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
Oleanane -4H, + 2O_2419	0	0	0	0	0	0	8024	0	940	0	4534	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2429	GG_Root_Pos	8024	3.9	441.3724	10.4	[M+H]+	Soyasapogenol C	Structure was suggested by considering unique masses	Annotated	3	Triterpene saponins-Oleanae+2O-4H	Triterpene saponins	30	C30H48O2	OCC2(C)(C(O)CCC3(C)(C4CC=C1C5CC(C=CC5(C)(CCC1(C)C4(C)(CCC23)))(C)C))	VNGUCOGHCJHFID-UHFFFAOYNA-N	HMDB=HMDB0034506,ChEBI=CHEBI:81076,FooDB=FDB013003,UNPD=UNPD184780;UNPD26780	441.37244:8024 442.37579:4269 443.37915:1010	57.06734:21 95.07675:19 95.08488:37 97.10059:20 107.61261:18 109.09673:27 131.19539:17 133.09531:21 139.10909:17 147.10944:20 151.11853:22 158.10901:24 163.15189:17 173.13266:21 177.12968:19 187.1395:20 187.15599:24 195.1767:103 199.14771:35 201.16101:37 201.17343:18 203.17705:57 204.18149:18 207.17999:22 213.15508:18 215.16818:24 215.1855:18 217.19441:17 217.20306:23 219.15828:18 221.19051:48 227.17458:50 243.21428:19 246.22969:21 247.19293:18 269.2269:21 305.80634:21 335.28653:18 365.31781:20 369.29025:17 371.2944:24 405.36203:20 411.35474:18 422.14948:17 423.35306:105 423.37027:78 423.38669:23 423.89066:18 439.34445:22 441.31311:20 441.37305:326	441.37; C30H49O2 (aglycone)	423.3531; C30H47O (aglycone-H2O)			H2O loss			
Medicagenic acid base + O-Hex-Malonylate_3265	0	0	0	0	0	0	0	0	0	0	0	0	0	0	311	0	0	4726	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Root_Pos-1778	MT_Root_Pos	4726	3.67	751.3985	7.45	[M+H]+	Medicagenic acid-MalonylHex	The structure was used by considering unique masses.	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	751.3985:4726 752.40185:1222 753.40521:529	127.03613:31 162.09964:20 173.13196:101 174.13219:24 176.14697:34 177.1284:20 177.13487:18 187.15004:28 201.1591:39 203.17584:39 213.04401:17 219.12016:19 241.15137:17 247.2462:19 248.17941:18 259.17322:17 263.04767:21 265.21707:20 287.19861:18 294.39468:17 377.31735:17 384.32343:41 395.33752:28 395.35193:20 403.29648:17 403.31775:20 411.33316:17 412.32184:17 422.32498:17 423.35071:18 439.32632:73 442.34125:29 457.33759:216 458.32257:18 458.35086:20 459.34412:19 469.24277:20 485.31351:23 485.34097:17 486.33176:18 487.19067:17 503.33688:66 503.35718:65 504.34473:36 504.36331:20 511.13669:17 652.28082:27 660.41229:20 662.41705:17 670.35657:19 687.37891:21 689.37756:23 697.35229:17 697.39551:17 705.39612:85 706.34619:22 706.40326:24 733.38751:24 733.41809:24 734.38275:17 735.40314:28 749.89111:17 751.37683:61 751.45538:17	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)	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_3294	0	0	0	0	0	0	2380	0	2223	0	522	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2578	GG_Root_Pos	2380	3.38	767.4545	7.44	[M+H]+	Soyasaponin IV	Structure was suggested by considering unique masses	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	767.45453:2223 768.45788:967 769.46124:338	134.05389:18 159.02904:18 163.15274:24 173.13501:23 177.16092:28 185.12631:21 209.118:20 217.19827:24 233.10541:18 233.20082:18 257.22211:17 269.22559:23 289.16379:25 291.06503:20 295.24658:17 383.33405:41 405.34354:27 423.35349:109 423.37054:62 424.3515:18 424.38544:18 441.36188:25 441.38388:61 442.38104:73 461.27228:29 584.39502:17 599.3844:17 617.39014:20 617.40253:39 618.42493:19 635.38239:23 635.41827:23 635.44299:38 636.39978:17 767.41602:18 767.44708:141 767.47479:229	441.37; C30H49O2 (aglycone-H2O)				Pentose loss (132)	196 loss		
Oleanane -4H, +2O, 1COOH, O-HexA, HexA_3366	0	0	0	0	0	0	0	0	0	1524	5574	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-3853	GU_Root_Pos	5574	3.75	823.4134	6.65	[M+H]+	Glycyrrhizin	Structure was suggested by considering unique masses	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	823.41339:5574 824.41674:2786 825.4201:1290	217.15495:36 263.17554:18 269.07669:30 270.08524:18 334.26105:27 339.22311:24 344.427:17 366.13153:19 407.33127:19 408.32764:17 426.36761:23 435.30905:21 435.33591:18 436.34283:21 437.32663:22 452.94568:21 453.28925:23 453.34018:1169 454.24023:26 454.34097:525 455.3396:84 455.35486:38 471.34891:55 472.3533:18 609.59302:18 629.39691:18 632.36597:17 647.38495:101 648.37866:64 648.4115:21 649.34601:19 649.38782:23 650.94788:17 822.26752:20 823.36322:86 823.42102:246	453.3402; C30H45O3; aglycone-H2O				176 Da loss (HexA)	196 Da loss (HexA loss + H2O loss)		
Licoricesaponin G2_3378	0	0	0	0	0	0	0	0	0	0	6754	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Licoricesaponin G2	GU_Root_Pos	6754	3.83	839.40598	6.36	[M+H]+	Licoricesaponin G2	Standard confirmed	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		99.00521:17 105.06674:23 107.08927:20 119.08768:19 119.09444:17 123.61902:18 131.02727:26 131.03844:40 135.07294:20 135.11945:24 141.01691:192 142.02132:20 142.6288:23 145.10167:18 147.11459:19 149.13344:63 150.13538:25 155.66147:22 159.02672:170 159.03607:144 160.03639:85 161.13358:18 163.11728:19 165.16467:21 171.12787:30 173.12161:21 173.1364:61 173.59866:19 175.15054:51 175.16116:21 177.03911:150 177.10242:20 177.16766:39 177.48035:28 178.03746:17 181.13774:20 185.13887:56 187.15089:17 189.15805:20 189.16942:108 190.16603:18 190.17258:17 195.04024:21 195.15518:18 197.13113:18 203.13582:17 205.15987:27 207.16811:21 215.05373:23 215.14218:38 215.16592:20 215.18829:24 219.04512:22 221.15193:17 225.16315:20 228.28401:21 229.16301:17 231.71315:17 233.1496:44 233.15767:37 235.16321:44 235.17842:18 241.19484:93 242.19916:21 243.05373:46 245.16586:18 245.19473:27 246.15787:37 246.18117:18 249.18666:20 252.15567:20 253.20261:18 257.19156:17 258.62784:17 259.16794:25 259.20734:36 261.05975:18 263.17294:52 264.17032:18 264.89838:17 265.18832:19 266.45557:28 267.51251:23 268.58939:25 269.19492:20 273.17874:19 277.78308:18 279.16193:20 279.21173:17 283.20596:44 285.09961:29 286.18314:18 291.20279:17 293.29999:20 296.94373:22 298.1387:41 299.18979:18 299.2012:18 299.2207:20 301.16888:17 303.20462:41 312.04352:23 312.9566:25 314.22607:18 315.65463:25 317.03735:17 317.20859:17 318.06091:18 318.21078:21 319.02231:24 319.06259:19 325.24496:39 329.23834:19 331.21228:23 335.06369:22 336.07236:17 338.13229:20 343.20349:19 344.23163:20 348.59656:17 353.61844:33 353.90781:20 354.05688:21 355.75037:17 358.54703:35 359.28851:25 363.23453:24 363.30618:37 369.26019:47 371.26974:20 372.24469:17 373.15735:26 377.69632:35 379.24353:20 379.25439:18 387.28711:21 387.31387:17 388.30536:19 390.08963:21 391.26395:18 392.36023:27 393.27731:25 393.61618:24 395.25961:17 397.44467:20 405.30972:41 405.33151:38 406.3096:37 406.31927:21 411.27951:35 411.298:23 412.30518:20 415.47504:19 420.21024:21 421.30176:19 422.28928:17 423.30176:18 423.32016:17 423.34265:58 424.34369:75 429.74393:19 433.29352:17 433.30838:39 433.32419:18 434.315:38 434.33029:47 439.29135:18 439.31577:267 439.33044:131 440.34033:89 441.31549:18 441.32614:50 445.02286:18 451.22498:21 451.25589:25 451.28754:93 451.32083:2190 452.30188:96 452.32074:619 452.34189:159 452.36871:36 453.31021:98 453.33292:105 453.43585:17 454.33707:36 454.7135:23 458.39828:18 462.23193:23 469.21414:20 469.22733:18 469.25882:30 469.28354:43 469.33063:14649 469.39093:17 469.4267:17 469.43985:21 469.63818:18 470.25183:42 470.26489:30 470.28543:59 470.33377:5106 470.42447:17 471.30014:16 471.34232:787 471.83035:25 472.32059:18 472.34583:71 474.42957:25 487.25494:41 487.27322:17 487.34174:9595 487.38647:31 488.29181:41 488.34595:3571 488.86472:18 489.10114:24 489.32227:106 489.35553:468 490.33466:86 490.38574:21 491.92453:17 494.35559:22 495.34323:17 495.80371:24 499.72522:24 501.62415:18 513.33911:18 518.4563:22 526.51996:23 532.42957:17 534.3139:18 538.34552:20 544.0896:25 557.00439:23 557.73926:17 559.47571:39 584.38202:18 589.49487:17 591.30957:19 591.77716:22 592.71375:21 598.45667:17 620.48193:19 626.21326:18 627.2464:20 627.29132:18 627.34583:354 627.38635:60 628.35834:165 628.38892:45 629.35211:21 629.388:17 635.77002:20 644.48224:21 645.18127:18 645.27856:17 645.35229:292 645.36914:602 645.39716:217 646.3656:371 646.39423:121 647.36188:34 659.50391:20 663.37573:1409 664.35791:257 664.37787:533 665.35797:18 665.39777:114 666.32837:17 666.38684:27 675.04071:17 680.61877:17 682.19812:20 691.64508:20 726.49402:21 747.07849:17 748.09674:22 803.34369:17 803.38953:35 803.41315:20 804.36487:20 821.35413:17 821.39789:181 821.44189:17 822.38062:34 822.39966:103 823.38275:21 830.94098:17 838.54431:17 838.59277:22 839.03076:39 839.26636:48 839.29407:92 839.32965:100 839.40717:20447 839.49957:87 839.56342:26	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)))	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)))	451.32083; C30H43O3; O=CC4(C)(CCC5(C)(CCC2(C(=CC(=O)C1C3(C)(CCCC(C)(CO)C3(CCC12(C))))C5(C4))(C)))		176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O	176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O		
Oleanane -2H, +1O, 1COOH, O-HexA-HexA_3346	0	0	0	0	0	0	1600	0	0	0	1714	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3673	GU_Root_Pos	1714	3.23	809.429	6.45	[M+H]+	Licoricesaponin B2	Top hit was used by considering unique masses.	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	809.42902:1600 810.43237:1089 811.43573:271	132.1216:20 177.03047:20 189.1627:18 215.1803:24 231.17627:17 271.09259:23 299.2381:20 423.33661:21 439.36093:323 440.29324:23 440.34259:50 440.36777:94 441.35852:25 549.17126:18 576.64575:27 581.13684:19 617.41235:24 633.37933:21 633.40417:57 634.40411:18 752.26672:18 808.44116:33 809.4325:54	439.3559; C30H47O2 (aglycone-H2O)				176.02606; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O)	194 (HexA+H2O)		
Oleanane -2H, +2O, 1COOH, O-HexA-HexA_3368	0	0	0	0	0	0	2786	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_Pos-3709	GG_Root_Pos	2786	3.44	825.4235	6.15	[M+H]+	Licoricesaponin J2	Structure was suggested by considering unique masses	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	825.42346:2786 826.42681:591 827.43017:1543	111.01791:24 141.0173:66 151.10605:19 159.03023:17 160.02812:24 180.11636:22 187.14175:18 191.17854:17 197.04887:36 201.16016:29 204.17633:26 215.14903:19 221.18771:26 228.16853:17 245.64182:23 271.03561:19 300.70267:18 331.24051:18 357.08096:23 379.30682:47 419.31015:25 420.19766:20 437.33591:44 438.33765:19 439.33356:18 439.35895:34 440.34552:29 455.35046:432 456.34869:18 456.3689:22 457.36368:66 473.34518:70 473.37878:23 474.36746:61 474.3851:20 514.83588:25 597.1297:19 597.38959:23 627.03198:27 632.37195:17 649.39008:18 650.40552:36 807.12988:20 825.38287:18 825.4162:95 825.44293:98	455.352; C30H47O3 (aglycone-H2O)				176.02 (HexA) loss	194 (HexA+H2O) loss		
Soyasapogenol E base + O-Hex-HexA_3331	0	0	0	0	0	0	0	0	2369	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2605	GM_Root_Pos	2369	3.37	795.4541	7.84	[M+H]+	Impatienoside A	Structure was suggested by considering unique masses	Annotated	3	Triterpene saponins-soyasapogenol E	Triterpene saponins	42	C42H66O14	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)	YDNHBSRZSMNZPB-NJAHCQCINA-N	KNApSAcK=C00048422,UNPD=UNPD17862;UNPD1893;UNPD71332	795.4541:2369 796.45745:1191 797.46081:575	85.02625:20 141.01865:21 149.12158:21 151.11565:20 163.05447:19 193.16629:21 201.16258:21 216.02612:33 217.1521:20 220.1776:23 241.16383:22 246.18234:18 273.21964:23 301.23611:17 381.31027:19 409.35083:20 421.29349:26 421.35074:45 422.34778:18 439.34558:79 439.367:86 440.34256:42 440.3692:88 441.36557:18 442.37964:22 457.37643:20 499.08881:23 581.396:17 597.37726:37 597.40021:21 597.41583:18 616.37762:27 633.42059:22 795.40106:64 795.45471:189	439.3559; C30H47O2 (aglycone-H2O)				162 (Hex)	194 (HexA+H2O)		
Hederagenin base + O-HexA-Hex_3349	0	0	0	0	0	0	0	0	0	0	0	0	0	0	336	0	0	7285	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Root_Pos-1846	MT_Root_Pos	7285	3.86	811.4472	7.55	[M+H]+	Spinasaponin B	Second hit was used by considering unique masses and taxonomy	Annotated	3	Triterpene saponins-hederagenin	Triterpene saponins	42	C42H66O15	O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C(=O)O)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(O)C(OC6OC(CO)C(O)C(O)C6(O))C7(O)	JDGKHHCYVKBIIT-UHFFFAOYNA-N	HMDB=HMDB0034540,KNApSAcK=C00035066,FooDB=FDB013044,UNPD=UNPD105995;UNPD126035;UNPD195371	811.4472:7285 812.45055:3903 813.45391:1166	99.04125:22 109.10464:17 127.04092:21 161.14406:19 163.05638:19 163.06358:35 177.16521:37 178.16512:17 187.15286:23 190.16014:20 195.18134:18 201.16502:41 203.17291:18 207.1532:31 207.18279:20 219.17252:22 227.17595:20 229.18999:17 247.18721:25 250.19098:30 259.20114:20 329.22971:19 329.24313:18 369.29544:17 409.34448:119 410.26752:19 410.34021:35 411.35974:29 428.34924:20 437.33545:131 437.37045:41 438.3476:80 439.35147:23 453.31451:31 455.35123:127 455.36719:56 456.37067:37 472.32742:34 474.36908:18 514.72827:17 523.39056:17 567.37103:33 567.39624:21 567.46356:17 568.38733:26 613.36511:18 616.35834:18 631.1936:19 631.36212:18 633.39343:20 649.37817:17 810.36743:21 811.44952:567	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)				162.0536; C6H10O5; OCC1OCC(O)C(O)C1(O)	176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O		
Bayogenin base + O-Hex-Hex_3352	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3212	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Root_Pos-1852	MT_Root_Pos	3212	3.51	813.4599	7.01	[M+H]+	Bayogenin 3-O-cellobioside	Top hit was used by considering unique masses.	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	813.4599:3212 814.46325:1583 815.46661:121	149.14001:25 173.13968:17 177.12628:22 177.15651:18 203.18254:46 204.19226:20 205.1523:17 219.17117:19 235.17554:18 245.19749:19 247.1637:22 250.19016:18 284.18765:21 325.10327:36 327.23425:20 342.90961:19 378.30301:25 378.31369:20 382.78949:18 395.32657:20 407.33221:40 423.34299:17 435.3176:18 436.32504:19 441.34033:17 442.32086:17 453.31885:18 453.35397:58 454.33667:36 471.32797:17 471.35443:189 472.34802:38 473.33066:43 473.35928:18 489.34787:27 490.35919:35 513.35101:18 651.37115:17 651.42194:31 651.44287:22 652.44189:20 813.39594:20 813.47162:55	489.3574; C30H49O5 (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)	471.3468; C30H47O4 (aglycone-H2O); O=C(O)C45(CCC2(C(=CCC1C3(C)(CC(O)CC(C)(CO)C3(CCC12(C))))C5(CC(C)(C)CC4))(C))			162.05866; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.05866; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Soyasapogenol B base + O-HexA-dHex-Pen_3438	0	0	0	0	0	0	5174	0	2620	0	2145	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3878	GG_Root_Pos	5174	3.71	911.4986	7.85	[M+H]+	Soyasaponin Bg	Structure was suggested by considering unique masses	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	911.4986:5174 913.50531:1397	82.07124:20 90.44397:20 109.10896:21 129.05392:20 147.06322:23 149.1368:20 177.16331:40 191.17946:18 207.17433:42 213.16527:20 215.18086:29 219.17247:48 224.16817:17 225.06755:21 227.18846:20 231.18074:21 233.15067:19 243.08986:34 245.19495:45 274.06198:18 279.09668:22 279.20526:17 287.08401:45 301.26108:38 305.07993:41 305.09012:20 305.35059:30 309.08707:18 323.08453:17 350.97919:36 366.21716:18 381.31039:43 382.29791:17 403.33652:26 421.28381:18 421.33545:37 421.34525:93 422.34274:67 439.32196:19 439.3559:613 440.36383:137 441.3551:26 455.10858:18 457.38022:20 457.40222:24 458.36771:20 531.36902:17 551.4032:17 561.37189:32 590.41046:21 597.2489:21 597.4137:27 598.34595:17 598.40106:24 599.37561:24 599.39459:25 604.41284:21 615.38391:17 616.39471:84 633.35608:22 633.40741:115 634.3656:21 634.39825:18 634.4278:20 658.78894:30 735.43536:20 736.45636:19 748.44391:21 761.4201:21 765.42987:35 766.40277:17 767.44244:20 779.41278:22 779.43829:61 779.50482:41 780.46991:74 781.48254:17 857.45758:20 893.44952:48 893.52087:20 909.22888:20 911.44574:37 911.48096:143 911.5047:143 911.57074:18	439.3559; C30H47O2 (aglycone-H2O)				132 (Pen)	146 (dHex)	194 (HexA+H2O)	
