone O-glycoside-Isoflavone+2O Isoflavone O-glycosides 15 C15H10O4 O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3 ZQSIJRDFPHDXIC-UHFFFAOYSA-N HMDB=HMDB0003312,KNApSAcK=C00009380,ChEBI=CHEBI:28197;CHEBI:77764,T3DB=T3D3964,FooDB=FDB002608,STOFF=STOFF_8458,BMDB=BMDB03312,LipidMAPS=LMPK12050038,Urine=HMDB0003312,Serum=HMDB0003312,PubChem=5281708,PlantCyc=DAIDZEIN,UNPD=UNPD117319 253.04904:18495 254.05239:4358 255.05575:677 153.02576:20 179.05618:17 195.04102:183 196.04622:16 196.05757:16 197.04405:20 208.05231:16 211.03328:18 223.03613:430 223.04495:162 224.03709:58 224.04384:69 224.06194:17 225.05318:56 225.06149:43 236.0419:37 251.03351:150 251.08954:16 252.03607:18 253.04829:1590 253.049; C15H10O4 223.04495; C14H7O3 195.04102; C13H7O2 30.00334; CH2O; CO 58.00727; C2H2O2; O=COC Formononetin_457 0 0 0 0 0 0 27476 724 0 0 79385 0 0 0 0 0 0 32156 0 0 0 0 0 0 0 0 0 0 0 0 0 Formononetin GU_Root_Neg 79385 4.9 267.06628 6.67 [M-H]- Formononetin Standard confirmed Validated 1 Isoflavone O-glycosides-Isoflavone+1O+1MeO Isoflavone O-glycosides 16 C16H12O4 O=C1C=3C=CC(O)=CC=3(OC=C1C2=CC=C(OC)C=C2) HKQYGTCOTHHOMP-UHFFFAOYSA-N HMDB=HMDB0005808,KNApSAcK=C00002525,ChEBI=CHEBI:18088;CHEBI:77688,FooDB=FDB012219,STOFF=STOFF_8529,BMDB=BMDB05808,LipidMAPS=LMPK12050037,Urine=HMDB0005808,Serum=HMDB0005808,PubChem=5280378,PlantCyc=FORMONONETIN,UNPD=UNPD95557 52.04153:29 52.54263:28 59.37818:23 91.01155:63 91.01849:322 92.01767:18 103.84773:35 104.02427:190 105.033:42 117.03551:23 125.57957:24 132.01985:1634 133.01936:154 133.02684:131 134.02863:26 135.00792:1147 136.0112:137 141.0414:45 144.09218:20 144.53094:18 144.69281:33 147.8242:21 148.19971:29 151.05148:23 163.16757:21 165.77765:24 166.03207:25 167.04855:629 167.06293:88 168.05244:281 169.02753:40 177.94952:21 179.04564:24 180.05504:188 180.06328:49 181.06061:27 182.02827:18 183.04565:21 186.53769:22 186.77277:25 194.04201:33 195.04291:3650 195.62094:21 196.04977:796 196.15826:18 197.05963:80 197.60672:21 204.57565:20 208.05275:1171 209.04262:20 209.05389:95 210.02336:18 210.0509:26 211.91391:21 215.77095:25 216.4437:23 217.42302:25 222.03377:22 222.16194:19 223.03955:4832 223.11551:22 224.04428:1849 224.21913:18 225.03683:43 225.04773:135 226.02559:27 226.06314:18 235.0331:20 242.74333:22 242.88345:20 251.03497:3090 251.08104:24 251.15576:22 252.04108:19574 252.08556:54 252.17838:18 252.80402:24 253.04459:3340 253.06955:21 253.50659:19 254.04659:498 255.05182:44 261.8642:20 262.29913:27 264.28644:30 264.60007:22 267.06512:20180 267.11017:245 267.20798:22 267.06628; C16H11O4 15.02404; CH3; C 29.00153; CHO; CO Isoflavone base + 2O, 1MeO_507 0 0 0 0 0 0 809 0 6071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-396 GM_Root_Neg 6071 3.78 283.0601 5.31 [M-H]- Glycitein Annotation was performed in positive (MS/MS confirmed) Annotated 2 Isoflavone O-glycoside-Isoflavone+2O+1MeO Isoflavone O-glycosides 16 C16H12O5 O=C1C(=COC=2C=C(O)C(OC)=CC1=2)C3=CC=C(O)C=C3 DXYUAIFZCFRPTH-UHFFFAOYSA-N HMDB=HMDB0005781,KNApSAcK=C00009392,ChEBI=CHEBI:34778,FooDB=FDB000698,BMDB=BMDB05781,LipidMAPS=LMPK12050104,Urine=HMDB0005781,Serum=HMDB0005781,PubChem=5317750,UNPD=UNPD175285 283.06006:6071 284.06341:867 285.06677:156 120.01791:18 135.0076:31 158.03508:18 160.01445:22 195.03552:23 211.03381:18 212.04463:45 212.06306:18 239.04207:18 240.04143:18 256.04086:22 268.0383:165 269.0336:18 269.04623:41 270.04172:19 283.02505:19 283.06161:315 15.0233; CH3; C Isoflavone base + 2O, O-Hex_1253 0 0 0 0 0 0 0 1773 5873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-719 GM_Root_Neg 5873 3.77 461.1096 3.66 [M+FA-H]- Daidzin-isomer A Top hit was used by considering unique masses. Annotated 3 Isoflavone O-glycosides-Isoflavone+2O Isoflavone O-glycosides 21 C21H20O9 O=C2C(=COC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=3)C4=CC=C(O)C=C4 KYQZWONCHDNPDP-UHFFFAOYNA-N HMDB=HMDB0033991;HMDB0130491,KNApSAcK=C00002518,ChEBI=CHEBI:42202,DrugBank=DB02115,FooDB=FDB012225,STOFF=STOFF_10059,LipidMAPS=LMPK12050013,PubChem=107971,PlantCyc=CPD-3424,UNPD=UNPD64062;UNPD96737;UNPD228238 461.10965:5873 462.113:1418 463.11636:137 132.01851:19 252.043:69 253.05066:434 254.0457:43 254.06175:20 255.06166:20 265.04449:18 296.10275:20 311.03983:21 415.10452:64 416.09921:19 461.11447:37 253.05066; C15H9O4; O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3 162.0539; C6H10O5; OCC1OCC(O)C(O)C1(O) Isoflavone base + 2O, O-Hex_1247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5737 0 0 0 0 0 0 0 0 0 OP_Root_Neg-863 OP_Root_Neg 5737 3.76 461.1075 5.92 [M+FA-H]- Daidzin isomer B Top hit was used by considering unique masses. Annotated 3 Isoflavone O-glycosides-Isoflavone+2O Isoflavone O-glycosides 21 C21H20O9 O=C2C(=COC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=3)C4=CC=C(O)C=C4 KYQZWONCHDNPDP-UHFFFAOYNA-N HMDB=HMDB0033991;HMDB0130491,KNApSAcK=C00002518,ChEBI=CHEBI:42202,DrugBank=DB02115,FooDB=FDB012225,STOFF=STOFF_10059,LipidMAPS=LMPK12050013,PubChem=107971,PlantCyc=CPD-3424,UNPD=UNPD64062;UNPD96737;UNPD228238 461.10751:5737 462.11086:2166 463.11422:340 225.06026:18 238.0564:20 253.04965:1379 253.14944:18 253.18092:17 254.04913:193 255.05701:45 266.05533:77 266.07199:17 267.05521:17 293.0773:16 295.04956:28 295.05927:78 308.04935:29 325.07339:16 326.0816:18 337.06686:17 357.08432:16 415.09555:81 416.10229:62 417.10193:20 461.10629:41 253.04965; C15H9O4; OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O 162.0459; C6H10O5; OCC1OCC(O)C(O)C1(O) Formononetin-7-O-glucoside_1307 0 0 0 0 0 0 3926 389 0 444 9572 0 0 0 0 0 0 820 0 0 0 0 0 0 0 0 0 0 0 0 0 Formononetin-7-O-glucoside GU_Root_Neg 9572 3.98 475.12459 5.03 [M+FA-H]- Formononetin-7-O-glucoside Standard confirmed Validated 1 Isoflavone O-glycosides-Isoflavone+1O+1MeO Isoflavone O-glycosides 22 C22H22O9 O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=C23)C4=CC=C(OC)C=C4 MGJLSBDCWOSMHL-UHFFFAOYNA-N HMDB=HMDB0033987,KNApSAcK=C00002553,ChEBI=CHEBI:7775,FooDB=FDB012220;FDB031071,LipidMAPS=LMPK12050014,PubChem=442813,PlantCyc=ONONIN,UNPD=UNPD106276;UNPD119884;UNPD33938;UNPD43935;UNPD58116;UNPD86743;UNPD99914 67.23432:20 130.99431:24 146.99286:18 173.58397:31 189.96725:27 191.54292:20 195.03833:25 196.04517:25 197.06313:29 207.05388:24 208.04099:20 222.10794:24 224.05701:28 235.03743:20 252.04149:1572 252.07333:20 253.03131:55 253.04457:306 254.03725:43 254.04968:100 257.31464:20 267.0639:10332 268.06808:2132 268.1843:25 269.06912:308 270.37912:19 283.10254:22 289.09009:32 429.09583:20 429.11865:87 430.11542:42 460.96432:18 475.1235:1276 267.0639; C16H11O4; O=C1C3=CC=C(O)C=C3(OC=C1C2=CC=C(OC)C=C2) 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) Isoflavone base + 1O, 1MeO, O-Pen-Hex_1538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2441 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1353 OP_Root_Neg 2441 3.39 561.1607 5.13 [M-H]- Formononetin-Pen-Hex New metabolite was suggested by considering unique masses. Annotated 3 Isoflavone O-glycoside-Isoflavone+1O+1MeO Isoflavone O-glycosides 27 C27H30O13 COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CC(O)C3O)OC3OC(CO)C(O)C(O)C3O)=C2)C1=O NATAJDBKBAPGCB-UHFFFAOYNA-N NA 561.16071:2441 562.16406:1316 563.16742:475 112.96511:20 137.11681:16 149.04266:34 156.65921:16 167.04788:19 221.44171:20 224.04538:18 225.04974:17 251.03061:50 252.03592:58 252.05606:20 252.06726:17 253.05406:39 267.02914:18 267.06454:946 268.03677:16 268.06696:149 269.03693:16 269.05057:17 269.06888:33 271.42468:17 280.06979:18 307.0527:25 400.10413:23 547.13776:23 559.19971:20 561.15918:50 267.08203; C16H11O4; O=C1C3=CC=C(O)C=C3(OC=C1C2=CC=C(OC)C=C2) Isoflavone base + 1O, 1MeO, O-Hex-Hex_1758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5758 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1637 OP_Root_Neg 5758 3.76 637.1781 4.85 [M+FA-H]- Formononetin 7-O-laminaribioside The structure was suggested by considering unique masses. Annotated 3 Isoflavone O-glycoside-Isoflavone+1O+1MeO Isoflavone O-glycosides 28 C28H32O14 O=C3C(=COC=4C=C(OC2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1(O))C2(O))C=CC3=4)C5=CC=C(OC)C=C5 FIIYLNUSFHWRAF-UHFFFAOYNA-N KNApSAcK=C00010082,LipidMAPS=LMPK12050019 637.1781:5758 638.18145:2467 639.18481:448 87.00594:26 205.63567:32 223.0451:23 237.05267:17 252.04041:98 253.04819:49 267.06512:1308 268.05432:43 268.06461:110 268.07776:76 269.06494:16 270.07703:17 279.0596:24 279.07272:22 282.92059:16 333.07047:17 413.0896:20 559.14404:37 560.15326:17 561.133:16 561.14789:22 577.15149:16 591.15198:42 591.17334:102 591.19775:18 592.16321:20 592.18506:18 593.13953:18 593.1756:16 267.08203; C16H11O4; O=C1C3=CC=C(O)C=C3(OC=C1C2=CC=C(OC)C=C2) Isoflavone base + 1O, 1MeO, O-Hex+C7H12NO_1659 0 0 0 0 0 0 5122 0 0 0 4546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1202 GG_Root_Neg 5122 3.71 600.2084 4.68 [M+FA-H]- formononetin + C13H21NO6 annotation was performed in positive Annotated 3 Isoflavone O-glycoside amines-Isoflavone+1O+1MeO Isoflavone O-glycosides 29 C29H33NO10 COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC4CCNCC4)C(O)C(O)C3O)=CC=C2C1=O PNOLBYVRLYUCIC-UHFFFAOYNA-N NA 600.20844:5122 601.21179:1866 602.21515:271 252.04056:18 266.98386:25 267.06696:316 268.06799:21 268.07803:19 600.1875:39 600.21149:46 267.067; C16H11O4; COC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O Isoflavone base + 1O, 2MeO, O-Hex+C7H12NO_1734 0 0 0 0 0 0 4593 0 0 0 2407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1271 GG_Root_Neg 4593 3.66 630.2195 4.68 [M+FA-H]- afrormosin + C13H21NO6 annotation was performed in positive Annotated 3 Isoflavone O-glycoside amines-Isoflavone+1O+2MeO Isoflavone O-glycosides 30 C30H35NO11 COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC4CCNCC4)C(O)C(O)C3O)=C(OC)C=C2C1=O ZFUBXSYHXUTRFX-UHFFFAOYNA-N NA 630.21948:4593 631.22283:1525 632.22619:230 282.05063:108 297.07571:509 298.07788:20 299.08774:25 630.19135:21 630.22345:102 297.0757; C17H13O5; COC1=CC=C(C=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O Isoflavanone base + 3O, O-Hex_1134 0 0 0 0 0 0 0 0 0 0 0 0 0 687 0 0 0 35410 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-931 MT_Root_Neg 35410 4.55 433.1115 3.56 [M-H]- 3-Glu-3,4',7-trihydroxyisoflavanone MS/MS confirmed Annotated 2 Isoflavanone O-glycosides-Isoflavanone+3O Isoflavanone O-glycosides 21 C21H22O10 OCC1OC(OC2=C(O)C=CC(=C2)C2COC3=C(C=CC(O)=C3)C2=O)C(O)C(O)C1O SHXLURBSILXFRW-UHFFFAOYNA-N NA 433.11151:35410 434.11486:13810 435.11822:2253 89.03278:20 109.02689:19 109.03374:32 116.16184:25 117.03192:65 117.03986:23 119.04998:29 121.02548:20 131.02771:22 133.02982:24 135.00668:226 136.01122:53 136.02083:46 137.02444:151 147.04039:18 149.02341:26 149.99829:22 161.01794:26 164.01085:22 165.01942:172 166.00545:22 166.01752:43 166.02658:23 167.02705:24 167.03622:22 169.06755:35 179.04936:25 183.04317:20 191.03255:19 191.04004:30 197.05762:35 199.06534:19 207.03728:20 208.04764:18 208.05573:26 211.03748:19 211.05826:24 219.03326:20 221.03857:19 225.05077:47 226.02437:43 226.06079:20 238.03262:27 243.05014:19 243.0658:226 244.06955:64 246.06688:36 251.06316:22 253.04939:2260 254.054:409 255.05441:61 271.06241:171 272.06763:51 288.1575:20 327.06339:144 327.07959:59 368.27045:19 385.84143:25 406.48657:24 430.19296:19 433.1116:5077 271.06241; C15H11O5; O=C1C=3C=CC(O)=CC=3(OCC1C=2C=CC(O)=C(O)C=2) 253.04939; C15H9O4; O=C1C=3C=CC(O)=CC=3(OCC1C2=CC=C(O)C=C2) 162.0559; C6H10O5; OCC1OCC(O)C(O)C1(O) Loganic acid (Not validated)_921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50388 0 0 0 0 0 0 0 0 0 OP_Root_Neg-519 OP_Root_Neg 50388 4.7 375.1283 2.77 [M-H]- Loganic acid Sugar loss, CO2 loss and unique m/z Annotated 3 Iridoid glycosides Iridoid glycosides 16 C16H24O10 O=C(O)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C3C2CC(O)C3(C) JNNGEAWILNVFFD-UHFFFAOYNA-N KNApSAcK=C00010604;C00029601;C00033820;C00036652,ChEBI=CHEBI:18052;CHEBI:30632;CHEBI:2261,FooDB=FDB030983,PubChem=5460138;89640,PlantCyc=LOGANATE,UNPD=UNPD106709;UNPD12092;UNPD175126;UNPD179000;UNPD54269;UNPD69059 375.12833:50388 376.13168:10709 377.13504:2158 59.01516:41 65.92133:19 69.0333:178 70.03663:17 71.01178:67 72.01264:21 72.02088:24 85.02522:16 85.03087:33 89.01475:17 89.02151:121 93.03033:20 95.04872:50 99.04012:45 99.04773:53 100.04321:16 101.02119:65 107.04436:29 107.05055:92 109.0684:16 113.02388:239 114.02682:17 114.03233:20 119.03375:76 119.0415:18 123.04395:17 123.08015:16 125.02121:18 133.04367:22 143.0251:23 143.03581:41 151.06982:97 151.07634:201 151.97702:16 152.08128:18 152.08818:17 168.9382:17 169.08598:476 169.1041:18 170.08855:61 170.10306:21 177.05774:20 199.17313:16 213.07585:1332 213.14459:20 214.07892:193 214.10228:19 215.07748:16 215.0986:23 268.19366:21 315.12262:18 374.13214:19 213.0758; C10H13O5; O=C(O)C1=COC(O)C2C1CC(O)C2© 162.0524; C6H10O5; OCC1OCC(O)C(O)C1(O) 43.9718; CO2; O=CO Deoxyloganic acid (Not validated)_871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12655 0 0 0 0 0 0 0 0 0 OP_Root_Neg-464 OP_Root_Neg 12655 4.1 359.1326 3.97 [M-H]- 7-Deoxyloganic acid Sugar loss, CO2 loss and unique m/z Annotated 3 Iridoid glycosides Iridoid glycosides 16 C16H24O9 O=C(O)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C3C2CCC3(C) DSXFHNSGLYXPNG-UHFFFAOYNA-N HMDB=HMDB0037028,KNApSAcK=C00010537;C00036651;C00036663,ChEBI=CHEBI:2260;CHEBI:2314;CHEBI:76844,FooDB=FDB016009,PubChem=51399546;443322,PlantCyc=CPD-9981,UNPD=UNPD165790;UNPD195578;UNPD31541;UNPD57259;UNPD72692;UNPD78944;UNPD89938 359.13257:12655 360.13592:3809 361.13928:468 71.01506:37 87.00391:21 89.01833:24 89.02374:23 93.06776:16 101.02065:53 109.06485:103 117.83308:21 119.03239:40 135.0804:201 136.07922:18 144.03305:16 153.08916:277 154.09135:20 154.22247:16 197.07959:956 198.08063:69 198.09:43 199.08595:16 226.07677:16 359.13095:538 197.0796; C10H13O4; O=C(O)C1=COC(O)C2C1CCC2© 162.0514; C6H10O5; OCC1OCC(O)C(O)C1(O) 43.99; CO2; O=CO Apodanthoside (Not validated)_1011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15715 0 0 0 0 0 0 0 0 0 OP_Root_Neg-610 OP_Root_Neg 15715 4.2 401.1085 3.56 [M-H]- Apodanthoside The structure was used by considering unique masses. Annotated 3 Iridoid glycosides Iridoid glycosides 17 C17H22O11 O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C3C(C=CC23)C(=O)O QXLZMFXGMGPPHW-UHFFFAOYNA-N KNApSAcK=C00029704 401.10849:15715 402.11184:4651 403.1152:784 68.99516:28 94.0364:18 101.02188:316 102.02548:21 105.06973:18 107.05006:17 113.01645:17 113.02287:21 117.02998:25 119.0329:36 119.04697:25 133.02934:23 135.01213:17 135.04039:48 136.052:47 137.02202:377 138.02344:23 149.05344:20 150.0668:35 151.03455:17 162.02434:23 163.03503:16 163.04279:44 177.05309:137 191.05344:16 193.05093:34 194.05783:20 195.06432:238 195.56453:20 196.06943:44 197.07436:17 207.02872:33 209.07104:21 220.29869:20 221.04202:41 221.04866:16 225.66847:17 239.04349:17 239.05833:170 269.10043:18 299.07236:47 349.90076:18 239.0583; C11H11O6; COC(=O)C1=COC(O)C2C(C=CC12)C(O)=O 162.0524; C6H10O5; OCC1OCC(O)C(O)C1(O) 43.9718; CO2; O=CO 58.0423; C3H6O; OC(C)C Geniposide_1140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1866 0 0 0 0 0 0 0 0 0 Geniposide OP_Root_Neg 1866 3.27 433.13515 3.42 [M+FA-H]- Geniposide Sugar loss and unique m/z, standard confirmed Validated 1 Iridoid glycosides Iridoid glycosides 17 C17H24O10 O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C3C(=CCC23)CO IBFYXTRXDNAPMM-UHFFFAOYNA-N KNApSAcK=C00000320,ChEBI=CHEBI:5299,UNPD=UNPD120048;UNPD31081;UNPD211005 101.02484:318 123.04576:577 141.75471:21 143.02881:27 143.06964:20 147.04102:18 207.06732:173 208.05588:31 208.06734:20 225.07611:2616 225.97479:18 226.07721:270 240.5228:33 244.38074:18 387.11661:94 387.13361:143 388.12622:57 433.13364:756 225.0761; C11H13O5; O=C(OC)C1=COC(O)C2C(=CCC12)CO 162.0575; C6H10O5; OCC1OCC(O)C(O)C1(O) Loganin_1155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6491 0 0 0 0 0 0 0 0 0 Loganin OP_Root_Neg 6491 3.81 435.1508 3.36 [M+FA-H]- Loganin Standard confirmed Validated 3 Iridoid glycosides Iridoid glycosides 17 C17H26O10 O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C3C2CC(O)C3(C) AMBQHHVBBHTQBF-UHFFFAOYNA-N KNApSAcK=C00003088;C00035981,ChEBI=CHEBI:15771,FooDB=FDB030984,NANPDB=NANPDB_2194,LipidMAPS=LMPR0102070001,PubChem=354446;87691,PlantCyc=LOGANIN,UNPD=UNPD119978;UNPD133037;UNPD159514;UNPD16030;UNPD165097;UNPD30781;UNPD56053;UNPD71317 101.02396:166 127.03812:151 128.03459:20 209.08478:41 221.41432:18 227.08939:837 227.10835:22 228.08833:47 228.09578:56 229.09831:38 359.11166:22 389.13647:93 389.16302:24 390.15408:20 435.14886:2512 227.0894; C11H15O5; O=C(OC)C1=COC(O)C2C1CC(O)C2© 162.0471; C6H10O5; OCC1OCC(O)C(O)C1(O) Tryptophan_265 1865 1362 995 1093 601 9827 3479 1670 1510 1438 1683 5660 9538 975 7159 2112 1112 9278 11423 7368 4004 0 1348 8125 677 2818 10681 1026 2313 952 426 MT_Seed_Neg-80 MT_Seed_Neg 11423 4.06 203.0788 2.8 [M-H]- Tryptophan Standard confirmed Validated 1 Indolyl carboxylic acids and derivatives Indole and derivatives 11 C11H12N2O2 O=C(O)C(N)CC2=CNC1=CC=CC=C12 QIVBCDIJIAJPQS-UHFFFAOYNA-N HMDB=HMDB0000929;HMDB0013609;HMDB0030396,KNApSAcK=C00001396,ChEBI=CHEBI:16296;CHEBI:16828;CHEBI:27897;CHEBI:32702;CHEBI:32704;CHEBI:32716;CHEBI:32717;CHEBI:32727;CHEBI:32728;CHEBI:57719;CHEBI:57912;CHEBI:64554,DrugBank=DB00150,SMPDB=PW_C000741,YMDB=YMDB00126;YMDB00998,T3DB=T3D4369,FooDB=FDB002250;FDB002251;FDB029595,NANPDB=NANPDB_3851,STOFF=STOFF_8693,BMDB=BMDB00929,Urine=HMDB0000929;HMDB0030396,Saliva=HMDB0000929,Feces=HMDB0000929,ECMDB=ECMDB00929,CSF=HMDB0000929,Serum=HMDB0000929;HMDB0013609,PubChem=6923516;9060;6305;1148,PlantCyc=D-TRYPTOPHAN;TRP,UNPD=UNPD149555;UNPD173611 203.08171:11423 204.08506:1622 205.08842:211 74.02341:70 99.91754:26 116.0498:143 159.09552:24 203.08154:329 159.0955; C10H11N2 CO2 loss Indole + 1O, 1carboxy, O-Hex_770 0 0 0 558 4663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-388 AT_Root_Neg 4663 3.67 338.0879 2.31 [M-H]- 6-hydroxyindole-3-carboxylic acid beta-D-glucopyranosyl ester Fourth hit was used by considering the unique masses. Annotated 3 Indole and derivatives Indole and derivatives 15 C15H17NO8 O=C(OC1OC(CO)C(O)C(O)C1(O))C3=CNC2=CC(O)=CC=C23 VZZSVZUINKFSIE-UHFFFAOYNA-N KNApSAcK=C00007575,ChEBI=CHEBI:65026 338.08789:4663 339.09124:894 340.0946:229 101.02402:19 131.03741:84 132.04527:148 133.05013:27 134.04568:42 134.05647:28 175.02036:22 175.02995:24 176.03531:404 177.03754:49 338.08469:18 338.10806:21 338.12238:18 176.0353; C9H6NO3; OC(=O)C1=CNC2=CC(O)=CC=C12 131.03741; C8H5NO; OC=1C=CC=2C=CNC=2(C=1) 162.04938; C6H10O5; OCC1OCC(O)C(O)C1(O) 43.99004; CO2; O=CO Hydroxyferulic acid _282 0 0 0 0 0 10940 49803 0 0 9072 17296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-201 GG_Root_Neg 49803 4.7 209.0447 3.07 [M-H]- 3-(3,4-Dihydroxy-5-methoxy)-2-propenoic acid Second hit was used by considering unique masses. Not sure. Annotated 3 Hydroxyferulic acid and derivatives Hydroxyferulic acid and derivatives 10 C10H10O5 O=C(O)C=CC1=CC(O)=C(O)C(OC)=C1 YFXWTVLDSKSYLW-UHFFFAOYSA-N HMDB=HMDB0035484;HMDB0127490,KNApSAcK=C00007336,ChEBI=CHEBI:2069;CHEBI:20582,FooDB=FDB014170,PubChem=54740354;446834,PlantCyc=5-HYDROXY-FERULIC-ACID,UNPD=UNPD119265;UNPD141439 209.04468:49803 210.04803:6756 211.05139:697 50.67607:19 59.01213:74 93.03177:133 119.04739:103 119.05391:28 121.06382:894 122.07042:27 147.03993:38 147.0518:19 147.56569:21 165.05441:7993 166.05759:807 167.06035:39 182.0481:19 209.04343:155 209.04343; C10H9O5; O=C(O)C(=O)CC=1C=CC(O)=C(OC)C=1 165.05441; C9H9O3; O=CCC=1C=CC(O)=C(OC)C=1 43.98902; CO2; O=CO Coumaroyl + C6H9O8 (isomer of 844, 845, 846)_843 0 0 0 0 0 0 0 5925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364 0 0 0 0 0 0 GM_LeafStem_Neg-431 GM_LeafStem_Neg 5925 3.77 355.0651 2.69 [M-H]- UNPD154742 Top 10 hit was used by considering unique masses. Isomer among 843-846 Annotated 3 Glucuronic acid derivatives Glucuronic acid derivatives 15 C15H16O10 O=C(OC(C(=O)O)C(O)C(O)C(O)C(=O)O)C=CC1=CC=C(O)C=C1 LWEUFDJHDOPWFE-UHFFFAOYNA-N UNPD=UNPD154742;UNPD95162 355.06506:5925 356.06841:857 357.07177:200 85.02713:166 86.03171:23 119.0511:19 129.01942:20 147.02779:40 191.00525:28 191.01857:169 192.01717:20 209.03049:149 337.04849:24 355.08371:24 209.02591; C6H9O8; O=C(O)C(O)C(O)C(O)C(O)C(=O)O 191.0183; C6H7O7; O=C(O)C(O)CC(O)C(O)C(=O)O 146.02992; C9H6O2; O=CC=CC1=CC=C(O)C=C1 Coumaroyl + C6H9O8 (isomer of 843, 844, 846)_845 0 0 0 0 0 0 0 14207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112 GM_LeafStem_Neg-433 GM_LeafStem_Neg 14207 4.15 355.0656 2.82 [M-H]- UNPD154742 Top 10 hit was used by considering unique masses. Isomer among 843-846 Annotated 3 Glucuronic acid derivatives Glucuronic acid derivatives 15 C15H16O10 O=C(OC(C(=O)O)C(O)C(O)C(O)C(=O)O)C=CC1=CC=C(O)C=C1 LWEUFDJHDOPWFE-UHFFFAOYNA-N UNPD=UNPD154742;UNPD95162 355.06561:14207 356.06896:2085 357.07232:310 85.02871:268 119.04842:39 129.01674:43 147.024:82 163.02731:21 163.04243:76 164.03448:18 173.00345:20 191.0195:431 192.01588:19 209.03149:221 210.02386:18 222.08287:20 325.46634:21 337.04312:20 355.05328:63 209.02591; C6H9O8; O=C(O)C(O)C(O)C(O)C(O)C(=O)O 191.0183; C6H7O7; O=C(O)C(O)CC(O)C(O)C(=O)O 146.02992; C9H6O2; O=CC=CC1=CC=C(O)C=C1 Coumaroyl + C6H9O8 (isomer of 843, 845, 846)_844 0 0 0 0 0 3089 0 13129 0 2386 0 0 0 0 0 0 0 457 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-432 GM_LeafStem_Neg 13129 4.12 355.0656 2.98 [M-H]- UNPD154742 Top 10 hit was used by considering unique masses. Isomer among 843-846 Annotated 3 Glucuronic acid derivatives Glucuronic acid derivatives 15 C15H16O10 O=C(OC(C(=O)O)C(O)C(O)C(O)C(=O)O)C=CC1=CC=C(O)C=C1 LWEUFDJHDOPWFE-UHFFFAOYNA-N UNPD=UNPD154742;UNPD95162 355.06555:13129 356.0689:2193 357.07226:318 59.01061:20 71.01791:21 75.00852:32 85.02673:266 87.00955:22 89.02021:18 111.00757:21 129.01314:18 147.0285:20 147.03412:18 163.03717:18 191.01794:221 191.03255:27 192.02731:19 209.03046:552 211.03871:18 310.10928:19 355.05554:38 355.06677:23 209.02591; C6H9O8; O=C(O)C(O)C(O)C(O)C(O)C(=O)O 191.0183; C6H7O7; O=C(O)C(O)CC(O)C(O)C(=O)O 146.02992; C9H6O2; O=CC=CC1=CC=C(O)C=C1 Coumaroyl + C6H9O8 (isomer of 843, 844, 845)_846 0 0 0 0 0 0 0 6653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-434 GM_LeafStem_Neg 6653 3.82 355.066 3.11 [M-H]- UNPD154742 Top 10 hit was used by considering unique masses. Isomer among 843-846 Annotated 3 Glucuronic acid derivatives Glucuronic acid derivatives 15 C15H16O10 O=C(OC(C(=O)O)C(O)C(O)C(O)C(=O)O)C=CC1=CC=C(O)C=C1 LWEUFDJHDOPWFE-UHFFFAOYNA-N UNPD=UNPD154742;UNPD95162 355.06601:6653 356.06936:915 357.07272:142 55.01778:19 85.02576:18 85.0302:20 129.01379:19 145.03328:19 147.02756:68 191.01965:116 200.17821:18 209.03157:296 210.02789:39 211.03433:18 337.05573:23 355.06494:40 209.02591; C6H9O8; O=C(O)C(O)C(O)C(O)C(O)C(=O)O 191.0183; C6H7O7; O=C(O)C(O)CC(O)C(O)C(=O)O 146.02992; C9H6O2; O=CC=CC1=CC=C(O)C=C1 (Methylsulfinyl)butyl glucosinolate_1157 0 0 0 93115 8701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-597 AT_LeafStem_Neg 93115 4.97 436.0397 1.74 [M-H]- Glucoraphanin CH4OS neutral loss is monitored Annotated 3 Glucosinolates Glucosinolates 12 C12H23NO10S3 O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) GMMLNKINDDUDCF-UHFFFAOYNA-N HMDB=HMDB0038404,KNApSAcK=C00007545,ChEBI=CHEBI:5415;CHEBI:79311,FooDB=FDB017756;FDB030513,PubChem=9548633,PlantCyc=CPDQT-280,UNPD=UNPD150254;UNPD171788;UNPD49654;UNPD209602;UNPD211705 436.03973:93115 437.04308:37404 438.04644:25541 51.68094:18 56.12837:18 74.9906:143 74.99519:43 75.99988:19 79.95592:87 85.03085:20 85.03549:22 95.95085:860 96.95938:2879 97.94296:21 97.95398:38 97.9594:23 98.95238:66 98.95845:100 101.01855:38 111.6759:18 113.02194:18 113.78236:40 115.02494:22 117.01738:28 119.03989:20 127.18919:19 128.93459:24 130.02466:30 130.93515:18 138.961:18 138.97203:22 145.05579:22 146.02444:25 160.83498:26 163.06189:52 168.97969:24 175.99605:18 177.011:46 177.02553:22 178.01749:1384 179.00941:39 179.02071:35 180.00812:23 180.02403:46 193.0139:18 194.02068:25 194.03619:110 195.02487:79 195.03366:59 195.05165:20 204.00948:20 209.34036:25 211.97864:29 219.03448:18 219.54845:18 225.97748:42 227.03589:22 230.59731:25 231.88545:27 237.02063:18 239.96785:23 242.98309:111 243.98257:22 258.02402:22 258.99997:24 259.01828:28 259.0304:45 260.00821:22 260.02499:20 272.96451:22 274.98428:18 274.99802:81 275.98792:27 275.99683:26 276.98199:23 277.815:29 290.97165:19 290.99557:23 298.0708:20 353.79425:18 372.04385:1881 373.01871:20 373.03906:142 373.06241:79 374.04181:125 374.06076:21 375.04486:37 376.03641:23 379.42505:20 391.01248:18 396.00119:24 401.77536:20 421.01541:67 421.05438:21 423.00702:36 423.02365:23 425.73257:19 435.9686:20 436.03958:6409 436.07761:33 96.9594; HSO4; O=S(=O)(O)O 63.9957; CH4OS; O=SC (Methylsulfanyl)butyl glucosinolate_1082 0 0 0 1756 1932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4-Methylthiobutyl glucosinolate AT_Root_Neg 1932 3.29 420.04622 2.87 [M-H]- Glucoerucin Other fragment ions except for HSO4 are hard to be monitored. Annotated 3 Glucosinolates Glucosinolates 12 C12H23NO9S3 O=S(=O)(O)ON=C(CCCCSC)SC1OC(CO)C(O)C(O)C1(O) GKUMMDFLKGFCKH-UHFFFAOYNA-N HMDB=HMDB0038403,KNApSAcK=C00007344,ChEBI=CHEBI:5404;CHEBI:79325,FooDB=FDB017755;FDB030514,PubChem=9548894;656539;656538,PlantCyc=CPDQT-281,UNPD=UNPD141240;UNPD175066;UNPD178225;UNPD207710;UNPD24587;UNPD78799;UNPD213685;UNPD219909 59.01699:25 60.01363:21 63.96022:18 64.96636:24 66.32666:18 71.00953:36 71.01469:31 73.19408:21 74.98973:961 76.98587:85 77.98413:23 79.95393:150 79.95912:191 80.96027:20 81.95299:21 85.02724:116 86.03452:22 89.02185:45 90.02655:18 90.9857:41 95.95156:2280 96.80618:31 96.95954:7044 96.99644:22 97.02737:26 97.06474:24 97.94132:26 97.94789:60 97.9564:23 97.96494:19 98.0357:37 98.94888:50 98.95473:252 98.9669:19 99.0447:22 101.02357:132 113.02061:52 114.93415:19 119.0317:105 119.04453:29 123.01122:18 125.02916:25 127.9214:140 128.93321:81 130.03142:21 133.08752:18 137.981:20 138.07053:23 138.95984:23 138.97119:261 143.08572:21 145.04811:85 161.03937:52 163.019:48 163.02533:29 163.05687:23 163.14754:18 163.24261:34 168.98505:62 178.03619:616 179.03053:49 179.04422:25 180.03021:21 180.03914:33 180.98596:35 181.97974:22 189.0463:18 195.03214:348 196.03358:30 196.043:22 196.99179:90 197.02417:67 198.98174:34 198.9906:70 208.73035:24 224.0023:44 225.3716:20 226.011:23 226.98264:93 226.99663:18 227.02071:29 228.01721:20 228.98441:42 228.99905:78 229.99289:21 241.00352:447 241.99631:27 242.01138:132 242.024:23 242.97229:18 243.33644:18 244.0094:27 257.99387:20 259.013:742 260.00638:25 260.02017:22 261.0199:77 274.98541:271 274.99747:191 275.98914:21 276.98386:30 278.2439:42 303.94223:20 340.09323:81 341.0867:24 342.08813:19 343.34436:18 349.47531:24 357.94281:26 374.36975:24 394.09378:38 419.72983:18 420.04535:12551 420.10333:38 420.14874:21 96.9595; HSO4; O=S(=O)(O)O (Methylsulfinyl)pentyl glucosinolate_1216 0 0 0 4990 905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-635 AT_LeafStem_Neg 4990 3.7 450.0577 1.93 [M-H]- Glucoalyssin CH4OS neutral loss is monitored Annotated 3 Glucosinolates Glucosinolates 13 C13H25NO10S3 O=S(C)CCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) HUCGRJSHMZWRQQ-UHFFFAOYNA-N KNApSAcK=C00007345,ChEBI=CHEBI:5395,FooDB=FDB001609;FDB030577,PubChem=9548645,PlantCyc=CPDQT-284,UNPD=UNPD130631;UNPD134923;UNPD164301;UNPD207712;UNPD215744;UNPD217881 450.05771:4990 451.06106:1396 452.06442:673 74.98888:37 79.95714:25 80.96585:18 95.95021:38 96.95947:167 96.96828:65 129.92261:24 138.96808:22 386.04099:21 386.05496:20 450.05759:361 96.9595; HSO4; O=S(=O)(O)O 63.9957; CH4OS; O=SC 4-Methylpentyl glucosinolate_1021 0 0 0 1397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-548 AT_LeafStem_Neg 1397 3.15 402.0898 3.85 [M-H]- 4-Methylpentyl glucosinolate Acylchain is not defined accurately Annotated 3 Glucosinolates Glucosinolates 13 C13H25NO9S2 O=S(=O)(O)ON=C(CCCC(C)C)SC1OC(CO)C(O)C(O)C1(O) PVFJQLBPPQHTLU-UHFFFAOYNA-N HMDB=HMDB0038420,KNApSAcK=C00007828,FooDB=FDB017778,UNPD=UNPD15268;UNPD208536;UNPD211703 402.08984:1397 403.09319:585 404.09655:376 71.05647:22 74.9932:37 88.01478:18 96.95853:49 135.05028:20 274.99829:19 402.08603:36 96.9585; HSO4; O=S(=O)(O)O (Methylsulfinyl)hexyl glucosinolate_1279 0 0 0 1885 1224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-664 AT_LeafStem_Neg 1885 3.28 464.0702 2.22 [M-H]- Glucohesperin The structure was suggested by considering unique masses Annotated 3 Glucosinolates Glucosinolates 14 C14H27NO10S3 O=S(C)CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) OOGAQHVYHLPICD-UHFFFAOYNA-N HMDB=HMDB0038410,KNApSAcK=C00007348,FooDB=FDB017764;FDB030602,PubChem=90657835,PlantCyc=CPDQT-288,UNPD=UNPD130325;UNPD208500;UNPD218024 464.07019:1885 465.07354:517 466.0769:339 96.95573:23 101.02025:20 160.01233:20 195.02805:20 243.0598:20 260.01712:21 271.01743:20 287.05228:21 288.06235:20 305.05774:19 402.064:43 425.90018:22 449.04977:18 449.11826:20 464.06189:103 464.07922:38 96.9593; HSO4; O=S(=O)(O)O 61.9979; CH2OS; O=SC (Methylsulfinyl)heptyl glucosinolate_1333 0 0 0 24281 22968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-698 AT_LeafStem_Neg 24281 4.39 478.0852 2.59 [M-H]- Glucoibarin CH4OS neutral loss is monitored Annotated 3 Glucosinolates Glucosinolates 15 C15H29NO10S3 O=S(C)CCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) LQZALQLZOQQFGM-UHFFFAOYNA-N KNApSAcK=C00007352,ChEBI=CHEBI:132553,FooDB=FDB030624,PubChem=44237203,PlantCyc=CPDQT-295,UNPD=UNPD68576 478.08517:24281 479.08852:8416 480.09188:4895 74.98539:36 74.98968:50 79.9519:21 95.94758:40 95.95252:128 96.95854:459 98.94971:20 113.92999:24 119.98043:35 154.28543:18 178.00896:24 182.95525:20 188.07257:18 195.02919:18 202.18225:18 204.06583:20 206.07027:23 209.91484:18 218.04889:20 218.05978:20 220.06596:37 227.03368:41 241.05457:18 252.03973:20 259.00583:20 274.99234:53 275.00095:31 275.98984:18 290.97815:21 330.86102:40 414.09094:413 415.06348:22 415.09332:113 416.0936:38 417.0791:18 417.11191:26 466.04568:30 478.08508:1885 478.1394:18 96.9585; HSO4; O=S(=O)(O)O 63.9941; CH4OS; O=SC (Methylsulfanyl)heptyl glucosinolate_1262 0 0 0 864 62203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-533 AT_Root_Neg 62203 4.79 462.0931 4.7 [M-H]- 7-methylthioheptyl glucosinolate Other fragment ions except for HSO4 are hard to be monitored. Annotated 3 Glucosinolates Glucosinolates 15 C15H29NO9S3 O=S(=O)(O)ON=C(CCCCCCCSC)SC1OC(CO)C(O)C(O)C1(O) SJHVRBSHKTUXLG-UHFFFAOYNA-N KNApSAcK=C00007353,ChEBI=CHEBI:80988,FooDB=FDB030625,PubChem=46173876;44237368,PlantCyc=CPDQT-296,UNPD=UNPD182291;UNPD34303;UNPD228751 462.09308:62203 463.09643:31381 464.09979:18614 72.13255:21 74.99215:245 75.98807:25 76.98764:45 79.95708:66 85.02818:20 86.03212:37 89.02096:18 89.02594:18 95.95101:562 96.69476:18 96.95927:2210 97.94768:18 98.94799:20 98.95515:41 98.96524:18 99.00895:37 101.02843:21 113.03002:20 119.03178:18 123.01215:21 138.96832:19 138.98042:19 146.04675:24 163.06316:21 180.52293:32 185.64189:45 195.03214:25 197.03186:44 203.54726:20 205.07341:22 206.06937:18 220.07693:18 220.08743:71 220.0968:18 220.45488:27 225.02724:18 228.01848:19 239.02992:20 242.00316:22 252.76277:20 259.00946:151 260.00107:48 261.01654:26 265.61615:23 266.03098:21 266.04184:21 268.04639:20 269.03024:74 270.0351:19 270.04758:18 274.97177:21 274.98117:23 276.98294:30 276.9931:19 284.05423:18 443.21915:27 462.09109:5676 462.13791:20 96.9593; HSO4; O=S(=O)(O)O 195.0324; C6H11O5S Indolylmethyl glucosinolate_1188 0 0 0 31901 13161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-615 AT_LeafStem_Neg 31901 4.5 447.053 3.11 [M-H]- Glucobrassicin Fragment ions are hard to be monitored in indole-glucosinolates Annotated 3 Glucosinolates Glucosinolates 16 C16H20N2O9S2 O=S(=O)(O)ON=C(CC2=CNC1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O) DNDNWOWHUWNBCK-UHFFFAOYNA-N HMDB=HMDB0030243,KNApSAcK=C00000125,ChEBI=CHEBI:29028;CHEBI:24796;CHEBI:64962,FooDB=FDB002066,PubChem=9601101;6325229;656506,PlantCyc=CPD-1863,UNPD=UNPD151745;UNPD195625;UNPD208422;UNPD25551;UNPD25922;UNPD4292;UNPD218007;UNPD222056;UNPD230529 447.05298:31901 448.05633:19197 449.05969:8938 73.53911:23 74.99175:141 79.95653:18 95.95216:470 96.95922:879 97.73943:18 97.94796:28 98.9598:67 116.05461:18 121.95592:25 128.9343:23 138.97345:39 146.05255:20 168.9859:19 172.062:24 173.0143:19 195.02837:21 195.03828:38 196.03535:20 205.04375:36 206.04169:20 245.95628:18 250.99965:18 253.98808:73 259.00336:35 259.0116:27 259.02866:25 260.00989:18 274.99149:39 275.99673:18 290.9791:18 290.99194:20 346.58801:19 368.11288:24 447.05215:3184 96.9592; HSO4; O=S(=O)(O)O (Methylsulfinyl)octyl glucosinolate_1371 0 0 0 133347 167498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-643 AT_Root_Neg 167498 5.22 492.1028 3.03 [M-H]- Glucohirsutin CH4OS neutral loss is monitored Annotated 3 Glucosinolates Glucosinolates 16 C16H31NO10S3 O=S(C)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) GPMDJOOLATZDQL-UHFFFAOYNA-N KNApSAcK=C00007355,ChEBI=CHEBI:80998,FooDB=FDB001610,PubChem=44237257,PlantCyc=CPDQT-299,UNPD=UNPD74920 492.10281:167498 493.10616:76203 494.10952:43316 72.99127:25 74.98929:160 75.9947:33 76.98792:39 79.95751:205 87.0111:18 89.02179:19 95.57395:21 95.95197:1689 96.95972:4216 97.0292:38 97.50583:19 97.94783:177 97.96783:30 98.95484:130 98.96765:20 101.0218:44 106.9685:19 119.02937:23 119.04:44 121.01881:20 127.91744:20 127.92321:18 128.92946:67 129.02055:18 135.60068:31 135.96867:30 135.97485:43 138.96716:57 143.66037:23 145.04825:55 145.054:42 153.53447:18 154.13222:19 161.04169:18 162.04849:27 163.06958:20 166.95937:18 168.94698:41 170.93898:20 170.99789:23 171.08447:37 186.09825:88 194.9884:20 195.03105:187 198.03352:19 198.98662:18 202.07217:19 202.09036:18 204.19078:18 205.06995:18 206.05083:18 209.50305:25 217.06381:20 218.08881:18 220.06267:23 222.17732:21 226.95348:33 227.024:112 227.992:22 228.14384:24 232.06438:20 233.07605:58 234.08073:1439 234.10962:21 235.04456:20 235.07193:51 235.08417:208 236.04968:29 236.06215:18 236.08667:20 238.02377:18 241.00058:23 241.01727:21 245.81267:24 250.09131:60 250.91855:18 252.10011:25 252.53455:20 258.81125:20 259.01175:215 259.03235:20 261.00256:20 261.02133:22 266.05655:65 267.04758:18 273.97852:27 274.98758:99 275.00687:19 275.98969:22 286.44055:18 290.98434:82 290.996:54 291.00824:20 291.97906:18 291.99426:19 292.11282:22 299.03714:28 299.05212:96 300.04956:76 304.50897:20 312.71301:22 316.06876:20 376.2038:20 376.52777:23 401.85699:18 428.10629:3399 429.10797:834 429.13513:97 429.87885:18 430.10461:489 430.13367:18 431.0914:24 431.11053:127 452.99527:22 457.84491:32 460.06799:19 470.04636:20 475.08688:19 477.07925:184 478.08722:98 480.07797:19 482.6217:19 491.10211:18 492.10324:13086 492.15787:80 96.9597; HSO4; O=S(=O)(O)O 195.0324; C6H11O5S 63.997; CH4OS; O=SC (Methylsulfonyl)octyl glucosinolate_1415 0 0 0 1599 1276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-702 AT_LeafStem_Neg 1599 3.2 508.0984 3.32 [M-H]- 8-(Methylsulfonyl)octyl glucosinolate Other fragment ions except for HSO4 are hard to be monitored. Annotated 3 Glucosinolates Glucosinolates 16 C16H31NO11S3 O=S(=O)(O)ON=C(CCCCCCCCS(=O)(=O)C)SC1OC(CO)C(O)C(O)C1(O) OZKVQSNRAFPWMK-UHFFFAOYNA-N KNApSAcK=C00007839,UNPD=UNPD190974 508.09845:1276 509.1018:422 510.10516:358 95.94695:18 96.95832:20 96.96706:21 103.98185:18 240.99689:18 345.98837:18 508.09933:127 508.14023:19 96.9671; HSO4; O=S(=O)(O)O Nonyl glucosinolate_1177 0 0 0 491 1488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-498 AT_Root_Neg 1488 3.17 444.1408 5.98 [M-H]- 1-S-[1-(Sulfooxyimino)decyl]-1-thio-beta-D-glucopyranose The metabolite was predicted by considering unique masses and plant tissue. Annotated 3 Glucosinolates Glucosinolates 16 C16H31NO9S2 CCCCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O XDRONYWVTYLXRW-URUUWQEUSA-N NA 444.14081:1488 445.14416:641 446.14752:369 96.96201:69 444.14066:113 96.96201; HO4S; O=S(=O)(O)O (Methylsulfanyl)octyl glucosinolate_1314 0 0 0 1700 225849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-571 AT_Root_Neg 225849 5.35 476.1067 5.31 [M-H]- 8-methylthiooctyl glucosinolate Other fragment ions except for HSO4 are hard to be monitored. Annotated 3 Glucosinolates Glucosinolates 16 C16H31NO9S3 O=S(=O)(O)ON=C(CCCCCCCCSC)SC1OC(CO)C(O)C(O)C1(O) CWOJBEDMJKZKAB-UHFFFAOYNA-N KNApSAcK=C00007356,ChEBI=CHEBI:80989,FooDB=FDB030633,PubChem=46173877;44237373,PlantCyc=CPDQT-300,UNPD=UNPD58616 476.10672:225849 477.11007:113248 478.11343:63557 57.03402:19 59.01075:30 71.01094:69 71.01661:24 72.3062:18 74.9902:648 75.99293:54 76.98685:44 79.95497:150 79.96069:50 80.96516:20 82.95964:20 84.13946:18 85.02405:54 85.0284:139 89.02162:36 89.02752:32 90.02554:24 91.02924:39 95.95139:2285 96.95908:7252 97.94727:19 97.95415:19 97.96223:38 98.9529:240 98.96056:86 101.22537:18 102.02702:21 111.92456:37 117.01547:20 117.99889:19 119.02709:30 120.04079:23 124.01254:20 125.60446:21 127.91499:23 127.92262:33 128.92328:19 128.92929:39 129.91531:18 138.9651:68 138.97855:39 139.96759:22 145.04945:74 145.05411:41 154.94429:20 161.01978:20 161.97768:20 162.04164:24 163.06281:28 187.64046:19 188.24754:18 189.95592:29 192.98665:23 195.02232:63 195.03244:348 196.03462:50 197.03142:32 197.04149:22 198.98528:30 198.9942:21 199.92203:18 207.99031:20 219.0862:66 219.10092:21 221.60576:23 225.7421:20 227.00896:56 227.02005:59 229.51297:18 234.09662:440 234.58578:19 235.0903:39 235.10681:40 235.72638:23 236.0869:18 239.63945:18 241.00255:251 242.00371:19 242.64108:23 245.30577:23 248.56059:22 253.07001:19 255.04344:20 256.06506:20 258.9993:87 259.0137:521 259.03268:21 260.01276:96 260.02527:19 271.24487:27 272.96848:21 274.99359:318 275.98825:23 275.9989:43 276.99094:95 280.07001:41 282.06931:28 283.04315:43 283.0574:109 285.0481:18 290.98987:20 291.99249:18 298.09262:20 310.20496:36 314.23685:27 314.69998:18 316.05905:20 322.64178:18 323.00214:28 344.31235:20 371.15866:20 372.59244:26 382.52768:18 394.01941:27 397.1521:21 404.21283:19 417.49973:18 444.34302:19 445.36343:39 447.74741:22 467.74307:30 467.82291:19 475.9108:18 475.97476:19 476.1062:20570 476.16791:159 476.21509:18 96.9591; HSO4; O=S(=O)(O)O 195.0324; C6H11O5S Indolylmethyl glucosinolate + 1MeO_1318 0 0 0 5962 41653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-580 AT_Root_Neg 41653 4.62 477.0631 3.52 [M-H]- 4-Methoxyglucobrassicin Primary alchol loss is not monitored in methoxyindole (C-O-benzene) moiety Annotated 3 Glucosinolates Glucosinolates 17 C17H22N2O10S2 O=S(=O)(O)ON=C(CC2=CNC1=CC=CC(OC)=C12)SC3OC(CO)C(O)C(O)C3(O) IIAGSABLXRZUSE-UHFFFAOYNA-N KNApSAcK=C00000128,ChEBI=CHEBI:1890;CHEBI:62725,FooDB=FDB017767,PubChem=49859627;9548646,PlantCyc=4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE,UNPD=UNPD109926;UNPD177842;UNPD86972;UNPD95223;UNPD211679;UNPD219952 477.06314:41653 478.06649:19842 479.06985:8924 74.99147:179 79.9535:47 79.96037:18 80.96557:21 85.03209:20 89.0294:33 95.95186:228 96.21025:25 96.95987:1393 97.94727:21 97.95874:18 98.95349:25 98.96033:58 117.022:24 127.92754:38 128.92725:18 138.96368:19 195.02695:42 201.03064:24 203.07957:27 227.03549:18 236.06451:49 237.05605:20 237.76344:20 247.30125:24 249.10191:35 259.00836:20 259.01956:40 274.9899:60 275.9921:23 276.97284:21 283.005:22 477.0181:43 477.06195:2701 477.13742:21 96.9599; HSO4; O=S(=O)(O)O 195.0324; C6H11O5S Indolylmethyl glucosinolate + 1MeO_1319 0 0 0 25299 99868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-581 AT_Root_Neg 99868 5 477.064 4.02 [M-H]- Neoglucobrassicin Primary alchol loss is monitored in methoxyindole (C-O-N) moiety Annotated 3 Glucosinolates Glucosinolates 17 C17H22N2O10S2 O=S(=O)(O)ON=C(CC2=CN(OC)C1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O) PKKMITFKYRCCOL-UHFFFAOYNA-N HMDB=HMDB0038384,KNApSAcK=C00000126,ChEBI=CHEBI:27506;CHEBI:64965,FooDB=FDB017734,NANPDB=NANPDB_1445,PubChem=20843321;9548575,PlantCyc=1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE,UNPD=UNPD155555;UNPD162686;UNPD187694;UNPD195829;UNPD66078;UNPD215759;UNPD226697 477.06396:99868 478.06731:55280 479.07067:25037 64.97137:22 74.989:22 74.99326:45 75.99281:22 79.95729:24 91.09946:25 95.95172:1780 96.95961:8330 97.18187:18 97.94382:61 97.95807:46 98.95589:314 98.96744:21 98.97572:19 99.42255:27 108.96101:21 111.92815:20 113.92484:20 130.03752:22 141.04132:46 141.05058:18 143.04977:39 144.04694:24 154.05527:130 164.25702:22 169.03984:19 170.04254:20 180.0585:22 187.03447:20 188.0419:33 193.02155:18 203.03989:25 204.03423:25 205.0352:21 206.04964:20 221.33406:21 221.89983:18 223.99178:18 231.8454:19 237.72421:27 242.00398:83 243.97661:20 259.00781:36 259.01797:60 260.01175:21 261.02191:20 272.95468:18 275.00153:37 275.99979:18 282.9776:19 283.99475:41 285.00757:20 285.98608:23 286.99579:24 297.95309:20 300.99335:18 309.3515:22 314.09091:28 315.01483:22 315.9812:21 316.95486:22 332.99719:19 341.05002:24 352.14847:22 366.08719:21 371.0144:22 383.06064:42 384.06854:37 385.05298:27 416.02747:18 417.04779:18 430.04779:18 437.51648:25 446.04541:1804 447.04901:912 447.07077:217 448.02185:30 448.04935:457 448.06964:66 449.03891:233 449.0751:38 450.04327:28 450.05634:19 467.71777:18 476.49304:19 477.06433:2855 477.10181:19 96.9596; HSO4; O=S(=O)(O)O 195.0324; C6H11O5S 31.01892; CH3O; OC 9-methanesulfinylnonanoic acid_314 0 0 0 308 2008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-187 AT_Root_Neg 2008 3.3 219.1049 4.42 [M-H]- 9-(methylsulfinyl)nonanoic acid Top hit was used by considering unique masses. Annotated 3 Glucosinolate breakdown metabolites-COOH Glucosinolate breakdown metabolites 10 C10H20O3S O=C(O)CCCCCCCCS(=O)C XZYIQKMSOAQJCG-UHFFFAOYNA-N ChEBI=CHEBI:91156 219.10487:2008 220.10822:470 221.11158:62 155.10159:87 155.10933:119 219.09747:20 219.10931:32 63.9957; CH4OS; O=SC Flavonol base + 1O_410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14755 0 0 0 0 0 0 0 0 0 OP_Root_Neg-184 OP_Root_Neg 14755 4.17 253.0498 8.56 [M-H]- 3-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one MS/MS confirmed Annotated 2 Flavonol O-glycosides-Flavonol+1O Flavonol O-glycosides 15 C15H10O4 O=C1C(O)=C(OC2=CC=CC=C12)C3=CC=C(O)C=C3 GPGOCTLAUAHUQO-UHFFFAOYSA-N HMDB=HMDB0134549,UNPD=UNPD156938 253.0498:14755 254.05315:2335 255.05651:364 89.37463:16 101.03193:18 209.06146:63 209.0681:42 223.03905:16 224.05119:66 224.07968:23 225.05286:252 253.04883:1253 253.04883; C15H9O4; O=C1C(O)=C(OC2=CC=CC=C12)C3=CC=C(O)C=C3 225.05286; C14H9O3; OC=C(OC1=CC=CC=C1)C2=CC=C(O)C=C2 27.996; CO; C=O Kaempferol_513 0 895 0 0 0 1059 0 0 0 486 0 0 0 0 3480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Luteolin MT_Flower_Neg 3480 3.54 285.04046 6.02 [M-H]- Kaempferol Standard confirmed, RT is correct, but the ion abundances do not make sence Validated 1 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 15 C15H10O6 O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 IYRMWMYZSQPJKC-UHFFFAOYSA-N HMDB=HMDB0005801,KNApSAcK=C00004565,ChEBI=CHEBI:28499;CHEBI:58573,DrugBank=DB01852,YMDB=YMDB01722,T3DB=T3D4795,FooDB=FDB000633,NANPDB=NANPDB_320;NANPDB_715;NANPDB_1211;NANPDB_1291;NANPDB_1325;NANPDB_1471;NANPDB_2075;NANPDB_2305;NANPDB_2383;NANPDB_3192;NANPDB_3293;NANPDB_3339;NANPDB_3431;NANPDB_3473;NANPDB_3553;NANPDB_3909;NANPDB_4516;NANPDB_5116;NANPDB_5705;NANPDB_6304,STOFF=STOFF_8461,BMDB=BMDB05801,LipidMAPS=LMPK12110003,Urine=HMDB0005801,Serum=HMDB0005801,PubChem=25202062;5280863,PlantCyc=CPD1F-90,UNPD=UNPD161634 133.02512:21 186.05424:24 215.03751:29 242.80959:18 255.02425:18 257.05185:32 258.03647:20 285.04083:320 285.04083; C15H9O6; O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3 257.05185; C14H9O5; OC=2C=C(O)C=C(OC(=C)C1=CC=C(O)C(O)=C1)C=2 27.989; CO; C=O Quercetin_598 426 1001 0 0 0 1078 0 0 0 1741 0 0 0 0 6961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Quercetin MT_Flower_Neg 6961 3.84 301.03538 5.37 [M-H]- Quercetin Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 15 C15H10O7 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 REFJWTPEDVJJIY-UHFFFAOYSA-N HMDB=HMDB0005794,KNApSAcK=C00004631,ChEBI=CHEBI:16243;CHEBI:57694,DrugBank=DB04216,YMDB=YMDB01777,T3DB=T3D4758,FooDB=FDB011904,NANPDB=NANPDB_162;NANPDB_321;NANPDB_685;NANPDB_821;NANPDB_714;NANPDB_838;NANPDB_1125;NANPDB_1212;NANPDB_1331;NANPDB_1440;NANPDB_1472;NANPDB_1541;NANPDB_1781;NANPDB_1848;NANPDB_2076;NANPDB_2223;NANPDB_2233;NANPDB_2304;NANPDB_2384;NANPDB_2565;NANPDB_2770;NANPDB_3193;NANPDB_3340;NANPDB_3554;NANPDB_3556;NANPDB_3908;NANPDB_4451;NANPDB_4488;NANPDB_4527;NANPDB_5117;NANPDB_5343;NANPDB_5346;NANPDB_5352;NANPDB_5355;NANPDB_5610;NANPDB_5708;NANPDB_5714;NANPDB_5744;NANPDB_5748;NANPDB_5993;NANPDB_6020;NANPDB_6123,STOFF=STOFF_2236,BMDB=BMDB05794,LipidMAPS=LMPK12110004,Urine=HMDB0005794,Serum=HMDB0005794,PubChem=46906036;5280343,UNPD=UNPD49205 63.02351:38 65.00185:127 79.01675:23 83.00835:25 83.01452:26 93.03394:55 94.00624:34 96.02361:30 107.01186:701 108.01735:158 109.02395:47 115.05283:29 120.01631:24 121.02749:862 122.03072:101 123.00977:33 123.03059:20 124.01675:34 125.01988:76 125.03136:36 126.36456:20 131.05229:23 134.03244:38 135.00482:26 135.04539:32 143.04945:39 144.01411:27 144.05272:21 147.00322:22 147.04555:21 148.02336:20 149.02609:177 150.01454:22 151.00275:4178 152.00793:190 153.00769:69 153.02469:21 156.01813:22 158.04135:29 159.0394:23 159.05725:25 160.01915:31 161.02359:44 161.05324:21 161.0657:41 163.97859:29 164.00957:205 164.01936:23 165.0179:48 167.04303:20 172.01756:23 172.04922:72 173.02612:25 175.04399:43 178.98082:24 178.99632:1924 179.0265:24 179.99881:152 185.01949:51 185.05324:20 187.03064:18 187.04115:47 187.04968:21 189.98573:18 193.00914:28 193.0157:23 195.01857:27 198.02896:49 199.03682:189 200.03506:66 201.02122:29 201.05054:39 202.0206:18 203.03171:56 204.03618:37 204.04385:20 204.90633:22 205.04913:57 211.03348:51 211.04074:27 212.04051:18 215.03972:18 217.04385:24 226.02571:29 227.03342:138 228.00279:30 229.04959:132 230.04556:26 233.04437:34 239.03009:20 240.0293:21 241.8311:34 242.01755:20 243.02075:19 244.03419:20 245.03656:24 245.04807:89 255.0321:101 256.03018:19 257.04037:47 258.04651:53 269.17587:33 270.79837:23 271.02148:276 271.03976:43 272.01367:43 272.02267:97 272.0336:85 273.03482:299 283.02112:30 299.00293:35 299.02029:214 300.00946:117 300.02081:476 300.04556:27 301.03287:5581 301.06741:33 151.00275; C7H3O4; O=CC=1C(O)=CC(O)=CC=1(O) 178.99632; C8H3O5; OC=C(O)C1=CC(O)=C(O)C(O)=C1 Flavonol base + 2O, 1MeO_590 0 0 0 0 0 3238 0 897 0 5224 0 0 0 0 519 3358 0 0 0 0 0 365 0 0 0 0 0 0 0 0 0 Tectorigenin GU_LeafStem_Neg 5224 3.72 299.05611 5.96 [M-H]- Kaempferide MS/MS confirmed. Annotated 2 Flavonol O-glycosides-Flavonol+2O+1MeO Flavonol O-glycosides 16 C16H12O6 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3 SQFSKOYWJBQGKQ-UHFFFAOYSA-N HMDB=HMDB0037441,KNApSAcK=C00001060,ChEBI=CHEBI:6099;CHEBI:58925,FooDB=FDB016499;FDB016500,LipidMAPS=LMPK12110563,PubChem=25201489;5281666,PlantCyc=CPD-7252,UNPD=UNPD95813 120.02705:28 132.01448:19 132.02028:54 133.02887:104 133.0466:18 133.99797:65 134.03146:18 143.04691:42 150.99518:19 155.0502:92 156.05525:18 159.04353:21 160.18748:20 161.989:20 161.99698:20 162.99864:58 163.00714:24 165.08864:18 167.04642:19 171.03175:26 171.04407:19 172.04926:18 178.28239:28 181.97339:33 182.0377:41 183.04477:108 184.05281:19 190.99591:260 191.00645:52 191.99062:33 192.00269:57 194.57288:24 194.9752:18 195.94402:28 198.03027:18 199.04007:72 200.04028:58 200.04883:75 210.03098:18 211.04529:91 212.04729:87 213.01997:20 213.05869:19 215.04285:20 226.02391:18 227.03305:308 227.04048:99 228.01765:18 228.04056:234 229.04803:21 237.05518:18 238.02869:20 238.14621:21 239.03484:128 240.03497:161 240.04594:319 240.25755:18 241.04741:48 255.01039:27 255.02946:133 255.06583:22 255.20667:19 256.02747:77 256.04037:47 257.04721:20 257.37903:20 266.02832:18 268.03845:18 282.09326:18 283.02386:374 284.03195:6635 284.168:18 284.28632:19 285.03433:1190 286.03256:39 286.0462:44 287.05508:18 290.32632:28 298.90512:18 299.05515:6985 299.05611; C16H11O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3 15.0234; CH3; C Isorhamnetin_664 0 0 0 0 0 3422 0 0 0 2933 0 0 0 0 1165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 isorhamnetin GG_LeafStem_Neg 3422 3.53 315.05103 6.14 [M-H]- Isorhamnetin Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+3O+1MeO Flavonol O-glycosides 16 C16H12O7 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N HMDB=HMDB0002655,KNApSAcK=C00004635,ChEBI=CHEBI:6052,YMDB=YMDB01720,FooDB=FDB000604;FDB031348,NANPDB=NANPDB_1719;NANPDB_3030;NANPDB_3071;NANPDB_3514;NANPDB_4453;NANPDB_4497,STOFF=STOFF_8527,LipidMAPS=LMPK12110002,Urine=HMDB0002655,Serum=HMDB0002655,PubChem=25202413,PlantCyc=CPD-8004,UNPD=UNPD60650 63.02309:121 64.02892:20 65.00211:47 83.0117:22 84.01673:23 88.88794:22 94.00922:23 97.92709:25 107.01228:492 108.01546:92 108.02365:156 109.02293:30 119.01009:24 120.02009:18 120.03104:31 121.02652:24 121.62219:33 121.99934:49 123.01229:26 124.01919:116 136.01326:38 136.02206:27 137.01833:22 139.05156:20 145.02409:28 146.99661:21 148.01427:396 148.05449:25 149.99521:42 151.00331:1324 151.06233:18 151.55125:18 151.9996:55 152.00897:103 153.03297:20 155.05521:31 158.03731:63 158.99797:28 159.03801:21 159.04584:30 160.04883:18 161.98605:20 163.00096:350 163.00995:59 164.01007:547 165.01755:50 166.02313:20 171.03566:39 171.04613:48 172.04378:24 172.05196:40 173.01604:18 175.99962:42 176.37086:20 178.99077:35 179.00447:23 181.29239:18 184.05502:29 185.01726:42 186.02448:56 187.03218:51 187.04286:19 188.04854:54 190.02072:23 191.16081:27 192.00217:158 193.01782:31 197.01814:28 198.03545:55 199.03104:22 199.04324:88 200.03806:19 200.04849:82 201.02292:77 202.01436:24 202.02673:79 203.03114:29 204.04097:24 206.91911:39 207.84531:22 211.0403:83 213.01195:20 214.02016:26 215.03168:83 215.04507:28 216.04002:59 217.01337:18 220.29884:25 226.02347:20 226.51234:25 227.03001:344 227.04103:124 228.03163:83 228.04213:41 229.0074:21 229.0732:32 241.00912:43 242.01868:50 243.01695:37 243.02888:132 243.0479:19 244.0166:33 244.03619:64 244.0451:44 245.03629:29 246.03165:28 252.55786:20 254.01602:36 255.02699:199 255.04344:22 256.02786:84 256.0415:19 262.77734:37 265.00381:25 270.00943:46 270.02356:32 270.7728:18 271.02237:276 271.3588:20 272.02325:234 272.23398:38 273.02316:20 283.01929:112 284.02875:37 285.03976:18 286.04886:23 287.05093:23 299.02524:83 299.67752:19 300.02545:6388 301.02509:712 301.03925:545 302.02478:64 302.03323:39 303.03168:83 313.03076:83 313.04752:20 313.87064:20 314.03583:21 314.04758:67 315.04883:8657 315.04883; C16H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3 300.02545; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 151.00331; C7H3O4; O=CC1=C(O)C=C(O)C=C1(O) 15.0234; CH3; C Flavonol base + 4O, 1MeO_745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-719 MT_Flower_Neg 17008 4.23 331.0448 5.37 [M-H]- 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one Second hit was used by considering taxonomy Annotated 3 Flavonol O-glycosides-Flavonol+4O+1MeO Flavonol O-glycosides 16 C16H12O8 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC(O)=C(O)C(OC)=C3 CFYMYCCYMJIYAB-UHFFFAOYSA-N HMDB=HMDB0126497,KNApSAcK=C00004763,ChEBI=CHEBI:31763;CHEBI:60006,LipidMAPS=LMPK12112482,PubChem=25203006;5282154,PlantCyc=CPD-8605,UNPD=UNPD33941 331.04483:17008 332.04818:3101 333.05154:519 100.11325:20 107.01025:27 107.01379:80 119.05064:35 125.02151:20 131.02731:19 133.02692:24 141.01654:21 149.99414:21 151.00264:333 151.03752:34 152.00819:66 173.02321:18 178.99081:27 178.99649:66 179.00494:42 179.03818:31 179.99713:18 180.00327:30 188.03882:20 188.05089:25 189.01648:18 200.05688:38 203.02347:25 203.04027:62 216.0424:39 226.03586:19 231.03362:33 244.03847:18 245.00784:25 246.02101:21 252.0986:20 258.01532:47 259.02905:48 270.01743:40 271.02283:46 271.03494:25 287.01178:60 300.03094:18 315.0137:18 316.00186:70 316.02063:216 316.03851:27 316.78195:21 317.01813:44 318.03741:22 329.02768:85 330.03183:157 331.04489:1208 331.0448; C16H11O8; COC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O Flavonol base + 2MeO_582 0 0 0 0 0 0 21823 0 0 0 40762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-453 GU_Root_Neg 40762 4.61 297.0757 6.76 [M-H]- 3',7-Dimethoxy-3-hydroxyflavone MS/MS confirmed Annotated 2 Flavonol O-glycosides-Flavonol+2MeO Flavonol O-glycosides 17 C17H14O5 O=C1C(O)=C(OC2=CC(OC)=CC=C12)C=3C=CC=C(OC)C=3 PFMGWOVPHHEHAL-UHFFFAOYSA-N NA 297.07571:40762 298.07906:8219 299.08242:908 127.06116:22 129.03589:19 132.02281:18 145.03011:30 146.00568:19 146.99818:18 154.04822:23 155.0502:63 167.03891:18 167.05034:62 182.03333:64 183.04382:222 184.04359:20 184.05412:18 185.09001:20 195.03441:39 195.04465:170 198.06866:25 210.0231:20 210.03316:19 211.03943:248 211.05559:19 212.03993:25 212.05251:65 223.04941:23 225.05836:19 226.04112:20 239.03439:759 240.03113:45 240.04341:115 254.04692:21 254.06248:240 267.02252:74 267.04034:18 268.8558:21 282.03195:47 282.05215:1462 282.65891:20 283.05304:267 284.05209:23 284.0629:21 284.07306:18 297.07748:2080 297.21359:24 297.0757; C17H13O5; O=C1C(O)=C(OC2=CC(OC)=CC=C12)C=3C=CC=C(OC)C=3 Kaempferol-7-O-rhamnoside_1118 0 0 0 2151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13447 0 0 0 0 0 0 0 0 0 Kaempferol-7-O-rhamnoside OP_Root_Neg 13447 4.13 431.09837 5.27 [M-H]- Kaempferol-7-O-rhamnoside Standard confirmed Validated 1 Flavonoid-7-O-glycosides Flavonol O-glycosides 21 C21H20O10 CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O HQNOUCSPWAGQND-UHFFFAOYNA-N HMDB=HMDB0126551,KNApSAcK=C00005150,FooDB=FDB016474,NANPDB=NANPDB_1106;NANPDB_1147;NANPDB_1326,LipidMAPS=LMPK12111851,UNPD=UNPD103316;UNPD124485;UNPD168258;UNPD173504;UNPD8220 79.44013:19 83.01012:19 83.015:29 105.03551:20 107.01114:414 108.01532:21 120.01871:21 120.33897:29 122.00119:46 124.00745:27 132.01714:24 134.02826:23 143.04739:44 147.03392:18 149.98874:24 151.0016:2015 151.99358:29 152.00496:229 154.01964:18 155.63853:25 159.03851:28 164.00534:63 167.28011:21 169.06723:18 170.06859:22 172.04878:44 173.0246:24 177.39362:20 183.76604:25 185.05217:46 185.06938:64 186.05704:23 187.03319:54 189.04771:21 189.05574:23 191.99841:19 193.01309:43 196.05359:51 197.05507:25 198.02219:20 211.03819:18 212.04408:65 212.05771:21 213.04868:48 213.058:109 214.05516:37 214.06558:30 227.02867:25 227.0365:24 228.0365:25 228.04506:51 228.47485:27 229.04497:86 229.0547:95 229.06906:56 230.04851:45 235.76073:23 239.02724:25 239.04129:20 240.0416:114 241.04875:233 255.024:76 257.0441:1323 258.04153:116 258.05121:127 260.05197:33 281.77167:20 283.0177:87 284.03101:2803 284.9577:21 285.0379:4080 286.03772:518 286.05222:237 287.03888:186 287.05167:75 290.9834:20 293.1546:21 301.69409:23 327.0564:21 353.84128:20 387.23474:27 396.59717:23 431.09543:8806 285.0379; C15H9O6; O=C2C3=C(O)C=C(O)C=C3(OC(C=1C=CC(O)=C(O)C=1)C2) Flavonol base + 3O, O-Hex_1195 0 0 0 599 0 0 0 18722 0 6523 0 0 0 0 1367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kaempferol-3-O-glucoside GM_LeafStem_Neg 