Soyasapogenol B base + O-HexA-Pen-dHex_3439	0	0	0	0	0	0	20754	0	10401	0	13479	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3883	GG_Root_Pos	20754	4.32	913.5144	7.28	[M+H]+	Soyasaponin II	Top hit was used by consdering unique masses.	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	913.5144:20754 914.51775:24248 915.52111:7888	52.92542:22 63.96822:23 66.14511:19 67.49998:17 69.63824:19 85.0222:24 85.6573:22 89.84351:24 93.01307:23 97.02398:17 97.03358:18 103.02782:17 106.61217:17 111.04391:69 117.0505:17 122.27687:19 124.0771:27 125.93379:18 129.05923:26 132.04134:30 135.04335:19 135.11552:18 141.00937:18 141.01738:17 141.02531:27 142.0226:17 147.06546:118 149.12451:28 159.02928:35 159.03508:24 160.09608:25 161.04216:18 163.13855:17 163.15245:18 165.05197:24 165.07829:46 169.32526:20 173.13254:19 175.10641:17 175.14148:17 175.15077:25 176.03912:17 177.03368:23 177.16498:110 179.02948:21 179.13815:25 179.17815:23 181.15158:24 182.967:17 187.0609:39 187.14778:50 188.93816:33 189.15672:18 189.16608:74 191.17599:68 192.18024:24 193.14961:17 195.18095:37 199.01643:28 201.16257:19 202.17192:25 203.16452:20 203.18088:154 203.18787:54 204.15634:21 204.18561:18 205.16278:36 207.1619:17 207.17542:71 208.1842:26 213.03477:27 213.16692:18 217.04376:19 217.15569:22 217.18825:42 217.20184:38 219.06367:20 219.09297:35 219.16426:18 219.90488:17 221.19743:43 222.19853:20 225.01407:20 225.07153:23 226.07559:35 227.18654:20 229.19469:29 229.20468:37 231.05098:29 231.05846:29 231.20984:23 232.21417:21 233.17906:22 233.19203:20 234.98112:22 235.20457:22 235.21652:17 236.22102:44 241.07414:19 241.19125:23 245.06174:17 245.19662:17 247.20091:18 247.21309:17 255.05717:48 257.23105:48 266.24002:18 269.23221:22 273.05905:58 275.22855:17 275.24121:18 279.08911:43 279.11612:81 283.24713:25 289.94727:23 295.22507:27 297.88184:17 301.24982:22 301.56262:22 305.09213:96 306.09241:64 311.28564:24 312.35669:26 315.26254:29 315.28625:25 320.82941:17 322.9848:36 323.09415:98 324.08118:17 324.09399:20 325.29453:22 329.25232:33 329.29028:32 333.27826:18 341.1041:28 346.72516:18 348.0592:17 365.30942:36 368.29037:25 369.32126:19 381.31268:19 383.21524:20 383.32556:17 383.33795:20 393.36111:18 401.11194:38 401.59479:17 405.33652:82 405.35962:72 405.38242:20 406.3443:38 406.36536:22 409.22641:33 421.34302:26 423.36545:1046 424.34644:75 424.36804:437 425.38416:20 426.24228:27 426.58279:18 433.25638:26 437.14548:18 437.16263:18 437.34482:18 438.13168:30 439.34894:30 440.36111:21 441.1853:18 441.22086:17 441.3725:2014 442.34732:89 442.36493:298 442.38116:436 443.38004:126 443.40652:20 444.32867:20 444.38739:41 449.37396:18 455.1333:87 456.15198:34 457.14459:20 458.26971:17 459.36328:24 459.38364:91 459.40344:98 460.35748:17 460.39978:53 477.37979:17 497.94745:31 523.19684:20 533.3988:21 538.40009:25 551.43512:73 555.40173:22 564.39069:20 569.40594:20 569.43573:19 570.42236:41 581.38177:107 581.40771:58 582.36786:41 582.41132:32 590.90955:17 591.44202:41 592.43768:17 599.39038:774 600.24286:19 600.32428:18 600.36871:134 600.40326:192 601.38147:17 601.40747:61 603.50592:19 605.3576:20 605.44202:367 606.42004:17 606.45642:64 607.43323:17 607.46088:42 617.36304:35 617.41095:471 617.42944:115 618.2381:17 618.41418:277 619.41901:17 620.29779:20 631.70868:18 635.40662:245 635.43115:214 636.41278:126 636.44104:37 637.42645:51 638.36938:23 638.44055:18 668.13934:24 701.46552:24 713.43097:39 719.02185:17 720.45898:18 721.48096:18 727.46344:22 728.41864:17 732.43927:25 737.46515:19 737.48352:74 737.50958:21 738.46545:34 738.49854:98 738.53174:20 745.46802:18 749.44415:24 763.43567:50 763.46478:137 763.48584:23 764.09644:22 764.46869:18 765.49487:27 766.81256:18 767.2691:18 767.4353:132 767.46478:239 768.45496:132 768.50928:17 769.47314:64 778.13678:30 781.47601:354 781.53741:17 782.47198:106 782.5061:38 841.21295:20 878.68567:33 895.46533:18 895.50598:37 896.49353:45 913.41455:20 913.50476:1018 913.5481:250	441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone)				132.02875; C5H8O4; OC1COCC(O)C1(O)	146.05725; C6H10O4; OC1COC(C)C(O)C1(O)	194.03412; C6H10O7; O=C(O)C1OC(O)C(O)C(O)C1(O)	
Soyasapogenol B base + O-HexA-Hex-Pen_3448	0	0	0	0	0	0	0	0	3477	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2715	GM_Root_Pos	3477	3.54	929.5091	5.73	[M+H]+	UNPD214660	Structure was suggested by considering unique masses	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	929.50909:3477 930.51244:1899 931.5158:757	133.04628:26 141.02435:17 163.05846:55 205.16124:25 217.19164:44 257.21887:19 259.20413:21 313.06186:24 323.10767:33 330.02164:20 339.00192:24 339.08371:18 365.30731:21 403.19308:21 405.35333:17 423.24329:20 423.35983:310 424.34576:26 424.35904:63 425.3699:20 426.42819:18 441.38538:80 447.32159:17 510.25446:20 582.37878:17 599.39575:44 600.39886:53 749.45966:18 767.466:17 768.46405:17 768.49243:17 779.43976:18 929.48633:467	441.37; C30H49O2 (aglycone-H2O)							
Oleanane -2H, + 2O, 1COOH, O-Hex-Pen, O-Hex_3450	0	0	0	0	0	0	1255	0	0	0	382	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3915	GG_Root_Pos	1255	3.1	929.5109	6.06	[M+H]+	Araliasaponin I	Structure was suggested by considering unique masses	Annotated	3	Triterpene saponins-Oleanane-2H+2O+1COOH	Triterpene saponins	47	C47H76O18	O=C(OC1OC(CO)C(O)C(O)C1(O))C68(CCC(C)(C)CC8(C5=CCC4C7(C)(CCC(OC3OCC(O)C(OC2OC(CO)C(O)C(O)C2(O))C3(O))C(C)(C)C7(CCC4(C)C5(C)CC6(O)))))	DYJBTUINEBYYQT-UHFFFAOYNA-N	HMDB=HMDB0036476,KNApSAcK=C00032713,FooDB=FDB015370,UNPD=UNPD7874	929.51086:1255 930.51421:594 931.51757:212	141.01555:17 211.19379:17 268.21381:17 287.22266:19 381.2951:28 422.32797:23 439.36542:25 441.37961:24 455.36346:28 456.37088:37 458.38464:21 478.22726:19 479.8345:23 549.4209:24 585.42859:22 598.36969:55 633.3963:18 711.40607:18 762.42651:17 765.29547:33 796.46136:22 927.49841:17 927.53613:26 929.46448:18 929.48944:18	455.352; C30H47O3 (aglycone-H2O)							
Soyasapogenol B base + O-DDMP, O-HexA-HexA_3458	0	0	0	0	0	0	4486	0	0	616	10775	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-4045	GU_Root_Pos	10775	4.03	937.4787	7.96	[M+H]+	Soyasapogenol B, O-DDMP, O-HexA, HexA	New structure was proposed by considering unique masses, identified by 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	937.4787:10775 938.48205:10034 939.48541:2897	98.04868:41 135.11497:19 141.01425:66 141.02089:39 145.04852:144 149.13339:18 159.02852:77 164.14769:20 177.03871:24 187.14221:17 188.16006:24 189.15741:20 191.18358:20 195.18262:22 201.17113:24 203.16727:27 203.17812:35 205.16026:30 205.20261:34 206.09914:25 208.17297:23 213.16006:27 215.17889:92 217.18767:66 217.198:63 218.17264:22 218.19978:35 223.16687:17 227.18646:23 229.19121:37 229.20801:21 236.21875:24 241.20454:20 244.20735:23 245.16933:24 255.19679:18 255.21455:23 257.22202:19 259.23599:24 259.25095:17 263.06995:19 271.04871:17 271.24448:23 285.21692:17 297.25534:24 311.27667:17 317.04471:41 325.28687:22 335.06573:19 339.15829:33 340.34421:18 352.17896:21 353.05896:20 365.32425:18 367.46384:35 371.1734:39 379.33084:22 393.33691:27 405.3519:96 406.34616:48 421.35733:24 423.35132:432 423.36987:279 423.39197:22 424.37204:209 425.35944:25 441.37155:41 441.38834:20 442.37781:37 459.32217:21 514.18896:22 518.62512:23 549.37494:23 549.39215:18 551.41699:20 567.39215:85 567.42511:71 568.41089:53 569.37372:21 569.40112:23 581.36719:35 582.36169:33 585.42157:100 586.4151:18 586.4317:17 598.17999:20 599.39972:18 599.71179:23 600.34863:25 600.41724:23 640.14954:17 743.41199:22 743.44513:60 743.48883:18 744.4281:17 761.4704:28 813.65771:18 919.44513:26 924.22052:27 937.27271:28 937.47473:1343 937.5556:17	441.37; C30H49O2 (aglycone-H2O)							
Soyasapogenol B base + O-HexA+HexA+dHex_3472	0	0	0	0	0	0	4945	0	0	0	2878	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-4090	GG_Root_Pos	4945	3.69	955.4852	7.57	[M+H]+	UNPD183793	Structure was suggested by considering unique masses	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	955.48523:2878 956.48858:2802 957.49194:849	129.03784:31 159.06473:24 177.17285:19 194.16084:27 226.36169:24 245.18639:36 248.21912:24 257.18909:47 270.0705:24 271.21353:17 275.22147:17 283.66702:20 299.03503:25 305.08298:17 317.05917:20 318.05737:27 381.30246:20 382.33429:30 421.34897:98 422.36044:41 423.35205:19 424.37253:18 439.33124:20 439.3584:323 440.36411:41 458.38309:17 461.3667:35 597.37286:17 598.39111:24 603.40942:17 604.4505:17 615.38568:20 616.39673:17 617.40424:22 637.4201:26 753.22333:19 775.43884:21 779.3927:20 779.44244:18 809.39343:17 809.42493:58 809.45117:87 810.41382:17 810.43781:47 810.48224:17 811.42615:19 811.4729:17 940.30835:18 955.44904:77 955.48389:210 955.52911:18	439.3559; C30H47O2 (aglycone-H2O)							
Soyasapogenol E base + O-HexA-Hex-dHex_3461	0	0	0	0	0	0	0	1271	26799	0	0	0	0	0	0	0	0	7178	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2728	GM_Root_Pos	26799	4.43	941.5114	7.62	[M+H]+	Dehydrosoyasaponin I	The structure was suggested by considering unique masses and taxonomy.	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	941.51135:26799 942.5147:19957 943.51806:7664	83.05009:22 98.38913:28 111.0455:59 113.09171:23 118.68069:33 121.09924:20 129.05042:22 131.06525:21 135.10913:23 135.12639:17 141.02324:40 145.04984:40 147.05804:22 147.07082:38 149.62292:22 159.03384:46 163.06248:24 163.06993:15 165.07014:17 165.0808:17 175.14616:23 177.03749:41 177.16353:47 184.12567:18 187.15334:17 189.16266:44 193.15944:54 195.16524:17 201.02629:21 202.16385:33 203.18088:46 204.11989:27 204.19273:22 205.16121:17 207.17696:60 215.1748:27 215.19319:23 217.20105:75 219.16809:20 221.19443:57 230.19722:17 231.08621:37 231.16069:17 232.1825:17 243.2236:19 245.19106:154 245.79161:20 246.18634:20 246.20168:86 255.08347:22 255.21419:21 257.05829:24 257.19284:24 259.20081:60 260.22385:17 261.22421:18 269.06308:32 269.22867:18 271.20731:19 272.20468:25 273.18921:20 273.22528:40 287.07629:17 291.11826:18 293.22021:21 295.24365:23 299.23911:18 305.08115:64 306.09988:41 310.12585:18 311.1059:20 313.22925:23 321.08316:21 323.09171:21 323.10507:29 324.10757:38 325.24527:20 339.09018:66 352.18381:17 365.29031:18 366.20441:20 381.31039:17 381.32736:38 382.26862:18 382.31897:18 404.33191:20 404.35245:19 404.63641:28 406.32202:19 409.33752:18 421.29895:43 421.34747:420 421.37082:46 422.341:44 422.35501:56 423.35327:53 423.37708:18 430.05838:18 439.10184:39 439.25958:21 439.32849:80 439.35501:976 439.38037:173 440.35687:229 440.37869:158 441.33029:17 441.36407:37 443.5899:24 451.35211:18 457.36456:109 458.36804:88 458.39053:34 485.13928:21 485.15985:20 529.30475:18 545.36285:22 550.29761:26 567.40326:18 579.36139:18 586.44971:17 588.62433:25 597.34399:29 597.37708:203 597.39313:225 598.38892:228 599.36987:20 603.40204:33 603.44025:49 615.36536:17 615.40356:97 616.39612:105 616.40881:44 617.38702:37 622.44659:17 633.35278:19 633.39642:122 633.41821:34 634.39349:21 634.42285:18 635.39142:24 635.40912:17 650.45294:20 671.94421:27 725.43207:18 761.43445:17 762.45105:20 763.42737:18 763.45184:22 767.45117:20 779.43616:20 779.4823:24 780.44177:35 780.46375:21 780.49634:17 795.45648:293 796.42816:23 796.48615:96 797.45197:21 797.47516:17 836.39563:18 845.71637:28 850.03186:20 941.37067:23 941.51373:2333	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)	457.36456; C30H49O3; O=C(O)C45(CCC2(C(=CCC1C3(C)(CCC(O)C(C)(C)C3(CCC12(C))))C5(CC(C)(C)CC4))(C))			146.05725; C6H10O4; OC1COC(C)C(O)C1(O)	194.04141; C6H10O7; O=C(O)C1OC(O)C(O)C(O)C1(O)	180.05292; C6H12O6; OCC1OC(O)C(O)C(O)C1(O)	
Soyasapogenol B base + O-HexA-HexA-dHex_3477	0	0	0	0	0	0	26138	0	0	659	20218	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3983	GG_Root_Pos	26138	4.42	957.5035	7.06	[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	957.50354:26138 958.50689:28782 959.51025:9501	95.08324:21 107.08823:23 109.09857:24 109.10263:56 111.04027:55 111.07693:20 131.21394:21 134.10736:21 139.11124:24 141.00507:22 141.01015:51 141.03185:19 147.06578:54 159.02693:244 159.03693:40 160.03218:23 160.39728:21 162.14156:17 162.88776:17 177.03012:20 177.04288:92 177.15685:17 178.14958:22 179.17992:58 189.16229:69 189.17342:72 190.16071:22 191.15202:32 191.17123:58 193.15514:17 195.05655:22 195.17296:40 202.16698:18 203.16702:21 203.18248:120 204.39369:26 205.15071:20 206.20494:38 215.18813:74 217.16258:24 217.19473:176 219.041:27 219.15967:18 220.19008:17 221.19441:110 225.03746:18 227.18401:48 229.20129:21 231.20795:18 235.21309:22 236.82834:43 243.05171:28 245.19179:41 247.18881:25 247.20343:36 253.20699:19 255.20062:20 255.21199:20 256.21817:23 257.228:17 259.20291:50 261.06552:56 261.20462:18 269.06107:17 271.88477:41 277.25842:38 283.19031:20 283.25116:18 287.07983:48 302.24863:24 305.08228:61 305.09393:30 305.89462:23 306.09259:45 311.13779:31 311.27789:50 315.25311:20 317.02689:22 317.05136:121 318.0459:17 320.05289:26 323.10553:17 329.27728:20 335.05499:55 336.05573:18 336.06998:21 336.0845:20 353.06998:182 354.06351:20 365.30252:18 365.33298:50 366.32327:35 379.2283:42 383.33041:18 403.08817:21 405.33496:22 405.35541:83 405.37854:21 406.35962:21 407.35825:34 411.38013:21 415.5657:17 421.34222:17 423.29233:18 423.36334:804 424.35376:116 424.37012:50 424.3974:17 425.36911:64 441.25452:21 441.31485:21 441.37308:1160 441.56558:18 442.37982:364 442.40604:45 443.3158:21 443.3714:99 443.39111:49 447.10281:19 449.94534:19 452.6232:17 453.38611:22 460.3537:18 460.37173:18 461.39346:26 463.08713:20 464.10867:18 470.77225:19 499.14355:39 521.58752:20 522.18085:17 545.19141:17 551.39978:37 569.41925:80 569.43744:34 570.46069:20 572.24292:18 577.71753:19 581.37415:18 582.37817:18 582.39935:25 599.39996:224 600.39337:148 601.39276:48 601.40881:43 605.41309:33 605.43988:101 605.46057:120 606.44897:125 607.45844:40 613.26672:19 617.4043:118 617.42206:33 618.12103:20 618.40735:18 618.42834:44 627.69641:20 631.37897:18 635.37384:19 635.41016:99 635.43024:144 636.32385:20 636.42487:18 637.41284:17 638.42102:45 650.42511:23 685.08862:17 713.45197:22 766.4353:21 782.48846:18 782.51111:18 793.39142:20 793.42889:24 795.48328:22 797.19714:17 808.58228:20 811.39276:62 811.44067:966 811.48669:160 811.53192:27 812.44635:610 813.44067:60 813.46967:59 813.56165:17 814.44452:39 814.47253:20 815.45056:24 877.01807:20 903.41473:18 926.17969:19 939.49231:20 953.47424:24 955.09644:18 955.61609:20 957.40161:19 957.50452:2394	441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1				146.06385; C6H10O4; OC1COC(C)C(O)C1(O)	370.06759; C12H18O13; O=C(O)C2OC(O)C(OC1OC(C(=O)O)C(O)C(O)C1(O))C(O)C2(O)		
Soyasapogenol E base + O-HexA-Hex-Hex_3476	0	0	0	0	0	0	0	0	3424	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2767	GM_Root_Pos	3424	3.53	957.5024	7.49	[M+H]+	Sandosaponin A	Structure was suggested by considering unique masses	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	957.50238:3424 958.50573:2588 959.50909:496	109.09965:18 159.03223:17 163.05847:37 163.15425:28 195.18262:25 207.17989:17 213.16917:22 214.16147:18 219.17043:21 235.19771:35 285.22083:17 299.22949:17 303.06128:19 325.09964:20 381.31815:19 382.31409:19 405.25195:32 409.35797:38 422.34122:60 422.35947:20 423.35867:19 426.53488:20 437.35803:20 439.35956:188 439.37839:45 439.41052:21 440.3623:116 441.33942:26 441.36316:33 455.35651:29 457.35544:20 597.36212:23 597.38135:56 615.39441:65 616.24756:18 634.401:44 782.3783:20 797.42218:31 957.508:299	439.3559; C30H47O2 (aglycone-H2O)							
Hederagenin base + O-dHex-Hex-Hex_3466	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9030	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Root_Pos-1900	MT_Root_Pos	9030	3.96	943.5248	6.92	[M+H]+	Pastuchoside B	The structure was used by considering unique masses.	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	943.52478:9030 944.52813:6281 945.53149:1505	51.95617:21 84.96635:20 85.02579:25 111.0504:18 129.05067:64 139.91898:17 145.05324:17 147.06311:36 147.06982:36 155.14348:18 166.08083:18 167.13757:18 189.16574:22 191.1709:36 193.32251:20 203.18462:36 205.15135:18 205.16971:23 224.17384:17 229.18979:26 231.08917:20 232.1857:17 239.08681:41 255.08521:21 256.0878:18 261.21649:20 273.09659:98 273.12579:23 274.09213:25 274.10437:20 283.21286:20 289.10068:25 309.04501:24 309.11707:256 309.13196:75 324.48535:18 325.11682:18 325.12778:17 339.51059:18 391.34113:21 391.35336:19 397.29419:20 397.30899:87 409.35156:45 410.34912:45 419.34424:17 423.36816:19 425.33527:41 437.25681:21 437.32953:39 437.34256:65 437.36075:37 438.33609:53 438.34766:139 455.33972:147 455.35794:171 455.39648:20 456.34991:86 456.37808:28 471.18372:64 472.17166:23 473.34253:17 473.38562:18 474.36957:24 519.16492:21 539.43274:17 565.38336:17 565.42493:20 581.41089:17 619.3941:41 619.42584:134 620.39166:28 620.4278:40 635.38208:34 635.4021:60 636.34845:21 636.41156:21 781.40485:30 781.43402:20 781.48688:184 782.42499:48 782.48187:41 783.43506:18 783.4632:36 783.50378:18 798.5155:22 824.39606:17 942.49615:17 942.52783:24 943.50464:180 943.53394:386	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_3465	0	0	0	0	0	0	13669	13413	95467	0	16786	0	0	0	6032	5610	0	55617	0	0	0	0	0	0	0	0	0	0	0	0	0	Soyasaponin Bb	GM_Root_Pos	95467	4.98	943.52609	7.09	[M+H]+	Soyasaponin Bb	Standard confirmed	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		54.75752:20 61.0593:20 71.04307:19 71.05516:17 75.04401:20 78.81647:22 80.74286:20 81.07248:21 83.05148:38 83.08006:22 85.0229:58 85.03191:56 87.02795:17 87.0471:17 91.03722:38 93.074:34 95.08859:48 102.11822:17 103.03658:20 106.48461:22 109.10292:125 111.05009:18 112.49092:18 115.61546:20 117.01794:19 117.80737:27 121.0948:30 125.77597:21 127.03836:23 128.04439:20 129.05728:213 131.04639:17 133.09399:25 135.11777:50 137.14088:50 138.06729:17 141.00682:17 141.01936:195 141.95287:18 144.94753:33 145.05453:69 145.11049:24 147.06552:456 147.11491:21 147.8952:19 148.0733:41 149.11229:20 149.13202:43 150.13858:20 151.11017:17 151.15469:20 153.13213:19 153.52216:17 157.04877:17 159.00768:20 159.0264:246 159.07086:17 159.12227:33 162.144:17 163.03644:17 163.05959:451 163.11362:34 163.14658:106 163.15652:21 165.07741:58 169.54634:17 172.08147:23 172.75061:41 173.13834:17 175.11488:21 175.14189:19 176.16151:17 177.03459:55 177.04469:28 177.07545:17 177.16241:211 178.16705:18 179.15089:34 179.18408:46 187.13985:25 187.15297:44 188.15028:20 189.07954:26 189.14709:21 189.1615:209 189.56393:17 190.16731:17 191.17554:66 191.18527:18 192.19263:52 193.1561:64 193.16508:89 193.19579:17 194.98599:25 195.04906:21 195.06259:18 195.17676:214 195.73254:17 196.17987:58 200.15714:23 201.04164:19 201.14905:17 201.16539:87 202.17467:34 202.69241:18 202.86496:17 203.14804:17 203.16728:65 203.18073:532 204.521:23 205.1474:31 205.1606:103 205.17133:38 205.19186:59 205.20195:62 206.14481:18 206.16235:18 206.19272:20 207.08548:20 207.17648:159 208.04776:19 209.19098:37 209.97392:21 211.17351:17 211.19731:18 211.45917:17 213.1489:18 213.16772:34 215.17764:135 215.19235:92 216.17386:20 216.17961:37 217.16551:23 217.1937:610 217.65463:19 218.16537:17 218.18761:52 218.19612:47 219.12743:28 219.15816:56 219.1761:269 219.22124:25 220.42883:17 220.66313:18 221.18001:40 221.18936:103 221.20445:22 221.32997:18 222.1702:22 225.17232:31 227.18427:63 229.1844:18 229.19672:68 229.21091:18 230.06433:24 231.08685:41 231.18152:92 231.19696:19 231.21518:60 232.18677:18 232.20628:34 233.09586:17 233.18044:20 233.19484:124 234.20366:38 235.19217:20 235.20348:61 235.21283:46 236.19855:40 237.07117:22 238.08977:17 241.20067:35 242.19125:22 243.16862:17 243.18559:18 243.20633:23 243.21896:48 244.05362:20 244.19731:17 244.21318:23 244.91302:20 245.19392:119 245.21774:18 245.56238:27 246.19041:30 246.42409:18 247.17799:18 247.1869:17 247.20764:219 247.21675:58 248.20845:81 249.19774:23 253.18428:20 255.08946:32 255.20642:18 256.0842:17 259.08252:34 259.13214:29 261.04269:17 261.20914:21 261.23193:99 263.2005:18 263.22717:18 267.2074:34 267.74731:17 269.05643:77 269.07864:17 269.22183:18 269.23285:23 270.09329:19 270.20316:18 271.21408:19 271.22864:17 271.23819:24 272.24954:17 273.08429:20 273.10156:18 273.22308:35 274.22678:44 275.22067:20 275.23602:50 275.24597:23 275.74677:29 276.24493:41 277.23257:17 281.21985:20 283.24066:59 283.26242:18 284.25073:20 285.23413:18 285.25406:34 285.26617:28 287.07288:124 287.08453:82 287.242:85 288.08383:18 289.25787:17 291.09848:17 291.1091:19 291.11978:21 295.24463:60 297.22678:17 297.25375:86 297.26776:18 300.2363:19 301.2572:54 305.06546:80 305.08325:164 305.09579:70 305.99707:19 306.08698:17 308.1955:20 309.10159:54 309.11655:348 309.13077:79 309.22919:20 309.26697:17 310.11694:25 311.11963:19 311.25687:17 311.27451:17 312.13412:20 313.24582:34 314.12585:24 314.2504:39 314.49823:24 315.26733:201 316.26352:18 316.27585:22 316.28812:17 317.27872:17 319.52505:18 321.04401:17 321.05853:58 321.08258:72 321.10272:19 322.07996:21 323.08295:88 323.10065:405 324.09192:21 324.10568:50 325.07864:17 325.10449:24 326.30405:18 327.25073:21 327.27045:17 328.28183:17 329.27798:75 329.29056:37 330.25714:19 331.6174:20 334.81354:17 335.30032:22 337.29059:21 339.04446:25 339.07687:17 339.09506:185 340.07971:17 340.10645:36 340.13098:20 341.10449:21 344.29361:22 347.20642:26 347.52444:24 349.19034:18 349.54535:17 351.15417:18 351.1806:33 351.19165:62 351.29694:38 351.31143:17 352.16928:25 353.20258:20 356.98767:17 357.09094:21 359.31897:17 362.66373:59 363.3172:21 365.17236:20 365.20404:46 365.3132:103 365.32507:66 365.3407:21 366.32507:20 367.30273:19 367.31866:17 367.33807:17 369.31772:20 371.29846:17 373.21182:25 375.17621:22 376.93863:22 377.32812:17 379.17197:26 379.29019:24 380.20428:18 380.22455:40 381.29898:43 381.31439:21 382.33725:20 383.31616:63 383.33246:152 383.34467:88 384.32748:78 385.27554:17 385.32388:17 385.33987:22 387.23471:23 390.39072:18 394.36874:18 395.34201:17 396.88956:24 405.31479:36 405.34677:216 405.36496:243 406.3345:82 406.35489:27 406.38031:32 407.35599:55 407.37405:19 408.28735:17 408.36987:29 410.22052:19 411.2406:17 411.34973:38 413.37146:23 418.57236:17 419.26422:20 420.58884:21 422.34055:20 422.35416:18 423.10681:22 423.31604:46 423.36258:4754 423.40427:18 424.23895:22 424.36588:1585 424.64838:27 425.33682:18 425.36002:171 425.37405:349 426.3829:20 426.63232:17 426.93268:22 429.66412:17 431.10706:49 431.11823:34 435.23431:19 436.86044:24 439.45743:23 441.01675:17 441.27756:42 441.31827:115 441.3721:6086 442.34402:63 442.37564:1796 442.87088:17 443.34052:17 443.3732:203 443.39581:83 443.4397:17 444.38629:24 445.41122:21 448.10831:22 448.54242:18 449.1373:19 458.32669:21 459.35629:74 459.38162:379 459.46481:23 460.37735:38 460.39548:102 462.28873:18 463.96262:18 467.12509:64 467.142:44 469.14389:17 484.9823:18 485.15363:82 485.23624:24 486.14392:25 486.16522:37 487.16696:19 487.33295:21 490.87003:21 496.97827:29 498.09015:17 501.36096:17 503.52466:18 511.35757:20 511.96619:32 517.37683:21 520.38977:18 521.20654:21 521.34076:17 526.89801:18 532.26562:25 533.40747:18 534.39197:22 545.38452:20 546.35168:18 548.60657:28 551.39142:38 551.41797:23 552.38525:21 552.42279:17 553.39966:17 553.72577:21 557.3501:18 563.37354:18 564.3797:28 569.42871:37 569.45135:18 570.396:22 581.33649:31 581.36127:144 581.38721:194 581.40674:199 582.33301:41 582.3894:244 583.38385:71 583.40576:17 587.44409:28 592.50482:18 599.2793:17 599.33844:104 599.39673:2982 599.44952:22 600.349:24 600.40173:889 600.41833:267 601.28479:17 601.38379:61 601.4118:204 602.3808:18 602.41132:43 603.40564:18 605.41223:114 605.44098:452 606.16766:33 606.35834:17 606.43909:163 606.46924:28 607.44342:69 607.45966:74 615.15918:21 617.35754:34 617.40515:1069 617.45587:42 618.40363:534 619.4184:92 621.43066:18 622.45197:20 623.15717:19 625.1261:22 631.89233:35 632.59698:17 635.28137:21 635.36786:21 635.42017:1114 636.36426:20 636.40381:59 636.43048:216 637.38733:19 637.42651:190 638.42102:21 638.84607:29 644.36017:23 650.1546:17 679.63293:17 686.78046:25 710.43555:19 726.72717:17 727.43286:20 728.46985:18 745.94916:18 761.46729:19 763.35974:25 763.46649:66 763.51294:17 764.44611:17 764.47437:19 765.45923:17 767.50586:53 768.49756:48 769.48474:20 769.50842:18 779.42456:20 780.453:20 781.01611:19 781.40515:19 781.45178:250 781.48413:210 781.52527:17 782.48242:180 783.46814:38 783.4986:75 784.48413:18 797.06995:26 797.26111:17 797.35529:18 797.38733:64 797.46552:2091 797.53571:20 798.47125:1116 799.4834:126 800.47021:80 805.16772:17 816.23969:21 825.43079:19 831.05853:24 898.59802:33 908.49597:17 912.66882:23 925.51465:52 925.54626:59 926.47845:23 926.52704:17 927.53003:17 930.52258:21 943.38538:72 943.43323:62 943.5249:14401 943.59943:46 943.64551:38 943.66663:42	441.3721; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1				146.05938; C6H10O4; OC1COC(C)C(O)C1(O)	194.04807; C6H10O7; O=C(O)C1OC(O)C(O)C(O)C1(O)	326.11975; C12H22O10; OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O)	
Soyasaponin Ba_3483	0	0	0	0	0	0	0	0	22032	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_Pos	22032	4.34	959.52101	6.97	[M+H]+	Soyasaponin Ba	Standard confirmed	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		61.07447:17 83.08403:30 95.08493:45 109.09479:32 109.10021:82 111.07274:18 111.08645:24 113.03264:21 115.0407:17 119.08576:19 122.11002:30 123.11824:27 124.12097:20 127.02969:17 127.04161:60 131.00266:21 133.09732:19 133.10249:28 135.11496:36 137.13667:46 138.09628:20 139.10631:18 141.01698:306 141.02875:53 145.0498:384 145.06433:21 145.10207:18 149.12859:89 153.09399:24 154.33536:18 159.0191:79 159.02997:204 159.03577:98 161.1348:17 162.9897:24 163.06065:1365 163.12973:40 163.1384:48 163.15034:99 164.06004:74 164.07553:28 166.17404:20 167.15646:25 170.03415:17 171.8952:26 173.13112:82 175.14841:104 177.03618:114 177.04388:101 177.04944:50 177.16049:161 177.17192:85 178.16367:35 179.17316:17 179.18533:44 187.15511:86 187.63608:19 188.14731:18 189.15723:161 189.1673:177 189.17838:25 189.43927:18 191.17996:194 193.15404:102 193.16649:68 195.04681:37 195.17049:74 195.1832:54 196.17393:17 198.09622:17 199.11415:25 199.14299:17 199.1545:21 200.15712:21 201.15794:108 201.16942:42 203.17911:617 204.17677:18 204.18773:52 205.14937:37 205.16087:127 205.17143:17 205.19496:20 207.1517:17 207.16312:28 207.17238:86 207.18213:43 212.23778:25 213.16785:17 215.14146:17 215.18159:112 216.17883:18 216.19316:17 217.15413:69 217.1967:470 218.18918:52 218.20717:119 219.16493:110 219.1778:126 219.18532:41 219.2124:66 221.13756:43 221.17093:21 221.18268:44 221.19226:136 222.18661:54 222.19858:21 225.16579:23 227.18141:39 229.17575:37 229.19637:113 230.19258:23 230.20422:20 231.16634:21 231.18494:21 231.20671:27 232.21901:17 233.18719:257 234.1812:19 234.78926:17 235.19669:43 235.21512:18 237.08047:17 241.1868:24 241.21016:22 243.04518:42 244.21005:37 245.18784:74 245.21873:17 247.1839:28 247.1969:97 247.21596:19 248.2052:44 250.4308:17 252.44934:17 253.19717:20 255.20824:18 255.79045:18 256.21536:21 256.99634:18 257.19226:19 257.2276:46 257.24142:17 259.20462:75 261.20999:20 261.21854:22 261.22986:20 262.23553:26 264.84949:30 267.07492:17 267.19781:18 267.22635:18 267.60684:21 269.20447:20 271.23035:23 271.24713:18 273.1929:17 273.21136:42 273.22186:98 274.23456:18 274.64828:18 275.23279:20 279.20538:17 281.20691:18 281.22482:20 281.94107:20 283.24368:36 284.24777:17 285.05157:25 285.24985:18 286.24191:17 287.23773:51 287.24573:18 288.24033:35 292.17709:24 297.25635:56 298.26569:42 299.1517:23 299.24133:20 303.07339:102 311.25751:37 311.27316:56 313.25668:47 313.29642:17 315.2681:154 315.28308:41 316.27365:17 320.72717:20 320.97339:18 321.05341:20 321.08151:641 322.06943:25 322.0863:17 322.09512:46 323.09814:18 325.09723:48 325.1113:282 325.21582:17 326.11786:88 326.13132:26 326.31058:20 326.6416:17 327.11771:61 327.15973:19 327.25858:18 328.28201:22 329.27939:86 329.29858:17 330.27966:17 332.66061:23 335.2742:17 337.55252:17 339.08771:700 339.10056:291 340.09412:75 341.09961:20 341.31921:20 342.98431:19 345.16702:26 347.18829:20 349.117:25 349.29498:66 349.31714:27 351.17325:19 351.30475:21 357.28915:19 358.09354:29 361.29996:21 363.20587:20 365.20148:123 365.31839:190 366.89151:21 367.29117:21 367.33081:38 368.22888:23 369.30994:22 369.32175:17 370.30954:26 370.32059:23 371.21469:18 377.20987:27 379.19894:20 379.21503:42 383.32944:161 383.75537:20 384.3244:21 384.34027:48 384.3497:18 385.29575:17 385.33517:18 386.34125:19 389.20233:20 391.20001:18 392.02118:22 393.23346:17 393.30624:19 395.21591:19 395.36343:18 396.83591:18 404.76718:18 405.24194:17 405.35364:354 405.38235:41 406.22662:17 406.297:17 406.3248:18 406.35654:238 407.35413:33 407.36682:31 407.39548:22 408.37537:21 411.34433:40 411.37381:17 412.00897:17 415.95197:19 417.22171:17 418.98749:17 419.24896:45 421.31952:17 422.37451:17 423.15268:20 423.19775:21 423.36005:3748 423.40103:17 424.36462:1383 424.39838:49 425.29303:18 425.36981:154 426.99194:17 427.98233:19 436.34637:18 437.23511:17 440.36014:17 441.31757:74 441.37289:5530 441.4386:17 441.50339:24 442.31589:17 442.37369:1504 442.38986:537 443.37006:116 443.38446:126 443.39877:92 443.41403:35 444.32953:21 444.36938:31 444.39249:19 445.23868:17 445.29932:19 451.36508:17 459.18521:17 459.32211:18 459.34769:85 459.38297:212 459.40131:127 460.3638:18 460.39139:108 460.41171:29 461.39136:20 462.39264:23 467.94824:17 477.69296:17 480.56372:30 482.1745:21 483.12433:18 486.05731:22 487.00229:20 491.34045:19 498.23642:26 501.12766:80 501.14935:209 501.18536:21 501.52142:17 502.12958:18 502.14883:40 504.13379:18 511.32529:17 513.52948:21 515.1731:21 515.49207:37 516.30255:24 531.88281:26 532.19043:20 534.1297:36 535.02167:21 539.11902:21 551.52869:19 563.16138:22 563.40717:36 563.85889:44 571.85724:18 574.44415:18 576.5083:18 577.28845:17 579.3847:31 581.09631:21 581.34021:18 581.38275:244 581.4024:150 582.34882:19 582.37964:78 582.40601:96 583.42731:18 599.3291:54 599.3913:2646 599.54175:18 600.39624:1152 601.39001:169 601.40741:82 602.38959:17 602.40558:34 604.12714:18 604.71979:20 606.37006:27 609.52222:23 609.78217:20 617.34784:41 617.40564:1255 617.44824:50 617.5918:17 618.35583:18 618.40918:480 619.36267:17 619.40393:66 619.42395:17 621.35449:47 621.41193:34 621.45221:38 622.4425:36 623.89325:19 631.1673:17 635.36957:39 635.40436:434 635.4259:861 635.59625:17 636.3808:17 636.42108:279 636.45428:37 636.87128:19 637.38367:22 637.40759:42 637.42517:35 638.77301:17 641.22174:17 644.89197:27 656.0014:24 750.33936:17 753.94232:21 754.15417:18 755.3573:18 759.47546:31 765.46002:20 779.44708:50 783.4118:24 783.49451:34 797.44177:99 797.48206:458 798.47235:157 798.49982:160 799.32092:23 799.4386:45 799.45306:17 799.48773:44 815.57227:17 839.26202:27 941.50543:17 956.92694:17 957.51178:20 958.77161:18 959.05499:17 959.34949:34 959.43848:139 959.51978:16230 959.60168:94 959.67633:17	441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone)	423.36005; C30H47O; OCC2(C)(CCCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C)(CCC1(C)C4(C)(CCC23))))			324.09388; C12H20O10; OCC2OCC(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O)	194.031; C6H10O7; O=C(O)C1OC(O)C(O)C(O)C1(O)		
Soyasapogenol A base + O-HexA-Hex-Hex_3490	0	0	0	0	0	0	0	0	2952	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2811	GM_Root_Pos	2952	3.47	975.5149	5.81	[M+H]+	Soyasapogenol A-Hex, Hex, HexA	The structure was suggested by considering unique masses.	Annotated	3	Triterpene saponins-soyasapogenol A	Triterpene saponins	48	C48H78O20	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)C(O)C1O	SKIRLFVEHUVYJK-UHFFFAOYNA-N	MINE=C5e0f5df955391c3dd0ad1797459730aaa8c215d3	975.51489:2952 976.51824:1788 977.5216:560	163.06587:18 213.16173:20 219.18073:20 284.1861:18 312.1553:17 382.29044:17 399.32407:22 421.33096:18 439.35593:71 457.24435:28 457.34851:34 457.37057:78 458.36819:20 595.36877:21 615.38269:46 617.41486:21 651.39594:35 829.46289:17 873.76794:17 887.54651:19 974.52393:19 975.48865:69 975.52826:295	457.3676; C30H49O3 (aglycone-H2O); CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O (aglycone)	439.3570; C30H47O2 (aglycone-2H2O); CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O (aglycone)				194.04743; C6H10O7	18.02497; H2O; O	
Soyasapogenol B base + O-HexA, Hex, dHex, 1malonyl_3509	0	0	0	0	0	0	0	461	4639	0	306	0	0	0	0	0	0	1360	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2911	GM_Root_Pos	4639	3.67	1029.5242	6.73	[M+H]+	Pisumsaponin I	Structure was suggested by considering unique masses	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	1029.52417:4639 1030.52752:3532 1031.53088:702	141.02272:21 145.05008:17 159.02739:20 163.14381:17 177.17577:20 179.17786:43 190.16684:27 203.17607:28 215.18369:29 227.16721:26 243.1996:18 245.19066:33 247.20142:23 259.21152:20 260.22745:19 269.2334:18 274.10687:17 295.23264:20 309.12189:30 377.21066:17 382.31152:18 405.35126:131 406.34695:23 407.36349:21 419.25192:17 423.35257:241 423.37283:146 424.3681:117 425.34924:19 425.3685:20 442.36307:22 468.79218:18 470.34079:24 527.37354:73 528.37091:19 528.45953:20 545.37262:17 546.36694:19 546.39093:32 581.37341:71 581.40375:38 582.3736:44 586.41974:21 599.39044:19 599.41003:35 600.31207:20 655.44116:18 663.8808:20 682.22156:19 691.42871:20 691.46161:21 703.6106:19 704.41418:17 721.43604:24 733.32111:35 849.48334:18 850.44971:18 867.4624:27 867.48511:21 869.49622:18 883.44739:47 883.49487:37 884.48969:24 885.45166:19 885.50616:21 1029.52673:888	423.3621; C30H47O (aglycone-2H2O)							