18722 4.27 447.09328 4.31 [M-H]- Kaempferol-3-O-glucoside MS/MS confirmed, but RT is different from Kaempferol-3-O-glucoside Annotated 2 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 21 C21H20O11 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C=C4 JPUKWEQWGBDDQB-UHFFFAOYNA-N HMDB=HMDB0030864;HMDB0037429,KNApSAcK=C00005135;C00005136;C00005137;C00005138;C00005139,ChEBI=CHEBI:30200;CHEBI:31742;CHEBI:75791;CHEBI:75796;CHEBI:75797;CHEBI:76104,FooDB=FDB002824;FDB004135;FDB004792;FDB005884;FDB016478;FDB016479;FDB016480;FDB016661;FDB018188,NANPDB=NANPDB_154;NANPDB_160;NANPDB_317;NANPDB_328;NANPDB_334;NANPDB_342;NANPDB_403;NANPDB_419;NANPDB_421;NANPDB_557;NANPDB_766;NANPDB_867;NANPDB_1363;NANPDB_1442;NANPDB_1842;NANPDB_2395;NANPDB_2396;NANPDB_3142;NANPDB_3195;NANPDB_3500;NANPDB_3512;NANPDB_3998;NANPDB_4491;NANPDB_4492;NANPDB_4594;NANPDB_4801;NANPDB_5114;NANPDB_5168;NANPDB_5350;NANPDB_5408;NANPDB_6122,LipidMAPS=LMPK12111662;LMPK12111663;LMPK12111725;LMPK12111726,PubChem=25203515;25201364;5282149;5282102,PlantCyc=CPD1F-453;CPD-7260,UNPD=UNPD117238;UNPD130282;UNPD13879;UNPD148092;UNPD167487;UNPD3825;UNPD47810;UNPD54049;UNPD69841;UNPD7393;UNPD74738;UNPD86169 108.01659:27 109.0236:27 117.03197:30 125.02176:31 134.03017:20 137.02214:23 138.01955:20 143.02638:23 147.04706:20 151.00706:102 152.00461:38 159.04045:22 161.05525:20 162.9987:40 164.01233:20 164.54268:20 165.01947:21 167.05196:29 169.06096:20 171.04721:20 177.05533:32 179.03145:26 180.00316:41 181.01033:19 184.72482:25 186.05206:26 188.04065:30 190.9987:23 193.01689:25 195.04659:18 198.0584:25 207.02669:18 211.02879:22 212.04909:34 213.05383:89 214.0267:23 217.05457:21 219.02756:35 221.38687:24 225.02228:28 227.03288:2181 227.05602:29 227.06395:28 228.0383:226 228.04968:76 229.03355:27 229.04056:59 229.05289:84 237.04898:18 239.0434:48 240.03851:61 241.05296:21 242.24449:18 255.02908:3445 255.06065:24 255.96898:28 256.03464:1197 257.03397:97 257.04788:96 259.05399:54 263.05316:35 269.04095:23 279.10818:20 280.03531:24 280.19507:25 280.22821:20 283.05359:24 284.03162:3752 284.05719:18 285.03745:3055 285.40158:25 285.70206:18 286.03973:489 298.04706:18 299.06042:21 327.0437:136 327.06979:29 334.55838:20 352.43332:24 358.05936:28 408.50601:22 446.9675:27 447.00076:21 447.09265:8844 447.1376:72 447.15186:37 447.16904:24 284.03162; C15H8O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 255.02908; C14H7O5; O=CC2=C(O)C=C(O)C=C2(OCC1=CC=C(O)C=C1) 227.03288; C13H7O4; OC1=CC=C(C=C1)COC2=CC(O)=CC(O)=C2 163.061; C6H11O5; OCC1OCC(O)C(O)C1(O) Flavonol base + 4O, O-dHex_1193 0 0 0 1130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394 0 0 0 0 0 0 0 0 352 0 0 0 AT_LeafStem_Neg-617 AT_LeafStem_Neg 1130 3.05 447.0932 4.75 [M-H]- Quercitrin Top hit was used Annotated 3 Flavonol O-glycosides Flavonol O-glycosides 21 C21H20O11 O=C2C(OC1OC(C)C(O)C(O)C1(O))=C(OC=3C=C(O)C=C(O)C2=3)C=4C=CC(O)=C(O)C=4 OXGUCUVFOIWWQJ-UHFFFAOYNA-N HMDB=HMDB0033751;HMDB0135149,KNApSAcK=C00005374;C00029617,ChEBI=CHEBI:17558;CHEBI:58192;CHEBI:75863;CHEBI:75886;CHEBI:76060;CHEBI:110203,FooDB=FDB011884,NANPDB=NANPDB_64;NANPDB_316;NANPDB_830;NANPDB_831;NANPDB_940;NANPDB_1365;NANPDB_2205;NANPDB_2239;NANPDB_2329;NANPDB_2345;NANPDB_2449;NANPDB_2566;NANPDB_2766;NANPDB_3188;NANPDB_3415;NANPDB_3654;NANPDB_4511;NANPDB_4852,STOFF=STOFF_1308,LipidMAPS=LMPK12112171,PubChem=25203748;5280459,PlantCyc=CPD-8013,UNPD=UNPD126494;UNPD142887;UNPD155881;UNPD186275;UNPD196593;UNPD197814;UNPD26577;UNPD32404;UNPD43342;UNPD65285;UNPD71038;UNPD75712;UNPD84179 447.09317:1130 448.09652:435 449.09988:39 230.00902:18 256.03134:20 301.0246:43 301.04065:64 447.09518:124 447.11758:19 301.03_C15H9O7 (aglycone+4O) 146; dHex Quercetin-3-O-galactoside_1266 0 0 0 500 0 0 0 0 0 0 0 0 0 0 1861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Quercetin-3-O-galactoside MT_Flower_Neg 1861 3.27 463.0882 3.99 [M-H]- Quercetin-3-O-galactoside Standard confirmed, probably, same to 1264 Validated 1 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 21 C21H20O12 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C(O)=C4 OVSQVDMCBVZWGM-UHFFFAOYNA-N HMDB=HMDB0030775;HMDB0037362;HMDB0126559,KNApSAcK=C00005371;C00005372;C00005373,ChEBI=CHEBI:67486;CHEBI:68352,FooDB=FDB002711;FDB005893;FDB006655;FDB016389;FDB016407;FDB021640,NANPDB=NANPDB_65;NANPDB_66;NANPDB_156;NANPDB_163;NANPDB_284;NANPDB_285;NANPDB_286;NANPDB_318;NANPDB_329;NANPDB_330;NANPDB_335;NANPDB_337;NANPDB_343;NANPDB_404;NANPDB_410;NANPDB_417;NANPDB_682;NANPDB_683;NANPDB_767;NANPDB_839;NANPDB_869;NANPDB_1192;NANPDB_1286;NANPDB_1292;NANPDB_1366;NANPDB_1623;NANPDB_1633;NANPDB_1754;NANPDB_1844;NANPDB_1845;NANPDB_1883;NANPDB_1900;NANPDB_2078;NANPDB_2224;NANPDB_2308;NANPDB_2309;NANPDB_2317;NANPDB_2447;NANPDB_2700;NANPDB_2764;NANPDB_2765;NANPDB_3003;NANPDB_3033;NANPDB_3196;NANPDB_3341;NANPDB_3541;NANPDB_3542;NANPDB_3557;NANPDB_3656;NANPDB_4004;NANPDB_4018;NANPDB_4384;NANPDB_4495;NANPDB_4496;NANPDB_5115;NANPDB_5207;NANPDB_5464;NANPDB_5512;NANPDB_5513;NANPDB_5679;NANPDB_5681;NANPDB_5683;NANPDB_5729;NANPDB_5745;NANPDB_5749;NANPDB_5793;NANPDB_5794;NANPDB_6124;NANPDB_6137;NANPDB_6243;NANPDB_6528;NANPDB_6531,STOFF=STOFF_8265;STOFF_8519,LipidMAPS=LMPK12112041;LMPK12112086;LMPK12112170,Serum=HMDB0037362,PubChem=90657624;25203368;5280804,PlantCyc=CPD-13509;CPD1F-437,UNPD=UNPD120855;UNPD127168;UNPD129797;UNPD138219;UNPD141569;UNPD188804;UNPD20150;UNPD30980;UNPD34825;UNPD58928;UNPD67874;UNPD73469;UNPD75597;UNPD215215 94.46692:18 108.02238:52 109.02721:48 121.02696:23 123.03834:44 137.67984:20 139.38185:20 143.0457:23 147.03925:21 148.01421:72 149.99863:26 151.00237:673 152.0183:30 153.00061:18 153.01581:18 159.04808:19 161.9948:20 162.9968:43 163.00697:51 164.00768:50 169.01598:20 170.03197:29 171.04849:21 175.02817:33 178.99835:189 183.04213:18 187.04263:26 200.04665:21 201.01608:18 211.04921:30 216.03871:71 216.05022:27 219.03062:18 226.02585:50 227.04074:73 227.05031:18 228.03935:58 229.01062:21 229.03886:31 231.03152:21 231.04425:25 239.045:23 241.01436:40 242.02165:63 243.03032:313 244.03601:63 244.20248:21 245.04559:98 249.09439:28 252.04926:19 254.0184:150 255.02821:843 255.92113:23 256.02939:179 257.03268:18 266.01697:30 269.004:25 270.01202:61 270.02527:45 271.02567:2305 272.02673:446 272.11069:39 273.01923:18 273.03372:82 285.03241:31 297.04364:26 298.0105:20 299.00497:166 299.02499:178 300.02798:5440 301.0332:3785 301.05969:38 302.03479:681 303.03448:24 303.0484:92 303.07581:24 303.5741:29 304.0517:22 306.56378:20 319.05301:20 319.78354:18 343.04523:48 344.04456:25 445.06235:25 461.05829:38 461.08008:168 462.07144:135 462.08682:58 462.1058:33 463.08737:4954 463.13455:22 300.028; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C(O)=C3 271.0257; C14H7O6; O=CC2=C(O)C=C(O)C=C2(OCC1=CC=C(O)C(O)=C1) 255.0282; C14H7O5; OC2=CC(O)=CC(OC(=C)C1=CC=C(O)C(O)=C1)=C2 163.0594; C6H11O5; OCC1OCC(O)C(O)C1(O) Quercetin-3-O-glucoside_1264 0 2321 0 0 0 65265 0 0 0 67302 351 321 2991 0 0 0 0 0 0 612 0 0 0 0 833 0 0 1425 0 0 0 GU_LeafStem_Neg-1471 GU_LeafStem_Neg 67302 4.83 463.0874 4.07 [M-H]- Quercetin-3-O-glucoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 21 C21H20O12 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C(O)=C4 OVSQVDMCBVZWGM-UHFFFAOYNA-N HMDB=HMDB0030775;HMDB0037362;HMDB0126559,KNApSAcK=C00005371;C00005372;C00005373,ChEBI=CHEBI:67486;CHEBI:68352,FooDB=FDB002711;FDB005893;FDB006655;FDB016389;FDB016407;FDB021640,NANPDB=NANPDB_65;NANPDB_66;NANPDB_156;NANPDB_163;NANPDB_284;NANPDB_285;NANPDB_286;NANPDB_318;NANPDB_329;NANPDB_330;NANPDB_335;NANPDB_337;NANPDB_343;NANPDB_404;NANPDB_410;NANPDB_417;NANPDB_682;NANPDB_683;NANPDB_767;NANPDB_839;NANPDB_869;NANPDB_1192;NANPDB_1286;NANPDB_1292;NANPDB_1366;NANPDB_1623;NANPDB_1633;NANPDB_1754;NANPDB_1844;NANPDB_1845;NANPDB_1883;NANPDB_1900;NANPDB_2078;NANPDB_2224;NANPDB_2308;NANPDB_2309;NANPDB_2317;NANPDB_2447;NANPDB_2700;NANPDB_2764;NANPDB_2765;NANPDB_3003;NANPDB_3033;NANPDB_3196;NANPDB_3341;NANPDB_3541;NANPDB_3542;NANPDB_3557;NANPDB_3656;NANPDB_4004;NANPDB_4018;NANPDB_4384;NANPDB_4495;NANPDB_4496;NANPDB_5115;NANPDB_5207;NANPDB_5464;NANPDB_5512;NANPDB_5513;NANPDB_5679;NANPDB_5681;NANPDB_5683;NANPDB_5729;NANPDB_5745;NANPDB_5749;NANPDB_5793;NANPDB_5794;NANPDB_6124;NANPDB_6137;NANPDB_6243;NANPDB_6528;NANPDB_6531,STOFF=STOFF_8265;STOFF_8519,LipidMAPS=LMPK12112041;LMPK12112086;LMPK12112170,Serum=HMDB0037362,PubChem=90657624;25203368;5280804,PlantCyc=CPD-13509;CPD1F-437,UNPD=UNPD120855;UNPD127168;UNPD129797;UNPD138219;UNPD141569;UNPD188804;UNPD20150;UNPD30980;UNPD34825;UNPD58928;UNPD67874;UNPD73469;UNPD75597;UNPD215215 463.0874:67302 464.09075:16774 465.09411:2951 117.0287:20 125.01806:27 125.02363:20 149.95268:23 150.99986:85 152.0089:20 152.97081:21 159.04628:19 161.03638:26 169.02705:27 178.9957:186 179.01393:20 179.99728:41 189.01701:18 199.04398:18 203.04457:18 211.03178:20 211.03885:18 217.05093:20 228.03819:20 229.01534:21 229.04608:28 243.02747:53 243.03632:20 251.04819:21 255.03119:370 255.72141:20 256.03555:20 259.05185:20 264.99838:21 266.01547:18 271.02341:1041 271.43564:21 272.00388:18 272.02109:98 272.03259:94 273.03107:38 273.04523:18 283.02161:40 284.02133:22 295.12271:18 299.02139:86 299.07581:24 300.02588:3003 301.03314:2142 301.0592:40 302.02499:24 302.03845:75 302.04968:26 303.03793:23 343.11761:18 345.04794:18 348.91486:18 397.13495:21 443.05222:18 454.9733:19 461.0657:23 462.07492:20 463.0882:4843 463.138:20 300.02588; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C(O)=C3 271.02341; C14H7O6; O=CC2=C(O)C=C(O)C=C2(OCC1=CC=C(O)C(O)=C1) 255.03119; C14H7O5; OC2=CC(O)=CC(OC(=C)C1=CC=C(O)C(O)=C1)=C2 163.06232; C6H11O5; OCC1OCC(O)C(O)C1(O) Quercetin-4'-O-glucoside_1267 9362 1191 0 0 0 0 0 0 398 824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Quercetin-4'-O-glucoside AC_Bulb_Neg 9362 3.97 463.0882 4.48 [M-H]- Quercetin-4'-O-glucoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 21 C21H20O12 O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C4=CC=C(OC3OC(CO)C(O)C(O)C3(O))C(O)=C4 OIUBYZLTFSLSBY-UHFFFAOYNA-N HMDB=HMDB0037932,KNApSAcK=C00005387;C00013835,ChEBI=CHEBI:75839,FooDB=FDB017095,NANPDB=NANPDB_1319,LipidMAPS=LMPK12112184,PubChem=54758556,PlantCyc=CPD-11685,UNPD=UNPD104630;UNPD115773;UNPD191102;UNPD45585;UNPD85748;UNPD96153 83.00879:20 107.00819:52 107.01619:56 111.45216:24 122.03494:23 130.27135:24 136.01543:19 149.99438:24 151.00157:853 152.00453:47 161.02451:20 163.00745:22 163.03862:19 166.01785:20 178.99718:595 180.00394:20 197.963:18 200.04855:20 201.06523:28 205.05467:23 211.04169:21 227.0316:28 230.05173:20 232.03523:23 243.02548:23 255.021:20 255.04013:24 257.03827:28 271.01736:20 272.02661:39 273.02448:44 273.03711:24 283.03046:28 299.02219:21 300.02994:398 300.78561:23 300.94275:18 301.03448:3543 301.18723:40 302.03781:816 303.03574:50 307.79568:20 313.35434:24 373.056:22 381.63635:24 463.08429:700 463.20029:18 301.03448; C15H9O7; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3 151.00157; C7H3O4; O=CC1=C(O)C=C(O)C=C1(O) 178.99718; C8H3O5; O=C(C1=C(O)C=C(O)C=C1(O))CO 162.04938; C6H10O5; OCC1OCC(O)C(O)C1(O) Myricetin-3-O-galactoside_1336 0 0 0 0 0 12402 0 0 0 16168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Myricetin-3-O-galactoside GU_LeafStem_Neg 16168 4.21 479.08311 3.64 [M-H]- Myricetin-3-O-galactoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+5O Flavonol O-glycosides 21 C21H20O13 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O FOHXFLPXBUAOJM-UHFFFAOYNA-N HMDB=HMDB0034358;HMDB0125203,KNApSAcK=C00005728;C00005729,ChEBI=CHEBI:75813;CHEBI:75815;CHEBI:75817;CHEBI:75821;CHEBI:75823,YMDB=YMDB01755,FooDB=FDB012723;FDB017001,NANPDB=NANPDB_339;NANPDB_340;NANPDB_341;NANPDB_345;NANPDB_1214;NANPDB_3197;NANPDB_3657,LipidMAPS=LMPK12112412;LMPK12112420,PubChem=5318606,PlantCyc=CPD-14843,UNPD=UNPD190811;UNPD28544;UNPD49240;UNPD81033;UNPD9388;UNPD97272 56.83883:24 151.00917:26 178.98677:24 180.00529:20 198.99966:38 215.04008:28 242.01151:29 242.02119:37 270.01474:20 271.01218:21 271.02576:21 287.02344:62 316.00784:33 316.02481:207 317.02563:69 317.03375:31 318.03009:22 479.08932:357 316.02481; C15H8O8; (radical) O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC(O)=C(O)C(O)=C3 163.061; C6H11O5; OCC1OCC(O)C(O)C1(O) Flavonol base + 5O, O-Hex_1335 0 0 0 0 0 0 0 0 0 414 0 0 0 0 28842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1031 MT_Flower_Neg 28842 4.46 479.083 4.11 [M-H]- Gossypetin 8-glucoside MS/MS confirmed Annotated 2 Flavonol O-glycosides-Flavonol+5O Flavonol O-glycosides 21 C21H20O13 O=C2C(O)=C(OC=3C(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=C(O)C2=3)C4=CC=C(O)C(O)=C4 SJRXVLUZMMDCNG-UHFFFAOYNA-N KNApSAcK=C00005690,ChEBI=CHEBI:5525,LipidMAPS=LMPK12113198,UNPD=UNPD101251 479.08304:28842 480.08639:7516 481.08975:1813 65.00212:18 94.00558:20 137.02313:74 137.03181:29 151.00392:429 152.00627:27 159.04469:20 164.00909:44 164.07361:21 178.99852:291 179.00493:119 180.00307:28 181.00363:20 191.99867:23 197.03825:21 203.03177:23 206.02444:25 215.03725:24 228.04221:26 229.01109:23 231.03305:18 243.0519:20 244.03171:20 249.04076:18 251.03384:18 258.02063:18 259.03326:27 260.03647:27 270.00174:18 273.04535:19 286.0047:43 286.01562:20 287.01068:20 288.02844:20 315.01123:20 315.02054:20 316.01718:101 316.02869:154 316.04721:18 317.02899:1264 317.33704:21 318.03006:160 319.02957:27 319.03955:19 335.01212:18 383.2746:28 394.34024:18 425.78851:21 449.08871:20 450.08368:20 477.06113:134 477.08408:36 478.06638:242 478.08463:69 479.08585:2967 479.12006:29 317.0302; C15H9O8; OC1=CC=C(C=C1O)C1=C([O-])C(=O)C2=C(O1)C(O)=C(O)C=C2O 162.05411; C6H10O5; OCC1OCC(O)C(O)C1(O) Flavonol base + 3O, O-Hex-Pen_1057 0 0 0 0 0 0 0 0 14054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-639 GM_Root_Neg 14054 4.15 415.1039 3.98 [M-H]- Rustoside Structure was suggested by considering unique masses Annotated 3 Flavonol O-glycosides-Flavonol + 3O Flavonol O-glycosides 21 C21H20O9 O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OCC(O)C(O)C1(O)))=C(OC4=CC(O)=CC(O)=C34)C5=CC=C(O)C=C5 RXAXTTGJEMODPY-UHFFFAOYNA-N HMDB=HMDB0037533,KNApSAcK=C00005156;C00005163,FooDB=FDB016615,LipidMAPS=LMPK12111665;LMPK12111729,UNPD=UNPD134026;UNPD45384;UNPD9171 415.10388:14054 416.10723:2869 417.11059:723 132.01659:25 170.66953:21 195.05058:61 208.04546:17 208.05493:49 208.07076:30 223.03204:36 223.04213:19 224.04039:21 251.03299:18 251.33607:27 252.04242:406 252.06129:18 253.04831:101 253.06337:20 254.05368:18 255.04796:19 267.08334:21 343.13223:18 415.10333:1347 284.0268; C15H8O6; OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C=C1 Eriodictyol-7-O-glucoside_1208 0 0 0 0 0 0 342 0 569 0 0 0 0 597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eriodictyol-7-O-glucoside LE_Ripe_Neg 597 2.78 449.10894 4.08 [M-H]- Eriodictyol-7-O-glucoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 21 C21H22O11 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C=2C=CC(O)=C(O)C=2)C3) RAFHNDRXYHOLSH-UHFFFAOYNA-N HMDB=HMDB0029544,KNApSAcK=C00008291,FooDB=FDB000689,LipidMAPS=LMPK12140362,UNPD=UNPD111635;UNPD33835;UNPD53171;UNPD6181 64.99999:22 79.8831:18 83.01116:43 107.00843:47 107.01522:27 108.01967:42 125.02119:108 133.29933:27 134.80746:23 135.04295:1555 135.06261:20 136.03291:20 136.04643:230 137.02386:29 137.04298:25 139.10158:18 140.04411:27 140.44258:38 149.01997:22 150.86443:24 151.00203:4273 151.02142:37 151.1657:21 151.40131:18 151.99521:20 152.009:437 152.16383:20 153.00624:125 158.59787:24 160.25577:19 161.01624:59 165.0097:21 165.02089:45 166.01111:42 175.00212:395 175.01639:25 176.43747:25 177.02441:73 179.03403:18 181.662:25 182.12947:31 183.04367:23 191.62128:27 193.01785:88 193.87645:21 199.03691:25 201.78622:33 202.0255:29 205.02095:40 205.80536:33 212.03506:18 217.01866:25 219.48363:22 224.09587:26 230.88339:25 242.06125:22 252.16197:23 258.04465:44 269.03287:19 269.04495:47 269.60651:20 270.06128:31 284.02719:41 284.03427:18 285.04471:168 286.03143:19 286.04422:72 286.05981:18 287.02963:21 287.05441:8103 288.00314:18 288.05676:1603 289.06595:302 290.06378:20 295.03662:25 298.0589:27 311.06335:63 313.05814:18 314.07114:40 329.07138:27 335.0621:21 342.06458:20 387.47318:29 388.08746:21 447.07693:96 448.07724:44 448.10565:68 449.10379:882 285.04471; C15H9O6; O=C2C3=C(O)C=C(O)C=C3(OC(C=1C=CC(O)=C(O)C=1)C2) 151.00203; C7H3O4; O=CC1=C(O)C=C(O)C=C1(O) 162.04938; C6H10O5; OCC1OCC(O)C(O)C1(O) 136.05238; C8H8O2; OC=1C=CC(=CC=1(OC))C Flavonol base + 4O, O-Hex, 1MeO_1374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45121 0 1339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1075 MT_Flower_Neg 45121 4.65 493.0986 4.61 [M-H]- Patuletin 7-galactoside Top hit was used by considering unique masses. Isomer of 2653 Annotated 3 Flavonol O-glycosides-Flavonol+4O+1MeO Flavonol O-glycosides 22 C22H22O13 O=C2C(O)=C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=C(O)C2=3)C4=CC=C(O)C(O)=C4 AFCDXKGLUDDXCK-UHFFFAOYNA-N KNApSAcK=C00005643;C00005644,FooDB=FDB021682,NANPDB=NANPDB_5136;NANPDB_5480;NANPDB_6133,LipidMAPS=LMPK12112913;LMPK12112914,PubChem=90659219,PlantCyc=CPD-14909,UNPD=UNPD113566;UNPD129882;UNPD52018 493.0986:45121 494.10195:13512 495.10531:3117 57.06521:36 81.13865:22 124.01029:19 136.01711:23 150.99036:27 151.00249:329 151.05054:19 153.00618:21 164.00815:20 178.9756:20 178.996:418 180.00456:113 193.0184:18 193.04604:28 210.94702:18 213.58598:25 228.9216:23 231.03836:20 232.02792:24 244.61296:26 246.01839:23 256.03555:29 257.0065:64 257.02878:20 257.0481:22 258.01056:28 259.01871:56 261.06763:26 272.0322:53 286.0108:21 286.04184:21 287.00714:42 287.04489:18 298.66034:30 300.03641:39 300.27353:22 301.03439:20 311.01859:21 315.01743:89 316.02161:878 316.83731:31 317.00687:20 317.03143:45 318.03088:20 319.37103:24 328.02942:23 329.02505:38 330.0369:42 330.92041:24 331.01544:19 331.04562:2751 331.26611:18 332.05359:474 333.05634:48 343.63654:23 416.07889:18 464.10223:30 491.08798:21 492.0871:106 492.10986:24 493.09738:3473 493.13232:41 331.0456; C16H11O8; COC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O Quercetin 3-(6''-acetylglucoside)_1403 0 0 0 0 0 44200 0 0 0 40344 501 0 0 0 0 0 0 0 344 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1395 GG_LeafStem_Neg 44200 4.65 505.0978 4.23 [M-H]- Quercetin 3-(6''-acetylglucoside) Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 23 C23H22O13 O=C(OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C=1C=CC(O)=C(O)C=1)))C(O)C(O)C4(O))C IGLUNMMNDNWZOA-UHFFFAOYNA-N HMDB=HMDB0029271;HMDB0037366,KNApSAcK=C00005946;C00005955,FooDB=FDB000205;FDB016398,LipidMAPS=LMPK12112067;LMPK12112138,UNPD=UNPD156085;UNPD84148 505.09784:44200 506.10119:15405 507.10455:2676 107.01199:22 135.00595:21 149.02867:25 151.00537:66 165.62785:19 169.06679:20 178.99808:115 187.02383:20 187.03415:18 189.0556:25 191.99277:18 192.0105:20 197.66434:21 207.02318:18 212.15323:18 216.03665:21 218.36624:18 221.22882:25 226.02554:25 227.0356:22 228.04927:19 230.04503:23 243.02242:18 244.03:59 253.03673:18 254.02066:20 255.03104:376 256.03275:28 271.02258:738 271.54117:21 272.02151:20 272.04254:18 273.02539:22 273.03699:54 283.00354:20 283.02383:19 291.9736:26 297.04431:37 300.02621:2386 301.0318:1210 301.05527:19 302.01651:40 302.03131:81 302.04199:125 303.0455:20 304.04858:19 311.1109:23 313.05023:20 341.00787:22 341.0202:38 342.03589:65 343.04724:18 354.03461:30 382.49173:22 383.87198:18 463.08725:48 463.10312:25 464.1062:20 503.08621:28 503.10092:18 504.09448:73 505.09799:3721 300.02621; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 271.02258; C14H7O6; O=CC2=C(O)C=C(O)C=C2(OCC=1C=CC(O)=C(O)C=1) 255.03104; C14H7O5; OC2=CC(O)=CC(OC(=C)C=1C=CC(O)=C(O)C=1)=C2 205.07178; C8H13O6; CC(=O)OCC1OCC(O)C(O)C1O 42.01074; C2H2O; O=CC Quercetin-3-O-glucosyl-6''-acetate_1402 0 0 0 0 0 1657 0 0 0 1877 0 0 0 0 4666 22721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Quercetin-3-O-glucosyl-6''-acetate MT_LeafStem_Neg 22721 4.36 505.09876 4.45 [M-H]- Quercetin-3-O-glucosyl-6''-acetate Standard confirmed Validated 1 Flavonoid-3-O-glycosides Flavonol O-glycosides 23 C23H22O13 CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O IGLUNMMNDNWZOA-UHFFFAOYNA-N HMDB=HMDB0029271;HMDB0037366,KNApSAcK=C00005946;C00005955,FooDB=FDB000205;FDB016398,LipidMAPS=LMPK12112067;LMPK12112138,UNPD=UNPD156085;UNPD84148 108.01832:66 109.0287:18 124.99055:19 134.02664:20 135.00294:41 137.0199:29 141.27165:20 148.00854:20 148.0164:31 151.00482:234 151.01077:82 152.00893:25 163.00449:113 163.03943:40 164.01382:24 164.03764:23 165.01294:21 165.69702:30 171.05023:23 178.98749:38 178.99858:217 183.04854:20 184.0502:24 186.03111:19 190.99367:41 192.86221:27 193.01027:25 199.03651:30 201.0518:49 203.04369:18 214.02542:21 217.01149:18 219.82503:18 226.02087:18 226.03792:27 227.02066:27 227.03467:75 228.04195:29 229.04321:20 229.05215:31 230.03729:18 239.03696:31 240.04681:42 241.00896:23 241.02527:20 242.0304:52 243.02277:267 243.03636:59 244.03995:86 245.04231:74 246.05037:25 254.01985:153 254.03827:36 255.02902:1613 255.07014:34 256.03183:153 263.05972:24 263.84204:32 264.42465:23 265.24918:41 270.01141:25 270.0213:81 271.02328:3260 272.02499:528 272.04138:142 272.07074:19 273.0296:45 273.05109:20 273.56439:24 274.03552:26 274.34546:25 281.901:24 283.00851:29 283.01868:54 283.03931:20 284.03195:27 290.29568:20 294.05368:21 298.00684:19 298.22952:21 299.0148:201 299.0546:30 299.4469:18 300.02557:7132 300.18018:20 301.03162:4440 301.1799:19 302.02921:241 302.04077:419 303.02789:36 303.04913:39 304.97046:25 314.03653:24 343.03128:43 343.0452:81 351.23373:34 353.08578:42 363.65518:31 379.06808:25 388.84311:20 395.08707:20 419.82013:20 446.0816:31 451.06467:21 454.33441:19 463.08038:146 463.10373:106 464.08466:128 465.11133:19 482.23059:37 503.06717:72 503.10031:50 504.07303:61 504.09799:48 504.11539:16 504.97189:22 505.09692:9927 505.15179:40 300.0256; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 Flavonol base + 4O, O-MalonylHex_1503 0 0 0 0 0 10678 0 0 0 8709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1466 GG_LeafStem_Neg 10678 4.03 549.0886 4.23 [M-H]- Quercetin 3-(6''-malonyl-glucoside) MS/MS confirmed in positive Annotated 2 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 24 C24H22O15 O=C(O)CC(=O)OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C=1C=CC(O)=C(O)C=1)))C(O)C(O)C4(O) NBQPHANHNTWDML-UHFFFAOYNA-N HMDB=HMDB0037368,KNApSAcK=C00005947;C00005956,ChEBI=CHEBI:32080,FooDB=FDB016400,LipidMAPS=LMPK12112068;LMPK12112139,PubChem=5282159,UNPD=UNPD153888;UNPD187035;UNPD29532;UNPD69276 549.08856:10678 550.09191:3316 551.09527:653 107.01144:18 129.17131:20 151.00137:118 163.00208:23 169.01299:18 179.00162:103 183.91753:20 189.03201:19 214.06091:18 229.00638:22 229.02432:36 243.0472:20 254.01735:20 255.03194:39 256.04224:19 259.68411:23 271.00049:20 271.01648:80 271.02676:135 272.02487:20 273.03558:69 284.04724:21 300.02661:1070 300.05811:27 301.02994:575 301.05862:23 302.03201:81 302.04642:20 303.03497:19 303.05267:41 313.03683:21 340.03415:18 341.02451:18 343.03348:21 343.04791:20 355.04834:20 429.00461:24 463.0784:41 463.09641:24 464.09735:28 503.09381:28 504.75763:21 505.09943:2462 506.10327:463 507.08893:30 507.11023:89 507.15189:18 549.09094:21 300.0266; C15H9O7; OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 43.99; CO2 loss Quercetin-3-O-vicianoside_1646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Quercetin-3-O-vicianoside MT_Flower_Neg 333 2.52 595.13046 3.7 [M-H]- Quercetin-3-O-vicianoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 26 C26H28O16 OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O YNMFDPCLPIMRFD-UHFFFAOYNA-N HMDB=HMDB0040488,KNApSAcK=C00005394;C00005404;C00005406,FooDB=FDB020248,LipidMAPS=LMPK12112043;LMPK12112089;LMPK12112091,UNPD=UNPD12408;UNPD14535;UNPD155928;UNPD178338;UNPD21446;UNPD34416 108.01897:25 125.02704:21 139.56839:35 148.01913:29 150.99986:172 162.99979:25 169.12447:26 172.02008:20 178.99449:130 179.00195:108 192.00902:22 195.04733:24 200.03831:20 209.00089:27 214.59735:23 215.82985:20 216.03661:22 217.01357:69 220.05846:18 227.03403:74 229.01187:28 229.03807:25 229.05232:49 229.47745:27 239.03458:36 242.02231:18 243.01923:63 243.02943:25 245.04451:21 247.05116:18 254.01581:32 255.0209:138 255.0278:230 255.05676:31 255.07747:29 256.02979:43 256.04074:30 256.05621:21 257.04608:20 258.04889:19 259.05972:22 270.0246:30 271.0213:823 272.02783:144 273.0311:20 274.03241:18 283.02582:20 284.02975:18 293.08026:25 296.02872:25 298.01544:30 299.0094:164 299.02951:52 299.05936:25 299.96255:23 300.02457:4419 301.03201:2995 302.03592:583 302.07904:18 303.03952:72 311.01318:37 313.94122:18 317.90958:18 322.98349:20 343.02847:23 343.0444:28 344.04898:34 351.16223:18 368.24533:26 372.17346:23 387.92636:19 411.91092:20 412.58084:45 419.13425:34 426.6153:33 445.39758:27 461.03528:26 471.10822:22 593.10077:163 594.11676:82 595.12854:8704 595.216:39 300.0246; C15H8O7; Flavonoid+6O-4H 295.104; C11H19O9; OCC2OCC(OC1OCC(O)C(O)C1(O))C(O)C2(O) Flavonol base + 3O, O-Hex+C6H9O4_1618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23961 0 0 0 0 0 0 0 0 0 0 0 0 881 0 0 0 MT_Flower_Neg-1327 MT_Flower_Neg 23961 4.38 591.1342 4.5 [M-H]- 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin Top hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 27 C27H28O15 O=C(O)CC(O)(C)CC(=O)OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C1=CC=C(O)C=C1)))C(O)C(O)C4(O) ZALWWUJLKFBCQF-UHFFFAOYNA-N HMDB=HMDB0041129,KNApSAcK=C00005845,FooDB=FDB021011,LipidMAPS=LMPK12111785,UNPD=UNPD49679 591.13422:23961 592.13757:7182 593.14093:1448 57.03794:56 78.043:19 128.0338:18 161.04027:28 170.39839:18 185.06064:19 201.91589:33 203.03801:21 213.04749:22 218.76305:18 227.0336:34 227.0405:17 229.04654:47 239.04137:20 244.80815:24 251.29611:36 255.02982:103 256.0383:53 257.04694:21 259.04709:25 269.03586:18 284.03354:959 285.03882:1650 285.94028:18 286.03824:128 286.04578:45 287.0611:18 307.05481:30 324.06732:23 344.54019:18 447.08081:237 447.0928:523 448.07861:20 448.09793:115 449.09363:20 450.11575:25 478.07523:21 489.10458:692 489.15005:18 490.09451:112 490.1116:149 491.11078:21 529.12885:127 529.16638:18 530.14508:41 530.40179:20 531.10712:24 552.66705:18 589.11365:31 591.13409:2338 285.0387; C15H9O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 Kaempferol-3-O-rhamnoside-7-O-rhamnoside_1578 0 0 0 57880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1895 0 0 0 Kaempferol-3-O-rhamnoside-7-O-rhamnoside AT_LeafStem_Neg 57880 4.76 577.15628 3.95 [M-H]- Kaempferol-3-O-rhamnoside-7-O-rhamnoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 27 C27H30O14 O=C3C(OC1OC(C)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5 PUPKKEQDLNREIM-UHFFFAOYNA-N HMDB=HMDB0037438,KNApSAcK=C00005189,ChEBI=CHEBI:68883;CHEBI:133236,FooDB=FDB016494,NANPDB=NANPDB_1108;NANPDB_1146;NANPDB_1280;NANPDB_1281;NANPDB_1282;NANPDB_1289;NANPDB_1329;NANPDB_3504,LipidMAPS=LMPK12111865,PubChem=12305419,PlantCyc=CPD1F-462,UNPD=UNPD120767;UNPD162411;UNPD163863;UNPD185888;UNPD2697;UNPD30002;UNPD50013;UNPD80317;UNPD87293;UNPD209727 88.54183:25 106.18965:24 110.84391:18 143.04994:25 148.7093:27 149.82887:33 153.02135:23 153.52063:20 156.61238:20 158.18738:19 165.0112:44 165.02432:27 167.9734:20 169.069:29 173.01889:18 179.66336:19 181.03543:21 185.05983:24 187.03426:28 188.64597:18 189.05861:92 211.03084:25 213.0453:52 213.05663:40 214.02927:51 214.06392:43 229.05026:43 241.04616:41 241.05806:23 243.0309:21 244.0338:22 253.04309:20 255.03096:225 256.02109:20 257.04333:52 258.04614:28 267.34348:26 268.82321:34 269.03275:18 275.84137:43 281.02936:22 282.98309:19 283.02252:3199 283.15179:22 283.20346:23 283.38107:20 284.02255:575 285.03876:6917 285.06708:21 285.15073:19 286.04337:1633 286.51898:18 287.02347:38 287.04004:60 287.04956:96 288.05173:51 297.04489:44 299.05872:30 307.61621:20 323.76422:26 332.97202:22 333.64844:18 347.76685:29 359.92349:29 367.33487:26 371.73462:25 390.35989:29 417.99597:20 429.93808:18 430.08688:1218 430.14774:27 431.09546:4220 431.13693:18 431.62286:26 431.69525:27 432.10004:854 432.53821:18 433.09152:124 433.10696:98 434.0867:23 434.10751:50 453.89517:21 473.48267:42 479.16833:30 481.54617:25 494.15839:20 571.84802:20 577.15454:9136 285.03876; C15H9O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 146.05832; C6H10O4; OC1COC(C)C(O)C1(O) 146.05832; C6H10O4; OC1COC(C)C(O)C1(O) Kaempferol-3-O-glucoside-7-O-rhamnoside_1639 0 0 0 50473 0 0 868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21246 0 0 0 0 0 566 0 0 Kaempferol-3-O-glucoside-7-O-rhamnoside AT_LeafStem_Neg 50473 4.7 593.15119 3.67 [M-H]- Kaempferol-3-O-glucoside-7-O-rhamnoside Standard confirmed Validated 1 Flavonoid-7-O-glycosides Flavonol O-glycosides 27 C27H30O15 CC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O JYXSWDCPHRTYGU-UHFFFAOYNA-N HMDB=HMDB0037426,KNApSAcK=C00005178;C00005183;C00005184,ChEBI=CHEBI:68881;CHEBI:68882,YMDB=YMDB01723,FooDB=FDB016475;FDB016490,NANPDB=NANPDB_1109;NANPDB_1148;NANPDB_1290;NANPDB_1335;NANPDB_3501,LipidMAPS=LMPK12111672;LMPK12111739;LMPK12111740,PubChem=25202803,PlantCyc=CPD1F-420,UNPD=UNPD129907;UNPD149367;UNPD179489;UNPD21488;UNPD2531;UNPD42464;UNPD43056;UNPD49710;UNPD49837;UNPD56577;UNPD72467;UNPD7755 73.1287:18 110.07018:31 151.0025:45 157.77124:18 163.00583:25 169.0715:20 172.16606:20 173.0542:24 179.0007:23 208.02985:18 213.0513:52 214.06508:49 215.03659:57 217.05009:29 227.0191:26 227.03197:31 228.03763:26 242.05078:42 243.02686:59 243.05394:22 245.03709:21 255.01979:23 255.03426:20 255.06924:73 256.03439:23 257.04587:21 258.02911:20 259.05225:22 260.95114:26 279.47714:20 283.02322:2998 284.02597:855 284.04813:25 284.54776:28 285.03806:3895 285.07132:20 286.03476:163 286.04398:493 286.66266:20 287.03043:64 287.05081:93 309.03458:21 322.3353:18 323.24792:18 323.6055:21 325.04538:33 327.04562:28 327.06262:20 327.09186:41 328.04764:23 357.05472:25 364.74561:20 379.72128:30 387.05524:18 392.46738:41 409.77121:30 409.81662:24 417.77783:28 421.01202:18 430.08884:2171 430.12769:27 431.05655:49 431.09561:2329 432.09521:338 432.11649:87 433.08969:70 435.10895:18 441.23795:18 447.09082:1733 448.06207:28 448.08246:107 448.09863:229 448.58377:19 449.10257:20 449.11987:25 449.18274:19 470.1532:32 473.09924:18 513.40167:28 545.2254:23 591.1615:25 593.05457:26 593.14941:8438 285.0381; C15H9O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=CC=C3(O) Flavonol base + 4O, O-dHex, O-dHex_1639000 0 0 0 50473 0 0 868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21246 0 0 0 0 0 566 0 0 AT_LeafStem_Neg-1639-B AT_LeafStem_Neg 50473 4.7 593.15119 3.67 [M-H]- Quercetin 3,7-di-O-alpha-L-rhamnopyranoside MS/MS confirmed, the metabolite is not Kaempferol-3-O-glucoside-7-O-rhamnoside but like Quercetin 3,7-di-O-alpha-L-rhamnopyranoside by considering unique masses. Annotated 2 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 27 C27H30O15 O=C3C(OC1OC(C)C(O)C(O)C1(O))=C(OC=4C=C(OC2OC(C)C(O)C(O)C2(O))C=C(O)C3=4)C5=CC=C(O)C(O)=C5 GXLQUHPXGLZNGE-UHFFFAOYNA-N KNApSAcK=C00005432,FooDB=FDB016377,NANPDB=NANPDB_1114;NANPDB_3507,LipidMAPS=LMPK12112200,PubChem=91820463,UNPD=UNPD1223;UNPD172587;UNPD35346;UNPD54587 593.15161:52799 593.21832:133 593.43188:20 594.00757:20 594.03119:18 594.09351:37 594.15564:28229 594.2207:65 594.27203:24 594.37085:18 594.63959:19 594.95343:39 594.9798:20 595.15887:8215 595.26849:33 595.71765:18 596.01782:21 596.16077:1529 596.17834:571 596.22058:22 597.1358:62 597.16272:191 597.18079:116 598.16766:58 598.43658:19 147.00845:24 150.99944:33 151.57097:35 154.46466:19 156.21341:21 167.0522:25 169.07141:23 171.20952:18 174.02982:18 178.99493:27 180.00829:19 192.99796:18 211.83754:29 211.95203:30 215.03352:24 224.05168:19 240.03766:22 254.01654:24 255.03001:47 256.03006:20 269.04214:20 271.02145:56 272.02847:36 273.04047:41 282.1264:24 283.02692:577 284.01318:40 284.03375:219 285.03653:822 286.03787:58 286.05872:22 287.0564:18 288.04965:18 289.05798:20 290.78946:20 299.01865:718 299.04568:21 299.07025:22 300.01996:214 300.03088:118 300.99023:22 301.03513:1175 302.03409:312 302.05518:69 303.03082:22 303.04666:47 304.05017:21 308.47897:20 308.60306:19 311.87445:23 318.22241:21 327.06055:28 342.75705:32 343.46191:18 344.28625:21 393.29886:21 397.2608:19 420.80023:28 421.09592:19 430.0719:56 430.09137:256 431.09543:340 432.10571:194 433.1069:20 445.08615:20 446.061:37 446.0921:444 446.83621:18 447.09131:1376 448.09662:469 448.17188:21 449.10263:77 491.30502:18 510.27884:25 528.56:22 592.12463:57 301.03513; C15H9O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 285.03653; C15H9O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 146.05832; C6H10O4; OC1COC(C)C(O)C1(O) 146.05832; C6H10O4; OC1COC(C)C(O)C1(O) Flavonol base + 3O, O-Hex-dHex_1627 0 0 0 0 0 0 0 27290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1030 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-714 GM_LeafStem_Neg 27290 4.44 593.1501 3.98 [M-H]- Kaempferol-3-O-rutinoside annotation was performed in positive (MS/MS confirmed) Annotated 2 Flavonol O-glycosides-Flavonol + 3O Flavonol O-glycosides 27 C27H30O15 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O RTATXGUCZHCSNG-QHWHWDPRSA-N HMDB=HMDB0037574,KNApSAcK=C00005160;C00005169,ChEBI=CHEBI:69657,FooDB=FDB004523;FDB005905;FDB016666;FDB016667,NANPDB=NANPDB_414;NANPDB_710;NANPDB_768;NANPDB_868;NANPDB_1107;NANPDB_3579;NANPDB_4016;NANPDB_4493;NANPDB_4530;NANPDB_5462,LipidMAPS=LMPK12111669;LMPK12111734,UNPD=UNPD118696;UNPD120545;UNPD123407;UNPD125891;UNPD128334;UNPD138039;UNPD140232;UNPD142416;UNPD145411;UNPD150815;UNPD168371;UNPD18654;UNPD186979;UNPD193662;UNPD194383;UNPD201133;UNPD201134;UNPD29339;UNPD31808;UNPD33698;UNPD56061;UNPD229854 593.15009:27290 594.15344:8945 595.1568:1877 78.53638:18 111.36057:20 125.02073:18 229.04073:18 247.06749:23 255.02788:321 255.0486:40 256.02124:19 256.03766:45 257.02792:20 257.03995:20 257.05798:20 284.03137:1605 285.03784:798 286.02768:68 286.04691:81 286.05737:23 287.04138:23 310.10767:20 327.06247:29 339.03867:41 405.12:23 429.09256:19 520.12701:19 572.4585:19 588.49707:19 592.88757:20 593.15222:3435 284.0314; C15H8O6; OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 Datiscetin-3-O-rutinoside_1633 0 0 0 0 0 1297 0 0 0 3338 0 0 0 0 0 0 0 501 0 0 0 0 0 0 0 0 0 0 0 0 0 Datiscetin-3-O-rutinoside GU_LeafStem_Neg 3338 3.52 593.15119 4.1 [M-H]- Datiscetin-3-O-rutinoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 27 C27H30O15 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=CC=C5(O) BJJCTXDEJUWVIC-UHFFFAOYNA-N KNApSAcK=C00005131,LipidMAPS=LMPK12111620,UNPD=UNPD38668;UNPD42057 81.46906:24 83.01349:20 94.82883:22 101.02658:20 103.03227:40 107.01347:41 124.01937:63 125.02302:434 126.02801:24 133.0271:76 135.01022:23 136.01407:46 143.04955:91 145.06343:20 145.6067:24 147.70084:37 149.02014:42 151.00237:361 153.00758:27 153.01598:25 159.03946:21 163.00401:19 163.03276:27 164.01274:22 165.01404:72 166.12907:20 168.04796:20 169.06628:28 169.07681:28 171.04526:88 175.04132:24 177.01166:30 177.02141:76 178.99852:24 181.0027:18 181.01295:39 183.03764:25 185.06425:21 187.04356:22 191.99664:46 195.04619:41 198.0696:24 199.03993:62 199.04988:17 200.04373:19 204.05836:20 204.95457:66 209.06131:25 210.16327:36 211.02757:18 213.04646:195 213.05663:178 214.05893:102 223.04445:31 225.02541:32 225.05478:36 227.02933:50 228.04269:22 229.05457:22 237.77719:20 239.0293:27 241.03757:28 252.55241:23 255.02251:94 255.03535:106 255.50459:30 256.01874:23 256.0372:45 257.03424:26 257.04779:67 258.38309:18 267.03036:618 268.02579:93 268.04272:106 284.03094:1516 284.98199:30 285.0394:10611 286.04309:1792 287.04474:326 288.5325:20 299.03824:28 299.05017:20 300.04318:21 309.04697:26 327.06021:153 328.05002:44 379.22495:30 468.38666:18 550.15601:21 593.11255:43 593.15179:7817 593.20892:45 285.0394; C15H9O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=CC=C3(O) 308.11239; C12H20O9; OC2COC(COC1OC(C)C(O)C(O)C1(O))C(O)C2(O) Kaempferol-3-O-glucoside-3''-rhamnoside_1636 0 0 0 0 0 7123 0 0 0 28986 0 5578 5552 4609 0 0 0 0 0 9137 0 0 0 0 9090 0 0 3136 0 0 0 Kaempferol-3-O-glucoside-3''-rhamnoside GU_LeafStem_Neg 28986 4.46 593.15119 4.15 [M-H]- Kaempferol-3-O-glucoside-3''-rhamnoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 27 C27H30O15 O=C3C(OC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1(O))C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5 YFPYXTNSQOUHPS-UHFFFAOYNA-N KNApSAcK=C00005168,LipidMAPS=LMPK12111733,UNPD=UNPD81902 72.68591:27 107.01237:26 114.42672:33 125.02566:26 135.00893:52 145.04361:43 146.03821:20 147.04395:20 147.56714:20 151.00447:145 159.04247:40 164.01451:19 165.0175:27 169.0687:41 172.72025:18 175.03841:22 178.99406:60 180.0054:21 185.0603:65 187.03644:24 188.66809:23 190.91685:21 192.00169:23 193.34715:19 195.03709:20 196.05589:29 197.0631:36 198.06345:31 207.36699:18 211.03882:89 214.02086:34 214.0343:23 217.0451:19 223.03966:30 227.03613:343 228.03722:26 228.0546:22 229.04984:248 230.05276:100 239.0359:114 240.04585:48 240.99887:20 241.04723:33 242.03606:20 242.05536:19 247.8934:25 255.02414:398 255.03522:348 255.06244:20 255.25684:20 256.03345:412 256.05124:22 257.03928:211 257.05289:104 267.01834:20 267.02811:19 268.02631:23 270.05197:23 271.0596:20 272.05664:27 278.5058:32 282.31015:20 284.02957:3474 285.03809:7909 286.04034:1239 287.0358:177 287.05206:26 288.0257:20 288.04144:29 307.28995:26 309.81198:29 317.60242:23 327.04471:40 327.0578:19 328.04214:26 328.05859:21 339.03943:36 357.06198:56 366.061:21 375.099:32 381.24988:33 399.07672:29 406.39426:30 423.99884:21 439.31552:30 447.09705:33 452.71613:30 461.12897:26 485.94327:21 508.16327:22 539.06531:18 565.13123:33 591.45306:20 591.80621:18 592.24994:23 592.62622:20 592.6991:20 593.14941:10573 593.20874:25 285.03809; C15H9O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 256.03345; C14H8O5; O=CC=2C(O)=CC(O)=CC=2(OCC1=CC=C(O)C=C1) 227.03613; C13H7O4; OC1=CC=C(C=C1)COC2=CC(O)=CC(O)=C2 308.1113; C12H20O9; OC2COC(COC1OC(C)C(O)C(O)C1(O))C(O)C2(O) Flavonol base + 4O, O-dHex-Hex_1675 0 0 0 30981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58419 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-920 OS_LeafStem_Neg 58419 4.77 609.1442 3.42 [M-H]- Quercetin 3-(2-glucosylrhamnoside) 8th hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 27 C27H30O16 O=C3C(OC2OC(C)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(O)C=5 DFNXNCCYQRPZMD-UHFFFAOYNA-N HMDB=HMDB0040486,KNApSAcK=C00005417;C00013841,ChEBI=CHEBI:66288,FooDB=FDB007046;FDB020245,LipidMAPS=LMPK12112193;LMPK12112233;LMPK12112234,UNPD=UNPD130770;UNPD18601;UNPD20984;UNPD40983;UNPD46057;UNPD59920 609.14423:30981 610.14758:18710 611.15094:5481 109.02415:22 147.08548:19 151.00427:40 162.99266:25 178.99596:30 204.02806:33 211.04433:18 227.03554:20 229.03358:19 231.05382:18 240.04161:20 246.92987:20 256.03268:24 270.02103:23 271.01938:38 271.02945:59 272.0361:38 272.04578:22 273.03061:18 273.03989:26 274.23141:20 282.32935:20 295.03143:19 299.01776:1646 300.02368:466 300.04855:41 300.9993:18 301.03433:884 302.03488:430 302.06119:18 303.08624:19 313.46005:28 313.47073:20 325.02249:20 325.92801:33 344.06088:19 345.81738:18 346.09418:22 353.65698:18 367.11859:18 402.08984:18 445.06537:18 445.08313:18 445.10129:19 446.08041:872 446.11951:20 447.03958:21 447.07492:212 447.09079:871 448.07324:87 448.09253:278 448.12289:23 449.09219:75 449.11115:17 451.22699:21 453.7775:21 462.078:18 462.16656:18 463.07257:84 463.08765:164 464.09302:171 465.12018:20 607.14008:42 608.13165:64 609.14557:4571 609.23254:33 301.0343; C15H9O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 Kaempferol 3-O-sophoroside_1680 0 1334 0 1977 0 0 0 92726 0 0 0 0 0 1802 828 0 0 0 0 0 0 0 0 0 0 0 0 661 0 0 0 Kaempferol 3-O-sophoroside GM_LeafStem_Neg 92726 4.97 609.14611 3.79 [M-H]- Kaempferol 3-O-sophoroside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 27 C27H30O16 O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5 LKZDFKLGDGSGEO-UHFFFAOYNA-N HMDB=HMDB0037534,KNApSAcK=C00005157;C00005164;C00005165,ChEBI=CHEBI:31743;CHEBI:80528,FooDB=FDB016616;FDB016668;FDB020445;FDB030950,NANPDB=NANPDB_2221,LipidMAPS=LMPK12111666;LMPK12111730,PubChem=90659051;90658606;9986191;5282155,PlantCyc=CPD-15105;CPD-8067,UNPD=UNPD115530;UNPD118324;UNPD124552;UNPD156615;UNPD46517;UNPD82861 51.07804:24 73.02779:21 101.02148:21 107.01662:22 119.03078:29 124.73695:24 150.99927:126 152.00887:52 163.00772:20 164.0054:27 165.01169:36 178.98859:22 178.99342:44 179.00339:97 179.04858:20 187.03255:40 191.07655:27 192.21938:29 199.03604:20 200.04779:23 205.01271:22 212.0507:28 217.05258:45 219.98122:30 223.03067:29 227.00023:28 227.03694:324 228.03978:48 229.03404:19 229.04765:117 239.03032:31 240.04042:31 241.0446:28 242.05341:22 253.66536:31 254.57272:26 255.03094:1357 256.03116:58 256.04224:112 256.06696:20 256.99948:18 257.0332:19 257.04498:82 264.87183:23 265.05621:25 269.03989:24 269.72705:26 281.04932:37 282.40485:21 283.02472:101 283.03775:54 283.85706:25 284.03241:5623 285.039:2879 285.28796:18 286.026:82 286.0423:533 286.423:20 287.03101:23 287.05478:28 301.07715:30 302.2814:28 305.4082:18 309.0368:19 309.04483:49 310.03925:23 311.04599:20 312.06177:23 313.60699:26 320.14255:26 323.0679:25 326.03873:69 327.03912:48 327.05414:116 334.54398:18 339.05365:22 340.05106:18 358.00586:20 373.18665:35 376.09659:43 383.02029:35 392.65442:27 401.08731:20 429.04059:24 429.0842:602 430.08221:114 431.07605:25 432.07831:21 447.09015:37 448.10895:24 453.09424:28 482.69806:25 609.14612:10404 284.03241; C15H8O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 180.06192; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) 145.05179; C6H9O4; OC1COC(C)C(O)C1(O) Quercetin-3-O-rutinoside_1678 0 1791 0 0 0 12462 0 0 0 33993 0 33832 76059 20389 0 0 0 0 0 19812 0 0 0 0 34044 0 0 3472 0 0 0 Quercetin-3-O-rutinoside LE_LeafStem_Neg 76059 4.88 609.14611 3.86 [M-H]- Quercetin-3-O-rutinoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 27 C27H30O16 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C(O)=C5 IKGXIBQEEMLURG-UHFFFAOYNA-N HMDB=HMDB0003249,KNApSAcK=C00005401;C00005413,ChEBI=CHEBI:28527;CHEBI:91643,DrugBank=DB01698,FooDB=FDB000168;FDB002536;FDB007694,NANPDB=NANPDB_67;NANPDB_164;NANPDB_165;NANPDB_166;NANPDB_331;NANPDB_338;NANPDB_344;NANPDB_412;NANPDB_413;NANPDB_770;NANPDB_771;NANPDB_870;NANPDB_1112;NANPDB_1191;NANPDB_1473;NANPDB_1624;NANPDB_1634;NANPDB_1884;NANPDB_1901;NANPDB_2444;NANPDB_2450;NANPDB_3540;NANPDB_3558;NANPDB_3580;NANPDB_4007;NANPDB_4020;NANPDB_4459;NANPDB_4489;NANPDB_4494;NANPDB_4847;NANPDB_5137;NANPDB_5208;NANPDB_5342;NANPDB_5345;NANPDB_5351;NANPDB_5354;NANPDB_5463,STOFF=STOFF_2273,LipidMAPS=LMPK12112050;LMPK12112098,Serum=HMDB0003249,PubChem=5280805,PlantCyc=RUTIN,UNPD=UNPD106784;UNPD112470;UNPD12769;UNPD150726;UNPD161654;UNPD163916;UNPD173943;UNPD180317;UNPD181213;UNPD18161;UNPD187222;UNPD201135;UNPD22133;UNPD23498;UNPD35396;UNPD38544;UNPD39621;UNPD44364;UNPD4945;UNPD62274;UNPD69432;UNPD70943;UNPD77334;UNPD211364 54.01368:30 101.22137:20 123.0077:20 146.65172:19 150.99579:65 151.00606:214 154.21202:20 175.00633:22 178.9973:171 187.00156:25 187.03514:48 189.05353:20 189.06232:27 190.01822:23 190.03226:20 197.01689:18 198.3324:25 201.05615:20 209.00429:20 210.9155:19 213.03923:40 215.03345:35 216.03452:20 218.05022:20 226.02066:22 227.02652:21 230.02991:35 233.05275:24 241.01183:22 242.01453:23 243.0211:71 243.03084:40 243.04181:27 244.02324:19 245.04636:43 254.02116:66 255.00842:29 255.02696:289 255.03926:115 255.07043:25 256.03256:63 258.05069:21 265.0097:36 271:20 271.02045:654 271.0354:128 271.0629:26 271.25082:25 272.02328:90 272.03381:101 273.01776:38 273.03714:53 274.06015:26 277.19925:24 283.01892:18 283.9093:36 285.91006:38 295.54709:21 298.36609:34 298.64816:29 298.99088:23 299.02261:103 299.74521:19 299.97931:19 300.02664:5289 300.05539:41 300.0874:30 300.35419:25 301.03308:3550 302.03244:316 302.04425:249 302.06375:24 303.03128:31 303.04379:71 314.03674:30 317.57733:18 335.52106:19 337.44101:33 340.56369:27 341.02515:19 343.0231:20 343.03821:79 343.0528:23 344.04178:29 353.7879:31 356.17245:19 373.05249:21 373.11688:21 463.0806:33 474.48264:32 475.06122:20 480.97717:33 606.76465:20 607.12305:53 607.15131:20 608.11041:20 608.14313:165 609.14496:10924 609.20557:99 300.02664; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 309.11832; C12H21O9; OC2COC(COC1OC(C)C(O)C(O)C1(O))C(O)C2(O) Flavonol base + 3O, O-Hex-Hex_1681 0 10061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Leaf_Neg-737 AC_Leaf_Neg 10061 4 609.1482 4.26 [M-H]- Panasenoside MS/MS confirmed by negative Annotated 2 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 27 C27H30O16 O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC4=CC(O)=CC(O)=C34)C5=CC=C(O)C=C5 LKZDFKLGDGSGEO-UHFFFAOYNA-N HMDB=HMDB0037534,KNApSAcK=C00005157;C00005164;C00005165,ChEBI=CHEBI:31743;CHEBI:80528,FooDB=FDB016616;FDB016668;FDB020445;FDB030950,NANPDB=NANPDB_2221,LipidMAPS=LMPK12111666;LMPK12111730,PubChem=90659051;90658606;9986191;5282155,PlantCyc=CPD-15105;CPD-8067,UNPD=UNPD115530;UNPD118324;UNPD124552;UNPD156615;UNPD46517;UNPD82861 609.14819:10061 610.15154:3167 611.1549:840 151.0029:16 227.06801:18 229.05002:16 240.03227:22 255.03555:93 256.03119:32 257.03854:16 284.03183:323 285.03894:812 286.03244:37 286.05057:16 357.93378:21 435.37012:17 609.14661:1262 609.19684:18 285.03809; C15H9O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 Quercetin-3,4'-O-di-beta-glucoside_1725 994 2021 503 618 0 683 0 0 0 2564 0 1064 844 1167 521 0 0 0 0 0 0 0 0 0 6493 0 0 0 0 0 0 Quercetin-3,4'-O-di-beta-glucoside ST_LeafStem_Neg 6493 3.81 625.14102 3.51 [M-H]- Quercetin-3,4'-O-di-beta-glucoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 27 C27H30O17 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C=5C=CC(OC4OC(CO)C(O)C(O)C4(O))=C(O)C=5 RPVIQWDFJPYNJM-UHFFFAOYNA-N HMDB=HMDB0037363,KNApSAcK=C00005436,ChEBI=CHEBI:131498,FooDB=FDB016392,LipidMAPS=LMPK12112104,Serum=HMDB0037363,PubChem=5320835,PlantCyc=CPD-14753,UNPD=UNPD197040;UNPD19748;UNPD97074 136.01024:25 148.01387:26 150.99739:169 151.00446:166 154.01424:22 156.62086:22 169.00725:31 175.00237:23 178.99457:75 179.00365:126 180.00398:57 193.00441:18 196.52556:20 211.78424:19 212.04388:25 231.04224:19 255.03043:95 271.01352:40 271.02682:170 272.0181:30 272.02652:26 273.04642:23 273.05692:22 273.13071:20 284.02969:39 298.95007:25 299.01663:467 299.02655:185 299.64005:20 300.02625:2345 300.93472:35 300.99649:23 301.03452:4324 301.06131:28 301.08441:20 302.02524:116 302.03958:659 303.03351:111 303.05392:83 312.01514:24 331.67801:25 342.05429:72 343.05832:19 353.20905:19 372.9603:28 414.88647:30 462.09412:61 463.08536:5625 463.13507:57 464.0903:1416 465.09555:154 465.72342:20 466.08804:23 625.14233:2292 625.18317:62 301.03452; C15H9O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) Flavonol base + 5O, O-Hex, O-Hex_1776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1468 MT_Flower_Neg 17020 4.23 641.1357 3.35 [M-H]- Myricetin 3,3'-digalactoside Top hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+5O Flavonol O-glycosides 27 C27H30O18 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C5=CC(O)=C(O)C(OC4OC(CO)C(O)C(O)C4(O))=C5 FEWRYXXFMHQZRI-UHFFFAOYNA-N HMDB=HMDB0037850,KNApSAcK=C00005743,FooDB=FDB017003,LipidMAPS=LMPK12112414,UNPD=UNPD150746;UNPD152332;UNPD167131 641.13568:17020 642.13903:5329 643.14239:866 178.99234:18 180.00009:44 198.70605:20 206.01845:24 238.29149:18 271.03711:18 315.00772:69 315.02286:63 316.02359:268 317.02936:221 329.03513:27 359.03806:18 360.04669:25 426.71024:34 477.04984:18 477.06982:37 478.06503:120 478.07953:90 479.07883:380 479.12701:19 479.27728:20 480.08527:82 491.06787:23 526.7522:24 548.86829:27 639.2262:22 640.08087:20 640.13062:85 641.13611:2257 641.18372:36 316.0236; C15H8O8; (radical) O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=C(O)C(O)=C(O)C=3 162.05411; C6H10O5; OCC1OCC(O)C(O)C1(O) 162.05411; C6H10O5; OCC1OCC(O)C(O)C1(O) Flavonol base + 3O, 1MeO, O-dHex-dHex_1668 0 0 0 3344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697 0 0 0 AT_LeafStem_Neg-916 AT_LeafStem_Neg 3344 3.52 607.1657 4 [M-H]- Rhamnetin 3-(4-rhamnosylrhamnoside) Third hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+3O+1MeO Flavonol O-glycosides 28 C28H32O15 O=C3C(OC2OC(C)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))=C(OC4=CC(OC)=CC(O)=C34)C=5C=CC(O)=C(O)C=5 DGFGSUOQDJHNFL-UHFFFAOYNA-N HMDB=HMDB0038810,KNApSAcK=C00005515,FooDB=FDB018236,LipidMAPS=LMPK12112616,UNPD=UNPD174559 607.16571:3344 608.16906:3463 609.17242:776 192.21764:18 223.79431:19 241.62135:18 243.03307:27 300.02393:21 313.03189:34 313.04465:129 314.03122:63 314.04553:52 315.05023:424 315.07376:23 316.04367:25 402.4635:37 417.33405:20 435.18762:20 460.11539:39 461.08911:56 461.1069:237 461.12515:78 462.10477:288 463.11505:25 464.09827:22 464.1152:18 607.16876:605 315.05023; C16H11O7; O=C1C(O)=C(OC2=CC(OC)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 146.02992; C9H6O2; O=CC=CC1=CC=C(O)C=C1 146.02992; C9H6O2; O=CC=CC1=CC=C(O)C=C1 Isorhamnetin-3-O-galactoside-6''-rhamnoside_1718 0 0 0 0 0 667 0 0 0 733 0 0 1481 0 0 0 0 0 0 0 0 0 0 0 2133 0 0 507 0 0 0 isorhamnetin-3-O-rutinoside ST_LeafStem_Neg 2133 3.33 623.16176 4.2 [M-H]- Isorhamnetin-3-O-galactoside-6''-rhamnoside Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+3O+1MeO Flavonol O-glycosides 28 C28H32O16 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(OC)C=5 UIDGLYUNOUKLBM-UHFFFAOYNA-N HMDB=HMDB0037746,KNApSAcK=C00005538;C00005548;C00051135,ChEBI=CHEBI:132898,FooDB=FDB000609;FDB016879,NANPDB=NANPDB_415;NANPDB_999;NANPDB_1116;NANPDB_1202;NANPDB_1530;NANPDB_1540;NANPDB_3069;NANPDB_3072;NANPDB_3073;NANPDB_3318;NANPDB_4026;NANPDB_4383;NANPDB_4460;NANPDB_4490;NANPDB_4499;NANPDB_4529;NANPDB_4593;NANPDB_5206;NANPDB_6525;NANPDB_6529;NANPDB_6533,LipidMAPS=LMPK12110586;LMPK12112321,UNPD=UNPD142099;UNPD151938;UNPD159609;UNPD15961;UNPD165709;UNPD171233;UNPD180075;UNPD195068;UNPD197066;UNPD40085;UNPD78891;UNPD80931;UNPD85149;UNPD9985 50.60501:33 90.13152:23 97.78532:20 116.11033:40 123.46427:30 123.6258:51 129.72743:23 144.55391:28 150.99744:50 151.00681:109 162.24406:19 163.00609:18 169.0125:18 171.93243:22 178.98834:18 179.00595:37 186.52449:20 190.99329:19 193.01027:29 196.7603:23 199.0397:27 204.03508:48 205.0495:32 211.35263:45 219.62712:22 228.03554:20 241.51517:31 243.02687:81 243.04037:27 244.03145:69 252.7334:20 254.00087:18 254.02309:27 255.02214:66 255.03252:275 257.04382:48 259.0571:53 259.08521:19 259.42825:22 260.39261:21 269.04865:24 270.00839:25 270.0213:28 271.01004:61 271.02567:195 272.00275:29 272.03275:253 272.04861:23 273.02621:27 273.03894:23 285.02625:26 285.04056:64 286.04047:63 287.04556:74 287.06247:21 287.15433:33 289.0712:25 290.94504:33 299.0159:1145 300.02609:1330 300.28534:20 301.02032:69 301.03256:215 302.03226:24 304.02664:27 304.28284:23 305.83725:24 313.01294:20 313.06519:57 313.35687:21 314.04044:1710 314.07181:19 314.56561:29 315.04977:7561 315.11584:25 316.05368:1321 317.05731:362 318.06641:27 319.89279:18 328.05887:30 338.77328:19 356.56039:18 357.05847:52 358.04935:18 358.06406:22 360.27109:48 381.52448:26 411.26834:18 431.03314:24 432.90906:23 436.24536:24 450.90359:19 452.08963:24 459.09119:24 466.26605:29 469.84528:20 474.71445:21 503.14545:21 532.98016:37 617.51721:26 622.26093:18 622.79272:24 623.01483:27 623.16113:11407 623.21338:53 315.04977; C16H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3 300.02609; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 299.0159; C15H7O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 308.11136; C12H20O9; OC2COC(COC1OC(C)C(O)C(O)C1(O))C(O)C2(O) Flavonol base + 4O, 1MeO, O-Hex-Hex_1801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80896 0 321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1504 MT_Flower_Neg 80896 4.91 655.1488 3.62 [M-H]- Patuletin 3-gentiobioside Top hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+4O+1MeO Flavonol O-glycosides 28 C28H32O18 O=C3C(OC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C(OC)=C(O)C3=4)C=5C=CC(O)=C(O)C=5 WRDDFOFFQDOVRV-UHFFFAOYNA-N HMDB=HMDB0037541,KNApSAcK=C00005646,FooDB=FDB016623,LipidMAPS=LMPK12112893,UNPD=UNPD146182;UNPD7996 655.1488:80896 656.15215:25832 657.15551:6920 105.34892:20 136.54959:32 137.25218:21 151.00047:46 178.99557:53 179.00793:20 204.03947:24 219.02252:23 254.71877:21 257.04602:37 259.0116:20 265.06573:36 271.03876:21 285.04453:22 294.63303:24 299.01056:21 301.0213:23 302.04211:21 309.02698:23 315.01578:261 316.02097:253 318.18396:26 319.41931:22 322.74368:18 329.01086:20 329.03336:177 329.30478:18 329.89386:22 330.03476:1473 331.00214:18 331.04443:3023 331.34604:20 331.8403:28 332.01129:18 332.04953:657 333.04123:89 333.05347:84 334.03696:18 340.02267:20 364.5097:27 369.03488:18 382.03137:19 391.21716:23 408.60553:20 420.3407:19 421.06482:18 461.07544:44 463.08627:19 464.4624:19 471.56277:18 475.08344:18 477.04834:21 477.87222:34 479.06409:20 491.09796:20 492.07477:43 492.0946:95 492.12451:26 493.09756:4141 493.24487:22 493.97314:19 494.09927:981 494.13907:32 495.06552:18 495.10165:143 495.11401:58 496.11734:41 537.97003:22 545.78302:20 550.96204:18 585.07343:18 620.49396:18 655.14941:8346 655.22583:28 655.29614:26 331.0444; C16H11O8; O=C1C(O)=C(OC=2C=C(O)C(OC)=C(O)C1=2)C3=CC=C(O)C(O)=C3 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) Flavonol base + 3O, O-Hex, O-MalonylHex_1887 0 0 0 0 0 2241 0 0 0 8000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1877 GU_LeafStem_Neg 8000 3.9 695.1463 3.36 [M-H]- Kaempferol 3-(6''-malonylglucoside)-7-glucoside Annotation was performed in positive Annotated 3 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 30 C30H32O19 O=C(O)CC(=O)OCC5OC(OC=3C(=O)C=4C(O)=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=4(OC=3(C2=CC=C(O)C=C2)))C(O)C(O)C5(O) PSZBCORWZMVATQ-ZZTUNRACNA-N KNApSAcK=C00005890,LipidMAPS=LMPK12111806,UNPD=UNPD68957 695.1463:8000 696.14965:2697 697.15301:17693 161.02457:26 167.03239:18 167.97083:18 175.00569:20 209.04245:174 209.05449:15 239.05988:64 265.04501:24 269.06723:46 283.01892:116 283.03098:62 284.02734:36 284.03867:18 285.02496:18 285.04166:201 285.05566:54 295.09235:18 295.37076:23 311.06079:23 326.03445:29 327.04663:18 327.99762:18 330.08682:29 351.05362:40 371.08856:39 386.09732:37 401.08768:36 413.08023:40 431.09894:20 447.09595:125 448.07324:21 489.10248:139 489.11716:58 490.11154:19 491.10461:39 491.12418:21 509.0661:18 531.01624:18 533.12073:38 564.14636:29 612.16962:19 637.14075:19 651.159:824 652.15332:129 652.17224:137 653.14105:25 653.16473:19 654.16125:47 654.17902:18 654.22412:18 695.14484:128 285.0417; C15H9O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 Flavonol base + 4O, O-Hex, O-MalonylHex_1913 0 0 0 0 0 5221 0 0 0 7592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1905 GU_LeafStem_Neg 7592 3.88 711.1402 3.1 [M-H]- Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside Top hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 