Soyasapogenol B base + O-HexA-HexA-Hex+Me+Acetyl_3507	0	0	0	0	0	0	0	0	1783	0	0	0	0	0	1902	1358	0	24633	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_LeafStem_Pos-878	MT_Root_Pos	24633	4.39	1029.5151	7.33	[M+H]+	Soyasapogenol B-Hex, HexA, HexA (2 acetoxy)	Top hit was used by considering unique masses.	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	1029.51514:1358 1030.51849:200 1031.52185:114	101.63587:17 191.18385:17 233.07729:18 273.10086:17 405.34863:17 409.10675:17 423.35095:22 424.37448:17 441.27374:20 441.39993:28 516.04736:17 600.39832:21 617.41437:20 635.43256:17 655.4054:17 655.4212:20 691.22327:22 798.47205:19 849.45801:21 850.4425:19 1029.50256:70	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, O-C6H7O3(DDMP)_3523	0	0	0	0	0	0	0	0	0	0	13340	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-4233	GU_Root_Pos	13340	4.13	1039.5475	7.79	[M+H]+	Soyasaponin beta-A	The structure was used by considering unique masses.	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	1039.54749:13340 1040.55084:16043 1041.5542:5955	87.03788:19 109.10456:23 111.08479:33 115.03496:24 127.04215:18 133.05368:20 139.12137:20 141.02216:25 145.03804:17 145.05086:290 147.06345:67 149.13545:51 159.02762:48 175.14453:34 179.17555:17 181.15744:42 189.16354:20 193.15477:23 195.13405:17 201.16579:44 203.17595:35 205.16452:17 213.5213:47 215.15483:19 215.17831:74 215.19466:49 217.14061:20 217.16179:44 217.19682:78 218.16208:26 219.21631:23 225.07874:21 226.07155:20 229.19568:19 231.09572:30 231.17377:53 237.07863:45 241.01094:29 243.19827:17 244.56612:17 245.18884:36 254.71367:31 255.07103:22 259.08636:17 261.10245:19 268.12595:30 269.05176:17 269.21939:20 270.22455:25 273.05957:18 279.10239:168 280.11447:48 282.22964:21 284.24045:22 284.84055:27 287.06702:43 287.08545:21 291.06622:17 297.24918:21 305.09799:17 305.8855:37 306.08728:20 323.09479:79 323.28351:18 325.3121:28 352.99011:28 353.28494:18 357.72229:31 358.21094:19 363.16953:21 365.19446:32 365.26733:25 365.30579:76 365.32446:18 366.30969:20 374.00833:17 393.34399:20 393.36246:17 394.36572:20 405.35074:186 406.33102:24 406.35822:57 406.3783:17 407.3595:21 423.32932:36 423.35074:291 423.36383:944 424.04837:17 424.31146:32 424.36642:411 424.3895:35 424.51376:24 424.65103:21 425.3725:142 439.34912:17 441.11584:22 441.36215:126 442.36874:23 442.39505:20 443.37189:18 455.14767:42 457.16382:18 509.38052:18 517.35376:20 529.35114:21 537.38599:23 549.3938:98 550.40338:17 551.39758:19 553.40784:22 567.1438:19 567.36224:41 567.40295:391 567.42566:89 567.58234:19 568.31232:18 568.33331:17 568.40082:212 568.42297:63 569.4101:74 569.45117:17 570.39532:18 570.42334:17 573.43274:17 576.45416:21 581.38141:243 581.40625:56 582.33942:18 582.38721:113 582.41577:33 583.39343:21 583.42792:17 585.40155:152 585.42834:48 586.39606:66 586.43402:120 587.39905:20 587.42767:56 593.43689:25 599.37091:26 599.39203:76 600.37988:38 600.40295:38 601.37866:32 619.41473:17 658.69171:23 675.54718:25 676.36084:19 677.39624:20 700.46796:18 713.44659:18 713.47089:18 714.04456:22 718.95374:25 725.39471:21 725.43237:162 726.38855:29 726.44147:144 727.44287:37 728.43604:21 729.45099:18 731.43243:17 731.45471:50 731.48022:192 732.47235:118 732.50647:24 733.47296:49 733.51477:17 741.40833:20 742.22198:20 743.43762:175 743.48517:43 743.92578:20 744.39459:20 744.42444:21 744.4483:20 745.41156:43 745.43372:19 746.48676:25 759.39301:20 761.30426:18 761.44275:232 761.47333:91 761.50714:37 761.54474:25 762.46252:211 763.44342:62 827.44885:20 835.42596:17 840.46759:20 854.44757:17 863.45972:24 863.53418:69 864.50189:17 864.526:17 865.55426:28 875.51874:18 876.46185:17 889.47565:57 891.48877:17 893.47583:128 893.51569:118 894.47437:75 894.52014:18 894.54816:18 901.5094:20 907.48285:97 907.51556:86 908.49597:73 908.52594:55 909.5484:17 973.52051:30 995.57422:18 1021.53949:52 1022.51355:18 1025.60327:28 1031.52563:24 1039.5542:1368	441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone)	423.36005; C30H47O; OCC2(C)(CCCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C)(CCC1(C)C4(C)(CCC23))))						
Soyasapogenol B base + O-HexA-dHex-dHex-Pen_3534	0	0	0	0	0	0	1502	0	0	0	1364	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-4152	GG_Root_Pos	1502	3.18	1059.5703	5.86	[M+H]+	UNPD225379	Structure was suggested by considering unique masses	Annotated	3	Triterpene saponins-soyasapogenol B	Triterpene saponins	53	C53H86O21	O=C(O)C9OC(OC3CCC4(C)(C5CC=C2C6CC(C)(C)CC(OC1OC(C)C(O)C(O)C1(O))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)	JDICAJDVZQOPIE-YYQUEBJBSA-N	UNPD=UNPD225379	1059.57031:1502 1060.57366:667 1061.57702:306	115.02967:21 178.04611:23 225.07944:17 246.13329:18 257.10483:21 279.11002:17 293.0816:21 293.1236:17 311.27036:20 349.23761:26 401.08188:24 405.354:21 406.35468:20 406.37408:18 423.35861:114 424.36014:21 441.3786:21 569.42938:18 581.38806:20 581.40497:21 582.3725:17 582.38751:21 583.16241:20 599.39923:38 727.44629:18 748.43372:21 751.51581:17 752.49219:23 754.51593:18 763.42273:18 783.45844:17 927.52942:42 928.53955:19 1041.53882:17 1042.58228:20 1059.55969:24 1059.60767:18	441.37; C30H49O2 (aglycone-H2O)							
Soyasapogenol B base + O-HexA-Hex-Pen, O-dHex_3544	0	0	0	0	0	0	0	0	9175	0	322	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2936	GM_Root_Pos	9175	3.96	1075.567	5.56	[M+H]+	Soyasapogenol B-dHex & Xyl-Hex-HexA	New structure was suggested by cosidering unique masses.	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	1075.56702:9175 1076.57037:7162 1077.57373:2630	90.5016:21 90.50575:47 116.04652:18 129.05225:26 129.05887:19 130.06464:18 136.12177:18 145.0592:18 147.06813:84 149.13704:39 152.60335:20 175.1456:24 177.16512:17 179.03813:20 181.0448:27 191.18115:17 193.16122:20 201.15979:49 201.16858:30 203.17593:27 217.16727:35 217.19968:47 237.07143:18 247.07841:17 255.04141:20 256.09146:19 259.21149:24 261.09308:17 273.09979:26 274.75754:17 279.10516:26 280.29718:24 288.09238:23 300.28226:24 301.26868:22 305.08109:21 309.12244:17 310.09796:19 310.12082:18 321.08362:29 323.08514:27 324.08948:22 339.09827:19 345.22046:24 349.19666:18 361.24979:18 379.30472:21 383.32507:29 393.35272:26 405.32452:17 405.35373:59 406.34299:47 407.35629:57 411.34097:34 415.0679:27 423.36301:746 424.35333:32 424.37146:180 425.38556:87 427.88492:19 441.1348:30 441.33075:17 441.3743:108 442.38437:17 443.36954:18 468.1506:30 487.15662:17 532.82043:35 547.56854:41 551.42816:21 567.40515:19 573.40802:18 581.38232:35 582.3764:68 582.39709:64 583.38739:22 587.61548:17 588.4306:18 592.13953:18 599.39771:114 599.42523:38 600.3999:20 600.42249:19 618.19678:17 619.40314:19 713.43066:20 737.42487:21 737.4931:46 738.50354:46 746.45038:21 749.4361:35 750.43298:25 750.46997:19 751.47766:18 754.46655:19 768.43042:20 768.45703:18 769.45905:18 900.49982:28 912.52039:20 914.57489:18 915.52423:28 929.4657:25 929.5329:60 930.50623:43 930.52905:30 931.521:20 932.45111:17 943.50177:18 943.52173:49 944.50659:20 1024.47693:24 1075.3833:17 1075.56885:725	423.3621; C30H47O (aglycone-2H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone)				146.05725; C6H10O4; OC1COC(C)C(O)C1(O)	132.04712; C5H8O4; OC1COCC(O)C1(O)	176.0347; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O)	
Soyasapogenol B base + O-HexA-pen-Hex, O-Hex_3548	0	0	0	0	0	0	0	0	2332	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2959	GM_Root_Pos	2332	3.37	1091.5599	5.5	[M+H]+	Soyasapogenol B + Pen + HexA + Hex + Hex	Structure was suggested by considering unique masses	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	1091.55994:2332 1092.56329:1768 1093.56665:690	135.11072:29 163.03922:24 163.0584:44 164.16733:17 176.14371:20 188.9209:23 189.16898:23 205.15584:28 233.1806:18 241.77713:38 273.16849:23 285.04846:24 291.06967:18 295.0929:26 321.0835:17 339.08347:24 339.09314:65 339.10651:27 349.24155:17 365.32266:23 380.22076:34 403.32913:37 405.33264:17 405.35849:18 406.08444:18 406.35544:17 407.35904:22 423.31802:18 423.35361:167 423.37048:104 424.36206:63 424.39417:18 425.35944:24 427.3136:17 442.35626:45 442.39026:21 519.36542:18 558.41571:33 573.3576:33 573.38702:17 575.41968:20 581.38464:35 591.46265:18 599.375:20 599.39508:62 618.39417:24 731.43372:22 749.46118:22 768.43604:17 798.4585:19 799.47491:18 930.5094:20 931.53058:25 1090.48035:24 1091.35327:31 1091.44739:27 1091.55334:589 1091.59082:315	423.3621; C30H47O (aglycone-2H2O)							
Soyasapogenol B base + O-HexA-HexA-dHex, O-C6H7O3(DDMP)_3546	0	0	0	0	0	337	12876	0	0	2504	15192	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-4265	GU_Root_Pos	15192	4.18	1083.5341	7.66	[M+H]+	AzIII	Top hit was used by considering unique masses.	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	1083.53406:15192 1084.53741:14505 1085.54077:6034	85.02909:39 109.10196:43 111.04337:17 119.25188:30 127.02615:17 127.0353:34 127.04007:20 129.05649:34 135.1144:20 141.01677:85 145.04955:458 145.0833:24 146.04628:24 147.06187:20 159.02464:53 159.03078:107 159.57721:17 171.1163:20 177.03816:107 177.16339:24 189.15709:17 189.16698:60 193.16052:47 195.05046:23 199.14722:26 201.16895:40 203.18333:83 205.1597:44 205.19653:45 207.17369:41 209.18977:25 215.1819:47 217.1571:63 217.18465:52 217.19885:140 218.19254:21 220.21692:17 229.19502:17 230.15959:20 231.20428:22 237.06178:17 243.0508:17 245.18948:24 245.23138:17 255.22342:21 261.05869:26 261.21838:33 261.37631:17 269.06082:43 269.23178:29 270.07193:39 283.25641:20 284.24283:20 288.07199:21 297.42935:29 299.1239:20 301.26263:18 305.08545:39 309.53482:17 313.28653:19 317.04218:73 317.06439:21 323.09378:55 323.11145:18 323.2641:22 325.1322:18 335.03589:18 335.05383:17 335.19888:18 347.21149:19 352.18063:29 353.07632:121 354.08176:17 365.30466:23 365.31848:91 371.30133:17 374.23984:18 393.33688:19 393.85645:19 405.34833:356 405.36685:72 406.35229:60 407.2399:17 407.36902:25 418.82544:23 422.34302:18 423.30981:19 423.36188:1571 424.29163:17 424.31525:26 424.36221:524 424.38821:35 424.74271:28 425.31622:22 425.36533:174 426.36563:24 435.46213:19 441.34363:37 441.36765:168 441.3862:75 442.3562:39 442.3743:56 443.3772:38 445.10629:18 446.11084:23 450.22272:19 470.38116:17 474.84644:18 474.8833:21 499.13104:20 515.36572:23 538.40271:18 541.15204:20 549.38177:52 549.40045:27 549.41797:19 550.38818:18 550.40515:18 567.4032:702 568.34509:21 568.36243:41 568.39612:121 568.41644:175 568.43921:17 568.76117:19 569.41418:114 581.37335:310 582.38544:48 585.40924:248 585.42462:117 586.41943:278 587.40088:37 587.42651:36 587.44604:43 599.33972:17 599.40332:89 600.39709:84 600.54242:20 618.42523:19 673.29706:19 674.03619:55 677.43719:36 678.45721:17 695.42059:17 698.33795:30 713.44733:24 713.47552:25 724.75085:18 725.41815:46 726.39746:17 726.41534:18 727.42963:20 727.44592:48 731.46246:63 731.48584:153 732.44946:49 732.48767:17 732.51331:31 733.45868:18 733.48102:18 734.505:17 743.41992:143 743.45197:63 744.44232:81 745.44287:17 760.33282:24 761.07782:17 761.42468:72 761.45447:138 761.47101:56 762.43158:18 762.46149:17 762.51074:18 763.43793:18 763.49017:24 784.4104:23 789.16656:34 793.42993:26 859.04504:20 891.69843:21 901.47375:20 903.47748:20 919.44531:24 919.48969:41 920.48126:18 921.47583:20 937.34644:22 937.47095:1031 937.49426:438 937.60077:24 938.39203:23 938.44324:175 938.48669:458 939.4826:318 939.52704:40 940.47565:46 940.51978:40 942.50281:20 942.80499:25 962.39606:23 1001.32947:18 1027.51575:18 1047.48279:18 1048.52942:18 1056.96375:19 1065.52441:18 1066.50806:32 1081.37463:30 1082.50256:19 1083.38403:37 1083.5387:5071 1083.65881:18	441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone)	423.36005; C30H47O; OCC2(C)(CCCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C)(CCC1(C)C4(C)(CCC23))))			146.05725; C6H10O4; OC1COC(C)C(O)C1(O)	176.0347; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O)		
Soyasapogenol B base + O-HexA-Hex-Pen, O-C6H7O3(DDMP)_3539	0	0	0	0	0	0	4943	19363	4393	613	0	0	0	0	4223	6695	2157	0	16249	0	0	0	0	0	0	0	0	0	0	0	0	MT_Seed_Pos-649	MT_Seed_Pos	16249	4.21	1069.5587	7.68	[M+H]+	Soyasaponin bg	Top hit was used by considering unique masses.	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	1069.55872:16249 1070.56207:10043 1071.56543:2609	85.03342:21 111.11461:18 127.04226:24 145.03697:22 145.05138:169 147.06071:27 147.06676:62 148.06433:19 163.12785:25 163.14789:23 177.04233:19 177.15955:27 178.14677:30 179.17952:20 189.16434:18 191.89421:21 198.6171:22 201.15927:41 201.16913:26 202.17438:19 206.20711:27 208.13174:24 217.19592:19 218.198:17 219.18118:23 244.08865:31 245.22539:18 257.2164:20 257.22916:25 268.8187:18 273.09052:17 274.10971:17 285.21472:18 288.07883:17 291.10605:18 300.26175:18 301.16452:21 305.07721:17 311.26688:20 312.285:18 316.85751:35 323.07336:18 323.08514:17 339.06931:20 339.09143:17 365.30899:23 365.32831:17 367.35034:39 373.59985:19 405.31918:22 405.34906:110 406.35208:38 406.36462:18 407.3512:26 423.30322:21 423.32431:37 423.36478:1063 424.36746:338 425.35706:35 426.31903:18 427.62149:20 441.37573:18 444.08096:17 467.14185:17 499.65659:34 549.39221:49 550.36499:21 567.40155:313 568.41687:40 569.43958:20 581.35535:17 581.3822:63 581.39935:95 582.36212:17 582.38525:98 583.10815:19 584.40051:20 585.39325:17 585.42816:17 586.43787:34 599.3985:84 599.41681:58 725.42468:79 726.42035:85 727.44476:18 731.4444:41 731.49005:43 732.50757:17 743.41052:101 743.45044:24 744.45557:20 745.41858:17 745.44641:37 747.4256:19 748.50018:17 754.66663:22 761.45746:140 762.44586:70 762.47144:17 923.48499:60 923.52423:95 924.48059:37 924.51019:18 925.49146:39 1069.48364:55 1069.53638:433 1069.56458:1248	423.3621; C30H47O (aglycone-2H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone)				194.05591; C6H10O7; O=C(O)C1OC(O)C(O)C(O)C1(O)	308.10712; C12H20O9; OC2COC(COC1OC(C)C(O)C(O)C1(O))C(O)C2(O)		
Soyasapogenol B base + O-dHex, O-HexA-HexA-dHex_3552	0	0	0	0	0	0	2576	0	0	0	5116	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-4290	GU_Root_Pos	5116	3.71	1103.5621	5.68	[M+H]+	Soyasapogenol B + Pen + HexA + HexA + Pen	Structure was suggested by considering unique masses	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	1103.56213:5116 1104.56548:4882 1105.56884:1863	75.04244:23 111.04984:26 113.06373:21 141.01823:20 149.12724:19 159.02649:45 159.03334:59 165.07253:36 177.03592:60 190.37759:17 203.17177:23 203.18202:18 207.16139:21 219.17284:21 229.19481:26 231.21924:20 247.20599:20 257.21713:23 261.22733:17 281.02237:22 287.07339:45 293.12512:132 293.14267:18 297.258:20 299.02991:21 313.85138:17 317.43521:18 323.10571:18 335.06531:59 348.48959:26 353.07224:131 353.08908:17 354.09183:25 362.29346:24 366.32605:22 371.06552:21 397.12006:19 405.35834:19 406.33136:24 406.35629:22 415.10641:23 421.34991:24 423.36374:429 424.35117:58 424.37003:159 441.37238:94 442.37201:17 443.3692:20 481.12796:22 499.13919:20 517.09888:18 517.14209:17 534.35638:20 551.42023:23 552.37152:39 552.40192:20 569.43298:21 570.42133:17 571.43823:21 573.30841:24 581.38983:18 585.40845:23 587.41547:31 588.44861:19 599.40631:62 600.39172:27 605.45013:49 607.4483:37 607.46765:22 618.40967:17 635.41333:20 745.44672:21 746.43158:24 747.49036:34 752.49652:25 752.51526:17 753.53571:21 757.41229:17 763.4798:21 781.46729:20 781.54114:17 794.45813:18 873.48999:20 957.41052:18 957.50439:142 957.53912:60 958.36804:25 958.50995:39 958.53973:17 960.52002:40 1085.55396:19 1103.45959:24 1103.54724:379 1103.58606:254	441.3727; C30H49O2 (aglycone-H2O); CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 (aglycone)	423.36005; C30H47O; OCC2(C)(CCCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C)(CCC1(C)C4(C)(CCC23))))			146.05725; C6H10O4; OC1COC(C)C(O)C1(O)			
Soyasapogenol A base + O-HexA-Hex-Hex, O-Pen-4AcetylHex_3583	0	0	0	0	0	0	0	0	2445	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-3035	GM_Root_Pos	2445	3.39	1437.6483	6.26	[M+H]+	Soyasaponin Ab	A structure was suggested by literature	Annotated	3	Triterpene saponins-soyasapogenol A	Triterpene saponins	67	C67H104O33	CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	YZNCIXVBVQRGQN-UHFFFAOYNA-N	HMDB=HMDB0039476,FooDB=FDB019080,UNPD=UNPD161646;UNPD181808;UNPD8139	1437.64832:2445 1438.65167:4025 1439.65503:1735	109.03192:27 163.05199:17 169.05301:85 170.05305:26 171.04135:33 199.97404:25 211.0596:20 212.06612:18 221.15376:20 234.20073:25 237.17943:20 259.20175:23 271.06586:36 271.07678:95 271.0881:61 272.0744:17 272.08548:18 283.2131:19 289.09509:28 301.85498:17 321.07959:17 325.10593:18 331.05212:17 331.10275:664 332.10452:77 332.11942:26 333.11911:29 334.10495:25 381.29666:24 383.30978:18 399.29483:17 421.3569:49 439.33041:21 439.35605:61 440.35886:20 441.36929:25 457.34943:35 457.36075:67 458.01834:19 458.37329:50 459.39417:23 475.37259:19 476.39035:17 501.1297:17 501.15701:28 501.17502:35 548.51776:18 559.05194:17 597.35754:17 615.37054:55 615.39185:122 616.37103:22 616.40057:18 621.15576:19 633.36841:17 634.41827:43 639.19061:40 651.40979:40 652.4071:24 653.42664:20 669.16394:18 747.44995:30 794.93414:20 801.19952:18 810.63507:17 813.46887:22 824.24487:18 872.10303:34 886.47992:17 896.75281:18 919.54205:22 925.27167:20 937.46295:20 937.50372:38 937.53815:20 938.10791:23 938.49207:18 939.47467:17 939.53302:18 940.53534:22 941.50757:18 943.5246:17 957.49884:17 958.49097:18 959.23981:20 975.52307:219 976.46887:18 976.5094:114 976.55609:17 977.50641:20 978.51379:21 982.46179:33 1013.48999:20 1071.56226:18 1096.56897:21 1115.5896:31 1188.0697:24 1207.56775:18 1225.1532:23 1274.51367:21 1276.55066:23 1276.59338:20 1357.60999:36 1357.65906:20 1421.61694:17 1437.11169:17 1437.25952:19 1437.64722:311	457.3676; C30H49O3 (aglycone-H2O); CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O (aglycone)	439.3570; C30H47O2 (aglycone-2H2O); CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O (aglycone)			462.1373; C19H26O13; CC(=O)OCC1OC(OC2C(O)COC=C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O			
Hexose + C11H12O4_2139	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9065	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1178	OP_Root_Pos	9065	3.96	389.1438	3.84	[M+H]+	Secologanin	MS/MS confirmed, not sure but there is a possibility that this metabolite is an in source fragment of 3283	Annotated	2	Terpene glycosides	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	389.14383:9065 390.14718:1942 391.15054:241	85.03098:24 93.07227:21 95.05141:16 105.00245:48 107.04917:455 108.04604:19 108.0534:33 109.06059:20 109.0757:17 116.51131:17 121.06536:16 123.0479:17 127.03836:17 132.05244:17 133.03244:16 135.04123:18 137.06354:18 137.83301:16 138.04918:16 141.06126:16 145.05043:35 149.0536:18 149.06638:20 149.07724:18 150.06636:17 151.03999:122 153.06142:20 165.05518:667 166.05484:53 167.06903:56 167.07889:65 177.0477:42 177.05779:87 181.08069:16 195.05603:19 195.06982:69 209.07481:138 209.0844:75 227.08868:425 228.09109:33 229.095:19 371.19095:16	227.08868; C11H15O5; O=CCC1C(=COC(O)C1(C=C))C(=O)OC	165.05518; C9H9O3; O=CCC1C=COC(O)C1(C=C)	107.04917; C7H7O; O=CCCC(C=C)C		162.0551; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Disaccharide(Hex-Hex)_1741	7268	1728	0	0	0	0	0	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_Pos-1025	AC_Bulb_Pos	7268	3.86	325.1137	1.74	[M+H-H2O]+	Melibiulose	MS/MS confirmed	Annotated	2	Disaccharide	Sugars	12	C12H22O11	OCC2OC(OCC1OC(O)(CO)C(O)C1(O))C(O)C(O)C2(O)	PVXPPJIGRGXGCY-UHFFFAOYNA-N	ChEBI=CHEBI:18394;CHEBI:47998;CHEBI:47999	325.11374:7268 326.11709:2335 327.12045:639	85.02448:33 85.03027:119 85.03661:34 86.03212:17 87.03921:21 88.02898:28 97.03329:56 106.03867:22 109.0285:23 119.05239:24 123.05309:20 127.03013:28 127.03665:102 127.046:87 128.0502:22 145.05092:297 148.07988:37 163.05331:27 163.06339:142 164.06096:23 168.07346:28 214.06961:16 214.08418:46 215.07086:17 230.07385:23 261.10135:21 272.00818:21 272.08328:16 279.10727:20 289.08893:42 290.09329:25 324.0975:21 325.11829:71	145.05092; C6H9O4; OC1COC(C)C(O)C1(O)				180.06737; C6H12O6; OCC1OC(O)C(O)C(O)C1(O)	162.0549; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Trisaccharides (Hex-Hex-AcetylHexA)_2871	0	0	6111	0	0	0	0	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_Pos-1816	AC_Root_Pos	6111	3.79	561.1601	5.48	[M+H]+	UNPD93136	Top hit was used.	Annotated	3	Oligosaccharides	Sugars	20	C20H32O18	O=C(O)C3OC(OC1C(O)C(O)OC(CO)C1(O))C(O)C(OC2OC(CO)C(O)C(O)C2(O))C3(OC(=O)C)	ICLQXMKQSCTZSF-UHFFFAOYNA-N	UNPD=UNPD93136	561.1601:6111 562.16345:1635 563.16681:1161	97.02696:52 149.03935:23 149.04959:54 162.04797:17 162.05647:18 162.07599:21 174.0573:21 183.05237:20 188.03395:18 201.0482:20 208.05783:20 208.06758:40 209.25896:34 221.05919:17 238.07195:51 238.08759:20 246.04645:27 256.08798:23 270.0444:17 275.10199:16 277.69611:33 314.08817:16 327.06903:19 344.01376:36 354.1152:17 369.09988:20 369.11224:46 374.01086:16 377.11798:20 396.09705:18 399.12134:16 399.24042:17 400.13998:114 401.13535:17 411.12277:30 417.13904:33 465.10956:16 477.11081:21 477.13022:36 478.12125:16 507.12296:20 520.15814:23 525.1402:20 543.15295:37 561.08051:37 561.15387:338 561.18085:162					162.04682; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Dihydroresveratrol_909	0	0	0	0	0	11380	0	0	0	1084	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_Pos	11380	4.06	231.10157	5.15	[M+H]+	Dihydroresveratrol	Standard confirmed	Validated	1	Stilbenes	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		51.02178:17 56.01724:36 68.99588:21 77.02647:17 77.03904:40 79.04909:20 79.05289:17 81.07233:23 91.05433:177 91.06143:39 93.03098:25 93.07054:74 94.03952:21 103.05225:19 103.0595:50 105.74953:20 107.04967:1245 107.88854:24 108.0489:107 108.05878:20 109.04894:21 109.06463:54 109.0746:17 110.06662:47 110.19305:21 110.94829:32 119.04646:19 121.03275:20 121.04649:19 121.06516:1240 122.06564:97 122.07491:83 123.04549:18 125.06052:132 137.05966:2530 138.05916:120 138.07056:87 139.05318:19 139.06406:24 139.1172:24 149.95076:22 155.19073:23 156.71858:19 178.07587:17 183.07692:21 213.07999:21 214.10612:22 231.02168:28 231.0679:19 231.10356:2333	107.04967; C7H7O; OC=1C=CC(=CC=1)C	121.06516; C8H9O; OC1=CC=C(C=C1)CC	137.05966; C8H9O2; OC=1C=CC(=CC=1(O))CC		94.0439; C6H6O; OC=1C=CC=CC=1	110.0384; C6H6O2; OC=1C=CC=C(O)C=1	124.05389; C7H8O2; OC=1C=C(O)C=C(C=1)C	
Solasodiene (not validated)_2172	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4071	0	0	0	0	0	ST_Root_Pos-1206	ST_Root_Pos	4071	3.61	396.3271	5.94	[M+H]+	Solasodiene	Top hit was used as the representative structure by the consideration of the unique masses	Annotated	3	Spirosolanes and derivatives	Steroidal saponins	27	C27H41NO	O4C3CC2C6CC=C1C=CCCC1(C)C6(CCC2(C)C3C(C)C45(NCC(C)CC5))	OYNIUJOJEWHJPN-UHFFFAOYNA-N	FooDB=FDB007142,UNPD=UNPD160487;UNPD23508;UNPD55024;UNPD75197;UNPD80581	396.32709:4071 397.33044:1211 398.3338:1039	81.07053:18 103.09301:20 173.08714:24 246.85161:33 268.09283:24 381.24792:37 395.20084:18 396.29831:27 396.32437:685 396.34543:125	396.32437; C27H42NO (aglycone itself); O4C3CC2C6CC=C1C=CCCC1(C)C6(CCC2(C)C3C(C)C45(NCC(C)CC5))							
Solanidine (not validated)_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	0	77146	320	0	0	0	0	ST_Root_Pos-1215	ST_Root_Pos	77146	4.89	398.3409	5.99	[M+H]+	Solanidine	MS/MS confirmed	Annotated	2	Solanidines and derivatives	Steroidal saponins	27	C27H43NO	OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6	JVKYZPBMZPJNAJ-UHFFFAOYNA-N	HMDB=HMDB0003236,KNApSAcK=C00002261,ChEBI=CHEBI:28374,FooDB=FDB012098,NANPDB=NANPDB_3815,LipidMAPS=LMST01150007,Feces=HMDB0003236,Serum=HMDB0003236,PubChem=25244262,PlantCyc=CPD-9217,UNPD=UNPD143464;UNPD148552;UNPD163287;UNPD191013;UNPD192245;UNPD194261;UNPD41037;UNPD51256;UNPD77458;UNPD9170;UNPD95141	398.34091:77146 399.34426:28085 400.34762:4994	58.06453:19 95.08764:24 98.0899:31 98.09602:113 98.10225:19 113.3894:18 126.12207:18 126.12998:23 129.06754:23 145.55168:18 147.11163:20 157.10185:21 158.03412:20 171.11151:24 175.11008:29 175.14301:22 182.27455:17 186.14607:20 195.12138:17 197.13171:24 198.74251:21 209.12276:41 214.15823:17 221.7345:20 230.38245:38 230.41328:17 231.66463:18 240.23663:20 245.87823:24 290.18411:26 328.26001:30 339.28796:17 381.90781:19 383.28073:17 383.3074:48 396.28653:30 396.33154:20 396.3501:37 397.32196:58 397.3353:103 397.51981:25 397.88229:18 397.9201:17 398.25348:21 398.27216:41 398.29144:146 398.3082:132 398.3403:12395 398.38419:59 398.40692:18	398.3403; C27H44NO (aglycone itself); OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6							
Solanidine base + 2O_2335	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6023	0	0	0	0	0	ST_Root_Pos-1335	ST_Root_Pos	6023	3.78	430.3319	3.7	[M+H]+	Rubivirine	Top hit was used by considering taxonomy	Annotated	3	Solanidines and derivatives	Steroidal saponins	27	C27H43NO3	OCC56(C(O)CC2C(CC=C1CC(O)CCC12(C))C6(CC4N3CC(C)CCC3C(C)C45))	SUXOAOUIWWNLHR-UHFFFAOYNA-N	KNApSAcK=C00028947,UNPD=UNPD15426	430.33191:6023 431.33526:2834 432.33862:361	62.08541:20 98.0943:19 110.09187:25 206.18208:20 273.13788:24 273.20529:21 312.11865:49 391.10852:30 412.07437:19 412.18039:20 430.25357:21 430.33075:1277	430.3319; C27H44NO3; OCC56(C(O)CC2C(CC=C1CC(O)CCC12(C))C6(CC4N3CC(C)CCC3C(C)C45))							
Furostane base -2H + O-Hex_2919	0	0	0	0	0	0	0	0	0	0	0	6271	0	3226	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-1815	LE_FruitGreen_Pos	6271	3.8	577.3766	6.58	[M-H2O+H]+	UNPD187467	The structure was used by considering unique masses.	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	577.37659:3226 578.37994:1237 579.3833:219	107.08624:27 109.06531:16 115.08535:19 115.18618:17 149.12579:27 167.1132:23 175.11365:16 225.16579:17 235.14558:62 253.20868:20 271.21008:126 272.22104:20 350.44287:33 383.51315:33 415.28989:17 415.31082:47 415.32639:49 416.20813:50 416.32895:39 577.36646:231 577.43481:16	415.32_C27H43O3 (aglycone-H2O)							
Spirostane -2H, + 1O, O-Pen-dHex_3194	1633	0	2157	0	0	0	0	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_Pos-1975	AC_Root_Pos	2157	3.33	709.4247	8.57	[M+H]+	Alliospiroside A	Second hit was used by considering unique masses.	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	709.42474:2157 710.42809:934 711.43145:354	57.03029:26 147.06844:22 155.09114:17 183.11354:20 209.12355:20 250.17351:25 269.16113:17 269.18091:17 269.19455:16 281.22479:17 383.2211:22 390.22324:22 396.30612:17 413.28873:17 414.30838:44 518.33673:17 709.40436:141	413.3050; C27H41O3 (aglycone-H2O); CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(C)CO1 (aglycone)	383.2211; C24H31O4; OC5CC4=CCC3C(CCC2(C)(C3(CC1OC(OC)C(C)C12)))C4(C)C(OC)C5			296.11073; C11H20O9; CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O			
Solanidine base + O-Hex-dHex_3191	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	133761	79432	17352	0	0	0	0	ST_LeafStem_Pos-2407	ST_LeafStem_Pos	133761	5.13	706.4534	4.94	[M+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	706.45343:133761 707.45678:110780 708.46014:31070	144.4174:22 197.12532:30 201.80972:20 251.17815:24 352.14636:18 370.52725:29 371.01886:27 373.53781:17 376.44394:18 377.11627:25 379.90594:18 380.31543:30 389.21005:17 390.70349:29 396.56393:20 398.33499:29 401.00119:21 410.129:17 410.44565:28 411.40625:26 411.50104:29 413.10156:20 413.33868:43 413.8345:22 417.58594:18 419.78464:20 427.6373:18 437.24603:25 441.02887:30 445.63461:19 445.72787:21 446.55917:27 454.35062:17 455.64325:22 456.6423:27 458.95514:19 462.78168:23 462.82645:21 463.06854:18 463.28973:20 463.85843:28 465.25851:17 466.61719:28 490.19064:25 495.00604:18 506.71655:32 514.08289:31 521.13647:22 532.06171:21 535.36743:32 538.70575:20 543.29779:28 543.97638:22 545.10327:21 547.81592:25 551.01013:21 559.05591:20 560.36633:40 560.3949:50 560.41199:25 561.38049:18 561.40558:54 572.21527:24 588.00922:18 591.67133:24 592.88367:22 595.84796:18 600.76263:20 601.99133:18 615.25793:20 632.00336:17 633.64911:18 636.5899:24 636.84302:20 641.29816:18 653.63171:19 655.41925:26 659.83527:22 660.11914:21 665.05762:25 673.70789:24 685.88538:17 686.60315:20 687.29639:22 692.04987:18 692.99921:17 694.03381:17 700.03461:23 703.50525:17 703.57538:20 704.25989:19 704.39575:59 704.44183:158 705.16705:17 705.3631:64 705.4046:68 705.43176:178 705.45416:153 705.60565:27 705.63348:56 705.78253:18 705.89795:20 705.97723:24 706.03131:17 706.16724:17 706.2561:54 706.30811:76 706.32794:166 706.35144:201 706.38062:343 706.45325:53011 706.5329:289 706.586:17 706.60773:17	(MS1) 398.34174; C27H44NO (aglycone); CC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12				(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)		
Solanidine base + O-Hex-Hex_3221	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	39971	0	0	0	0	0	ST_Root_Pos-1832	ST_Root_Pos	39971	4.6	722.4466	4.65	[M+H]+	beta-Solanine	Top hit was used as the representative structure.	Annotated	3	Steroidal saponins-solanidine	Steroidal saponins	39	C39H63NO11	OCC8OC(OC7C(O)C(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)OC(CO)C7(O))C(O)C(O)C8(O)	OCVQAFQRXHOFMV-UHFFFAOYNA-N	HMDB=HMDB0033696,KNApSAcK=C00034457,FooDB=FDB011806,PubChem=45479590,PlantCyc=CPD-9212,UNPD=UNPD147383;UNPD209510	722.44659:39971 723.44994:30973 724.4533:9519	84.75661:21 85.03049:17 126.12505:17 150.16281:28 208.7767:20 298.16809:21 324.59457:20 349.20096:20 377.23975:30 381.35443:20 385.0528:21 396.06796:33 409.03833:19 422.25336:18 425.29544:19 425.50174:23 426.46106:22 435.48392:21 473.10428:20 475.19641:21 477.40683:22 486.5126:17 504.59155:17 509.68814:22 523.60724:23 526.46881:24 558.72754:46 662.03351:27 686.48877:19 710.30103:28 720.32977:27 720.50543:17 721.32288:18 721.39917:39 721.42303:19 721.45593:17 721.78406:18 721.85339:18 721.9425:20 722.22449:18 722.28613:17 722.33197:52 722.37933:328 722.4469:19288 722.52356:58 722.5498:26	(MS1) 398.34174; C27H44NO (aglycone); CC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12				(MS1) 162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)	(MS1) 162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Furostane base + 2O, O-Hex, O-Hex_3311	0	0	1688	0	0	0	0	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_Pos-2053	AC_Root_Pos	1688	3.23	773.4241	4.69	[M-H2O+H]+	UNPD198451	Top hit was used.	Annotated	3	Steroidal saponins-furostane	Steroidal saponins	39	C39H66O16	OCC7OC(OCC(C)CCC4(O)(OC3CC2C5CCC6(O)(CC(OC1OC(CO)C(O)C(O)C1(O))C(O)CC6(C)(C5(CCC2(C)C3C4(C))))))C(O)C(O)C7(O)	URCCSSSNMZAVQK-UHFFFAOYNA-N	UNPD=UNPD198451;UNPD198452	773.42407:1688 774.42742:415 775.43078:62	115.0799:18 225.16783:17 251.16512:54 251.17514:27 252.17171:17 253.18311:30 269.19125:20 270.18973:16 271.19724:18 287.2099:27 352.83621:18 379.33075:18 395.27798:18 413.30606:17 431.20148:17 431.23956:16 450.31729:18 507.2063:23 577.35541:33 611.38995:33 612.3623:20 613.39557:17 744.5672:24 773.39563:18 773.43121:157	431.3155; C27H43O4 (aglycone-2H2O); CC(CO)CCC1(O)OC2CC3C4CCC5(O)CC(O)C(O)CC5(C)C4CCC3(C)C2C1C (aglycone)				162.05011; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Furostane base -1H2O -2H + 1O, O-Hex, O-Pen-dHex_3407	0	0	5407	0	0	0	0	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_Pos-2103	AC_Root_Pos	5407	3.73	871.4794	5.59	[M+H]+	UNPD203205	Third hit was used by considering unique masses.	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	871.47943:5407 873.48614:504	83.05904:25 99.08202:29 130.06453:17 137.09525:29 147.06522:20 163.07077:16 196.01122:21 197.1563:26 207.11742:20 217.06367:21 227.18332:17 229.16481:16 251.17744:32 255.17949:17 261.10712:33 269.19409:188 270.1842:33 271.18372:20 271.2146:25 287.18738:25 299.24628:21 366.00906:25 369.28189:18 393.3009:22 400.1553:18 411.30542:23 412.28186:17 414.2963:20 416.25449:18 419.24698:39 420.23532:16 431.30649:73 431.33124:101 433.23837:20 434.26941:17 441.15787:19 454.97113:16 546.27667:20 563.32214:17 563.36133:33 563.39496:16 564.37671:16 566.32465:38 575.96686:16 577.33771:17 577.35437:32 577.37714:23 578.38324:20 593.3576:24 594.39386:35 707.43042:16 709.39526:88 709.44116:23 710.39441:16 710.4162:16 719.40045:33 725.43402:19 741.35535:16 796.10559:18 834.38708:20 870.3963:17 870.46594:122 870.50153:40 871.01392:18 871.39996:37 871.44537:338 871.47375:406 871.51068:72	431.33124; C27H43O4 (aglycone); CC(CO)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)O1 (aglycone)				162.05011; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.06512; C6H10O4; OC1COC(C)C(O)C1(O)	132.04	