30 C30H32O20 O=C(O)CC(=O)OCC5OC(OC=3C(=O)C=4C(O)=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=4(OC=3(C=2C=CC(O)=C(O)C=2)))C(O)C(O)C5(O) ZLQYEKDHCDLAGO-UHFFFAOYNA-N HMDB=HMDB0029270,KNApSAcK=C00013883,FooDB=FDB000189,LipidMAPS=LMPK12112264,UNPD=UNPD79959 711.1402:7592 712.14355:3504 713.14691:1500 189.91426:37 209.04428:39 271.01785:55 299.01837:109 300.02017:20 301.03543:59 301.04456:76 302.04248:26 313.04153:18 327.32129:19 344.05783:21 355.07126:26 379.75693:18 405.12967:21 423.05853:18 461.93097:18 462.07797:182 462.0979:36 463.0694:63 463.10406:20 466.43481:18 504.13101:22 505.09369:83 506.01929:27 507.12024:19 527.21887:20 625.14136:18 627.14172:20 667.15002:878 668.12421:45 668.16095:104 668.18958:19 669.16479:20 669.18237:20 670.15002:21 711.1413:305 301.0354; C15H9O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 CO2 loss Flavonol base + 4O, O-Hex-dHex-Pen_1971 0 0 0 0 0 0 0 0 0 0 0 9372 8114 4995 0 0 0 0 0 0 0 0 0 0 337 0 0 0 0 0 0 LE_FruitGreen_Neg-757 LE_FruitGreen_Neg 9372 3.97 741.1867 3.65 [M-H]- Quercetin 3-(2G-xylosylrutinoside) Second hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 32 C32H38O20 O=C4C(OC3OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C3(OC2OCC(O)C(O)C2(O)))=C(OC=5C=C(O)C=C(O)C4=5)C6=CC=C(O)C(O)=C6 RLTNQOUWXZXZCS-UHFFFAOYNA-N KNApSAcK=C00005452,LipidMAPS=LMPK12112111,PubChem=5281690,UNPD=UNPD174276;UNPD223050 741.18671:9372 742.19006:3393 743.19342:793 178.99124:16 178.99933:23 271.01572:19 284.02679:17 299.02512:18 300.0174:129 300.02881:443 300.05829:30 301.02869:116 301.04318:42 401.92194:27 416.51965:17 591.12592:17 740.17542:40 740.20258:19 741.18695:1916 300.02664; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 Flavonol base + 3O, O-Hex, O-Hex+C6H9O4_1986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1767 MT_Flower_Neg 2723 3.44 753.1854 3.35 [M-H]- Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside Top hit was used by considering unique masses, identified by negative Annotated 3 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 33 C33H38O20 O=C(O)CC(O)(C)CC(=O)OCC5OC(OC=3C(=O)C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC=3(C2=CC=C(O)C=C2)))C(O)C(O)C5(O) KNBPTHQAIKQFMM-UHFFFAOYNA-N HMDB=HMDB0041357,KNApSAcK=C00005891,FooDB=FDB021280,LipidMAPS=LMPK12111807,UNPD=UNPD51439 753.18542:2723 754.18877:1114 755.19213:298 283.02451:21 284.03558:23 285.0202:22 285.03476:58 389.22437:29 404.00699:20 446.08209:18 447.08121:70 447.09723:64 447.11206:21 449.0899:18 489.10107:42 490.1254:27 529.11511:21 531.10925:33 533.11829:29 571.14655:20 591.14661:74 592.14783:18 604.67847:26 609.17743:19 709.03302:37 738.18176:18 753.18665:328 753.2085:97 285.03476; C15H9O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 Robinin_1969 0 0 0 37335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-1057 AT_LeafStem_Neg 37335 4.57 739.2093 3.24 [M-H]- Robinin Standard confirmed Validated 1 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 33 C33H40O19 O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=5C=C(OC3OC(C)C(O)C(O)C3(O))C=C(O)C4=5)C6=CC=C(O)C=C6 PEFASEPMJYRQBW-UHFFFAOYNA-N KNApSAcK=C00005226;C00005240,ChEBI=CHEBI:8878,FooDB=FDB002528;FDB005906;FDB006528,NANPDB=NANPDB_161,LipidMAPS=LMPK12111685;LMPK12111768,UNPD=UNPD152601;UNPD163423;UNPD185785;UNPD195005;UNPD202704;UNPD38768;UNPD42007;UNPD46639;UNPD62965;UNPD91043 739.20929:37335 740.21264:27111 741.216:9900 152.00807:22 171.85271:24 174.54373:18 178.39177:24 178.9949:22 179.00349:20 180.00749:39 192.99655:18 235.61514:19 249.26709:25 256.04675:22 257.04697:31 257.08295:19 282.04047:33 283.02725:524 283.0668:37 284.0322:1550 284.83249:18 285.03745:533 285.06476:20 286.02039:20 286.03433:20 286.04822:56 293.70392:18 326.04837:20 327.04608:18 327.78726:40 327.82172:18 330.06821:36 363.0625:19 363.10077:18 366.36447:22 369.27524:18 382.10645:25 383.07217:19 396.70779:25 411.07236:18 412.06097:31 415.96597:28 428.30438:21 429.07935:36 429.85019:21 429.95932:18 430.09055:559 431.08875:223 431.10791:72 432.07751:20 432.10165:64 454.62604:18 471.13239:21 473.1105:20 474.09833:20 514.64429:20 539.54315:20 549.15137:19 583.81006:24 593.15118:3296 593.21667:20 593.38:18 594.03876:18 594.12244:88 594.15601:1855 594.95917:21 595.14307:228 595.16406:341 595.2088:19 595.69012:18 596.15027:118 596.18268:37 597.27081:18 597.66461:23 598.34875:20 633.05377:18 650.26666:18 724.06866:21 727.35461:21 739.20947:4955 739.26831:40 284.0322; C15H8O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 Flavonol base + 4O, O-dHex, O-Hex-dHex_1992 0 0 0 10098 0 0 0 0 0 629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-1067 AT_LeafStem_Neg 10098 4 755.2032 3.08 [M-H]- Quercetin 3-neohesperidoside-7-rhamnoside;3-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one MS/MS confirmed, identified in negative Annotated 2 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 33 C33H40O20 O=C4C(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))=C(OC=5C=C(OC3OC(C)C(O)C(O)C3(O))C=C(O)C4=5)C6=CC=C(O)C(O)=C6 WLPJMCCYDZFCBL-UHFFFAOYNA-N KNApSAcK=C00005470;C00007402,ChEBI=CHEBI:68876,LipidMAPS=LMPK12112124;LMPK12112225,UNPD=UNPD121240;UNPD205152 755.20319:10098 756.20654:10779 757.2099:3720 179.00557:27 180.00124:20 202.88687:22 270.02444:25 272.02365:20 298.94254:19 299.01785:390 299.03561:34 299.99527:24 300.02863:241 301.02246:18 301.05453:21 302.04306:23 324.62421:20 325.05423:43 343.03644:18 369.51532:20 386.80859:21 419.79251:31 431.25366:27 440.59354:18 440.85147:26 446.08307:919 446.11118:69 447.09171:432 447.1445:18 448.07108:20 448.09161:46 448.10565:21 492.12222:18 500.13321:28 504.94577:20 575.84058:21 591.1347:20 609.12341:57 609.14557:165 609.18256:42 610.12805:24 610.17261:38 611.14404:18 611.17487:18 611.20612:21 625.1095:29 644.96649:27 717.94067:23 736.15271:25 754.17303:20 754.19818:22 755.20215:3086 755.25262:92 300.0286; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 Flavonol base + 3O, O-dHex, O-Hex-Hex_1994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2537 0 0 403 0 0 0 ST_LeafStem_Neg-1136 ST_LeafStem_Neg 2537 3.4 755.2036 3.61 [M-H]- Kaempferol 3-gentiobioside 7-rhamnoside Top hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+3O Flavonol O-glycosides 33 C33H40O20 O=C4C(OC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC5=CC(OC3OC(C)C(O)C(O)C3(O))=CC(O)=C45)C6=CC=C(O)C=C6 QFSDWLPMRWDFID-UHFFFAOYNA-N HMDB=HMDB0034396,KNApSAcK=C00005234,ChEBI=CHEBI:133218,FooDB=FDB006679;FDB012785,LipidMAPS=LMPK12111762,PubChem=25203808,PlantCyc=CPD1F-431,UNPD=UNPD85608;UNPD86882;UNPD94668 755.20355:2537 756.2069:1157 757.21026:348 151.00557:20 284.02063:58 284.03326:85 285.01782:18 285.03394:70 285.04916:85 286.04034:18 286.05508:22 355.5347:21 383.98294:18 755.20776:811 285.04916; C15H9O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 470.1586; C18H30O14; OCC3OC(OCC1OCC(O)C(O)C1(O))C(O)C(O)C3(OC2OC(C)C(O)C(O)C2(O)) Flavonol base + 4O, O-Hex-Hex, O-dHex_2020 0 0 0 0 0 0 0 0 0 840 0 0 2691 903 0 0 0 0 0 0 0 0 0 0 570 0 0 0 0 0 0 LE_LeafStem_Neg-1128 LE_LeafStem_Neg 2691 3.43 771.1978 2.95 [M-H]- Quercetin 3-sophoroside-7-rhamnoside Annotation was performed in positive Annotated 3 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 33 C33H40O21 O=C4C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC=5C=C(OC3OC(C)C(O)C(O)C3(O))C=C(O)C4=5)C6=CC=C(O)C(O)=C6 CAXLTZYEJPQCKD-UHFFFAOYNA-N KNApSAcK=C00005465,LipidMAPS=LMPK12112119,PubChem=90659298,PlantCyc=CPD-15021,UNPD=UNPD192951;UNPD61120 771.19781:2691 772.20116:863 773.20452:306 299.00629:21 301.02316:20 301.04605:16 343.04178:27 463.07599:17 609.15552:91 610.12317:18 610.13934:17 691.07556:16 771.20068:335 771.23151:44 Hex loss dHex loss Hex loss Flavonol base + 4O, O-Hex-dHex, O-Hex_2019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45076 0 0 0 0 0 0 ST_LeafStem_Neg-1146 ST_LeafStem_Neg 45076 4.65 771.1966 3.42 [M-H]- Quercetin 3-rutinoside 7-galactoside Second hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 33 C33H40O21 O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC5=CC(OC3OC(CO)C(O)C(O)C3(O))=CC(O)=C45)C=6C=CC(O)=C(O)C=6 SPUFXPFDJYNCFD-UHFFFAOYNA-N HMDB=HMDB0037957,KNApSAcK=C00005460;C00005471;C00005472,FooDB=FDB017129,NANPDB=NANPDB_4011,LipidMAPS=LMPK12112062;LMPK12112125;LMPK12112126,UNPD=UNPD125981;UNPD135498;UNPD188715;UNPD18965;UNPD94319 771.19659:45076 772.19994:23831 773.2033:6497 64.85511:18 122.05073:30 125.02065:18 151.00719:40 152.00597:23 178.99969:212 179.99568:19 192.24487:22 221.31647:36 252.87085:20 255.02863:64 264.32184:21 271.02023:64 273.03812:42 274.03961:20 299.01376:134 299.02435:125 300.02432:2602 300.05942:20 301.03104:893 301.15732:22 301.41006:18 302.0304:88 325.03348:23 343.04095:28 367.05884:18 370.46283:18 386.12006:28 387.32959:18 390.22717:18 395.08667:20 408.87839:25 431.32724:27 470.99023:33 499.48669:20 505.10974:65 580.69586:18 582.06262:26 591.12402:19 591.14752:21 635.16333:22 645.15405:19 661.21747:24 738.04865:18 770.19171:63 771.19659:10476 771.26929:64 300.02432; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 472.17224; C18H32O14; OC3OC(COC2OC(C)C(O)C(OC1OC(C)C(O)C(O)C1(O))C2(O))C(O)C(O)C3(O) Flavonol base + 4O, 1MeO, O-Hex, O-Hex, O-Hex_2068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1868 MT_Flower_Neg 71294 4.85 817.2031 2.79 [M-H]- Laricitrin 3,7,5'-triglucoside Top hit was used by considering unique masses. Annotated 3 Flavonol O-glycosides-Flavonol+4O+1MeO Flavonol O-glycosides 34 C34H42O23 O=C3C(OC1OC(CO)C(O)C(O)C1(O))=C(OC=4C=C(OC2OC(CO)C(O)C(O)C2(O))C=C(O)C3=4)C=6C=C(OC)C(O)=C(OC5OC(CO)C(O)C(O)C5(O))C=6 POYUZVAGWZVXKD-UHFFFAOYNA-N KNApSAcK=C00005768,LipidMAPS=LMPK12112475,UNPD=UNPD152998;UNPD187986 817.20306:71294 818.20641:33273 819.20977:9523 180.27094:27 195.21153:18 220.02817:27 223.06577:32 240.7196:20 301.03378:27 315.01569:27 319.51715:24 324.11356:29 325.53998:18 329.02795:73 330.0405:140 330.05786:18 330.2366:22 331.02023:21 331.04596:1453 332.04303:48 332.05521:75 340.38879:21 345.07687:28 356.18082:19 365.93832:18 369.07193:26 372.99695:18 373.05322:39 373.06995:18 374.08148:18 378.45193:18 388.58154:26 417.06613:20 441.27927:30 442.2692:20 450.40521:30 461.37787:49 464.70105:20 464.85046:18 478.08292:31 478.70734:18 485.9986:51 491.10156:20 492.08679:416 493.09836:4615 493.13672:76 493.16077:26 494.10309:951 494.62216:18 495.08878:50 495.10641:222 495.13107:21 496.75064:18 497.85022:18 502.75836:19 509.80261:27 516.73035:18 527.5625:20 535.11475:20 536.11877:18 540.47241:23 543.63013:19 549.55304:21 654.13293:25 654.15594:20 654.49567:25 655.15222:4768 656.09503:20 656.15662:1728 657.12445:54 657.16479:172 658.14337:26 658.22858:18 697.18109:18 716.78949:36 719.26666:41 816.19989:24 817.12085:20 817.20392:7679 817.27826:23 817.35248:25 331.046; C16H11O8; COC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O Flavonol base + 4O, O-Hex-dHex-Hex-Coumaroyl_2155 0 0 0 0 0 0 0 0 0 0 0 0 2261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-1154 LE_LeafStem_Neg 2261 3.35 917.2343 4.47 [M-H]- Quercetin 3-(6'''-p-coumarylglucosyl)(1->2)-rhamnoside 7-glucoside Annotation was performed in positive Annotated 3 Flavonol O-glycosides-Flavonol+4O Flavonol O-glycosides 42 C42H46O23 O=C(OCC6OC(OC5C(OC=3C(=O)C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC=3(C=2C=CC(O)=C(O)C=2)))OC(C)C(O)C5(O))C(O)C(O)C6(O))C=CC7=CC=C(O)C=C7 SHRUKDVTMUBNTL-RUDMXATFNA-N HMDB=HMDB0040485,KNApSAcK=C00006000,ChEBI=CHEBI:66286,FooDB=FDB020244,LipidMAPS=LMPK12112223,UNPD=UNPD122954;UNPD158907 917.23425:2261 918.2376:1103 919.24096:416 223.05927:17 272.0253:18 300.02264:61 300.03607:49 301.03098:17 609.17334:18 723.1911:46 741.16669:51 741.19568:22 742.15509:20 742.20026:19 756.21161:16 917.22675:374 300.0226; C15H8O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 Apigenin_462 0 0 0 0 0 20297 0 5560 32476 0 0 0 0 0 1158 2312 626 0 496 0 0 0 0 0 0 0 0 0 0 0 0 Apigenin GM_Root_Neg 32476 4.51 269.04555 5.89 [M-H]- Apigenin Standard confirmed Validated 1 Flavone O-glycosides-Flavone+3O Flavone O-glycosides 15 C15H10O5 O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 KZNIFHPLKGYRTM-UHFFFAOYSA-N HMDB=HMDB0002124,KNApSAcK=C00003817,ChEBI=CHEBI:18388;CHEBI:58470,DrugBank=DB07352,T3DB=T3D4888,FooDB=FDB002798,NANPDB=NANPDB_167;NANPDB_686;NANPDB_711;NANPDB_937;NANPDB_1874;NANPDB_1893;NANPDB_1908;NANPDB_2234;NANPDB_2385;NANPDB_2752;NANPDB_3296;NANPDB_3425;NANPDB_3430;NANPDB_4518;NANPDB_5112;NANPDB_5124;NANPDB_5165;NANPDB_5300;NANPDB_5344;NANPDB_5347;NANPDB_5353;NANPDB_5356;NANPDB_5473;NANPDB_5713;NANPDB_5858;NANPDB_5987;NANPDB_6278,STOFF=STOFF_6779,BMDB=BMDB02124,LipidMAPS=LMPK12110005,Urine=HMDB0002124,Serum=HMDB0002124,PubChem=25200950;5280443,PlantCyc=CPD-431,UNPD=UNPD48910 52.61583:25 63.02225:18 64.9974:29 65.00369:86 77.04163:100 78.04224:24 79.01655:18 83.01294:48 89.03605:28 93.03452:38 96.01976:20 105.03368:63 107.01163:590 107.43123:23 107.91171:19 108.01444:24 109.76225:24 115.60689:18 117.03395:2624 117.36617:19 117.80094:18 118.03574:393 119.04053:61 121.0279:314 123.02135:24 128.06461:20 129.03514:19 131.04459:18 133.77408:18 135.00317:23 141.03328:23 148.0144:47 149.02225:1526 150.02536:79 151.00127:1554 152.00742:44 153.00119:18 153.00705:19 155.05164:53 156.05244:20 157.02744:24 157.0724:20 157.3779:23 158.06647:25 159.04366:451 160.05003:24 161.02069:29 161.04657:26 161.87016:38 169.0649:145 170.06537:23 171.04289:45 180.05757:76 180.88797:35 181.03363:41 181.05994:169 182.02794:27 182.07208:27 183.04128:167 183.05133:37 184.05334:22 185.02725:26 186.55246:18 195.04225:42 195.0558:26 196.05461:95 197.05336:83 197.06342:16 198.03024:52 198.03839:21 198.06551:72 201.04913:336 201.05597:203 202.05537:44 202.06775:37 204.05615:20 209.0233:20 212.0459:45 213.04916:26 215.29756:20 220.29112:33 224.03455:31 224.0488:62 225.05281:500 225.07202:25 226.05534:91 226.07077:18 227.03009:261 228.04575:25 241.04845:36 252.987:18 254.028:22 260.09052:47 265.08569:19 266.71564:62 268.02829:47 268.96347:20 269.04428:16656 269.09048:101 269.04428; C15H9O5; O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 151.00127; C7H3O4; O=CC1=C(O)C=C(O)C=C1(O) 117.03395; C8H5O; OC1=CC=C(C=C)C=C1 Flavone base + 2O+1MeO_501 0 0 0 0 0 0 2122 0 0 0 2072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-385 GG_Root_Neg 2122 3.33 283.059 5.61 [M-H]- 5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one annotation was performed in positive Annotated 3 Flavone O-glycosides-Flavone+2O+1MeO Flavone O-glycosides 16 C16H12O5 O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3 DANYIYRPLHHOCZ-UHFFFAOYSA-N HMDB=HMDB0132457,KNApSAcK=C00003820,ChEBI=CHEBI:15335;CHEBI:57284,FooDB=FDB002766;FDB016713,NANPDB=NANPDB_1875;NANPDB_1894;NANPDB_1909;NANPDB_2387;NANPDB_3474;NANPDB_4351;NANPDB_5971;NANPDB_6001;NANPDB_6279,LipidMAPS=LMPK12110468,PubChem=25202697;5280442,PlantCyc=CPD-1095,UNPD=UNPD15363 283.05902:2122 284.06237:286 285.06573:148 174.99927:18 183.03891:37 195.05605:20 224.04758:23 239.03726:21 268.03546:80 283.05688:184 15.0214; CH3; C Flavone base + 3O, 1MeO_591 0 0 0 0 0 12561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-403 GG_LeafStem_Neg 12561 4.1 299.0558 6.78 [M-H]- Diosmetin MS/MS confirmed Annotated 2 Flavone O-glycosides-Flavone+3O+1MeO Flavone O-glycosides 16 C16H12O6 O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C(O)=C3 MBNGWHIJMBWFHU-UHFFFAOYSA-N HMDB=HMDB0029676,KNApSAcK=C00001036,ChEBI=CHEBI:4630,FooDB=FDB000861,LipidMAPS=LMPK12110824,UNPD=UNPD113143 299.05582:12561 300.05917:1908 301.06253:233 120.01782:19 151.00476:23 158.04117:45 172.05055:31 182.04276:20 189.01472:20 193.04326:33 199.03972:34 211.03477:19 239.03238:50 255.02715:19 256.02335:18 256.0387:20 283.02902:38 284.0329:266 285.02829:42 286.02948:19 286.04697:39 299.05444:868 299.05444; C16H11O6; O=C(C=1OCC=2C(O)=C(O)C=CC=2(C=1))C=3C=CC(O)=CC=3(O) 284.0329; C15H8O6; O=C(C=1C=CC(O)=CC=1(O))COCC2=CC=CC(O)=C2(O) 15.0215; CH3; C Flavone + 2O + 2MeO_657 0 0 0 0 0 0 1499 0 0 0 1460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-530 GG_Root_Neg 1499 3.18 313.0702 5.72 [M-H]- Gnaphaliin CH3 loss can be found Annotated 3 Flavone O-glycosides-Flavone+2O+2MeO Flavone O-glycosides 17 C17H14O6 O=C1C(OC)=C(OC=2C(OC)=C(O)C=C(O)C1=2)C3=CC=CC=C3 OWQLBLNRUZULFV-UHFFFAOYSA-N HMDB=HMDB0030544,KNApSAcK=C00004556,FooDB=FDB002418,LipidMAPS=LMPK12113093,UNPD=UNPD83098 313.07022:1460 314.07357:361 315.07693:138 141.02953:19 227.03419:20 298.02859:20 298.04666:52 299.05386:18 313.06537:59 CH3 loss Flavone base + 3O, 2MeO_729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4859 0 0 0 0 0 0 0 333 OS_LeafStem_Neg-255 OS_LeafStem_Neg 4859 3.69 329.067 4.91 [M-H]- 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one Top hit was used by considering unique masses. Annotated 3 Flavone O-glycosides-Flavone+3O+2MeO Flavone O-glycosides 17 C17H14O7 O=C1C(OC)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(OC)=C(O)C=3 ZSPZNFOLWQEVQJ-UHFFFAOYSA-N KNApSAcK=C00004640,ChEBI=CHEBI:70008,NANPDB=NANPDB_1849;NANPDB_5856,LipidMAPS=LMPK12112761,UNPD=UNPD134022 329.06699:4859 330.07034:997 331.0737:157 152.01091:16 268.04291:16 271.01389:49 271.02899:60 272.02859:87 281.98163:24 285.04089:36 299.01624:52 299.03311:16 300.02081:37 314.0311:35 329.06717:445 329.06; C17H13O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1; Cosmosiin_1115 0 0 0 0 0 0 0 1411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-495 GM_LeafStem_Neg 1411 3.15 431.0975 4.2 [M-H]- Cosmosiin Annotation was performed in positive Validated 1 Flavone O-glycosides-Flavone+3O Flavone O-glycosides 21 C21H20O10 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(O)C=C4 KMOUJOKENFFTPU-UHFFFAOYNA-N HMDB=HMDB0037340,KNApSAcK=C00001017;C00004143,ChEBI=CHEBI:16778;CHEBI:77722;CHEBI:132818,FooDB=FDB003911;FDB016362;FDB020153,NANPDB=NANPDB_7;NANPDB_818;NANPDB_1851;NANPDB_2236;NANPDB_2237;NANPDB_2440;NANPDB_4242;NANPDB_4650;NANPDB_4657;NANPDB_4664;NANPDB_4670;NANPDB_4676;NANPDB_5110;NANPDB_5140;NANPDB_5167;NANPDB_5273;NANPDB_5477;NANPDB_5593;NANPDB_5659;NANPDB_5717;NANPDB_5860;NANPDB_5885;NANPDB_5893;NANPDB_5901;NANPDB_5908;NANPDB_5913;NANPDB_5920;NANPDB_6043;NANPDB_6126;NANPDB_6136;NANPDB_6301;NANPDB_6302,LipidMAPS=LMPK12110336;LMPK12110343,PubChem=5280704,PlantCyc=APIGENIN-7-O-BETA-D-GLUCOSIDE,UNPD=UNPD107039;UNPD112511;UNPD43826;UNPD70620;UNPD76301;UNPD78406;UNPD87781;UNPD88028;UNPD94986;UNPD229433 431.09747:1411 432.10082:447 433.10418:18 161.03612:20 163.03821:29 212.04565:18 223.14041:20 267.12195:21 269.04376:90 311.05215:25 430.16922:20 431.09372:39 269.0438; C15H9O5; OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 162.0499; C6H10O5; OCC1OCC(O)C(O)C1O Plantaginin_1196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663 0 0 0 Plantaginin ZM_Leaf_Neg 663 2.82 447.09328 4.07 [M-H]- Plantaginin Standard confirmed Validated 1 Flavone O-glycosides-Flavone+4O Flavone O-glycosides 21 C21H20O11 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C4=CC=C(O)C=C4 VUGRLRAUZWGZJP-UHFFFAOYNA-N KNApSAcK=C00004220,ChEBI=CHEBI:80895,LipidMAPS=LMPK12111109,UNPD=UNPD123448;UNPD86610 117.03509:18 136.98642:105 137.98341:21 137.98859:23 155.04503:38 157.07648:20 165.00368:20 171.05101:24 173.05753:18 177.99315:24 182.04094:20 185.02071:18 186.0372:36 189.04997:21 192.00876:20 200.04279:24 201.05824:19 211.04562:35 212.04697:113 212.42657:18 213.38203:19 214.02286:19 215.06409:30 224.70749:20 227.03485:46 227.04791:18 228.03661:18 241.3324:18 255.01735:20 255.03528:24 268.0304:18 283.02396:150 283.94394:20 284.03244:2347 284.052:21 284.97729:18 285.01343:31 285.03772:1947 285.52487:20 286.03851:116 286.04727:108 287.03537:39 302.2233:20 318.99326:27 348.93243:18 352.79361:31 431.51788:18 439.26297:20 447.09198:4538 284.03244; C15H8O6; O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C3=CC=C(O)C=C3 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) Luteolin-4'-O-glucoside_1190 0 2722 0 0 0 10872 0 17495 0 23690 0 0 0 0 1425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Luteolin-4'-O-glucoside GU_LeafStem_Neg 23690 4.37 447.09328 4.47 [M-H]- Luteolin-4'-O-glucoside Standard confirmed Validated 1 Flavone O-glycosides-Flavone+4O Flavone O-glycosides 21 C21H20O11 OCC1OC(OC2=CC=C(C=C2O)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O UHNXUSWGOJMEFO-UHFFFAOYNA-N HMDB=HMDB0038468,KNApSAcK=C00004276,ChEBI=CHEBI:68986,FooDB=FDB017827,NANPDB=NANPDB_1865;NANPDB_5472,LipidMAPS=LMPK12110652,UNPD=UNPD117702;UNPD130607;UNPD132905;UNPD167001;UNPD192068;UNPD31082 105.03133:20 107.01506:27 133.02777:261 134.02853:21 135.03035:18 137.22452:23 141.51636:27 147.04433:35 148.44595:20 150.99545:150 151.00806:108 152.00276:55 152.7552:30 153.01112:23 155.04269:22 171.04662:19 173.05086:19 173.05908:27 175.03514:74 175.04335:134 177.01936:20 177.04796:36 187.04057:51 196.19527:39 196.32727:19 196.76834:25 197.0589:47 198.03268:42 199.0349:141 199.04468:72 200.04178:47 201.01929:28 202.01588:38 203.02667:26 212.38182:19 213.04742:23 213.062:31 215.02892:25 217.05124:27 218.05862:30 219.61064:29 227.03302:55 239.04741:26 241.0497:94 242.05023:26 257.0423:22 258.04172:38 267.02945:18 281.10071:18 281.74164:41 284.01953:34 284.02969:24 285.0387:11946 286.04202:2116 286.99777:49 287.04483:340 327.04129:41 413.10495:20 447.09167:1765 447.12241:23 285.0387; C15H9O6 163.061; C6H11O5; OCC1OCC(O)C(O)C1(O) 29.00511; CHO; CO 27.99324; CO; C=O Flavone base + 3O, 1MeO, O-Hex_1254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1273 1315 0 0 0 0 0 0 3305 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-410 OS_LeafStem_Neg 3305 3.52 461.1089 4.28 [M-H]- Diosmetin 7-O-beta-D-glucopyranoside Second hit was used by considering unique masses. Annotated 3 Flavone O-glycosides-Flavone+3O+1MeO Flavone O-glycosides 22 C22H22O11 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C=4C=CC(OC)=C(O)C=4 WKUHPOMCLBLCOV-UHFFFAOYNA-N HMDB=HMDB0037451,KNApSAcK=C00004357,FooDB=FDB016510,NANPDB=NANPDB_4654;NANPDB_4661;NANPDB_4667;NANPDB_4668;NANPDB_4673;NANPDB_4674;NANPDB_4679;NANPDB_4680,LipidMAPS=LMPK12110810,UNPD=UNPD153461;UNPD29039;UNPD61394;UNPD70911 461.10895:3305 462.1123:1444 463.11566:166 132.33142:30 148.01695:16 149.02548:16 151.00008:67 217.05156:16 224.08211:22 283.02866:53 284.01251:23 284.03113:88 284.04456:81 285.02405:42 285.04114:28 285.05267:17 286.0531:21 295.64587:17 299.05536:522 299.07816:18 300.05988:66 300.07181:17 341.06473:16 461.1084:624 299.05536; C16H11O6; COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 151.00008; C7H3O4; O=CC=1C(O)=CC(O)=CC=1(O) 162.05304; C6H10O5; OCC1OCC(O)C(O)C1(O) Flavone base + 3O, 2MeO, O-HexA_1402000 0 0 0 0 0 1657 0 0 0 1877 0 0 0 0 4666 22721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_LeafStem_Neg-1402-B MT_LeafStem_Neg 22721 4.36 505.09876 4.45 [M-H]- Tricin 7-glucuronoside 4th hit was used by considering unique masses. Annotated 3 Flavone O-glycosides-Flavone+3O+2MeO Flavone O-glycosides 23 C23H22O13 O=C(O)C4OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C=3C=C(OC)C(O)=C(OC)C=3)C(O)C(O)C4(O) HJWFFBNADKDQPV-UHFFFAOYNA-N HMDB=HMDB0033894,KNApSAcK=C00004464,FooDB=FDB012089,LipidMAPS=LMPK12110864,UNPD=UNPD98448 505.09796:31043 505.14163:95 505.25223:33 505.38171:23 505.52765:40 506.03741:26 506.10226:8731 506.14957:73 506.16589:33 506.22098:22 506.27609:19 506.77438:20 507.05853:79 507.10315:1652 508.11121:303 509.08527:36 509.1171:22 509.24542:21 510.02069:25 510.09937:22 510.18393:18 510.60718:25 57.03486:28 71.01348:20 85.02905:119 89.02291:38 99.00848:26 113.02326:388 139.00505:21 154.55489:18 175.02289:66 175.02942:96 258.01175:25 271.01932:49 285.03995:19 297.99829:20 299.01636:157 299.02942:65 299.73059:24 300.02615:20 301.01755:23 301.02802:19 313.02246:25 313.03876:33 313.07327:20 314.04047:323 315.03705:20 315.05005:50 316.02914:28 319.17987:27 328.05334:38 329.06778:1390 330.05624:28 330.07291:307 331.0643:75 401.12088:22 402.07254:20 425.08615:50 443.07764:21 461.10626:20 478.4212:23 504.09277:61 505.06808:68 505.0946:1250 329.06778; C17H13O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 176.02682; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O) Flavone base + 3O, 2MeO, O-Hex_1362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6022 21415 411 0 0 0 0 0 17349 0 0 0 0 1341 423 0 1075 MT_LeafStem_Neg-635 MT_LeafStem_Neg 21415 4.33 491.1197 4.17 [M-H]- Tricin 7-glucoside Top hit was used by considering unique masses, identified by positive Annotated 3 Flavone O-glycosides-Flavone+3O+2MeO Flavone O-glycosides 23 C23H24O12 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C=4C=C(OC)C(O)=C(OC)C=4 JGXFMIJHKASCIZ-UHFFFAOYNA-N HMDB=HMDB0030553,KNApSAcK=C00004444,ChEBI=CHEBI:75349;CHEBI:131776,FooDB=FDB002429,NANPDB=NANPDB_3324;NANPDB_3343,LipidMAPS=LMPK12110860,UNPD=UNPD35404 491.11969:21415 492.12304:5790 493.1264:1210 117.27742:20 149.02325:17 149.02998:21 151.00325:25 161.55261:18 195.07472:26 196.34598:18 215.03642:23 240.0797:18 243.01927:21 243.07173:24 255.01289:29 255.02335:30 255.03145:60 271.02008:23 271.04044:38 273.3522:35 282.01904:20 285.04114:44 299.02243:271 300.05505:19 301.08533:20 310.04382:22 311.89975:20 313.03537:20 314.04193:289 314.05255:140 315.0253:18 315.04962:132 315.06705:22 316.04797:65 318.80643:25 322.44235:22 329.06424:1368 329.07559:364 330.06854:302 330.08932:20 371.06717:43 372.086:27 376.4859:20 463.3147:19 469.6322:21 475.07587:29 490.10556:25 490.12109:22 491.06769:19 491.11465:2598 329.0642; C17H13O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 Flavone base + 4O, O-MalonylHex_1466 0 0 0 0 0 6034 0 0 0 15860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1620 GU_LeafStem_Neg 15860 4.2 533.0933 4.58 [M-H]- Luteolin 7-O-(6''-malonylglucoside) Top hit was used by considering unique masses. Annotated 3 Flavone O-glycosides-Flavone+4O Flavone O-glycosides 24 C24H22O14 O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C=3C=CC(O)=C(O)C=3)C(O)C(O)C4(O) RNDGJCZQVKFBPI-UHFFFAOYNA-N KNApSAcK=C00001067,ChEBI=CHEBI:6579,FooDB=FDB000139;FDB017834,LipidMAPS=LMPK12110636,UNPD=UNPD68616;UNPD88842 533.09332:15860 534.09667:4583 535.10003:826 151.00064:48 157.06911:18 162.99814:20 184.05072:20 197.05846:20 199.03377:21 200.03871:20 227.03712:37 228.04602:20 229.04921:36 239.03377:20 255.02936:237 256.00873:18 256.03741:20 257.04062:40 257.57864:26 267.47397:29 284.03094:1344 285.03763:2161 285.06232:24 285.16333:18 286.02859:92 286.04004:273 298.04919:24 320.89792:19 368.78775:33 489.10419:2484 489.1965:20 490.10373:379 490.12756:77 490.14807:20 491.10651:178 533.09467:51 533.11035:18 285.0376; C15H9O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 Flavone base + 3O, O-Hex-Pen_1547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42784 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1360 OP_Root_Neg 42784 4.63 563.1399 4.71 [M-H]- Apiin MS/MS confirmed Annotated 2 Flavone O-glycosides-Flavone+3O Flavone O-glycosides 26 C26H28O14 O=C3C=C(OC4=CC(OC2OC(CO)C(O)C(O)C2(OC1OCC(O)(CO)C1(O)))=CC(O)=C34)C5=CC=C(O)C=C5 NTDLXWMIWOECHG-UHFFFAOYNA-N HMDB=HMDB0030843,KNApSAcK=C00001019,ChEBI=CHEBI:15932,FooDB=FDB002801,NANPDB=NANPDB_3298,LipidMAPS=LMPK12110337,PubChem=25244999;5280746,PlantCyc=7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU,UNPD=UNPD101755;UNPD104504;UNPD139848;UNPD37324;UNPD222358 563.13989:42784 564.14324:16736 565.1466:4692 61.31014:17 77.6813:16 83.63538:20 101.02108:17 108.01884:16 111.71782:31 127.21722:18 131.03386:19 140.92006:20 141.64171:20 151.11551:31 165.20004:21 180.24255:16 181.06862:16 191.05759:29 209.06502:44 210.08464:16 211.03893:17 223.03604:33 236.05025:73 237.05305:325 239.03412:38 240.07178:18 249.05475:49 249.06384:36 250.9993:17 251.03401:2103 252.03528:428 252.04527:166 252.17213:17 253.02841:17 253.04338:109 253.18137:22 253.27292:17 254.0611:36 254.07243:17 255.05907:16 263.7919:53 264.03848:34 264.05179:19 265.05014:528 266.01904:22 266.05252:38 267.02728:50 267.05997:40 268.03293:60 269.00861:18 269.04459:7731 269.55566:16 270.02875:60 270.04733:1320 271.04773:196 278.47659:19 282.04633:32 282.05643:17 283.05505:19 283.0816:18 284.06583:16 293.04352:38 295.05481:26 300.07135:22 311.05542:411 311.07596:16 312.0542:35 313.05984:21 323.04602:16 323.06012:37 334.04306:16 335.05536:37 336.07831:18 336.97711:16 341.05789:16 461.99249:23 509.12015:17 546.12006:19 546.14117:25 546.16339:20 562.11475:48 562.13818:17 562.16235:16 563.13971:994 269.04459; C15H9O5; O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 294.09512; C11H18O9; OCC2OCC(OC1OCC(O)C(O)C1(O))C(O)C2(O) Flavone base + 3O, O-HexA-HexA_1709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2992 29037 1630 0 7486 0 0 0 0 0 0 0 0 0 0 0 0 MT_LeafStem_Neg-859 MT_LeafStem_Neg 29037 4.46 621.1094 4.05 [M-H]- Apigenin 7-glucuronosyl-(1->2)-glucuronide Top hit was used by considering unique masses. Annotated 3 Flavone O-glycosides-Flavone+3O Flavone O-glycosides 27 C27H26O17 O=C(O)C5OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C3=CC=C(O)C=C3)C(OC4OC(C(=O)O)C(O)C(O)C4(O))C(O)C5(O) SJFTVAAHLRFBST-UHFFFAOYNA-N KNApSAcK=C00004161;C00035270,FooDB=FDB000152,NANPDB=NANPDB_1855,LipidMAPS=LMPK12110359,UNPD=UNPD192086;UNPD71954 621.10938:29037 622.11272:9178 623.11608:2404 59.01238:22 71.01102:39 72.99515:42 85.02421:25 85.03385:47 89.27835:18 91.02817:42 99.00835:20 113.02209:219 131.03246:22 132.0313:32 149.02834:22 157.01535:41 159.03232:25 163.01653:23 170.37085:18 175.02296:132 176.02979:20 193.03209:310 193.04144:74 194.03995:46 207.43703:25 209.10614:19 235.04492:65 235.05202:19 268.03726:23 269.04254:262 269.05258:169 270.03229:18 270.05344:49 275.93555:19 289.05859:21 289.66461:20 310.10132:20 311.04816:29 350.98587:18 351.05728:2406 351.08569:28 352.05841:248 353.0643:84 492.24973:25 534.13135:36 555.3725:19 621.10687:1096 269.0425; C15H9O5; O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 Flavone base + 3O, 1MeO, O-HexA-HexA_1790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1978 0 0 0 0 0 0 355 0 0 0 0 703 0 0 0 MT_LeafStem_Neg-938 MT_LeafStem_Neg 1978 3.3 651.1224 4.05 [M-H]- Luteolin 3'-methyl ether 7-glucuronosyl-(1->2)-glucuronide Second hit was used by considering unique masses. Annotated 3 Flavone O-glycosides-Flavone+3O+1MeO Flavone O-glycosides 28 C28H28O18 O=C(O)C5OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C3=CC=C(O)C(OC)=C3)C(OC4OC(C(=O)O)C(O)C(O)C4(O))C(O)C5(O) MEUYKMSNZLTEBE-UHFFFAOYNA-N KNApSAcK=C00004346,LipidMAPS=LMPK12110778,UNPD=UNPD148836;UNPD72431 651.12238:1978 652.12573:829 653.12909:135 72.98783:20 113.01853:54 113.02765:20 117.01464:30 157.01442:18 193.0329:53 193.04025:17 198.97125:32 299.05551:20 351.0462:87 351.06265:41 352.0701:19 651.11377:178 299.0555; C16H11O6; O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(OC)=C(O)C=3 Flavone base + 3O, 2MeO, O-HexA-HexA_1856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439 0 0 0 0 0 0 2397 0 0 0 0 7815 0 0 895 ZM_Leaf_Neg-900 ZM_Leaf_Neg 7815 3.89 681.1317 3.98 [M-H]- Tricin 7-diglucuronoside Top hit was used by considering unique masses. Annotated 3 Flavone O-glycosides-Flavone+3O+2MeO Flavone O-glycosides 29 C29H30O19 O=C(O)C5OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C=3C=C(OC)C(O)=C(OC)C=3)C(OC4OC(C(=O)O)C(O)C(O)C4(O))C(O)C5(O) RDNMWJOGZVGRGW-UHFFFAOYNA-N HMDB=HMDB0037460,FooDB=FDB016522,UNPD=UNPD133218 681.13165:7815 682.135:2054 683.13836:545 89.02468:17 113.02395:17 115.00275:18 131.0369:98 149.04179:35 157.01047:16 175.02661:51 193.02986:26 193.0383:16 255.96548:18 289.05487:33 315.06033:35 329.06363:33 333.04395:20 351.05603:307 352.03247:16 352.06339:33 402.11169:17 576.14398:16 664.10712:17 679.29047:17 680.15021:16 681.133:638 329.06778; C17H13O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 Flavone base + 3O, 2MeO, O-Hex, O-HexA_1825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3777 0 0 0 0 526 0 0 0 OS_LeafStem_Neg-740 OS_LeafStem_Neg 3777 3.58 667.1552 4.05 [M-H]- UNPD181145 10th hit was used by considering unique masses. Annotated 3 Flavone O-glycosides-Flavone+3O+2MeO Flavone O-glycosides 29 C29H32O18 COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O RXBHGYDCENBXLU-UHFFFAOYNA-N UNPD=UNPD181145 667.15515:3777 668.1585:892 669.16186:268 299.03525:25 310.229:27 314.05304:79 316.04871:18 329.05579:170 329.06763:339 329.08914:17 330.06317:65 330.08844:18 331.13141:21 461.12222:16 505.12137:24 667.13501:121 667.15192:444 329.06778; C17H13O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one_1114 0 0 0 0 0 21336 723 0 0 18267 0 0 0 0 318 0 0 0 0 0 0 0 1272 0 0 0 0 966 0 0 0 Isovitexin(4) GG_LeafStem_Neg 21336 4.33 431.09837 3.95 [M-H]- 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one Standard confirmed, AT peak is in source fragment, but GU is true Validated 1 Flavone C-glycosides-Flavone+3O+1EtOH Flavone C-glycosides 21 C21H20O10 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4 MYXNWGACZJSMBT-UHFFFAOYNA-N HMDB=HMDB0127106,KNApSAcK=C00001059;C00006099,ChEBI=CHEBI:18330;CHEBI:58447,FooDB=FDB000614;FDB016656,NANPDB=NANPDB_819;NANPDB_619;NANPDB_700;NANPDB_701;NANPDB_837;NANPDB_1637;NANPDB_2453;NANPDB_2755;NANPDB_3322,LipidMAPS=LMPK12110201;LMPK12110338,PubChem=162350,PlantCyc=ISOVITEXIN,UNPD=UNPD125225;UNPD181470;UNPD189755;UNPD193809;UNPD36796;UNPD42090;UNPD63807;UNPD214761 79.024:22 80.54824:36 97.84589:31 116.03455:18 117.03086:44 117.03856:84 121.02628:65 121.03448:34 123.04424:21 125.02792:25 133.02357:24 135.04535:122 148.02275:20 149.0257:36 152.47951:21 152.75031:19 159.04472:139 161.02226:255 161.99057:20 162.02855:31 162.59735:23 163.04066:47 165.02164:132 167.03613:34 171.37119:20 173.00603:18 173.02156:20 175.03717:46 175.04819:30 177.01277:19 179.03828:35 180.0719:26 182.04059:18 183.04572:57 183.05646:19 183.07924:18 183.09175:23 185.02629:58 185.06808:30 188.0141:28 190.01987:21 191.03915:18 193.06863:21 195.02245:28 195.09247:31 195.98051:27 196.05486:75 197.06059:73 197.52852:28 198.60748:27 201.05753:28 201.76753:41 203.04007:91 204.04222:20 207.73352:28 209.06139:19 210.06342:21 210.07433:25 211.01373:27 211.06992:55 211.07976:21 213.05316:24 214.05959:18 215.07385:33 215.08391:53 221.06628:26 223.04245:45 224.04413:51 225.06265:21 227.07428:26 233.77406:26 239.03229:37 239.06714:20 239.08018:47 240.91331:24 247.03046:27 248.0423:18 251.07039:48 251.60443:22 253.04469:30 253.96796:18 254.0547:46 254.06441:26 254.4203:18 255.06317:25 265.03702:28 265.08832:19 268.04333:275 269.04019:256 269.05276:297 270.05023:89 279.03403:19 279.07159:48 281.04709:730 282.05566:497 283.00272:28 283.06201:3742 283.51688:30 284.06363:673 284.27008:23 284.51593:29 284.99246:24 285.06927:261 293.03506:19 293.05341:76 295.04666:30 295.06186:248 296.06546:19 297.0354:26 303.06735:31 305.06384:24 305.08084:27 307.91422:25 308.02499:18 308.05469:21 309.04233:117 309.0643:24 311.05676:6888 311.28452:20 312.06073:1368 312.60477:30 312.68909:18 313.05347:83 313.06564:296 318.64954:20 321.03778:25 323.04742:274 323.06009:527 324.06027:85 325.07187:108 326.05484:18 326.06598:23 333.55096:25 338.06857:24 339.05411:20 340.08118:20 340.93085:20 341.06854:2945 342.07111:561 342.2421:21 343.07492:91 343.26978:18 353.05789:107 353.0712:46 356.07892:21 357.45233:56 365.06049:20 371.07941:26 377.07513:39 378.082:19 383.08572:18 384.09109:26 384.10175:20 385.10788:20 387.84616:19 395.06784:46 395.08701:66 396.07196:20 413.07925:26 413.0997:104 414.09067:89 415.08737:30 415.10492:23 430.09167:25 430.73621:18 431.09995:5652 431.22195:24 341.06854; C18H13O7; O=C1C=C(OC2=CC(O)=C(C(O)=C12)COCCO)C3=CC=C(O)C=C3 311.05676; C17H11O6; O=C1C=C(OC2=CC(O)=C(C(O)=C12)CCO)C3=CC=C(O)C=C3 283.06201; C16H11O5; O=C1C=C(OC2=CC(O)=C(C(O)=C12)C)C3=CC=C(O)C=C3 120.0432; C4H8O4; OCC(O)C(O)CO 90.0314; C3H6O3; OCC(O)CO 27.9948; CO; C=O Luteolin-6-C-glucoside_1191 0 0 0 0 0 1704 0 0 0 432 0 0 0 0 0 0 0 0 0 0 0 0 6799 0 0 0 0 879 0 0 0 Luteolin-6-C-glucoside OS_LeafStem_Neg 6799 3.83 447.09328 3.59 [M-H]- Luteolin-6-C-glucoside Standard confirmed Validated 1 Flavone C-glycosides-Flavone+4O+1EtOH Flavone C-glycosides 21 C21H20O11 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4 ODBRNZZJSYPIDI-UHFFFAOYNA-N HMDB=HMDB0127356,KNApSAcK=C00001055;C00006104,ChEBI=CHEBI:17965;CHEBI:58333,FooDB=FDB001707;FDB012395;FDB016650;FDB018245,NANPDB=NANPDB_677;NANPDB_1215;NANPDB_2347;NANPDB_2455;NANPDB_2757;NANPDB_3319;NANPDB_6283,LipidMAPS=LMPK12110469;LMPK12110473,PubChem=49852298,PlantCyc=ISOORIENTIN;CPD-12657,UNPD=UNPD117721;UNPD168842;UNPD178053;UNPD29454;UNPD81821 105.02926:22 109.02572:25 117.03571:28 125.02348:27 133.02428:56 133.03502:18 134.02991:24 134.04192:39 145.03427:43 147.04295:41 148.01279:18 156.0479:25 161.02437:73 162.5965:20 162.99846:31 163.00504:75 163.03532:38 164.00877:20 165.01205:67 173.02596:20 175.03592:22 176.00691:21 176.01907:29 176.03795:23 179.03682:20 179.06776:34 185.01448:25 185.05145:22 191.02722:27 192.03671:20 196.06372:29 196.86807:37 197.05403:18 197.07236:35 199.01891:20 199.03992:130 199.07758:44 200.04916:19 201.01964:38 202.03076:18 203.03426:65 205.01949:20 207.94493:18 211.03712:57 212.04326:18 213.05032:18 213.06454:18 214.01613:28 215.02818:20 215.04294:20 216.0477:24 217.05666:28 218.36618:21 223.08556:24 226.02499:44 226.04878:18 227.03221:83 227.06259:42 227.70491:25 228.74249:25 228.85448:20 231.05444:23 239.03052:23 240.04224:20 240.10167:25 241.03706:65 241.05042:38 242.02388:18 243.0309:49 251.02156:26 251.03444:25 253.04047:49 253.05705:58 255.01633:19 255.02913:47 255.04541:20 255.06166:60 255.0728:18 256.02869:29 256.86026:21 257.04166:43 257.07446:18 257.4689:45 258.45645:22 259.05225:22 265.06522:32 267.03821:25 267.10846:39 268.02853:40 268.03949:21 269.04025:128 269.05118:60 270.03772:74 271.05133:67 272.21875:21 281.03885:25 282.04639:24 282.28534:21 282.98752:20 283.05835:43 284.01981:98 284.03329:221 284.06543:41 285.03894:426 285.0611:49 286.04495:97 287.41919:21 296.02509:35 297.03683:836 298.03918:203 298.04965:602 298.06924:19 299.05753:620 299.25153:19 300.03259:18 300.05624:296 300.08524:35 300.09567:20 309.02039:23 309.03342:81 311.05765:233 312.04636:38 312.0567:44 313.02618:157 313.03842:63 313.07394:30 314.03189:18 315.04071:27 324.0448:21 325.03348:102 326.04034:45 326.04837:20 327.04874:3322 328.05298:569 329.0347:22 329.0571:149 329.39227:21 330.0683:19 331.89032:25 333.16168:29 337.01529:22 337.04199:18 339.05197:404 339.07104:45 340.04749:21 340.05972:20 341.03116:23 341.06506:118 341.07672:79 342.05252:18 347.82773:37 353.06723:29 354.06653:18 355.3013:20 356.32669:38 357.05905:2220 358.06485:489 359.0654:178 364.0498:19 365.05759:18 369.04999:24 369.0614:66 370.0455:20 370.05756:31 370.06949:21 371.07755:66 381.06204:82 383.09094:33 387.07657:54 388.07727:18 389.0715:19 394.04666:24 397.0593:56 399.06647:64 400.08142:21 405.68842:23 410.0607:28 411.06186:21 411.08676:19 418.08231:25 428.07602:20 429.07629:225 429.09503:95 430.09167:99 442.0658:36 445.07639:177 446.08276:359 447.09174:4473 447.14334:28 357.05905; C18H13O8; O=C1C=C(OC2=CC(O)=C(C(O)=C12)COCCO)C=3C=CC(O)=C(O)C=3 327.04874; C17H11O7; O=C1C=C(OC2=CC(O)=C(C(O)=C12)CCO)C=3C=CC(O)=C(O)C=3 120.043; C4H8O4; OCC(O)C(O)CO 90.0327; C3H6O3; OCC(O)CO Luteolin-8-C-glucoside_1189 0 0 0 0 0 1676 0 0 0 1109 0 0 0 0 0 0 0 0 0 0 0 0 834 0 0 0 0 0 0 0 0 Luteolin-8-C-glucoside GG_LeafStem_Neg 1676 3.22 447.09328 3.7 [M-H]- Luteolin-8-C-glucoside Standard confirmed Validated 1 Flavone C-glycosides-Flavone+4O+1EtOH Flavone C-glycosides 21 C21H20O11 O=C1C=C(OC2=C1C(O)=CC(O)=C2C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C(O)=C4 PLAPMLGJVGLZOV-UHFFFAOYNA-N HMDB=HMDB0030614,KNApSAcK=C00001078;C00006355,ChEBI=CHEBI:7781,FooDB=FDB002510,NANPDB=NANPDB_678;NANPDB_2454;NANPDB_2756;NANPDB_3329;NANPDB_6282,LipidMAPS=LMPK12110470;LMPK12110509,PubChem=90658326,PlantCyc=CPD-15083,UNPD=UNPD11024;UNPD158283;UNPD171134;UNPD39841;UNPD41484;UNPD213353 57.81124:19 77.03645:22 91.05297:28 95.01056:20 97.02972:20 109.02711:24 125.02364:55 131.04898:48 133.01825:20 133.02893:213 134.03856:42 138.24884:18 147.01027:18 147.04057:20 149.02237:40 149.02798:25 151.00639:43 156.05704:25 161.0238:100 162.99664:24 163.00546:44 163.03946:52 165.00558:20 165.01817:34 171.07658:30 173.0192:25 175.03505:20 175.04343:23 176.04268:20 178.99942:23 185.02606:21 188.04413:24 191.03557:20 192.00684:21 192.03806:20 193.01561:28 193.84756:33 198.02336:25 199.0699:24 200.05054:28 200.81888:20 201.01324:42 212.04247:32 212.04955:22 213.05035:44 215.06561:21 220.71983:33 225.06017:41 227.03461:24 227.77718:21 227.88913:22 228.04616:21 229.04324:20 231.05957:21 231.16229:19 237.06511:25 240.03445:40 241.04782:52 249.04837:18 253.04572:25 255.03427:20 255.0713:25 256.02646:22 259.05383:29 271.05099:30 271.94226:33 279.03729:43 279.06378:18 279.87329:26 282.76025:20 283.0231:23 284.01352:43 284.02649:147 284.03903:205 285.03995:433 286.03842:20 287.02469:19 288.04575:20 297.0394:819 297.06369:22 298.03415:155 298.04657:369 298.81003:21 299.05252:709 299.07281:51 300.05969:97 301.05081:44 301.0658:20 303.8483:23 309.04465:23 311.03482:23 311.04987:60 311.07114:24 312.02722:32 312.0697:18 312.31604:21 313.01068:20 313.02957:46 313.04263:30 324.02042:20 324.03082:21 324.07843:18 325.03156:22 326.04205:25 327.04968:4964 327.08145:45 328.05545:947 328.5798:18 329.05161:205 329.43253:18 330.06253:37 335.05801:20 338.04675:20 339.03937:32 339.0553:54 340.04791:26 341.05112:35 342.0647:28 356.06778:24 357.05841:1418 358.06104:278 358.07779:48 359.06287:39 365.0661:24 369.06201:212 370.05334:24 371.06073:19 371.10138:18 412.07257:19 418.08054:25 419.07935:35 420.0946:21 445.05225:30 445.07108:72 445.09546:27 446.07556:137 447.09283:2078 327.0497; C17H11O7; OCCC1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C(O)=C1 120.0432; C4H8O4; OCC(O)C(O)CO Flavone base + 2O, 1MeO, C-Hex_1183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8359 0 0 0 619 0 0 0 0 OS_LeafStem_Neg-372 OS_LeafStem_Neg 8359 3.92 445.1148 4.09 [M-H]- Swertisin;6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone;7-O-Methylapigenin 6-C-beta-D-glucopyranoside;Flavocommelitin;6-beta-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one 5th hit was used by considering unqiue masses. Annotated 3 Flavone C-glycosides-Flavone+2O+1MeO+1EtOH Flavone C-glycosides 22 C22H22O10 O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4 ABRULANJVVJLFI-UHFFFAOYNA-N KNApSAcK=C00006125,ChEBI=CHEBI:131838,NANPDB=NANPDB_674,LipidMAPS=LMPK12110972,UNPD=UNPD12407;UNPD166201 445.11478:8359 446.11813:2036 447.12149:358 163.04906:16 164.00769:16 175.00462:16 183.76137:24 185.67175:22 217.00946:16 217.05157:16 231.01888:16 231.02974:20 254.058:16 261.03583:18 281.04819:16 281.07202:22 282.04807:39 283.04477:20 285.04584:16 295.03104:25 295.0578:28 296.05063:16 297.03128:66 297.04153:231 298.03488:29 298.05347:18 299.04456:18 325.03622:21 325.07678:17 325.091:36 327.02615:17 339.07056:16 445.11514:990 325.0717; C18H13O6; COC1=CC2=C(C(O)=C1\C=C/[O-])C(=O)C=C(O2)C1=CC=C(O)C=C1 Flavone base + 3O, 1MeO, C-Hex_1248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21061 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-408 OS_LeafStem_Neg 21061 4.32 461.1077 3.71 [M-H]- Swertiajaponin 6th hit was used by considering unique masses. Absolutely Flavonoid C-glycosides Annotated 3 Flavone C-glycosides-Flavone+3O+1MeO+1EtOH Flavone C-glycosides 22 C22H22O11 O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4 DLVLXOYLQKCAME-UHFFFAOYNA-N HMDB=HMDB0030569,KNApSAcK=C00001102,FooDB=FDB002457,LipidMAPS=LMPK12111030,UNPD=UNPD194202;UNPD58844 461.1077:21061 462.11105:7422 463.11441:1341 132.27322:18 148.03662:16 158.91968:18 175.03706:20 178.98608:19 193.00677:18 205.04501:20 207.0323:23 217.05124:16 246.23447:18 252.07286:17 252.60344:16 271.05252:17 284.02393:25 284.03659:16 284.05267:18 285.03629:76 285.04852:40 297.03085:16 297.04779:18 297.06256:33 298.04105:194 298.05841:72 298.39175:19 298.84848:17 299.0553:42 311.01413:18 313.03247:405 314.0325:59 314.04526:50 321.95193:17 325.02832:25 325.04706:19 341.04953:50 341.06198:98 341.07935:32 342.07339:33 344.06314:24 357.06802:17 453.08554:22 461.11029:2840 461.13785:101 341.062; C18H13O7; 313.03247; C16H9O7; O=C1C=C(OC2=C1C(O)=CC(O)=C2CO)C=3C=CC(O)=C(O)C=3 120.0483; C4H8O4; OCC(O)C(O)CO 28.0469; C2H4; CC Flavone base + 3O, C-Pen-Hex_1549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9221 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-568 OS_LeafStem_Neg 9221 3.96 563.1407 4.2 [M-H]- Isomollupentin 2''-O-glucoside The metabolite was suggested by considering unique masses. Annotated 3 Flavone C-glycosides-Flavone+3O+1EtOH Flavone C-glycosides 26 C26H28O14 O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C4OCC(O)C(O)C4(OC3OC(CO)C(O)C(O)C3(O)))C5=CC=C(O)C=C5 LOCBOCXGFMHGIJ-UHFFFAOYNA-N KNApSAcK=C00006386,LipidMAPS=LMPK12110246,UNPD=UNPD100765 563.14075:9221 564.1441:4763 565.14746:1029 59.01059:17 89.02433:17 113.0246:20 119.03246:44 179.05478:17 268.03653:29 269.03903:18 269.05252:42 270.04556:16 282.05319:34 293.04883:154 294.05615:95 309.03732:32 311.05731:33 315.07245:17 323.04861:17 323.06934:35 341.01547:19 341.06244:69 341.09085:20 343.06952:20 383.07764:214 384.07629:41 385.07632:54 503.12979:16 563.14087:1490 311.0561; C17H11O6; OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(\C=C/[O-])=C2O Flavone base + 4O, C-(dehydro-dHex)-dHex_1572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13064 0 0 0 ZM_Leaf_Neg-705 ZM_Leaf_Neg 13064 4.12 575.1386 4.66 [M-H]- Maysin Top hit was used by considering unique masses and plant tissue. Isomer of 1573 Annotated 3 Flavone C-glycosides-Flavone+4O+1EtOH Flavone C-glycosides 27 C27H28O14 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C4OC(C(=O)C(O)C4(OC3OC(C)C(O)C(O)C3(O)))C)C=5C=CC(O)=C(O)C=5 GKLSYIMLZDYQBJ-UHFFFAOYNA-N HMDB=HMDB0037419,KNApSAcK=C00006390,ChEBI=CHEBI:70206,FooDB=FDB016466,LipidMAPS=LMPK12110512,PubChem=25202746,PlantCyc=CPD-9588,UNPD=UNPD102337;UNPD167493;UNPD63640 575.13861:13064 576.14196:3822 577.14532:1863 214.06364:18 284.02878:21 285.03809:73 285.05942:16 286.04599:27 295.04703:19 297.03561:45 297.05005:39 298.04453:84 298.05588:51 298.07748:16 299.05536:43 299.06354:25 309.03448:52 309.04791:68 310.04971:16 311.04263:54 311.08234:16 313.0433:16 314.53873:16 321.07382:25 322.06781:21 323.04828:18 324.06631:17 325.03668:16 327.04745:98 328.0498:16 329.12677:17 334.4549:16 337.01816:34 337.03409:139 338.03046:16 339.03873:20 339.05161:32 339.07074:16 351.05658:16 353.01669:16 354.05676:16 358.05023:18 365.06415:20 393.05981:50 407.13977:18 411.06726:275 412.06747:23 412.08441:17 412.1051:22 413.08694:17 413.1077:17 429.06091:37 429.12698:24 473.08759:45 473.10492:52 473.13058:16 474.09921:18 474.11487:18 501.08981:22 533.19568:20 533.25244:20 546.13428:21 574.13287:55 575.13898:1175 411.06726; C21H15O9; O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(C(=O)C(O)C3)C)C=4C=CC(O)=C(O)C=4 337.03409; C18H9O7; O=C1C=C(OC2=CC(O)=C(C(O)=C12)CCCO)C=3C=CC(O)=C(O)C=3 327.0510; C17H11O7; OC1=CC2=C(C(O)=C1\C=C/[O-])C(=O)C=C(O2)C1=CC(O)=C(O)C=C1 164.0717; C6H12O5; OC1OC(C)C(O)C(O)C1(O) Flavone base + 3O, C-Hex-dHex_1581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1072 0 0 10487 0 0 0 ZM_Leaf_Neg-713 ZM_Leaf_Neg 10487 4.02 577.1559 4.57 [M-H]- Vitexin 2''-O-rhamnoside Second hit was used by considering unique masses, identified by positive Annotated 3 Flavone C-glycosides-Flavone+3O+1EtOH Flavone C-glycosides 27 C27H30O14 O=C1C=C(OC2=C1C(O)=CC(O)=C2C4OC(CO)C(O)C(O)C4(OC3OC(C)C(O)C(O)C3(O)))C5=CC=C(O)C=C5 LYGPBZVKGHHTIE-UHFFFAOYNA-N KNApSAcK=C00006217,ChEBI=CHEBI:32298;CHEBI:60013;CHEBI:78636;CHEBI:82682,FooDB=FDB021638,NANPDB=NANPDB_836;NANPDB_3063;NANPDB_3087;NANPDB_3538;NANPDB_3560,LipidMAPS=LMPK12110213,PubChem=86289610;5282151,PlantCyc=VITEXIN-2-O-B-L-RHAMNOSIDE,UNPD=UNPD116541;UNPD118381;UNPD193724;UNPD202540;UNPD65295;UNPD66859 577.15588:10487 578.15923:3747 579.16259:741 270.32166:16 275.1369:30 285.07004:20 287.05286:18 297.03564:20 297.05048:27 298.04514:255 298.05927:57 299.05008:21 299.06201:69 309.03195:35 309.04453:19 310.02673:20 311.06161:42 321.03122:16 327.03644:48 327.05914:138 328.05484:18 329.04919:23 331.92496:18 337.04004:42 337.06735:16 338.04675:55 339.04132:17 340.05652:20 341.06577:17 350.03683:16 352.04282:21 353.0672:37 357.05716:40 357.0751:50 370.06396:17 384.0607:16 385.0647:17 413.07303:33 413.0835:61 413.09845:48 413.24161:16 430.0936:20 432.09012:16 473.09576:32 473.11414:93 473.18314:29 474.06216:33 474.1041:73 474.12729:54 475.12067:16 475.85327:17 479.0668:17 495.10635:17 504.11362:18 531.12646:16 575.12183:17 575.17578:19 576.13788:117 576.16357:38 577.15594:1485 577.20221:28 311.0561; C17H11O6; OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(\C=C/[O-])=C(O)C=C2O Flavone base + 4O, C-Hex-dHex_1628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13644 0 0 0 ZM_Leaf_Neg-756 ZM_Leaf_Neg 13644 4.13 593.1502 4.48 [M-H]- Isoorientin 2''-O-rhamnoside 4th hit was used by considering unique masses and taxonomy, identified by positive Annotated 3 Flavone C-glycosides-Flavone+4O+1EtOH Flavone C-glycosides 27 C27H30O15 O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C4OC(CO)C(O)C(O)C4(OC3OC(C)C(O)C(O)C3(O)))C=5C=CC(O)=C(O)C=5 IUYFTHKQEWZTHY-UHFFFAOYNA-N KNApSAcK=C00006208,ChEBI=CHEBI:28596;CHEBI:70203,NANPDB=NANPDB_3065;NANPDB_3089,LipidMAPS=LMPK12110495,PubChem=90657789,PlantCyc=CPD-9587,UNPD=UNPD16460 593.15021:13644 594.15356:4375 595.15692:914 89.17496:18 90.0266:17 145.04872:24 148.99086:18 192.0378:16 253.05536:18 262.57129:16 284.03256:21 285.02524:30 285.04486:75 286.03961:52 286.04715:18 297.03778:99 298.04385:72 309.02676:16 309.0491:72 311.05411:45 311.0972:16 312.04834:20 313.02563:109 313.03638:105 314.04529:17 316.30692:16 323.05664:17 324.02603:16 326.04611:32 327.04959:51 328.0535:20 337.01855:29 337.02744:84 337.04074:84 337.09064:24 338.02774:20 339.04462:17 339.05603:36 340.0603:16 342.71729:16 344.07889:47 351.05295:17 357.06635:32 364.05505:31 367.04446:81 382.02841:20 383.05753:16 383.08676:18 384.07278:17 385.05978:21 385.07321:17 393.05673:16 393.0683:20 410.76346:16 411.03375:42 411.05167:122 411.07397:507 412.0665:59 412.08493:16 412.10144:25 413.07922:17 429.08316:36 453.06686:16 473.11349:16 473.19836:17 474.0929:23 474.1228:25 474.22806:16 531.12695:33 549.19775:16 566.56665:16 573.11566:18 575.10602:50 575.13629:192 576.12927:32 576.15363:37 592.15454:16 593.15234:1249 327.0510; C17H11O7; OC1=CC2=C(C(O)=C1\C=C/[O-])C(=O)C=C(O2)C1=CC(O)=C(O)C=C1 164.0717; C6H12O5; OC1OC(C)C(O)C(O)C1(O) Flavone base + 3O, 1MeO, C-Hex-Hex_1716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18329 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-691 OS_LeafStem_Neg 18329 4.26 623.1613 3.84 [M-H]- Isoscoparin 2''-O-glucoside Top hit was used by considering unique masses. Annotated 3 Flavone C-glycosides-Flavone+3O+1MeO+1EtOH Flavone C-glycosides 28 C28H32O16 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C4OC(CO)C(O)C(O)C4(OC3OC(CO)C(O)C(O)C3(O)))C=5C=CC(O)=C(OC)C=5 AQQFWSYLUDMDBP-UHFFFAOYNA-N HMDB=HMDB0037422,KNApSAcK=C00006272,ChEBI=CHEBI:75518,FooDB=FDB016469,LipidMAPS=LMPK12110747,UNPD=UNPD123089;UNPD159098 623.16125:18329 624.1646:10014 625.16796:2657 59.01197:26 71.01521:28 89.02335:81 101.02437:66 101.03106:16 101.04436:25 113.02319:79 119.03143:71 143.04008:16 161.90533:16 244.75378:23 298.00589:16 298.06622:19 299.04929:18 308.03235:105 308.0423:30 309.03116:94 309.04861:37 313.0032:21 323.0527:375 323.06796:81 324.06088:98 324.07611:17 325.06531:16 335.58252:17 341.06073:17 353.07217:57 354.07382:36 355.0928:20 362.62112:20 367.08115:17 371.11832:20 383.08783:16 385.09506:16 420.02451:17 421.99594:17 428.09378:17 443.07553:118 443.09976:436 444.09387:30 444.10443:17 445.13156:24 504.10834:47 506.11356:26 514.01245:16 528.69818:16 623.04468:20 623.10364:17 623.1615:3324 623.3031:16 323.0527; C18H11O6; O=C1C=C(OC=2C=CC(=C(O)C1=2)CCO)C=3C=CC(O)=C(OC)C=3 180.06174; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) 120.0318; C4H8O4; OCC(O)C(O)CO Flavone base + 4O, C-Hex-CoumaroylHex_1990 0 0 0 0 0 546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8904 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-883 OS_LeafStem_Neg 8904 3.95 755.1837 3.83 [M-H]- Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 5th hit was used by considering unique masses, identified by positive Annotated 3 Flavone C-glycosides-Flavone+4O+1EtOH Flavone C-glycosides 36 C36H36O18 O=C(OCC5OC(OC4C(O)C(O)C(OC4(C=1C(O)=CC=2OC(=CC(=O)C=2(C=1(O)))C=3C=CC(O)=C(O)C=3))CO)C(O)C(O)C5(O))C=CC6=CC=C(O)C=C6 MWRFISCXYNYBKS-UHFFFAOYNA-N HMDB=HMDB0032910,FooDB=FDB010893,UNPD=UNPD156181 755.18365:8904 756.187:4475 757.19036:1186 205.05699:33 235.06166:19 284.04303:18 285.03394:18 298.0575:42 309.02625:36 309.04721:18 309.05707:18 310.03796:20 325.03241:34 327.03568:18 328.04892:17 329.05862:16 339.04239:38 339.05487:28 340.05981:33 351.05276:18 352.05399:17 353.2045:20 357.07205:17 358.05402:22 369.07443:76 370.09378:19 394.10312:16 398.88751:17 411.0658:24 429.04803:19 429.08038:144 430.0928:20 489.08151:17 489.11145:20 490.11047:16 604.35767:18 609.16266:22 610.1687:16 627.35913:30 635.12085:16 635.13184:38 635.15698:17 637.14587:30 690.6806:19 708.12537:18 754.14056:28 755.11786:23 755.18719:1554 755.24811:19 327.0510; C17H11O7; OC1=CC2=C(C(O)=C1\C=C/[O-])C(=O)C=C(O2)C1=CC(O)=C(O)C=C1 120.043; C4H8O4; OCC(O)C(O)CO Flavone base + 3O, C-Hex-FeruloylHex_2012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3539 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-906 OS_LeafStem_Neg 3539 3.55 769.1985 4.22 [M-H]- Isovitexin 2''-O-(6'''-feruloyl)glucoside Top hit was used by considering unique masses. Annotated 3 Flavone C-glycosides-Flavone+3O+1EtOH Flavone C-glycosides 37 C37H38O18 O=C(OCC5OC(OC1C(OC(CO)C(O)C1(O))C=2C(O)=CC=3OC(=CC(=O)C=3(C=2(O)))C4=CC=C(O)C=C4)C(O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6 VJSPPRJRRDZQLT-UHFFFAOYNA-N HMDB=HMDB0038042,KNApSAcK=C00014082,ChEBI=CHEBI:75554,FooDB=FDB017252,LipidMAPS=LMPK12110272,UNPD=UNPD104436 769.19855:3539 770.2019:2539 771.20526:357 163.03426:25 235.05745:24 236.06731:18 293.04721:61 294.04877:19 323.06943:60 355.082:16 395.06433:27 413.08838:54 414.077:19 443.1001:149 474.10471:19 545.35699:18 593.14764:70 623.16852:35 625.17725:24 769.20038:686 293.04721; C17H9O5; O=C1C=C(OC=2C=CC(=C(O)C1=2)CCO)C3=CC=C(O)C=C3 176.05274; C10H8O3; O=CCCC=1C=CC(OC)=C(O)C=1 180.06842; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) 120.04117; C4H8O4; OCC(O)C(O)CO Apigenin-6-C-glucoside-7-O-glucoside_1635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5504 0 0 0 Apigenin-6-C-glucoside-7-O-glucoside ZM_Leaf_Neg 5504 3.74 593.15119 3.53 [M-H]- Apigenin-6-C-glucoside-7-O-glucoside Standard confirmed Validated 1 Flavone C,O-glycosides-Flavone+3O+1EtOH Flavone C,O-glycosides 27 C27H30O15 O=C2C=C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=C(O)C2=3)C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 