Furostane base -2H + 1O, O-Hex, O-Pen-dHex_3405	0	2977	84158	0	0	0	0	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_Pos-2102	AC_Root_Pos	84158	4.93	871.4688	4.48	[M-H2O+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	871.46875:84158 872.4721:69996 873.47546:24277	71.04936:17 73.02925:17 79.04736:33 81.19734:16 83.54288:21 85.01379:17 85.02217:36 85.02923:210 95.08934:36 98.61845:20 101.04771:35 108.43717:26 109.05817:17 109.0668:26 110.0649:17 111.03545:16 111.04553:18 115.03377:23 115.0385:16 115.04668:27 115.07793:60 116.08323:20 116.58003:16 117.05682:29 117.07088:16 121.06181:18 121.104:20 125.05505:28 126.0883:27 126.38951:16 127.11654:24 129.05457:417 129.38618:19 130.05717:23 131.08412:16 133.04831:52 133.08578:23 133.73007:27 137.13969:20 137.78883:17 139.04082:16 139.06981:47 139.07452:16 140.53606:16 143.07738:20 144.31219:31 145.05307:125 145.12135:23 147.0643:359 147.11252:17 147.11845:35 148.06284:21 148.18694:16 149.1433:61 150.12852:19 151.08301:17 151.10577:16 151.11398:21 152.0479:38 153.12468:17 159.11589:18 160.11313:51 161.13362:46 163.05772:34 163.11008:41 163.12047:17 165.06287:16 167.10629:319 168.11172:47 169.05347:21 169.10468:76 169.11812:17 169.13417:25 171.06841:45 171.12195:111 173.88667:37 177.42957:18 178.12869:24 179.06943:22 181.05502:25 181.11571:79 181.1615:21 183.10646:24 183.1147:20 185.13565:28 185.30356:17 186.65125:24 187.11015:50 189.12822:16 191.11188:23 195.06995:17 195.11774:43 197.13811:18 198.12929:18 199.14955:23 199.15907:21 200.15213:37 201.16183:17 207.05064:20 207.06505:18 207.07919:65 209.12764:16 211.1546:18 212.05861:39 213.15251:24 214.16939:20 217.07047:17 223.60841:32 225.06003:19 225.07881:20 225.1523:35 225.16521:78 226.22194:30 227.15405:20 229.10439:20 229.15569:20 229.1834:44 231.08458:47 231.79936:16 233.11578:16 236.12173:22 237.06532:18 237.16719:17 239.13033:18 241.19174:97 242.19267:25 242.217:22 243.08665:54 243.09663:35 243.1087:18 245.14638:20 247.14087:30 249.12567:17 250.02885:20 250.15714:18 251.13832:23 251.16772:226 251.1756:581 251.18497:535 251.2012:61 251.24991:18 251.78125:17 251.96877:18 252.01842:30 252.16528:21 252.18164:191 252.19742:35 253.15575:21 253.19521:68 253.20918:68 255.0878:63 255.16936:21 259.39417:17 261.08582:38 261.09409:39 261.10727:21 267.16989:81 269.02988:17 269.11612:18 269.14523:35 269.19101:2839 269.24133:16 270.18723:271 270.19815:354 270.22937:16 271.1666:20 271.18536:16 271.20605:88 271.21524:59 272.20154:98 272.21512:29 273.0939:18 273.14532:20 273.17047:16 276.35095:29 277.10385:18 278.07806:32 279.10132:38 279.12186:16 279.20346:17 279.21722:16 279.49435:19 280.11026:26 280.22168:26 281.1861:18 281.21088:33 281.2229:33 282.11432:22 282.22601:33 282.23453:46 285.18765:18 287.15515:20 287.16833:20 287.18576:215 287.20303:2083 288.2041:615 289.16919:20 289.1991:96 289.21399:52 290.21124:28 295.11194:17 295.14743:26 295.85434:43 297.18274:16 297.22433:23 298.19229:16 298.2139:16 299.2373:64 299.25006:19 299.26422:21 300.24026:20 300.25388:49 304.18097:32 305.21594:16 312.23438:16 314.16107:18 315.59909:16 317.21069:18 318.98248:36 326.92484:16 329.26004:39 329.27118:28 340.81503:34 341.21756:28 347.20251:66 352.29169:49 359.27896:18 359.29062:17 361.54004:31 363.2666:18 365.21759:44 366.21536:52 375.27097:23 376.26547:18 377.28745:140 379.21338:16 379.22955:16 383.17667:17 383.20908:17 383.22507:50 384.19476:20 384.22165:49 384.28708:21 385.22229:16 386.27017:21 390.24274:41 393.27545:18 395.23785:20 395.27426:42 395.29153:173 395.31003:37 396.28549:19 396.30447:80 397.24377:41 397.33325:19 398.24768:16 398.25995:23 401.20917:85 401.2341:66 402.17358:21 402.22299:33 402.24023:18 403.27011:16 407.24487:30 409.10123:16 413.30249:687 414.28754:37 414.31058:33 414.32498:16 415.23346:35 415.26492:28 415.30856:65 416.24277:30 416.29349:16 419.21988:57 419.24088:297 419.2666:85 420.18976:17 420.2381:144 420.25998:45 421.24698:17 421.26367:23 424.70883:24 427.27054:18 427.29178:22 428.28766:21 430.85306:18 431.2518:20 431.28568:50 431.30493:178 431.32169:290 432.30173:50 432.32083:153 432.33279:42 433.24438:100 433.25986:29 433.28088:28 433.31476:16 433.3299:20 434.25266:60 434.32959:16 467.32495:18 468.33728:16 473.34143:17 476.25333:17 480.21933:22 484.90909:24 485.90918:18 498.38235:20 502.51627:24 506.04993:21 507.18433:18 511.60156:27 521.30402:25 524.33429:21 524.36371:16 527.35168:18 528.36078:34 529.24701:27 529.31427:17 540.51471:32 541.36298:49 543.36572:22 545.33936:89 545.38654:28 545.4046:16 545.46198:24 546.35553:22 546.54718:17 547.2843:39 548.27417:42 548.33307:16 549.30481:38 550.14594:24 557.36908:16 557.39606:20 559.34875:35 559.37726:41 560.34448:20 561.3764:23 563.30292:17 563.33325:38 563.36359:121 563.38007:92 564.35107:48 564.36914:88 564.38892:82 565.25452:44 565.29468:239 565.31525:207 566.26782:38 566.29358:92 566.32068:34 567.30853:83 575.32874:17 575.36096:52 576.36658:41 577.3493:18 577.37256:17 578.3465:17 582.29999:16 584.38562:16 584.46674:20 593.34387:32 593.36505:34 593.39026:18 593.41321:23 594.34131:33 594.37469:18 602.35535:17 608.45758:36 608.98792:21 615.48346:47 615.83698:20 625.37494:24 640.35284:29 652.3902:18 658.37744:30 660.08716:22 662.64221:20 663.1557:16 689.37921:16 691.41815:18 693.3501:17 704.43811:24 706.68518:29 708.38892:16 709.14069:16 709.32599:41 709.38611:355 709.41339:1087 709.45148:170 709.53314:16 710.38727:139 710.42432:616 710.48737:17 711.36584:16 711.41095:61 711.44916:36 712.42365:23 725.44574:33 726.33514:29 726.36053:22 727.35364:17 739.44714:18 740.42566:39 752.42889:16 761.46466:20 762.77014:24 798.68732:18 832.30609:59 835.43878:52 836.48389:17 843.17065:20 854.48944:16 856.75647:18 860.46985:16 870.75311:16 871.05511:17 871.29291:81 871.3526:147 871.3905:138 871.46985:15713 871.63757:20	431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C (aglycone)	413.30249; C27H41O3; OC5CC4=CCC3C(CCC2(C)(C3(CC1OC(O)(CCC(C)C)C(C)C12)))C4(C)CC5	269.19101; C19H25O; OC4CC3=CCC1C(CCC2(C)(CCCC12))C3(C)CC4		162.05646; C6H10O5; OCC1OCC(O)C(O)C1(O)	296.12424; C11H20O9; OCC(O)C(O)C(O)COC1OC(C)C(O)C(O)C1(O)		
Spirostane -2H, + 1O, O-Hex-dHex, C6H9O4_3415	0	0	0	0	0	0	0	0	574	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1943	0	0	0	0	0	0	ST_LeafStem_Pos-2701	ST_LeafStem_Pos	1943	3.29	883.4647	7.38	[M+H]+	UNPD14561	Top hit was used by considering unique masses.	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	883.46466:3772 884.46801:2879 885.47137:688	109.06151:19 128.04062:21 129.05377:51 147.06516:49 163.06194:26 193.07764:17 229.90512:17 240.11858:17 275.10944:22 276.1084:17 281.17673:26 384.27603:24 411.27182:20 411.31067:19 412.29968:27 429.28113:19 429.29715:73 429.32324:20 430.33316:19 573.32135:20 574.34467:18 579.66412:17 583.47864:21 591.36078:18 592.35156:29 592.37482:19 721.38629:17 733.38635:25 737.43896:18 738.45227:21 779.38593:23 865.45587:17 883.42804:95 883.46539:392 883.50598:96	429.2999; C27H41O4 (aglycone); CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(CO)CO1				146.07818; C6H10O4; OC1COC(C)C(O)C1(O)	146.07818; C6H10O4; OC1COC(C)C(O)C1(O)	162.06363; C6H10O5; OCC1OCC(O)C(O)C1(O)	
Solanidine base -2H + 1O, O-Hex-dHex-dHex_3394	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13840	4828	0	0	0	0	0	ST_LeafStem_Pos-2651	ST_LeafStem_Pos	13840	4.14	866.4875	4.26	[M+H]+	UNPD227668	Top hit was used by considering suvery scan MS1 data	Annotated	3	Steroidal saponins-solanidine+O	Steroidal saponins	45	C45H71NO15	O=C8C=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)C9CCC7(C)(C(CC6N5CC(C)CCC5C(C)C67)C89)	WEVOWEDEHQFZEV-UHFFFAOYNA-N	UNPD=UNPD227668	866.48749:13840 867.49084:14562 868.4942:9349	277.30582:18 410.00851:33 425.14517:25 440.14542:20 476.34058:23 532.13367:23 579.55096:20 647.80383:37 733.55524:33 752.31842:22 831.28979:28 850.48651:51 862.78406:18 866.33972:65 866.39856:94 866.48724:5201 866.53363:242 866.62262:64	(MS1) 412.322; C27H42NO2 (aglycone); CC1C2CCC(C)CN2C2CC3C4C(CCC3(C)C12)C1(C)CCC(O)CC1=CC4=O				(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)	
Solanidine base -2H + 1O, O-Hex-dHex-dHex_3397	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6101	0	0	0	0	0	ST_Root_Pos-1944	ST_Root_Pos	6101	3.79	866.4919	4.52	[M+H]+	UNPD227668	Top hit was used by considering suvery scan MS1 data	Annotated	3	Steroidal saponins-solanidine+O	Steroidal saponins	45	C45H71NO15	O=C8C=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)C9CCC7(C)(C(CC6N5CC(C)CCC5C(C)C67)C89)	WEVOWEDEHQFZEV-UHFFFAOYNA-N	UNPD=UNPD227668	866.49188:6101 867.49523:6479 868.49859:7702	265.05759:30 352.17654:25 400.95779:30 430.81595:18 431.19504:24 487.08691:17 552.58063:25 593.22162:19 716.31647:18 856.12744:21 864.50488:22 866.34692:17 866.43793:74 866.4906:1970	(MS1) 412.322; C27H42NO2 (aglycone); CC1C2CCC(C)CN2C2CC3C4C(CCC3(C)C12)C1(C)CCC(O)CC1=CC4=O				(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)	
Spirostane -2H, + 1O, O-Hex-dHex-dHex_3398	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4116	415	0	0	0	0	0	ST_LeafStem_Pos-2655	ST_LeafStem_Pos	4116	3.61	867.4709	5.71	[M-H2O+H]+	Anguivioside A	The structure was used by considering unique masses.	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	867.47089:4116 868.47424:1936 869.4776:1613	129.05515:60 145.09897:20 167.09842:18 171.06921:24 200.54134:28 203.14325:21 211.16342:21 213.1667:25 255.22006:17 293.13626:23 377.29639:25 413.2836:31 415.32489:27 516.87939:20 557.32922:23 560.75482:19 721.44452:33 766.73798:17 849.43506:18 851.508:25 866.49316:18 867.34656:20 867.3855:40 867.47125:1015	413.3050; C27H41O3 (aglycone-H2O); CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)C(O)O1 (aglycone)				(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)		
Furostane base -1H2O -2H + 1O, O-Hex, O-Hex-dHex_3430	0	0	1356	0	0	0	0	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_Pos-2135	AC_Root_Pos	1356	3.13	901.4789	5.2	[M+H]+	Ascalonicoside B	Structure was suggested by considering unique masses	Annotated	3	Steroidal saponins-dehydrofurostane	Steroidal saponins	45	C45H72O18	OCC8OC(OCC(C)CCC=3OC4CC5C6CC=C2CC(O)CC(OC1OC(CO)C(O)C(O)C1(O))C2(C)C6(CCC5(C)(C4(C=3C))))C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O)	LXYJZECGEIAZOD-KUPWYTRMNA-N	UNPD=UNPD195315;UNPD46032	901.47894:1356 902.48229:539 903.48565:118	85.03278:16 127.11185:20 145.04514:18 214.13506:16 251.17471:16 269.1886:21 413.33722:18 431.28983:16 431.32401:16 436.30231:20 447.10129:22 560.27667:19 575.36334:24 592.38446:33 593.36456:74 596.29907:16 721.4046:18 756.42731:18 901.46613:16 901.52728:16	431.33124; C27H43O4 (aglycone); CC(CO)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)O1 (aglycone)							
Spirostane -2H, + 2O, O-Hex-dHex-dHex_3416	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2053	0	0	0	0	0	0	ST_LeafStem_Pos-2702	ST_LeafStem_Pos	2053	3.31	883.468	5.61	[M-H2O+H]+	Lyconoside Ib	Top hit was used by considering unique masses.	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	883.46802:2053 884.47137:434 885.47473:148	91.04299:20 129.04919:17 136.0766:21 137.02773:33 148.06999:21 163.11423:17 173.13324:24 181.11993:18 252.1703:21 271.1998:20 273.09064:23 297.22534:21 377.28006:19 413.30865:40 415.29663:18 459.19113:21 704.42188:21 792.71985:78 792.80902:18 870.49731:18 878.37476:20 883.41815:20 883.47546:530 883.52386:54	413.3050; C27H41O3 (aglycone-H2O); CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CC(O)C23C)OC11CCC(C)C(O)O1 (aglycone)				(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)			
alpha-Chaconine_3387	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	616292	243206	52025	0	0	0	0	alpha-Chaconine	ST_LeafStem_Pos	616292	5.79	852.51038	5.01	[M+H]+	alpha-Chaconine	Standard confirmed	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		55.28621:20 60.44326:19 71.65114:17 121.89858:20 197.12791:19 233.58766:24 234.93753:22 239.79369:17 326.21408:26 336.70056:18 339.1709:17 350.53598:24 362.45053:38 398.33414:17 413.36426:18 418.88699:21 420.66757:19 421.87494:20 423.58923:20 427.51913:17 432.18311:28 434.68176:22 437.07587:22 438.77429:17 438.85852:20 439.336:22 441.16138:22 449.80722:28 450.9649:18 454.77185:22 458.19955:17 464.70468:20 465.5282:24 466.08212:17 466.67453:21 468.00891:25 468.12976:20 469.31705:20 471.12192:18 472.67651:20 473.53775:20 478.89255:18 480.4599:21 482.93469:29 484.61307:42 485.25381:20 485.39499:29 485.76224:25 488.35574:22 489.07242:18 494.22601:24 496.76721:20 497.53723:18 498.29214:25 498.52255:19 498.86194:18 498.96115:24 499.02524:21 500.11279:18 502.62671:24 509.12265:23 510.91623:30 511.30896:17 512.38306:17 515.08234:24 515.48639:17 516.70398:22 519.39307:21 521.03424:17 521.80731:22 524.73297:28 525.67816:20 526.14722:36 526.90796:30 527.41522:17 530.94568:22 531.18439:18 532.2995:17 533.04834:20 537.55267:17 538.39264:20 539.96552:23 544.86389:20 549.31812:36 550.02777:28 550.72876:20 552.336:20 553.49738:18 553.84625:23 556.95258:25 557.47583:21 564.35284:22 567.48602:17 572.68854:25 573.10809:24 574.87:19 576.40332:18 576.61151:33 577.79022:20 579.82513:18 585.07056:17 587.76617:22 591.81232:18 593.23077:17 594.61798:39 595.22589:18 600.3941:51 603.21332:25 609.24054:19 610.28143:21 611.6217:17 614.35236:22 617.6026:43 617.75513:17 618.35663:32 619.90826:20 623.67413:27 624.25781:21 647.07062:25 649.95026:17 658.61755:24 667.59039:25 668.10529:18 672.34686:26 673.82153:23 676.73676:17 677.73792:17 683.8205:18 686.50763:17 690.12061:20 691.58624:36 692.38403:21 693.1496:20 699.82483:21 701.48438:22 706.4281:20 707.44934:27 715.88123:29 718.88855:20 721.13892:34 721.29626:24 724.24146:19 728.55963:17 736.78448:22 737.04956:18 739.63104:17 740.55829:29 740.84814:26 741.11206:17 762.22766:19 776.3136:19 785.28479:35 785.45892:42 788.48016:18 789.70258:22 790.02246:27 790.43646:17 823.10425:17 830.1817:19 833.07294:21 833.41144:21 833.83917:25 835.8631:19 836.13525:17 836.26904:29 836.38403:19 836.5061:20 836.52563:17 838.1955:19 838.23407:38 838.35046:20 838.47424:33 841.75977:19 841.79962:18 844.58252:20 846.36743:22 848.63361:20 849.2298:24 849.63599:34 849.83508:19 850.37915:22 850.43176:17 850.50165:56 850.54211:20 851.14795:17 851.45819:57 851.50098:59 851.58722:49 851.63812:20 851.68158:45 851.84644:36 852.06122:34 852.11658:82 852.16284:83 852.20331:21 852.2381:37 852.26373:65 852.32611:157 852.37323:421 852.40509:574 852.43286:359 852.50885:107379 852.58136:345 852.60901:609 852.64996:63	(MS1) 398.34174; C27H44NO (aglycone); CC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12				(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)	
alpha-Solanine_3401	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	223166	91003	10306	0	0	0	0	alpha-Solanine	ST_LeafStem_Pos	223166	5.35	868.5053	4.95	[M+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		130.89565:18 184.25352:20 214.43848:20 220.07986:17 248.3324:19 265.98782:21 289.95358:18 313.40717:20 380.32697:18 382.42801:25 393.3042:37 398.3443:37 399.46472:22 400.0524:23 413.68582:19 422.55496:27 429.13968:22 432.24341:21 451.4249:17 453.00052:17 459.35187:27 463.05939:28 464.93243:17 470.31754:17 474.4671:24 474.76572:27 474.93704:20 476.03317:24 482.26663:21 484.14481:18 484.9631:19 486.56958:18 488.32681:27 490.96094:28 491.23761:24 493.98956:20 494.58807:20 495.64658:42 497.69772:18 501.06445:30 501.70749:22 506.97186:25 508.48419:19 509.63443:45 511.9043:21 515.5213:23 516.27539:20 518.48584:26 520.89996:50 521.25226:21 522.93292:20 528.08167:25 529.47498:27 536.47296:29 538.0163:17 541.75714:21 543.6886:24 544.5033:21 544.67694:27 545.45947:23 547.34015:27 547.83533:42 556.76532:20 556.83081:17 561.19196:40 562.85327:22 564.80774:18 567.73169:25 570.33533:20 570.45239:25 572.95746:42 576.32971:20 578.25922:19 578.81696:32 586.27277:27 590.1239:27 594.32855:25 596.98407:33 601.18042:17 606.01855:28 606.59113:52 613.62909:20 615.07166:20 615.64453:24 616.02856:20 618.00604:20 620.20172:33 622.18176:19 633.74506:25 636.23334:27 644.36926:19 658.10773:20 663.66791:17 664.32709:24 666.53339:17 667.07336:22 675.16418:24 683.56696:39 688.57306:33 697.02393:33 706.39264:24 706.45654:27 706.67859:47 709.66199:18 712.20667:25 720.30389:17 722.43292:20 722.50061:18 723.4541:22 727.5047:22 734.57635:23 735.31885:17 737.38837:27 738.43628:28 741.11041:18 744.17902:31 752.86469:24 762.84418:27 784.47681:23 785.19855:55 802.00793:19 806.22607:17 827.71967:17 851.513:22 851.81744:17 852.24182:18 852.75342:48 852.95264:21 853.08423:17 854.83008:17 860.59674:18 862.7558:18 863.24011:18 864.37518:19 865.92212:19 866.11481:17 866.18524:18 866.37524:32 866.49408:18 866.53571:20 866.69421:42 867.04834:17 867.45227:54 867.49188:135 867.66711:37 867.7113:17 867.84973:17 868.00952:24 868.05499:17 868.09094:17 868.25189:96 868.29028:59 868.34546:262 868.37518:427 868.41248:1061 868.50275:79910 868.59149:1054 868.67615:150	(MS1) 398.34174; C27H44NO (aglycone); CC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12				(MS1) 162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)	(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)	
Solasodine base + O-Hex-Hex-dHex_3418	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	1896	0	0	0	0	0	ST_LeafStem_Pos-2713	ST_LeafStem_Pos	5134	3.71	884.501	4.62	[M+H]+	Solasonine	Top hit was used as the representative structure by considering unique masses.	Annotated	3	Steroidal saponins-solasodine	Steroidal saponins	45	C45H73NO16	OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2OC1(NCC(C)CC1)C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O)	QCTMYNGDIBTNSK-UHFFFAOYNA-N	KNApSAcK=C00002265,ChEBI=CHEBI:9191,FooDB=FDB002456,UNPD=UNPD108677;UNPD164151;UNPD168018;UNPD193461;UNPD197147;UNPD57509;UNPD58025;UNPD58089;UNPD61967;UNPD71569;UNPD75951	884.50098:5134 885.50433:4135 886.50769:734	185.12587:28 257.09998:19 286.2612:17 293.12589:19 341.25455:18 341.3085:19 368.30701:18 396.327:20 396.34531:20 397.31345:24 397.32956:23 398.32654:18 411.28125:20 412.31946:17 412.33774:44 413.31326:37 429.31076:19 502.4483:17 549.94904:25 555.58972:20 557.33923:17 720.11469:20 720.42499:19 846.43872:25 866.41974:17 868.50348:18 869.32373:18 883.36627:20 883.45801:17 883.52301:28 884.40283:27 884.50031:1593	(MS1) 414.33665; C27H44NO2 (aglycone); CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1				(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	(MS1) 162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)	(MS1) 146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	
Furostane base -2H + 1O, O-Hex, O-Hex-dHex_3431	0	576	16314	0	0	0	0	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_Pos-2136	AC_Root_Pos	16314	4.21	901.4794	4.34	[M-H2O+H]+	Ascaloniside A1	4th hit was used as the consideration of unique masses	Annotated	3	Steroidal saponins-furostane	Steroidal saponins	45	C45H74O19	OCC8OC(OCC(C)CCC5(O)(OC4CC3C6CC=C2CC(O)CC(OC1OC(CO)C(O)C(O)C1(O))C2(C)C6(CCC3(C)C4C5(C))))C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O)	MYVJSVSGFJDUAQ-UHFFFAOYNA-N	KNApSAcK=C00044542;C00044543,UNPD=UNPD117711;UNPD206169;UNPD44568;UNPD98801	901.47937:16314 902.48272:13471 903.48608:4461	71.32563:25 75.0453:16 98.51673:25 109.06248:19 125.08898:18 129.05505:43 145.12134:23 147.06131:84 149.10304:18 149.13492:16 157.04794:20 157.103:17 159.11263:17 164.05804:26 167.10754:18 169.09631:31 170.12277:16 171.1252:24 185.13087:17 195.12715:25 210.13728:18 213.59009:16 215.18045:18 223.13614:17 227.18413:18 239.19563:25 241.18391:49 251.1655:69 251.18643:53 251.95103:18 252.99382:45 253.18431:20 255.16429:25 267.17328:25 269.16727:17 269.18723:398 270.18411:26 270.19934:62 271.1926:52 271.20578:17 274.0983:16 277.1319:19 281.23169:16 287.20547:415 288.19992:70 291.09384:19 300.24112:18 312.19098:27 314.25916:23 317.13879:23 362.19785:25 367.27478:23 377.26733:19 380.21832:17 395.2757:21 395.31131:36 395.33105:20 395.66571:18 396.31622:20 397.25168:16 397.30045:16 404.7753:21 411.30423:24 413.28418:16 413.31332:113 414.32104:73 415.23648:58 415.25839:55 419.28513:18 431.2218:17 431.25119:20 431.30701:53 432.27301:18 432.31265:55 433.31918:22 434.32706:20 449.22336:17 449.24832:38 449.26587:18 509.8989:24 524.35297:27 541.34985:16 557.35992:23 561.36658:16 575.36798:16 578.29706:17 586.1579:16 590.80444:16 593.3338:16 593.38379:16 594.36609:17 594.39716:18 595.28455:17 595.30347:43 595.34393:20 596.31836:16 596.39331:30 597.32837:16 667.39117:20 669.6264:22 686.71838:26 694.48993:24 720.39435:17 722.40045:16 739.42297:56 739.45502:25 740.41962:143 741.43353:17 817.71899:30 883.45557:16 900.80212:16 901.40411:16 901.46979:1782	431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C (aglycone)	413.31332; C27H41O3; OCC(C)CCC=2OC3CC4C5CCC1CCC(O)CC1(C)C5(CCC4(C)(C3(C=2C)))	287.20547; C15H27O5; OCCOC(OCC(C)CCC=1OC(C)CC=1C)CO	269.18723; C19H25O; O1C(=C(C)C2C1CC3C4CCCC(C)C4(CCC23(C)))C	162.04682; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Solasodine base + 2H, 1O, O-Hex-Hex-Hex_3440	0	0	0	0	0	0	0	0	0	0	0	20100	0	38622	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-2275	LE_Ripe_Pos	38622	4.59	918.5035	4.24	[M+H]+	Hydroxy tomatidine-Hex-Hex-Hex	Literature structure was used.	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	918.50348:38622 919.50683:30676 920.51019:9434	107.17261:40 126.12563:38 140.10425:87 140.11208:21 146.04808:16 162.12248:50 163.06158:61 164.06128:17 166.12906:20 273.22922:34 277.63138:22 356.60971:18 379.27362:36 396.31:40 396.33276:20 414.33759:36 415.34949:18 416.33765:17 423.89981:19 432.30023:22 432.33008:16 432.35086:32 433.35492:18 438.69287:35 469.54541:17 474.34665:16 499.38324:18 519.32245:23 521.62671:24 542.47235:50 548.61456:16 571.56342:20 576.39294:27 586.86627:33 593.51196:17 606.4339:24 647.05048:38 730.45038:18 747.32141:23 756.43262:20 794.30298:33 859.65894:16 865.31842:23 870.48596:20 878.54895:18 883.47339:16 883.52185:16 884.44702:37 897.4754:17 900.43091:37 900.4754:173 900.5152:117 900.54956:16 901.43292:70 901.49493:82 901.53351:56 902.48969:45 907.89508:28 918.24805:16 918.38007:21 918.50494:11684	(MS1) 432.34722; C27H46NO3 (aglycone); CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1O (aglycone)	432.34659; C27H46NO3; OC6CCC5(C)(C(CCC4C5(CCC3(C)(C4(C(O)C2OC1(NCC(C)CC1)C(C)C23))))C6)	162.12874; C11H16N; N1CC(C)CCC1C(C)CCC		145.04767; C6H9O4; OC1COC(C)C(O)C1(O)			
Furostane base + 1O, O-Hex, O-Hex-Hex_3443	0	0	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	0	AC_Root_Pos-2164	AC_Root_Pos	1635	3.21	919.4847	4.64	[M-H2O+H]+	Macrostemonoside J	Top hit was used by considering unique masses.	Annotated	3	Steroidal saponins-furostane	Steroidal saponins	45	C45H76O20	OCC8OC(OCC(C)CCC6(O)(OC5CC4C7CCC3CC(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))C(O)CC3(C)C7(CCC4(C)C5C6(C))))C(O)C(O)C8(O)	FRVIYMUWTVFMSJ-UHFFFAOYNA-N	KNApSAcK=C00051415,UNPD=UNPD107688;UNPD120869	919.48468:1635 920.48803:320 921.49139:343	147.06577:35 177.08734:19 251.17728:18 252.19115:46 261.16821:18 269.186:37 269.20151:16 270.20905:37 287.18341:22 287.20038:37 353.20007:16 395.23105:23 431.33295:16 595.31378:37 611.37402:53 612.37335:18 613.38409:18 638.18616:18 755.40845:16 757.41815:52 757.45599:41 918.23187:16 919.4292:23 919.47852:176 919.50385:202	431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CCC5CC(O)C(O)CC5(C)C4CCC3(C)C2C1C (aglycone)				162.04254; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.06512; C6H10O4; OC1COC(C)C(O)C1(O)		
Furostane base -2H + 1O, O-Hex, O-Pen-Pen-dHex_3500	0	0	6512	0	0	0	0	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_Pos-2204	AC_Root_Pos	6512	3.81	1003.5122	4.15	[M-H2O+H]+	UNPD171905	Second hit was used as the representative structure by the consideration of unique masses.	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	1003.51221:6512 1004.51556:5653 1005.51892:1725	111.11721:17 127.03744:21 127.11528:23 147.06898:25 161.13121:20 172.93509:27 209.11809:18 225.06502:33 243.07678:18 251.17191:62 251.18738:18 253.18805:20 268.17221:34 269.17007:35 269.18994:78 269.20456:49 270.19504:59 279.12012:37 279.22427:16 287.18625:60 314.22382:18 378.28171:31 395.28445:21 397.23663:44 401.23608:38 413.29279:16 414.30392:69 419.24631:81 431.311:24 432.32755:16 457.27573:18 528.32037:18 545.34235:47 546.34192:47 562.33691:16 645.75488:23 667.08881:18 674.40125:19 678.40875:16 687.24744:20 692.44818:26 697.33789:19 697.36609:36 726.45837:18 741.44495:16 841.39313:22 841.43719:20 842.41315:16 842.44434:18 858.41827:16 1003.474:127 1003.51984:737 1003.57159:100	431.3155; C27H43O4 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C (aglycone)							
Solasodine base + O-Hex-Hex-Hex-Pen_3512	0	0	0	0	0	0	0	0	0	0	0	19993	35666	1707	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_FruitGreen_Pos-2187	LE_FruitGreen_Pos	19993	4.3	1032.5383	4.72	[M+H]+	Dehydrotomatine	Top hit was used by considering unique masses and taxonomy, same metabolite to 3513	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	1032.53833:19993 1033.54168:17945 1034.54504:6566	97.02903:52 125.09557:17 145.05536:17 163.0619:34 163.10922:28 171.62183:28 223.06201:25 255.21284:26 324.31879:24 325.05618:17 395.28683:18 395.32184:17 396.31717:57 397.32224:22 397.33859:21 397.58774:19 398.33328:31 413.2977:22 414.31827:47 414.34:112 415.31552:68 415.34918:36 416.3248:18 531.62085:19 559.34393:17 576.37781:132 576.40576:77 578.38275:21 615.70959:21 636.52832:20 645.30975:17 661.54126:24 746.02936:20 789.84943:20 814.37213:32 871.44452:16 901.51758:16 1006.2168:16 1014.47736:44 1019.11029:16 1025.82397:16 1029.94458:16 1031.19653:34 1031.69189:16 1031.90222:17 1032.24414:16 1032.37378:27 1032.41992:84 1032.53284:7156 1032.64099:32	(MS1) 414.33665; C27H44NO2 (aglycone); CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1							
Solasodine base + 2H + H2O, O-Hex-Hex-Hex-Pen_3517	0	0	0	0	0	0	0	0	0	0	0	1493	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_FruitGreen_Pos-2194	LE_FruitGreen_Pos	1493	3.17	1034.5508	4.31	[M-H2O+H]+	Solasodine base + 2H + H2O, O-Hex-Hex-Hex-Pen	Structure was suggested by using unique masses	Annotated	3	Steroidal saponins-solasodine	Steroidal saponins	50	C50H85NO22	CC(CN)CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O	WAUPQAKNDACORQ-UHFFFAOYNA-N	NA	1034.55078:1493 1035.55413:958 1036.55749:467	300.24875:20 499.70728:27 594.42987:26 813.5531:16 1033.53455:17 1034.48657:62 1034.55566:358	(MS1) 432.34722; C27H46NO3 (aglycone-C2H2O2); CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1OC(C)=O (aglycone)							
Solasodine base + 2H, O-Hex-Hex-Hex-Pen_3519	0	0	0	0	0	0	0	0	0	0	0	0	258528	9892	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-2284	LE_LeafStem_Pos	258528	5.41	1034.5559	4.81	[M+H]+	Tomatine	Top hit was used as the representative structure by the consideration of the unique masses	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	1034.55591:258528 1035.55926:226904 1036.56262:66925	67.98167:29 68.49098:27 72.51281:22 73.03124:16 82.30791:43 84.60125:20 85.02818:45 93.07702:22 99.29263:16 115.04363:81 116.04555:36 123.85358:16 126.13219:114 127.03949:17 127.1133:16 133.03462:18 133.0546:45 145.04382:62 145.05246:77 147.06032:18 152.41937:17 156.31195:16 159.11037:20 163.05614:118 163.06461:206 164.07137:82 166.99019:18 194.10562:19 223.08649:20 224.22014:17 231.26237:25 237.76363:16 241.06682:51 249.64006:16 255.19319:19 255.211:99 255.21944:40 257.6803:17 259.06888:40 259.08475:20 259.12451:16 260.09061:17 264.59811:17 272.92804:16 273.04965:16 273.21527:44 273.22617:155 274.21179:18 274.23465:16 281.60574:21 284.64084:28 285.89139:16 289.09399:19 290.09332:17 295.10175:90 296.09958:46 301.98288:17 321.25623:24 325.09692:20 325.12897:27 326.09607:25 342.91562:16 354.77155:29 356.1575:21 359.6138:27 360.04419:20 363.41864:16 364.61282:83 383.44232:16 385.43256:29 387.2424:16 388.25845:34 396.31552:16 397.34634:17 398.29233:18 398.33981:144 398.35544:98 398.52692:44 399.35742:45 405.02771:24 406.11826:35 414.30493:33 414.34204:55 414.35953:28 416.18991:17 416.30566:18 416.33191:85 416.35504:1242 417.0816:29 417.35971:558 417.3902:30 418.36566:83 419.35208:21 435.26974:97 435.28976:27 435.94403:16 436.27298:101 441.86044:17 449.22928:16 488.20316:24 494.78589:16 496.6261:34 497.71243:17 503.35507:30 511.53955:16 513.39258:18 519.99286:20 521.29584:16 523.8031:18 525.37781:16 532.16833:19 539.23883:37 544.76453:33 548.39215:17 549.39172:20 551.92004:19 556.43683:51 557.05676:19 560.37732:29 560.40527:18 574.88202:35 574.95276:25 574.99182:21 577.38763:29 578.27936:16 578.36292:42 578.38269:114 578.41266:323 578.43207:74 579.39197:16 579.41821:99 580.09644:22 580.41327:18 580.4339:39 581.43933:21 586.52826:20 587.2403:16 590.61072:18 590.65399:26 597.51453:40 603.08533:16 605.07214:24 605.33618:46 605.58167:22 612.73218:16 614.63824:20 620.64191:20 623.38617:45 623.93024:18 632.65179:21 633.26038:27 633.41382:23 635.22791:17 637.66522:20 638.70612:29 644.4494:20 645.41864:23 645.73578:17 646.07489:18 655.05121:17 659.98474:26 661.80206:28 661.96918:31 664.51147:18 670.14325:31 672.62366:38 676.67804:27 677.86182:38 678.15985:20 680.52295:16 681.23047:53 690.96265:23 697.68665:26 698.57074:38 705.48163:18 711.45129:18 714.44763:35 717.39551:27 717.85571:16 722.63367:16 723.43152:17 724.64838:47 731.03424:18 733.37531:20 734.83478:18 740.44421:16 743.57697:16 746.0791:28 760.0957:20 761.98682:17 780.16449:30 780.45038:17 785.44916:17 787.44629:17 793.27393:16 802.52271:16 807.49249:21 820.56512:17 821.91388:17 823.14679:20 823.229:29 827.24359:21 836.50299:23 842.31384:20 849.59979:22 852.47687:22 854.77155:45 855.23364:16 856.91669:20 857.41956:17 873.51428:93 874.53351:55 875.82336:17 878.07159:19 879.26807:27 887.38397:21 888.88434:18 894.92444:31 896.08331:33 902.37762:16 902.45184:41 902.49628:37 902.52948:93 903.50281:38 906.50079:16 906.57483:16 932.06921:19 933.67584:28 949.18445:16 964.28687:16 989.0036:17 997.60565:21 999.54138:39 1001.57068:24 1002.23456:16 1014.18567:76 1014.55481:16 1016.33215:20 1016.53998:300 1016.57568:78 1016.63092:53 1016.78546:16 1017.57001:183 1018.53418:36 1018.57379:17 1019.87469:17 1020.18176:16 1021.03265:29 1021.68585:16 1028.01843:18 1028.75513:22 1029.18164:16 1030.60718:19 1030.6958:20 1030.78369:35 1031.52002:17 1031.83142:21 1031.92737:33 1032.0116:18 1032.3457:20 1032.427:37 1032.51318:227 1032.56824:208 1032.81226:20 1033.2738:71 1033.4231:63 1033.46777:55 1033.53174:484 1033.56604:289 1033.7334:20 1033.80969:23 1033.8949:19 1033.93176:41 1034.01782:122 1034.05994:183 1034.09778:76 1034.13159:50 1034.16394:16 1034.22144:28 1034.25293:109 1034.33362:251 1034.44189:988 1034.48645:272 1034.55908:99880 1034.62671:267 1034.66113:405 1034.73706:113	416.3523; C27H46NO2 (aglycone); OC6CCC5(C)(C(CCC4C5(CCC3(C)(C4(CC2OC1(NCC(C)CC1)C(C)C23))))C6)				162.0519; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Solasodine base + 2H, 1O, O-Hex-Hex-Hex-Pen_3530	0	0	0	0	0	0	0	0	0	0	0	1038	7295	700	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-2313	LE_LeafStem_Pos	7295	3.86	1050.552	4.02	[M+H]+	Lycoperoside H	Top hit was used.	Annotated	3	Steroidal saponins-cyclohemiketal	Steroidal saponins	50	C50H83NO22	OCC%10OC(OC2C(OC(CO)C(O)C2(OC1OCC(O)C(O)C1(O)))OC9C(O)C(O)C(OC8CCC7(C)(C(CCC6C7(CCC4(C)(C6(CC3OC5(O)(CC(C)CNC5(C(C)C34))))))C8))OC9(CO))C(O)C(O)C%10(O)	RLEPKHOQRVRAFV-UHFFFAOYNA-N	KNApSAcK=C00043689,UNPD=UNPD42175;UNPD73403	1050.552:7295 1051.55535:3601 1052.55871:704	116.04189:17 139.11436:20 163.05817:22 255.22173:18 273.21786:34 274.2244:19 295.09515:17 296.09824:17 325.10193:29 415.31113:52 415.3429:16 416.33896:27 432.33725:20 432.36243:16 435.27383:24 594.4328:16 596.3952:21 604.7652:16 619.8241:16 698.86462:19 713.21393:17 835.66864:23 918.48712:17 925.41541:18 1030.48926:21 1032.46033:30 1032.53638:294 1032.57458:146 1033.48645:17 1033.51929:48 1033.55908:149 1034.52441:63 1034.55933:16 1035.48145:16 1035.54675:38 1048.51404:85 1048.5531:20 1049.53455:50 1049.96899:20 1050.00513:16 1050.45374:34 1050.55164:1684	(MS1) 432.34722; C27H46NO3 (aglycone-C2H2O2); CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1OC(C)=O (aglycone)							
Solasodine base + 2H, O-Hex-Hex-Hex-(C5H10O5)_3532	0	0	0	0	0	0	0	0	0	0	0	0	1086	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-2317	LE_LeafStem_Pos	1086	3.04	1052.5685	4.32	[M+H]+	Tomatine + H2O	New metabolite was suggested	Annotated	3	Steroidal saponins-solasodine	Steroidal saponins	50	C50H85NO22	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(O)C(O)C(O)C4O)C3OCC(O)C(O)C(O)C(O)CO)C(O)C2O)OC11CCC(C)CN1	VTANYFPAYZXUQR-UHFFFAOYNA-N	NA	1052.56848:1086 1053.57183:1210 1054.57519:136	162.12924:17 267.95432:16 295.10248:19 368.0799:17 415.33481:17 416.35474:40 544.75653:16 546.38153:16 560.26678:18 577.40759:18 578.39392:41 579.40167:25 579.42175:17 615.21692:24 732.09332:16 741.39142:16 777.84027:17 872.50018:18 901.29614:49 1033.67725:16 1034.48669:19 1034.56018:258 1035.52148:66 1035.55212:129 1035.6134:16 1036.52966:38 1036.57458:16 1036.60742:24 1043.03137:20 1043.52197:18 1043.55066:22 1051.5658:26 1052.09363:40 1052.52478:57 1052.58118:104	(MS1) 416.3523; C27H46NO2 (aglycone); OC6CCC5(C)(C(CCC4C5(CCC3(C)(C4(CC2OC1(NCC(C)CC1)C(C)C23))))C6)							