HGUVPEBGCAVWID-UHFFFAOYNA-N KNApSAcK=C00006220;C00006224,ChEBI=CHEBI:75439,FooDB=FDB016655,NANPDB=NANPDB_817;NANPDB_2758,LipidMAPS=LMPK12110290;LMPK12110292,PubChem=102514991;4636593,PlantCyc=CPD-10347,UNPD=UNPD139170;UNPD27994;UNPD38337;UNPD77817 64.82504:23 117.02866:22 123.04369:26 148.05328:25 161.01955:28 162.02345:23 179.03189:43 197.47542:28 203.03401:21 209.0605:20 221.00346:25 225.05981:21 227.03041:20 233.45184:25 253.08197:18 261.93451:27 268.03223:56 268.04596:46 269.0361:160 269.05249:67 269.36899:19 270.03391:44 278.80334:23 281.04617:164 281.05704:53 282.0527:712 283.05573:722 283.07413:81 284.05966:168 285.07086:24 285.65637:18 287.1337:20 288.14841:30 291.06949:44 291.98666:27 293.05084:56 295.02106:40 295.04834:75 295.08139:20 295.67499:21 296.03882:22 296.06799:18 297.03851:1304 297.25925:21 297.93085:21 298.03091:61 298.03815:166 298.05283:39 299.06332:19 300.05914:25 308.02057:20 309.03271:34 310.05475:129 310.82355:19 310.95966:18 311.05414:3595 311.58908:23 312.04401:65 312.06113:407 313.0665:106 318.38022:28 321.05753:23 323.05579:107 324.06128:20 325.07556:22 326.04462:24 327.04208:20 335.05432:19 335.08838:30 337.021:45 339.03931:18 341.05978:180 341.07513:254 342.06403:20 342.0722:53 351.13589:23 353.065:68 353.08109:21 354.03784:25 358.12918:20 359.90344:23 365.04608:29 369.05463:27 377.30362:19 382.71799:21 383.06534:84 383.08304:34 395.0784:22 430.08072:32 430.09802:41 430.45923:19 430.88388:20 431.09943:816 432.08533:18 432.11243:51 433.10666:20 433.89969:20 467.74866:25 472.41803:18 473.10684:504 473.12003:206 473.15308:21 474.1087:88 474.13943:24 474.28952:18 475.10367:20 479.75116:20 513.62109:33 557.31134:31 576.41882:26 585.64832:21 591.13495:24 593.1507:12401 311.0561; C17H11O6; OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(\C=C/[O-])=C2O 146.05832; C6H10O4; OC1COC(C)C(O)C1(O) 18.00773; H2O; O 30.0213; CH2O; CO Flavone base + 3O, C-Pen, C-Pen_1468 0 0 0 0 0 0 1975 0 0 0 902 0 0 0 0 0 0 0 0 0 0 0 10247 0 0 0 0 369 576 0 354 OS_LeafStem_Neg-515 OS_LeafStem_Neg 10247 4.01 533.1287 3.86 [M-H]- 6-C-beta-D-Xylopyranosyl-8-C-alpha-L-arabinopyranosylapigenin Second hit was used by considering unique masses, identified by positive Annotated 3 Flavone C,C-glycosides-Flavone+3O+2EtOH Flavone C,C-glycosides 25 C25H26O13 O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3(O))C4OCC(O)C(O)C4(O))C5=CC=C(O)C=C5 LDVNKZYMYPZDAI-UHFFFAOYNA-N KNApSAcK=C00006166;C00006372;C00006375;C00014029;C00014030,ChEBI=CHEBI:131754,FooDB=FDB001563,LipidMAPS=LMPK12110204;LMPK12110238;LMPK12110239,UNPD=UNPD100143;UNPD119466;UNPD119761;UNPD17991;UNPD19981;UNPD36788;UNPD55701;UNPD62044;UNPD77459 533.12872:10247 534.13207:5614 535.13543:1170 152.04349:17 205.05449:22 215.05821:16 231.0162:18 233.05128:20 246.04707:17 249.07674:22 256.02676:17 260.37823:16 264.05984:16 281.0845:18 282.04459:16 283.05225:45 283.0705:16 284.07782:16 295.97968:16 295.99377:16 297.0665:16 297.07944:74 297.08801:30 299.0907:25 304.45477:25 308.01562:18 321.0741:17 323.04639:55 324.06512:24 324.75909:17 325.06531:16 325.09686:26 326.07431:22 333.08057:19 337.07819:41 341.0477:20 341.07794:36 348.28604:17 350.07916:20 353.06174:251 353.08276:53 353.10803:16 354.05045:41 354.06671:35 355.08191:37 365.06888:41 366.05771:16 367.08502:17 383.06897:51 383.08118:103 384.06894:52 384.08475:37 385.09106:33 395.08746:39 405.87708:30 407.06873:52 413.08441:108 414.23038:16 425.086:23 425.10712:17 427.08517:32 436.92072:16 441.07068:23 443.07394:38 443.08975:83 443.10455:169 444.09583:36 444.11313:21 445.1109:16 455.10632:16 473.11285:225 474.10861:16 498.11508:17 515.12457:18 516.12915:18 524.32581:49 532.98816:17 533.13019:1980 353.066; C19H13O7; O\C=C/C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C(\C=C/[O-])=C1O 90.0339; C3H6O3 120.0422; C4H8O4 Flavone base + 3O, C-Hex, C-pen_1548 0 0 0 0 0 1042 961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4769 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-567 OS_LeafStem_Neg 4769 3.68 563.1403 3.4 [M-H]- Apigenin 6-C-glucoside 8-C-arabinoside Standard confirmed, same as 1546 Validated 1 Flavone C,C-glycosides-Flavone+3O+2EtOH Flavone C,C-glycosides 26 C26H28O14 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 TUIJPUWSXVFWSH-UHFFFAOYNA-N HMDB=HMDB0029260,FooDB=FDB000137;FDB000143,NANPDB=NANPDB_5171,UNPD=UNPD160882;UNPD34713 563.14032:4769 564.14367:1783 565.14703:489 117.03241:16 161.02545:16 191.02937:16 267.09546:27 323.06708:17 324.05963:40 325.07315:16 337.06967:20 338.07877:20 353.0676:162 353.08527:30 353.10016:16 354.06015:37 362.08105:28 365.0864:17 381.08224:20 383.07169:26 385.8638:28 395.08398:22 413.09796:43 414.08072:17 437.08356:16 443.08261:16 443.09918:50 444.09656:28 455.08826:23 473.10031:27 473.12381:41 545.11133:16 563.14557:731 353.0676; C19H13O7; OCCC1=C(O)C(CCO)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 90.0218; C3H6O3; OCC(O)CO 120.0327; C4H8O4; OCC(O)C(O)CO Apigenin 6-C-glucoside 8-C-arabinoside_1546 0 0 0 0 0 71457 35045 0 0 36272 26890 0 0 0 0 0 0 0 0 0 0 0 13482 0 0 0 0 3049 3713 0 869 NP-000004(11) GG_LeafStem_Neg 71457 4.85 563.14063 3.55 [M-H]- Apigenin 6-C-glucoside 8-C-arabinoside Standard confirmed Validated 1 Flavone C,C-glycosides-Flavone+3O+2EtOH Flavone C,C-glycosides 26 C26H28O14 OCC1OC(C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O)C1=CC=C(O)C=C1 TUIJPUWSXVFWSH-UHFFFAOYNA-N HMDB=HMDB0029260,FooDB=FDB000137;FDB000143,NANPDB=NANPDB_5171,UNPD=UNPD160882;UNPD34713 110.04231:35 161.02446:19 177.05817:27 182.86919:20 195.11655:23 221.0304:23 221.04633:22 225.05185:54 249.03252:23 257.03638:24 262.04709:27 262.06296:18 269.08701:19 271.04089:34 281.06494:25 282.05203:21 283.05054:49 283.06357:21 285.06631:22 294.0686:21 295.06067:41 295.64963:24 295.87335:18 296.0614:22 296.07248:20 297.07254:302 298.07632:97 298.33777:27 304.67676:21 307.05927:84 309.08191:25 309.68701:27 311.05087:40 319.0318:20 321.02496:20 321.07611:29 322.05289:23 323.04553:18 323.06061:79 324.04773:18 324.0722:29 325.05237:22 325.07339:62 326.06491:19 326.58868:22 331.2655:32 335.05969:42 337.06003:50 338.06122:22 338.07315:21 339.07178:18 341.06857:55 341.08398:36 347.06171:18 351.07315:24 351.09375:26 351.78561:20 352.05054:33 352.07016:31 352.99271:19 353.06549:1365 354.06238:144 354.07419:85 355.05441:49 355.07718:45 355.51797:27 361.05249:20 365.06226:68 366.0614:94 367.07715:19 368.09027:37 371.05908:20 373.80759:21 379.0567:23 379.07025:27 379.08252:20 381.06949:28 381.0975:30 383.07684:1152 384.08072:197 385.06195:23 385.08035:87 385.11606:28 389.0545:21 391.08719:27 395.05344:24 395.07474:145 396.0773:71 397.0878:28 407.056:24 408.06998:21 413.09:185 415.07739:20 415.0918:19 419.06177:21 421.08728:24 425.07812:192 426.07635:29 427.09503:21 437.09357:24 441.11533:31 442.08066:25 443.09534:499 443.18671:59 444.09964:83 444.20596:22 445.09015:21 447.67819:21 449.0957:25 456.10764:21 458.11578:38 467.99554:19 473.10901:780 474.09845:23 474.11484:119 475.11636:23 485.10956:25 486.099:21 489.3696:18 497.08572:21 503.09085:20 503.10941:59 503.12094:26 503.23792:23 504.11771:26 520.67413:34 534.13043:22 534.64252:28 545.12323:70 547.13208:24 562.93622:31 563.05939:20 563.07874:20 563.13794:6051 353.0655; C19H13O7; OCCC1=C(O)C(CCO)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 90.02893; C3H6O3; OCC(O)CO 120.0426; C4H8O4; OCC(O)C(O)CO Flavone base + 4O, C-Pen, C-Hex_1589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5194 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-597 OS_LeafStem_Neg 5194 3.72 579.1346 3.18 [M-H]- Isocarlinoside 8th hit was used by considering unique masses. Isomer of 2945, identified by positive Annotated 3 Flavone C,C-glycosides-Flavone+4O+2EtOH Flavone C,C-glycosides 26 C26H28O15 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C(O)C3(O))C4OCC(O)C(O)C4(O))C=5C=CC(O)=C(O)C=5 WYYFCTVKFALPQV-UHFFFAOYNA-N HMDB=HMDB0030721,KNApSAcK=C00006178;C00006187,ChEBI=CHEBI:75566,FooDB=FDB002644;FDB005958,LipidMAPS=LMPK12110486;LMPK12110489,UNPD=UNPD118606;UNPD53202;UNPD80341 579.13458:5194 580.13793:1530 581.14129:256 187.04344:18 217.04707:20 285.0835:17 312.05945:20 312.07269:17 313.07242:16 313.08984:20 323.10214:20 339.04276:18 339.05887:19 341.07263:59 369.06174:66 369.07809:21 370.07401:25 371.06021:18 371.07568:16 399.05417:34 399.07364:48 400.07123:33 401.07941:16 411.06973:44 413.08948:16 429.08704:16 443.07516:35 453.06955:18 472.11304:16 475.08197:17 475.10858:17 489.10229:94 489.12762:50 490.09293:16 490.11093:44 501.09387:20 519.11133:94 544.10748:34 579.13:430 369.06159; C19H13O8; (M-C3H6O3-C4H8O4-H)O\C=C/C1=C(O)C(\C=C/[O-])=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1 90.0339; C3H6O3 Flavone base + 4O, C-Pen, C-Hex_1592 0 0 0 0 0 6715 540 0 0 683 0 0 0 0 0 0 0 0 0 0 0 0 27095 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-598 OS_LeafStem_Neg 27095 4.43 579.1354 3.35 [M-H]- Neocarlinoside Top hit was used by considering unique masses, identified by positive Annotated 3 Flavone C,C-glycosides-Flavone+4O+2EtOH Flavone C,C-glycosides 26 C26H28O15 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OCC(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C=5C=CC(O)=C(O)C=5 XBGYTZHKGMCEGE-UHFFFAOYNA-N HMDB=HMDB0037408,KNApSAcK=C00006179;C00006184;C00006188,ChEBI=CHEBI:3421;CHEBI:7500,FooDB=FDB001558;FDB016453,NANPDB=NANPDB_2203,LipidMAPS=LMPK12110487;LMPK12110488;LMPK12110490,UNPD=UNPD1073;UNPD115731;UNPD196841;UNPD21094;UNPD96314;UNPD97882 579.13538:27095 580.13873:7968 581.14209:1772 133.02768:22 138.92258:19 149.02538:16 163.03835:16 174.02275:35 175.00121:65 177.05563:25 191.02937:16 201.09575:16 205.05147:20 221.05975:17 246.04713:20 265.07846:20 271.02585:17 274.05899:16 284.0715:54 299.04691:16 299.06116:34 307.73099:16 310.03528:16 311.0419:19 312.06738:26 313.02872:16 313.06857:17 313.51892:29 323.05966:19 325.07315:16 327.05557:16 328.05206:38 339.04178:20 341.04974:17 341.06674:47 354.07501:17 358.05981:21 367.03821:20 369.05756:228 369.07367:166 370.06015:128 371.0679:30 372.07455:22 372.71094:16 381.04016:53 381.07776:17 385.047:27 394.05444:16 399.0704:322 400.07608:102 400.09866:18 401.08087:35 409.04443:18 411.07584:23 412.03256:16 412.08798:18 417.07907:17 429.06271:34 429.08047:100 431.09195:16 436.0683:18 441.07159:32 441.11002:24 444.12:20 445.06287:18 454.09766:24 459.08798:109 460.09497:52 460.97247:16 461.09406:38 462.28708:18 472.10837:19 473.11905:16 475.07816:21 476.08667:19 487.09982:20 489.1066:268 490.08191:24 490.10843:37 490.12897:16 490.14713:16 496.09689:30 507.06561:17 519.12482:17 520.11475:16 520.12854:17 550.12494:17 550.1546:37 563.06049:18 577.14734:17 578.13629:52 579.14044:2386 369.06159; C19H13O8; (M-C3H6O3-C4H8O4-H)O\C=C/C1=C(O)C(\C=C/[O-])=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1 90.0339; C3H6O3 120.0452; C4H8O4; OCC(O)C(O)CO Vicenin 2_1638 0 0 0 0 0 20829 8990 0 0 45877 19447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2618 3381 0 1379 NP-000002(10) GU_LeafStem_Neg 45877 4.66 593.15119 3.3 [M-H]- Vicenin 2 Standard confirmed Validated 1 Flavone C,C-glycosides-Flavone+3O+2EtOH Flavone C,C-glycosides 27 C27H30O15 O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 FIAAVMJLAGNUKW-UHFFFAOYNA-N HMDB=HMDB0030708,KNApSAcK=C00006229;C00006234;C00006235,ChEBI=CHEBI:69814;CHEBI:75440,FooDB=FDB002630,NANPDB=NANPDB_333;NANPDB_336;NANPDB_346;NANPDB_815;NANPDB_1118;NANPDB_1631;NANPDB_1638;NANPDB_1868;NANPDB_1891;NANPDB_1904;NANPDB_2201;NANPDB_2214;NANPDB_2346;NANPDB_3330;NANPDB_3988;NANPDB_4371;NANPDB_4372;NANPDB_5138;NANPDB_5465,LipidMAPS=LMPK12110218;LMPK12110222;LMPK12110223,UNPD=UNPD106094;UNPD109131;UNPD111322;UNPD136465;UNPD141474;UNPD145211;UNPD156892;UNPD176044;UNPD22574;UNPD37831;UNPD51438;UNPD81796 101.02475:27 115.50153:20 161.02048:28 176.03958:21 179.32487:21 204.19168:18 217.05678:23 221.05363:25 222.54968:23 241.00842:22 241.89903:20 243.07683:24 244.39258:18 251.07791:25 252.07289:28 279.06387:18 281.04779:36 283.06699:24 289.58295:22 289.90375:28 296.06931:67 297.05508:24 297.07544:191 298.07736:71 299.08673:28 304.0827:18 307.05368:44 309.06625:41 311.0481:72 311.06128:27 312.05106:24 312.07007:21 321.0715:45 323.05499:18 324.05786:73 325.05249:21 325.07385:353 326.06613:18 326.49771:25 336.08643:37 336.73444:25 337.07153:28 337.08984:22 341.05743:20 349.07025:51 350.09778:31 353.06445:1395 354.05942:149 354.0722:269 354.08789:60 355.07159:42 355.08875:18 361.078:21 363.52518:21 365.05331:22 365.07455:35 366.09277:21 367.06186:20 367.08112:18 368.06613:29 369.06363:20 380.07303:46 381.06525:21 383.0383:20 383.07608:1161 384.06592:19 384.08542:221 385.09488:51 390.17542:22 391.07388:44 393.11035:22 395.07391:98 395.09879:28 395.58441:21 396.08459:28 409.10123:36 411.08301:21 412.42221:18 412.81815:29 413.07562:52 413.09863:42 416.27783:26 425.0889:111 426.06369:21 426.10504:23 431.10547:20 437.05908:24 437.11395:20 455.06949:32 455.08612:18 462.26163:43 465.12717:18 467.07529:18 473.10529:694 474.09781:65 474.11432:117 475.12424:27 478.58157:25 485.11154:19 503.12335:80 504.12634:21 505.13516:47 515.0611:25 533.11957:29 535.14893:27 545.72839:21 575.14001:38 575.16595:21 576.13275:70 578.71313:20 593.15186:6336 353.06445; C19H13O7; OCCC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C(CCO)=C1O 120.04657; C4H8O4; OCC(O)C(O)CO 120.0408; C4H8O4; OCC(O)C(O)CO Luteolin 6-C-glucoside 8-C-arabinoside_1682 0 0 0 0 0 609 0 0 0 0 0 0 0 0 1189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NP-006989(12) MT_Flower_Neg 1189 3.08 609.14611 3.08 [M-H]- Luteolin 6-C-glucoside 8-C-arabinoside Standard confirmed Validated 1 Flavone C,C-glycosides-Flavone+4O+2EtOH Flavone C,C-glycosides 27 C27H30O16 O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C(O)=C5 ZLPSOQFIIQIIAX-UHFFFAOYNA-N HMDB=HMDB0029258;HMDB0126934,KNApSAcK=C00006231,ChEBI=CHEBI:6553,FooDB=FDB000140;FDB016455,NANPDB=NANPDB_1632;NANPDB_1892;NANPDB_1905,LipidMAPS=LMPK12110500,UNPD=UNPD124208;UNPD171701;UNPD47184;UNPD67348;UNPD89249 85.06053:20 109.02335:20 141.1908:19 161.05742:20 213.05205:20 215.02765:21 219.02829:20 219.59033:20 220.07599:21 221.05635:26 223.06363:23 229.00801:20 235.06796:18 242.58179:24 249.05103:23 251.03499:24 254.04918:20 257.03006:31 267.03351:20 268.06879:23 271.06107:23 273.07544:31 281.63739:46 283.04855:24 293.03934:25 294.04666:20 297.03607:27 298.04486:137 299.05865:81 300.06549:30 306.06506:20 309.06665:47 310.05386:27 311.0444:53 311.06036:55 311.09167:20 312.05475:58 312.06787:179 313.03238:25 313.06958:167 314.83228:23 314.94913:30 319.04929:21 321.03717:39 323.05106:67 327.03302:22 327.04605:29 327.06302:46 327.77094:18 328.07324:44 332.74231:29 338.99802:18 339.05286:368 339.26178:19 340.05338:178 341.05182:41 341.06754:94 343.05679:21 351.04501:32 351.07007:20 352.05362:31 353.05042:27 353.07599:52 355.06491:19 357.05435:89 364.0759:19 367.0383:46 367.04837:31 367.06778:21 369.06183:1668 370.05557:338 370.80554:19 371.06433:197 371.07877:73 372.06613:45 378.92346:24 381.05984:183 382.05219:39 383.06094:20 385.05298:20 386.06592:22 389.06616:19 393.03934:25 393.07629:24 397.04562:21 399.07236:979 399.10538:32 400.07117:128 400.08957:40 401.07004:48 401.08603:33 405.16721:24 406.07739:29 408.72437:18 411.06918:171 413.09366:22 423.0809:41 424.10138:41 425.0748:31 429.05127:27 429.08151:258 430.08377:22 430.10394:65 435.06482:21 436.10367:18 441.07001:19 441.08435:20 442.09161:45 446.66373:18 453.07184:22 453.08804:27 459.09378:201 459.11404:24 460.09543:22 460.11069:24 471.09732:191 475.0668:18 475.09091:68 475.67319:25 482.67526:29 487.07883:34 487.09219:29 488.08267:19 489.02484:20 489.10046:1570 489.15341:32 489.20111:23 489.38916:32 490.09628:310 490.11542:200 491.08765:20 491.10666:21 499.09534:23 501.09943:139 502.08942:21 502.11465:23 507.08093:27 509.60919:18 517.10571:20 519.11145:309 520.09607:22 520.11481:68 520.13281:62 521.11359:18 522.73907:25 531.10645:23 532.09851:24 543.0769:20 544.11731:18 544.24475:20 549.13306:18 561.14069:23 562.13629:26 573.11694:24 573.13153:26 579.11041:20 580.11945:21 580.13849:47 589.12354:21 591.12836:18 600.39575:29 607.11188:88 607.13269:379 608.13147:745 609.14563:5215 369.0618; C16H17O10; OCCC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C(CCO)=C1O 120.0452; C4H8O4; OCC(O)C(O)CO 120.0386; C4H8O4; OCC(O)C(O)CO Flavone base + 3O, O-HexA, C-Hex, C-Hex_2011 0 0 0 0 0 19047 0 0 0 3445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1859 GG_LeafStem_Neg 19047 4.28 769.1842 4.67 [M-H]- 6-(4-{5,7-dihydroxy-4-oxo-3,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid Second hit was used by considering unique masses. Annotated 3 Flavone C,C,O-glycosides-Flavone+3O+2EtOH Flavone C,C,O-glycosides 33 C33H38O21 O=C(O)C6OC(OC1=CC=C(C=C1)C=2OC=4C=C(O)C(=C(O)C=4(C(=O)C=2C3OC(CO)C(O)C(O)C3(O)))C5OC(CO)C(O)C(O)C5(O))C(O)C(O)C6(O) MKNZYNHECYGLOH-UHFFFAOYNA-N HMDB=HMDB0127006 769.1842:19047 770.18755:10417 771.19091:2121 162.19273:18 167.02777:20 167.03546:21 181.08763:24 189.0515:20 197.04684:51 205.08455:19 209.04358:18 239.04982:41 248.60666:21 251.05362:44 274.07468:18 281.0694:22 282.05865:26 285.07645:39 299.09064:18 303.09589:22 314.10645:27 315.0806:42 315.10345:18 316.08606:18 316.93695:27 329.09131:21 337.10272:20 345.08356:18 345.10696:26 357.07355:19 357.09772:1238 358.10275:298 359.07358:20 359.09695:69 369.1109:37 370.09482:22 382.09283:20 382.10681:20 387.10818:884 388.11258:179 389.10941:19 391.12903:18 394.09476:24 402.11694:20 417.12091:357 417.14914:21 418.1535:21 429.13138:19 431.13879:30 441.10349:36 441.12042:25 447.13776:20 458.38687:19 471.11685:20 477.14304:57 501.14178:38 519.15308:265 520.16217:71 531.12872:18 533.1947:24 549.16779:60 550.14514:23 550.17163:18 562.98547:19 563.12469:36 563.14282:48 565.15106:38 579.19727:30 587.37103:18 593.16058:18 639.20453:20 663.19031:21 665.1947:18 681.20245:107 681.22485:24 682.19958:27 683.15613:21 683.20483:20 683.22858:20 725.16333:18 725.19806:147 726.21356:66 726.44043:18 747.11603:24 755.95709:20 769.18445:1348 769.37714:25 357.0979; C19H17O7; OCCC1=C(O)C2=C(OC(=C(CC[O-])C2=O)C2=CC=C(O)C=C2)C=C1O Flavanone base + 2O_422 0 0 0 0 0 0 8138 0 785 0 2396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-297 GG_Root_Neg 8138 3.91 255.065 5.3 [M-H]- (2S)-Liquiritigenin MS/MS confirmed Annotated 2 Flavanone O-glycosides-Flavanone+2O Flavanone O-glycosides 15 C15H12O4 O=C2C=3C=CC(O)=CC=3(OC(C1=CC=C(O)C=C1)C2) FURUXTVZLHCCNA-UHFFFAOYNA-N HMDB=HMDB0029519,KNApSAcK=C00000977,ChEBI=CHEBI:28777,DrugBank=DB03601,FooDB=FDB000655;FDB016563,NANPDB=NANPDB_178;NANPDB_257;NANPDB_258,LipidMAPS=LMPK12140061,PubChem=114829,PlantCyc=CPD-3061,UNPD=UNPD115156;UNPD8605 255.06499:8138 256.06834:893 257.0717:520 119.04836:504 120.05364:22 121.02726:25 121.05656:22 135.00763:313 135.05087:28 136.00592:26 212.05069:19 240.07405:18 255.06433:160 255.065; C15H11O4; OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2 135.00763; C7H3O3; O=CC=1C=CC(O)=CC=1(O) 119.04836; C8H7O; OC1=CC=C(C=C1)CC 120.0567; C8H8O; OC1=CC=C(C=C1)CC Flavanone base + 2O_421 0 0 0 0 0 295860 858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-247 GG_LeafStem_Neg 295860 5.47 255.065 7.47 [M-H]- Pinocembrin MS/MS confirmed Annotated 2 Flavanone O-glycosides-Flavanone+2O Flavanone O-glycosides 15 C15H12O4 O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC=CC=C1)C2) URFCJEUYXNAHFI-UHFFFAOYNA-N HMDB=HMDB0030808;HMDB0141337,KNApSAcK=C00000992;C00038060,ChEBI=CHEBI:28157,FooDB=FDB002758;FDB002759;FDB030117,NANPDB=NANPDB_1136;NANPDB_3460;NANPDB_3643,LipidMAPS=LMPK12140214,PubChem=25200438;68071,PlantCyc=CPD-6991,UNPD=UNPD125457;UNPD5878 255.06503:295860 256.06838:52595 257.07174:201834 51.02046:18 57.03846:41 64.99836:22 65.00372:58 65.99997:19 68.99915:57 77.03854:26 77.04343:23 81.02976:41 81.03513:37 82.46547:18 83.01315:203 84.01862:30 93.03704:21 95.01374:38 101.03911:39 103.0491:47 103.05556:22 107.01254:996 107.05089:29 108.01902:220 109.02736:50 111.55622:20 115.04813:46 115.06064:18 117.02937:22 117.07089:37 118.03966:23 120.02117:38 121.99649:18 122.03663:203 123.03252:36 125.02306:236 126.02396:21 127.05481:39 128.05576:20 129.66574:24 130.04213:21 131.04692:47 133.0302:18 135.04158:38 136.00706:23 136.01845:107 141.06349:86 141.06975:40 142.03728:29 142.07625:18 143.043:19 143.0489:40 143.08467:25 145.06538:1029 146.06667:81 146.07471:19 147.08113:43 151.00237:2094 151.05342:18 152.00534:155 153.00151:26 153.00832:18 153.0184:21 153.06894:45 155.05278:24 156.05545:91 157.06271:19 163.01057:20 164.01015:229 165.06741:20 166.02733:18 167.04822:19 167.08354:48 169.0647:539 170.07158:109 171.04443:890 171.07407:68 171.0853:18 172.04797:171 173.05765:277 174.06297:46 177.02084:36 178.02039:20 180.05489:23 181.06625:18 183.07927:119 184.05115:39 184.08482:23 185.05905:339 185.09944:20 186.06473:40 186.10962:20 187.07324:305 188.0722:25 188.08171:43 189.77057:21 193.06279:24 193.0715:20 194.06868:19 195.08076:220 196.04858:19 196.08308:20 198.05457:18 208.04929:21 209.3647:23 211.02885:23 211.0705:313 211.07822:261 212.07291:71 213.05367:1594 213.08995:1151 213.96031:31 214.05351:204 214.06401:46 214.09486:286 214.11505:24 215.07202:48 227.06651:18 227.07703:39 229.07553:18 237.05655:20 238.68382:22 239.0683:171 239.08234:20 240.07678:56 255.0648:22836 255.10913:170 255.065; C15H11O4; OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2 213.05367; C13H9O3; OC2=CC(O)=CC(OCC1=CC=CC=C1)=C2 42.0111; C2H2O; O=CC Flavanone base + 3O_471 0 0 0 0 0 0 1308 0 0 0 0 0 0 1842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-216 LE_Ripe_Neg 1842 3.27 271.0597 5.91 [M-H]- Naringenin Top hit was used by considering unique masses. Annotated 3 Flavanone O-glycosides-Flavanone+3O Flavanone O-glycosides 15 C15H12O5 O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC=C(O)C=C1)C2) FTVWIRXFELQLPI-UHFFFAOYNA-N HMDB=HMDB0002670;HMDB0128074,KNApSAcK=C00000982;C00029518;C00048239,ChEBI=CHEBI:17846;CHEBI:50201;CHEBI:50202;CHEBI:58292,DrugBank=DB03467,FooDB=FDB000678;FDB016687,NANPDB=NANPDB_1464;NANPDB_1505;NANPDB_3315;NANPDB_3543;NANPDB_5348;NANPDB_5357,STOFF=STOFF_8657,BMDB=BMDB02670,LipidMAPS=LMPK12140001,Urine=HMDB0002670,Feces=HMDB0002670,Serum=HMDB0002670,PubChem=25244584;667495;439246,PlantCyc=NARINGENIN-CMPD,UNPD=UNPD28329;UNPD49364 271.05972:1842 272.06307:312 273.06643:129 93.03358:24 119.05054:93 151.00171:21 151.00923:16 177.00163:16 177.01141:24 209.05594:18 271.05429:62 271.0543; C15H11O5; O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC=C(O)C=C1)C2) Naringenin_472 0 0 0 0 0 49745 0 0 0 1352 0 0 0 5443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Naringenin GG_LeafStem_Neg 49745 4.7 271.0612 5.96 [M-H]- Naringenin Standard confirmed Validated 1 Flavanone O-glycosides-Flavanone+3O Flavanone O-glycosides 15 C15H12O5 O=C2C=3C(O)=CC(O)=CC=3(OC(C1=CC=C(O)C=C1)C2) FTVWIRXFELQLPI-UHFFFAOYNA-N HMDB=HMDB0002670;HMDB0128074,KNApSAcK=C00000982;C00029518;C00048239,ChEBI=CHEBI:17846;CHEBI:50201;CHEBI:50202;CHEBI:58292,DrugBank=DB03467,FooDB=FDB000678;FDB016687,NANPDB=NANPDB_1464;NANPDB_1505;NANPDB_3315;NANPDB_3543;NANPDB_5348;NANPDB_5357,STOFF=STOFF_8657,BMDB=BMDB02670,LipidMAPS=LMPK12140001,Urine=HMDB0002670,Feces=HMDB0002670,Serum=HMDB0002670,PubChem=25244584;667495;439246,PlantCyc=NARINGENIN-CMPD,UNPD=UNPD28329;UNPD49364 53.24114:27 63.02315:150 65.00248:295 65.04755:21 67.0211:19 73.11856:20 80.02556:24 81.03356:30 83.00897:89 83.01412:345 93.0322:891 107.01157:1912 108.01163:41 109.03253:72 117.0327:62 119.04884:4949 120.05243:354 120.0886:18 121.02458:25 121.05293:28 122.0637:28 124.01753:37 125.02031:138 125.03001:31 126.02318:21 126.02954:20 127.31879:18 129.97482:27 130.21935:18 133.02718:91 133.03516:18 136.01302:29 139.0773:36 139.61424:23 143.05042:106 143.05774:23 144.05363:24 145.03093:73 146.03394:18 147.04149:21 151.00249:8208 151.2514:28 152.00444:356 152.01268:195 153.0049:67 153.01749:20 153.10411:18 157.0607:25 161.05721:152 162.06026:27 162.06606:23 163.00092:30 165.01678:648 167.05621:22 169.05891:20 176.79582:20 177.01561:843 177.02264:562 178.01579:50 178.02664:114 182.07014:18 184.05022:50 185.05211:100 185.0614:136 186.06464:52 187.03185:53 187.04216:126 187.14082:34 188.26831:20 189.0419:19 199.0746:25 201.05244:61 212.04713:27 225.91606:20 225.98421:24 226.07173:22 227.06566:46 227.07492:71 228.07285:18 231.95284:27 253.05394:49 271.02344:26 271.06079:7924 271.1059:50 271.14526:24 271.06079; C15H11O5; O=C2C=3C(O)=CC(O)=CC=3(OC(C1=CC=C(O)C=C1)C2) 151.00249; C7H3O4; O=CC1=C(O)C=C(O)C=C1(O) 119.04884; C8H7O; OC1=CC=C(C=C1)CC 93.0322; C6H5O; OC1=CC=CC=C1 120.0583; C8H8O; OC1=CC=C(C=C1)CC Eriodictyol_523 0 0 0 0 0 4878 0 0 0 571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eriodictyol GG_LeafStem_Neg 4878 3.69 287.05611 5.34 [M-H]- Eriodictyol Standard confirmed Validated 1 Flavanone O-glycosides-Flavanone+4O Flavanone O-glycosides 15 C15H12O6 O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=CC(O)=C(O)C=1)C2) SBHXYTNGIZCORC-UHFFFAOYNA-N HMDB=HMDB0005810;HMDB0126018,KNApSAcK=C00000960,ChEBI=CHEBI:28412;CHEBI:91645,FooDB=FDB000688;FDB011936;FDB016550;FDB016551,NANPDB=NANPDB_327;NANPDB_1465;NANPDB_1506,BMDB=BMDB05810,LipidMAPS=LMPK12140002,Urine=HMDB0005810,Serum=HMDB0005810,PubChem=90657147;440735,PlantCyc=CPD-6994,UNPD=UNPD127923;UNPD144986 63.02469:37 64.02643:27 65.00164:159 77.03646:32 79.05651:25 81.03459:24 83.01241:128 84.01548:27 87.71278:23 91.0549:24 105.0327:22 107.01183:816 107.04597:71 108.01389:127 108.02017:91 109.02834:140 110.03208:23 112.00705:20 117.033:27 119.00423:25 125.02236:390 126.98855:31 130.03918:20 133.02208:18 133.04092:18 133.16928:42 134.03578:370 134.86951:29 134.90401:20 135.01096:24 135.04395:8518 135.10927:18 135.56502:18 136.04677:815 136.97975:20 137.02115:20 137.04388:48 137.68465:18 138.02649:32 143.96672:25 150.02629:23 151.00218:11597 151.03825:18 151.52849:18 152.00429:959 153.00717:65 154.2543:24 156.05875:18 161.02167:147 161.24429:18 162.03485:27 164.01645:22 165.00833:66 165.02281:22 167.02072:24 168.01749:27 172.01289:27 172.04538:25 177.01941:70 179.02493:27 179.73395:24 189.05533:24 190.05379:24 197.01852:27 197.05246:25 199.03648:69 200.03505:20 200.04985:69 203.03421:20 203.04173:36 215.89627:27 219.3584:23 225.05656:20 234.60378:18 239.75818:21 244.33548:20 257.03867:29 257.04733:21 257.2666:28 258.03986:19 261.59924:20 269.03247:26 269.04941:128 270.04599:25 285.03369:20 285.05051:36 286.02731:42 286.04071:78 287.05389:2641 287.05389; C15H11O6; O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=CC(O)=C(O)C=1)C2) 151.00218; C7H3O4; O=CC=1C(O)=CC(O)=CC=1(O) 135.04395; C8H7O2; OC=1C=CC(=CC=1(O))CC Flavanone base + 5O_607 0 0 0 0 0 2189 0 0 0 1540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-431 GG_LeafStem_Neg 2189 3.34 303.0498 4.27 [M-H]- 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one Top hit was used as the representative structure by the consideration of the unique masses. Annotated 3 Flavanone O-glycosides-Flavanone+5O Flavanone O-glycosides 15 C15H12O7 O=C2C3=C(O)C=C(O)C=C3(OC(C=1C=CC(O)=C(O)C=1)C2(O)) CXQWRCVTCMQVQX-UHFFFAOYNA-N HMDB=HMDB0125371,KNApSAcK=C00000677,ChEBI=CHEBI:17948;CHEBI:41963;CHEBI:32330;CHEBI:38747;CHEBI:58329;CHEBI:60037;CHEBI:75747,DrugBank=DB02224,FooDB=FDB002749;FDB030075,NANPDB=NANPDB_1467;NANPDB_1469;NANPDB_1508;NANPDB_1510;NANPDB_3060;NANPDB_3084;NANPDB_3567;NANPDB_6194;NANPDB_6332,PubChem=25244891;439533;471,PlantCyc=CPD-474,UNPD=UNPD155042;UNPD162992;UNPD172347;UNPD176049 303.04977:2189 304.05312:829 305.05648:76 123.04346:28 124.01144:25 125.02303:247 137.02522:19 149.02168:18 152.01204:18 153.02148:36 161.03032:18 173.06013:20 175.03685:19 175.04355:26 177.0069:24 177.01521:83 177.02354:20 179.01981:20 181.01077:39 189.05142:22 193.05513:21 201.01389:18 217.05049:25 226.02434:19 241.05548:20 242.05586:34 275.05954:18 276.05838:23 284.96295:18 285.03531:88 285.0448:54 286.03891:58 303.0491:20 177.0152; C9H5O4; OC1=CC(O)=C2C(=O)CCOC2=C1 125.023; C6H5O3; OC1=CC(O)=CC(O)=C1 Flavanone base + 6O_675 0 0 0 0 0 0 0 0 0 2112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-595 GU_LeafStem_Neg 2112 3.32 319.0459 3.64 [M-H]- trans-3,3',4',5,5',7-Hexahydroxyflavanone Top hit was used by considering unique masses. Annotated 3 Flavanone O-glycosides-Flavanone+6O Flavanone O-glycosides 15 C15H12O8 O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC(O)=C(O)C(O)=C1)C2(O)) KJXSIXMJHKAJOD-UHFFFAOYNA-N HMDB=HMDB0030835,KNApSAcK=C00000938;C00014369,ChEBI=CHEBI:28429;CHEBI:28917;CHEBI:48027,FooDB=FDB002791;FDB011005;FDB020267;FDB030823,PubChem=25244375;161557,PlantCyc=CPD-7087,UNPD=UNPD157595;UNPD30765;UNPD5457 319.04593:2112 320.04928:583 321.05264:95 65.00113:21 109.0279:38 125.02313:84 147.00772:19 149.01543:18 153.01529:21 157.02292:18 163.05013:18 165.0249:23 175.00551:42 177.04883:18 178.99965:61 179.99837:21 181.01305:27 193.01247:332 194.02116:25 233.03789:22 257.05484:20 283.02502:18 301.02682:43 301.04547:40 193.0125; C9H5O5; OC1COC2=CC(O)=CC(O)=C2C1=O 126.0336; C6H6O3 Sakuranetin_518 0 0 0 0 0 2311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Sakuranetin GG_LeafStem_Neg 2311 3.36 285.07685 7.42 [M-H]- Sakuranetin Standard confirmed, MS/MS is very similar, but RT is slightly different from the standard. Validated 1 Flavanone O-glycosides-Flavanone+2O+1MeO Flavanone O-glycosides 16 C16H14O5 O=C2C=3C(O)=CC(OC)=CC=3(OC(C1=CC=C(O)C=C1)C2) DJOJDHGQRNZXQQ-UHFFFAOYNA-N HMDB=HMDB0030090,KNApSAcK=C00000999,ChEBI=CHEBI:28927,DrugBank=DB08517,FooDB=FDB001472,NANPDB=NANPDB_323;NANPDB_2052,LipidMAPS=LMPK12140571,PubChem=73571,PlantCyc=CPD-7079,UNPD=UNPD162908;UNPD186305 64.98038:18 64.99902:47 65.00199:83 66.0808:20 83.35368:22 84.64342:25 89.00055:156 89.00754:39 91.01357:22 91.05358:48 93.03363:654 94.00443:120 94.03984:24 95.00631:20 97.02832:414 97.23977:20 97.91455:24 98.02868:44 101.03317:49 108.01913:26 117.03415:18 118.23937:18 119.04796:6369 119.07973:41 119.7455:21 120.053:739 121.02557:466 121.99457:52 122.00107:156 124.01198:25 126.40738:18 127.47251:18 132.99797:28 136.00735:20 136.01772:60 143.04568:27 145.02089:90 145.0276:103 146.29831:19 148.00954:25 148.68452:23 149.9942:506 150.996:38 151.00333:19 151.01537:23 151.03343:55 158.31866:20 162.1338:25 163.03253:29 164.01126:82 165.01692:7622 166.01802:573 166.02608:178 167.02283:100 176.01146:38 177.01257:48 177.19075:18 179.02415:18 179.03241:91 179.04111:105 180.03128:47 180.04257:33 180.05067:28 183.04063:22 189.69179:30 191.03381:184 192.03204:47 195.04163:26 199.08081:28 202.98909:41 209.05281:31 221.63646:20 242.04796:41 242.05852:32 252.03447:18 266.29056:21 269.04111:110 270.03223:20 270.04553:116 271.05197:31 271.06122:31 283.13409:25 283.20688:49 285.07446:5531 285.10513:24 165.01692; C8H5O4; O=CC=1C(O)=CC(OC)=CC=1(O) 119.04796; C8H7O; OC1=CC=C(C=C1)CC 120.0575; C8H8O; OC1=CC=C(C=C1)CC Flavanone base + 3O, 1MeO_601 0 0 0 0 0 32267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-417 GG_LeafStem_Neg 32267 4.51 301.0704 6.05 [M-H]- Hesperetin MS/MS confirmed Annotated 2 Flavanone O-glycosides-Flavanone+3O+1MeO Flavanone O-glycosides 16 C16H14O6 O=C2C3=C(O)C=C(O)C=C3(OC(C=1C=CC(OC)=C(O)C=1)C2) AIONOLUJZLIMTK-UHFFFAOYNA-N HMDB=HMDB0005782;HMDB0030746,KNApSAcK=C00000968,ChEBI=CHEBI:28230;CHEBI:61249;CHEBI:95167,DrugBank=DB01094,FooDB=FDB002676;FDB002677,BMDB=BMDB05782,LipidMAPS=LMPK12140003,Urine=HMDB0005782,Feces=HMDB0005782,Serum=HMDB0005782,PubChem=49859576;72281,PlantCyc=CPD-7072,UNPD=UNPD21499;UNPD45738 301.07043:32267 302.07378:5217 303.07714:586 83.01342:27 107.01189:82 107.01965:18 108.0187:30 108.02508:28 109.01547:38 123.0406:58 125.02361:22 132.01974:21 134.03163:35 134.03856:147 136.01328:128 136.02264:31 149.0603:236 151.00291:571 152.00122:38 152.01372:23 154.01268:20 161.02489:18 164.00493:20 164.01547:41 166.02829:20 177.01532:67 199.03862:41 201.01918:39 215.03117:18 216.04807:20 242.05698:22 251.03082:20 266.50055:23 283.05435:25 284.03665:27 286.04324:24 299.04727:19 300.05432:40 301.07001:1863 301.07001; C16H13O6; O=C2C=3C(O)=CC(O)=CC=3(OC(C1=CC=C(O)C(OC)=C1)C2) 151.00291; C7H3O4; O=CC1=C(O)C=C(O)C=C1(O) 120.0209; C7H4O2; OC=1C=CC=C(OC)C=1 Flavanone base + 3O, O-Hex_1139 0 0 0 0 0 0 1164 0 1193 0 2108 0 0 647 0 0 0 0 0 0 0 0 416 0 0 0 0 0 0 0 0 GU_Root_Neg-1006 GU_Root_Neg 2108 3.32 433.1074 4.02 [M-H]- 5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one Top hit was used by considering unique masses. Annotated 3 Flavanone O-glycosides Flavanone O-glycosides 21 C21H22O10 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3) DLIKSSGEMUFQOK-UHFFFAOYNA-N HMDB=HMDB0140590,KNApSAcK=C00000998,ChEBI=CHEBI:28327,FooDB=FDB016683,LipidMAPS=LMPK12140237,PubChem=92794,PlantCyc=NARINGENIN-7-O-BETA-D-GLUCOSIDE,UNPD=UNPD142381;UNPD145857;UNPD8578 433.10739:2108 434.11074:496 435.1141:43 150.99939:45 151.0127:27 167.48695:28 193.01271:21 271.04385:22 271.06006:161 413.08713:23 433.10748:149 271.05_C15H11O5 (aglycone+3O 162.05_C6H10O5 (Hex) Naringenin-7-O-glucoside_1137 0 0 0 0 0 1015 0 364 0 837 0 0 0 2763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Naringenin-7-O-glucoside LE_Ripe_Neg 2763 3.44 433.11402 4.52 [M-H]- Naringenin-7-O-glucoside Standard confirmed Validated 1 Flavanone O-glycosides-Flavanone+3O Flavanone O-glycosides 21 C21H22O10 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3) DLIKSSGEMUFQOK-UHFFFAOYNA-N HMDB=HMDB0140590,KNApSAcK=C00000998,ChEBI=CHEBI:28327,FooDB=FDB016683,LipidMAPS=LMPK12140237,PubChem=92794,PlantCyc=NARINGENIN-7-O-BETA-D-GLUCOSIDE,UNPD=UNPD142381;UNPD145857;UNPD8578 79.76205:21 83.0132:57 93.0326:122 94.04042:20 107.008:92 107.01472:58 107.0213:28 119.04871:742 120.05663:43 121.05883:21 125.02667:121 145.0265:104 145.80452:19 151.00223:2256 152.00139:57 152.00725:192 153.0067:31 153.95949:21 161.4032:24 163.0056:33 164.00775:24 164.01457:32 165.01021:27 165.02353:19 173.02974:30 175.0023:74 177.01518:368 177.03291:17 178.02109:48 180.05885:20 181.73401:20 185.05951:42 187.04346:142 189.01401:26 192.67273:23 193.01372:160 207.24568:31 207.97733:19 209.06276:37 218.26874:26 227.09904:19 228.07565:24 229.53136:45 239.07855:26 246.1077:18 249.72212:26 266.7558:24 269.0437:19 269.61279:27 270.05222:23 270.96814:33 271.01755:48 271.06:12102 271.08344:64 272.06372:2417 273.05536:91 273.0687:251 279.76022:20 285.07153:20 285.08197:20 295.06348:144 295.08234:33 313.06754:186 314.07596:56 315.09326:25 320.68808:39 343.09052:48 369.85068:40 397.09418:21 416.11612:21 426.086:19 433.11404:496 271.06; C15H11O5; O=C2C=3C(O)=CC(O)=CC=3(OC(C1=CC=C(O)C=C1)C2) 151.00223; C7H3O4; O=CC=1C(O)=CC(O)=CC=1(O) 162.04938; C6H10O5; OCC1OCC(O)C(O)C1(O) Flavanone + 3O, O-Hex_1136 0 0 0 0 0 0 0 0 0 0 0 0 0 2045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-573 LE_Ripe_Neg 2045 3.31 433.1123 4.63 [M-H]- Naringenin-7-O-glucoside MS/MS confirmed Annotated 2 Flavanone O-glycosides-Flavanone+3O Flavanone O-glycosides 21 C21H22O10 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3) DLIKSSGEMUFQOK-UHFFFAOYNA-N HMDB=HMDB0140590,KNApSAcK=C00000998,ChEBI=CHEBI:28327,FooDB=FDB016683,LipidMAPS=LMPK12140237,PubChem=92794,PlantCyc=NARINGENIN-7-O-BETA-D-GLUCOSIDE,UNPD=UNPD142381;UNPD145857;UNPD8578 433.11234:2045 434.11569:460 435.11905:126 119.0422:20 119.04778:18 151.00148:39 271.05579:208 271.08514:49 272.05811:25 433.10309:38 433.12439:41 Isookanin-7-O-glucoside_1206 0 0 0 0 0 3658 0 4262 1779 5490 0 0 0 0 7084 945 881 1151 1604 0 0 0 0 0 571 0 0 0 0 0 0 isookanin-7-O-glucoside MT_Flower_Neg 7084 3.85 449.10894 3.48 [M-H]- Isookanin-7-O-glucoside Standard confirmed Validated 1 Flavanone O-glycosides-Flavanone+4O Flavanone O-glycosides 21 C21H22O11 O=C3C=4C=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=4(OC(C2=CC=C(O)C(O)=C2)C3) DGGOLFCPSUVVHX-UHFFFAOYNA-N KNApSAcK=C00008282,LipidMAPS=LMPK12140092,UNPD=UNPD170337;UNPD178826;UNPD185808 79.05143:32 105.78928:23 107.01153:98 109.02833:34 123.01029:220 134.04359:20 135.04378:3763 136.04706:451 136.0556:72 137.01825:21 137.05084:35 138.70895:29 143.03351:24 145.01758:24 149.99275:20 150.00175:66 151.00252:3026 152.008:213 152.93654:18 153.01341:21 161.02452:20 165.02008:21 166.99472:48 167.02716:18 169.00694:131 169.01642:124 170.01436:22 177.00911:18 177.01988:36 182.30763:21 185.05666:21 193.01259:33 211.04358:20 213.04283:49 215.03215:22 225.04826:40 229.05588:22 239.04202:20 240.0443:18 240.70291:25 241.04745:20 241.06001:23 242.04608:27 243.06375:28 244.06728:26 244.96844:24 254.05992:27 256.02927:21 257.0386:18 267.02325:22 268.03387:118 269.04349:624 269.18497:29 270.04578:83 270.0546:116 271.00726:27 276.29678:26 285.04239:83 286.03323:48 286.04837:60 286.931:24 287.0545:5056 288.05646:939 289.05518:92 289.07123:27 294.73019:23 294.96655:21 295.59924:27 301.09088:20 306.24768:33 313.05331:266 431.09576:456 431.13232:21 432.08578:18 432.10007:51 433.11179:20 444.81131:20 448.09787:75 449.10815:4228 449.14929:40 449.16925:52 287.0545; C15H11O6; O=C2C=3C=CC(O)=C(O)C=3(OC(C1=CC=C(O)C(O)=C1)C2) 151.00252; C7H3O4; O=CC=1C=CC(O)=C(O)C=1(O) 135.04378; C8H7O2; O=C(C=1C=CC=C(O)C=1)C 162.05; C6H10O5; OCC1OCC(O)C(O)C1(O) Liquiritin_1070 0 0 0 0 0 0 889 0 439 0 10097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Liquiritin GU_Root_Neg 10097 4 417.11911 4.09 [M-H]- Liquiritin Standard confirmed Validated 1 Flavanone O-glycosides-Flavanone+2O Flavanone O-glycosides 21 C21H22O9 O=C3C=4C=CC(O)=CC=4(OC(C2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2)C3) DEMKZLAVQYISIA-UHFFFAOYNA-N HMDB=HMDB0029520,KNApSAcK=C00008193,ChEBI=CHEBI:80845,FooDB=FDB000656,LipidMAPS=LMPK12140021,UNPD=UNPD45670;UNPD73865;UNPD99390 91.0123:26 91.01933:193 92.02055:20 99.00667:18 108.21089:21 119.0491:1231 120.04957:57 135.00739:3204 136.00481:46 136.01279:174 137.00916:20 138.63821:21 145.02391:18 145.07176:22 148.0112:41 148.0199:20 149.41122:35 159.25519:22 168.63081:25 174.41635:18 176.2139:20 196.41441:19 207.79573:28 211.07207:19 252.64912:20 253.05682:43 254.91211:20 255.06572:9897 255.18449:18 255.4258:24 256.06998:1483 256.70981:18 257.07278:164 258.06149:20 267.22668:19 268.66254:18 272.41486:21 297.0817:19 387.53384:20 407.16122:21 416.47647:18 416.927:19 417.11948:4895 255.06572; C15H11O4; OC1=CC=C(C=C1)C1CC(=O)C2=CC=C(O)C=C2O1 162.04938; C6H10O5; OCC1OCC(O)C(O)C1(O) 120.05833; C8H8O; OC1=CC=C(C=C1)CC 136.01662; C7H4O3; O=CC=1C=CC(O)=CC=1(O) Flavanone + 2O, O-Hex_1071 0 0 0 0 0 640 970 0 0 0 4878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-945 GU_Root_Neg 4878 3.69 417.1176 4.92 [M-H]- Liquiritin Structure was suggested by considering unique masses. (there is a possibility as chalcones Annotated 3 Flavanone O-glycosides-Flavanone+2O Flavanone O-glycosides 21 C21H22O9 O=C3C=4C=CC(O)=CC=4(OC(C2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2)C3) DEMKZLAVQYISIA-UHFFFAOYNA-N HMDB=HMDB0029520,KNApSAcK=C00008193,ChEBI=CHEBI:80845,FooDB=FDB000656,LipidMAPS=LMPK12140021,UNPD=UNPD45670;UNPD73865;UNPD99390 417.11765:4878 418.121:1201 419.12436:257 92.02471:18 119.04308:28 120.01939:20 135.00439:71 135.01132:29 148.00793:15 148.0161:46 254.06012:19 255.06421:330 255.11145:18 256.06427:71 256.077:42 417.11823:201 Flavanone base +2O, 1MeO_519 0 0 0 0 0 0 0 0 0 0 3894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-397 GU_Root_Neg 3894 3.59 285.0746 5.14 [M-H]- Sakuranetin Structure was suggested by considering unique masses Annotated 3 Flavanone O-glycosides-Flavanone+2O+1MeO Flavanone O-glycosides 16 C16H14O5 O=C2C3=C(O)C=C(OC)C=C3(OC(C1=CC=C(O)C=C1)C2) DJOJDHGQRNZXQQ-UHFFFAOYNA-N HMDB=HMDB0030090,KNApSAcK=C00000999,ChEBI=CHEBI:28927,DrugBank=DB08517,FooDB=FDB001472,NANPDB=NANPDB_323;NANPDB_2052,LipidMAPS=LMPK12140571,PubChem=73571,PlantCyc=CPD-7079,UNPD=UNPD162908;UNPD186305 285.07465:3894 286.078:672 287.08136:43 135.00589:21 150.03284:167 166.04991:20 178.01416:20 270.047:95 270.05801:84 283.04932:25 284.1629:18 285.06943:96 285.07965:79 285.0746; C16H13O5 Flavanone base + 3O, C-Hex_1135 0 0 0 0 0 0 0 0 5153 0 0 0 0 0 0 0 0 1400 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-654 GM_Root_Neg 5153 3.71 433.1119 3.04 [M-H]- 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one Annotation was performed in positive Annotated 3 Flavanone C-glycosides Flavanone C-glycosides 21 C21H22O10 O=C2C=3C(O)=CC(O)=C(C=3(OC(C1=CC=C(O)C=C1)C2))C4OC(CO)C(O)C(O)C4(O) VPQWOQSQAVBHEV-UHFFFAOYNA-N HMDB=HMDB0124767,KNApSAcK=C00006092,ChEBI=CHEBI:80529,LipidMAPS=LMPK12140224,PubChem=23724768,UNPD=UNPD229551 433.11191:5153 434.11526:894 435.11862:206 87.05561:18 109.039:19 122.03555:22 123.04816:18 136.01091:19 136.01805:20 169.09143:25 176.0065:25 177.63754:20 179.02908:26 193.04497:18 194.05301:21 241.0864:19 285.07867:20 286.07318:18 313.06543:100 315.09042:18 343.07391:80 405.58939:23 433.09222:36 433.10519:168 433.14865:19 Flavanone base + 4O, O-Hex, C-Pen_1601 0 0 0 0 0 33458 15107 0 0 12977 17183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700 0 0 GG_LeafStem_Neg-1542 GG_LeafStem_Neg 33458 4.52 581.1502 3.2 [M-H]- Flavanone base + 4O, O-Hex, C-Pen New structure was proposed by considering unique masses. Annotated 3 Flavanone C,O-glycosides-Flavanone+4O+1EtOH Flavanone C,O-glycosides 26 C26H30O15 OCC1OC(OC2=CC(O)=C(C3OCC(O)C(O)C3O)C3=C2C(=O)CC(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O QETQPQDBDULWLC-UHFFFAOYNA-N NA 581.15021:33458 582.15356:14131 583.15692:2228 104.62291:18 105.21003:20 109.02637:18 123.04985:21 135.04578:20 136.05325:23 151.0428:20 153.05592:20 167.03459:235 168.0275:30 168.03876:42 177.05405:46 179.0251:20 179.03487:38 181.04912:21 183.03018:23 189.50294:18 191.02942:38 195.07355:20 196.40324:24 197.04285:106 197.05016:33 207.02878:18 207.37573:19 209.04501:743 210.04546:65 214.24866:20 216.83795:33 217.04323:20 219.06781:25 221.03938:18 221.0507:24 223.05829:18 234.82617:28 237.08858:20 239.00026:19 239.05322:1161 239.07619:35 240.05777:82 240.06862:39 241.04805:18 241.06206:36 251.0491:23 251.06404:18 257.06:18 265.07452:21 269.06738:366 274.7355:33 281.0752:46 289.04074:24 299.07495:238 300.07928:22 307.04425:23 311.07355:42 311.08548:27 313.07547:36 313.43539:18 329.09055:117 330.07111:26 330.09189:36 340.53363:20 341.09116:43 342.09384:18 343.10107:21 355.06299:18 359.0661:19 359.09335:36 371.05682:19 371.07651:411 372.08389:73 383.091:18 384.06964:46 397.08267:18 401.08344:288 401.10455:62 402.08374:23 403.09351:37 413.09988:18 414.08826:28 419.11487:83 431.09863:38 432.09848:19 443.09549:20 443.11047:19 461.10904:317 461.13287:18 462.09241:17 462.10931:59 462.13376:18 463.12094:18 473.11066:20 476.67749:20 491.11734:157 491.13843:20 492.1304:68 493.11899:18 563.15155:20 564.14301:19 581.0213:18 581.15125:2173 355.0823; C19H15O7; O\C=C/C1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C(\C=C/[O-])=C1O 239.0561; C11H11O6; O\C=C/C1=C(O)C(C=O)=C(O)C(CC[O-])=C1O 90.0339; C3H6O3 120.0422; C4H8O4 Catechin_530 0 0 0 0 0 30389 0 0 0 22397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Catechin GG_LeafStem_Neg 30389 4.48 289.07176 3.11 [M-H]- Catechin Standard confirmed Validated 1 Flavanol O-glycosides-Flavanol+4O Flavanol O-glycosides 15 C15H14O6 OC=3C=C(O)C2=C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2)C=3 PFTAWBLQPZVEMU-UHFFFAOYNA-N HMDB=HMDB0001871;HMDB0002780;HMDB0037953;HMDB0037954;HMDB0127721,KNApSAcK=C00000947;C00000956;C00000957;C00008808,ChEBI=CHEBI:90;CHEBI:15600;CHEBI:33992;CHEBI:76125,YMDB=YMDB01653,FooDB=FDB002571;FDB002576;FDB003761;FDB004453;FDB017125;FDB017126,NANPDB=NANPDB_291;NANPDB_1203;NANPDB_1359;NANPDB_1360;NANPDB_2225;NANPDB_2226;NANPDB_2521;NANPDB_2698;NANPDB_3302;NANPDB_3536;NANPDB_3537;NANPDB_3562;NANPDB_3631;NANPDB_4867;NANPDB_4868,STOFF=STOFF_3173,LipidMAPS=LMPK12020001;LMPK12020003,Urine=HMDB0001871;HMDB0002780,Feces=HMDB0001871,Serum=HMDB0001871;HMDB0002780,PubChem=72276;9064,PlantCyc=CPD-1961;CPD-7630,UNPD=UNPD107895;UNPD108574;UNPD57689;UNPD80387 81.02776:22 81.03581:20 93.35982:23 95.04803:62 97.02564:107 97.03348:29 101.04004:29 105.03279:39 109.02644:569 110.02834:35 111.03281:26 111.04314:66 118.07271:55 121.01749:23 121.02705:54 121.03567:19 122.0361:45 123.03338:95 123.04231:568 124.01945:21 124.28222:22 125.02249:620 126.02054:21 131.04729:30 133.02789:23 133.06339:20 135.0388:89 136.04268:37 137.02148:411 138.02557:63 138.03537:25 139.0313:40 139.03821:124 145.0244:48 147.03947:52 149.02002:143 149.02997:27 150.02437:33 151.03679:502 151.04207:235 152.03621:26 157.06853:66 159.04263:78 159.08357:22 160.05388:18 161.00659:20 161.01825:52 161.04596:22 161.05913:146 161.06976:15 161.09993:24 162.02921:60 163.04109:151 164.00127:21 164.00908:19 164.03564:26 165.01904:117 166.0226:51 167.02991:103 168.40349:20 168.89261:30 173.0584:48 173.07635:19 175.04141:100 175.07231:124 175.08235:18 176.04068:46 177.04605:33 177.05388:75 179.03322:360 180.0307:43 180.04057:24 181.05313:21 185.0587:101 187.0372:396 188.04291:144 188.0517:60 189.04678:68 195.22984:24 199.0681:21 199.08279:31 201.04971:20 201.06013:60 201.09232:33 202.05327:23 202.06383:57 202.07347:28 203.02864:21 203.0692:466 204.06844:67 205.04747:496 207.05595:31 211.03674:44 217.05151:31 217.08562:25 218.08618:41 221.08012:142 225.05327:21 227.07417:154 229.05406:19 230.0647:45 231.03682:26 231.04848:20 245.07962:930 245.68614:25 246.07977:25 247.05453:59 247.06204:27 247.09178:18 260.06519:19 271.05597:74 271.06668:23 272.06067:24 289.06839:2328 289.07176; C15H13O6 43.98939; CO2; O=CO Flavanol base + 5O_610 0 0 0 0 0 17311 0 0 0 16346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-444 GG_LeafStem_Neg 17311 4.24 305.0649 2.49 [M-H]- Epigallocatechin MS/MS confirmed Annotated 2 Flavanol O-glycosides Flavanol O-glycosides 15 C15H14O7 OC3=CC(O)=C2C(OC(C1=CC(O)=C(O)C(O)=C1)C(O)C2)=C3 XMOCLSLCDHWDHP-UHFFFAOYNA-N HMDB=HMDB0038361;HMDB0038365;HMDB0141542,KNApSAcK=C00008817;C00008818;C00034981;C00035626;C00048930,ChEBI=CHEBI:42255;CHEBI:31018;CHEBI:68330;CHEBI:71224;CHEBI:71225;CHEBI:71227,DrugBank=DB03823,YMDB=YMDB01682,FooDB=FDB004421;FDB017700;FDB017705;FDB021639;FDB021840,NANPDB=NANPDB_1245;NANPDB_1362;NANPDB_2522;NANPDB_2564;NANPDB_3305,LipidMAPS=LMPK12020002;LMPK12020004,Urine=HMDB0038361;HMDB0038365,PubChem=12309543;72277;65084,PlantCyc=CPD-10358;CPD-10411,UNPD=UNPD20600;UNPD26275;UNPD44093;UNPD53206 305.06494:17311 306.06829:2490 307.07165:415 109.02595:21 111.04317:90 123.00736:39 123.04383:22 125.02337:225 126.02299:25 135.04298:18 137.01837:106 137.0248:79 139.03163:18 153.00887:18 154.02065:20 160.60748:27 161.02847:43 164.03389:20 165.01503:61 165.02473:19 166.02065:20 167.03352:70 173.0549:46 177.04745:23 179.03091:41 181.05023:21 192.29019:23 199.05981:18 202.05634:21 219.06607:21 221.05084:40 261.0751:19 305.0423:21 305.06766:560 125.0234; C6H5O3 trans-Ferulic acid_246 2924 4819 400 0 0 0 0 679 0 0 0 0 385 0 2316 4013 0 0 0 0 0 0 0 1062 2928 848 417 0 1000 328 0 trans-Ferulic acid AC_Leaf_Neg 4819 3.68 193.05063 4.23 [M-H]- trans-Ferulic acid Standard confirmed Validated 1 Ferulic acid and derivatives Ferulic acid and derivatives 10 C10H10O4 O=C(O)C=CC=1C=CC(O)=C(OC)C=1 KSEBMYQBYZTDHS-UHFFFAOYSA-N HMDB=HMDB0000954;HMDB0125096,KNApSAcK=C00002743;C00034325,ChEBI=CHEBI:17620;CHEBI:29749;CHEBI:76117,DrugBank=DB07767,YMDB=YMDB01325,FooDB=FDB012801;FDB012802;FDB021752;FDB030860,NANPDB=NANPDB_1498;NANPDB_2344;NANPDB_3476;NANPDB_4353;NANPDB_4505,STOFF=STOFF_10077,Urine=HMDB0000954,Feces=HMDB0000954,Serum=HMDB0000954,PubChem=54691413;445858,PlantCyc=FERULIC-ACID,UNPD=UNPD12047;UNPD142498;UNPD23140;UNPD215998 106.04781:22 107.04649:22 117.03937:36 132.0183:22 133.02844:91 134.03725:2276 135.03975:176 136.04874:18 149.05797:238 149.06549:74 150.05901:44 150.06854:20 153.47983:18 178.02745:689 179.02649:64 179.03709:38 179.04321:17 179.25197:20 193.05067:597 193.06558:20 193.05205; C10H9O4; O=C(O)C=CC=1C=CC(O)=C(OC)C=1 15.02127; CH3; C 43.988; CO2; O=CO Feruloyl Lactate_497 0 0 0 0 0 0 0 0 1521 0 329 0 0 0 0 0 0 844 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-388 GM_Root_Neg 1521 3.18 281.0648 3.58 [M-H]- Ferulic acid+Lactic acid New metabolite was suggested Annotated 3 Ferulic acid and derivatives Ferulic acid and derivatives 13 C13H14O7 COC1=CC=C(\C=C\C(=O)OCC(O)C(O)=O)C=C1O ZWAYKTOAUPIGML-HWKANZRONA-N NA 281.06485:1521 282.0682:428 283.07156:19 134.03613:24 149.06221:25 178.021:44 178.02882:49 179.02524:19 179.03752:25 193.04781:221 193.05; C10H9O4 Feruloyl Hexoside (isomer of 847)_849 0 0 0 0 1263 6018 0 0 0 8675 0 0 0 464 0 0 766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-851 GU_LeafStem_Neg 8675 3.94 355.1022 2.89 [M-H]- 1-O-Feruloylglucose-A Top hit was used by considering unique masses. Annotated 3 Ferulic acid and derivatives Ferulic acid and derivatives 16 C16H20O9 O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=CC(O)=C(OC)C=2 JWRQVQWBNRGGPK-UHFFFAOYNA-N HMDB=HMDB0036938,KNApSAcK=C00037931,ChEBI=CHEBI:81321,FooDB=FDB000238;FDB001666;FDB015907,PubChem=13962928,PlantCyc=CPD-15281,UNPD=UNPD103712;UNPD107322;UNPD220170 355.10223:8675 356.10558:1783 357.10894:296 85.02737:27 129.01991:28 134.03156:208 134.03973:145 135.03781:18 147.03766:18 149.01624:18 149.05252:59 149.0627:109 150.07005:36 151.03249:20 163.03952:20 178.02663:230 179.02818:36 191.01614:22 191.02484:36 192.01964:19 193.0491:1624 194.05331:157 195.05186:37 203.02704:19 209.03061:49 244.03409:26 355.06686:37 355.09628:20 355.1087:21 193.0491; C10H9O4; O=C(O)C=CC=1C=CC(O)=C(OC)C=1 178.02663; C6H10O6; OCC1OC(O)C(O)C(O)C1(O) 162.05225; C6H10O5; OCC1OCC(O)C(O)C1(O) Feruloyl Hexoside (isomer of 849)_847 3701 1490 0 0 0 1951 0 0 0 0 0 1679 8738 884 1135 3046 2538 0 0 0 0 0 341 0 919 0 0 1626 22442 0 3860 Gentiopicroside ZM_Root_Neg 22442 4.35 355.10346 3.44 [M-H]- 1-O-Feruloylglucose-B Top hit was used, the metabolite is not Gentiopicroside but like 1-O-Feruloylglucose by considering unique masses, isomer of 849 Annotated 3 Ferulic acid and derivatives Ferulic acid and derivatives 16 C16H20O9 O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=CC(O)=C(OC)C=2 JWRQVQWBNRGGPK-UHFFFAOYNA-N HMDB=HMDB0036938,KNApSAcK=C00037931,ChEBI=CHEBI:81321,FooDB=FDB000238;FDB001666;FDB015907,PubChem=13962928,PlantCyc=CPD-15281,UNPD=UNPD103712;UNPD107322;UNPD220170 101.02213:34 149.05983:73 355.10956:41 193.05035; C10H9O4; O=C(O)C=CC=1C=CC(O)=C(OC)C=1 175.03934; C10H7O3; O=CCCC=1C=CC(OC)=C(O)C=1 162.05225; C6H10O5; OCC1OCC(O)C(O)C1(O) 180.06192; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) Diferuloyl glycerol_1172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502 13326 0 0 0 0 497 0 911 OS_Root_Neg-554 OS_Root_Neg 13326 4.12 443.1347 6.34 [M-H]- 1,3-Diferuloylglycerol Top hit was used by considering unique masses, and taxonomy Annotated 3 Ferulic acid and derivatives Ferulic acid and derivatives 23 C23H24O9 O=C(OCC(O)COC(=O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2 PATJZXBBUQEFOY-UHFFFAOYSA-N FooDB=FDB007375,UNPD=UNPD154247;UNPD224139 443.13474:13326 444.13809:3451 445.14145:579 89.03597:16 117.0369:16 134.03658:233 135.03667:16 136.01608:18 147.04352:18 148.05426:22 149.06128:48 150.06239:18 159.04344:17 160.00609:20 160.02396:32 160.05235:24 161.01637:71 162.84514:20 169.5811:18 173.04565:39 175.03741:34 177.02136:16 179.02068:20 192.03891:16 193.05099:471 193.06764:16 194.05237:39 204.04492:64 207.06236:53 207.07178:16 208.06581:37 211.1384:19 234.0529:67 249.07822:18 443.13394:1070 443.2384:16 193.05099; C10H9O4; O=C(O)C=CC=1C=CC(O)=C(OC)C=1 134.03658; C8H6O2; OC=1C=CC(=CC=1(OC))C 250.08412; C13H14O5; COC1=C(O)C=CC(C=CC(=O)OCC(O)=C)=C1 Feruloylguaiacyl hexoside_1326 0 0 0 0 6031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-583 AT_Root_Neg 6031 3.78 477.1397 4.07 [M-H]- UNPD175390 The structure was suggested by considering unique masses. Annotated 3 Ferulic acid and derivatives Ferulic acid and derivatives 23 C23H26O11 COC1=C(O)C=CC(OC2OC(CO)C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C2O)=C1 HULDVRYZOFHPLX-XBXARRHUNA-N UNPD=UNPD175390 477.13971:6031 478.14306:3698 479.14642:1013 95.95044:21 95.95593:33 96.96187:148 134.03958:70 134.05037:19 149.06129:20 150.02959:55 150.04086:20 150.0623:23 151.03362:20 164.0484:21 165.04802:61 166.0627:23 171.06192:30 178.02499:46 178.03073:18 178.04094:19 179.02612:20 193.05177:224 194.04927:69 194.06068:30 195.06348:20 195.07265:61 196.0629:44 196.08556:27 250.06438:26 253.08928:21 353.09485:20 389.11877:36 389.13629:18 390.12958:19 446.05286:18 448.06381:19 477.06067:55 477.07028:24 477.12402:37 477.14557:73 193.05177; C10H9O4; O=C(OC)C=CC1=CC=C(O)C(O)=C1 284.089602; C13H16O7; COC1=C(O)C=CC(OC2OC(CO)=CC(O)C2O)=C1 Diferuloyl putrescine_1166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7193 371 ZM_Seed_Neg-133 ZM_Seed_Neg 7193 3.86 439.1869 5.2 [M-H]- Diferuloylputrescine Third hit was used by considering the unique masses, identified by positive Annotated 3 Ferulic acid and derivatives Ferulic acid and derivatives 24 C24H28N2O6 OC(=NCCCCN=C(O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2 CHEMZHJQHCVLFI-UHFFFAOYSA-N HMDB=HMDB0033468,KNApSAcK=C00027843;C00038102;C00038108,FooDB=FDB011510,UNPD=UNPD196833;UNPD216315 439.18692:7193 440.19027:2238 441.19363:346 134.03123:48 134.03957:73 135.04608:71 148.05568:17 149.06161:153 161.06445:18 175.04175:37 177.0293:24 190.05055:17 204.05792:16 246.12149:16 247.10599:39 248.12448:17 249.10641:17 259.09802:16 273.07721:16 274.09323:57 275.09543:67 289.11359:149 289.133:34 290.11459:23 290.12946:63 424.15634:16 439.18787:496 175.0418; C10H7O3 Flavone base + 4O, C-Hex-FeruloylHex_2035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5285 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-931 OS_LeafStem_Neg 5285 3.72 785.1934 3.84 [M-H]- Isoorientin 2''-[feruloyl-(->6)-glucoside] 5th hit was used by considering unique masses. Annotated 3 Ferulic acid and Flavonoid C-glycosides Ferulic acid and derivatives 37 C37H38O19 O=C(OCC5OC(OC1C(OC(CO)C(O)C1(O))C=2C(O)=CC=3OC(=CC(=O)C=3(C=2(O)))C=4C=CC(O)=C(O)C=4)C(O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6 BKAKNBQTKDWIDR-UHFFFAOYNA-N HMDB=HMDB0032911,FooDB=FDB010894,UNPD=UNPD122587 785.19336:5285 786.19671:3676 787.20007:878 88.98553:16 89.02034:16 193.0502:17 218.02538:29 235.05234:17 235.06123:36 239.67247:16 295.07834:17 309.03848:185 311.05276:16 323.05753:20 326.01883:16 327.03696:19 339.05182:44 351.0477:16 357.04681:20 429.07477:79 429.10532:34 430.0773:35 441.10431:18 443.11661:17 472.3038:17 487.07693:16 490.12854:16 507.63492:20 609.13184:49 609.16266:27 623.12738:33 624.18817:19 665.15558:94 784.19067:33 785.10138:18 785.12036:16 785.16309:175 785.19495:972 429.07477; C21H17O10; O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4 309.03848; C17H9O6; O=C1C=C(OC=2C=C(OCCO)C=C(O)C1=2)C3=CC=C(O)C=C3 356.08963; C19H16O7 120.0394; C4H8O4; OCC(O)C(O)CO Flavone base + 3O, 1MeO, C-Hex-FeruloylHex_2049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2782 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-947 OS_LeafStem_Neg 2782 3.44 799.2091 4.19 [M-H]- Isoscoparin 2''-(6-(E)-ferulylglucoside) Top hit was used by considering unique masses, identified by positive Annotated 3 Ferulic acid and Flavonoid C-glycosides Ferulic acid and derivatives 38 C38H40O19 O=C(OCC5OC(OC1C(OC(CO)C(O)C1(O))C=2C(O)=CC=3OC(=CC(=O)C=3(C=2(O)))C=4C=CC(O)=C(OC)C=4)C(O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6 DJZOTDSGEBENPL-UHFFFAOYNA-N HMDB=HMDB0038454,KNApSAcK=C00006336,ChEBI=CHEBI:131831,FooDB=FDB017813,LipidMAPS=LMPK12110753,UNPD=UNPD17609;UNPD94719 799.20911:2782 800.21246:2310 801.21582:601 191.07187:17 193.03902:17 235.06026:46 236.06607:20 265.07294:17 295.08212:35 299.05798:19 308.0278:20 323.02859:20 323.05811:168 323.07828:22 327.19296:17 342.07123:33 397.08591:20 428.05658:19 443.09323:86 443.11487:33 444.10324:33 444.11826:17 479.04599:16 623.18146:16 742.31116:18 764.28894:16 799.20117:479 323.0581; C18H11O6; O=C1C=C(OC=2C=CC(=C(O)C1=2)CCO)C=3C=CC(O)=C(OC)C=3 120.0568; C4H8O4; OCC(O)C(O)CO 356.083; C19H16O7 Smiglaside C (Not validated)_2070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1823 0 0 0 331 7300 332 1474 ZM_Root_Neg-756 ZM_Root_Neg 7300 3.86 819.235 6.05 [M-H]- Smiglaside C Top hit was used, fragments were checked by positive Annotated 3 Ferulic acid and derivatives Ferulic acid and derivatives 38 C38H44O20 O=C(OCC3OC(OC1OC(COC(=O)C)C(OC(=O)C)C(O)C1(OC(=O)C))(CO)C(OC(=O)C=CC=2C=CC(O)=C(OC)C=2)C3(O))C=CC4=CC=C(O)C(OC)=C4 VIYLZUDAAGEJSD-UHFFFAOYNA-N KNApSAcK=C00037830,UNPD=UNPD139118 819.23499:7300 820.23834:2775 821.2417:679 149.05186:16 149.05885:57 160.02716:21 161.02116:47 175.03947:334 189.06161:23 193.05159:17 217.05022:17 245.05025:18 247.05777:20 272.05093:17 320.10129:18 339.10602:29 420.34421:20 460.7226:19 463.11844:23 513.12341:16 520.52759:18 523.15118:18 541.15564:34 559.13885:16 559.15369:20 583.17401:16 601.17352:32 602.30914:23 622.99487:19 718.21588:17 759.16559:23 759.21228:55 777.21423:34 777.24817:16 778.21362:17 780.23212:17 819.23364:887 819.31757:20 193.05035; C10H9O4; O=C(O)C=CC=1C=CC(O)=C(OC)C=1 Smiglaside C (Not validated) + 1Acetyl_2119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 739 3286 0 0 0 2570 21949 0 8098 ZM_Root_Neg-772 ZM_Root_Neg 21949 4.34 861.2469 6.78 [M-H]- UNPD136116 top hit was used, the fragment ion was checked by positive Annotated 3 Ferulic acid and derivatives Ferulic acid and derivatives 40 C40H46O21 O=C(OCC3OC(OC1OC(COC(=O)C)C(OC(=O)C)C(O)C1(OC(=O)C))(COC(=O)C)C(OC(=O)C=CC=2C=CC(O)=C(OC)C=2)C3(O))C=CC=4C=CC(O)=C(OC)C=4 OGAPXYQOTIOKDV-UHFFFAOYNA-N UNPD=UNPD136116;UNPD204325 861.24689:21949 862.25024:9090 863.2536:2486 111.39165:16 134.03708:27 149.04602:25 160.01421:32 161.01178:18 161.02098:51 161.02876:16 175.03889:836 176.04305:131 191.07018:24 193.04721:68 193.05727:20 209.08487:17 217.05385:18 218.05153:20 235.35268:33 307.44287:16 319.07111:33 361.07642:18 370.10849:18 403.82516:22 410.48755:16 433.8873:28 440.40509:19 501.01959:16 541.14105:16 578.32257:27 583.17493:54 601.14789:16 601.16803:17 626.17865:17 644.1629:42 644.22162:16 685.19904:41 741.18927:19 760.24341:17 777.23621:16 779.21344:17 801.1684:20 801.20074:20 801.23267:16 802.19006:42 808.45032:16 819.22046:73 819.25116:50 820.24066:17 846.20343:33 846.23236:23 861.24298:3616 861.30713:68 861.37042:17 193.05035; C10H9O4; O=C(O)C=CC=1C=CC(O)=C(OC)C=1 Flavone base + 3O, C-Pen-FeruloylHex_1964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3746 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-857 OS_LeafStem_Neg 3746 3.57 739.1898 4.71 [M-H]- 2-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxyoxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate Annotated in positive Annotated 3 Ferulic acid and Flavonoid C-glycosides Ferulic acid and derivatives 36 C36H36O17 COC1=C(O)C=CC(C=CC(=O)OC2C(O)C(O)C(CO)OC2OC2COC(C(O)C2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)=C1 IWFBTVKUANPWLB-UHFFFAOYNA-N NA 739.18976:3746 740.19311:1878 741.19647:368 175.0415:20 193.05072:16 235.06308:72 265.05737:23 293.05215:32 295.08954:20 296.08997:19 309.04434:20 323.06305:18 324.05331:20 335.06537:39 353.07031:17 383.07956:91 401.0947:24 473.11215:21 563.13977:54 563.16016:17 564.13977:39 739.19165:747 739.25989:18 (Pos)177.05237; C10H9O3; O=CCCC=1C=CC(OC)=C(O)C=1 (Pos)338.100167; C16H18O8; COC1=C(O)C=CC(C=CC(=O)OC2COC(CO)C(O)C2O)=C1 (Pos)90.04147; C3H6O3; OCC(O)CO 6:3+6O fatty acyl hexoside_830 0 0 0 0 0 0 0 0 0 0 0 810 0 15725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-395 LE_Ripe_Neg 15725 4.2 353.0717 1.78 [M-H]- 6:3+6O fatty acyl hexoside (?MINEs-230264) MINE metabolite, top hit Annotated 3 Fatty acyl hexosides Fatty acyl hexosides 12 C12H18O12 O=C2OC(C(O)=C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)C(O)O DVMKRMXSGLOXJZ-UHFFFAOYNA-N MINE=C6f1e47c06c255482b9c987eb3383ff72ec6312bf 353.07175:15725 354.0751:2341 355.07846:507 71.01035:21 101.02071:28 111.00726:1485 111.02096:18 112.01225:207 171.18552:16 173.00783:424 173.01526:106 174.01134:16 175.01004:20 191.02052:16 293.05447:36 353.07535:325 111.00726; C5H3O3; O=C1OC(C)C(O)C1 180.06752; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) 8:1+2O fatty acyl hexoside_680 4309 744 493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-303 AC_Bulb_Neg 4309 3.63 321.1546 4.79 [M-H]- 8:1+2O fatty acyl hexoside (Butyl (S)-3-hydroxybutyrate glucoside) Top hit was used by considering unique masses. Annotated 3 Fatty acyl hexosides Fatty acyl hexosides 14 C14H26O8 O=C(OCCCC)CC(OC1OC(CO)C(O)C(O)C1(O))C YUPCLHHTUNDMAN-UHFFFAOYNA-N HMDB=HMDB0031694,FooDB=FDB008357,LipidMAPS=LMFA13010043,UNPD=UNPD37274 321.15463:4309 322.15798:828 323.16134:122 159.10214:96 160.09676:17 204.11694:16 253.03754:17 321.15543:259 159.10214; C8H15O3; O=C(OCCCC)CC(O)C 162.04614; C6H10O5; OCC1OCC(O)C(O)C1(O) 12:4+4O fatty acyl hexoside_1026 0 0 0 0 0 0 0 0 0 0 0 9320 0 6597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-380 LE_FruitGreen_Neg 9320 3.97 403.1611 2.76 [M-H]- 12:4+4O fatty acyl hexoside (?UNPD1907) Third hit was used by considering unique masses. Annotated 3 Fatty acyl hexosides-carboxylic acid Fatty acyl hexosides 18 C18H28O10 O=C(O)CC(O)C(C)CC=CC=C(C(=O)OC1OC(CO)C(O)C(O)C1(O))C JWAGJGCOOSEMAU-UHFFFAOYNA-N UNPD=UNPD1907;UNPD224749 403.1611:9320 404.16445:1555 405.16781:428 71.75164:29 89.02705:43 101.02113:38 113.02065:18 125.08614:29 131.02863:17 143.088:42 149.08961:20 161.09634:152 162.09956:23 163.16296:20 179.10489:112 182.72348:17 385.14368:19 403.13348:22 403.15808:622 179.1049; C11H15O2 161.0963; C11H13O 224.0532; C7H12O8 (CO2+C6H12O6) 12:4+3O fatty acyl hexoside_966 0 0 0 0 0 0 508 0 0 0 0 23137 0 17186 3077 0 1410 0 2077 0 0 0 0 0 403 0 0 0 0 0 0 LE_FruitGreen_Neg-350 LE_FruitGreen_Neg 23137 4.36 387.165 3.28 [M-H]- 12:4+3O fatty acyl hexoside (7-Epi-12-hydroxyjasmonic acid glucoside) Top hit was used by considering unique masses. Annotated 3 Fatty acyl hexosides-jasmonic acid Fatty acyl hexosides 18 C18H28O9 O=C(O)CC2CCC(=O)C2(CC=CCCOC1OC(CO)C(O)C(O)C1(O)) JFDNMLUPLXZXGV-UHFFFAOYNA-N HMDB=HMDB0040706,KNApSAcK=C00001326,FooDB=FDB001489;FDB020509,LipidMAPS=LMFA13010032,PlantCyc=CPD-11510,UNPD=UNPD117301;UNPD135312;UNPD26762 387.16501:23137 388.16836:5260 389.17172:935 59.01432:24 85.0279:16 89.02538:33 95.01374:16 101.01998:38 113.02459:25 119.03492:76 148.12001:21 161.05113:21 163.10194:65 163.11018:259 163.12431:17 179.05132:16 229.12042:27 369.15671:25 380.78696:37 387.16452:1846 163.11018; C11H15O; O=C1CCC(C)C1CC=CCC 224.0532; C7H12O8 (CO2+C6H12O6) 12:4+3O fatty acyl hexoside_967 0 0 0 0 0 13532 868 4475 0 3971 905 13880 0 10160 864 0 12422 0 23554 0 0 0 0 0 0 0 0 593 0 0 0 MT_Seed_Neg-284 MT_Seed_Neg 23554 4.37 387.1656 3.4 [M-H]- 12:4+3O fatty acyl hexoside (7-Epi-12-hydroxyjasmonic acid glucoside) Top hit was used by considering unique masses, isomer of 966 Annotated 3 Fatty acyl hexosides-jasmonic acid Fatty acyl hexosides 18 C18H28O9 O=C(O)CC2CCC(=O)C2(CC=CCCOC1OC(CO)C(O)C(O)C1(O)) JFDNMLUPLXZXGV-UHFFFAOYNA-N HMDB=HMDB0040706,KNApSAcK=C00001326,FooDB=FDB001489;FDB020509,LipidMAPS=LMFA13010032,PlantCyc=CPD-11510,UNPD=UNPD117301;UNPD135312;UNPD26762 387.16559:23554 388.16894:4741 389.1723:888 59.01358:47 83.01598:33 89.0215:28 101.02573:113 109.05954:21 113.02206:22 119.02928:24 119.0385:81 163.10968:21 178.97581:20 207.09837:129 207.11446:30 224.03763:20 342.13898:19 369.16312:20 387.16412:1653 207.09837; C12H15O3; O=C(O)CC1CCC(=O)C1(CC=CCC) 180.06575; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) 43.991; CO2; O=CO 13:4+4O fatty acyl hexoside_1060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1836 0 7683 0 309 0 0 0 0 0 0 0 0 24649 0 0 0 ZM_Leaf_Neg-398 ZM_Leaf_Neg 24649 4.39 415.1591 3.52 [M-H]- 13:4+4O fatty acyl hexoside (?7-Epi-12-hydroxyjasmonic acid glucoside + Methoxy - 2H) New structure was proposed by considering 966 Annotated 3 Fatty acyl hexosides-jasmonic acid Fatty acyl hexosides 19 C19H28O10 COC(COC1OC(CO)C(O)C(O)C1O)\C=C\CC1=C(CC(O)=O)CCC1=O HWKCWIIFDARZFZ-NSCUHMNNNA-N NA 415.15906:24649 416.16241:8449 417.16577:1277 71.01331:58 72.39046:21 83.05339:17 89.02313:40 99.00546:39 101.02183:87 101.02812:41 102.0264:23 113.02399:82 119.03532:21 123.0451:16 124.05148:23 127.69415:20 138.06612:161 139.07452:259 140.07523:49 147.08604:22 149.00807:56 151.08409:17 160.02249:30 160.08989:21 161.03979:16 161.05032:17 164.04324:21 176.08208:42 191.1055:411 192.11264:59 193.05115:35 193.05791:23 207.0918:18 209.11214:19 213.52826:16 221.11066:17 235.0992:20 237.1104:23 253.09166:16 262.95212:20 263.85843:20 415.16003:3658 415.19598:30 415.21704:27 191.1055; C12H15O2 224.05453; C7H12O8 (CO2+C6H12O6) Dihydroxy-Valerate_60 0 1357 0 0 0 0 0 0 0 2045 0 0 0 353 736 910 1015 0 0 1399 0 1186 531 0 7136 0 0 0 0 0 0 ST_LeafStem_Neg-16 ST_LeafStem_Neg 7136 3.85 133.0497 1.92 [M-H]- (R)-2,3-Dihydroxy-isovalerate Top hit was used by considering unique masses. Annotated 3 Hydroxy fatty acids Fatty acids 5 C5H10O4 O=C(O)C(O)C(O)(C)C JTEYKUFKXGDTEU-UHFFFAOYNA-N HMDB=HMDB0012141,KNApSAcK=C00019678,ChEBI=CHEBI:15684;CHEBI:15689;CHEBI:11424;CHEBI:49072,YMDB=YMDB00063;YMDB01070,FooDB=FDB028799,BMDB=BMDB12141,LipidMAPS=LMFA01050453,Saliva=HMDB0012141,ECMDB=ECMDB04059,PubChem=23615351;21933884;440279;677,UNPD=UNPD3564 133.04968:7136 134.05303:589 135.05639:107 71.00399:26 71.01208:41 115.00019:23 133.01544:18 133.04861:270 18.01525; H2O; O 43.9962; CO2; O=CO Pantothenic acid (Not validated)_312 551 471 1431 360 1037 386 1389 0 737 619 1295 697 655 0 2621 889 1583 2181 1524 1008 3227 626 630 2344 0 398 522 872 648 682 475 NT_Root_Neg-258 NT_Root_Neg 3227 3.51 218.1032 2.48 [M-H]- Pantothenic acid MS/MS confirmed Annotated 2 Secondary alcohols Fatty acids 9 C9H17NO5 O=C(O)CCNC(=O)C(O)C(C)(C)CO GHOKWGTUZJEAQD-UHFFFAOYNA-N HMDB=HMDB0000210;HMDB0062717,KNApSAcK=C00001550,ChEBI=CHEBI:16454;CHEBI:29032;CHEBI:46905;CHEBI:7916,DrugBank=DB01783,SMPDB=PW_C000136,YMDB=YMDB00203,FooDB=FDB008322;FDB011817;FDB030151,BMDB=BMDB00210,Urine=HMDB0000210;HMDB0062717,Saliva=HMDB0000210,Feces=HMDB0000210,ECMDB=ECMDB00210,CSF=HMDB0000210,Serum=HMDB0000210;HMDB0062717,PubChem=167945;6613;988,PlantCyc=PANTOTHENATE,UNPD=UNPD178642;UNPD209188;UNPD29488 218.10323:3227 219.10658:332 220.10994:53 71.05244:18 88.04025:97 146.08179:56 174.10797:16 187.11617:16 218.10519:40 88.04025; C3H6NO2; O=C(O)CCN 146.08179; C6H12NO3; O=C(N)C(O)C(C)(C)CO 72.0234; C3H4O2; O=C(O)CC Licodione base + 2Prenyl_1037 0 0 0 0 0 0 50919 0 0 0 15868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-876 GG_Root_Neg 50919 4.71 407.1851 9.15 [M-H]- Glyinflanin A also confirmed by positive Annotated 3 Diprenylated licodiones Diprenylated licodiones 25 C25H28O5 O=C(C=C(O)C=1C=CC(O)=C(C=1)CC=C(C)C)C=2C=C(C(O)=CC=2(O))CC=C(C)C FFPFIAFZJXSGDK-UHFFFAOYSA-N KNApSAcK=C00007007,LipidMAPS=LMPK12120378 407.18512:50919 408.18847:17911 409.19183:2855 104.36095:20 106.0437:113 107.04653:18 108.01979:26 109.02511:26 109.0625:21 121.0295:18 122.03663:18 126.18491:18 130.03958:48 130.0459:25 132.02037:41 133.10849:24 134.02591:20 145.02069:19 145.02945:89 146.03773:79 148.05273:19 150.02974:47 158.03085:57 158.0405:24 159.07916:21 159.69286:19 161.09526:1065 161.11003:18 162.09525:65 162.10272:53 171.34473:18 174.03239:21 175.08116:18 177.09093:388 178.09102:20 185.09808:501 186.02231:19 186.10164:62 190.02777:20 196.47099:18 200.07938:19 201.05333:18 201.06264:19 201.09019:814 202.09091:73 203.06921:121 203.08041:23 219.10498:233 219.11719:55 220.097:18 221.0999:20 229.08618:681 229.10765:18 230.09004:18 235.55614:22 242.00926:21 244.90852:31 245.04498:18 245.08101:3514 245.11363:23 246.07971:239 246.09286:200 247.07773:27 247.09808:39 248.08838:19 251.0587:20 262.45557:20 288.89966:18 405.15851:27 406.17783:18 406.51318:20 407.18448:1686 245.081; C14H13O4; O=C(C=CO)C=1C=C(C(O)=CC=1(O))CC=C(C)C 201.0902; C13H13O2; OC(=C)C=1C=CC(O)=C(C=1)CC=C(C)C 177.09082; C11H13O2; OC1=CC=C(C(O)=C1)CC=C(C)C 161.09653; C11H13O; OC=1C=CC=CC=1CC=C(C)C 162.1044; C11H14O; CC(C)=CCC1=C(O)C=CC=C1 Licodione base + 2Prenyl_1036 0 0 0 0 0 0 0 0 0 0 4898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-914 GU_Root_Neg 4898 3.69 407.1849 9.51 [M-H]- Glyinflanin A-isomer B also confirmed by positive Annotated 3 Diprenylated licodiones Diprenylated licodiones 25 C25H28O5 O=C(C=C(O)C=1C=CC(O)=C(C=1)CC=C(C)C)C=2C=C(C(O)=CC=2(O))CC=C(C)C FFPFIAFZJXSGDK-UHFFFAOYSA-N KNApSAcK=C00007007,LipidMAPS=LMPK12120378 407.18488:4898 408.18823:1506 409.19159:246 130.07039:18 161.09831:66 164.05655:23 177.09081:20 177.09671:20 185.09357:25 187.10248:27 201.08795:40 202.089:23 202.09872:24 219.09969:19 229.08574:23 245.08554:356 246.09215:18 313.12759:20 313.14209:20 407.16815:39 407.19092:109 245.0855; C14H13O4; O=C(C=CO)C=1C=C(C(O)=CC=1(O))CC=C(C)C 201.088; C13H13O2; OC(=C)C=1C=CC(O)=C(C=1)CC=C(C)C 177.09082; C11H13O2; OC1=CC=C(C(O)=C1)CC=C(C)C 161.0983; C11H13O; OC=1C=CC=CC=1CC=C(C)C Licodione base + 2Prenyl_1038 0 0 0 0 0 0 34986 0 0 0 8995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-878 GG_Root_Neg 34986 4.54 407.1853 10.36 [M-H]- Glyinflanin A-isomer A also confirmed by positive Annotated 3 Diprenylated licodiones Diprenylated licodiones 25 C25H28O5 O=C(C=C(O)C=1C=CC(O)=C(C=1)CC=C(C)C)C=2C=C(C(O)=CC=2(O))CC=C(C)C FFPFIAFZJXSGDK-UHFFFAOYSA-N KNApSAcK=C00007007,LipidMAPS=LMPK12120378 407.18527:34986 408.18862:12849 409.19198:1544 106.03741:24 106.04435:69 108.02735:23 113.5811:27 130.04335:39 131.04384:20 132.02444:25 132.03577:18 137.43329:22 145.03729:21 146.03697:24 150.03427:20 158.0359:18 161.09627:813 162.09459:36 162.10117:27 163.04143:20 164.04005:18 164.04852:20 175.06261:28 176.092:21 177.09082:347 178.43002:22 185.09494:485 185.11258:19 186.09145:39 186.10045:22 190.02818:18 201.09093:628 202.08359:19 202.09937:24 203.06886:21 203.08479:20 203.09229:19 204.07401:37 219.09944:82 219.10934:42 221.11058:20 223.90158:20 229.08643:398 230.08606:38 245.08136:2381 246.07826:127 246.08897:174 247.07999:38 407.1369:20 407.18719:1511 407.21515:20 245.08136; C14H13O4; O=C(C=CO)C=1C=C(C(O)=CC=1(O))CC=C(C)C 201.09093; C13H13O2; OC(=C)C=1C=CC(O)=C(C=1)CC=C(C)C 177.0909; C11H13O2; OC1=CC=C(C(O)=C1)CC=C(C)C 161.09627; C11H13O; OC=1C=CC=CC=1CC=C(C)C 162.1044; C11H14O; CC(C)=CCC1=C(O)C=CC=C1 Coumarin base + 1O, 1MeO_233 0 0 0 0 1241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-139 AT_Root_Neg 1241 3.09 191.0341 3.7 [M-H]- Scopoletin MS/MS confirmed Annotated 2 Coumarin and derivatives Coumarin and derivatives 10 C10H8O4 O=C1OC2=CC(O)=C(OC)C=C2(C=C1) RODXRVNMMDRFIK-UHFFFAOYSA-N HMDB=HMDB0034344,KNApSAcK=C00002499,ChEBI=CHEBI:17488,FooDB=FDB012705,NANPDB=NANPDB_1332;NANPDB_1813;NANPDB_1944;NANPDB_2138;NANPDB_2517;NANPDB_3000;NANPDB_4216;NANPDB_4352;NANPDB_4524;NANPDB_5210;NANPDB_6577;NANPDB_6583;NANPDB_6602;NANPDB_6614;NANPDB_6618;NANPDB_6633;NANPDB_6640;NANPDB_6672;NANPDB_6678;NANPDB_6684;NANPDB_6695;NANPDB_6701;NANPDB_6708;NANPDB_6733;NANPDB_6740;NANPDB_6745;NANPDB_6752;NANPDB_6756,STOFF=STOFF_8507,PubChem=5280460,PlantCyc=SCOPOLETIN,UNPD=UNPD123796 191.0341:1241 192.03745:260 193.04081:39 176.00543:64 176.01607:26 177.01794:22 191.03505:39 191.03505; C10H7O4; O=C1OC2=CC(O)=C(OC)C=C2(C=C1) 176.00543; C10H8O3; O=C1OC2=CC=C(OC)C=C2(C=C1) 15.0296; CH3; C 6-Methoxy-7-hydroxycoumarin_231 0 0 0 0 3666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1059 9228 0 0 0 0 0 0 0 0 0 0 6-Methoxy-7-hydroxycoumarin NT_Root_Neg 9228 3.97 191.03498 4.23 [M-H]- 6-Methoxy-7-hydroxycoumarin Standard confirmed Validated 1 Coumarin and derivatives Coumarin and derivatives 10 C10H8O4 O=C1OC2=CC(O)=C(OC)C=C2(C=C1) RODXRVNMMDRFIK-UHFFFAOYSA-N HMDB=HMDB0034344,KNApSAcK=C00002499,ChEBI=CHEBI:17488,FooDB=FDB012705,NANPDB=NANPDB_1332;NANPDB_1813;NANPDB_1944;NANPDB_2138;NANPDB_2517;NANPDB_3000;NANPDB_4216;NANPDB_4352;NANPDB_4524;NANPDB_5210;NANPDB_6577;NANPDB_6583;NANPDB_6602;NANPDB_6614;NANPDB_6618;NANPDB_6633;NANPDB_6640;NANPDB_6672;NANPDB_6678;NANPDB_6684;NANPDB_6695;NANPDB_6701;NANPDB_6708;NANPDB_6733;NANPDB_6740;NANPDB_6745;NANPDB_6752;NANPDB_6756,STOFF=STOFF_8507,PubChem=5280460,PlantCyc=SCOPOLETIN,UNPD=UNPD123796 92.02671:26 104.02529:724 104.89149:20 105.02654:34 120.01495:61 120.02242:156 121.02203:18 148.01404:1076 149.02196:89 150.01651:36 155.69092:19 159.83826:21 163.00252:20 176.00975:4556 176.03069:21 177.01242:321 178.00708:47 178.02092:51 186.78076:18 190.65826:29 191.03102:1128 191.03102; C10H7O4; O=C1OC2=CC(O)=C(OC)C=C2(C=C1) 176.00975; C9H4O4; O=C1OC2=CC(O)=C(O)C=C2(C=C1) 148.01404; C8H4O3; OC=1C=C(O)C(=CC=1(OC))C 15.02127; CH3; C 27.99571; CO; C=O 6,7-Dihydroxycoumarin-6-glucoside_774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1595 0 0 355 0 0 0 6,7-Dihydroxycoumarin-6-glucoside ST_LeafStem_Neg 1595 3.2 339.07216 2.87 [M-H]- 6,7-Dihydroxycoumarin-6-glucoside Standard confirmed Validated 1 Coumarin and derivatives Coumarin and derivatives 15 C15H16O9 O=C2OC3=CC(O)=C(OC1OC(CO)C(O)C(O)C1(O))C=C3(C=C2) XHCADAYNFIFUHF-UHFFFAOYNA-N HMDB=HMDB0030820,KNApSAcK=C00002472,ChEBI=CHEBI:4853;CHEBI:91998,FooDB=FDB002776,STOFF=STOFF_3777,PubChem=5281417,PlantCyc=CPD-14461,UNPD=UNPD119528;UNPD192449;UNPD44084;UNPD68186 49.9537:22 76.36678:19 77.56171:26 81.03317:18 88.28438:38 89.03549:24 89.04084:85 93.02809:52 93.03448:43 96.4509:19 97.52282:25 100.23411:45 104.02821:26 105.02263:29 105.03414:243 106.03404:70 107.01339:24 133.02805:1002 133.04431:23 133.25893:25 134.03316:130 134.09668:18 142.25333:18 148.00835:71 148.01682:129 149.02092:76 163.03865:18 176.01051:250 176.03917:35 177.0179:15637 178.02087:1645 179.02524:307 180.14748:19 196.47742:21 196.70938:18 219.03386:23 339.07086:2639 177.0179; C9H5O4; O=C1OC2=CC(O)=C(O)C=C2(C=C1) 162.0575; C6H10O5; OCC1OCC(O)C(O)C1(O) Coumarin base + 1O, 1MeO, O-Hex_1003 0 0 0 0 4004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 796 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-454 AT_Root_Neg 4004 3.6 399.093 3.12 [M+FA-H]- Scopolin Sugar loss and unique m/z Annotated 3 Coumarin and derivatives Coumarin and derivatives 16 C16H18O9 O=C2OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=CC=3(C=C2) SGTCGCCQZOUMJJ-UHFFFAOYNA-N KNApSAcK=C00002500,ChEBI=CHEBI:16065,FooDB=FDB012168,PubChem=439514;346340,PlantCyc=SCOPOLIN,UNPD=UNPD168631;UNPD4519;UNPD45343;UNPD66407;UNPD90579 399.09296:4004 400.09631:1957 401.09967:543 176.00775:174 176.01392:95 177.01082:39 177.01939:19 191.03526:1306 192.03589:216 192.04463:166 193.04109:62 207.04729:24 399.08221:20 191.0353; C10H7O4; O=C1OC=2C=C(O)C(OC)=CC=2(C=C1) 162.0575; C6H10O5; OCC1OCC(O)C(O)C1(O) Coumestan base + 2O, O-Hex_1104 0 0 0 0 0 0 317 0 5170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-648 GM_Root_Neg 5170 3.71 429.0825 4.37 [M-H]- Coumestrin Annotation was performed in positive Annotated 3 Coumestans O-glycosides Coumarin and derivatives 21 C21H18O10 O=C4OC=2C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=5OC=3C=C(O)C=CC=3C4=5 JSKGNHCHUPJTOQ-UHFFFAOYNA-N HMDB=HMDB0033587,KNApSAcK=C00010191,FooDB=FDB011664,LipidMAPS=LMPK12090005,UNPD=UNPD79134 429.08249:5170 430.08584:1046 431.0892:306 194.0399:25 211.33952:20 266.02136:555 267.02515:43 281.9404:20 429.07306:58 429.08774:97 266.0214; C15H6O5 163 Hex loss Coumarin + 1O + 1MeO, O-Hex-Hex_1437 0 0 0 0 0 0 0 0 0 0 0 0 1126 1668 0 0 0 0 0 0 0 1526 0 0 561 0 0 0 0 0 0 LE_Ripe_Neg-717 LE_Ripe_Neg 1668 3.22 515.1432 2.84 [M-H]- Scopoletin 7-O-beta-D-sophoroside Top hit was used by considering unique masses. Annotated 3 Coumarin and derivatives Coumarin and derivatives 22 C22H28O14 COC1=CC2=C(OC(=O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O QJGJAMWLRCWSIH-UHFFFAOYSA-N NANPDB=NANPDB_60,UNPD=UNPD24205;UNPD85709 515.14325:1668 516.1466:294 517.14996:53 191.04893:16 191.05919:62 323.07553:37 336.07962:17 353.1012:38 455.11353:33 515.12671:137 515.15601:52 191.03498; C10H7O4; COC1=CC2=C(OC(=O)C=C2)C=C1O 162.05_C6H10O5 (Hex) 162.05_C6H10O5 (Hex) Coumarin base + 1O, 1MeO, O-(C26H31O12)_1952 0 0 0 0 7991 362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-837 AT_Root_Neg 7991 3.9 725.2065 4.62 [M-H]- Coumarin+C26H32O12 New metabolite is suggested. Annotated 3 Coumarin and derivatives Coumarin and derivatives 36 C36H38O16 COC1=C(OC2C(O)C(O)C(C)OC2OC2CC(OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)OC(O)C2O)C=C2OC(=O)C=CC2=C1 UAMRWBMUOAVLAI-UHFFFAOYNA-N NA 725.20648:7991 726.20983:8591 727.21319:3260 136.6593:18 143.02579:21 150.03947:28 165.06335:19 175.03494:20 176.00941:147 176.01711:117 177.01921:109 191.03423:2162 191.07387:18 192.0383:366 193.04871:80 194.05211:23 195.05424:23 217.04933:20 235.0616:18 236.06969:49 237.05687:18 253.09877:26 295.06836:18 295.08469:33 337.08563:58 337.10132:39 338.08859:21 339.10031:20 341.1207:18 383.49026:20 389.12192:40 404.91348:18 419.26895:21 432.1293:39 432.15576:23 446.76498:18 485.15234:22 487.14407:22 519.85211:18 530.12787:18 533.16046:539 533.17896:105 534.15222:133 534.17133:187 535.17273:114 650.01868:21 724.95087:24 725.19568:92 725.22479:159 191.0342; C10H7O4; O=C1OC2=CC(O)=C(OC)C=C2(C=C1) 192.03522; C10H8O4 342.12623; C12H22O11; OCC2OC(O)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O) Coumarin + 1O_122 0 0 0 0 0 0 8351 0 0 0 3893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-107 GG_Root_Neg 8351 3.92 161.0226 3.64 [M-H]- Umbelliferone Structure was assigned by unique NL Annotated 3 Coumarin and derivatives Coumarin and derivatives 9 C9H6O3 O=C1OC=2C=C(O)C=CC=2(C=C1) ORHBXUUXSCNDEV-UHFFFAOYSA-N HMDB=HMDB0029865,KNApSAcK=C00002503,ChEBI=CHEBI:27510,FooDB=FDB001094;FDB012649,NANPDB=NANPDB_3587;NANPDB_4186;NANPDB_4468;NANPDB_4483,STOFF=STOFF_1054,Urine=HMDB0029865,Serum=HMDB0029865,PubChem=5281426,PlantCyc=CPD-8186,UNPD=UNPD16064 161.02263:8351 162.02598:774 163.02934:111 77.03977:18 86.35652:21 133.03102:65 160.89044:23 161.02332:738 133.031; C8H5O2; OC1=CC(O)=C(C=C)C=C1 27.9916; CO; C=O 6,7-Dihydroxycoumarin_190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025 0 0 0 0 0 0 6,7-Dihydroxycoumarin ST_LeafStem_Neg 1025 3.01 177.01933 2.87 [M-H]- 6,7-Dihydroxycoumarin Standard confirmed Validated 1 Coumarin and derivatives Coumarin and derivatives 9 C9H6O4 O=C1OC=2C=C(O)C(O)=CC=2(C=C1) ILEDWLMCKZNDJK-UHFFFAOYSA-N HMDB=HMDB0030819,KNApSAcK=C00002471,ChEBI=CHEBI:490095,FooDB=FDB002775,NANPDB=NANPDB_2139;NANPDB_3588;NANPDB_5678;NANPDB_6552;NANPDB_6557;NANPDB_6566;NANPDB_6571;NANPDB_6578;NANPDB_6584;NANPDB_6590;NANPDB_6595;NANPDB_6608;NANPDB_6615;NANPDB_6619;NANPDB_6626;NANPDB_6634;NANPDB_6646;NANPDB_6658;NANPDB_6666;NANPDB_6673;NANPDB_6685;NANPDB_6690;NANPDB_6696;NANPDB_6702;NANPDB_6734;NANPDB_6741;NANPDB_6746;NANPDB_6753;NANPDB_6757,STOFF=STOFF_8520,PubChem=5281416,PlantCyc=CPD-8097,UNPD=UNPD155340 89.03429:22 89.04073:41 105.03136:78 105.0367:25 118.94234:30 121.02502:45 133.02599:266 133.03735:18 134.02884:28 134.04065:18 149.02177:18 177.01656:1584 177.01656; C9H5O4; O=C1OC=2C=C(O)C(O)=CC=2(C=C1) 133.02599; C8H5O2; OC1=CC=C(C=C)C=C1(O) 55.99154; C2O2; O=C(O)C 43.99057; CO2; O=CO 27.99479; CO; C=O 7,8-Dihydroxycoumarin_189 0 0 0 0 0 0 0 0 0 0 0 0 479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7,8-Dihydroxycoumarin LE_LeafStem_Neg 479 2.68 177.01933 3.64 [M-H]- 7,8-Dihydroxycoumarin Standard confirmed Validated 1 Coumarin and derivatives Coumarin and derivatives 9 C9H6O4 O=C1OC=2C(O)=C(O)C=CC=2(C=C1) ATEFPOUAMCWAQS-UHFFFAOYSA-N HMDB=HMDB0130547,KNApSAcK=C00002462,ChEBI=CHEBI:17313,FooDB=FDB002652,STOFF=STOFF_2280,PubChem=5280569,PlantCyc=CPD-14427,UNPD=UNPD178828 65.03535:27 77.03479:20 77.04063:96 79.06448:21 92.02426:25 93.03179:48 103.01611:36 105.03233:471 106.03259:18 106.03767:33 111.00735:25 118.64996:32 120.73219:39 120.98405:20 121.02874:583 122.02875:18 132.02036:149 133.02852:350 134.03024:37 146.09666:21 149.02571:272 151.02954:20 158.8226:23 159.00838:28 160.01834:31 176.00461:63 177.01791:3198 177.0179; C9H5O4; O=C1OC=2C(O)=C(O)C=CC=2(C=C1) 121.02874; C7H5O2; OC=1C=CC(=CC=1(O))C 27.9922; CO; C=O 43.98939; CO2; O=CO Coumestan base + 2O_451 0 0 0 0 0 0 3768 0 0 0 1197 0 0 0 0 0 0 1005 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-326 GG_Root_Neg 3768 3.58 267.029 5.97 [M-H]- Coumesterol Annotated in positive Annotated 2 Coumestans O-glycosides Coumarin and derivatives 15 C15H8O5 O=C3OC=1C=C(O)C=CC=1C=4OC=2C=C(O)C=CC=2C3=4 ZZIALNLLNHEQPJ-UHFFFAOYSA-N HMDB=HMDB0002326,KNApSAcK=C00002514,ChEBI=CHEBI:3908,FooDB=FDB011663,STOFF=STOFF_10057,LipidMAPS=LMPK12090018,Urine=HMDB0002326,Serum=HMDB0002326,PubChem=5281707,PlantCyc=CPD-11779,UNPD=UNPD86256 267.02899:3768 268.03234:445 269.0357:374 92.02737:18 105.02989:18 133.03113:22 166.03922:22 211.03099:18 237.05533:20 239.02977:18 266.01807:100 267.01819:72 267.03027:190 267.029; C15H7O5 Coumaroyl Hexoside (isomer of 691, 692)_690 0 0 0 0 0 433 0 0 0 3755 0 0 0 0 0 0 480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-611 GU_LeafStem_Neg 3755 3.57 325.0917 2.71 [M-H]- 1-O-p-Coumaroyl-beta-D-glucose-isomer A Top hit was used by considering unique masses. Annotated 3 Coumaric acid and derivatives Coumaric acid and derivatives 15 C15H18O8 O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=CC=C(O)C=C2 DSNCQKUYZOSARM-UHFFFAOYNA-N HMDB=HMDB0036936,KNApSAcK=C00032376,ChEBI=CHEBI:71498,FooDB=FDB001845;FDB015905,PubChem=14158117,PlantCyc=CPD-8674,UNPD=UNPD121336;UNPD13463;UNPD173518;UNPD177482;UNPD215979;UNPD224715 325.09171:3755 326.09506:634 327.09842:40 119.04837:317 120.04455:29 135.59625:20 163.03874:1046 164.04134:162 165.04291:20 325.07211:20 163.0387; C9H7O3; Coumaroyl Hexoside (isomer of 690, 692)_691 2109 0 0 0 0 1507 0 816 0 2031 0 1414 737 1557 1663 4205 755 0 0 601 0 0 0 0 0 0 0 0 2973 0 0 MT_LeafStem_Neg-376 MT_LeafStem_Neg 4205 3.62 325.0905 3.15 [M-H]- 1-O-p-Coumaroyl-beta-D-glucose-isomer B Top hit was used. Annotated 3 Coumaric acid and derivatives Coumaric acid and derivatives 15 C15H18O8 O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC2=CC=C(O)C=C2 DSNCQKUYZOSARM-UHFFFAOYNA-N HMDB=HMDB0036936,KNApSAcK=C00032376,ChEBI=CHEBI:71498,FooDB=FDB001845;FDB015905,PubChem=14158117,PlantCyc=CPD-8674,UNPD=UNPD121336;UNPD13463;UNPD173518;UNPD177482;UNPD215979;UNPD224715 325.09052:4205 326.09387:1062 327.09723:225 119.04786:237 119.85725:19 120.04996:20 125.02576:56 133.06206:20 145.02136:58 145.03302:68 163.03838:575 205.04483:23 205.05177:32 325.08847:18 325.10162:42 163.0384; C9H7O3; 162.05; C6H10O5 Coumaroyl Hexoside (isomer of 690, 691)_692 2518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_LeafStem_Neg-377 MT_LeafStem_Neg 3721 3.57 325.093 3.31 [M-H]- trans-p-Coumaric acid 4-glucoside Top hit was u:sed by considering unique masses. Annotated 3 Coumaric acid and derivatives Coumaric acid and derivatives 15 C15H18O8 O=C(O)C=CC2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2 LJFYQZQUAULRDF-UHFFFAOYNA-N HMDB=HMDB0039509,KNApSAcK=C00031477,ChEBI=CHEBI:16099;CHEBI:17335;CHEBI:47892;CHEBI:47893;CHEBI:79066;CHEBI:83032,FooDB=FDB019119;FDB021350;FDB021351,PlantCyc=CPD-457,UNPD=UNPD187755;UNPD189062;UNPD48421;UNPD71082;UNPD228423 325.09305:3721 326.0964:611 327.09976:60 117.02815:24 117.04037:110 119.05016:20 130.04027:18 145.02907:418 145.04443:18 205.04483:23 267.0704:23 325.09555:103 145.02907; C9H5O2; OC(=O)C=CC1=CC=CC=C1 180.06648; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) Dihydrocoumaroyl Hexoside_705 0 0 0 795 0 0 0 0 0 678 414 0 0 1652 328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-345 LE_Ripe_Neg 1652 3.22 327.106 2.99 [M-H]- Dihydromelilotoside Top hit was used by considering unique masses. Annotated 3 Coumaric acid and derivatives-dihydro type Coumaric acid and derivatives 15 C15H20O8 O=C(O)CCC2=CC=CC=C2(OC1OC(CO)C(O)C(O)C1(O)) FXEOLMWSBWXMSF-UHFFFAOYNA-N HMDB=HMDB0038334,FooDB=FDB017669,UNPD=UNPD63410;UNPD210138 327.10602:1652 328.10937:172 329.11273:38 121.0631:18 161.03937:34 165.04292:23 165.05406:199 166.06813:32 165.04; C9H9O3; Dicoumaloyl 162.05_C6H10O5 (Hex) Coumaroyl quinic acid (isomer of 759, 760)_758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3314 1154 0 0 ZM_Root_Neg-267 ZM_Leaf_Neg 3314 3.52 337.0911 3.08 [M-H]- 3-O-p-Coumaroylquinic acid MS/MS confirmed Annotated 2 Coumaric acid and derivatives Coumaric acid and derivatives 16 C16H18O8 O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC2=CC=C(O)C=C2 BMRSEYFENKXDIS-UHFFFAOYNA-N HMDB=HMDB0029681,KNApSAcK=C00029511,ChEBI=CHEBI:15937;CHEBI:57575;CHEBI:75499;CHEBI:75500,FooDB=FDB000236;FDB000240;FDB000866;FDB004557,NANPDB=NANPDB_4813;NANPDB_4814;NANPDB_5282,PubChem=40466964;6441280,PlantCyc=4-COUMAROYLQUINATE,UNPD=UNPD101888;UNPD124451;UNPD132975;UNPD13533;UNPD148739;UNPD149488;UNPD199316;UNPD199456;UNPD199457;UNPD207552;UNPD22006;UNPD38744;UNPD42448;UNPD80026;UNPD209819;UNPD214036;UNPD222003;UNPD224132;UNPD226239;UNPD228796 337.09106:1154 338.09441:210 339.09777:46 119.05323:17 155.03944:16 163.04237:150 163.04237; C9H7O3; O=C(O)C=CC1=CC=C(O)C=C1 119.05323; C8H7O; OC1=CC=C(C=C)C=C1 176.0684; C7H12O5; OC1CCC(O)(CC1O)C(O)=O Dicoumaroyl Spermidine_1159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16144 0 ZM_Seed_Neg-130 ZM_Seed_Neg 16144 4.21 436.2234 3.82 [M-H]- N1,N10-Dicoumaroylspermidine Top hit was used by considering the unique masses, identified by positive Annotated 3 Coumaric acid and derivatives Coumaric acid and derivatives 25 C25H31N3O4 O=C(C=CC1=CC=C(O)C=C1)NCCCNCCCCNC(=O)C=CC2=CC=C(O)C=C2 QYBCBMVQSCJMSA-UHFFFAOYSA-N HMDB=HMDB0033469,ChEBI=CHEBI:85007;CHEBI:85530,FooDB=FDB011511,UNPD=UNPD147584;UNPD213810 436.22339:16144 437.22674:4695 438.2301:638 119.04947:413 120.05931:16 145.02177:58 145.03204:99 146.03331:16 203.09227:16 231.15091:18 248.17505:16 273.17227:54 290.172:36 290.19003:201 291.17853:16 291.19244:55 316.16397:388 316.1824:86 317.16641:17 317.17914:48 436.2225:1052 436.31741:25 145.02907; C9H5O2; OC(=O)C=CC1=CC=CC=C1 119.0495; C8H7O 120.0585; C8H8O; 146.0325; C9H6O2 Tricoumaroyl spermidine_1607 0 0 0 0 0 0 0 0 0 0 0 0 2757 345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-922 LE_LeafStem_Neg 2757 3.44 582.2578 5.62 [M-H]- tricoumaroyl spermidine Annotation was performed in positive Annotated 3 Coumaric acid and derivatives Coumaric acid and derivatives 34 C34H37N3O6 O=C(C=CC1=CC=C(O)C=C1)NCCCN(C(=O)C=CC2=CC=C(O)C=C2)CCCCNC(=O)C=CC3=CC=C(O)C=C3 PFDVWJCSCYDRMZ-UHFFFAOYSA-N ChEBI=CHEBI:61514,FooDB=FDB031227,PubChem=14777879,PlantCyc=CPD-12212,UNPD=UNPD113161;UNPD176274 582.25781:2757 583.26116:953 584.26452:267 120.04958:17 197.66954:22 316.16617:33 342.13507:99 447.75766:29 462.17419:21 462.2037:116 463.19086:16 463.21997:34 499.15836:17 581.24457:17 582.26636:247 120.0627; C8H8O; Coumaric acid (isomer of 131)_127 0 0 0 0 791 0 0 2216 0 0 0 0 0 0 6369 6106 352 3515 444 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-106 MT_Flower_Neg 6369 3.8 163.0399 3.97 [M-H]- 4-Hydroxycinnamic acid MS/MS confirmed, same as 129 Annotated 2 Coumaric acid and derivatives Coumaric acid and derivatives 9 C9H8O3 O=C(O)C=CC1=CC=C(O)C=C1 NGSWKAQJJWESNS-UHFFFAOYSA-N HMDB=HMDB0002035;HMDB0030677;HMDB0128076,KNApSAcK=C00000152;C00000580;C00026316;C00038791,ChEBI=CHEBI:17450;CHEBI:32373;CHEBI:32374;CHEBI:36090;CHEBI:12876;CHEBI:58152,DrugBank=DB04066,YMDB=YMDB00498,FooDB=FDB002592;FDB002593;FDB002594;FDB004146;FDB030490,NANPDB=NANPDB_1223;NANPDB_2208;NANPDB_2217;NANPDB_3176;NANPDB_3304;NANPDB_3447;NANPDB_3450;NANPDB_3535;NANPDB_4504;NANPDB_4508,STOFF=STOFF_10118,BMDB=BMDB02035,Urine=HMDB0002035;HMDB0030677,Feces=HMDB0002035,ECMDB=ECMDB02035,Serum=HMDB0002035,PubChem=54708745;637542,PlantCyc=COUMARATE,UNPD=UNPD19621;UNPD96408;UNPD212098 163.03989:6369 164.04324:795 165.0466:52 94.03546:20 119.05055:477 120.05349:43 163.03316:27 163.0417:59 163.0384; C9H7O3; 119.05055; C8H7O; OC=1C=CC(C=C)=CC=1 43.99115; CO2; O=CO 4-Hydroxycinnamic acid_129 2969 0 0 0 0 0 1064 2378 0 1703 0 0 0 356 0 0 0 0 0 414 0 0 440 14546 719 459 0 0 1661 628 388 trans-4-Coumaric acid OS_Root_Neg 14546 4.16 163.04007 4.01 [M-H]- 4-Hydroxycinnamic acid Standard confirmed Validated 1 Coumaric acid and derivatives Coumaric acid and derivatives 9 C9H8O3 O=C(O)C=CC1=CC=C(O)C=C1 NGSWKAQJJWESNS-UHFFFAOYSA-N HMDB=HMDB0002035;HMDB0030677;HMDB0128076,KNApSAcK=C00000152;C00000580;C00026316;C00038791,ChEBI=CHEBI:17450;CHEBI:32373;CHEBI:32374;CHEBI:36090;CHEBI:12876;CHEBI:58152,DrugBank=DB04066,YMDB=YMDB00498,FooDB=FDB002592;FDB002593;FDB002594;FDB004146;FDB030490,NANPDB=NANPDB_1223;NANPDB_2208;NANPDB_2217;NANPDB_3176;NANPDB_3304;NANPDB_3447;NANPDB_3450;NANPDB_3535;NANPDB_4504;NANPDB_4508,STOFF=STOFF_10118,BMDB=BMDB02035,Urine=HMDB0002035;HMDB0030677,Feces=HMDB0002035,ECMDB=ECMDB02035,Serum=HMDB0002035,PubChem=54708745;637542,PlantCyc=COUMARATE,UNPD=UNPD19621;UNPD96408;UNPD212098 72.79508:39 92.06734:20 93.0314:155 94.03488:18 104.02204:42 105.27356:18 116.9653:47 117.03368:134 118.03349:51 119.04873:15933 119.57317:18 119.60874:26 120.01321:19 120.05202:1483 120.20396:20 121.05508:154 124.44787:18 140.28574:19 145.03625:27 146.5378:33 163.03899:2492 163.03799; C9H7O3; O=C(O)C=CC1=CC=CC(O)=C1 119.04873; C8H7O; OC=1C=CC(C=C)=CC=1 43.988; CO2; O=CO Coumaric acid (isomer of 127)_131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_LeafStem_Neg-63 MT_LeafStem_Neg 1132 3.05 163.0399 4.2 [M-H]- 4-Hydroxycinnamic acid Top hit was used by considering unique masses. Annotated 3 Coumaric acid and derivatives Coumaric acid and derivatives 9 C9H8O3 O=C(O)C=CC1=CC=C(O)C=C1 NGSWKAQJJWESNS-UHFFFAOYSA-N HMDB=HMDB0002035;HMDB0030677;HMDB0128076,KNApSAcK=C00000152;C00000580;C00026316;C00038791,ChEBI=CHEBI:17450;CHEBI:32373;CHEBI:32374;CHEBI:36090;CHEBI:12876;CHEBI:58152,DrugBank=DB04066,YMDB=YMDB00498,FooDB=FDB002592;FDB002593;FDB002594;FDB004146;FDB030490,NANPDB=NANPDB_1223;NANPDB_2208;NANPDB_2217;NANPDB_3176;NANPDB_3304;NANPDB_3447;NANPDB_3450;NANPDB_3535;NANPDB_4504;NANPDB_4508,STOFF=STOFF_10118,BMDB=BMDB02035,Urine=HMDB0002035;HMDB0030677,Feces=HMDB0002035,ECMDB=ECMDB02035,Serum=HMDB0002035,PubChem=54708745;637542,PlantCyc=COUMARATE,UNPD=UNPD19621;UNPD96408;UNPD212098 163.03987:1132 164.04322:161 165.04658:19 118.93871:18 119.04925:150 121.05368:18 43.99; CO2 3-Hydroxycinnamic acid_132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608 0 0 0 0 0 0 0 0 0 0 0 3-Hydroxycinnamic acid NT_LeafStem_Neg 608 2.78 163.04007 4.41 [M-H]- 3-Hydroxycinnamic acid Standard confirmed Validated 1 Coumaric acid and derivatives Coumaric acid and derivatives 9 C9H8O3 OC(=O)C=CC1=CC=CC(O)=C1 KKSDGJDHHZEWEP-UHFFFAOYSA-N HMDB=HMDB0001713;HMDB0062774;HMDB0125104,ChEBI=CHEBI:32357;CHEBI:47925;CHEBI:47926;CHEBI:47927;CHEBI:47928,FooDB=FDB002590;FDB002591,BMDB=BMDB01713,Urine=HMDB0001713,Feces=HMDB0001713,Serum=HMDB0001713,PubChem=54694258;637541,PlantCyc=CPD-10797,UNPD=UNPD78050;UNPD219867 91.05625:43 93.03598:57 93.04237:20 94.03763:31 119.04824:4931 120.05285:562 121.05546:18 122.04922:18 163.03799:1723 163.0798:21 163.03799; C9H7O3; O=C(O)C=CC1=CC=CC(O)=C1 119.04824; C8H7O; OC=1C=CC=C(C=C)C=1 43.9898; CO2; O=CO 2',4,4'-Trihydroxychalcone_423 0 0 0 0 0 0 12749 0 413 0 2827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 isoliquiritigenin GG_Root_Neg 12749 4.11 255.06628 6.43 [M-H]- 2',4,4'-Trihydroxychalcone Standard confirmed Validated 1 Chalcones Chalcones 15 C15H12O4 O=C(C=CC1=CC=C(O)C=C1)C=2C=CC(O)=CC=2(O) DXDRHHKMWQZJHT-UHFFFAOYSA-N HMDB=HMDB0037316,KNApSAcK=C00006925;C00035173,ChEBI=CHEBI:310312;CHEBI:77948;CHEBI:94010,DrugBank=DB03285,FooDB=FDB016335;FDB016337,NANPDB=NANPDB_175;NANPDB_224;NANPDB_259;NANPDB_260;NANPDB_1720,STOFF=STOFF_8457,LipidMAPS=LMPK12120096,PubChem=638278,PlantCyc=CPD-3041,UNPD=UNPD102722;UNPD220284 78.83978:21 91.01737:1242 91.02853:21 91.05444:28 92.02006:49 92.02533:84 93.01836:20 93.02629:20 93.03342:87 117.02684:37 118.99506:20 119.04916:9968 120.02394:21 120.05305:1187 120.87823:19 121.03027:20 121.21729:24 135.00735:7943 136.01147:391 136.10234:18 137.00481:23 137.01265:110 137.24878:24 143.04941:21 145.02754:78 146.03221:24 148.00832:54 148.01717:23 149.02422:134 150.02817:47 153.01961:23 155.57971:22 159.74455:25 169.05835:21 169.06889:60 184.52988:20 185.05946:27 188.86565:27 211.07285:29 213.04164:22 213.05714:66 214.05798:28 227.06252:24 231.54448:18 237.05576:50 250.29622:20 254.05876:39 254.07161:23 254.97661:27 255.06584:5865 135.00735; C7H3O3; O=CC=1C=CC(O)=CC=1(O) 119.04916; C8H7O; OC1=CC=C(C=C)C=C1 91.01737; C6H3O; OC1=CC=CC=C1 120.05849; C8H8O; OC1=CC=C(C=C1)CC Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (Not validated)_768 0 0 0 0 0 0 0 0 0 0 55041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-639 GU_Root_Neg 55041 4.74 337.1443 8.11 [M-H]- Licochalcone A Top hit was used by considering unique masses and taxonomy Annotated 3 Licochalcones Chalcones 21 C21H22O4 O=C(C=CC=1C=C(C(O)=CC=1(OC))C(C=C)(C)C)C2=CC=C(O)C=C2 KAZSKMJFUPEHHW-UHFFFAOYSA-N HMDB=HMDB0029514,KNApSAcK=C00007057,ChEBI=CHEBI:125689,FooDB=FDB000649,LipidMAPS=LMPK12120424,UNPD=UNPD149411;UNPD215701 337.14429:55041 338.14764:17109 339.151:1639 92.02365:40 92.02778:47 93.03206:169 120.01974:227 120.04846:18 121.02582:18 128.06508:34 136.04871:20 136.32234:24 143.07942:18 145.02655:18 148.04913:33 151.03928:24 156.05858:20 158.03194:24 159.08398:23 160.05423:18 161.06023:109 162.06134:38 162.07088:26 163.06725:20 171.04747:20 172.05414:36 179.05373:19 185.05728:109 187.03644:162 187.07689:174 188.08727:21 200.07588:25 201.09096:197 202.0976:38 206.14458:20 209.05984:18 213.05431:37 214.06668:18 217.12427:62 229.08772:195 230.08447:42 230.10402:28 243.10307:102 244.10304:20 245.08138:38 253.03638:18 262.10098:59 267.07288:24 268.07339:228 269.08499:22 270.0795:18 274.06055:21 277.12036:50 279.09781:30 281.07217:21 282.08597:18 289.0722:19 289.08374:41 290.0929:70 291.08765:18 291.1077:20 305.10226:43 305.12012:144 306.1124:21 306.12753:66 306.1449:19 307.09454:52 307.108:29 307.13019:40 308.11096:18 322.12335:18 323.10788:26 327.32147:22 332.33701:18 332.47025:21 335.08981:19 336.10864:20 337.09494:22 337.14383:5286 337.17596:20 268.07339; C16H12O4; O=C(C=CC=1C=CC(O)=CC=1(OC))C2=CC=C(O)C=C2 229.08772; C14H13O3; O=CC=CC=1C=CC(O)=C(C=1(OC))CC=CC 120.01974; C7H4O2; O=CC1=CC=C(O)C=C1 93.03206; C6H5O; OC1=CC=CC=C1 69.07044; C5H9; C(=C(C)C)C Phloretin + C-Hex, C-Hex_1655 0 0 0 0 0 6151 1000 0 0 1591 0 0 0 2972 389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1589 GG_LeafStem_Neg 6151 3.79 597.1835 4 [M-H]- Phloretin 3',5'-Di-C-glucoside Annotated in positive Annotated 3 Dihydrochalcones C-glycosides Chalcones 27 C27H34O15 O=C(C=1C(O)=C(C(O)=C(C=1(O))C2OC(CO)C(O)C(O)C2(O))C3OC(CO)C(O)C(O)C3(O))CCC4=CC=C(O)C=C4 WAWHTTXPRUWFCZ-SLZYNQBFNA-N KNApSAcK=C00014630,LipidMAPS=LMPK12120515,UNPD=UNPD178866 597.18347:6151 598.18682:1656 599.19018:542 137.02519:19 150.99915:24 167.04382:20 180.04218:22 197.04195:21 207.07841:27 209.04724:25 210.05701:19 222.05457:23 239.05536:21 274.07339:18 286.07925:18 289.03583:24 315.06848:19 315.08936:53 316.09192:22 327.08832:35 346.08902:18 354.08466:19 357.05478:39 357.09601:246 371.10382:18 385.10028:20 387.11243:291 388.11188:86 418.13763:19 461.13672:36 477.12103:22 477.13889:88 477.15234:58 478.16064:18 479.13742:18 489.14932:25 508.13171:21 519.08112:23 597.17743:526 (Pos)149.0635; C9H9O2; OC1=CC=C(CCC=O)C=C1 Pumiloside_1423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31806 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1133 OP_Root_Neg 31806 4.5 511.171 4.08 [M-H]- Pumiloside Top hit was used by considering unique masses and taxonomy, identified by positive Annotated 3 Carbolines-dehydropyran in E ring Carbolines 26 C26H28N2O9 O=C1C=6C=CC=CC=6(NC4=C1CN5C(=O)C3=COC(OC2OC(CO)C(O)C(O)C2(O))C(C=C)C3CC45) ODQBQUXGRYBRTP-UHFFFAOYNA-N ChEBI=CHEBI:80683,PubChem=10346314,PlantCyc=CPD-15042,UNPD=UNPD144991;UNPD31117 511.17117:31806 512.17452:11375 513.17788:2188 71.01009:16 89.02223:56 101.02059:16 119.03072:59 133.03629:16 134.41953:17 149.04356:18 158.78232:20 159.02634:16 160.04059:32 183.05479:1247 183.07034:24 184.05652:91 217.06764:38 220.06023:18 230.90097:16 235.0873:63 236.07774:18 237.07378:18 250.06439:16 251.07845:36 252.09312:22 261.05984:84 261.06656:33 267.18512:21 270.69763:20 274.17621:20 277.05472:24 278.07355:20 279.07526:1923 279.11484:16 280.07648:317 281.0788:44 281.08685:18 282.56094:20 284.85876:16 300.04837:20 303.10928:19 303.13248:20 310.44656:35 311.33826:17 313.07907:17 316.98734:17 331.10416:170 331.12039:16 332.10535:68 332.12018:16 333.11017:17 333.19998:23 349.12717:17 361.21634:18 378.11179:21 381.59985:21 463.20386:18 463.21686:21 465.21951:16 466.22299:22 473.96396:16 509.21356:21 510.83868:16 511.06485:20 511.16986:3946 (Pos MSMS)513.19659:135128 514.19994:22608 515.2033:10275 Strictosamide_1383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34574 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1071 OP_Root_Neg 34574 4.54 497.1917 5.58 [M-H]- Strictosamide Top hit is used as the representative structure by the database curation of OP and the unique masses, identified by positive Annotated 3 Carbolines-dehydropyran in E ring Carbolines 26 C26H30N2O8 O=C5C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC6C=4NC=3C=CC=CC=3C=4CCN56 LBRPLJCNRZUXLS-UHFFFAOYNA-N KNApSAcK=C00032210;C00045134;C00046505,ChEBI=CHEBI:80684,UNPD=UNPD117416;UNPD118568;UNPD178652;UNPD26157;UNPD36165;UNPD65573;UNPD85517 497.19174:34574 498.19509:12741 499.19845:2438 71.013:37 74.13345:16 89.02417:152 94.03028:44 101.02362:187 113.02261:16 113.0274:22 118.99272:22 119.03352:102 120.038:20 122.00979:16 122.02341:17 143.03331:71 161.04251:16 165.59067:33 169.07571:493 170.0778:25 174.05179:96 174.06023:23 175.06224:18 179.05203:130 183.0892:36 183.10033:18 206.07425:17 221.10022:17 222.09439:20 231.52422:16 235.07591:16 235.08388:44 235.09433:20 237.09898:16 248.05727:17 248.5123:32 263.07724:38 263.12604:20 265.09576:2548 266.0946:395 266.10672:190 267.09943:50 267.11426:18 275.11856:17 276.11823:16 285.09106:22 289.12976:25 289.14145:16 299.11542:21 307.0874:18 307.11096:18 315.1416:16 317.12866:1228 318.12256:166 318.13361:191 319.13229:16 320.15067:16 331.1506:17 335.13123:89 335.14429:108 336.13089:28 336.14911:53 337.13123:24 347.10019:20 377.14233:18 383.50439:16 407.15671:21 427.14053:19 438.14096:22 496.87119:16 497.19107:2457 (Pos MSMS)337.1553; C20H21N2O3; O=C4C1=COC(O)C(C=C)C1CC5C=3NC=2C=CC=CC=2C=3CCN45 Strictosamide_1490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48470 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1303 OP_Root_Neg 48470 4.69 543.1973 5.58 [M+FA-H]- Strictosamide Top hit is used as the representative structure by the database curation of OP and the unique masses, identified by positive Annotated 3 Carbolines-dehydropyran in E ring Carbolines 26 C26H30N2O8 O=C5C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC6C=4NC=3C=CC=CC=3C=4CCN56 LBRPLJCNRZUXLS-UHFFFAOYNA-N KNApSAcK=C00032210;C00045134;C00046505,ChEBI=CHEBI:80684,UNPD=UNPD117416;UNPD118568;UNPD178652;UNPD26157;UNPD36165;UNPD65573;UNPD85517 543.19733:48470 544.20068:21996 545.20404:4295 59.01265:18 59.01689:18 60.62068:20 70.04173:20 71.01102:33 89.02195:93 89.20984:17 110.31548:18 113.01832:16 119.03164:95 121.03613:18 122.02796:21 131.04045:16 139.99451:20 143.032:45 161.04172:45 162.05234:30 169.07404:150 170.07486:18 171.07727:17 174.05327:32 174.06425:18 175.06033:17 179.0573:95 181.05919:23 183.08849:25 202.39145:33 225.05644:36 226.71223:17 238.0587:17 249.21983:19 250.90422:20 251.03407:19 253.04892:6384 254.03554:25 254.04845:80 261.10233:18 265.09525:2573 265.65665:18 266.05444:35 266.06516:17 266.1011:390 266.13498:16 267.05829:16 275.07465:20 275.11343:20 276.12527:17 289.10669:18 289.13452:41 291.07169:18 291.13705:16 293.06946:16 295.05081:21 295.06488:16 296.41312:18 308.40128:20 313.81866:23 315.11246:41 317.12717:1359 318.1304:273 319.06384:18 319.12143:23 335.13977:143 335.15881:39 336.14212:16 353.90134:16 369.54587:16 377.12842:36 377.16638:49 404.27667:16 414.37204:16 423.24509:18 497.19217:3422 498.19122:845 499.19394:85 499.21552:20 500.22113:36 528.13397:20 542.25732:19 (Pos MSMS)337.1553; C20H21N2O3; O=C4C1=COC(O)C(C=C)C1CC5C=3NC=2C=CC=CC=2C=3CCN45 Caffeoyl putrescin (isomer of 390)_391 0 0 0 0 0 0 0 0 0 0 0 0 1761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-202 LE_LeafStem_Neg 1761 3.25 249.1237 2.23 [M-H]- Paucine Annotation was performed in positive Annotated 3 Caffeic acid and derivatives Caffeic acid and derivatives 13 C13H18N2O3 O=C(C=CC=1C=CC(O)=C(O)C=1)NCCCCN KTZNZCYTXQYEHT-UHFFFAOYSA-N HMDB=HMDB0029876;HMDB0139529;HMDB0139613,KNApSAcK=C00002719,ChEBI=CHEBI:17417;CHEBI:58138,FooDB=FDB001105,NANPDB=NANPDB_3810;NANPDB_3811,UNPD=UNPD143436;UNPD72967;UNPD222007 249.12366:1761 250.12701:191 251.13037:35 134.03564:16 135.04092:17 207.11568:16 249.12296:163 135.0409; C8H7O2 Caffeoyl putrescin (isomer of 391)_390 0 0 0 0 0 0 0 0 0 0 0 1786 4809 0 0 0 0 0 0 0 0 0 0 0 0 5652 309 0 0 0 0 LE_LeafStem_Neg-201 ST_Root_Neg 5652 3.75 249.1228 2.42 [M-H]- Paucine Identified by positive Annotated 3 Caffeic acid and derivatives Caffeic acid and derivatives 13 C13H18N2O3 O=C(C=CC=1C=CC(O)=C(O)C=1)NCCCCN KTZNZCYTXQYEHT-UHFFFAOYSA-N HMDB=HMDB0029876;HMDB0139529;HMDB0139613,KNApSAcK=C00002719,ChEBI=CHEBI:17417;CHEBI:58138,FooDB=FDB001105,NANPDB=NANPDB_3810;NANPDB_3811,UNPD=UNPD143436;UNPD72967;UNPD222007 249.12276:4809 250.12611:739 251.12947:87 135.04417:240 135.08476:20 136.04494:35 136.05138:35 161.06357:30 175.03102:21 207.10402:16 249.12363:638 175.031; C9H5NO3; OC(=N)C=CC1=CC(O)=C(O)C=C1 Caffeic acid hexoside_784 0 0 0 0 0 0 0 0 0 0 0 864 0 3491 0 0 456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_Ripe_Neg-375 LE_Ripe_Neg 3491 3.54 341.0871 2.67 [M-H]- 1-O-Caffeoylglucose Top hit was used by considering unique masses. Annotated 3 Caffeic acid and derivatives Caffeic acid and derivatives 15 C15H18O9 O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=CC(O)=C(O)C=2 WQSDYZZEIBAPIN-DUXPYHPUNA-N HMDB=HMDB0036937,KNApSAcK=C00002718,ChEBI=CHEBI:614,FooDB=FDB004606;FDB015906,NANPDB=NANPDB_1454,PubChem=5281761,UNPD=UNPD21429;UNPD44792;UNPD211394;UNPD215989 341.08707:3491 342.09042:870 343.09378:214 126.05706:16 134.03217:24 135.0361:39 135.04419:149 135.05797:22 136.04738:17 179.03246:569 180.03291:58 180.04416:20 341.07935:33 179.0325; C9H7O4 Caffeoyl lysine_617 0 0 0 0 0 0 0 0 0 0 0 1642 1768 986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-300 LE_LeafStem_Neg 1768 3.25 307.1273 2.61 [M-H]- Cinnamoyl lysine Annotation was performed in positive Annotated 3 Caffeic acid and derivatives Caffeic acid and derivatives 15 C15H20N2O5 NC(CCCCNC(=O)C=CC1=CC(O)=C(O)C=C1)C(O)=O WVFMZTORJFNZPK-UHFFFAOYNA-N NA 307.12732:1768 308.13067:455 309.13403:160 73.03078:22 127.08265:17 135.04431:174 145.09286:17 161.02013:17 179.05458:20 263.8356:21 307.1424:58 135.0453; C8H7O2 trans-Caffeic acid_201 0 0 0 0 904 0 3412 0 0 0 2710 0 0 1041 709 0 0 0 0 0 0 0 0 0 0 0 33220 0 0 0 0 trans-Caffeic acid ST_Tuber_Neg 33220 4.52 179.03498 3.44 [M-H]- trans-Caffeic acid Standard confirmed Validated 1 Caffeic acid and derivatives Caffeic acid and derivatives 9 C9H8O4 O=C(O)C=CC1=CC=C(O)C(O)=C1 QAIPRVGONGVQAS-UHFFFAOYSA-N HMDB=HMDB0001964;HMDB0003501;HMDB0125102,KNApSAcK=C00000615,ChEBI=CHEBI:16433;CHEBI:17395;CHEBI:36281;CHEBI:57770;CHEBI:58129,DrugBank=DB01880,YMDB=YMDB01645,T3DB=T3D4201,FooDB=FDB002558;FDB002559;FDB012666;FDB031208,NANPDB=NANPDB_2676;NANPDB_3475;NANPDB_3534;NANPDB_4469;NANPDB_4502;NANPDB_5450,BMDB=BMDB01964;BMDB03501,Urine=HMDB0001964,Feces=HMDB0001964,Serum=HMDB0001964,PubChem=54691412;54681167;689043,PlantCyc=CPD-8098;CPD-676,UNPD=UNPD121048;UNPD52427;UNPD216267 89.03913:19 105.03402:66 106.04424:35 107.04795:66 107.05496:21 108.05357:20 117.03103:18 118.58054:21 133.02718:34 133.63057:23 134.03709:308 135.04517:3769 136.04887:245 137.04836:38 179.02715:215 179.03532:841 179.0353; C9H7O4; OC(=O)\C=C\C1=CC=C(O)C(O)=C1 43.98939; CO2; O=CO Procyanidin B1 (isomer of 1575)_1574 0 0 0 0 0 5246 0 0 0 1713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1532 GG_LeafStem_Neg 5246 3.72 577.1345 2.84 [M-H]- Procyanidin B1 MS/MS confirmed Annotated 2 Biflavonoids Biflavonoids 30 C30H26O12 OC=6C=C(O)C2=C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2C5=C(O)C=C(O)C4=C5(OC(C=3C=CC(O)=C(O)C=3)C(O)C4))C=6 XFZJEEAOWLFHDH-UHFFFAOYNA-N HMDB=HMDB0013690;HMDB0029754;HMDB0033973;HMDB0033974;HMDB0037968,KNApSAcK=C00002917;C00002935;C00009071;C00009072;C00009075;C00009077;C00009078;C00009080,ChEBI=CHEBI:27589;CHEBI:75630;CHEBI:75632;CHEBI:75633;CHEBI:75661,FooDB=FDB000958;FDB012204;FDB012205;FDB012206;FDB016771;FDB017144;FDB021688,NANPDB=NANPDB_1249;NANPDB_1250;NANPDB_3565,LipidMAPS=LMPK12030001;LMPK12030002;LMPK12030003;LMPK12030004,Urine=HMDB0033973,UNPD=UNPD115442;UNPD116518;UNPD11733;UNPD118048;UNPD129594;UNPD133182;UNPD160265;UNPD188592;UNPD29974;UNPD36162;UNPD39623;UNPD68762;UNPD77009;UNPD96949 577.13452:5246 578.13787:2425 579.14123:460 57.02998:21 125.02291:84 161.01903:25 161.02577:19 177.0248:20 187.04532:18 203.06935:42 205.01706:24 206.21634:18 207.02141:18 227.06721:18 243.01672:19 243.05421:18 245.07193:17 245.08339:56 269.03842:20 271.04758:20 273.04016:29 281.04324:18 289.07217:117 297.04568:19 347.05963:18 407.07642:195 407.09695:45 408.07391:21 425.05124:19 425.08517:41 425.10956:18 451.10394:20 452.11603:21 577.1366:343 407.0764; C22H15O8 289.0722; C15H13O6 125.0229; C6H5O3 170.0386; C7H6O5 118.0042; C4H6O4 Procyanidin B1 (isomer of 1574)_1575 0 0 0 0 0 6733 0 0 0 661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1533 GG_LeafStem_Neg 6733 3.83 577.1348 2.98 [M-H]- Procyanidin B1 MS/MS confirmed Annotated 2 Biflavonoids Biflavonoids 30 C30H26O12 OC=6C=C(O)C2=C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2C5=C(O)C=C(O)C4=C5(OC(C=3C=CC(O)=C(O)C=3)C(O)C4))C=6 XFZJEEAOWLFHDH-UHFFFAOYNA-N HMDB=HMDB0013690;HMDB0029754;HMDB0033973;HMDB0033974;HMDB0037968,KNApSAcK=C00002917;C00002935;C00009071;C00009072;C00009075;C00009077;C00009078;C00009080,ChEBI=CHEBI:27589;CHEBI:75630;CHEBI:75632;CHEBI:75633;CHEBI:75661,FooDB=FDB000958;FDB012204;FDB012205;FDB012206;FDB016771;FDB017144;FDB021688,NANPDB=NANPDB_1249;NANPDB_1250;NANPDB_3565,LipidMAPS=LMPK12030001;LMPK12030002;LMPK12030003;LMPK12030004,Urine=HMDB0033973,UNPD=UNPD115442;UNPD116518;UNPD11733;UNPD118048;UNPD129594;UNPD133182;UNPD160265;UNPD188592;UNPD29974;UNPD36162;UNPD39623;UNPD68762;UNPD77009;UNPD96949 577.13477:6733 578.13812:2709 579.14148:431 109.03011:19 125.02433:176 126.02763:20 150.02773:19 151.04164:20 161.01791:25 163.03249:18 171.92926:18 175.03189:18 179.03198:24 187.04572:24 193.05487:24 220.83536:21 227.07077:20 234.57112:18 243.03305:31 243.06783:23 245.07912:56 255.02786:18 269.07477:19 273.0575:19 274.04083:18 285.03708:37 285.05338:19 287.05597:20 289.07248:159 291.0773:23 299.05246:20 322.07404:21 343.26138:18 381.08664:19 407.04385:18 407.07748:209 410.09637:33 425.07678:40 426.09277:20 451.08963:18 559.12366:22 577.13422:342 407.0764; C22H15O8 289.0722; C15H13O6 125.0229; C6H5O3 170.0386; C7H6O5 118.0042; C4H6O4 Biflavonoid-flavone base + 3O and flavone base + 2O + 1MeO_1507 0 0 0 0 0 0 1900 0 0 0 1548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1094 GG_Root_Neg 1900 3.28 551.0971 6.08 [M-H]- Bilobetin Structure was suggested by considering unique masses Annotated 3 Biflavonoids Biflavonoids 31 C31H20O10 O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(OC)=C(C=3)C=5C(O)=CC(O)=C4C(=O)C=C(OC4=5)C6=CC=C(O)C=C6 IWEIJEPIYMAGTH-UHFFFAOYSA-N HMDB=HMDB0030833,KNApSAcK=C00006488,FooDB=FDB002789,UNPD=UNPD129421 551.09711:1900 552.10046:592 553.10382:231 123.04598:30 255.03352:19 279.05426:20 283.04181:37 283.05719:18 343.05566:20 370.05539:19 371.06366:21 386.07733:27 403.08139:20 403.09537:20 413.052:95 413.06863:42 414.06818:80 415.0675:18 415.08109:20 416.08429:27 431.06137:25 431.07443:86 431.10278:20 432.08823:24 551.09326:109 551.14331:18 283.0418; C16H11O5 Biflavonoid-flavone base + 3O and flavanone base + 2O + 1MeO_1517 0 0 0 0 0 0 3135 0 0 0 2191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1098 GG_Root_Neg 3135 3.5 553.1122 5.59 [M-H]- 7-O-Methyl-2,3-dihydroamentoflavone annotation was performed in positive Annotated 3 Biflavonoids Biflavonoids 31 C31H22O10 O=C1C=C(OC2=C1C(O)=CC(O)=C2C3=CC(=CC=C3(O))C4OC=5C=C(OC)C=C(O)C=5(C(=O)C4))C6=CC=C(O)C=C6 XMFILYNCNQOLOA-CYLJNIGPNA-N KNApSAcK=C00006511,UNPD=UNPD40289 553.11224:3135 554.11559:1031 555.11895:248 226.05693:21 239.02707:20 281.05637:18 282.02451:20 282.03885:20 282.05872:20 297.03058:130 297.07706:24 298.03415:20 307.0256:59 313.07632:20 325.03299:20 339.05634:47 341.07883:18 402.07578:22 403.07443:25 417.08356:39 417.09775:35 419.12158:27 443.07474:23 553.09369:18 553.11804:142 297.0306; C17H13O5 Procyanidin C1_2124 0 0 0 0 0 633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Procyanidin C1 GG_LeafStem_Neg 633 2.8 865.19854 3.46 [M-H]- Procyanidin C1 Standard confirmed Validated 1 Biflavonoids Biflavonoids 45 C45H38O18 OC9=CC(O)=C2C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2C=8C(O)=CC(O)=C7C=8(OC(C=3C=CC(O)=C(O)C=3)C(O)C7(C6=C(O)C=C(O)C5=C6(OC(C=4C=CC(O)=C(O)C=4)C(O)C5))))=C9 MOJZMWJRUKIQGL-UHFFFAOYNA-N HMDB=HMDB0038370,KNApSAcK=C00009091;C00009092;C00009093;C00009094;C00009095;C00009096;C00009097;C00009098,ChEBI=CHEBI:75643;CHEBI:75644,FooDB=FDB000108;FDB007564;FDB017710;FDB017713;FDB017715,NANPDB=NANPDB_3566,UNPD=UNPD128620;UNPD143119;UNPD143952;UNPD15349;UNPD154314;UNPD154346;UNPD172235;UNPD181291;UNPD181691;UNPD190453;UNPD32518;UNPD46391;UNPD65062;UNPD71232;UNPD85499 125.0238:82 137.02342:48 137.03148:19 147.04243:25 161.0183:24 165.01558:25 175.03973:20 177.01814:20 189.13492:45 203.06737:26 234.04138:28 243.02663:38 243.03662:60 245.03214:22 245.04036:66 245.04996:50 245.07466:51 245.08696:18 261.04449:52 269.04736:20 275.05423:21 285.02841:22 287.05792:283 288.0553:18 289.04977:23 289.06763:124 290.06973:44 299.0661:24 299.69687:32 301.069:20 314.06885:20 326.0451:33 330.08389:27 330.25024:18 331.07831:20 339.08289:38 341.0585:25 367.03766:25 381.06403:26 381.10294:27 382.05597:22 405.05557:61 406.12369:23 407.06424:112 407.0871:21 408.07147:46 411.06689:23 411.09058:37 412.06467:27 413.10022:25 414.08267:69 419.06223:20 423.04944:38 423.08069:26 425.09048:122 425.98041:40 427.06552:26 440.0643:25 447.08286:27 449.07816:32 451.09955:18 451.1185:21 452.10083:25 453.10095:54 480.97604:21 483.10977:20 531.14325:29 533.12787:18 543.04974:28 543.09509:24 556.84265:20 560.13367:20 569.09106:18 570.1217:42 575.10516:53 575.12384:85 576.11713:71 576.13049:21 577.12921:174 578.1532:56 580.14447:19 616.13855:35 650.1319:18 693.13593:22 694.09796:20 695.12036:46 695.14996:72 696.15833:45 697.13733:20 711.12988:40 713.12079:28 713.15533:39 714.13501:20 739.15723:22 739.18365:43 740.20605:21 848.2334:23 848.9411:33 860.14587:25 863.18854:25 864.1582:25 865.20007:691 577.1292; C30H25O12 287.0579; C15H11O6 Biflavonoid-flavone base + 3O and flavone base + 3O + 1Prenyl_1664 0 0 0 0 0 0 3496 0 0 0 1932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1376 GG_Root_Neg 3496 3.54 605.1431 7.58 [M-H]- 6''-(3-Methyl-2-butenyl)amentoflavone Annotated in positive Annotated 3 Biflavonoids Biflavonoids 35 C35H26O10 O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(C=3)C5=C(O)C(=C(O)C=4C(=O)C=C(OC=45)C6=CC=C(O)C=C6)CC=C(C)C PFRUIDZIJVQVOR-UHFFFAOYSA-N KNApSAcK=C00014687,UNPD=UNPD105561 605.14313:1932 606.14648:1315 607.14984:261 145.02676:20 237.05914:24 281.04199:124 319.10086:18 331.08966:22 335.08298:18 336.09482:19 348.103:18 349.10608:19 352.1091:18 362.06931:18 376.09064:28 377.10907:23 378.09671:19 397.0148:20 469.09808:20 470.15631:20 484.12485:21 485.12457:104 486.1326:39 603.31122:24 605.13892:20 605.16357:20 (Pos)138.027; C7H6O3 by retro diels-alder reaction (Pos)56.06119; C4H8; C=C(C)C HBOA + O-Hex_702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1761 1602 0 8021 ZM_Stem_Neg-153 ZM_Stem_Neg 8021 3.9 326.0875 3.17 [M-H]- HBOA-Glc Second hit was used by considering unique masses. Annotated 3 Benzoxazinoids Benzoxazinoids 14 C14H17NO8 O=C2NC3=CC=CC=C3(OC2(OC1OC(CO)C(O)C(O)C1(O))) PYQSUTLVBSTCSK-UHFFFAOYNA-N HMDB=HMDB0029344,KNApSAcK=C00036821,FooDB=FDB000405,UNPD=UNPD104106;UNPD140941;UNPD143222;UNPD158832 326.08752:8021 327.09087:1558 328.09423:208 107.04169:23 108.04532:182 109.04791:16 118.02581:16 120.04157:16 136.03822:36 136.04469:22 137.03711:17 161.68481:23 164.036:655 165.03741:44 326.08798:183 164.036; C8H6NO3; OC1=NC2=CC=CC=C2(OC1(O)) 108.04532; C6H6NO; OC1=CC=CC=C1(N) 162.052; C6H10O5; OCC1OCC(O)C(O)C1(O) DIBOA + O-Hex_793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29938 51994 835 26334 ZM_Root_Neg-272 ZM_Root_Neg 51994 4.72 342.0819 2.51 [M-H]- DIBOA-Glc Top hit was used by considering unique masses. Annotated 3 Benzoxazinoids Benzoxazinoids 14 C14H17NO9 O=C2N(O)C3=CC=CC=C3(OC2(OC1OC(CO)C(O)C(O)C1(O))) OUSLYTBGQGKTME-UHFFFAOYNA-N HMDB=HMDB0033734,ChEBI=CHEBI:63670;CHEBI:80091,FooDB=FDB011858,PubChem=66840962;5316752,PlantCyc=CPD-13811;CPD-6563,UNPD=UNPD100389;UNPD31348;UNPD65037;UNPD83054 342.08188:51994 343.08523:10329 344.08859:1739 71.01428:18 85.03241:16 90.03571:20 91.03397:20 94.83685:24 118.02756:21 118.03414:21 124.03915:1017 125.04474:76 126.29462:21 126.7924:17 126.88683:17 134.02216:252 134.03162:16 135.02322:18 138.4789:16 150.01273:17 150.02022:16 151.50424:16 152.03339:535 153.03523:34 153.04352:19 162.01981:245 172.98184:16 180.02991:4235 180.05202:16 180.33521:17 181.03456:292 182.02875:87 186.23341:16 199.20203:20 200.99915:18 211.79755:20 331.17648:23 342.08002:1013 342.10901:32 180.02991; C8H6NO4; O=C1N(O)C2=CC=CC=C2(OC1(O)) 152.03339; C7H6NO3; O=CN(O)C1=CC=CC=C1(O) 124.03915; C6H6NO2; ONC1=CC=CC=C1(O) 162.0523; C6H10O5; OCC1OCC(O)C(O)C1(O) 27.99424; CO; C=O 55.99076; C2O2; O=C(O)C DIMBOA + O-Hex_905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15579 20731 0 29572 ZM_Root_Neg-329 ZM_Root_Neg 20731 4.32 372.0929 3.51 [M-H]- DIMBOA-Glc Top hit was used by considering unique masses, identified by positive, same to 906 Annotated 3 Benzoxazinoids Benzoxazinoids 15 C15H19NO10 O=C2N(O)C=3C=CC(OC)=CC=3(OC2(OC1OC(CO)C(O)C(O)C1(O))) WTGXAWKVZMQEDA-UHFFFAOYNA-N HMDB=HMDB0029710,KNApSAcK=C00001538,ChEBI=CHEBI:16603;CHEBI:37573,FooDB=FDB000904;FDB001501,PubChem=90659202;11132470;441563,PlantCyc=CPD-6562,UNPD=UNPD164928;UNPD21700;UNPD86320 372.09286:20731 373.09621:4186 374.09957:789 59.01555:36 59.01802:16 85.26065:18 95.01256:17 101.02162:42 101.02515:16 119.04215:16 120.01416:16 121.01373:66 123.02887:77 130.01347:18 132.27608:18 134.02696:16 137.05342:29 138.05289:19 148.03749:20 148.0448:18 149.01097:2366 149.02849:16 149.04103:17 149.06602:17 150.0141:139 151.01907:36 152.03917:17 154.04639:16 164.03461:1608 165.03809:183 165.05:25 169.02277:17 177.01129:17 179.04456:58 179.05006:24 182.05042:23 192.02016:38 192.03079:112 193.02716:25 210.03947:261 211.03864:16 372.07465:19 372.09842:127 180.0302; C8H6NO4; OC1OC2=CC=CC=C2N(O)C1=O HMBOA + O-Hex_857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18761 41188 650 47050 ZM_Stem_Neg-205 ZM_Stem_Neg 47050 4.67 356.0981 3.43 [M-H]- HMBOA-Glc Top 10 hit was used by considering unique masses. Isomer among 843-846 Annotated 3 Benzoxazinoids Benzoxazinoids 15 C15H19NO9 O=C2NC3=CC=C(OC)C=C3(OC2(OC1OC(CO)C(O)C(O)C1(O))) PMBZSEOAOIYRMW-UHFFFAOYNA-N HMDB=HMDB0037263,ChEBI=CHEBI:134457,FooDB=FDB016280,UNPD=UNPD138853;UNPD27395;UNPD65128;UNPD220893 356.09814:47050 357.10149:8434 358.10485:1433 68.99769:17 71.0098:17 85.02991:20 89.02016:18 89.02461:19 98.59975:18 122.02589:24 123.03131:412 124.03553:23 133.01718:51 138.05582:1279 139.04935:24 139.0596:52 147.75392:22 148.03905:190 148.05536:17 149.01137:20 149.01765:35 149.04416:18 150.01674:84 160.01555:18 160.02518:17 164.03085:18 166.04588:199 166.05153:500 167.05408:54 175.0377:35 175.0462:35 176.03502:16 178.00537:17 179.02003:192 184.14937:33 191.01541:26 193.04402:51 194.04602:4001 194.16853:25 195.04631:296 196.04887:52 217.05077:35 220.02469:16 235.07097:16 235.72232:18 246.54544:16 298.09415:18 341.08786:34 355.10617:16 356.09836:1209 194.04602; C9H8NO4; O=C1NC2=CC=C(OC)C=C2(OC1(O)) 138.05582; C7H8NO2; OC1=CC(OC)=CC=C1(N) 162.0523; C6H10O5; OCC1OCC(O)C(O)C1(O) HDMBOA + O-Hex_1131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465 71418 0 1130 ZM_Root_Neg-427 ZM_Root_Neg 71418 4.85 432.1137 4.09 [M+FA-H]- HDMBOA-Glc Top hit was used by considering unique masses and taxonomy, identified by positive Annotated 3 Benzoxazinoids Benzoxazinoids 16 C16H21NO10 O=C2N(OC)C=3C=CC(OC)=CC=3(OC2(OC1OC(CO)C(O)C(O)C1(O))) UOASSFRPBORTCT-UHFFFAOYNA-N HMDB=HMDB0037265,FooDB=FDB016282,PlantCyc=CPD-6561,UNPD=UNPD148057;UNPD45650 432.11368:71418 433.11703:16643 434.12039:3498 72.99619:22 103.57064:18 138.05191:25 139.05574:19 143.0351:21 148.03423:23 149.01094:158 149.09587:19 164.03561:114 176.03418:16 192.02733:21 192.03548:37 192.07103:25 193.03168:16 194.03479:16 194.0419:26 194.05156:17 224.05418:34 234.04373:19 301.89667:20 322.03973:22 322.06223:33 356.08978:80 356.10867:38 401.09897:21 403.11688:16 417.64841:16 424.65186:16 432.11356:1156 432.14719:16 224.0542; C10O10NO5; CON1C(=O)C(O)OC2=C1C=CC(OC)=C2 DIBOA + O-Hex-Hex_1400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326 0 1718 0 ZM_Seed_Neg-186 ZM_Seed_Neg 1718 3.24 504.1349 2.44 [M-H]- DIBOA-Glc-Glc New metabolite was suggested Annotated 3 Benzoxazinoids Benzoxazinoids 20 C20H27NO14 OCC1OC(OC2C(O)C(O)C(OC3OC4=CC=CC=C4N(O)C3=O)OC2CO)C(O)C(O)C1O XCAANHSYSCAIDI-UHFFFAOYNA-N NA 504.13492:1718 505.13827:475 506.14163:124 152.03215:20 162.01871:84 163.01872:17 180.02222:32 504.12875:110 504.14383:46 180.0302; C8H6NO4; OC1OC2=CC=CC=C2N(O)C1=O DIMBOA + O-Hex-Hex_1475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 813 0 6771 828 ZM_Seed_Neg-203 ZM_Seed_Neg 6771 3.83 534.1451 3.13 [M-H]- DIMBOA-Glc-Glc New metabolite was suggested by considering unique masses. Annotated 3 Benzoxazinoids Benzoxazinoids 21 C21H29NO15 COC1=CC2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)O2 MQFCGITYMKIYRP-UHFFFAOYNA-N NA 534.14508:6771 535.14843:1747 536.15179:451 71.02009:16 83.0124:16 89.0246:39 101.02548:16 113.0259:56 119.03974:21 125.02513:17 143.03142:17 148.99884:16 149.01085:222 149.034:24 152.03459:17 161.03984:25 164.03575:340 165.03618:36 168.02092:20 175.99138:16 179.01709:18 179.04779:17 179.05896:17 180.06081:22 192.02742:277 193.02956:23 206.0518:16 221.06339:34 221.07564:24 222.07121:16 472.65308:18 516.10883:22 520.13275:18 534.15088:230 192.03023; C9H6NO4; O=C1N(O)C=2C=CC(OC)=CC=2(OC1) 164.03575; C8H6NO3; O=CN(O)C1=CC=C(OC)C=C1 149.01085; C8H5O3; OCOC1=CC=CC(OC)=C1 MBOA_134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 793 1682 0 2839 ZM_Stem_Neg-48 ZM_Stem_Neg 2839 3.45 164.0346 3.98 [M-H]- MBOA Second hit was used by considering unique masses and taxonomy Annotated 3 Benzoxazinoids Benzoxazinoids 8 C8H7NO3 O=C1OC2=CC(OC)=CC=C2(N1) MKMCJLMBVKHUMS-UHFFFAOYSA-N HMDB=HMDB0036582,KNApSAcK=C00036627,FooDB=FDB015492,UNPD=UNPD161681 164.03461:2839 165.03796:207 166.04132:19 97.30328:21 149.01146:264 150.01314:21 150.02065:16 164.0325:16 164.0325; C8H6NO3; O=C1OC2=CC(OC)=CC=C2(N1) 149.01146; C8H5O3; O=COC=1C=CC=C(OC)C=1 15.02104; CH3; C DIBOA_211 1929 0 5971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-155 AC_Root_Neg 5971 3.78 180.0292 1.83 [M-H]- DIBOA Top hit was used by considering unique masses, identified by positive Annotated 3 Benzoxazinoids Benzoxazinoids 8 C8H7NO4 O=C1N(O)C2=CC=CC=C2(OC1(O)) COVOPZQGJGUPEY-UHFFFAOYNA-N HMDB=HMDB0033733,KNApSAcK=C00036460,ChEBI=CHEBI:63558,FooDB=FDB011857,PubChem=28495,UNPD=UNPD163184 180.02924:5971 181.03259:513 182.03595:78 69.03732:16 118.06369:17 136.03949:521 137.03883:52 139.0007:22 180.03006:23 180.02991; C8H6NO4; O=C1N(O)C2=CC=CC=C2(OC1(O)) Grossamide or its isomer (Not validated) _1722 0 0 485 0 0 0 0 0 0 0 0 0 755 0 0 0 24739 0 0 0 971 0 0 0 0 4157 0 0 0 0 0 MT_RipePod_Neg-513 MT_RipePod_Neg 24739 4.39 623.2386 6.4 [M-H]- Grossamide Top hit was used by considering unique masses. Annotated 3 Arylbenzofuran flavonoids Arylbenzofuran flavonoids 36 C36H36N2O8 O=C(C=CC=3C=C(OC)C=4OC(C=1C=CC(O)=C(OC)C=1)C(C(=O)NCCC2=CC=C(O)C=C2)C=4(C=3))NCCC5=CC=C(O)C=C5 DROXVBRNXCRUHP-UHFFFAOYNA-N HMDB=HMDB0040370,KNApSAcK=C00000665,FooDB=FDB020100,UNPD=UNPD16915;UNPD34350;UNPD37620;UNPD61909;UNPD62393;UNPD226874 623.23859:24739 624.24194:11797 625.2453:2524 189.04184:21 192.02382:19 204.0555:18 237.65753:20 265.04886:20 266.08984:19 267.06531:110 268.08194:20 270.10202:18 270.11261:27 271.13135:18 282.08319:132 282.09204:144 283.07779:44 283.09369:91 283.10739:23 284.10797:35 285.54593:20 296.09509:90 296.11548:58 297.11212:745 297.12839:30 298.1225:45 308.0744:22 308.09003:25 309.0773:18 323.08368:20 326.08759:19 326.10199:20 349.09402:18 352.10162:22 352.12396:75 353.13254:31 383.13031:26 403.13812:28 412.11807:22 413.10281:20 413.12045:61 414.13196:21 417.17203:19 428.15894:20 430.10211:25 430.12378:70 430.15323:18 431.15189:36 432.17932:107 442.16946:20 444.14597:18 445.15836:200 445.20428:33 460.17859:1041 460.29684:18 461.16852:125 461.18817:139 462.17856:21 462.19684:57 462.21783:26 471.14413:82 472.15991:24 475.16983:25 486.15579:19 487.17389:21 488.15408:22 539.1983:18 591.2019:19 591.22223:20 592.2168:18 608.21173:23 608.2356:18 623.2403:3071 623.34192:18 297.1121; C18H17O4; COC1=CC(C=C)=CC2=C1OC(C2)C1=CC(OC)=C(O)C=C1 163.0633; C9H9NO2; OC1=CC=C(CCN=C=O)C=C1 Anthraquinone base + 1O, MeOH_401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13988 0 0 0 0 0 0 0 0 0 OP_Root_Neg-178 OP_Root_Neg 13988 4.15 253.0487 8.49 [M-H]- UNPD39609 The structure was used by considering unique masses and taxonomy Annotated 3 Anthraquinones-aglycone+1O+1MeOH Anthraquinones 15 C15H10O4 O=C1C=3C=C(C=CC=3(C(=O)C=2C(O)=CC=CC1=2))CO DGGHVFUGMGGLON-UHFFFAOYSA-N UNPD=UNPD39609 253.04866:13988 254.05201:2281 255.05537:256 70.99992:16 142.06807:23 169.06096:19 170.99522:32 181.06651:25 195.04294:23 208.04941:66 209.04927:42 210.06221:26 224.03728:37 224.04532:32 225.05142:282 225.07321:20 251.09975:19 253.04753; C15H9O4 (aglycone); O=C1C=3C=CC=CC=3(C(=O)C=2C=C(C(O)=CC1=2)CO) 27.996; CO; C=O Anthraquinone base + 2O, MeOH_466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82385 0 0 0 0 0 0 0 0 0 OP_Root_Neg-242 OP_Root_Neg 82385 4.92 269.0449 6.6 [M-H]- Aloeemodin The structure was used by considering unique masses and taxonomy Annotated 3 Anthraquinones-aglycone+2O+1MeOH Anthraquinones 15 C15H10O5 O=C1C=3C=CC=C(O)C=3(C(=O)C=2C(O)=CC(=CC1=2)CO) YDQWDHRMZQUTBA-UHFFFAOYSA-N HMDB=HMDB0030829,KNApSAcK=C00002789,ChEBI=CHEBI:2607,FooDB=FDB002785,NANPDB=NANPDB_2357;NANPDB_4729;NANPDB_4738,LipidMAPS=LMPK13040002,UNPD=UNPD75931 269.04373:82385 270.04708:14817 271.05044:2293 120.81593:21 139.05383:18 151.05406:25 154.37402:20 155.04784:16 157.22874:16 167.04668:68 167.06094:16 169.03114:16 172.04128:18 176.81819:17 178.51375:16 179.04788:32 180.05571:67 182.90567:19 193.9805:16 194.04042:19 195.04144:354 195.0491:139 196.0401:16 196.04834:28 197.02203:16 197.04521:16 207.03432:17 207.05261:18 208.05499:25 209.06401:16 211.02904:16 211.03979:73 212.03613:32 223.0125:38 223.03009:59 223.04103:343 223.31958:24 224.03827:48 224.04811:22 225.04672:26 228.60379:16 239.02094:16 239.03168:76 240.03488:46 248.48024:18 249.02936:16 250.02905:22 251.03389:4992 252.03784:734 253.03267:36 253.04633:57 254.04047:20 267.0318:16 268.60883:20 269.04367:2808 269.043; C15H9O5 251.0338; C15H7O4 18.00773; H2O; O 27.996; CO; C=O Anthraquinone base + 2O, MeOH, O-Hex_1118000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13447 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1118B OP_Root_Neg 13447 4.13 431.09837 5.27 [M-H]- w-O-beta-D-Glucopyranosylaloeemodin The metabolite, 431.0976 and 5.25, is not Kaempferol-7-O-rhamnoside, but w-O-beta-D-Glucopyranosylaloeemodin in OP Annotated 3 Anthraquinones-aglycone+2O+1MeOH Anthraquinones 21 C21H20O10 O=C1C=4C=CC=C(O)C=4(C(=O)C=2C(O)=CC(=CC1=2)COC3OC(CO)C(O)C(O)C3(O)) ASQHVCDULHERIH-UHFFFAOYNA-N HMDB=HMDB0034405,FooDB=FDB012795,UNPD=UNPD19807;UNPD97531 431.09763:25974 431.15982:37 431.65057:25 431.89682:22 432.03531:17 432.10059:5969 432.45288:16 432.58029:21 433.1026:961 433.13123:18 434.10251:125 434.19302:36 435.02405:18 435.08496:43 435.1232:17 435.14734:36 435.87595:17 59.01288:30 59.0157:16 67.0687:24 71.01347:50 89.01743:26 101.01965:44 101.02489:17 113.02246:60 119.03178:25 131.03337:17 150.04381:16 185.71408:22 224.05128:18 225.0528:19 237.4146:16 251.03398:1340 252.03604:140 252.04683:71 253.05132:81 268.03659:16 431.06516:27 251.03398; C15H7O4 (aglycone-H2O); O=C1C=3C=CC=C(O)C=3(C(=O)C=2C(O)=CC(=CC1=2)C) 180.06362; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) Anthraquinone base + 1O, MeOH, O-Hex_1054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39189 0 0 0 0 0 0 0 0 0 OP_Root_Neg-654 OP_Root_Neg 39189 4.59 415.102 4.89 [M-H]- UNPD16674 The structure was used by considering unique masses and taxonomy Annotated 3 Anthraquinones-aglycone+1O+1MeOH Anthraquinones 21 C21H20O9 O=C2C=4C=CC=CC=4(C(=O)C=3C=C(C(OC1OC(CO)C(O)C(O)C1(O))=CC2=3)CO) BSYSQCIGSQBEKF-UHFFFAOYNA-N UNPD=UNPD16674 415.10205:39189 416.1054:16657 417.10876:2819 59.01224:117 71.0099:41 71.01463:20 83.01452:21 87.01249:17 89.01103:16 89.02056:247 89.02642:92 90.02274:23 101.0218:242 102.02614:17 106.31979:18 107.37906:19 113.02215:100 114.02665:23 114.77629:16 115.02679:16 119.03342:200 120.03636:16 143.03011:79 144.03871:17 149.03488:17 149.0405:18 151.05789:21 161.04564:33 179.05812:42 193.89258:23 208.04694:16 223.03856:119 224.03766:16 224.04971:16 236.04993:37 237.04988:119 237.05902:141 238.0591:154 240.06442:22 249.05486:40 250.05241:16 251.03517:56 252.03598:57 253.04753:722 253.06989:18 254.05357:120 261.57468:28 279.05457:16 289.04666:20 295.05795:23 296.06613:17 302.77542:17 307.05325:32 319.05661:22 325.07397:16 355.06927:26 356.08176:18 381.05478:43 253.04753; C15H9O4 (aglycone); O=C1C=3C=CC=CC=3(C(=O)C=2C=C(C(O)=CC1=2)CO) 89.02056; C3H5O3; OCC(O)CO 162.0524; C6H10O5; OCC1OCC(O)C(O)C1(O) 18.00773; H2O; O Anthraquinone base + 1O, MeOH, O-Hex-Pen_1500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53753 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1316 OP_Root_Neg 53753 4.73 547.1464 5.06 [M-H]- UNPD38076 The structure was used by considering unique masses and taxonomy Annotated 3 Anthraquinones-aglycone+1O+1MeOH Anthraquinones 26 C26H28O13 O=C1C=5C=CC=CC=5(C(=O)C=2C(O)=C(C=CC1=2)COC4OC(COC3OCC(O)C(O)C3(O))C(O)C(O)C4(O)) BMOUMJCDDOLCGR-UHFFFAOYNA-N UNPD=UNPD38076 547.14636:53753 548.14971:25118 549.15307:6245 59.01412:77 71.01176:123 73.02823:19 73.03708:16 85.10439:16 89.02264:543 90.0301:16 91.02994:17 100.68945:20 101.02242:328 113.02084:78 119.03338:80 125.02477:34 131.03279:462 132.03777:40 135.09825:18 138.04924:16 148.89929:17 148.97772:26 149.01204:16 149.0446:1464 150.04811:141 151.04805:20 161.04259:16 161.0531:16 168.02617:17 191.0513:401 191.05934:276 191.07031:16 193.06035:19 194.03769:18 206.19859:44 209.06682:22 210.06641:16 221.06374:32 225.06232:16 231.05083:16 236.04042:30 236.05022:69 237.05565:422 238.05008:48 238.06203:101 251.07112:38 251.08142:35 252.03468:89 252.04546:173 252.08057:19 253.05246:442 254.05122:23 254.05872:43 255.40869:24 267.06744:38 267.561:17 274.15381:21 277.05862:16 279.07666:18 281.08313:32 281.67395:20 295.05853:72 296.06531:16 311.08951:17 319.32104:28 324.75589:16 325.12781:18 400.12503:18 417.099:19 427.10239:16 457.11646:21 490.25824:18 531.16754:17 546.14258:16 253.052; C15H9O4 (aglycone); O=C1C=3C=CC=CC=3(C(=O)C=2C(O)=C(C=CC1=2)CO) 237.0556; C15H9O3; O=C1C=3C=CC=CC=3(C(=O)C=2C(O)=C(C=CC1=2)C) 191.0513; C7H11O6; OCCOC1OCC(O)C(O)C1(O) 149.0446; C5H9O5; OC1OCC(O)C(O)C1(O) Anthraquinone base + 1O, MeOH, O-Hex-Pen_1499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38421 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1315 OP_Root_Neg 38421 4.58 547.1457 5.49 [M-H]- UNPD38076 The structure was used by considering unique masses and taxonomy Annotated 3 Anthraquinones-aglycone+1O+1MeOH Anthraquinones 26 C26H28O13 O=C1C=5C=CC=CC=5(C(=O)C=2C(O)=C(C=CC1=2)COC4OC(COC3OCC(O)C(O)C3(O))C(O)C(O)C4(O)) BMOUMJCDDOLCGR-UHFFFAOYNA-N UNPD=UNPD38076 547.14569:38421 548.14904:17290 549.1524:4405 59.01727:22 89.01843:33 101.02698:32 141.01973:27 149.04684:17 150.24725:17 163.61067:20 194.63271:29 210.03294:26 215.04457:19 225.03763:16 225.05516:45 225.51384:21 226.37532:18 237.04213:24 239.03325:16 240.56548:50 251.03722:16 252.03818:18 252.05003:26 253.01501:22 253.0489:9528 253.29161:19 253.3438:19 254.02246:17 254.05266:1706 254.07545:18 255.05296:166 255.06337:59 255.18259:16 256.06607:23 257.06018:18 257.63617:16 260.72595:19 266.04376:41 266.0618:17 267.05084:36 267.06387:71 278.05853:21 292.06042:16 295.04727:57 295.06485:16 312.99973:16 319.05441:36 349.20435:19 437.10501:45 455.64716:17 547.07111:16 547.14532:1117 253.04753; C15H9O4 (aglycone); O=C1C=3C=CC=CC=3(C(=O)C=2C=C(C(O)=CC1=2)CO) 294.09642; C11H18O9; OC2COC(OCC1OCC(O)C(O)C1(O))C(O)C2(O) Anthraquinone base + 2O, MeOH, O-Hex-Pen_1550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17344 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1361 OP_Root_Neg 17344 4.24 563.1422 4.94 [M-H]- Lucidin 3-O-primeveroside The structure was used by considering unique masses and taxonomy Annotated 3 Anthraquinones-aglycone+2O+1MeOH Anthraquinones 26 C26H28O14 O=C3C=5C=CC=CC=5(C(=O)C=4C(O)=C(C(OC2OC(COC1OCC(O)C(O)C1(O))C(O)C(O)C2(O))=CC3=4)CO) NVKNRXOMCYTFJF-UHFFFAOYNA-N KNApSAcK=C00031985,UNPD=UNPD106029;UNPD142627 563.14215:17344 564.1455:8075 565.14886:1786 85.02902:16 89.02171:80 90.02273:16 101.02025:43 101.02779:40 102.44443:20 108.37675:16 113.02518:21 131.02675:16 131.03616:32 138.0928:16 140.0459:20 143.03246:24 149.04562:130 150.04431:18 151.04535:27 161.04642:18 191.05362:44 191.05942:16 192.05525:18 250.82199:25 251.03435:1421 251.07228:20 252.03065:88 252.04163:119 253.0452:41 253.05634:30 254.04581:16 257.49542:31 269.04486:90 270.02411:18 270.05341:16 293.09769:21 293.60745:19 341.7363:26 455.80627:16 474.09537:17 563.14154:2312 251.03435; C15H7O4 (aglycone-H2O); O=C1C=3C=CC=CC=3(C(=O)C=2C(O)=C(C=CC1=2)CO) 312.10719; C11H20O10; OC2OC(COC1OCC(O)C(O)C1(O))C(O)C(O)C2(O) Anthraquinone base + 1O, MeOH, 1MeO, O-Hex-Pen_1584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82677 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1416 OP_Root_Neg 82677 4.92 577.1566 5.24 [M-H]- UNPD126113 The structure was used by considering unique masses and taxonomy Annotated 3 Anthraquinones-aglycone+1O+1MeOH+1MeO Anthraquinones 27 C27H30O14 O=C3C=5C=CC=CC=5(C(=O)C=4C(OC)=C(C(OC2OC(COC1OCC(O)C(O)C1(O))C(O)C(O)C2(O))=CC3=4)CO) XXKWBXGHSBIVHQ-UHFFFAOYNA-N UNPD=UNPD126113 577.15778:82677 578.16113:33100 579.16449:7985 59.01259:158 71.01182:131 71.01741:37 73.25767:16 77.02164:17 85.03065:19 85.63434:16 86.3218:26 89.02348:959 90.0263:16 96.33092:17 97.02968:24 101.02258:431 101.02808:109 102.02365:87 113.01969:63 113.02573:104 113.23294:20 119.035:113 120.03595:17 125.02325:57 129.02457:20 131.03348:844 131.48647:16 143.02829:20 144.72551:18 149.04466:2622 150.04642:129 151.04922:16 151.05688:20 157.39221:20 179.05049:17 191.05473:709 191.0778:18 192.05516:49 193.05745:16 221.06543:187 222.06941:20 223.10858:17 224.05128:18 225.11737:17 236.06567:16 237.05463:1094 238.05968:184 251.03062:114 251.07079:42 251.08911:16 252.01505:17 252.04007:138 252.07719:17 253.03333:23 253.0486:233 254.04684:20 254.05586:46 255.05537:20 266.0491:58 267.0657:126 268.05692:32 268.07687:16 269.04623:66 269.07382:17 270.03885:43 273.24121:20 275.40402:32 281.08939:17 283.05801:38 283.06793:25 284.09918:16 285.07715:24 295.0556:32 303.07742:17 309.47638:17 311.09494:36 311.10846:18 321.08133:23 323.05295:73 324.05362:21 335.30161:25 337.07025:22 339.08148:20 348.62631:16 366.04959:17 374.28235:19 377.29608:16 387.08298:17 399.07913:16 459.10233:18 485.95508:16 510.08014:16 518.13855:32 545.13214:102 545.14978:35 546.10675:40 546.1239:45 546.14685:17 547.13:59 575.8952:21 577.15741:8046 283.061; C16H11O5 (aglycone) 267.0657; C16H11O4; O=C1C=3C=CC=CC=3(C(=O)C=2C(OC)=C(C=CC1=2)CO) 253.0486; C15H9O4; O=C1C=3C=CC=CC=3(C(=O)C=2C(OC)=CC(O)=CC1=2) 237.0546; C15H9O3; O=C1C=3C=CC=CC=3(C(=O)C=2C(OC)=CC=CC1=2) Anthraquinone base + 1O, MeOH, O-Hex-Pen_1629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18394 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1476 OP_Root_Neg 18394 4.26 593.1503 4.42 [M-H]- UNPD38076 The structure was used by considering unique masses and taxonomy Annotated 3 Anthraquinones-aglycone+1O+1MeOH Anthraquinones 27 C27H30O15 O=C1C=5C=CC=CC=5(C(=O)C=2C(O)=C(C=CC1=2)COC4OC(COC3OCC(O)C(O)C3(O))C(O)C(O)C4(O)) BMOUMJCDDOLCGR-UHFFFAOYNA-N UNPD=UNPD38076 593.15027:18394 594.15362:8220 595.15698:2261 89.02556:37 119.03157:20 122.20467:16 131.0358:21 149.04692:16 149.05627:21 172.13464:16 191.05016:22 221.06081:18 223.03798:92 223.05917:18 224.04321:32 236.05023:17 246.62364:17 250.4536:17 251.03235:178 251.04028:55 252.0219:17 252.04131:39 252.32025:18 253.04985:5029 254.05267:711 254.89841:23 255.05153:86 255.40697:20 265.04385:19 265.05859:49 269.03046:32 269.0452:276 270.04623:60 271.0603:22 278.04858:16 279.08005:27 311.05093:25 335.31378:18 547.15314:59 547.26324:16 549.14313:20 593.07928:19 253.052; C15H9O4 (aglycone); O=C1C=3C=CC=CC=3(C(=O)C=2C(O)=C(C=CC1=2)CO) 294.10329; C11H18O9; OC2COC(OCC1OCC(O)C(O)C1(O))C(O)C2(O) Methoxytyrosine_288 390 948 0 0 0 0 0 0 0 0 0 2530 0 3958 365 0 0 564 0 461 4257 0 0 1980 0 0 0 0 0 0 0 NT_Root_Neg-235 NT_Root_Neg 4257 3.63 210.0766 3.52 [M-H]- 3-Methoxytyrosine Top hit was used by considering unique masses. Annotated 3 Tyrosine and derivatives Amino acids 10 C10H13NO4 O=C(O)C(N)CC1=CC=C(O)C(OC)=C1 PFDUUKDQEHURQC-UHFFFAOYNA-N HMDB=HMDB0001434;HMDB0060747,ChEBI=CHEBI:82913;CHEBI:133668,T3DB=T3D4297,FooDB=FDB022620,BMDB=BMDB01434,Urine=HMDB0001434;HMDB0060747,CSF=HMDB0001434,Serum=HMDB0001434;HMDB0060747,PubChem=25273143;9307,PlantCyc=CPD-11496,UNPD=UNPD162878 210.0766:4257 211.07995:499 212.08331:69 94.02661:57 94.03228:40 124.03605:118 124.04265:259 125.04431:34 127.04718:16 210.07916:90 124.04265; C7H8O2; OC1=CC=CC=C1(OC) 94.02661; C6H6O; OC=1C=CC=CC=1 AcetylPhenylalanine_270 0 0 378 0 0 1014 393 1436 915 980 577 0 0 0 8444 976 867 3726 0 0 720 0 0 0 724 673 0 0 0 0 0 MT_Flower_Neg-227 MT_Flower_Neg 8444 3.93 206.0815 4.04 [M-H]- L-Phenylalanine, N-acetyl- Annotated 3 Phenylalanine and derivatives Amino acids 11 C11H13NO3 O=C(O)C(NC(=O)C)CC1=CC=CC=C1 CBQJSKKFNMDLON-UHFFFAOYNA-N HMDB=HMDB0000512,ChEBI=CHEBI:16259;CHEBI:28203;CHEBI:21626;CHEBI:57702,YMDB=YMDB00860,FooDB=FDB022084,BMDB=BMDB00512,Saliva=HMDB0000512,Feces=HMDB0000512,PubChem=101184;74839,UNPD=UNPD32098;UNPD52038 206.08154:8444 207.08489:1381 208.08825:151 57.64586:18 91.05696:72 103.05292:18 137.0995:24 145.92957:32 147.02951:25 147.03909:58 164.0661:122 164.07217:332 165.07472:58 165.08215:30 206.07927:123 164.0722; C9H10NO2 42.0071; C2H2O Phenylacetylaspartic acid_393 0 0 0 0 0 749 0 1079 313 901 323 0 0 0 4583 917 4904 0 3284 0 0 0 0 0 0 0 0 0 0 0 0 MT_RipePod_Neg-132 MT_RipePod_Neg 4904 3.69 250.0713 3.72 [M-H]- N-Phenylacetylaspartic acid Top hit was used by considering unique masses. Annotated 3 Aspartic acid and derivatives Amino acids 12 C12H13NO5 O=C(O)CC(NC(=O)CC1=CC=CC=C1)C(=O)O SVFKZPQPMMZHLZ-UHFFFAOYNA-N HMDB=HMDB0029355,FooDB=FDB000420 250.07126:4904 251.07461:611 252.07797:100 88.03974:72 132.03143:291 133.03215:21 250.07114:67 132.0314; C4H6NO4 Malonyltryptophan_531 0 0 0 0 0 0 0 0 0 0 0 0 1403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-259 LE_LeafStem_Neg 1403 3.15 289.0813 4.35 [M-H]- N-Malonyltryptophan Top hit was used by considering unique masses. Annotated 3 N-acyl-alpha amino acids Amino acids 14 C14H14N2O5 O=C(O)CC(=O)NC(C(=O)O)CC2=CNC=1C=CC=CC=12 OVEAWSPZRGBTSS-UHFFFAOYNA-N HMDB=HMDB0039500,KNApSAcK=C00000118,ChEBI=CHEBI:15874;CHEBI:57549,FooDB=FDB019107,UNPD=UNPD85604 289.0813:1403 290.08465:270 291.08801:52 116.05218:16 203.08218:76 204.0831:34 245.0903:297 246.10016:34 116.05218; C8H6N; C=1C=CC=2NC=CC=2(C=1) 43.991; CO2; O=CO 42.00812; C2H2O; O=CC Glutamylphenylalanine_550 0 2000 3754 0 0 768 0 0 0 1229 0 0 0 0 17534 1294 0 1091 0 389 0 0 0 0 0 0 0 0 510 553 432 MT_Flower_Neg-508 MT_Flower_Neg 17534 4.24 293.1237 3.14 [M-H]- gamma-Glutamylphenylalanine Top hit was used by considering unique masses, identified by positive Annotated 3 Phenylalanine and derivatives Amino acids 14 C14H18N2O5 O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=CC=C1 XHHOHZPNYFQJKL-UHFFFAOYNA-N HMDB=HMDB0000594,ChEBI=CHEBI:82966;CHEBI:89582;CHEBI:133692,FooDB=FDB000716;FDB003618,BMDB=BMDB00594,Urine=HMDB0000594,Feces=HMDB0000594,UNPD=UNPD114747 293.12375:17534 294.1271:3521 295.13046:336 59.00952:20 85.06711:66 89.02092:64 101.02154:122 103.04079:22 113.02568:19 119.03959:21 130.08888:27 131.05492:18 131.07056:355 132.07063:21 133.07996:19 141.09898:28 143.03664:28 150.09505:19 173.0851:69 293.12357:1088 293.15555:19 131.0706; C6H11O3 Glutamyltyrosine_626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13998 0 44449 0 0 0 0 0 0 0 0 0 0 0 0 MT_Seed_Neg-179 MT_Seed_Neg 44449 4.65 309.1088 2.36 [M-H]- gamma-Glutamyltyrosine MS/MS confirmed, identified by positive Annotated 2 Tyrosine and derivatives Amino acids 14 C14H18N2O6 O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=C(O)C=C1 VVLXCWVSSLFQDS-UHFFFAOYNA-N HMDB=HMDB0011741,ChEBI=CHEBI:82969;CHEBI:133722,FooDB=FDB000717,BMDB=BMDB11741,Serum=HMDB0011741,UNPD=UNPD114084 309.1088:44449 310.11215:9093 311.11551:1110 70.03304:18 74.02642:18 81.04335:42 93.03402:20 96.75643:21 96.99174:33 97.04118:21 99.05181:29 109.03971:64 109.04804:21 113.03728:31 119.05082:64 123.0577:42 127.04995:184 128.03424:2651 129.03954:129 133.05231:23 141.07008:63 160.21008:21 163.03238:28 163.04301:136 164.03685:19 167.04581:141 168.04372:18 168.05165:50 178.08641:22 180.0659:547 181.06918:112 182.06642:63 184.04282:21 185.06351:20 203.10907:18 227.53702:20 247.11418:18 273.08743:37 291.0976:438 291.96423:18 293.11694:28 309.10651:375 180.0654; C9H10NO3 128.0342; C5H6NO3 Phenyl-butyryl-glutamine_537 0 0 0 0 0 0 0 0 0 0 0 3896 676 6937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-199 LE_Ripe_Neg 6937 3.84 291.1346 2.89 [M-H]- Phenylbutyrylglutamine Annotation was performed in positive Annotated 3 Glutamine and derivatives Amino acids 15 C15H20N2O4 O=C(O)C(NC(=O)CCCC1=CC=CC=C1)CCC(=O)N XKQKXKRCMAJADR-UHFFFAOYNA-N HMDB=HMDB0011687,FooDB=FDB028374,BMDB=BMDB11687 291.13461:3896 292.13796:718 293.14132:114 119.05067:175 120.05341:16 127.08215:17 127.09052:54 128.07179:18 145.09724:16 171.07123:36 171.08205:28 221.98985:27 291.13922:70 171.0712; C7H11N2O3 Isodityrosine (Not validated)_870 0 0 0 0 0 0 0 0 0 0 0 0 5930 0 0 0 0 0 0 0 0 0 0 0 942 0 0 0 0 0 0 LE_LeafStem_Neg-444 LE_LeafStem_Neg 5930 3.77 359.1248 3.97 [M-H]- Isodityrosine 4th hit was used by considering unique masses and database taxonomy Annotated 3 Tyrosine and derivatives Amino acids 18 C18H20N2O6 O=C(O)C(N)CC2=CC=C(OC=1C=C(C=CC=1(O))CC(N)C(=O)O)C=C2 FWZXNPNHUWFOCM-UHFFFAOYNA-N FooDB=FDB007113,UNPD=UNPD75670 359.12482:5930 360.12817:1477 361.13153:359 118.06513:22 122.05647:46 132.04474:101 133.01382:27 133.04863:37 150.05661:109 151.05754:35 152.06155:15 152.07225:206 152.12706:25 153.07063:16 164.0679:16 180.03439:17 267.10895:16 273.11777:32 297.12625:388 298.11731:16 314.10736:16 315.13608:155 315.15366:17 316.12521:33 316.14258:36 317.13354:35 359.12134:69 359.14792:17 152.07225; C8H10NO2; OC=1C=CC(=CC=1(O))CCN 150.05661; C8H8NO2; OC=1C=CC(=CC=1(O))CCN 43.98526; CO2; O=CO 18.02741; H2O; O 147.06964; C9H9NO Pyroglutamic acid (Not validated)_39 3111 0 2402 714 2335 0 0 0 0 0 0 1579 0 4055 640 380 0 1163 518 1902 3175 0 1436 1950 0 0 0 0 0 363 396 NT_Root_Neg-33 LE_Ripe_Neg 4055 3.61 128.035 1.76 [M-H]- Pyroglutamic acid MS/MS confirmed, identified by positive Annotated 2 Alpha amino acids and derivatives Amino acids 5 C5H7NO3 O=C(O)C1NC(=O)CC1 ODHCTXKNWHHXJC-UHFFFAOYNA-N HMDB=HMDB0000267;HMDB0000805;HMDB0060262,KNApSAcK=C00007403,ChEBI=CHEBI:16010;CHEBI:16924;CHEBI:18183;CHEBI:57606;CHEBI:57948;CHEBI:58402,DrugBank=DB03088,SMPDB=PW_C000182,YMDB=YMDB00107,T3DB=T3D4270,FooDB=FDB006738;FDB014506;FDB030581,STOFF=STOFF_7957,BMDB=BMDB00267,Urine=HMDB0000267,Saliva=HMDB0000267;HMDB0000805,Feces=HMDB0000267,ECMDB=ECMDB00805,CSF=HMDB0000267,Serum=HMDB0000267,PubChem=5289118;439685;7405;499,PlantCyc=5-OXOPROLINE,UNPD=UNPD125310;UNPD161299;UNPD42473 128.03499:3175 129.03834:267 130.0417:53 128.03113:72 128.0311; C5H6NO3 Acetylleucine (isomer of 164)_165 0 0 0 685 2426 0 0 0 0 0 0 0 0 0 383 0 399 0 551 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-80 AT_Root_Neg 2426 3.38 172.0961 3.66 [M-H]- N-Acetylleucine-isomer A Top hit was used by considering unique masses. Annotated 3 Leucine and derivatives Amino acids 8 C8H15NO3 O=C(O)C(NC(=O)C)CC(C)C WXNXCEHXYPACJF-UHFFFAOYNA-N HMDB=HMDB0011756,ChEBI=CHEBI:17786;CHEBI:58270;CHEBI:94479,YMDB=YMDB00829,FooDB=FDB028426,BMDB=BMDB11756,Saliva=HMDB0011756,Feces=HMDB0011756 172.09607:685 173.09942:257 130.08789:40 172.10039:18 130.08789; C6H12NO2; O=C(O)C(N)CC(C)C 42.0125; C2H2O; O=CC Acetylleucine (isomer of 165)_164 0 0 0 0 0 0 0 0 0 0 0 584 0 328 1180 0 0 0 0 0 1188 0 0 531 0 0 0 0 0 0 0 NT_Root_Neg-113 NT_Root_Neg 1188 3.07 172.0969 3.81 [M-H]- N-Acetylleucine-isomer B Second hit was used by considering unique masses. Annotated 3 Leucine and derivatives Amino acids 8 C8H15NO3 O=C(O)C(NC(=O)C)CC(C)C WXNXCEHXYPACJF-UHFFFAOYNA-N HMDB=HMDB0011756,ChEBI=CHEBI:17786;CHEBI:58270;CHEBI:94479,YMDB=YMDB00829,FooDB=FDB028426,BMDB=BMDB11756,Saliva=HMDB0011756,Feces=HMDB0011756 172.09686:1188 173.10021:122 99.92126:19 130.08902:42 130.08789; C6H12NO2; O=C(O)C(N)CC(C)C 42.0125; C2H2O; O=CC Phenylalanine_143 5959 5105 953 1803 460 1563 2044 4437 8649 4404 2105 6273 3579 4052 9316 5942 1296 12781 844 4426 11432 420 1377 12392 2018 1543 9178 805 691 349 2428 MT_Root_Neg-120 MT_Root_Neg 12781 4.11 164.0708 2.32 [M-H]- Phenylalanine Standard confirmed Validated 1 Phenylalanine and derivatives Amino acids 9 C9H11NO2 O=C(O)C(N)CC1=CC=CC=C1 COLNVLDHVKWLRT-UHFFFAOYNA-N HMDB=HMDB0000159,KNApSAcK=C00001386,ChEBI=CHEBI:16998;CHEBI:17295;CHEBI:28044;CHEBI:32486;CHEBI:32487;CHEBI:32494;CHEBI:32495;CHEBI:32504;CHEBI:32505;CHEBI:57981;CHEBI:58095;CHEBI:76052,DrugBank=DB00120;DB02556,SMPDB=PW_C000104,YMDB=YMDB00304;YMDB00995,T3DB=T3D4366,FooDB=FDB004940;FDB013245;FDB014705,STOFF=STOFF_8691,BMDB=BMDB00159,Urine=HMDB0000159,Saliva=HMDB0000159,Feces=HMDB0000159,ECMDB=ECMDB00159;ECMDB20144,CSF=HMDB0000159,Serum=HMDB0000159,PubChem=6925665;71567;6140,PlantCyc=CPD-216;PHE,UNPD=UNPD26171;UNPD39371 164.07077:12781 165.07412:1378 166.07748:108 103.05494:20 104.05486:43 111.00631:22 147.04269:350 147.05238:63 148.0479:25 164.0739:216 17.03; NH3 loss Tyrosine (Not validated)_212 0 0 0 0 0 0 0 0 0 0 0 1137 1222 0 2722 817 10100 1554 1718 1089 0 0 872 2927 627 0 10669 648 0 969 9297 ST_Tuber_Neg-31 ST_Tuber_Neg 10669 4.03 180.0654 1.79 [M-H]- Tyrosine MS/MS confirmed, identified by positive Annotated 2 Tyrosine and derivatives Amino acids 9 C9H11NO3 O=C(O)C(N)CC1=CC=C(O)C=C1 OUYCCCASQSFEME-UHFFFAOYNA-N HMDB=HMDB0000158,KNApSAcK=C00001397,ChEBI=CHEBI:17895;CHEBI:18186;CHEBI:28479;CHEBI:32760;CHEBI:32761;CHEBI:32762;CHEBI:32773;CHEBI:32774;CHEBI:32775;CHEBI:32784;CHEBI:32785;CHEBI:32786;CHEBI:58315;CHEBI:58570,DrugBank=DB00135;DB03839,SMPDB=PW_C000103,YMDB=YMDB00364;YMDB00805,T3DB=T3D4371,FooDB=FDB000446,STOFF=STOFF_8573,BMDB=BMDB00158,Urine=HMDB0000158,Saliva=HMDB0000158,Feces=HMDB0000158,ECMDB=ECMDB00158,CSF=HMDB0000158,Serum=HMDB0000158,PubChem=6942100;4300518;6057,PlantCyc=TYR,UNPD=UNPD23045;UNPD50706 180.0654:10669 181.06875:999 182.07211:136 72.00668:18 93.03827:21 119.04773:19 120.05106:19 134.05675:18 163.03835:101 178.98083:27 180.06416:242 17.0258; NH3 loss Hydroxyphenylethanol + Pen _596 0 0 1198 0 0 0 0 0 0 327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7645 0 0 0 0 0 0 ST_LeafStem_Neg-183 ST_LeafStem_Neg 7645 3.88 299.1115 2.8 [M-H]- Tyrosol-Hex (Rhodioloside) Top hit was used by considering unique masses. Annotated 3 Alkyl benzyl hexosides Alkyl benzyl hexosides 14 C14H20O7 OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2(O) ILRCGYURZSFMEG-UHFFFAOYNA-N KNApSAcK=C00031274,ChEBI=CHEBI:9009,FooDB=FDB011795,NANPDB=NANPDB_3102;NANPDB_3117;NANPDB_3148;NANPDB_3164;NANPDB_3165;NANPDB_3166;NANPDB_3167,PubChem=159278,PlantCyc=CPD-13354,UNPD=UNPD101141;UNPD135410;UNPD81357 299.11148:7645 300.11483:1063 301.11819:210 59.01065:43 71.01302:50 89.02312:120 113.02442:26 119.03004:56 119.03551:46 119.04774:38 119.05437:20 143.04378:18 179.05305:46 299.11783:25 179.05305; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 119.03004; C4H7O4; OCC(O)C(O)CO 89.02312; C3H5O3; OCC(O)CO 210.09471; C11H14O4; 120.06478; C8H8O; OC1=CC=C(C=C1)CC 90.02993; C3H6O3; OCC(O)CO Benzyl alcohol + Hex-Pen_1015 0 0 0 0 0 0 0 0 0 0 0 0 6790 0 0 0 0 0 0 0 0 0 0 0 345 18824 0 0 0 0 0 LE_LeafStem_Neg-585 ST_Root_Neg 18824 4.27 401.1446 3.34 [M-H]- Benzyl alcohol-Hex-Pen (Icariside F2) Top hit was used. Annotated 3 Alkyl benzyl hexosides Alkyl benzyl hexosides 18 C18H26O10 OCC3(O)(COC(OCC2OC(OCC1=CC=CC=C1)C(O)C(O)C2(O))C3(O)) NJMQSVWMCODQIP-UHFFFAOYNA-N KNApSAcK=C00031877,FooDB=FDB007539,PubChem=14079045,PlantCyc=CPD-14739,UNPD=UNPD100773;UNPD128037;UNPD44842 401.14462:6790 402.14797:1243 403.15133:361 71.0135:20 83.01167:16 89.01537:18 89.02179:17 125.02368:23 131.02986:18 161.04494:39 178.02811:16 234.06464:16 251.09659:18 269.10434:22 270.10666:17 401.1474:178 269.1043; C13H17O6 161.04494; C6H9O5; OCC1OCC(O)C(O)C1(O) 132.04306; C5H8O4; OCC1OCC(O)C1(O) 108.0594; C7H8O; OCC1=CC=CC=C1 Benzyl alcohol + Hex-Pen_1201 0 0 0 0 0 0 0 0 0 0 0 0 3561 0 0 0 0 0 0 0 0 0 0 0 394 0 0 0 0 0 0 LE_LeafStem_Neg-699 LE_LeafStem_Neg 3561 3.55 447.1517 3.34 [M+FA-H]- Benzyl alcohol-Hex-Pen (Icariside F2) Annotated 3 Alkyl benzyl hexosides Alkyl benzyl hexosides 18 C18H26O10 OCC3(O)(COC(OCC2OC(OCC1=CC=CC=C1)C(O)C(O)C2(O))C3(O)) NJMQSVWMCODQIP-UHFFFAOYNA-N KNApSAcK=C00031877,FooDB=FDB007539,PubChem=14079045,PlantCyc=CPD-14739,UNPD=UNPD100773;UNPD128037;UNPD44842 447.15167:3561 448.15502:850 449.15838:231 97.02546:23 99.0088:16 101.02251:17 111.00845:20 119.03492:25 151.03473:16 162.04349:16 230.14499:17 269.10526:57 287.06641:16 304.00586:20 401.1452:289 402.15027:63 402.16318:31 403.15469:43 447.13876:24 447.15594:17 447.23822:16 269.1053; C13H17O6; OCC1OC(OCC2=CC=CC=C2)C(O)C(O)C1O 132.0399; C5H8O4; OCC1OCC(O)C1(O) Phenylethanol + Hex-Pen_1258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5664 691 1339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-985 MT_Flower_Neg 5664 3.75 461.1654 3.5 [M+FA-H]- Phenylethanol-Pen (Icariside D1) Second hit was used as the consideration of unique loss for the representative structure Annotated 3 Alkyl benzyl hexosides Alkyl benzyl hexosides 19 C19H28O10 OCC3(O)(COC(OCC2OC(OCCC1=CC=CC=C1)C(O)C(O)C2(O))C3(O)) GZSQKOFXMZDKPV-UHFFFAOYNA-N KNApSAcK=C00031876,FooDB=FDB020703,UNPD=UNPD187431;UNPD72458;UNPD7351 461.16541:5664 462.16876:1568 463.17212:251 101.02538:22 109.03062:19 113.02338:22 113.03166:21 116.07511:23 183.11537:18 230.07585:20 269.09695:40 269.10599:20 415.16129:478 416.14432:18 416.16766:55 416.18503:19 417.1543:18 435.07379:21 461.17157:187 269.1053; C13H17O6; OCC1OC(OCC2=CC=CC=C2)C(O)C(O)C1O 146.0553; C6H10O4; OC1COC(C)C(O)C1(O) Benzyl alcohol + Hex-Hex_1126 0 0 0 0 0 0 0 0 0 0 0 0 2003 1289 0 0 0 0 0 0 531 0 0 0 603 477 0 5885 0 0 0 ZM_Leaf_Neg-441 ZM_Leaf_Neg 5885 3.77 431.1551 3.08 [M-H]- Benzyl alcohol-Hex-Hex (Zizybeoside I) Top hit was used. Annotated 3 Alkyl benzyl hexosides Alkyl benzyl hexosides 19 C19H28O11 OCC3OC(OCC1=CC=CC=C1)C(OC2OC(CO)C(O)C(O)C2(O))C(O)C3(O) WKXRKKUZTXIFJY-UHFFFAOYNA-N HMDB=HMDB0034954,KNApSAcK=C00032551,ChEBI=CHEBI:81187,FooDB=FDB013548,UNPD=UNPD100860;UNPD36616;UNPD44825 431.15512:5885 432.15847:1380 433.16183:310 71.01456:40 73.02631:16 83.01384:18 99.00558:21 101.02173:116 119.03941:26 149.03911:16 159.04456:16 161.04353:151 161.05322:32 177.50075:21 179.05348:16 233.06847:17 245.06567:18 255.98082:16 269.09726:35 269.11102:65 316.00449:37 323.11636:18 431.13239:39 431.15332:340 431.25992:19 269.1043; C13H17O6 161.04353; C6H9O5; OCC1OCC(O)C(O)C1(O) 162.05606; C6H10O5; OCC1OCC(O)C(O)C1(O) 108.06749; C7H8O; OC=1C=CC(=CC=1)C Benzyl alcohol + Hex-Hex_1329 0 0 0 0 0 0 0 0 0 0 0 0 762 434 0 0 0 0 0 0 0 0 0 0 558 349 0 2086 0 0 0 ZM_Leaf_Neg-540 ZM_Leaf_Neg 2086 3.32 477.1596 3.08 [M+FA-H]- Benzyl alcohol-Hex-Hex (Zizybeoside I) The structure was used by considering unique masses, [M+FA-H]- of 1126 Annotated 3 Alkyl benzyl hexosides Alkyl benzyl hexosides 19 C19H28O11 OCC3OC(OCC1=CC=CC=C1)C(OC2OC(CO)C(O)C(O)C2(O))C(O)C3(O) WKXRKKUZTXIFJY-UHFFFAOYNA-N HMDB=HMDB0034954,KNApSAcK=C00032551,ChEBI=CHEBI:81187,FooDB=FDB013548,UNPD=UNPD100860;UNPD36616;UNPD44825 477.15964:2086 478.16299:757 479.16635:72 101.0219:27 101.02763:21 102.02439:20 149.04663:19 153.02148:17 159.0289:16 161.04257:17 390.01648:17 431.15497:241 431.17575:62 432.14075:16 432.16318:62 433.44376:23 459.96063:18 477.1731:29 161.04637; C6H9O5; OCC1OCC(O)C(O)C1(O) Maslinic acid_1296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 859 0 0 0 0 0 Maslinic acid ST_Root_Neg 859 2.93 471.34798 9.75 [M-H]- Maslinic acid RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Triterpenoids Triterpenoids 30 C30H48O4 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O MDZKJHQSJHYOHJ-UHFFFAOYNA-N HMDB=HMDB0002392,KNApSAcK=C00029493;C00029762;C00030742,ChEBI=CHEBI:66682;CHEBI:66683,FooDB=FDB006972;FDB013041,NANPDB=NANPDB_754,BMDB=BMDB02392,LipidMAPS=LMPR0106150030;LMPR0106180014,UNPD=UNPD102416;UNPD137415;UNPD139292;UNPD141723;UNPD151310;UNPD163302;UNPD34163;UNPD34556;UNPD56462;UNPD63466;UNPD68375;UNPD80851;UNPD84487;UNPD98499 170.98294:22 239.43553:30 278.40228:20 379.28427:20 407.33505:18 424.34158:21 425.68753:21 471.34686:4782 471.40634:19 alpha-Chaconine_2109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573 0 0 0 0 0 0 alpha-Chaconine ST_LeafStem_Neg 573 2.76 850.49583 5.01 [M-H]- alpha-Chaconine RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Steroidal saponins Steroidal saponins 45 C45H73NO14 CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O TYNQWWGVEGFKRU-UHFFFAOYNA-N HMDB=HMDB0039353,KNApSAcK=C00002242,ChEBI=CHEBI:10219,T3DB=T3D4050,FooDB=FDB018909,NANPDB=NANPDB_3816,PubChem=25244450,PlantCyc=CPD-9214,UNPD=UNPD11648;UNPD144080;UNPD68428 107.03516:21 119.03704:22 127.03696:28 131.03105:33 163.06174:24 179.0623:21 413.55441:28 560.35858:24 704.4093:19 704.43616:50 705.43109:20 705.45978:41 850.49048:624 alpha-Solanine_2125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454 0 0 0 0 0 0 alpha-Solanine ST_LeafStem_Neg 454 2.66 866.49074 4.96 [M-H]- alpha-Solanine RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Steroidal saponins Steroidal saponins 45 C45H73NO15 CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O ZGVSETXHNHBTRK-UHFFFAOYNA-N HMDB=HMDB0034202,KNApSAcK=C00002262,ChEBI=CHEBI:9188,T3DB=T3D4042,FooDB=FDB012500,NANPDB=NANPDB_3817,PubChem=25245960,PlantCyc=CPD-9211,UNPD=UNPD112151;UNPD141653;UNPD144591;UNPD42020 101.02328:72 114.71175:22 119.03463:18 143.02779:20 205.0695:33 205.07869:18 357.40652:24 558.37103:20 704.4455:135 705.41058:25 705.43866:125 705.46399:48 706.43604:23 720.44336:54 866.4826:615 866.51123:189 Gallic acid_158 0 0 0 0 0 0 0 0 0 359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gallic acid GU_LeafStem_Neg 359 2.56 169.01425 2.04 [M-H]- Gallic acid RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Gallic acids Phenolic glycosides 7 C7H6O5 OC(=O)C1=CC(O)=C(O)C(O)=C1 LNTHITQWFMADLM-UHFFFAOYSA-N HMDB=HMDB0005807,KNApSAcK=C00002647,ChEBI=CHEBI:16918;CHEBI:30778,YMDB=YMDB01323,FooDB=FDB000662,NANPDB=NANPDB_278;NANPDB_304;NANPDB_359;NANPDB_703;NANPDB_1220;NANPDB_1358;NANPDB_1374;NANPDB_1415;NANPDB_2228;NANPDB_2241;NANPDB_2319;NANPDB_2899;NANPDB_3004;NANPDB_3172;NANPDB_3519;NANPDB_3549;NANPDB_3900;NANPDB_4500;NANPDB_4846,Urine=HMDB0005807,Feces=HMDB0005807,ECMDB=ECMDB02260,Serum=HMDB0005807,PubChem=54675821;370,PlantCyc=CPD-183,UNPD=UNPD140949 81.03362:39 97.02914:24 107.01346:18 125.02283:1144 126.02262:43 127.02937:18 169.01292:768 Lariciresinol_872 0 0 0 0 0 0 0 0 0 446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lariciresinol GU_LeafStem_Neg 446 2.65 359.15001 4.96 [M-H]- Lariciresinol RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 7,9'-epoxylignans Lignols 20 C20H24O6 COC1=CC(CC2COC(C2CO)C2=CC(OC)=C(O)C=C2)=CC=C1O MHXCIKYXNYCMHY-UHFFFAOYNA-N KNApSAcK=C00000602;C00000603,ChEBI=CHEBI:67244;CHEBI:67246,FooDB=FDB011629;FDB012578;FDB030072,NANPDB=NANPDB_1480,PubChem=23815394;332427,PlantCyc=CPD-8908;CPD-8907,UNPD=UNPD171424;UNPD29649;UNPD37191;UNPD43010 122.03484:40 132.05737:31 143.05052:18 148.05038:20 158.03172:24 159.03802:64 159.04771:42 160.05124:667 161.05856:408 162.03088:20 163.03833:18 163.06589:18 173.05788:84 174.05806:23 174.0665:38 174.07407:33 175.07268:377 176.07751:129 177.0455:23 177.05377:34 178.06212:342 179.06267:32 179.07047:38 192.07408:200 193.08415:79 194.04695:23 224.09595:18 284.10336:36 312.13406:21 329.0965:21 329.13754:2609 329.16595:47 330.11914:40 330.14096:527 331.15073:104 331.17215:18 332.14294:21 358.12842:19 359.1492:62 Eleutheroside E_2037 0 0 0 0 0 0 0 0 0 0 0 0 418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eleutheroside E LE_LeafStem_Neg 418 2.62 787.26662 3.61 [M+FA-H]- Eleutheroside E RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Lignan glycosides Lignols 34 C34H46O18 COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 FFDULTAFAQRACT-UHFFFAOYNA-N HMDB=HMDB0036410,KNApSAcK=C00000723;C00030168,ChEBI=CHEBI:2375,FooDB=FDB015290;FDB018396;FDB020489,NANPDB=NANPDB_12,UNPD=UNPD115185;UNPD116539;UNPD157417;UNPD174460;UNPD38362;UNPD38620;UNPD211345;UNPD213874;UNPD221325 85.34591:25 85.35368:17 143.0351:18 153.04703:25 159.02809:33 161.03844:54 167.03976:32 168.39795:25 174.63914:20 181.04947:1035 182.04796:19 182.05608:57 183.05403:20 190.05513:19 212.63028:25 214.28848:24 215.4826:74 235.08891:21 242.20111:24 248.59644:17 262.26318:23 270.84314:25 282.69681:18 287.93417:20 297.43607:20 303.88083:22 308.7912:21 310.11456:16 338.04239:31 345.73746:20 356.13406:20 356.5202:33 365.96063:18 371.14386:52 371.17035:17 375.83347:16 387.1174:20 390.85651:19 391.16055:20 395.34271:21 401.17944:20 402.12238:161 402.1492:18 402.92679:16 402.97623:17 403.12427:16 403.14139:78 404.12033:16 408.7619:17 409.09479:25 417.11829:44 417.15463:16451 417.2052:47 417.90247:17 418.15826:3121 418.74045:21 419.15689:663 420.16711:32 420.18369:17 420.83502:16 421.18808:16 428.47186:18 429.98993:17 430.55835:21 437.98682:19 445.13721:43 476.14334:17 489.02594:17 493.4809:37 515.77948:47 516.1355:17 532.24799:18 559.82196:17 579.1427:18 579.20856:10090 579.31348:32 579.3858:17 580.16565:25 580.21185:3146 580.2547:60 581.21375:596 581.25079:128 582.21692:37 582.50385:20 583.19849:16 586.31506:18 601.09741:44 613.40204:18 650.39606:34 740.52002:33 741.25946:2127 741.34216:16 741.39789:16 742.26538:1065 743.25238:88 743.28107:52 744.27319:80 787.26831:1304 Biochanin A_508 0 0 0 0 0 884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Biochanin A GG_LeafStem_Neg 884 2.95 283.0612 7.61 [M-H]- Biochanin A RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 4'-O-methylisoflavones Isoflavone O-glycosides 16 C16H12O5 COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O WUADCCWRTIWANL-UHFFFAOYSA-N HMDB=HMDB0002338,KNApSAcK=C00002510,ChEBI=CHEBI:17574;CHEBI:58194,T3DB=T3D4886,FooDB=FDB012223;FDB018509;FDB030699,STOFF=STOFF_8523,BMDB=BMDB02338,LipidMAPS=LMPK12050229,Urine=HMDB0002338,Serum=HMDB0002338,PubChem=25203224;5280373,PlantCyc=BIOCHANIN-A,UNPD=UNPD73567 63.01993:32 64.99887:22 84.33158:22 91.01841:45 92.02186:34 104.02243:141 104.02713:164 106.0385:26 107.00497:22 107.01385:48 112.69342:24 115.64176:18 119.03597:19 123.004:20 128.02153:25 130.03943:25 132.02057:1300 133.02048:23 133.02753:36 134.03729:44 135.00676:165 142.03401:32 142.04684:36 143.04616:35 143.05403:20 147.00314:46 147.03642:18 150.6868:24 150.99763:55 151.00374:54 151.04761:38 152.00278:33 153.03047:24 154.03447:82 154.04353:76 154.04944:23 155.03638:28 155.05263:57 156.05051:49 160.10135:24 163.5079:19 164.00392:21 167.05019:595 169.02579:27 169.05157:25 170.04263:36 171.03641:23 172.05032:21 173.18196:20 179.04904:178 180.05074:20 180.06358:24 180.65549:30 182.03177:67 183.04398:369 184.04962:348 184.98135:18 185.02745:21 185.06215:21 192.10837:26 194.0314:46 195.04387:796 195.07748:28 195.75984:20 196.04921:327 196.43712:23 197.02859:19 197.05128:44 198.03659:141 199.03183:39 201.17603:22 204.54411:37 210.03055:223 210.57585:20 211.03838:2365 212.03816:424 212.04829:566 213.04573:40 214.05345:58 221.01927:20 222.01929:24 222.03531:81 223.03572:782 224.04352:704 224.42229:18 224.67802:27 225.01341:18 225.0399:25 225.04796:24 225.24089:18 226.02522:395 226.06213:22 227.03499:21 231.28864:29 233.58055:20 238.96169:28 239.0336:2526 239.07654:20 239.32422:20 240.03931:976 241.03424:49 241.04999:65 241.44556:22 241.92136:24 243.86374:20 250.02791:72 251.0327:18 251.19016:40 256.05307:27 267.02805:3033 267.93381:24 268.03552:15380 268.08124:19 268.12253:18 268.65839:19 269.0408:2474 269.1499:18 270.0264:26 270.04407:252 271.02649:18 271.05231:46 274.58209:33 280.72333:20 283.01364:20 283.05887:18254 283.0881:18 283.10477:185 283.14517:18 Daidzein-8-C-glucoside_1056 0 0 0 0 0 0 738 0 0 0 344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Daidzein-8-C-glucoside GG_Root_Neg 738 2.87 415.10346 3.27 [M-H]- Daidzein-8-C-glucoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Isoflavone C-glycosides Isoflavone C-glycosides 21 C21H20O9 OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1 HKEAFJYKMMKDOR-UHFFFAOYNA-N KNApSAcK=C00006094,ChEBI=CHEBI:8633,FooDB=FDB029976,LipidMAPS=LMPK12050005,UNPD=UNPD49450;UNPD57205;UNPD87538 59.32944:20 71.01076:25 93.02908:29 116.03325:21 117.02827:27 117.03331:19 127.65416:53 133.02608:60 133.03291:22 145.03317:26 149.02298:72 157.71141:24 157.8996:26 159.83072:21 164.0416:20 180.06221:21 185.02646:23 192.04404:27 193.05283:43 193.06705:78 195.03854:21 196.04193:18 197.62747:21 200.03903:26 204.06396:29 205.06438:45 205.42216:23 208.04559:26 208.05455:28 209.00238:40 209.06549:51 209.07352:45 210.06493:42 210.95551:24 211.07301:93 212.04849:25 217.43005:30 220.04585:37 220.05585:62 220.36696:19 221.06436:76 222.06526:124 223.0363:102 223.06351:93 223.0795:125 224.04228:73 224.05681:115 224.077:44 225.05051:64 228.99446:26 235.07837:20 236.04953:42 237.05524:138 238.0569:72 239.06335:67 239.0741:65 240.04083:24 240.06714:18 240.08183:66 243.89034:23 248.43068:18 249.05583:24 250.06279:18 250.6926:21 251.77698:20 252.04184:35 253.05051:346 254.05743:20 257.23404:19 259.07587:18 261.5943:18 263.06824:28 264.03592:23 264.05334:30 265.03583:22 265.052:143 266.04321:25 266.06635:20 266.94177:18 267.06491:10216 267.1109:18 267.38632:24 268.06882:1620 268.44031:23 268.97556:18 269.07239:93 269.08621:55 276.50119:19 277.04852:1171 277.94388:26 278.05005:121 278.06119:172 279.05841:184 279.06995:117 279.7767:25 283.05521:19 284.0726:20 290.74567:23 291.05743:19 291.07504:23 292.06918:27 293.04288:116 293.13736:23 294.85791:22 295.01257:50 295.06061:7509 295.09164:34 295.58884:18 296.0336:19 296.0632:1555 297.05795:222 297.07483:57 298.06149:25 303.06958:27 305.07162:23 307.05402:146 307.06482:170 307.08429:30 308.05087:19 308.06192:51 309.07352:41 312.05362:18 316.09125:20 319.05191:43 321.06866:32 323.04517:51 323.09109:18 325.06525:132 325.08145:118 326.05972:20 326.09052:30 327.67834:21 333.06763:23 337.08182:25 349.05984:21 352.10104:24 359.04321:25 361.07288:48 367.85205:23 374.01593:28 398.08289:18 398.62158:21 407.49759:20 409.133:25 413.98383:19 415.0542:36 415.10254:12103 415.15454:50 1-Isothiocyanato-4-(methylsulfinyl)-butane_184 0 0 0 0 361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Isothiocyanato-4-(methylsulfinyl)-butane AT_Root_Neg 361 2.56 176.02093 3.7 [M-H]- 1-Isothiocyanato-4-(methylsulfinyl)-butane RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Sulfoxides Glucosinolate breakdown metabolites 6 C6H11NOS2 CS(=O)CCCCN=C=S SUVMJBTUFCVSAD-UHFFFAOYNA-N HMDB=HMDB0005792,KNApSAcK=C00050239,ChEBI=CHEBI:47807;CHEBI:47808;CHEBI:47809,FooDB=FDB012608;FDB012609,BMDB=BMDB05792,Urine=HMDB0005792,Serum=HMDB0005792,PubChem=5350,UNPD=UNPD177251 112.02596:112 113.02395:41 113.03277:54 176.02054:24 Kaempferol-4'-methyl ether_592 0 0 0 0 0 845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kaempferol-4'-methyl ether GG_LeafStem_Neg 845 2.93 299.05611 7.55 [M-H]- Kaempferol-4'-methyl ether RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonols Flavonol O-glycosides 16 C16H12O6 COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 SQFSKOYWJBQGKQ-UHFFFAOYSA-N HMDB=HMDB0037441,KNApSAcK=C00001060,ChEBI=CHEBI:6099;CHEBI:58925,FooDB=FDB016499;FDB016500,LipidMAPS=LMPK12110563,PubChem=25201489;5281666,PlantCyc=CPD-7252,UNPD=UNPD95813 63.02275:53 63.02823:38 83.01162:98 83.01566:31 84.01012:22 91.01846:29 92.02744:44 94.00087:33 99.20182:25 104.02457:82 106.99229:30 107.01263:588 108.01836:72 109.01854:21 118.26627:37 119.01585:45 120.02139:251 121.9952:26 122.00111:19 130.03822:36 130.04414:16 132.02045:344 134.02875:27 135.00926:26 136.01506:205 140.28018:36 141.03712:24 141.19778:28 143.05597:28 149.99382:137 150.98801:32 151.0022:1513 152.00291:79 153.01228:29 155.05383:46 156.04477:22 156.05806:50 157.03386:19 157.05951:26 161.40981:34 162.94615:22 163.00102:288 164.00938:571 166.01956:30 167.2571:22 167.65756:35 172.04611:25 173.91812:29 176.2599:22 177.01135:23 183.04533:240 184.04291:24 184.05113:43 187.04216:21 187.68684:20 189.01686:23 191.0015:24 191.90276:24 195.03127:23 195.04524:28 199.04228:27 199.20659:20 200.04582:140 207.10744:18 210.03101:62 211.02797:26 211.03703:45 211.04555:76 212.05435:29 213.02344:18 213.04291:22 217.01811:24 219.05043:31 222.03928:20 223.04826:30 227.03714:319 227.55858:21 228.04297:91 229.0553:31 238.03062:18 239.0374:20 240.04227:35 253.02403:27 255.02777:218 256.02399:21 256.0358:30 279.11908:18 279.70709:22 282.7023:22 282.78217:23 283.02545:111 284.03198:7962 284.29941:33 285.0369:1117 286.03046:53 286.04044:172 286.05115:65 286.9715:18 287.67551:27 296.94861:50 299.0556:8754 Gossypetin-8-glucoside_1337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gossypetin-8-C-glucoside MT_Flower_Neg 457 2.66 479.08311 4.65 [M-H]- Gossypetin-8-glucoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonol O-glycosides-Flavonol+5O Flavonol O-glycosides 21 C21H20O13 OCC1OC(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O SJRXVLUZMMDCNG-UHFFFAOYNA-N KNApSAcK=C00005690,ChEBI=CHEBI:5525,LipidMAPS=LMPK12113198,UNPD=UNPD101251 82.00337:39 127.00287:23 164.98215:22 165.98642:18 166.99927:33 181.90967:25 194.98245:23 194.99385:43 227.04008:23 237.0101:24 272.01807:18 273.0433:31 299.03137:39 301.03174:21 314.00739:32 316.02716:24 317.02765:471 318.03702:65 479.07349:53 Syringetin-3-O-glucoside_1410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Syringetin-3-O-galactoside MT_Flower_Neg 846 2.93 507.11441 4.33 [M-H]- Syringetin-3-O-glucoside RT is correct, but MS/MS is not observed Validated 1 Flavonol O-glycosides-Flavonol+3O+2MeO Flavonol O-glycosides 23 C23H24O13 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC=3C=C(O)C=C(O)C2=3)C=4C=C(OC)C(O)=C(OC)C=4 JMFWYRWPJVEZPV-UHFFFAOYNA-N KNApSAcK=C00005776;C00005777,LipidMAPS=LMPK12112488,UNPD=UNPD101147;UNPD178751;UNPD3558;UNPD225231 151.00108:21 153.01828:21 164.01353:24 214.01204:26 233.00081:27 241.00595:22 242.02168:20 243.02315:47 258.02353:74 269.00516:21 272.02725:29 273.02771:38 273.04276:119 274.0101:23 274.04587:23 286.01303:55 287.05179:23 288.06973:31 289.04739:22 301.0293:58 301.03885:23 301.08051:23 302.04419:43 315.04639:27 316.04709:20 316.05884:38 317.02307:20 330.00446:18 330.03513:20 344.04129:171 344.05557:180 345.05792:205 359.08612:41 479.13342:26 507.11612:761 isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside)_1767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside) MT_Flower_Neg 577 2.76 639.15667 3.23 [M-H]- isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside) RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonoid-3-O-glycosides Flavonol O-glycosides 28 C28H32O17 COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 VKVBSQRURLRCHO-UHFFFAOYNA-N HMDB=HMDB0037374,KNApSAcK=C00005560;C00005561,FooDB=FDB016410,LipidMAPS=LMPK12112324;LMPK12112344,UNPD=UNPD157299;UNPD90316;UNPD230364 59.01384:20 80.26408:19 150.9994:22 167.48669:30 178.99396:20 200.95668:21 242.00739:25 243.03236:45 246.86517:23 255.02299:27 270.01312:82 285.03876:58 285.05023:25 287.39856:20 292.83847:33 295.02502:20 298.00375:26 299.01865:171 300.02576:168 303.06561:20 306.84302:22 311.04114:27 313.03296:1699 313.29178:19 314.03983:683 314.96237:20 315.04813:2486 315.10294:28 316.05414:430 317.05185:29 320.12299:20 322.05484:18 328.05753:18 329.0571:39 356.05576:47 357.05786:140 359.07294:52 368.10052:25 374.80002:24 379.07767:23 381.05075:46 402.07068:26 413.27902:22 442.07938:23 461.08191:124 461.89111:18 462.05118:23 462.07407:23 476.09122:480 477.10156:2901 478.10541:716 479.10052:109 479.11526:69 490.09839:18 491.06525:35 504.21948:18 514.98004:24 519.11737:140 520.10248:75 520.12695:105 521.12732:23 549.11713:18 611.11554:33 625.63184:24 626.69586:35 631.56604:20 636.91547:26 638.73187:25 639.15497:3890 Kaempferol-3-O-robinoside-7-O-rhamnoside_1967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344 0 0 0 0 0 0 0 0 0 Kaempferol-3-O-robinoside-7-O-rhamnoside OP_Root_Neg 344 2.54 739.2091 3.58 [M-H]- Kaempferol-3-O-robinoside-7-O-rhamnoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonoid-7-O-glycosides Flavonol O-glycosides 33 C33H40O19 CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(OC5OC(C)C(O)C(O)C5O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O PEFASEPMJYRQBW-UHFFFAOYNA-N KNApSAcK=C00005226;C00005240,ChEBI=CHEBI:8878,FooDB=FDB002528;FDB005906;FDB006528,NANPDB=NANPDB_161,LipidMAPS=LMPK12111685;LMPK12111768,UNPD=UNPD152601;UNPD163423;UNPD185785;UNPD195005;UNPD202704;UNPD38768;UNPD42007;UNPD46639;UNPD62965;UNPD91043 151.00261:106 176.03699:30 178.99867:85 239.0228:32 241.05551:20 251.07445:29 255.06728:28 256.82455:31 263.48819:20 276.50531:20 281.13062:18 283.01456:151 283.02707:285 284.00906:92 284.03275:1482 284.47775:19 285.02335:183 285.03955:1575 286.03674:177 286.04593:71 287.04724:31 307.26202:21 323.05475:29 327.05194:167 351.0369:18 357.05737:58 393.07227:20 400.90427:23 430.08005:178 430.09018:345 431.07437:20 431.09006:103 431.11069:127 441.34006:18 447.08563:20 456.65811:33 493.77063:18 516.79352:26 539.1001:23 584.46045:21 592.06989:18 593.15021:7656 593.45526:20 594.15265:2349 594.19635:19 594.9292:31 595.07538:24 595.15363:648 595.18542:50 596.04474:20 596.13306:72 596.15942:109 596.18018:24 596.47662:18 617.71692:24 624.84924:19 651.4903:34 712.00122:19 737.95746:24 738.65436:18 739.04547:19 739.13507:22 739.20813:7903 739.25977:59 739.30487:20 7,4'-Dihydroxyflavone_411 0 0 0 0 0 320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Chrysin GG_LeafStem_Neg 320 2.51 253.05063 7.38 [M-H]- 7,4'-Dihydroxyflavone RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavones Flavone O-glycosides 15 C15H10O4 O=C1C=C(OC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3 LCAWNFIFMLXZPQ-UHFFFAOYSA-N KNApSAcK=C00003800,ChEBI=CHEBI:29503,FooDB=FDB001536,LipidMAPS=LMPK12110035,PubChem=5282073,UNPD=UNPD164445 63.02303:249 77.03755:19 77.04677:22 83.01196:27 84.01503:23 89.00434:175 95.01373:27 95.39523:20 96.72433:19 101.03439:46 101.0402:132 102.04258:50 106.97005:35 107.0121:525 107.02216:53 108.01069:21 115.05708:88 117.03735:22 119.05026:530 120.04752:20 121.02991:18 123.52264:21 123.57468:23 125.04094:39 127.0511:29 139.05556:81 139.17856:24 141.03065:21 143.05083:1462 143.97911:20 144.05112:69 144.06097:29 145.02904:758 146.03357:31 147.04045:21 148.01788:86 148.03065:26 148.75906:23 149.42012:26 150.15155:20 150.72658:21 151.00273:360 151.05084:31 151.05626:20 152.06317:27 153.06538:161 153.07539:94 155.04245:21 155.04938:80 156.05501:22 157.06717:72 159.30957:27 159.41348:21 165.07265:267 165.07884:77 165.18369:21 165.45175:23 166.07108:55 167.04202:94 167.0477:197 168.05167:22 168.05962:21 169.05951:30 169.07277:43 178.83292:34 179.66209:28 180.05772:339 181.06409:410 181.0724:125 182.06544:30 182.07256:63 183.04378:111 184.04167:39 185.06058:250 186.06039:26 187.03687:73 187.04691:62 187.06175:25 188.03987:66 193.44695:24 195.0493:23 197.06071:51 198.47122:38 199.61549:21 200.02084:21 208.04367:32 208.05954:60 209.06:961 209.97473:19 209.98984:23 210.05463:18 210.06671:199 210.17038:27 211.04008:400 211.06082:20 212.03366:19 214.79655:30 224.05818:19 225.05258:19 225.06378:29 225.54115:30 226.05064:22 228.66566:21 248.84747:28 249.0155:25 251.04617:50 252.99548:20 253.04999:25800 253.09486:505 253.22868:30 253.24066:51 Apigenin-7-O-glucoside_1119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Apigenin-7-O-glucoside MT_LeafStem_Neg 764 2.88 431.09837 4.45 [M-H]- Apigenin-7-O-glucoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonoid-7-O-glycosides Flavone O-glycosides 21 C21H20O10 OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O KMOUJOKENFFTPU-UHFFFAOYNA-N HMDB=HMDB0037340,KNApSAcK=C00001017;C00004143,ChEBI=CHEBI:16778;CHEBI:77722;CHEBI:132818,FooDB=FDB003911;FDB016362;FDB020153,NANPDB=NANPDB_7;NANPDB_818;NANPDB_1851;NANPDB_2236;NANPDB_2237;NANPDB_2440;NANPDB_4242;NANPDB_4650;NANPDB_4657;NANPDB_4664;NANPDB_4670;NANPDB_4676;NANPDB_5110;NANPDB_5140;NANPDB_5167;NANPDB_5273;NANPDB_5477;NANPDB_5593;NANPDB_5659;NANPDB_5717;NANPDB_5860;NANPDB_5885;NANPDB_5893;NANPDB_5901;NANPDB_5908;NANPDB_5913;NANPDB_5920;NANPDB_6043;NANPDB_6126;NANPDB_6136;NANPDB_6301;NANPDB_6302,LipidMAPS=LMPK12110336;LMPK12110343,PubChem=5280704,PlantCyc=APIGENIN-7-O-BETA-D-GLUCOSIDE,UNPD=UNPD107039;UNPD112511;UNPD43826;UNPD70620;UNPD76301;UNPD78406;UNPD87781;UNPD88028;UNPD94986;UNPD229433 63.02023:26 63.02501:36 74.53693:25 83.01566:39 105.03313:20 105.95352:31 107.00565:28 107.01077:23 117.03478:24 120.34406:32 123.00414:57 131.04778:18 147.01363:18 149.02061:48 149.99251:49 150.9964:30 151.00644:124 157.89119:20 161.01964:20 161.29399:34 163.03383:24 167.05214:39 171.04556:24 172.04337:33 172.05547:27 181.05746:28 183.04515:33 184.05313:22 188.32538:18 191.03285:32 193.02609:18 195.04968:25 195.6669:24 196.05081:39 196.0596:19 200.05035:22 203.40794:20 211.02654:19 211.03638:87 211.0443:57 212.04376:25 212.05481:23 223.03841:27 224.0415:28 225.04955:26 234.79314:18 238.03421:30 239.01505:70 239.02727:103 239.04584:51 240.03775:425 241.03679:20 241.04558:21 242.18222:18 243.39418:22 245.37929:27 248.21294:24 256.8634:29 267.02658:163 267.0369:42 267.65259:25 268.00165:27 268.03641:9229 268.16553:19 268.45816:22 268.95819:59 269.0423:5116 269.43539:19 270.03662:177 270.04773:416 271.03802:19 271.05698:54 274.90518:33 275.82019:20 281.03571:26 282.04053:18 283.06467:18 311.05392:130 312.06052:24 313.04837:42 317.62213:28 319.67004:24 334.96509:20 341.06:25 341.0723:63 353.06955:53 421.36505:33 431.04239:26 431.09644:12631 431.14108:71 431.15451:29 Acacetin-7-O-rutinoside_1620 0 0 0 0 0 0 0 0 0 0 489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acacetin-7-O-rutinoside GU_Root_Neg 489 2.69 591.17193 5.2 [M-H]- Acacetin-7-O-rutinoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonoid-7-O-glycosides Flavone O-glycosides 28 C28H32O14 COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O YFVGIJBUXMQFOF-UHFFFAOYNA-N KNApSAcK=C00004205;C00037433,ChEBI=CHEBI:92455,FooDB=FDB002767,NANPDB=NANPDB_816;NANPDB_1630;NANPDB_1890,LipidMAPS=LMPK12110449,UNPD=UNPD113999;UNPD170540;UNPD28457 139.04327:20 185.66359:34 239.03091:25 260.18631:24 268.03558:821 269.039:126 270.05286:20 283.06082:6059 283.13458:25 284.06476:980 285.05701:36 285.06741:96 285.08377:20 286.07379:21 301.06458:18 305.07605:27 403.68277:18 591.15222:55 591.17462:177 Acacetin-7-O-neohesperidoside_1757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619 0 0 0 0 0 0 0 0 0 Acacetin-7-O-neohesperidoside OP_Root_Neg 619 2.79 637.17741 5.27 [M+FA-H]- Acacetin-7-O-neohesperidoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonoid-7-O-glycosides Flavone O-glycosides 28 C28H32O14 COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C=C2O MLWDGPFGTFOLRJ-UHFFFAOYNA-N KNApSAcK=C00004206,LipidMAPS=LMPK12110450,UNPD=UNPD129467;UNPD166815 79.45294:21 101.02327:27 103.04105:30 111.47506:33 112.01848:27 115.24328:19 131.03801:50 143.0287:18 164.06201:28 183.14984:23 193.10941:26 248.0392:23 267.0766:27 268.03128:135 268.04419:47 269.0444:51 270.03134:24 283.05884:3622 284.06091:517 285.05585:95 285.07382:59 286.0676:20 296.07913:24 297.08109:43 309.06494:23 325.05695:25 325.07864:23 326.07486:25 352.09018:30 369.45477:20 375.36237:29 405.71548:20 407.60745:26 429.12106:29 446.12521:25 471.13483:30 591.1712:2052 591.21448:23 592.17786:536 593.17029:59 593.18414:125 594.185:18 637.15308:79 637.17981:160 Diosmetin-7-O-rutinoside_1670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555 0 0 0 0 0 0 0 0 Diosmetin-7-O-rutinoside OS_LeafStem_Neg 555 2.74 607.16684 4.41 [M-H]- Diosmetin-7-O-rutinoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonoid-7-O-glycosides Flavone O-glycosides 28 C28H32O15 COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O GZSOSUNBTXMUFQ-UHFFFAOYNA-N HMDB=HMDB0029548,KNApSAcK=C00004362,ChEBI=CHEBI:4631,DrugBank=DB08995,FooDB=FDB000693,STOFF=STOFF_3204,LipidMAPS=LMPK12110814,UNPD=UNPD128155;UNPD152818;UNPD6331;UNPD213041 154.82448:29 154.98378:23 198.07175:35 202.55618:22 210.30081:25 255.4346:19 256.04715:23 279.09857:20 283.05255:20 284.03076:3213 284.71832:29 285.03262:396 286.04221:49 287.03766:18 287.60831:60 291.61288:32 299.05582:9826 299.1261:18 299.94937:19 300.05746:1560 301.05685:206 301.07089:124 303.05902:27 308.95926:30 323.61359:74 326.02881:18 327.05292:28 341.07904:18 366.75937:25 402.73636:19 607.07117:27 607.16833:4311 Hesperetin_602 0 0 0 0 0 0 0 0 0 0 0 0 0 462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hesperetin LE_Ripe_Neg 462 2.66 301.07176 6.17 [M-H]- Hesperetin RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 4'-O-methylated flavonoids Flavanone O-glycosides 16 C16H14O6 COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2O AIONOLUJZLIMTK-UHFFFAOYNA-N HMDB=HMDB0005782;HMDB0030746,KNApSAcK=C00000968,ChEBI=CHEBI:28230;CHEBI:61249;CHEBI:95167,DrugBank=DB01094,FooDB=FDB002676;FDB002677,BMDB=BMDB05782,LipidMAPS=LMPK12140003,Urine=HMDB0005782,Feces=HMDB0005782,Serum=HMDB0005782,PubChem=49859576;72281,PlantCyc=CPD-7072,UNPD=UNPD21499;UNPD45738 65.00322:51 66.0024:23 72.18081:23 72.69151:27 74.24355:18 80.02338:22 80.03028:23 83.00745:69 83.01257:206 84.01518:22 94.00335:48 94.07324:20 107.01247:296 108.01016:20 108.01944:483 108.99016:30 108.99575:21 115.05348:25 120.0224:29 121.0266:29 122.00169:35 124.0079:24 125.0229:789 126.02488:48 126.03143:25 127.90752:40 129.032:18 133.02692:66 134.03624:718 135.03716:76 135.04439:108 136.01575:1218 136.0437:21 137.01987:150 138.34116:42 139.02177:18 145.03464:33 146.03363:57 148.0471:37 148.05576:34 149.05978:110 150.02461:27 151.00237:1299 151.99673:18 152.00795:73 152.01376:60 153.00964:64 154.03528:41 158.03691:289 159.03285:45 159.04282:23 160.01953:25 161.03084:53 164.00919:2810 165.0025:23 165.01477:212 165.02167:79 166.01451:23 167.04883:20 168.05078:25 170.03302:33 170.06017:20 171.03397:20 172.04901:167 172.05522:44 173.02109:149 173.05869:333 173.24638:18 174.01355:23 174.03009:820 175.03841:206 176.04301:62 177.01503:20 178.01907:25 181.02979:20 182.03712:21 183.05243:32 184.05194:29 185.00359:24 185.02206:152 185.05708:24 186.06387:91 186.07391:37 187.03674:101 187.04579:22 188.03706:61 188.04617:90 188.06184:48 193.06883:19 195.04529:21 196.04852:21 197.06042:45 198.02995:70 199.03719:578 200.0098:82 200.04312:213 200.0533:75 200.48169:18 201.0162:601 201.04132:20 201.04919:34 201.05634:21 202.01964:74 202.03046:69 203.01251:28 203.02576:81 204.03418:29 211.05389:20 213.05244:190 214.01749:21 214.06445:123 215.03412:305 215.06001:97 215.07068:57 215.07977:22 216.03143:47 216.04059:101 216.0639:21 217.03641:92 217.04968:149 218.05061:110 224.03911:51 224.05109:85 225.04913:22 226.06499:62 227.03291:219 227.04626:121 228.02498:26 228.04099:49 230.05087:25 231.06404:18 233.06503:39 233.08284:109 239.06871:61 240.03749:172 241.03331:44 241.05298:407 242.03033:27 242.05408:1183 243.03357:161 243.05518:196 244.06134:36 244.74898:21 256.0658:29 257.03635:43 257.08139:494 258.05093:457 258.07578:60 258.09128:43 259.05402:116 259.09189:20 266.31552:23 267.03189:100 268.03421:102 269.03061:22 269.0466:21 271.47244:22 283.05881:555 284.06958:28 285.02319:35 285.04367:181 286.03906:438 286.04816:1214 286.33289:18 287.05048:369 287.07245:20 288.05142:48 296.85974:20 301.07095:10243 301.11145:19 Caffeyl alcohol_148 541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Caffeyl alcohol AC_Bulb_Neg 541 2.73 165.05572 3.18 [M-H]- Caffeyl alcohol RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Cinnamyl alcohols Cinnamic acid and derivatives 9 C9H10O3 OCC=CC1=CC=C(O)C(O)=C1 ZCKDCRKBURQZPT-UHFFFAOYSA-N HMDB=HMDB0141765,KNApSAcK=C00007310,ChEBI=CHEBI:31334;CHEBI:86071,PubChem=5282096,UNPD=UNPD112387;UNPD124031 70.93232:18 101.03785:334 117.58766:24 119.0481:99 129.03304:1124 130.03954:103 131.04704:22 136.04202:21 146.03532:82 146.04996:31 147.04501:1538 148.04558:100 148.05135:121 149.05479:20 163.0414:43 165.05424:1255 p-Coumaraldehyde_92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607 0 0 0 0 0 0 0 0 0 0 0 0 0 p-Coumaraldehyde MT_Root_Neg 607 2.78 147.04515 4.52 [M-H]- p-Coumaraldehyde RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Cinnamaldehydes Cinnamic acid and derivatives 9 C9H8O2 OC1=CC=C(C=CC=O)C=C1 CJXMVKYNVIGQBS-UHFFFAOYSA-N HMDB=HMDB0040986;HMDB0135648,KNApSAcK=C00031014;C00031422,ChEBI=CHEBI:28353,FooDB=FDB020845,PubChem=641301,PlantCyc=COUMARALDEHYDE,UNPD=UNPD453;UNPD226633 93.03246:27 101.03114:18 101.03831:18 119.04928:181 129.0318:42 137.76219:18 146.03711:20 147.0434:9336 Okanin-4'-O-glucoside_1207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366 0 0 Okanin-4'-O-glucoside ZM_Root_Neg 366 2.56 449.10894 4.08 [M-H]- Okanin-4'-O-glucoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonoid O-glycosides Chalcones 21 C21H22O11 OCC1OC(OC2=C(O)C(O)=C(C=C2)C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O XGEYXJDOVMEJNG-UHFFFAOYNA-N KNApSAcK=C00007893,LipidMAPS=LMPK12120156,UNPD=UNPD100131;UNPD18718;UNPD64235;UNPD218095 107.01117:46 107.0171:21 115.22482:20 123.00641:129 134.03337:32 135.04326:3106 136.04626:344 137.04987:19 145.02071:18 145.0287:58 149.98755:49 149.99486:62 150.84015:20 151.00169:3120 151.27136:18 152.00084:104 152.00859:57 153.0209:27 161.02148:68 162.03069:18 163.00194:25 168.00134:18 169.0119:170 171.01762:22 171.04852:20 171.90981:20 177.01843:27 191.02281:26 193.01718:20 213.04926:22 214.05339:20 217.14659:20 217.78391:26 241.04601:86 241.05487:40 243.05841:28 244.06934:31 252.99843:18 253.03583:18 267.02994:23 268.034:39 268.04523:107 269.04486:447 270.04456:55 270.05637:73 285.03522:52 285.04581:175 286.04153:80 286.05441:67 287.05511:4073 287.12857:20 288.05869:811 289.06271:71 290.00641:21 309.36389:20 313.04556:78 313.06281:96 314.05844:28 358.10034:30 367.68176:27 396.32233:28 402.9794:34 419.63663:21 431.10242:408 432.10593:114 433.10556:26 447.09119:23 448.08057:27 448.10138:22 448.11679:36 449.10825:3518 Phloretin-2'-O-glucoside_1151 0 0 0 0 0 398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phloretin-2'-O-glucoside GG_LeafStem_Neg 398 2.6 435.12967 4.73 [M-H]- Phloretin-2'-O-glucoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Flavonoid O-glycosides Chalcones 21 C21H24O10 OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O IOUVKUPGCMBWBT-UHFFFAOYNA-N HMDB=HMDB0036634,KNApSAcK=C00000990,ChEBI=CHEBI:8113,FooDB=FDB006826;FDB015554,STOFF=STOFF_1023,LipidMAPS=LMPK12120517,PubChem=46926173,PlantCyc=CPD-12447,UNPD=UNPD159414;UNPD30048 79.05347:18 81.03207:76 83.00857:18 93.02972:123 109.02239:26 111.04469:27 113.73501:20 119.04777:343 120.05283:30 123.04327:735 124.01664:36 124.04488:28 124.05344:82 125.02169:472 126.03017:20 132.04713:22 135.04362:24 135.93068:19 138.03528:20 139.03477:20 139.37184:19 149.01755:143 149.02507:54 151.00175:48 151.01019:31 152.00024:24 153.01189:25 167.03305:4310 168.03752:537 169.03369:39 169.06323:19 176.0921:18 179.0338:468 180.03282:19 181.04553:22 185.07214:25 187.06999:44 189.0553:132 189.07866:27 191.03355:84 206.75591:30 207.42146:23 208.32585:29 210.3914:26 230.08199:28 233.03334:21 251.04788:20 253.99429:27 255.05626:63 255.06813:57 273.07446:9531 273.24832:28 274.07849:1547 275.07425:62 275.08304:125 277.36966:18 316.08994:29 355.94037:20 395.88974:33 418.12476:18 434.89996:21 435.1239:594 435.21826:20 Ellipticine_384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 560 0 0 0 0 0 0 0 0 0 0 Ellipticine NT_Root_Neg 560 2.75 245.10842 4.92 [M-H]- Ellipticine RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Carbazoles Carbolines 17 C17H14N2 CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1 CTSPAMFJBXKSOY-UHFFFAOYSA-N KNApSAcK=C00001716,ChEBI=CHEBI:4776,UNPD=UNPD12934 134.19458:19 231.08157:22 240.95485:20 243.87717:25 245.10995:854 Cyanidin-3-O-galactoside_1192 0 0 0 0 0 524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 983 0 0 0 Cyanidin-3-O-galactoside ZM_Leaf_Neg 983 2.99 447.09274 2.85 [M-2H]- Cyanidin-3-O-galactoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Anthocyanidin-3-O-glycosides Anthocyanidin O-glycosides 21 C21H21O11 OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O RKWHWFONKJEUEF-UHFFFAOYNA-O HMDB=HMDB0030684;HMDB0037977;HMDB0125126,KNApSAcK=C00002374;C00006652,ChEBI=CHEBI:27475;CHEBI:28426;CHEBI:61318;CHEBI:71515;CHEBI:77857;CHEBI:77935,FooDB=FDB002603;FDB007414;FDB017159;FDB030759,LipidMAPS=LMPK12010095;LMPK12010110,Urine=HMDB0030684;HMDB0037977,Serum=HMDB0037977,PubChem=441667,PlantCyc=CPD1F-766,UNPD=UNPD12647;UNPD160930;UNPD176358;UNPD185190;UNPD24060;UNPD28849;UNPD40209;UNPD55924 75.01157:19 109.02976:21 125.02102:20 125.02546:52 126.03072:38 147.00734:18 164.02254:45 175.00316:24 175.04129:38 195.04218:22 196.05333:20 200.01637:23 211.0387:87 214.04982:41 217.04878:79 226.04741:21 227.02779:40 240.03723:76 240.05145:25 241.04562:22 255.03169:154 256.03351:120 256.08286:30 257.04938:20 273.06946:30 275.4787:18 283.02316:42 284.03293:1193 284.96838:19 285.03555:347 286.03915:101 299.05209:25 299.06644:44 321.05893:28 326.03094:33 357.66391:43 399.79361:19 429.07687:18 429.09583:21 447.0946:686 Peonidin-3-O-glucoside_1251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339 0 0 0 0 0 Peonidin-3-O-glucoside ST_Root_Neg 339 2.53 461.10839 3.2 [M-2H]- Peonidin-3-O-glucoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Anthocyanidin-3-O-glycosides Anthocyanidin O-glycosides 22 C22H23O11 COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 ZZWPMFROUHHAKY-UHFFFAOYNA-O HMDB=HMDB0013689;HMDB0125116,KNApSAcK=C00006680;C00006681,ChEBI=CHEBI:74793,YMDB=YMDB01766,FooDB=FDB017307;FDB017308;FDB029816,LipidMAPS=LMPK12010229;LMPK12010233,Urine=HMDB0013689,Serum=HMDB0013689,PubChem=443654,UNPD=UNPD133484;UNPD14895;UNPD20047;UNPD90232 162.33859:30 172.04755:18 183.04611:19 203.073:33 210.0321:29 210.23584:25 211.0396:47 212.00395:21 227.03708:68 239.03351:23 240.05067:18 244.07364:20 255.02206:132 255.03008:49 256.02386:50 256.03394:25 256.05377:27 272.06876:33 283.02637:464 283.05688:52 284.04733:30 284.05841:46 285.0285:54 286.03781:26 298.03156:121 298.04156:259 298.05212:120 299.05396:1285 299.08484:21 299.28241:36 300.0531:191 300.08047:23 311.0506:23 338.04596:30 460.96381:24 461.10089:183 461.11893:178 Petunidin-3-O-beta-glucoside_1322 0 594 0 0 0 772 0 0 0 819 0 0 0 0 0 325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Petunidin-3-O-beta-glucoside GU_LeafStem_Neg 819 2.91 477.1033 4.38 [M-2H]- Petunidin-3-O-beta-glucoside RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Anthocyanidin-3-O-glycosides Anthocyanidin O-glycosides 22 C22H23O12 COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2 CCQDWIRWKWIUKK-UHFFFAOYNA-O HMDB=HMDB0038093;HMDB0038097,KNApSAcK=C00006721;C00006722,ChEBI=CHEBI:31985,FooDB=FDB017313;FDB017317,LipidMAPS=LMPK12010348;LMPK12010349,Urine=HMDB0038093;HMDB0038097,Serum=HMDB0038097,PubChem=443651,UNPD=UNPD112351;UNPD165168;UNPD175737;UNPD180384;UNPD31945 56.7613:19 77.06313:23 150.02684:20 150.99805:32 152.00337:18 154.0406:18 165.01355:24 175.67754:46 178.98874:28 181.0179:39 189.00525:27 226.0186:30 227.0266:20 242.02898:18 243.01367:26 243.02959:77 243.0426:40 257.03189:33 257.0452:83 270.01349:46 271.01266:41 271.02536:169 272.01831:143 285.03857:169 285.05591:46 286.04593:20 287.03955:20 299.01889:65 299.05768:18 300.02731:18 314.03732:158 314.04767:334 314.61136:22 315.05405:71 317.05554:28 415.70773:18 450.11334:19 469.88553:20 477.10159:1177 Indole-3-acetyl-L-alanine_383 0 0 0 0 0 0 0 0 0 0 0 0 0 884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Indole-3-acetyl-L-alanine LE_Ripe_Neg 884 2.95 245.09317 4.53 [M-H]- Indole-3-acetyl-L-alanine RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 N-acyl-alpha amino acids Amino acids 13 C13H14N2O3 CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O FBDCJLXTUCMFLF-UHFFFAOYNA-N ChEBI=CHEBI:71672,FooDB=FDB030922,PlantCyc=INDOLE-3-ACETYL-ALA 88.03939:4597 89.04076:137 90.04047:24 90.04622:25 104.46443:20 104.67044:18 128.04555:75 128.05516:29 129.04799:20 129.06084:21 130.06348:21 130.07083:23 131.98538:18 156.04465:659 159.09622:21 245.09175:2232 245.17751:18 Isomajdine_1101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332 0 0 0 0 0 Isomajdine ST_Root_Neg 332 2.52 427.18746 4.48 [M-H]- Isomajdine RT is correct, but MS/MS is not observed RT validated, MS/MS not observed 1 Indolizidines Alkaloids 23 C23H28N2O6 COC(=O)C1=COC(C)C2CN3CCC4(C3CC12)C(=O)NC1=C4C=CC(OC)=C1OC TTZWEOINXHJHCY-UHFFFAOYNA-N KNApSAcK=C00049185;C00049218,UNPD=UNPD111307;UNPD152522;UNPD34130;UNPD84704 101.02508:23 162.02046:23 176.02687:24 176.03355:19 190.05377:69 213.03784:35 214.02972:46 214.04404:64 216.04709:21 216.57744:20 227.04848:27 230.09947:20 242.09343:21 243.07541:24 278.04315:20 309.12936:45 314.08749:58 342.0694:20 363.09756:22 369.13538:54 397.13559:121 412.15778:61 412.17252:89 414.15079:22 427.1839:741 C10H11NO4_278 0 0 0 0 1193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1781 0 0 0 0 0 0 0 0 0 OP_Root_Neg-113 OP_Root_Neg 1781 3.25 208.0601 2.19 [M-H]- C10H11NO4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 10 C10H11NO4 208.06007:1781 209.06342:188 210.06678:16 103.05121:24 191.04196:17 208.04926:19 208.05933:90 C11H12O7_420 0 0 0 0 0 0 0 0 1057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-286 GM_Root_Neg 1057 3.02 255.0492 3 [M-H]- C11H12O7 7th hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 11 C11H12O7 255.04916:1057 256.05251:74 87.00678:27 108.01688:22 152.00983:22 167.03178:78 167.1357:20 167.0318; C8H7O4; OC1=CC(O)=C(OC)C(=C1)CO 152.0098; C7H4O4; O=C(O)C=1C=C(O)C=CC=1(O) 108.0169; C6H4O2; OC1=CC=C(O)C=C1 C11H13NO5_361 4498 0 382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-181 AC_Bulb_Neg 4498 3.65 238.0723 3.21 [M-H]- C11H13NO5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 11 C11H13NO5 238.07227:4498 239.07562:551 240.07898:118 84.04793:16 122.05853:16 150.05302:16 183.0162:17 195.09171:17 223.0961:18 238.07153:146 238.08484:38 C12H14O11S_878 0 0 0 0 0 0 0 0 0 0 0 1606 15913 1842 0 0 0 0 0 0 0 0 0 0 0 1031 0 0 0 0 0 LE_LeafStem_Neg-461 LE_LeafStem_Neg 15913 4.2 365.019 3.01 [M-H]- C12H14O11S Formula predicted Formula predicted 3 Formula predicted Formula predicted 12 C12H14O11S 365.01904:15913 366.02239:2362 367.02575:1196 85.02831:16 96.96238:143 98.95589:16 101.02679:22 107.01171:16 108.01923:61 109.03003:59 119.05068:16 122.97764:62 123.9799:17 140.62877:26 145.01408:16 150.97169:78 153.01918:179 153.94426:16 191.02692:16 210.98363:96 210.99211:259 216.2234:16 217.04938:16 273.12866:16 281.07428:22 285.06152:45 347.00067:21 347.01361:51 347.9198:20 348.00214:19 348.01465:25 349.13794:16 365.01947:766 365.06931:16 96.96238; SO4 153.01918; C7H5O4; O=CC=1C(O)=CC(O)=CC=1(O) 210.99211; C5H8O7P; O=P(O)(O)OCC1OCC(O)C1(O) 18.00586; H2O; O 154.02736; C7H6O4; O=CC=1C(O)=CC(O)=CC=1(O) C12H14O3_268 0 0 0 0 0 0 4605 0 0 0 2607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-193 GG_Root_Neg 4605 3.66 205.0862 6.46 [M-H]- C12H14O3 Formula predicted Formula predicted 3 Formula predicted Formula predicted 12 C12H14O3 205.08623:4605 206.08958:587 207.09294:77 106.0432:65 143.93025:24 161.08493:23 161.09593:89 162.09825:38 205.08696:192 C12H14O8_517 0 0 0 5055 6345 22008 21870 0 0 28222 30154 582 14653 2033 2061 5422 594 1797 0 0 0 0 0 0 884 8469 0 0 0 0 0 GU_Root_Neg-396 GU_Root_Neg 30154 4.48 285.0607 2.86 [M-H]- C12H14O8 Formula predicted Formula predicted 3 Formula predicted Formula predicted 12 C12H14O8 285.06067:30154 286.06402:4620 287.06738:536 75.00436:19 108.02047:483 109.02353:70 109.03059:22 121.02532:19 151.03041:18 152.0118:641 153.01807:580 153.04662:27 154.01875:18 179.0289:23 223.61339:18 241.06613:20 285.06003:1564 285.12112:30 152.0082; C7H4O4; O=C(O)C1=CC(O)=CC=C1(O) 43.9939; CO2; O=CO 133.04823; C5H9O4; OC1COCC(O)C1(O) C12H14O9_600 0 0 0 0 0 9774 2931 0 0 7153 1513 0 1936 0 627 695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-416 GG_LeafStem_Neg 9774 3.99 301.0556 2.64 [M-H]- C12H14O9 Top hit was used. Formula predicted 3 Formula predicted Formula predicted 12 C12H14O9 301.0556:9774 302.05895:968 303.06231:202 71.00969:27 71.01487:18 71.05239:24 96.02402:21 124.01152:60 124.01728:146 125.02697:20 126.02158:27 139.04021:861 140.04196:55 149.98985:23 159.0349:42 161.0423:21 162.05681:19 166.02272:18 168.00789:60 169.0061:25 169.01695:31 301.05261:191 301.06406:89 301.09167:19 139.0402; C7H7O3; OCC1=CC=C(O)C(O)=C1 162.05; C6H10O5; Hex C12H18O3_285 0 0 0 0 0 0 413 0 3891 0 0 0 0 0 0 0 0 545 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-154 GM_Root_Neg 3891 3.59 209.1177 6.09 [M-H]- C12H18O3 Formula predicted Formula predicted 3 Formula predicted Formula predicted 12 C12H18O3 209.11769:3891 210.12104:814 211.1244:71 209.12027:98 209.13182:26 C12H18O4_332 0 0 415 0 380 0 365 323 1754 0 0 0 0 319 1034 417 0 2080 0 0 574 0 0 438 0 0 0 0 0 0 0 MT_Root_Neg-299 MT_Root_Neg 2080 3.32 225.1134 5.7 [M-H]- C12H18O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 12 C12H18O4 225.11342:2080 226.11677:365 227.12013:464 163.10429:18 163.11218:23 181.12402:20 181.13377:22 207.09952:66 209.12003:20 225.11673:74 C12H20O4_334 0 0 0 0 0 2690 0 8104 518 8020 0 0 0 0 728 1337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-134 GM_LeafStem_Neg 8104 3.91 227.1278 6.29 [M-H]- C12H20O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 12 C12H20O4 227.12776:8104 228.13111:926 229.13447:98 96.96529:20 165.12737:18 165.13379:47 166.13229:20 183.1396:343 184.13458:18 184.14276:22 227.1169:20 227.12593:100 227.13887:46 C12H22O9_628 0 1635 665 439 357 8212 1484 453 0 13064 641 0 1284 0 0 0 338 0 0 0 0 1310 0 0 0 0 0 483 0 370 0 GU_LeafStem_Neg-494 GU_LeafStem_Neg 13064 4.12 309.1182 2.27 [M-H]- C12H22O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 12 C12H22O9 309.11816:13064 310.12151:1086 311.12487:323 59.01505:55 71.01064:19 73.02443:20 89.02316:87 113.02252:38 114.02512:20 119.03351:40 179.0618:18 309.1167:550 C13H12O5_386 0 0 0 0 0 0 0 0 0 0 0 0 750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1157 473 0 0 ZM_Leaf_Neg-145 ZM_Leaf_Neg 1157 3.06 247.0608 3.27 [M-H]- C13H12O5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 13 C13H12O5 247.06081:1157 248.06416:136 249.06752:65 145.03201:55 217.0114:52 232.03458:17 247.05496:34 247.07016:19 C13H13NO6_493 0 0 0 0 0 0 0 0 4695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-381 GM_Root_Neg 4695 3.67 278.0649 3.29 [M-H]- C13H13NO6 Formula predicted Formula predicted 3 Formula predicted Formula predicted 13 C13H13NO6 278.06494:4695 279.06829:569 280.07165:153 93.02687:28 114.01728:21 114.02277:19 119.04305:20 132.02907:71 146.08586:20 162.05675:18 163.03145:18 216.06915:20 261.05887:23 278.05893:131 278.07178:69 C13H17NO2S_394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1659 0 0 ZM_Root_Neg-178 ZM_Root_Neg 1659 3.22 250.0896 2.65 [M-H]- C13H17NO2S new metabolite was suggested Formula predicted 3 Formula predicted Formula predicted 13 C13H17NO2S 250.08955:1659 251.0929:237 252.09626:130 119.04881:92 119.17856:22 131.03929:17 202.09195:25 131.03929; C8H5NO; OC=1C=CC=2NC=CC=2(C=1) 47.99765; CH4S; CS 71.05266; C4H7O; CCCC=O C13H24O9_687 423 2468 4422 2031 537 402 4779 0 0 3188 1055 0 0 0 688 2067 913 0 883 0 0 0 0 0 0 0 0 2854 1354 2235 666 GG_Root_Neg-586 GG_Root_Neg 4779 3.68 323.1344 2.79 [M-H]- C13H24O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 13 C13H24O9 323.13437:4779 324.13772:556 325.14108:110 89.0229:100 95.01248:23 119.03185:29 131.03117:18 161.04189:18 323.13428:149 323.21423:18 C14H22O10_812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883 0 0 0 0 4908 0 0 0 0 0 ST_Root_Neg-293 ST_Root_Neg 4908 3.69 349.1122 3.08 [M-H]- C14H22O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 14 C14H22O10 349.11218:4908 350.11553:662 351.11889:229 85.0265:21 87.00702:18 95.01065:20 99.04279:89 113.02274:82 155.14561:18 175.02887:20 191.04855:41 232.05496:18 349.11414:236 99.0428; C5H7O2 191.0586; C7H10O6 C14H22O10_813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452 0 0 0 0 8385 0 0 0 0 0 ST_Root_Neg-294 ST_Root_Neg 8385 3.92 349.1123 3.4 [M-H]- C14H22O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 14 C14H22O10 349.11234:8385 350.11569:1560 351.11905:301 75.0069:23 81.03613:18 85.02364:18 87.00737:20 99.0428:162 113.02509:18 114.02353:18 129.01546:18 157.00784:20 249.05821:38 249.0728:18 267.07031:21 349.11502:360 99.0428; C5H7O2 249.0582; C9H13O8 C14H22O9_934 0 0 0 1718 407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-515 AT_LeafStem_Neg 1718 3.24 379.1212 2.59 [M+FA-H]- C14H22O9 Second hit was used as the consideration of unique loss for the representative structure Formula predicted 3 Formula predicted Formula predicted 14 C14H22O9 379.12119:1718 380.12454:711 381.1279:137 89.02322:108 113.02475:18 179.04997:38 179.06314:18 379.11899:57 179.05; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) C14H24O10_824 0 0 0 0 0 0 0 0 0 941 0 535 573 0 729 1312 1223 0 0 351 0 0 0 0 0 0 0 0 0 0 0 MT_LeafStem_Neg-453 MT_LeafStem_Neg 1312 3.12 351.1285 3.66 [M-H]- C14H24O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 14 C14H24O10 351.12854:1312 352.13189:296 353.13525:59 71.01656:25 101.06087:28 175.02641:22 204.96851:21 249.06461:52 262.85928:18 351.13483:98 C14H26N2O5S3_996 0 0 3285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-545 AC_Root_Neg 3285 3.52 397.0922 5.56 [M-H]- C14H26N2O5S3 Formula predicted Formula predicted 3 Formula predicted Formula predicted 14 C14H26N2O5S3 397.09216:3285 398.09551:529 399.09887:551 64.9501:16 86.02198:20 104.98467:32 106.99715:35 127.09132:47 128.03378:77 128.09221:30 130.38591:19 151.01291:17 171.07932:224 172.08231:18 179.04427:16 379.08804:18 397.08838:22 C14H27NO9S2_1063 0 0 0 2281 455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-564 AT_LeafStem_Neg 2281 3.36 416.1049 4.58 [M-H]- C14H27NO9S2 Formula predicted Formula predicted 3 Formula predicted Formula predicted 14 C14H27NO9S2 416.10495:2281 417.1083:762 418.11166:390 76.98804:18 138.96794:19 416.09598:111 C15H10O3_357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14381 0 0 0 0 0 0 0 0 0 OP_Root_Neg-158 OP_Root_Neg 14381 4.16 237.054 7.64 [M-H]- C15H10O3 Top hit was used by considering unique masses, identified by positive Formula predicted 3 Formula predicted Formula predicted 15 C15H10O3 237.05405:14381 238.0574:2337 239.06076:213 67.53933:17 179.05061:16 194.03214:16 195.0376:39 209.05362:20 209.06598:31 211.07671:16 236.04887:39 236.94437:20 C15H12O5_473 0 0 0 0 0 0 2349 0 0 0 419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-361 GG_Root_Neg 2349 3.37 271.0603 4.74 [M-H]- C15H12O5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 15 C15H12O5 271.06033:2349 272.06368:414 273.06704:163 135.00822:18 135.04596:143 136.01035:22 271.06064:46 271.06888:23 C15H14O5_480 0 0 0 0 0 405 339 0 0 2902 1661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-328 GU_LeafStem_Neg 2902 3.46 273.0752 5.35 [M-H]- C15H14O5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 15 C15H14O5 273.0752:2902 274.07855:537 275.08191:102 123.04425:18 159.08211:22 211.12851:20 229.07997:21 229.08929:19 255.06586:75 273.07462:105 C15H14O5_481 0 0 0 0 0 18275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-297 GG_LeafStem_Neg 18275 4.26 273.0755 5.94 [M-H]- C15H14O5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 15 C15H14O5 273.0755:18275 274.07885:3323 275.08221:314 81.03394:21 83.00893:23 84.01988:20 93.03571:20 107.01445:66 119.04718:141 120.04678:22 120.05371:90 123.04417:152 123.07921:18 124.04793:23 125.02296:18 137.02025:22 149.01949:20 151.00363:127 151.99754:22 152.00569:78 164.01152:20 165.01656:41 167.0363:411 167.04279:113 168.03493:24 172.04608:18 175.46722:23 177.01485:20 179.03398:37 187.07802:20 189.06992:24 201.00987:19 255.06644:20 271.06052:152 272.05777:224 272.0654:75 273.07635:776 167.0363; C8H7O4; CC(=O)C1=C(O)C=C(O)C=C1O C15H18N2O3_483 0 0 0 0 0 0 0 736 0 0 0 0 0 0 0 567 0 0 0 410 0 0 481 0 0 0 0 0 0 0 0 Indole-3-acetyl-L-valine GM_LeafStem_Neg 736 2.87 273.12447 5.59 [M-H]- C15H18N2O3 Formula predicted, no MS/MS Formula predicted 3 Formula predicted Formula predicted 15 C15H18N2O3 116.04545:20 116.06995:11185 116.63611:29 117.07394:602 117.08463:19 118.07076:20 118.07729:55 128.05113:244 130.06157:21 131.07509:19 146.05327:18 156.04074:214 156.04906:158 157.04797:41 158.0471:18 173.03511:18 189.75084:23 198.81355:20 229.13176:24 273.12323:5456 273.14407:18 C15H24N2O7S_920 354 1637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Leaf_Neg-437 AC_Leaf_Neg 1637 3.21 375.1276 2.71 [M-H]- C15H24N2O7S Formula predicted Annotated 3 Formula predicted Formula predicted 15 C15H24N2O7S 375.12762:1637 376.13097:375 377.13433:36 197.97385:27 332.03613:17 C15H19NO5_543 0 0 0 0 0 0 1462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-435 GG_Root_Neg 1462 3.16 292.1176 2.68 [M-H]- C15H19NO5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 15 C15H19NO5 292.11765:1462 293.121:365 294.12436:37 204.13029:25 204.14301:18 248.12599:284 249.13396:21 292.12402:20 C15H20O10_869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381 0 0 0 0 404 5262 0 1405 ZM_Root_Neg-312 ZM_Root_Neg 5262 3.72 359.0981 2.86 [M-H]- C15H20O10 Formula is correct, and phenylpropanoic acid moiety should be existed Formula predicted 3 Formula predicted Formula predicted 15 C15H20O10 359.09814:5262 360.10149:748 361.10485:157 89.0228:26 101.02509:17 113.02547:17 119.02889:16 123.00817:16 143.02586:22 153.04855:21 153.05721:25 155.03705:20 182.01979:17 196.03552:26 197.04532:17 198.05569:16 211.05894:33 224.03419:16 239.04997:17 239.06117:56 240.06754:19 241.062:16 300.08093:16 344.07443:16 359.09628:177 359.11377:45 C15H20O13S_1164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3571 0 3299 558 2593 0 0 4239 0 0 OP_Root_Neg-749 ZM_Root_Neg 4239 3.63 439.0534 2.5 [M-H]- C15H20O13S Formula predicted Formula predicted 3 Formula predicted Formula predicted 15 C15H20O13S 439.05338:3571 440.05673:744 441.06009:322 69.03062:19 87.00667:17 96.95835:55 97.95634:16 241:101 241.01198:42 242.00168:26 244.99249:18 C15H26O10_880 0 0 0 0 1516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-418 AT_Root_Neg 1516 3.18 365.1455 3.32 [M-H]- C15H26O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 15 C15H26O10 365.14554:1516 366.14889:554 367.15225:84 89.02754:18 101.02641:64 102.02303:21 161.03862:22 365.13562:19 365.1553:30 C16H20O10_899 0 0 0 0 0 0 691 0 0 0 915 0 1384 0 951 0 0 0 0 0 509 0 1012 0 2606 2506 0 3684 340 559 0 ZM_Leaf_Neg-310 ZM_Leaf_Neg 3684 3.57 371.0973 3.86 [M-H]- C16H20O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 16 C16H20O10 371.09729:3684 372.10064:1066 373.104:152 99.01193:19 113.02826:16 114.03034:23 115.00556:17 121.02716:92 157.00798:17 234.0484:17 249.06082:117 250.05933:36 290.47766:20 371.09583:211 C16H21NO4_535 0 0 0 0 0 0 1137 0 0 0 1110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-425 GG_Root_Neg 1137 3.06 290.1393 4.02 [M-H]- C16H21NO4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 16 C16H21NO4 290.13928:1110 291.14263:297 292.14599:20 103.05499:27 120.05173:22 142.08675:123 147.0369:20 147.04704:41 159.04205:24 165.04991:38 C16H24O10_922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12088 0 0 0 0 0 0 0 0 0 OP_Root_Neg-520 OP_Root_Neg 12088 4.08 375.1288 2.94 [M-H]- C16H24O10 not sure; C6H12O6 loss and unique m/z; DNP Formula predicted 3 Formula predicted Formula predicted 16 C16H24O10 375.12881:12088 376.13216:2981 377.13552:456 59.0159:46 69.03567:58 71.0136:16 89.02101:46 91.05951:17 99.04482:36 101.02924:16 105.03339:49 113.02206:58 115.03801:21 119.02998:18 119.03699:39 121.04146:21 121.0646:56 133.06731:17 140.17308:21 143.03712:27 151.06955:16 151.07645:43 151.08459:16 152.08012:18 169.08463:16 179.05283:18 195.06435:55 247.9319:16 195.0644; C10H11O4; O=C(O)C1=COCC(C=C)C1CCO 180.0644; C6H12O6; OCC1OC(O)C(O)C(O)C1(O) 43.9718; CO2; O=CO C16H30O12_1048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1076 0 ZM_Seed_Neg-120 ZM_Seed_Neg 1076 3.03 413.1651 2.02 [M-H]- C16H30O12 The structure was predicted by formula and Hex loss Formula predicted 3 Formula predicted Formula predicted 16 C16H30O12 413.1651:1076 414.16845:244 160.03056:18 161.04669:18 251.10638:27 413.15652:54 162.05; C6H10O5 (Hex) C16H30O4_521 0 0 0 460 756 0 0 0 0 0 0 0 0 0 345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-244 AT_Root_Neg 756 2.88 285.2066 9 [M-H]- C16H30O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 16 C16H30O4 285.20657:1274 286.20992:433 287.21328:114 223.20056:22 285.207:102 C17H14O6_655 0 0 0 0 0 0 1433 0 0 0 1403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-542 GG_Root_Neg 1433 3.16 313.0702 6.27 [M-H]- C17H14O6 Formula predicted Formula predicted 3 Formula predicted Formula predicted 17 C17H14O6 313.07016:1433 314.07351:149 315.07687:18 139.05643:25 211.03818:20 226.06282:20 283.02365:20 313.069:89 C17H19NO9_937 0 0 0 0 1878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-432 AT_Root_Neg 1878 3.27 380.0983 2.98 [M-H]- C17H19NO9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 17 C17H19NO9 380.09833:1878 381.10168:504 382.10504:91 131.03456:20 132.0354:19 132.04652:41 132.0542:20 133.0407:18 133.05898:24 175.02045:19 176.02731:21 176.03822:173 177.03688:19 218.05495:24 380.08942:22 380.10358:34 C17H22O12_1069 0 0 0 0 0 1723 337 0 0 0 0 0 0 0 302 0 0 1052 0 0 0 0 0 0 2799 6754 0 0 0 0 0 ST_LeafStem_Neg-434 ST_Root_Neg 6754 3.83 417.104 3.03 [M-H]- C17H22O12 Third hit is used as the representative structure by the consideration of unique masses. Formula predicted 3 Formula predicted Formula predicted 17 C17H22O12 417.10397:2799 418.10732:691 419.11068:191 108.01419:20 123.05292:23 151.04326:26 152.01154:179 153.00974:20 163.03101:20 169.04437:18 347.11096:19 417.1048:323 152.0082; C7H4O4; O=C(O)C1=CC(O)=CC=C1(O) 265.09326; C10H17O8; OCC(O)C(O)COC1OC(C)C(O)C(O)C1(O) C17H24O11_1023 0 0 0 332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17304 0 0 0 0 0 0 0 0 0 OP_Root_Neg-622 OP_Root_Neg 17304 4.24 403.1237 3.66 [M-H]- C17H24O11 Formula is correct, but structure cannot be determined Formula predicted 3 Formula predicted Formula predicted 17 C17H24O11 403.12369:17304 404.12704:5873 405.1304:1036 59.01279:73 67.01432:20 69.0323:16 71.01031:16 71.01527:20 83.01058:17 89.0234:70 95.05231:39 99.04404:20 101.01258:16 101.02328:164 103.05702:16 108.02511:17 113.02327:73 114.02103:31 119.03207:181 121.02711:433 121.06269:20 122.02589:19 122.03443:18 123.04377:45 124.05038:16 125.047:16 125.68134:24 131.02914:20 136.23523:28 139.0023:18 139.04742:17 140.00552:26 143.0295:81 146.0341:17 147.03839:38 149.03714:16 151.02942:18 161.04164:72 163.03685:78 164.04626:17 165.05576:177 179.05075:133 179.05774:255 179.0674:83 180.0369:18 180.05464:23 181.05435:21 191.0251:19 192.03734:23 209.04425:18 213.08496:20 223.05753:210 223.06993:22 224.05949:18 334.095:17 371.07895:35 371.10019:221 372.0947:32 372.10843:20 373.10297:19 374.10861:17 401.11765:34 403.10724:40 C17H24O11_1024 0 0 0 1087 343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-552 AT_LeafStem_Neg 1087 3.04 403.1252 3.82 [M-H]- C17H24O11 Formula predicted Formula predicted 3 Formula predicted Formula predicted 17 C17H24O11 403.12524:1087 404.12859:246 405.13195:57 153.05258:19 221.1301:21 403.12677:92 403.1474:20 C17H24O12_1077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13605 0 0 0 0 0 0 0 0 0 OP_Root_Neg-664 OP_Root_Neg 13605 4.13 419.1179 2.81 [M-H]- C17H24O12 Formula predicted Formula predicted 3 Formula predicted Formula predicted 17 C17H24O12 419.11792:13605 420.12127:3938 421.12463:914 71.01279:37 89.02444:20 93.02847:25 93.03436:35 95.01463:16 101.02097:275 119.03394:33 121.06639:22 125.06074:17 125.76907:34 127.03895:75 128.04002:20 137.0164:16 137.02722:43 145.02498:21 149.05508:18 151.03949:101 155.03392:20 163.03998:16 163.0471:18 168.04495:22 177.0511:48 177.06039:18 181.0556:32 182.04933:20 189.02568:19 194.0481:52 195.06331:125 211.06783:20 221.03653:16 221.05238:18 239.06306:48 241.07112:16 257.0614:17 343.09277:66 357.09949:16 375.12323:19 401.10141:82 401.1199:16 419.11697:1300 C17H28O10_978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18759 0 0 ZM_Root_Neg-369 ZM_Root_Neg 18759 4.27 391.1603 5.12 [M-H]- C17H28O10 Formula predicted, probably Iridoid Formula predicted 3 Formula predicted Formula predicted 17 C17H28O10 391.16031:18759 392.16366:3826 393.16702:443 71.00948:16 75.01056:37 87.01424:26 99.01079:18 103.005:23 113.02562:56 114.02672:45 129.02087:17 141.08994:359 141.09619:150 141.15179:20 142.09904:35 175.01863:23 189.04518:16 238.24609:16 249.05011:30 249.05804:71 257.9137:17 267.06372:39 267.08649:17 332.1499:16 333.14096:18 373.16177:20 391.16107:1345 391.19736:50 141.0899; C8H13O2 C17H30O10_988 0 0 0 0 0 0 0 0 0 0 0 483 4511 391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-572 LE_LeafStem_Neg 4511 3.65 393.1761 3.85 [M-H]- C17H30O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 17 C17H30O10 393.17609:4511 394.17944:1064 395.1828:253 59.0145:20 89.02487:36 149.03273:16 149.0435:34 150.05045:20 191.05147:40 393.18002:99 393.20746:16 191.0515; C7H11O6 149.0435; C5H9O5 C17H33NO10S3_1407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2555 0 0 ZM_Root_Neg-496 ZM_Root_Neg 2555 3.41 506.128 4.84 [M-H]- C17H33NO10S3 Only formula is annotated Formula predicted 3 Formula predicted Formula predicted 17 C17H33NO10S3 506.12802:2555 507.13137:584 508.13473:192 123.02174:16 139.05814:86 164.75421:17 166.05042:21 167.03116:16 179.02917:46 194.04338:173 195.05011:35 290.10925:16 311.07037:22 312.07892:16 506.12619:19 C18H22O12_1105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3499 0 0 0 0 0 0 ST_LeafStem_Neg-453 ST_LeafStem_Neg 3499 3.54 429.1015 2.93 [M-H]- C18H22O12 Formula predicted Formula predicted 3 Formula predicted Formula predicted 18 C18H22O12 429.1015:3499 430.10485:752 431.10821:175 75.0091:19 131.03625:20 161.01834:42 267.06747:239 268.07208:37 268.08212:29 293.07877:22 429.09933:104 267.0675; C13H15O6 162.03186; C9H6O3 C18H24O13_1198 0 0 0 0 0 0 0 0 3180 0 0 0 0 0 0 0 0 1142 0 0 0 0 0 0 7552 4981 0 0 0 0 0 ST_LeafStem_Neg-509 ST_LeafStem_Neg 7552 3.88 447.1141 2.58 [M-H]- C18H24O13 Formula predicted Formula predicted 3 Formula predicted Formula predicted 18 C18H24O13 447.11411:7552 448.11746:1364 449.12082:312 71.01279:28 151.04004:20 152.00821:232 153.02106:57 154.02272:26 164.04774:25 446.21204:20 447.11407:591 447.14392:21 152.0082; C7H4O4; O=C(O)C1=CC(O)=CC=C1(O) 295.1059; C11H19O9; OCC2OCC(OC1OCC(O)C(O)C1(O))C(O)C2(O) C18H26O11_1273 0 0 0 0 1577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-543 AT_Root_Neg 1577 3.2 463.1482 4.22 [M+FA-H]- C18H26O11 Top hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 18 C18H26O11 463.14819:1577 464.15154:766 465.1549:133 96.96234:19 161.04504:18 179.05615:113 195.035:23 225.07051:18 463.15305:20 179.05615; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 238.0841; C12H14O5; COC(=O)CC1\C(COC=C1C(=O)OC)=C\C C18H26O3_533 0 0 0 0 0 0 0 1094 0 0 0 0 0 0 1013 587 0 673 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-233 GM_LeafStem_Neg 1094 3.04 289.1802 7.44 [M-H]- C18H26O3 Formula predicted Formula predicted 3 Formula predicted Formula predicted 18 C18H26O3 289.18021:1094 290.18356:226 291.18692:134 289.17056:25 289.1828:49 C18H28O10_1025 0 0 0 0 0 0 0 0 0 0 0 5317 0 2611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-379 LE_FruitGreen_Neg 5317 3.73 403.1597 2.95 [M-H]- C18H28O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 18 C18H28O10 403.15973:5317 404.16308:943 405.16644:173 59.01441:25 83.01399:22 101.02425:34 109.06794:18 193.04977:22 403.16083:496 193.04977; C6H9O7 210.11106; C11H14O4 C18H30O9_974 0 0 0 0 0 366 0 0 0 0 0 2891 0 1578 0 0 499 0 2262 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-355 LE_FruitGreen_Neg 2891 3.46 389.1794 3.54 [M-H]- C18H30O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 18 C18H30O9 389.17938:2891 390.18273:534 391.18609:241 83.01062:33 101.01812:24 113.02425:38 114.02628:16 137.00427:17 168.11444:17 251.13075:16 389.18018:217 C19H28O10_1260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2731 760 0 0 0 0 0 ST_LeafStem_Neg-560 ST_LeafStem_Neg 2731 3.44 461.167 3.72 [M+FA-H]- C19H28O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 19 C19H28O10 461.16699:2731 462.17034:547 463.1737:192 71.00877:20 71.01539:20 133.02936:18 149.03886:61 149.04628:107 149.05252:41 159.03149:51 161.03957:18 161.04924:21 191.04805:22 393.22842:22 415.16022:195 416.04211:20 416.16284:44 417.15683:20 461.1705:74 191.048; C7H11O6; O=C(O)C1(O)(CC(O)C(O)C(O)C1) 161.0492; C6H9O5; OCC1OCC(O)C(O)C1(O) 158.0315; C6H7O5 149.0463; C5H9O5 C19H28O10_1259 0 0 0 0 0 0 0 0 0 0 0 0 893 354 0 0 0 0 0 0 0 0 0 0 3394 0 0 0 0 0 0 ST_LeafStem_Neg-559 ST_LeafStem_Neg 3394 3.53 461.1665 3.83 [M+FA-H]- C19H28O10 Top hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 19 C19H28O10 461.1665:3394 462.16985:679 463.17321:180 71.01203:37 89.0223:63 90.02441:41 149.04233:43 161.03894:22 161.04298:63 176.40221:18 221.06082:19 285.04483:19 415.15906:213 416.15298:20 416.17654:52 416.242:21 417.17535:20 442.2114:20 149.04233; C5H9O5; OC1OCC(O)C(O)C1(O) 161.03894; C6H9O5; OCC1OCC(O)C(O)C1(O) C19H30O8_958 0 0 0 754 0 0 0 0 0 0 0 0 7933 0 0 685 0 0 0 379 0 0 0 0 3770 0 0 2957 0 0 0 LE_LeafStem_Neg-554 LE_LeafStem_Neg 7933 3.9 385.1871 3.55 [M-H]- C19H30O8 Top hit was used by considering unique masses, identified by positive Formula predicted 3 Formula predicted Formula predicted 19 C19H30O8 385.18713:7933 386.19048:1470 387.19384:385 89.02566:16 101.02254:40 101.02786:79 113.0228:17 135.05281:16 143.03572:27 153.09171:145 154.09123:16 161.04442:21 174.43323:16 179.05559:29 181.12735:22 205.05431:33 205.12497:41 221.11176:17 224.14043:17 225.13823:17 294.0705:16 295.08307:32 353.07864:20 385.18149:128 385.19748:35 C19H33N3O11S2_1489 1061 0 1473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-481 AC_Root_Neg 1473 3.17 542.1473 3.75 [M-H]- C19H33N3O11S2 Formula predicted Formula predicted 3 Formula predicted Formula predicted 19 C19H33N3O11S2 542.14734:1061 543.15069:81 544.15405:114 128.03996:24 135.16077:16 178.88803:17 227.08846:16 272.09:24 380.0925:19 424.1004:23 452.12518:46 541.14612:17 162.05238; C6H10O5; OCC1OCC(O)C(O)C1(O) 90.01366; C3H6O3; OCC(O)CO C20H16O5_754 0 0 0 0 0 0 7254 0 0 0 16251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-625 GU_Root_Neg 16251 4.21 335.0915 8.15 [M-H]- C20H16O5 Third hit was used by considering unique masses and database taxonomi Formula predicted 3 Formula predicted Formula predicted 20 C20H16O5 335.09152:16251 336.09487:3578 337.09823:760 93.03268:22 167.04941:21 187.03481:21 187.07806:20 195.03773:20 206.03603:57 213.05568:20 214.06062:18 219.09161:21 223.04086:48 234.03903:20 240.04666:28 247.03738:21 247.04663:33 251.03893:21 251.05525:20 252.03391:18 279.01843:78 279.02869:147 279.04123:113 280.03186:102 280.04626:18 280.89258:30 281.02921:18 291.03214:134 291.04282:34 292.03622:54 293.0368:42 303.03439:20 305.0365:20 306.04434:19 309.10852:26 309.11938:22 335.09219:1430 291.04282; C17H7O5; O=C1C(=COC=2C=C(O)C=CC1=2)C=3C=CC(OCC)=CC=3(O) 279.04123; C16H7O5; O=C1C(=COC=2C=C(O)C=CC1=2)C=3C=CC(O)=C(C=3(O))C 206.03603; C14H6O2; OC=2C=CC=C(OC=CC1=CC=CC=C1)C=2 44.06005; C3H8; CCC 56.05096; C3H4O; OCCC C20H16O5_752 0 0 0 0 0 0 1775 0 0 0 1559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-645 GG_Root_Neg 1775 3.25 335.0906 8.29 [M-H]- C20H16O5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 20 C20H16O5 335.09058:1775 336.09393:223 337.09729:215 135.04492:124 135.05167:37 177.0864:20 184.04878:18 197.05348:18 199.07652:20 203.06898:70 214.0191:18 216.08504:19 243.0522:20 243.06088:21 279.02899:54 280.03561:26 291.16589:20 293.46832:25 307.06885:20 334.10974:18 335.08859:172 C20H18O5_762 0 0 0 0 0 0 3681 0 0 0 9275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-632 GU_Root_Neg 9275 3.97 337.1064 7.19 [M-H]- C20H18O5 Top hit was used. Formula predicted 3 Formula predicted Formula predicted 20 C20H18O5 337.10635:9275 338.1097:2089 339.11306:354 85.0668:20 133.02846:20 141.07037:37 183.04431:19 190.28645:19 195.04625:30 198.0562:18 199.03674:36 209.05942:18 211.04349:21 225.04623:18 225.05927:32 240.04831:18 241.04121:21 241.05542:36 243.06554:20 249.09583:18 253.03419:18 253.04868:26 254.06073:146 264.3989:34 265.04092:20 265.11456:20 266.04526:21 266.11566:19 309.10983:220 309.12805:34 310.12042:44 311.10965:20 311.12158:38 312.12051:20 336.08716:30 337.1044:442 254.0607; C15H10O4 141.0704; C8H13O2 27.9764; CO; C=O 55.0491; C4H7; CC(C)C C20H18O5_765 0 0 0 0 0 0 3348 0 0 0 2931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-660 GG_Root_Neg 3348 3.52 337.1069 7.46 [M-H]- C20H18O5 6 hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 20 C20H18O5 337.10693:3348 338.11028:815 339.11364:1777 93.03275:21 145.02002:25 146.0354:27 161.02322:43 197.06229:36 201.08989:20 203.07298:26 217.39778:20 219.09778:37 224.04457:18 225.06535:18 226.05811:35 234.08838:18 240.03798:18 245.08482:294 246.07726:20 253.0535:44 254.05739:21 263.11746:24 280.03986:38 310.11411:20 336.09082:23 337.10892:283 245.08482; C14H13O4; O=C1C=2C(O)=C3C=CC(OC3(=CC=2(OCC1)))(C)C 161.02322; C9H5O3; O=CCC(O)C1=CC=C(O)C=C1 93.03275; C6H5O; OC1=CC=CC=C1 92.0241; C6H4O; OC=1C=CC=CC=1 C20H18O5_763 0 0 0 0 0 0 0 0 0 0 1431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-633 GU_Root_Neg 1431 3.16 337.1064 7.69 [M-H]- C20H18O5 Second hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 20 C20H18O5 337.10638:1431 338.10973:623 339.11309:1664 79.15865:18 89.04588:21 91.0557:23 117.02958:22 117.03834:19 119.09102:18 133.02704:18 161.10284:18 177.01707:23 186.10005:21 223.04298:21 245.08508:40 269.04208:21 293.03421:20 294.04193:25 296.06406:33 337.10553:248 245.08508; C14H13O4; O=C1C=COC=2C1=C(O)C=C(O)C=2CC=C(C)C 161.10284; C11H13O; OC1=CC=CC=C1CC=C(C)C C20H20O7_900 0 0 0 0 0 0 0 0 0 5259 0 0 0 0 0 0 0 0 0 0 0 0 464 910 0 0 0 0 0 0 0 GU_LeafStem_Neg-969 GU_LeafStem_Neg 5259 3.72 371.1117 5.87 [M-H]- C20H20O7 Formula predicted Formula predicted 3 Formula predicted Formula predicted 20 C20H20O7 371.11172:5259 372.11507:870 373.11843:353 122.03677:20 123.04147:33 125.0237:22 149.02547:26 151.00114:55 163.00015:58 187.08539:20 189.05418:19 189.08443:18 191.10759:20 208.82381:21 211.02678:18 214.06079:18 219.09558:20 287.09723:20 371.11398:392 371.14664:64 C20H22N2O3_769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496 506 0 0 0 0 0 Hydroxygardnutine ST_Root_Neg 506 2.7 337.15577 3.61 [M-H]- C20H22N2O3 Formula predicted Formula predicted 3 Formula predicted Formula predicted 20 C20H22N2O3 92.04842:21 104.04639:24 120.05389:20 131.03769:41 157.04652:20 158.05342:28 158.06429:36 168.06833:80 170.06305:83 171.05907:40 171.06688:52 171.078:42 172.04289:20 172.07521:20 172.08171:25 182.03902:74 182.04608:111 182.05385:176 183.04352:33 183.05383:94 184.03476:31 184.062:19 186.05707:30 195.05101:30 195.06197:120 196.0103:20 196.06404:598 196.08693:20 197.07173:372 197.08296:120 198.0489:26 198.05771:19 199.04485:39 199.05461:25 199.07159:21 209.08183:20 210.04977:25 211.08997:38 212.06465:19 220.06857:30 223.06119:22 223.08868:21 235.08656:21 236.09245:28 236.10114:22 236.1599:20 246.07455:24 246.08424:30 247.0882:80 248.09718:56 248.1031:20 249.09866:62 249.10532:25 250.11388:21 255.10455:30 257.1123:20 261.09775:27 262.10391:22 263.12054:24 265.13129:18 266.11017:28 273.09161:30 274.11197:39 275.1048:19 276.12491:21 277.09375:46 278.10593:19 281.1282:29 281.59756:20 286.10245:25 286.92307:27 287.12662:18 291.11694:45 292.12112:20 293.12854:24 294.12949:29 294.14093:26 295.12695:63 295.13834:88 304.12503:41 307.13626:18 308.1424:18 308.15253:42 310.51083:23 319.12775:26 319.1524:28 321.07404:27 322.13168:943 323.12454:96 323.13779:154 323.15747:22 336.98413:18 337.15381:2757 C20H22O6_863 0 0 0 0 0 0 0 0 0 1023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pinoresinol GU_LeafStem_Neg 1023 3.01 357.13436 5.59 [M-H]- C20H22O6 Formula predicted, no MS/MS Formula predicted 3 Formula predicted Formula predicted 20 C20H22O6 121.02405:24 136.01401:142 136.02055:44 151.03844:158 151.04837:103 152.01155:21 160.03766:29 324.09918:21 342.09589:18 357.12842:29 C20H22O8_972 0 0 479 339 347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-444 AC_Root_Neg 479 2.68 389.1257 3.41 [M-H]- C20H22O8 Formula predicted Formula predicted 3 Formula predicted Formula predicted 20 C20H22O8 389.1257:1012 390.12905:307 391.13241:98 122.03743:37 165.04843:18 193.05301:32 282.10522:52 343.11322:19 C20H28O11_1173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4073 0 0 0 0 0 0 0 1027 0 0 0 0 0 MT_Root_Neg-951 MT_Root_Neg 4073 3.61 443.1553 4.02 [M-H]- C20H28O11 Formula predicted Formula predicted 3 Formula predicted Formula predicted 20 C20H28O11 443.15527:4073 444.15862:1118 445.16198:150 101.02615:51 269.10306:53 311.12222:21 401.15027:60 443.16589:127 C20H30O10_1110 0 882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4513 0 355 1084 0 0 433 ST_LeafStem_Neg-456 ST_LeafStem_Neg 4513 3.65 429.1758 4.57 [M-H]- C20H30O10 Top hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 20 C20H30O10 429.17584:4513 430.17919:944 431.18255:153 59.01128:20 89.02871:23 119.03098:18 119.04356:19 131.03262:18 161.04369:18 161.13274:19 179.04781:20 205.11798:20 205.13165:18 249.1059:18 249.12004:20 265.09988:23 385.18137:20 429.11584:18 429.17117:175 179.05305; C6H11O6; OCC1OC(O)C(O)C(O)C1(O) 119.03004; C4H7O4; OCC(O)C(O)CO 120.06478; C8H8O; OC1=CC=C(C=C1)CC C20H34O11_1214 0 0 0 0 0 0 0 0 362 0 0 0 554 0 416 0 541 0 0 0 0 0 0 0 2679 0 0 0 0 0 0 ST_LeafStem_Neg-526 ST_LeafStem_Neg 2679 3.43 449.2024 4.01 [M-H]- C20H34O11 Formula predicted Formula predicted 3 Formula predicted Formula predicted 20 C20H34O11 449.20236:6332 450.20571:1295 451.20907:200 89.02455:22 121.06508:21 207.13649:24 208.14462:25 209.11111:18 209.12224:24 225.1438:20 251.13129:36 269.13214:60 269.14236:201 270.13983:74 270.15222:16 449.19824:483 449.22366:21 C20H34O9_1074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7122 0 0 588 0 0 0 ST_LeafStem_Neg-437 ST_LeafStem_Neg 7122 3.85 417.212 4.16 [M-H]- C20H34O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 20 C20H34O9 417.21198:7122 418.21533:1463 419.21869:178 208.02946:20 417.21118:132 209.18172; C14H25O; CCCC\C=C/CCCCCCCC=O C21H20O10_1120 0 0 0 450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kaempferol-3-O-rhamnoside AT_LeafStem_Neg 450 2.65 431.09837 4.71 [M-H]- C21H20O10 no MS/MS obtained Formula predicted 3 Formula predicted Formula predicted 21 C21H20O10 52.26727:27 52.48378:20 75.75767:28 93.03335:40 94.70664:21 95.64775:44 107.01496:39 109.02873:24 133.55222:23 135.01001:73 136.01704:30 141.06886:41 141.07396:19 142.07222:42 145.03236:18 148.14772:21 151.00595:25 152.00267:27 153.02339:18 154.0417:53 157.53679:24 159.03641:22 159.04289:20 161.02113:24 162.99725:76 163.00426:136 165.01906:31 167.05222:20 167.73055:20 168.05441:26 169.0144:26 169.05928:45 169.06793:20 171.04884:35 173.05408:24 173.06055:22 174.02547:22 183.03319:20 183.04366:45 183.05772:22 184.05504:21 185.04573:29 185.05827:256 186.05925:25 186.35187:18 187.04099:243 188.03409:19 188.04741:50 189.05482:64 190.99789:51 195.04192:62 195.05302:22 196.04897:27 197.05284:60 197.06909:59 198.05605:18 198.06187:40 199.04344:36 200.0451:25 203.84918:25 208.9019:19 210.0312:30 211.03607:66 211.08559:21 212.04617:147 212.95076:35 213.04663:76 213.05479:39 215.02881:25 223.03331:78 227.03374:2627 228.03555:447 228.05734:31 228.39192:24 229.04866:688 229.42505:23 230.03525:20 230.05081:65 233.85829:22 239.03331:186 240.03474:42 240.04837:67 241.03731:24 241.05154:116 242.02243:24 245.02711:23 250.58089:20 251.29486:20 252.24069:24 253.03648:20 255.02887:4592 256.02951:604 256.03839:492 256.09222:58 257.04004:495 257.05481:82 257.09286:19 257.3952:26 258.04593:126 258.06516:18 259.05753:49 267.01691:28 267.02884:90 267.06458:27 267.35587:27 275.14703:23 282.26361:30 283.01172:18 283.02658:29 284.03067:6024 284.90591:28 285.03854:11895 286.03989:2109 286.14423:23 287.04312:203 287.05902:67 289.04312:20 314.04077:55 315.38138:18 319.6304:20 327.05215:20 328.61243:18 329.0481:30 356.44083:21 370.97061:18 400.08817:22 413.09:30 431.09686:10231 431.20795:18 285.03854; C15H9O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 255.02887; C14H7O5; O=CC2=C(O)C=C(O)C=C2(OCC1=CC=C(O)C=C1) 227.03374; C13H7O4; OC1=CC=C(C=C1)COC2=CC(O)=CC(O)=C2 146.05832; C6H10O4; OC1COC(C)C(O)C1(O) C21H20O6_890 0 0 0 0 0 0 1221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-794 GG_Root_Neg 1221 3.09 367.1165 7 [M-H]- C21H20O6 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H20O6 367.11649:1221 368.11984:321 369.1232:917 176.073:19 202.02184:20 240.03983:23 285.04538:49 305.07681:20 308.10767:30 352.08356:18 367.12039:72 C21H22O10_1138 0 0 0 0 0 0 3716 0 0 0 1034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-938 GG_Root_Neg 3716 3.57 433.1136 3.76 [M-H]- C21H22O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H22O10 433.11359:3716 434.11694:660 435.1203:189 93.03246:19 117.0299:18 136.04213:20 161.02501:20 181.05412:20 194.04579:22 219.02768:62 253.04768:38 313.06787:182 313.08429:17 343.09286:19 415.10883:19 433.10577:77 C21H22O5_837 0 0 0 0 0 0 2726 0 0 0 1315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-729 GG_Root_Neg 2726 3.44 353.1379 9.07 [M-H]- C21H22O5 Top hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 21 C21H22O5 353.13791:2726 354.14126:846 355.14462:132 135.03796:20 135.04744:63 135.05748:18 136.04948:18 149.06111:47 159.0751:23 203.06833:92 295.05701:20 336.13101:22 353.13968:229 203.06833; C12H11O3; O=CC1=CC=C(O)C(=C1(O))CC=C(C)C 135.04744; C8H7O2; OC1=CC(OC)=CC=C1C 150.07135; C9H10O2; OC1=CC=CC(=C1)CCCO C21H22O6_897 0 0 0 0 0 1950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-878 GG_LeafStem_Neg 1950 3.29 369.1345 7.93 [M-H]- C21H22O6 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H22O6 369.13446:1950 370.13781:575 371.14117:192 58.03511:18 149.09886:21 164.01538:25 176.01332:21 176.08395:19 193.07713:38 193.0874:192 194.08031:19 232.08456:25 233.12259:25 341.13492:22 368.20911:21 369.12683:76 C21H25NO6_959 0 0 0 0 0 0 0 0 0 0 0 1260 0 1151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-348 LE_FruitGreen_Neg 1260 3.1 386.1591 5.56 [M-H]- C21H25NO6 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H25NO6 386.15906:1260 387.16241:377 388.16577:17 130.08282:25 130.0916:18 156.06508:16 229.08902:25 230.08426:18 312.15961:19 313.17017:16 313.28601:16 386.16165:79 C21H28N4O6_1128 0 4886 356 0 0 0 0 0 0 1239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8260 0 0 0 AC_Leaf_Neg-497 ZM_Leaf_Neg 8260 3.92 431.1913 3.55 [M-H]- C21H28N4O6 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H28N4O6 431.19128:4886 432.19463:1232 433.19799:4073 89.02463:16 119.03576:17 131.03175:18 143.04568:17 153.09883:23 161.04652:36 179.05989:59 223.12949:23 225.07045:18 271.27182:20 385.16794:23 385.18719:58 387.19:17 431.19089:216 C21H32O10_1175 0 0 0 0 0 0 0 0 0 0 0 4476 1976 3934 0 0 0 0 0 0 0 0 0 0 651 308 0 0 0 0 0 LE_FruitGreen_Neg-443 LE_FruitGreen_Neg 4476 3.65 443.1916 2.93 [M-H]- C21H32O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H32O10 443.19159:4476 444.19494:1124 445.1983:18 71.01073:20 119.0312:32 443.19888:264 C21H32O9_1102 0 0 0 0 0 0 0 0 0 0 0 0 1188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-653 LE_LeafStem_Neg 1188 3.07 427.1979 4.07 [M-H]- C21H32O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H32O9 427.19794:1188 428.20129:269 429.20465:347 101.02668:17 149.04776:34 153.0927:66 153.10158:23 179.05461:19 205.12025:78 267.13547:16 367.17752:17 60.0204; C2H4O2 162.05_C6H10O5 (Hex) C21H34O11_1414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19841 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1120 OP_Root_Neg 19841 4.3 507.207 4.34 [M+FA-H]- C21H34O11 Third hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 21 C21H34O11 507.20734:19841 508.21069:6449 509.21405:3723 59.00928:24 59.01596:68 60.01769:17 61.01507:17 71.01289:66 87.00851:16 89.02225:137 101.01868:32 112.02061:18 113.01836:16 113.02598:34 119.03705:16 125.02173:43 125.02824:50 126.02473:17 131.03114:99 131.03729:95 139.0359:18 149.04283:301 150.04388:16 161.04416:42 191.04742:32 191.056:36 195.04922:16 215.63965:17 233.0564:18 276.82034:16 283.38181:17 293.08658:645 294.08521:24 294.1088:16 295.10349:23 296.29776:17 401.10364:16 409.94711:16 428.27432:18 461.20377:1167 462.19312:119 462.21436:153 463.21671:68 464.21384:17 465.22491:17 465.24152:18 507.17749:40 293.08658; C11H17O9; OC2COC(OCC1OCC(O)C(O)C1(O))C(O)C2(O) 149.04283; C5H9O5; OC1OCC(O)C(O)C1(O) C21H34O8_1243 0 0 0 0 0 0 0 711 0 0 0 0 1629 0 0 543 0 0 0 0 0 0 0 0 4963 0 0 0 0 0 0 ST_LeafStem_Neg-553 ST_LeafStem_Neg 4963 3.7 459.2238 4.49 [M+FA-H]- C21H34O8 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H34O8 459.22385:4963 460.2272:1204 461.23056:395 459.22696:86 C21H36O10_1378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10280 0 0 0 0 0 0 0 0 0 OP_Root_Neg-1055 OP_Root_Neg 10280 4.01 493.2289 5.17 [M+FA-H]- C21H36O10 Just top hit in msfinder was asssigned as the representative structure Formula predicted 3 Formula predicted Formula predicted 21 C21H36O10 493.22891:10280 494.23226:5652 495.23562:1055 71.00721:16 71.01193:76 73.02997:16 86.99319:16 87.00648:30 97.02827:18 101.02477:131 102.02998:34 113.02043:22 113.02631:53 114.03555:16 116.03458:16 129.02249:16 131.03572:16 159.0276:18 159.03372:36 159.04527:18 161.04463:178 162.05055:15 162.05809:28 179.03659:20 233.06966:37 263.07629:16 264.08493:18 315.17941:776 316.1857:192 317.21774:16 447.22427:1680 448.22925:394 449.22672:64 132.0449; C5H8O4; OCC1OCC(O)C1(O) 154.348; C10H18O; CC(C)=CCC\C(C)=C\CO C21H36O11_1274 0 0 0 0 0 0 0 0 0 0 0 0 1124 0 0 0 0 0 0 0 0 0 0 0 1700 0 0 0 0 0 0 ST_LeafStem_Neg-567 ST_LeafStem_Neg 1700 3.23 463.2159 3.75 [M-H]- C21H36O11 Formula predicted Formula predicted 3 Formula predicted Formula predicted 21 C21H36O11 463.21594:1700 464.21929:527 465.22265:102 89.02216:78 89.03002:32 90.02044:21 152.70654:19 162.04893:21 202.93182:19 265.5864:40 275.08243:18 332.168:20 416.17749:20 463.17093:27 463.22308:75 C21H36O11_1422 0 0 0 0 0 0 0 0 0 0 0 357 1853 0 0 0 0 0 0 0 0 6619 0 0 4180 0 0 0 0 0 0 ST_LeafStem_Neg-647 OP_Root_Neg 6619 3.82 509.2239 3.75 [M+FA-H]- C21H36O11 [M+FA-H]- of 1274 Formula predicted 3 Formula predicted Formula predicted 21 C21H36O11 509.22394:4180 510.22729:1187 511.23065:253 71.01174:39 89.0216:64 113.02244:18 125.01943:28 131.03542:41 149.04382:26 191.05396:36 233.06781:20 293.07571:18 332.17358:19 463.21942:393 464.20239:40 464.2225:39 465.08942:21 465.21005:20 465.23361:27 509.21973:108 C22H20O11_1237 0 0 0 0 0 0 0 1502 459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-554 GM_LeafStem_Neg 1502 3.18 459.0896 5.93 [M-H]- C22H20O11 Formula predicted Formula predicted 3 Formula predicted Formula predicted 22 C22H20O11 459.08963:1502 460.09298:331 461.09634:57 85.02533:20 111.00836:25 121.02914:155 122.02871:39 127.04285:78 189.05275:19 259.02225:22 388.18365:19 459.11362:21 C22H22O12_1323 0 0 0 421 0 0 0 0 0 0 0 0 0 0 568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 isorhamnetin-3-O-glucoside MT_Flower_Neg 568 2.75 477.10385 4.38 [M-H]- C22H22O12 no MS/MS obtained Formula predicted 3 Formula predicted Formula predicted 22 C22H22O12 59.84738:24 96.02041:41 115.84939:18 125.02319:60 128.17557:31 133.02475:33 149.03137:42 150.99684:24 151.00534:107 152.00348:27 153.0154:43 162.0269:21 165.02444:39 169.01883:33 173.02779:20 175.04085:28 177.01607:37 178.99699:79 180.00237:28 191.0665:30 193.0157:28 198.02855:34 199.03931:186 200.05998:20 200.46144:38 203.02846:23 204.03674:29 204.04518:46 205.06252:30 206.0528:22 209.91103:38 212.03815:18 215.03426:45 219.07716:18 224.7849:26 226.02034:27 227.02473:36 227.03654:75 227.04546:60 228.04134:20 230.05595:29 230.31818:25 231.06679:19 234.02165:23 239.01892:30 241.11464:18 242.01801:87 242.03554:23 242.058:26 242.07393:35 242.9267:33 243.02805:1641 244.03262:272 254.01837:33 255.02498:26 257.04391:596 258.04016:29 258.05399:104 259.05499:25 263.01837:23 267.03067:19 268.52228:36 270.01566:207 270.02835:111 270.47598:25 271.01831:678 271.02737:1511 272.03067:271 273.02167:36 281.01068:37 285.04068:1183 286.03598:158 286.05084:334 288.04803:18 288.06271:20 289.07016:19 297.03894:21 297.99786:23 299.00156:48 299.01868:625 299.05286:41 299.0882:43 300.01971:162 300.03085:153 300.38501:31 301.02502:20 301.03647:21 302.05655:35 302.99701:19 313.02618:23 313.07248:39 313.9967:35 314.0419:4024 315.04947:1637 316.05127:278 316.08932:28 317.0621:23 318.23239:21 323.35117:19 329.06561:83 329.30139:20 332.4986:18 338.39767:41 342.0451:25 343.04904:20 354.88165:25 357.06128:145 358.05814:41 387.05731:23 399.05228:27 409.93893:18 452.49762:24 463.08691:29 477.04941:27 477.10507:9444 477.15134:55 314.0419; C16H10O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3 285.04068; C15H9O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 271.02737; C14H7O6; O=CC2=C(O)C=C(O)C=C2(OCC=1C=CC(O)=C(O)C=1) 163.0632; C6H11O5; OCC1OCC(O)C(O)C1(O) C22H22O8_1047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700 0 0 0 0 0 401 0 (-)-Podophyllotoxin OS_Root_Neg 1700 3.23 413.12419 6.26 [M-H]- C22H22O8 Formula predicted Formula predicted 3 Formula predicted Formula predicted 22 C22H22O8 C22H22O9_1306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30392 0 0 0 0 0 0 0 0 0 OP_Root_Neg-952 OP_Root_Neg 30392 4.48 475.1235 5.45 [M+FA-H]- C22H22O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 22 C22H22O9 475.1235:30392 476.12685:14034 477.13021:2561 221.06433:18 224.03329:26 224.04309:16 228.51718:16 252.04312:494 253.04543:33 265.04678:16 266.05829:17 267.06421:5106 267.14026:24 268.04654:17 268.06686:709 269.06403:17 269.07571:39 270.07962:16 280.07147:41 288.74106:21 289.08914:17 309.07654:17 311.08096:21 328.24561:17 351.08871:18 397.08954:38 429.10251:16 429.11536:17 475.08014:16 267.06421; C16H11O4; O=C2C3=C(O)C=CC=C3(OC(C1=CC=C(OC)C=C1)C2) C22H24O10_1199 0 0 0 0 0 0 918 0 0 0 2957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1033 GU_Root_Neg 2957 3.47 447.1276 6.05 [M-H]- C22H24O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 22 C22H24O10 447.12756:2957 448.13091:515 449.13427:115 94.87721:26 108.02085:24 135.00659:29 136.01012:31 150.99731:18 152.00702:18 242.05653:39 243.06398:249 244.06857:30 245.07683:18 309.1478:18 387.11237:47 403.2782:18 447.13474:38 C22H36O6_995 0 0 0 0 0 0 0 0 0 4064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1158 GU_LeafStem_Neg 4064 3.61 395.2431 10.44 [M-H]- C22H36O6 Formula predicted Formula predicted 3 Formula predicted Formula predicted 22 C22H36O6 395.24307:4064 396.24642:908 397.24978:159 265.52795:18 277.2067:125 277.21487:416 278.21472:62 278.233:18 279.22806:21 395.2392:72 C23H22O12_1359 0 0 0 0 0 665 0 0 0 1280 0 0 0 0 404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1536 GU_LeafStem_Neg 1280 3.11 489.0987 4.86 [M-H]- C23H22O12 Formula predicted Formula predicted 3 Formula predicted Formula predicted 23 C23H22O12 489.09872:1280 490.10207:412 491.10543:592 206.58604:19 213.05426:25 255.02391:21 284.02567:58 284.04462:21 285.03601:29 287.05551:19 288.0697:21 489.09912:148 C23H24O10_1239 0 0 0 0 0 0 1660 0 0 0 3097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1068 GU_Root_Neg 3097 3.49 459.1291 3.94 [M-H]- C23H24O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 23 C23H24O10 459.12906:3097 460.13241:723 461.13577:121 148.01738:21 185.06779:23 191.03285:18 253.07442:20 253.08763:59 254.09398:51 295.06485:24 297.07632:258 298.06937:18 298.09039:18 459.12491:36 459.13702:91 C23H42NO7P_1303 0 0 0 1198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-684 AT_LeafStem_Neg 1198 3.08 474.2626 10.16 [M-H]- C23H42NO7P Formula predicted Formula predicted 3 Formula predicted Formula predicted 23 C23H42NO7P 474.26257:1198 475.26592:849 476.26928:120 78.96027:23 173.00946:19 474.26218:178 C24H20O11_1345 0 0 0 0 0 0 0 0 1137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-772 GM_Root_Neg 1137 3.06 483.0922 4.3 [M-H]- C24H20O11 Formula predicted Formula predicted 3 Formula predicted Formula predicted 24 C24H20O11 483.09219:1137 484.09554:326 485.0989:216 185.09735:21 262.06155:20 306.06311:23 333.04108:18 334.06476:19 363.05219:18 483.0658:20 483.09409:140 C24H22O11_1347 0 0 0 0 0 0 0 0 5983 0 0 0 0 0 0 0 0 1089 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-776 GM_Root_Neg 5983 3.78 485.108 3.61 [M-H]- C24H22O11 Formula predicted Formula predicted 3 Formula predicted Formula predicted 24 C24H22O11 485.108:5983 486.11135:1294 487.11471:246 171.92476:21 189.0162:44 189.03917:27 215.02698:18 227.03743:21 257.03854:24 259.03061:88 259.0419:55 270.01633:18 271.02646:20 289.03177:18 290.0416:59 319.05463:18 322.06549:22 366.06406:24 378.06461:24 379.05368:22 379.07715:20 380.06302:19 380.08707:24 380.10263:19 412.33066:25 485.10986:477 485.13965:18 C24H22O12_1387 0 0 0 0 0 0 0 0 10909 0 0 0 0 0 0 0 0 903 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-801 GM_Root_Neg 10909 4.04 501.102 3.51 [M-H]- C24H22O12 Formula predicted 4th hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 24 C24H22O12 501.10199:10909 502.10534:3326 503.1087:690 132.02557:20 147.04097:20 149.01688:20 157.02902:18 159.03708:20 162.02211:18 175.03281:20 175.04016:23 189.02399:18 193.06213:24 200.03922:21 203.03258:57 216.04144:25 219.03238:25 251.08258:23 277.08911:20 293.07889:20 293.08884:21 295.11307:24 307.06451:18 333.08493:18 337.07358:106 338.07172:28 349.08777:18 351.06769:47 381.06699:25 383.0574:24 394.05243:18 460.13464:18 501.10516:1310 C24H22O16_1557 0 0 0 0 0 2359 0 0 0 1311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1512 GG_LeafStem_Neg 2359 3.37 565.0832 3.86 [M-H]- C24H22O16 Formula predicted Formula predicted 3 Formula predicted Formula predicted 24 C24H22O16 565.08319:2359 566.08654:654 567.0899:226 179.00757:23 199.89148:22 209.0322:18 210.04634:18 231.03297:24 243.02151:25 270.0145:18 270.02548:26 272.01749:18 287.00812:20 311.0289:27 316.01797:299 317.00717:18 317.0278:20 317.0452:23 357.02771:19 428.00363:18 444.07776:19 521.00153:20 521.09497:502 521.13318:19 522.0993:60 523.0802:24 523.112:30 563.12762:22 565.06769:18 C24H26O13_1450 0 0 0 0 0 0 0 0 6065 0 0 0 0 0 0 0 0 4122 0 0 0 0 0 0 0 0 0 0 0 0 0 GM_Root_Neg-835 GM_Root_Neg 6065 3.78 521.1295 3.83 [M-H]- C24H26O13 Formula predicted Formula predicted 3 Formula predicted Formula predicted 24 C24H26O13 521.12952:6065 522.13287:1979 523.13623:432 103.00367:21 103.01036:22 135.05006:46 148.01773:18 149.01611:18 162.03052:33 163.05089:18 166.03416:18 181.0533:38 190.02348:18 191.03578:144 191.06825:18 192.0403:42 203.03984:18 206.05234:20 209.03329:18 220.03706:18 221.04318:58 222.04599:20 233.04515:23 239.05565:19 253.09438:20 255.09442:19 257.04865:18 260.95316:21 269.08102:39 295.08008:18 295.08905:18 297.07803:122 315.08493:366 316.07562:18 316.09427:42 324.09378:18 328.09109:21 339.09991:18 345.09482:70 346.08481:20 357.10104:137 358.08426:18 369.0896:20 375.09946:22 389.09079:18 404.23346:18 417.12555:54 417.13959:28 435.12982:455 436.12039:70 436.13971:47 436.16348:18 437.11905:24 438.15161:21 459.13486:67 477.13275:21 478.14209:20 521.11047:24 C24H28O12_1412 0 0 0 0 2594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-699 AT_Root_Neg 2594 3.41 507.1485 3.91 [M-H]- C24H28O12 Formula is correct, and phenylpropanoic acid moiety should be existed Formula predicted 3 Formula predicted Formula predicted 24 C24H28O12 507.14847:2594 508.15182:1084 509.15518:577 134.0352:36 134.04582:29 149.01778:30 150.0271:22 151.03749:27 152.03351:20 165.05003:57 165.06017:44 177.05843:34 179.02422:22 193.04314:63 193.05243:140 194.04736:18 194.06134:23 195.07445:18 196.07129:18 197.07706:23 254.08011:21 255.0974:18 267.06525:22 341.09845:18 342.10352:18 342.11484:23 389.11404:41 389.12781:63 390.12982:22 507.14316:37 C24H30O3_884 0 0 0 0 0 110932 1075 0 0 1681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-931 GG_LeafStem_Neg 110932 5.05 365.2114 8.51 [M-H]- C24H30O3 Formula predicted Formula predicted 3 Formula predicted Formula predicted 24 C24H30O3 365.2114:1681 366.21475:511 367.21811:165 159.04671:18 173.05327:19 189.09076:21 201.08751:18 203.10611:30 259.16479:154 259.1814:31 309.04837:18 338.06421:20 352.10233:30 365.21753:77 C24H44O25S_1999 3716 0 1111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-548 AC_Bulb_Neg 3716 3.57 763.1844 1.68 [M-H]- C24H44O25S Formula predicted Formula predicted 3 Formula predicted Formula predicted 24 C24H44O25S 763.18439:3716 764.18774:1073 765.1911:402 96.96009:48 96.9651:46 98.95573:28 179.05302:18 213.95264:18 587.56061:18 601.14978:20 665.19:17 665.23761:16 718.08704:21 718.11444:17 718.14185:16 763.13531:16 763.16699:92 763.18695:267 C25H26O5_1031 0 0 0 0 0 0 1087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-869 GG_Root_Neg 1087 3.04 405.1697 8.87 [M-H]- C25H26O5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 25 C25H26O5 405.16971:1087 406.17306:250 407.17642:76 122.0326:19 135.04286:29 161.0238:22 161.09555:23 185.79053:21 216.08029:39 219.10609:20 235.08951:24 235.09993:54 303.1781:22 333.09897:23 405.16086:137 C25H29N3O7S_1431 0 0 0 0 1072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-724 AT_Root_Neg 1072 3.03 514.1636 3.27 [M-H]- C25H29N3O7S Formula predicted Formula predicted 3 Formula predicted Formula predicted 25 C25H29N3O7S 514.16357:1072 515.16692:537 516.17028:103 205.06619:24 348.23337:24 424.10376:20 425.56644:33 434.21545:145 435.19672:57 435.22903:18 436.19385:20 514.14355:18 514.17053:20 C25H32O4_992 0 0 0 0 0 6429 0 0 0 6837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1154 GU_LeafStem_Neg 6837 3.83 395.2215 8.77 [M-H]- C25H32O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 25 C25H32O4 395.22147:6837 396.22482:2769 397.22818:381 121.02522:20 124.04657:30 161.05742:67 173.06415:19 187.08273:25 189.09206:31 205.07744:20 207.09593:20 230.09599:18 243.1199:18 251.0849:20 256.05643:18 259.1712:379 260.17215:64 283.05853:19 283.12299:23 295.13397:20 395.18228:25 395.21997:458 C26H30O16_1653 0 0 0 0 0 6744 0 0 0 457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1587 GG_LeafStem_Neg 6744 3.83 597.1437 2.96 [M-H]- C26H30O16 Formula predicted Formula predicted 3 Formula predicted Formula predicted 26 C26H30O16 597.14368:6744 598.14703:2474 599.15039:408 122.03224:22 125.01969:18 133.00755:19 167.03487:83 177.0097:20 177.022:40 193.0455:23 193.05487:24 195.02898:19 197.04521:20 209.04529:106 210.05023:27 233.04948:20 239.04758:79 239.05951:48 239.06705:39 241.05721:22 265.0545:21 269.05447:58 269.06464:34 269.08319:20 277.01242:18 281.05667:18 281.07291:25 299.06924:18 299.08252:42 307.05853:23 312.06601:18 329.10803:24 330.08789:19 345.06348:20 349.06061:22 353.08401:18 367.05112:21 387.06754:77 387.08987:20 388.07208:38 388.09573:20 397.08264:18 399.09384:20 417.07507:21 417.09854:19 429.0817:18 477.11035:18 478.12283:28 479.10248:20 489.12198:21 507.09097:20 507.10883:62 508.11591:29 597.14514:459 C26H32O11_1447 0 0 0 379 732 0 0 1016 0 0 0 0 0 0 660 0 0 0 0 0 0 0 0 0 0 0 0 0 703 0 727 GM_LeafStem_Neg-634 GM_LeafStem_Neg 1016 3.01 519.1859 4.42 [M-H]- C26H32O11 Formula predicted Formula predicted 3 Formula predicted Formula predicted 26 C26H32O11 519.18591:1016 520.18926:247 521.19262:77 113.02083:23 125.76756:20 143.03746:26 153.01482:18 162.05573:27 179.05043:78 267.06442:20 268.07214:18 281.08191:21 308.08905:20 309.06665:63 309.09653:23 324.09943:18 339.11612:37 517.17834:23 517.19788:18 518.1803:28 C26H34N2O16_1731 0 0 0 0 0 0 0 0 0 0 0 1751 0 2771 0 0 0 0 0 0 0 0 0 0 0 664 0 0 0 0 0 LE_Ripe_Neg-881 LE_Ripe_Neg 2771 3.44 629.1849 2.7 [M-H]- C26H34N2O16 Formula predicted Formula predicted 3 Formula predicted Formula predicted 26 C26H34N2O16 629.18488:2771 630.18823:1044 631.19159:125 113.02316:39 159.03006:38 213.06442:58 218.07924:22 224.10364:20 231.07646:38 232.0844:18 254.08752:16 261.09262:18 375.76428:17 394.09818:21 413.48303:17 513.14337:19 514.16339:40 629.18311:227 629.21326:33 C26H40O9_1380 0 0 0 0 0 0 0 0 0 0 0 344 13429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-811 LE_LeafStem_Neg 13429 4.13 495.26 5.92 [M-H]- C26H40O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 26 C26H40O9 495.25998:13429 496.26333:3621 497.26669:779 53.00501:32 59.01155:16 73.02753:19 85.02685:27 101.02271:50 113.01859:21 113.02523:20 113.03148:17 119.03791:21 136.05115:20 143.03285:16 145.03374:16 149.04933:26 151.08032:56 152.0768:18 152.08519:78 152.09438:16 161.04396:16 161.05251:18 218.13576:24 219.13741:27 221.06647:17 273.17847:18 291.19275:38 292.20197:20 292.82916:16 343.17776:23 418.2413:16 435.23917:211 435.24942:103 435.27206:18 436.23077:23 436.2435:38 436.26495:21 453.23672:67 453.26743:67 454.25818:19 495.25784:817 495.31232:35 152.0852; C9H12O2 42.02112; C2H2O; O=CC 60.00842; C2H4O2; O=C(O)C C27H30O14_1579 0 0 0 0 0 0 2409 0 0 0 879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557 0 0 0 Apigenin-8-C-glucoside-2'-rhamnoside GG_Root_Neg 2409 3.38 577.15628 3.86 [M-H]- C27H30O14 the alignment mis-assignment was occurred. Formula predicted 3 Formula predicted Formula predicted 27 C27H30O14 65.0676:25 75.3624:18 82.58421:29 89.02271:25 95.2318:19 101.0221:24 103.03741:86 117.03085:22 117.03768:51 149.01683:19 163.03954:22 163.05537:22 174.99428:24 175.00569:51 206.94862:29 209.2567:21 221.02779:19 223.01918:20 225.12494:27 229.01016:23 236.25995:20 246.51434:24 249.05731:18 251.05984:21 259.02536:27 268.04742:26 269.04797:124 269.06552:21 270.04202:20 279.05563:25 281.04132:114 282.04749:145 282.0607:47 283.05188:18 287.53305:30 288.23502:41 288.57004:27 289.48151:36 292.96994:28 293.00497:27 293.04471:8695 293.96304:24 294.0257:20 294.04718:1519 294.08133:18 295.04117:163 295.05725:101 296.05228:59 296.06281:44 297.07239:28 300.43799:18 307.04205:18 308.19257:21 309.05649:30 309.08713:36 311.05411:1257 311.24875:18 312.05167:227 312.07492:18 313.06039:28 313.07187:67 316.03436:27 318.00027:21 323.03165:20 323.05765:90 324.06277:22 333.04303:28 335.04669:20 335.06268:30 335.07413:21 341.05008:41 341.06061:134 341.07574:97 342.07007:67 363.98276:20 371.07468:32 392.91971:22 395.06827:21 396.09003:20 411.28363:20 412.22153:37 412.91782:20 413.0881:3767 413.14307:29 413.70734:27 414.08972:1050 415.09302:187 415.11441:30 416.09363:20 431.10675:22 457.11307:280 458.12811:29 459.11292:20 459.12689:23 466.87057:20 472.55005:28 482.16425:18 518.47717:24 568.74811:30 575.22406:19 576.88068:30 576.91046:19 577.15479:6832 577.21552:18 293.04471; C17H9O5; CCOC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1 164.06669; C6H12O5; OC1OC(C)C(O)C(O)C1(O) 120.04172; C4H8O4; OCC(O)C(O)CO C27H30O14_1583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1430 0 0 1624 0 0 0 Apigenin-7-O-neohesperidoside ZM_Leaf_Neg 1624 3.21 577.15628 4.34 [M-H]- C27H30O14 Formula predicted Formula predicted 3 Formula predicted Formula predicted 27 C27H30O14 54.62085:18 100.05186:27 117.0363:22 121.0247:21 146.75769:18 182.06898:23 197.0692:18 211.03279:23 240.02711:25 241.03583:25 244.31311:23 247.26549:29 253.04247:26 261.68646:33 267.02209:28 268.026:234 268.0361:975 269.04303:9517 270.01456:21 270.04791:1678 271.03705:20 271.05219:161 272.07205:25 272.14349:27 277.33688:21 282.19901:31 285.72958:23 291.0585:35 293.03802:20 298.84702:21 311.05261:80 311.07214:20 312.05569:23 341.06085:20 348.76727:25 353.70807:28 354.55234:21 371.06824:32 413.07199:21 413.08398:25 414.09531:20 431.09851:18 432.10397:23 467.60925:21 526.80194:20 577.11462:21 577.15601:9351 C27H30O15_1630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1352 0 0 0 0 12308 0 0 0 Kaempferol-7-O-neohesperidoside ZM_Leaf_Neg 12308 4.09 593.15119 4.33 [M-H]- C27H30O15 4th hit was used by considering unique masses and taxonomy, identified by positive Formula predicted 3 Formula predicted Formula predicted 27 C27H30O15 115.03891:18 136.01323:21 145.42706:20 149.99762:20 151.00131:51 152.00357:27 165.01541:18 183.04288:26 190.54153:18 212.04857:20 229.04378:26 251.79727:21 255.03276:21 257.03778:56 270.05298:20 284.03351:287 284.04739:43 285.03879:4140 285.28558:25 286.04028:634 286.05618:72 287.03778:86 287.04861:56 297.06952:28 299.05927:21 323.05219:20 327.04907:70 327.05972:51 330.0831:22 339.0488:37 369.09323:19 413.06995:24 429.08484:87 429.09558:40 437.6586:21 445.10309:20 447.08005:35 448.09482:30 459.12674:40 593.15259:3121 C27H32O14_1596 0 0 0 0 0 0 0 0 0 0 0 0 4486 439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Naringin LE_LeafStem_Neg 4486 3.65 579.17193 4.38 [M-H]- C27H32O14 Formula predicted Formula predicted 3 Formula predicted Formula predicted 27 C27H32O14 90.02922:36 93.03337:19 107.01168:41 113.02458:18 119.04712:75 125.02921:18 126.03242:31 131.04306:20 137.01817:18 143.04555:19 145.02934:90 146.03502:35 151.00246:2207 152.00087:80 152.0069:90 161.02185:20 164.01839:30 165.01956:20 165.03456:18 167.03073:19 175.0006:20 175.00751:24 177.01573:59 177.02379:42 191.03758:62 193.00999:25 193.0182:67 205.01906:28 211.03249:38 217.0184:18 227.06519:24 234.80307:20 235.0197:162 235.03166:67 236.01941:23 243.10684:20 246.01375:19 247.02341:20 251.04907:21 269.03683:18 271.03818:18 271.06006:3315 272.06479:566 273.06918:61 277.03918:20 295.05136:88 297.05014:46 299.2959:21 301.43631:25 302.75919:20 313.06384:144 313.08026:51 313.09467:19 324.06329:18 339.07462:141 373.10538:18 379.08405:24 397.10168:20 433.13525:18 441.11053:24 459.09851:196 459.11215:778 459.13776:79 460.10934:74 460.13345:49 461.1124:18 461.12308:39 480.84219:35 499.5116:26 563.01959:22 577.15155:51 578.15326:21 579.12372:21 579.1712:9872 579.21631:19 579.2536:37 C27H32O15_1650 0 0 0 0 0 0 1254 0 0 0 1014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1197 GG_Root_Neg 1254 3.1 595.1675 3.5 [M-H]- C27H32O15 Formula predicted Formula predicted 3 Formula predicted Formula predicted 27 C27H32O15 595.16748:1254 596.17083:331 597.17419:86 120.01971:25 239.04839:17 239.05696:21 243.71599:20 251.05717:18 269.06689:21 270.11349:20 330.08377:23 383.08801:24 386.15295:20 401.09705:20 475.12961:21 477.14465:20 486.22736:21 593.15137:19 595.16278:70 C27H32O16_1690 0 0 0 0 0 9429 1760 0 0 40682 10190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1753 GU_LeafStem_Neg 40682 4.61 611.1618 3 [M-H]- C27H32O16 Formula predicted Formula predicted 3 Formula predicted Formula predicted 27 C27H32O16 611.1618:40682 612.16515:12848 613.16851:2431 81.02616:20 109.02631:18 113.02257:22 123.043:18 125.01888:20 125.02746:18 132.77835:18 155.03781:24 158.1283:18 165.02148:25 165.05214:25 166.0235:26 167.03261:221 167.71243:20 179.03319:26 191.03963:39 196.07831:18 197.03979:86 199.05083:23 209.04416:1239 210.05055:70 210.05704:20 211.05696:20 221.04973:18 230.71678:20 235.02925:18 239.05548:750 240.0554:100 241.06146:44 242.05858:21 251.05183:79 262.69879:23 263.05768:23 266.30646:19 269.06335:251 270.0784:42 271.27496:20 275.05771:20 281.06326:61 282.06104:24 307.03036:20 307.0401:17 311.07767:67 311.90485:18 320.29587:23 323.07819:102 329.08719:151 338.05637:20 359.08118:21 359.10046:38 360.11066:30 361.12546:20 371.07898:398 372.06738:22 372.08539:121 373.08752:22 383.06241:24 401.08926:412 402.08817:84 402.11978:24 413.09326:18 431.09351:82 431.10962:24 432.08987:19 434.25986:20 449.14615:22 473.09442:67 473.11963:21 474.11844:21 475.1001:21 491.11761:451 491.1507:22 492.10797:68 492.12671:93 503.10928:27 504.12183:22 521.16211:24 522.14264:19 557.11456:23 575.13495:20 594.14996:19 611.16095:2623 120.0433; C4H8O4 C27H46O14_1644 0 0 0 0 0 1845 656 0 0 0 1077 0 0 0 0 0 0 0 0 0 0 0 0 0 440 0 0 0 0 0 0 GU_Root_Neg-1355 GG_LeafStem_Neg 1845 3.27 593.2739 10.14 [M-H]- C27H46O14 Formula predicted Formula predicted 3 Formula predicted Formula predicted 27 C27H46O14 593.27386:1077 594.27721:214 595.28057:44 116.93189:20 141.01665:23 152.99319:75 241.01657:26 277.22253:20 315.04483:25 593.26227:60 593.28174:133 C28H38O13_1606 0 0 0 0 0 0 0 0 0 0 0 0 1196 0 0 0 0 0 0 0 0 0 0 0 3027 959 0 0 0 0 0 ST_LeafStem_Neg-828 ST_LeafStem_Neg 3027 3.48 581.2232 4.14 [M-H]- C28H38O13 Formula predicted Formula predicted 3 Formula predicted Formula predicted 28 C28H38O13 581.22321:3027 582.22656:898 583.22992:206 59.01483:24 89.02404:18 89.02847:20 119.03422:47 133.02885:19 149.04794:18 161.04301:20 179.05576:20 202.05554:21 205.09143:19 235.10703:19 341.09576:19 371.16443:20 401.16553:18 533.25165:25 534.24109:19 535.27118:25 547.10498:24 580.26721:21 581.21967:222 C29H28N2O12_1647 0 0 0 0 0 0 0 0 0 1808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-1724 GU_LeafStem_Neg 1808 3.26 595.1664 3.15 [M-H]- C29H28N2O12 Formula predicted Formula predicted 3 Formula predicted Formula predicted 29 C29H28N2O12 595.16644:1808 596.16979:823 597.17315:394 235.03008:21 239.03885:28 271.06058:22 307.069:18 314.06189:18 343.09052:21 352.98651:24 355.07504:49 355.099:22 356.07672:18 365.14075:24 369.13321:20 385.09149:20 457.12027:22 488.14468:20 577.39838:23 593.10461:20 593.13702:19 595.15814:168 595.18109:47 C29H30O17_1787 0 0 0 0 0 1008 0 0 0 1276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1681 GU_LeafStem_Neg 1276 3.11 649.144 3.87 [M-H]- C29H30O17 Formula predicted Formula predicted 3 Formula predicted Formula predicted 29 C29H30O17 649.14398:1008 650.14733:415 651.15069:115 165.02211:26 271.73947:19 353.05258:19 353.0748:18 366.07791:18 383.06302:20 383.07797:18 444.09885:26 564.15234:18 605.12476:18 605.15179:34 605.16559:20 606.16412:20 609.18884:18 649.13605:90 649.16144:19 C29H34O17_1794 0 0 0 0 0 26320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1696 GG_LeafStem_Neg 26320 4.42 653.1711 4.74 [M-H]- C29H34O17 Formula predicted, CO2, Flavonoid-C-glycosides Formula predicted 3 Formula predicted Formula predicted 29 C29H34O17 653.17114:26320 654.17449:12403 655.17785:2638 107.05208:25 125.01927:20 135.04105:20 135.72388:21 139.04176:19 141.05305:18 165.0578:21 167.02617:25 168.03508:23 173.06329:18 173.08539:20 179.03282:18 189.05058:18 191.06842:18 195.05753:20 198.04997:19 209.04428:172 231.0712:20 239.04768:20 251.05217:19 251.07121:20 255.06303:21 263.0535:27 264.4339:18 273.80978:20 281.07431:30 282.08728:22 284.18222:20 305.06693:25 315.08401:123 316.08011:20 316.09692:37 325.10266:18 325.5856:28 327.0936:20 327.13153:23 329.09708:20 341.09424:18 341.11948:58 345.09195:65 345.10364:85 346.08817:26 346.10107:21 355.04376:35 357.09772:830 357.12653:48 358.09784:163 358.1127:61 359.12045:22 369.11722:18 382.09091:19 383.10947:21 386.09811:18 387.07678:28 387.10645:1134 388.10931:241 389.11798:50 393.02847:20 399.09299:18 399.10977:18 413.12506:18 417.09705:21 417.11548:190 417.12823:127 417.97165:20 418.13306:34 420.11435:24 429.11279:85 430.11777:18 430.13522:24 431.1452:20 441.11755:31 442.10495:21 447.09756:20 447.12268:234 447.14386:102 448.12296:47 448.13513:77 449.12793:39 459.10907:42 459.12866:20 471.13522:23 478.12473:18 478.15985:23 490.14743:19 497.43018:21 502.13876:21 508.09448:21 519.15216:20 520.13544:38 550.17542:30 555.16321:23 563.14252:82 567.17157:66 591.17419:38 609.15582:44 609.18311:279 610.14856:40 610.18805:132 611.20172:18 634.50067:26 653.16937:2115 C30H18O10_1480 0 0 0 0 0 0 3224 0 0 0 2801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1079 GG_Root_Neg 3224 3.51 537.0809 5.74 [M-H]- C30H18O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 30 C30H18O10 537.08093:3224 538.08428:1157 539.08764:155 135.00688:46 136.00644:25 241.0481:18 264.02887:20 265.0387:22 267.01923:22 267.0325:19 268.01334:21 268.03104:19 277.04587:31 280.04019:19 281.04288:315 281.05402:108 282.0546:39 293.0943:24 417.05035:55 428.06281:24 536.11621:18 537.08051:64 C30H26O13_1624 0 0 0 0 0 2125 0 0 0 1177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1570 GG_LeafStem_Neg 2125 3.33 593.1282 2.35 [M-H]- C30H26O13 Formula predicted Formula predicted 3 Formula predicted Formula predicted 30 C30H26O13 593.12817:2125 594.13152:646 595.13488:173 125.02705:19 125.03274:20 175.00627:23 175.03114:19 177.01505:24 178.01805:20 179.03128:21 207.02431:21 217.08385:20 289.06836:39 290.06891:21 290.09695:19 303.04987:21 315.05487:18 327.0549:19 357.61005:20 407.07407:20 425.0766:39 425.09167:25 441.07431:22 452.05338:18 477.11591:19 584.13995:20 593.11884:135 C30H30O18_1845 0 0 0 3177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_LeafStem_Neg-1006 AT_LeafStem_Neg 3177 3.5 677.1326 4.24 [M-H]- C30H30O18 Formula predicted Formula predicted 3 Formula predicted Formula predicted 30 C30H30O18 677.13263:3177 678.13598:2117 679.13934:1314 115.0032:89 117.00826:29 133.01277:880 134.01389:18 153.05544:59 165.04897:21 178.06424:40 179.06639:23 186.99564:18 188.04451:16 188.05217:20 189.05295:23 189.05827:37 190.05963:27 191.06496:27 203.07376:44 203.08212:25 208.03015:18 222.03246:21 222.04807:53 222.05946:91 223.06027:592 224.06787:98 243.99197:21 273.04529:21 326.09482:20 338.06641:76 339.05453:76 339.07599:249 340.07007:76 357.1272:50 357.14615:26 357.16483:21 358.11987:22 358.13834:19 371.06824:20 397.06335:47 400.06345:18 401.11337:22 401.13055:37 412.08911:18 413.10736:20 427.09488:67 427.11227:18 428.11118:39 428.12015:18 429.11557:40 439.53226:21 445.10037:18 445.12759:21 519.14856:18 564.81342:20 645.07458:18 677.12836:18 677.14734:20 339.076; C15H15O9 223.0603; C11H11O5 133.0128; C4H5O5 C30H32O20_1914 0 0 0 0 0 1072 0 0 0 1911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1760 GU_LeafStem_Neg 1911 3.28 711.1426 3.72 [M-H]- C30H32O20 Formula predicted Formula predicted 3 Formula predicted Formula predicted 30 C30H32O20 711.14264:1072 712.14599:259 713.14935:36 300.02206:97 301.03531:76 345.10071:20 463.09238:27 463.11395:20 505.10291:110 507.11218:37 667.14569:48 667.16296:18 668.16388:24 669.15271:20 669.17651:21 C30H36O18_1860 0 0 0 0 0 27916 0 0 0 6398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-1740 GG_LeafStem_Neg 27916 4.45 683.1823 4.36 [M-H]- C30H36O18 Formula predicted Formula predicted 3 Formula predicted Formula predicted 30 C30H36O18 683.18225:27916 684.1856:14032 685.18896:3287 109.02602:20 123.04092:21 133.6402:20 193.04587:47 197.04219:38 197.0511:19 209.01648:43 209.04407:107 210.04224:25 212.07487:19 221.04497:21 239.04663:58 239.0591:41 245.08081:24 247.10748:18 251.05614:49 269.06363:33 269.07758:27 270.06723:21 273.07199:29 283.12878:26 285.06836:18 286.10977:27 287.08603:20 293.06781:38 295.05823:19 300.28253:18 313.07565:31 315.07587:37 315.0889:47 315.09863:21 316.08566:43 316.10379:52 322.88248:22 327.07785:47 345.10239:56 346.09125:18 346.10138:19 357.09586:1528 357.12924:18 357.19803:19 358.07944:24 358.09628:216 358.10721:177 359.09241:32 359.10614:81 369.09262:56 369.1105:19 370.09433:18 384.08432:28 386.58041:19 387.10785:966 388.11044:116 388.13165:21 388.14694:20 389.13617:20 399.12314:69 417.10641:80 417.12311:256 418.09738:25 418.11884:78 429.10349:21 431.14743:18 441.11279:20 442.11868:18 443.1199:20 459.11902:39 460.12469:37 461.20142:18 471.1445:19 472.10657:18 473.12793:18 477.13828:311 478.14597:133 479.13644:22 489.15778:20 490.14352:19 507.13821:43 516.01141:23 519.13727:76 519.16663:39 520.16663:46 521.15533:45 522.17834:20 523.00183:25 549.14594:20 550.17242:18 563.12158:18 563.14264:66 579.16473:36 601.44189:23 639.16241:35 639.19141:177 640.18323:18 640.20544:41 683.18414:2282 683.26843:18 43.997; CO2; O=CO C34H40O18_2028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8567 333 0 0 0 0 0 0 0 OS_Root_Neg-707 OS_LeafStem_Neg 8567 3.93 781.2169 4.73 [M+FA-H]- C34H40O18 New metabolite was proposed by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 34 C34H40O18 781.21692:333 782.22027:76 783.22363:94 366.12393; C14H22O11; O=CCOC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O) C34H43N3O9_1751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3507 0 495 0 0 0 0 ST_LeafStem_Neg-955 ST_LeafStem_Neg 3507 3.54 636.2927 4.45 [M-H]- C34H43N3O9 Formula predicted, predicted by positive Formula predicted 3 Formula predicted Formula predicted 34 C34H43N3O9 636.29272:3507 637.29607:1579 638.29943:390 135.03773:37 163.03662:20 170.05908:23 228.16827:30 257.94492:19 350.1879:28 350.19958:20 464.66031:20 472.24133:43 472.25735:45 526.26904:36 612.2981:23 612.97845:22 634.27228:18 636.22156:18 636.29211:574 636.31439:158 C36H30O10_1712 0 0 0 0 0 0 9843 0 0 0 3652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1248 GG_Root_Neg 9843 3.99 621.1761 7.4 [M-H]- C36H30O10 Formula predicted, biflavonoids Formula predicted 3 Formula predicted Formula predicted 36 C36H30O10 621.17615:9843 622.1795:4100 623.18286:1158 162.02554:65 162.03333:20 203.07495:26 203.08638:27 205.04323:25 229.08005:18 239.0724:18 240.5526:25 255.06885:21 281.03439:18 282.0513:187 283.05258:60 284.06503:19 293.12802:24 297.08014:68 297.79758:23 298.07874:57 307.10947:21 308.03558:23 308.10806:27 319.42413:20 323.06635:19 335.57709:25 336.10617:23 337.12286:45 348.10376:21 348.3497:19 349.1073:20 350.07953:39 356.06812:19 364.12958:21 365.07715:18 365.09396:37 365.10776:52 366.1171:18 376.09485:24 381.13452:141 382.15591:24 402.06885:65 402.08511:22 403.06433:18 407.11282:21 408.12134:18 417.07535:36 417.09067:39 417.10718:22 434.16208:21 453.13657:18 468.11835:18 501.14847:159 501.16711:42 502.16254:20 528.13403:38 603.16998:18 621.17596:852 C37H50N4O9_1885 0 0 0 0 0 0 0 0 0 0 0 1552 16457 450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-683 LE_LeafStem_Neg 16457 4.22 693.347 3.7 [M-H]- C37H50N4O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 37 C37H50N4O9 693.34698:1552 694.35033:437 695.35369:73 365.24387:21 693.35217:203 C38H46O18_2039 0 0 0 0 2709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-851 AT_Root_Neg 2709 3.43 789.2577 5.23 [M-H]- C38H46O18 Formula predicted Formula predicted 3 Formula predicted Formula predicted 38 C38H46O18 789.25769:2709 790.26104:2710 791.2644:1118 71.01325:25 101.02525:56 113.0167:18 113.02525:50 113.0303:19 115.02857:24 134.03258:25 143.03947:18 151.03258:20 165.05408:158 166.05367:21 166.06371:20 174.63246:31 181.04504:20 191.06773:41 191.084:18 193.04491:125 193.05833:97 194.05161:44 195.06366:87 196.06554:18 196.08377:20 197.08115:20 217.0641:27 225.74721:18 235.06261:155 236.05385:56 236.07828:30 266.08203:36 292.08252:25 293.07031:20 326.08759:18 337.05411:20 341.10504:63 342.09485:20 342.11124:79 343.09131:18 355.12238:20 356.12494:20 371.10138:20 383.10474:21 383.11975:99 384.10071:21 385.09476:20 387.1297:19 389.10455:50 389.12653:370 390.10608:18 390.12445:125 390.13541:60 391.11096:34 409.07864:20 431.12842:104 432.12787:51 432.15204:27 433.31873:23 440.48166:18 461.13943:37 462.1546:42 473.16138:20 491.13632:39 491.15988:65 492.14767:46 492.18268:24 494.17126:18 515.13019:35 533.15778:42 533.18604:20 551.17084:585 552.17883:289 553.18835:61 553.22314:18 555.22998:24 719.50122:23 789.22723:18 789.26379:180 789.30469:22 789.33099:18 551.1708; C33H27O8 389.1265; C20H21O8 235.0626; C8H11O8 C38H56O13_1929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40778 0 1425 758 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1693 MT_Flower_Neg 40778 4.61 719.3628 7.57 [M-H]- C38H56O13 Formula predicted Formula predicted 3 Formula predicted Formula predicted 38 C38H56O13 719.36279:40778 720.36614:18278 721.3695:4244 85.02642:18 95.01106:36 113.02444:1256 114.02227:41 114.02806:19 114.37747:18 157.00922:38 175.02586:473 175.05197:24 177.02458:19 235.04445:113 235.05583:23 338.72662:20 349.29214:22 424.19751:18 424.93875:20 520.43463:19 712.02002:20 719.31488:30 719.36255:4758 719.44867:20 C38H58O10_1836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514 0 0 18948 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1264 MT_Root_Neg 18948 4.28 673.3963 9.14 [M-H]- C38H58O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 38 C38H58O10 673.3963:18948 674.39965:8545 675.40301:1744 80.62272:18 113.02321:132 139.00078:21 157.01311:22 176.03423:24 218.03517:18 385.32031:20 439.66882:20 453.3428:38 455.34573:103 455.37347:18 456.35666:28 483.34006:25 483.36343:20 484.33176:27 484.34579:115 485.35544:38 525.49597:18 551.35907:19 551.37964:33 552.38904:19 556.38135:18 569.38763:118 569.4165:19 570.36346:18 570.38861:78 571.37476:18 571.39954:25 573.82391:19 613.37659:109 614.38153:44 615.38574:43 631.3833:134 632.39423:37 632.41504:25 673.39648:2708 673.47205:20 C38H60O9_1812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6888 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1229 MT_Root_Neg 6888 3.84 659.4153 9.31 [M-H]- C38H60O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 38 C38H60O9 659.41534:6888 660.41869:3254 661.42205:596 599.37854:48 599.4057:76 600.39966:98 600.41559:46 601.41254:45 617.40582:159 631.43597:46 659.41748:921 C38H60O9_1904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3330 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Root_Neg-1372 MT_Root_Neg 3330 3.52 705.424 9.31 [M+FA-H]- C38H60O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 38 C38H60O9 705.42395:3330 706.4273:1758 707.43066:325 110.66512:18 307.07907:34 413.69159:18 659.4176:1546 659.49548:66 660.42926:438 661.41425:180 661.45398:35 661.4826:21 661.60455:42 662.40125:21 662.45239:19 705.42065:21 C39H56O15_2001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15486 0 874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1787 MT_Flower_Neg 15486 4.19 763.3542 7.52 [M-H]- C39H56O15 Formula predicted Formula predicted 3 Formula predicted Formula predicted 39 C39H56O15 763.35419:15486 764.35754:8818 765.3609:1970 59.00957:20 101.02155:20 103.0041:23 111.00893:20 113.02492:545 114.02307:18 114.03526:25 129.01439:20 131.03186:18 133.0144:24 134.01787:22 155.03465:53 157.0188:42 157.11247:19 159.02321:19 175.02217:172 176.02481:21 193.03568:67 195.04536:19 217.02823:39 235.04744:341 235.05635:78 235.1799:20 236.03062:20 236.04672:22 237.05125:37 351.85355:33 439.32339:63 477.34674:35 502.31927:19 518.06885:23 575.30603:26 677.34155:135 678.35602:64 679.39545:18 719.36548:2289 720.34875:201 720.37256:778 720.42621:20 721.36969:360 722.37427:21 722.39478:18 723.38812:20 763.35425:654 763.41565:18 43.99981; CO2; O=CO 42.0239; C2H2O C39H62O15_2015 0 0 0 0 0 0 0 0 0 0 0 3117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_FruitGreen_Neg-785 LE_FruitGreen_Neg 3117 3.49 769.4002 5.31 [M-H]- C39H62O15 Formula predicted Formula predicted 3 Formula predicted Formula predicted 39 C39H62O15 769.40021:3117 770.40356:985 771.40692:478 388.79129:16 546.57281:20 769.40057:443 769.45282:18 769.48688:18 C3H8O2S2_76 4039 1510 9448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Root_Neg-69 AC_Root_Neg 9448 3.98 138.9888 2.31 [M-H]- C3H8O2S2 Formula predicted Formula predicted 3 Formula predicted Formula predicted 3 C3H8O2S2 138.9888:9448 139.99215:370 140.99551:969 95.93206:71 96.93828:71 97.93025:38 138.98753:432 C40H36O10_1837 0 0 0 0 0 0 4358 0 0 0 1326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1592 GG_Root_Neg 4358 3.64 675.2242 9.22 [M-H]- C40H36O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 40 C40H36O10 675.22424:1326 676.22759:743 677.23095:257 203.07634:61 334.10785:22 335.07425:22 335.10345:18 336.08557:20 337.10214:21 352.12643:20 457.13684:20 469.12451:25 471.10773:21 471.14679:23 472.13876:18 493.21689:30 495.17337:18 498.13412:18 538.17865:26 674.21613:18 674.7121:23 675.2207:164 C40H36O9_1810 0 0 0 0 0 0 1572 0 0 0 4113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1534 GU_Root_Neg 4113 3.61 659.2265 8.86 [M-H]- C40H36O9 Formula predicted Formula predicted 3 Formula predicted Formula predicted 40 C40H36O9 659.2265:4113 660.22985:2166 661.23321:553 174.90154:18 203.07182:100 204.06241:18 213.04851:18 239.78334:29 263.03378:29 264.08777:20 319.09869:39 332.09274:20 339.11032:22 339.12268:24 361.10504:48 363.11304:24 415.0675:19 428.11383:20 437.15231:18 455.1601:22 481.12811:20 481.14569:19 482.14377:19 483.14151:37 521.19342:42 539.19391:22 539.21558:38 558.01892:22 633.21283:20 659.22589:300 C40H38O10_1847 0 0 0 0 0 0 5759 0 0 0 1897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1602 GG_Root_Neg 5759 3.76 677.2383 8.73 [M-H]- C40H38O10 Formula predicted Formula predicted 3 Formula predicted Formula predicted 40 C40H38O10 677.23834:1897 678.24169:1176 679.24505:202 177.09094:24 201.01846:19 203.07027:23 203.08472:18 219.1179:36 266.06168:31 320.11603:23 335.14426:21 338.14938:21 352.09006:19 363.11307:19 379.12469:21 410.04874:18 457.11749:36 458.1373:18 481.11404:23 521.17407:52 521.18933:37 522.20245:19 539.21637:27 641.20953:20 675.20685:22 677.22974:170 677.2655:20 C41H46O20_2114 0 0 0 0 4005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AT_Root_Neg-861 AT_Root_Neg 4005 3.6 857.251 4.27 [M-H]- C41H46O20 Lignan, but not sure the structure Formula predicted 3 Formula predicted Formula predicted 41 C41H46O20 857.25104:4005 858.25439:3640 859.25775:2001 165.05315:72 165.5307:20 166.06023:27 175.04836:24 176.04839:30 182.04793:20 191.03564:227 192.02715:20 192.03728:40 193.04118:95 193.05183:349 194.04628:44 194.0564:77 195.0576:61 195.06625:136 216.18733:25 233.05209:20 233.06935:26 251.81714:22 341.09952:245 341.11835:36 342.0907:20 342.10892:20 371.12146:22 371.1413:27 371.74692:18 372.10397:34 389.11911:179 389.13776:37 390.11749:23 390.13608:41 391.12503:22 446.84888:24 549.67798:20 645.41199:18 661.15472:45 662.16235:38 662.19171:20 689.68256:20 857.22913:339 857.258:817 857.30237:27 193.0518; C10H7O4 468.13889; C21H24O12; O=CC(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=CC3=CC=C(O)C=C3 196.06728; C10H12O4; O=C(O)CCC=1C=CC(O)=C(OC)C=1 C43H48O24_2185 0 796 0 0 0 0 0 0 0 0 0 0 3115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LE_LeafStem_Neg-1161 LE_LeafStem_Neg 3115 3.49 947.2424 4.35 [M-H]- C43H48O24 Formula predicted Formula predicted 3 Formula predicted Formula predicted 43 C43H48O24 947.24243:3115 948.24578:1959 949.24914:247 143.03558:30 180.99219:16 246.09641:20 271.01614:17 297.03543:16 300.03018:68 301.03845:16 314.03973:32 361.08701:17 416.05237:20 505.15164:16 565.42029:16 591.12244:22 604.07086:17 639.16785:18 723.15479:16 723.17169:20 724.19739:18 741.18372:105 742.20789:39 743.17157:19 744.18262:16 746.48669:17 800.86224:25 936.42249:16 945.26941:16 947.24768:545 C45H66O20_2160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1795 0 0 0 1111 0 0 0 0 0 0 0 0 0 0 0 0 MT_Flower_Neg-1980 MT_Flower_Neg 1795 3.25 925.4067 5.96 [M-H]- C45H66O20 New metabolite was suggested Formula predicted 3 Formula predicted Formula predicted 45 C45H66O20 925.40674:1795 926.41009:1020 927.41345:243 113.02453:112 113.02939:44 175.01193:18 175.02727:217 502.43579:25 652.34827:25 881.41443:569 882.40454:219 882.44019:28 882.48596:29 883.38684:62 883.43658:40 884.4292:18 925.36823:53 925.40521:19 C50H48O24_2243 0 0 0 0 0 0 0 0 0 0 12108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_Root_Neg-1998 GU_Root_Neg 12108 4.08 1031.2443 5.42 [M-H]- C50H48O24 Formula predicted Formula predicted 3 Formula predicted Formula predicted 50 C50H48O24 1031.24426:12108 1032.24761:13773 1033.25097:3750 73.03171:28 101.01742:18 221.06607:20 251.0583:21 253.04839:23 267.06381:6597 267.09152:25 268.0687:1149 269.05048:18 269.06619:83 269.07687:64 269.08847:19 281.06876:18 284.07883:23 309.07343:65 351.09189:22 388.24146:20 393.1116:23 419.25308:18 471.12744:251 471.14093:79 472.11557:25 472.13254:43 473.13834:20 515.1084:19 739.18951:36 740.18103:40 782.23596:21 945.2821:18 1031.24377:939 1031.38367:18 C51H50O25_2257 0 0 0 0 0 0 1046 0 0 0 12052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-1869 GU_Root_Neg 12052 4.08 1061.2615 5.4 [M-H]- C51H50O25 Formula predicted Formula predicted 3 Formula predicted Formula predicted 52 C51H50O25 1061.26147:1046 1062.26482:1625 1063.26818:508 256.97351:19 267.06332:629 268.06061:56 268.07288:45 269.06918:20 297.07416:377 298.08109:181 352.09677:25 381.09937:26 471.14828:21 472.13345:37 501.14368:37 517.23419:23 522.4057:18 1061.25305:118 1061.29651:59 C5H5N5_63 0 767 0 0 0 0 448 0 1222 0 0 391 0 0 0 0 0 0 501 0 0 0 942 0 0 0 0 0 0 0 0 OS_LeafStem_Neg-28 GM_Root_Neg 1222 3.09 134.046 1.89 [M-H]- C5H5N5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 5 C5H5N5 134.04599:942 135.04934:43 134.04576:18 C6H10O4S_191 3186 12267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Leaf_Neg-97 AC_Leaf_Neg 12267 4.09 177.0219 2.04 [M-H]- C6H10O4S Top hit was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 6 C6H10O4S 177.02191:12267 178.02526:947 179.02862:748 70.99356:37 70.9987:51 71.09447:16 89.00606:552 90.00698:20 90.01245:23 90.12585:29 91.00163:35 101.06016:16 117.96965:16 135.97906:21 159.00908:34 160.0215:17 177.01222:34 177.02371:40 89.00606; C3H5OS; O=CCCS C6H12O4_93 0 0 0 627 0 0 0 3639 1412 0 0 0 0 0 0 0 0 0 0 0 0 495 0 0 0 0 0 0 0 0 0 GM_LeafStem_Neg-41 GM_LeafStem_Neg 3639 3.56 147.0647 2.14 [M-H]- C6H12O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 6 C6H12O4 147.06473:3639 148.06808:164 149.07144:58 71.01657:20 85.03059:18 103.04101:20 147.06656:117 C6H13NO2_48 0 0 0 0 481 0 673 692 1393 465 508 0 503 0 0 2639 0 0 0 0 0 0 0 0 672 642 1123 0 0 0 2208 MT_LeafStem_Neg-28 MT_LeafStem_Neg 2639 3.42 130.0869 1.92 [M-H]- C6H13NO2 Formula predicted Formula predicted 3 Formula predicted Formula predicted 6 C6H13NO2 130.08694:2639 131.09029:189 71.01544:21 85.94636:21 115.00689:24 130.08842:184 C6H9NO3_80 0 0 2012 0 324 0 1163 0 752 0 623 0 364 0 6359 399 2275 1160 1187 0 442 0 0 594 0 962 0 0 434 0 0 MT_Flower_Neg-71 MT_Flower_Neg 6359 3.8 142.0504 1.88 [M-H]- C6H9NO3 Formula predicted Formula predicted 3 Formula predicted Formula predicted 6 C6H9NO3 142.05042:6359 143.05377:569 144.05713:133 98.06202:21 100.03996:203 100.05086:20 141.04359:31 142.0448:19 142.05203:26 C7H12O6_235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4344 5251 0 0 0 0 0 ST_LeafStem_Neg-95 ST_Root_Neg 5251 3.72 191.0546 2.35 [M-H]- C7H12O6 Formula predicted Formula predicted 3 Formula predicted Formula predicted 7 C7H12O6 191.05464:4344 192.05799:333 193.06135:88 87.00478:20 101.06145:80 113.01551:18 115.03722:119 129.056:48 145.04886:18 191.05699:107 C7H13NO4_178 0 0 0 0 0 0 0 0 0 0 0 0 337 0 1028 0 0 0 496 0 0 0 0 0 506 0 0 0 0 0 0 MT_Flower_Neg-144 MT_Flower_Neg 1028 3.01 174.0753 1.85 [M-H]- C7H13NO4 Formula predicted. Formula predicted 3 Formula predicted Formula predicted 7 C7H13NO4 174.07526:1028 175.07861:47 129.01456:27 174.06799:43 174.07434:45 C7H6O4_112 0 0 0 0 0 638 0 0 0 6329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-82 GU_LeafStem_Neg 6329 3.8 153.0181 2.06 [M-H]- C7H6O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 7 C7H6O4 153.01808:6329 154.02143:366 155.02479:42 83.01009:20 83.01598:18 125.02739:18 151.00696:18 153.01846:166 C8H11NO2_106 3872 1457 779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AC_Bulb_Neg-70 AC_Bulb_Neg 3872 3.59 152.0711 3.82 [M-H]- C8H11NO2 The structure was used by considering unique masses. Formula predicted 3 Formula predicted Formula predicted 8 C8H11NO2 152.07109:3872 153.07444:308 154.0778:96 108.07398:18 108.08092:81 109.07977:30 152.06198:16 43.99012; CO2; O=CO C8H14O4_171 0 0 0 0 0 7510 0 0 0 6204 363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_LeafStem_Neg-107 GG_LeafStem_Neg 7510 3.88 173.0803 4.54 [M-H]- C8H14O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 8 C8H14O4 173.08029:7510 174.08364:873 175.087:141 59.01188:29 85.06622:20 113.05532:27 113.06124:40 131.07178:666 132.07321:48 173.08281:21 C8H14O4_172 0 0 0 0 0 2017 0 0 0 9261 651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GU_LeafStem_Neg-139 GU_LeafStem_Neg 9261 3.97 173.0803 4.72 [M-H]- C8H14O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 8 C8H14O4 173.08034:9261 174.08369:559 175.08705:150 59.01331:20 85.0631:18 113.05762:118 113.06579:159 131.07047:1035 131.18335:20 131.62634:21 132.07433:38 167.8019:21 173.07082:20 173.07812:23 42.00983; C2H2O; O=CC 18.00468; H2O; O C8H8O3_105 0 0 0 0 0 0 1786 0 0 0 962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GG_Root_Neg-90 GG_Root_Neg 1786 3.25 151.0387 4.25 [M-H]- C8H8O3 Formula predicted Formula predicted 3 Formula predicted Formula predicted 8 C8H8O3 151.03873:1786 152.04208:206 153.04544:73 108.01939:20 136.01193:80 151.035:24 151.04128:51 C8H8O5_144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1834 0 0 0 0 0 0 0 0 0 OP_Root_Neg-61 OP_Root_Neg 1834 3.26 165.0181 3.47 [M-H-H2O]- C8H8O5 Formula predicted Formula predicted 3 Formula predicted Formula predicted 8 C8H8O5 165.01813:1834 166.02148:182 167.02484:18 121.0254:85 122.02979:18 165.01669:40 C9H6O4_187 0 0 0 0 0 0 4095 0 0 0 1429 0 412 0 0 0 0 0 0 0 0 469 0 0 0 0 0 0 0 0 0 GG_Root_Neg-144 GG_Root_Neg 4095 3.61 177.0176 3.38 [M-H]- C9H6O4 Formula predicted Formula predicted 3 Formula predicted Formula predicted 9 C9H6O4 177.01756:4095 178.02091:489 179.02427:328 106.03512:20 133.02647:20 134.98718:21 137.02118:30 177.01979:229