Spirostane -2H, + 2O, O-Hex, O-Hex-dHex-dHex_3525	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1349	0	0	0	0	0	0	ST_LeafStem_Pos-2900	ST_LeafStem_Pos	1349	3.13	1045.5171	4.5	[M-H2O+H]+	Abutiloside L	The structure was used by considering unique masses.	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	1045.51709:1349 1046.52044:1186 1047.5238:720	85.02705:19 147.06575:22 183.10349:20 202.08485:24 237.07187:17 238.05943:22 273.09259:20 291.1113:20 293.11218:19 293.12268:20 309.08942:21 365.28284:20 381.2713:18 403.09674:37 411.28516:18 411.29779:23 412.28348:43 420.16034:17 429.28406:28 429.30618:218 430.30106:59 432.31042:22 540.34088:20 557.35071:18 559.34558:23 577.36145:17 591.35339:117 591.39502:20 592.35107:38 646.25537:17 703.38977:18 719.4209:17 720.37079:23 723.4173:20 737.42236:81 825.78613:21 868.45776:19 883.45929:73 883.49573:17 884.44238:31 884.46588:34 884.50781:29 885.48291:37 885.51764:21 902.45264:22 1045.47498:22 1045.51758:73	429.2999; C27H41O4 (aglycone-H2O); CC1C2C(CC3C4C(O)C=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1				162.04721; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.06897; C6H10O4; OC1COC(C)C(O)C1(O)	146.06897; C6H10O4; OC1COC(C)C(O)C1(O)	
Furostane base -2H + O-Hex, O-Hex-dHex-dHex_3510	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13400	0	0	0	0	0	0	ST_LeafStem_Pos-2896	ST_LeafStem_Pos	13400	4.13	1031.5415	5.05	[M-H2O+H]+	Protodioscin	Top hit was used as the consideration of unique masses.	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	1031.5415:13400 1032.54485:18880 1033.54821:6372	85.00674:22 98.63284:38 105.52512:20 111.0474:25 115.08395:18 125.09647:18 127.03967:17 128.12126:17 129.05345:175 129.06259:25 130.05367:21 130.06027:35 143.08481:17 145.04655:27 147.06514:113 149.13084:20 163.05899:33 167.10571:111 168.10866:20 171.11591:20 199.05904:30 199.07014:18 199.1394:18 201.08369:20 213.07639:21 217.06458:22 231.08173:26 231.0954:27 233.18333:28 237.08096:30 240.09985:22 253.18895:69 253.20271:183 254.20009:77 255.07671:19 255.0867:25 255.2076:19 256.19983:21 257.09229:32 257.11267:18 257.12177:20 258.10068:24 262.1387:20 269.14191:21 271.20853:282 272.2066:95 274.35699:21 275.116:21 283.25311:18 293.08954:28 293.10947:41 293.12375:60 304.85507:17 308.64438:21 309.11072:49 310.11557:17 315.22452:17 359.24673:20 370.71277:21 379.29132:81 383.14087:18 395.26785:18 397.31223:49 398.30609:22 398.3179:26 411.02466:17 415.28949:18 415.31012:213 415.32217:167 415.34998:18 415.50079:17 416.2854:17 416.32022:113 417.31302:17 420.11832:17 433.2467:30 465.28964:19 489.27377:25 490.34949:27 499.23898:17 525.23065:33 548.15076:22 559.36737:56 561.36151:20 562.39954:17 577.37396:100 577.40222:18 578.34528:19 578.38177:44 579.38434:18 581.67676:17 620.36993:19 623.97333:22 648.10968:31 686.41638:18 689.37097:20 707.4743:22 719.43799:20 723.42004:58 725.33057:20 725.39612:76 726.3678:44 773.23926:39 807.46722:20 849.43652:18 866.31842:38 869.39935:20 869.45648:185 869.49225:430 869.53546:39 870.44897:23 870.49036:214 870.53046:34 871.48615:67 872.45453:21 873.94745:55 947.50647:21 999.38782:22 1015.51459:17 1030.51611:17 1030.54895:17 1031.30908:18 1031.39258:29 1031.46082:61 1031.53992:3638 1031.64661:17	415.32067; C27H43O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone)				146.06512; C6H10O4; OC1COC(C)C(O)C1(O)	308.11988; C12H20O9; OC2COC(COC1OC(C)C(O)C(O)C1(O))C(O)C2(O)		
Furostane base -2H + O-Hex, O-Hex-Hex-dHex_3529	0	0	1315	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3513	0	0	0	0	0	0	ST_LeafStem_Pos-2902	ST_LeafStem_Pos	3513	3.55	1047.5341	4.99	[M-H2O+H]+	Trigofoenoside D	Top hit was utilized as the consideration of unique masses.	Annotated	3	Steroidal saponins-furostane	Steroidal saponins	51	C51H84O23	OCC9OC(OCC(C)CCC7(O)(OC6CC5C8CC=C4CC(OC3OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1(O))C3(OC2OC(C)C(O)C(O)C2(O)))CCC4(C)C8(CCC5(C)C6C7(C))))C(O)C(O)C9(O)	GMCGZPQYTRHQRU-UHFFFAOYNA-N	HMDB=HMDB0039482,KNApSAcK=C00003586;C00030511;C00031090,ChEBI=CHEBI:8590,FooDB=FDB019086,UNPD=UNPD101416;UNPD148164;UNPD179615;UNPD194440;UNPD194914;UNPD26062;UNPD35900;UNPD4256	1047.53406:3513 1048.53741:6823 1049.54077:1655	83.035:34 125.09361:20 129.05379:32 129.05876:17 145.04968:23 147.06616:59 165.07263:19 167.10789:18 183.12164:28 202.17226:24 243.08307:20 253.19708:40 254.20482:21 255.08723:38 255.21393:19 256.09268:29 271.2056:111 273.09265:20 309.10709:26 309.12289:47 310.12271:17 324.71188:27 383.32645:29 397.32101:18 398.30988:23 402.30539:17 415.3002:30 415.31216:46 415.33362:85 416.32288:87 417.31711:17 522.61731:21 542.34076:20 544.37317:20 561.29126:20 577.29651:23 577.3432:18 580.35486:36 636.88141:25 723.41223:41 723.43231:39 739.42896:29 741.45355:24 867.46912:25 869.48499:18 885.48029:87 885.5094:20 886.47302:39 886.50842:20 887.46307:24 1013.53656:25 1033.72412:17 1045.92468:19 1047.38147:17 1047.54065:546 1047.59912:26	415.32067; C27H43O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone)				162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)	308.11169; C12H20O9; OC2COC(COC1OC(C)C(O)C(O)C1(O))C(O)C2(O)		
Furostane base + O-Hex, O-Hex-Hex-Hex_3537	0	0	0	0	0	0	0	0	0	0	0	37312	0	83099	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-2350	LE_Ripe_Pos	83099	4.92	1065.5511	4.91	[M+H-H2O]+	Tomatoside A	Top hit was used as the representative structure by the consideration of the unique masses. At least 4 Hex losses were monitored	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	1065.55115:83099 1066.5545:77736 1067.55786:27235	57.02137:20 57.27534:18 85.02028:24 85.03033:84 91.0434:24 97.02796:64 98.04108:16 103.0268:16 105.0722:16 109.02498:19 109.0657:35 109.99326:20 110.06174:22 115.07426:111 120.83369:26 121.22454:20 127.04269:78 128.03941:42 131.24709:25 145.0504:792 145.06606:21 147.11893:29 154.09761:19 157.08153:16 157.13789:21 159.1178:35 163.03851:25 163.06096:1847 164.05693:19 164.06599:54 164.07362:35 167.10776:242 168.11388:20 169.11449:33 176.12044:21 181.06216:16 182.12508:44 191.1467:21 198.82536:21 199.90741:20 202.83727:40 229.05823:59 229.07385:16 238.58957:38 247.07521:22 253.07114:24 255.2162:962 255.46703:18 256.17007:16 256.20596:17 256.21915:37 256.23557:22 257.2251:122 259.08661:29 260.09973:18 267.22269:19 267.35745:18 268.21716:18 271.08014:33 271.1972:18 272.86191:16 273.17361:76 273.22427:3035 273.24768:16 273.3779:32 274.22971:593 274.26685:24 274.33142:46 274.47787:18 274.64981:16 275.22794:70 275.85162:17 276.23938:16 285.25607:103 285.27121:23 289.08875:71 289.10062:41 289.19138:24 292.99768:18 298.86362:38 308.10324:48 320.96136:16 321.22495:34 325.06921:24 325.10248:243 325.11716:801 326.09845:21 326.11182:69 327.11777:18 334.13058:16 376.26205:17 381.26205:26 381.30356:72 381.33173:82 383.31967:18 399.23172:35 399.25238:40 399.28918:16 399.31674:190 399.33453:368 400.26425:35 400.33005:36 400.34186:54 400.48401:16 401.3371:59 411.32281:19 415.3165:34 415.49561:16 416.16666:24 416.32718:37 416.96231:21 417.2515:20 417.26849:20 417.28439:65 417.33765:3251 417.36884:75 418.16528:17 418.25067:18 418.30917:54 418.33951:940 418.3779:32 418.50854:17 418.62195:16 419.27539:16 419.32755:60 419.34555:188 424.22574:30 433.24637:17 435.20718:18 435.23047:32 435.27011:334 435.28497:276 436.25009:64 436.27792:155 436.29575:58 437.27713:20 444.85046:34 447.30408:22 459.33887:36 465.52905:41 476.2215:47 485.07343:22 487.17264:49 489.32678:43 501.3606:30 532.59662:22 537.17731:23 543.35742:36 544.33472:19 544.36804:16 545.39667:39 545.95911:23 551.073:16 561.38544:71 561.86639:36 577.65668:53 578.02356:21 578.3186:137 578.37476:18 578.7356:16 579.26587:37 579.39178:2473 580.34174:16 580.39258:1101 580.45795:24 581.37878:55 581.40442:69 582.38458:42 593.9726:17 594.38397:30 597.32849:54 598.34967:47 599.33044:20 609.85352:27 621.38794:17 621.45398:24 622.28076:17 622.4234:22 634.8194:33 642.96747:27 643.75861:24 649.23553:27 651.3634:20 662.39868:29 672.52783:20 675.48126:19 682.30072:18 682.37079:20 703.95416:18 705.36328:18 736.67737:23 740.69397:18 741.32593:20 741.37366:16 741.40961:83 741.44513:335 741.46796:105 742.4527:359 743.44202:24 743.46448:17 759.32782:22 759.38428:27 759.72388:18 760.39124:20 763.38757:32 781.31824:35 783.46539:20 811.55432:18 845.08978:17 846.75928:20 868.37256:22 870.41669:28 872.07184:25 875.58032:19 879.16882:22 885.521:16 886.46533:24 886.76971:17 887.5047:58 900.47864:17 902.48615:18 903.43237:95 903.47015:312 903.51263:569 904.39301:18 904.47687:180 904.50031:238 904.53687:153 905.49817:101 906.52502:17 907.09821:31 907.31793:40 907.96979:25 917.63605:28 1010.23804:16 1024.04834:28 1029.50696:20 1030.50647:18 1030.54138:20 1045.52234:27 1045.57397:16 1047.53992:22 1063.40369:20 1063.53235:93 1063.65698:17 1063.73608:17 1064.47034:21 1064.51831:25 1064.56519:20 1064.90491:16 1065.3667:28 1065.41455:104 1065.45837:82 1065.54822:17761 1065.6261:119 1065.71509:18	417.33632; C27H45O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone)				162.05413; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.05413; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.05413; C6H10O5; OCC1OCC(O)C(O)C1(O)	
Solasodine base + 2H, 1Acetyl, O-Hex-Hex-Hex-Pen_3549	0	0	0	0	0	0	0	0	0	0	0	4505	7170	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-2377	LE_LeafStem_Pos	7170	3.86	1092.5651	4.78	[M+H]+	Acetoxytomatine	Literature structure was used.	Annotated	3	Steroidal saponins-solasodine acetoxy	Steroidal saponins	52	C52H85NO23	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1OC(C)=O	POWISKNFFRUCCW-UHFFFAOYNA-N	HMDB=HMDB0034485,KNApSAcK=C00028512;C00028513;C00028514,FooDB=FDB012964;FDB013272;FDB013273,UNPD=UNPD145302;UNPD35238;UNPD48608;UNPD87425	1092.56506:7170 1093.56841:7723 1094.57177:2533		(MS1) 416.35230; C27H46NO2 (aglycone-C2H2O2); CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O (aglycone)							
Solasodine base + 2H, 2O, 1Acetyl, O-Hex-Hex-Hex-Pen_3557	0	0	0	0	0	0	0	0	0	0	0	4091	1109	1221	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_FruitGreen_Pos-2356	LE_FruitGreen_Pos	4091	3.61	1108.5503	4.29	[M+H]+	UNPD204874	Top hit was used	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	1108.55029:4091 1109.55364:4039 1110.557:1224	273.2128:16 325.11536:23 325.13086:16 435.27869:16 490.35266:25 530.66522:28 639.3302:20 1029.63672:17 1046.71094:20 1048.52075:92 1048.55139:94 1049.55212:31 1050.49817:16 1050.52454:17 1052.24292:17 1052.52869:17 1108.46411:38 1108.5448:1392 1108.58813:189	(MS1) 432.34722; C27H46NO3 (aglycone-C2H2O2); CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1OC(C)=O (aglycone)	490.3527; C29H48NO5 (aglycone); CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1OC(C)=O (aglycone)			60.02405; C2H4O2; O=C(O)C			
Furostane base -2H + O-Hex, O-Hex-dHex-dHex-dHex_3569	0	0	8704	0	0	0	0	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_Pos-2241	AC_Root_Pos	8704	3.94	1177.601	5.1	[M-H2O+H]+	UNPD66979	The structure was used by considering unique masses.	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	1177.60095:8704 1178.6043:10703 1179.60766:3099	111.04532:48 129.05327:28 130.05769:17 147.05621:16 147.06331:27 147.08792:17 149.25525:24 164.06572:30 168.10641:41 181.11546:17 188.10997:31 191.06944:19 232.27977:16 239.09435:86 239.10306:48 240.08505:16 251.17145:22 251.18117:17 253.18629:60 253.20064:81 254.19646:54 255.21883:21 257.09805:85 258.09604:40 271.11862:17 271.20413:77 271.21466:75 272.21143:16 273.21185:20 275.11911:32 283.25003:23 293.12204:54 293.13983:18 309.11301:70 309.12579:17 329.17493:23 355.22784:20 367.12589:16 379.30548:17 383.11728:22 385.16284:17 397.31464:34 399.32684:16 400.2554:17 403.15884:32 407.28348:22 415.32309:256 416.31635:57 416.33582:98 416.35205:20 417.26807:18 417.30893:19 417.33975:20 422.16345:32 439.19659:16 440.18375:25 455.16397:37 457.34079:27 458.18475:21 491.9404:33 509.33746:36 524.33624:17 526.35657:18 559.36707:33 560.34985:16 562.39581:16 577.29443:16 577.31732:39 577.34668:55 577.37482:101 577.39764:98 577.66803:25 578.36194:32 578.38568:35 579.32837:18 579.37091:36 580.29272:17 601.2265:16 604.263:37 620.3985:20 621.41119:24 654.70984:19 677.20538:16 687.41486:17 688.36487:19 690.2829:16 708.4278:26 723.4118:68 723.44678:32 724.40717:36 724.45483:37 724.47809:55 725.43896:27 726.42749:19 739.44659:19 757.49506:20 765.47498:16 766.40369:16 777.64886:28 815.46588:17 849.43811:23 869.46222:20 869.50427:120 870.21051:16 870.48267:20 871.4588:18 871.48486:21 885.48944:34 885.53186:22 961.5354:24 997.54767:17 1015.56073:91 1015.58691:35 1016.54236:17 1016.58191:17 1017.56042:17 1031.53857:32 1032.53113:20 1034.52441:21 1062.00012:17 1142.60657:16 1176.14563:37 1177.44043:18 1177.51123:53 1177.60327:1342	415.32067; C27H43O3 (aglycone-H2O); CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C (aglycone)				162.04254; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.06512; C6H10O4; OC1COC(C)C(O)C1(O)	146.06512; C6H10O4; OC1COC(C)C(O)C1(O)	146.06512; C6H10O4; OC1COC(C)C(O)C1(O)
Solasodine base + 2H, 1Acetyl, O-Hex, O-Hex-Hex-Hex-C5H7O4(DDMP-C+O)_3574	0	0	0	0	0	0	0	0	0	0	0	0	0	2897	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-2572	LE_Ripe_Pos	2897	3.46	1268.5895	3.88	[M+H]+	Lycoperoside G/F - 2H	New structure was suggested, by considering unique mass, RT shift from Lycoperoside G/F	Annotated	3	Steroidal saponins-solasodine acetoxy	Steroidal saponins	58	C58H93NO29	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC=C(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	GECBEMRGTFVRIT-UHFFFAOYNA-N	NA	1268.58948:2897 1269.59283:5506 1270.59619:8476	163.07439:23 443.3125:24 443.32541:16 486.67279:16 487.45419:22 503.84103:17 546.34454:16 573.80164:16 649.31445:20 652.42072:31 717.19098:30 731.00317:18 893.66663:20 1046.5697:19 1088.53088:17 1103.03906:18 1138.27222:16 1208.54138:66 1208.61243:20 1209.43396:20 1209.55627:33 1209.61902:23 1209.66467:27 1210.54932:41 1210.62317:16 1211.58911:68 1267.59949:39 1268.42969:16 1268.58142:1240 1268.63342:273	(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_3578	0	0	0	0	0	0	0	0	0	0	0	454	0	3652	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-2578	LE_Ripe_Pos	3652	3.56	1270.609	3.59	[M+H]+	Lycoperoside G/F isomer	There is an isomer of lycoperoside G/F by considering RT shift	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	1270.60901:3652 1271.61236:3242	217.06281:16 295.09958:31 295.11481:47 296.12057:23 297.11392:17 325.10162:19 325.11887:18 326.09866:31 327.12302:17 382.29218:20 443.3103:99 443.32687:123 444.33426:17 445.32797:38 457.14185:17 458.14621:20 487.15292:27 487.17401:59 527.33716:22 605.32074:16 605.35065:40 605.37097:16 606.36902:65 607.34369:20 738.40436:17 753.8429:19 768.39874:18 1001.4726:16 1002.45923:27 1028.90271:17 1030.5708:25 1061.54688:18 1062.53931:16 1090.54736:67 1092.53833:29 1093.91797:20 1097.09521:17 1270.58728:132 1270.63452:399	hard to look at 432 (very small)							
Solasodine base + 2H, 1Acetyl, O-Hex, O-Hex-Hex-Hex-Pen_3577	0	0	0	0	0	0	0	0	0	0	0	663	0	123330	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-2577	LE_Ripe_Pos	123330	5.09	1270.6066	3.95	[M+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	1270.60657:123330 1271.60992:181962 1272.61328:55225	81.36186:22 592.28595:20 659.42236:17 833.59021:32 913.16882:16 1030.49414:24 1031.16406:20 1090.4928:21 1100.6167:34 1210.55859:24 1210.59436:65 1211.30627:17 1211.56836:45 1211.60242:35 1212.53174:16 1213.57141:16 1237.48401:16 1268.60291:16 1269.59509:16 1270.06812:19 1270.36816:16 1270.39624:16 1270.60181:1945	(MS1) 432.34722; C27H46NO3 (aglycone-C2H2O2); CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(CO)C[NH2+]1 (aglycone-C2H2O2)	(MS1) 490.3527; C29H48NO5 (aglycone); CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11[NH2+]CC(CO)CC1OC(C)=O (aglycone)						
Solasodine base + 2H, 1Acetyl, O-Hex-Hex, O-Hex-Hex-Hex-Pen_3582	0	0	0	0	0	0	0	0	0	0	0	0	0	1509	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-2687	LE_Ripe_Pos	1509	3.18	1432.6454	3.84	[M+H]+	Lycoperoside G/F + Hex	Literature metabolite was used.	Annotated	3	Steroidal saponins-solasodine acetoxy	Steroidal saponins	64	C64H105NO34	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)C2OC2OC(CO)C(O)C(O)C2O)CC1OC(C)=O	ZVGLUWJLKLOZOR-UHFFFAOYNA-N	NA	1432.64539:1509 1433.64874:1754 1434.6521:308	825.19489:62 1002.9566:29 1372.61475:20 1374.69727:33 1416.31909:22 1431.57922:18 1431.65771:19 1432.49597:23 1432.56458:16 1432.64197:440 1432.6947:191	(MS1) 432.34722; C27H46NO3 (aglycone-C2H2O2); CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(CO)C[NH2+]1 (aglycone-C2H2O2)							
Sinapoyl aldehyde_729	0	0	0	0	0	0	0	0	0	1426	479	0	0	0	0	0	1377	0	0	857	0	0	0	2005	0	1012	0	0	1323	0	577	Sinapoyl aldehyde	OS_Root_Pos	2005	3.3	209.08084	4.73	[M+H]+	Sinapoyl aldehyde	Standard confirmed	Validated	1	Sinapinic acid and derivatives	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		51.01879:27 57.03632:75 62.88212:21 78.05092:39 84.379:18 89.03793:48 90.04157:21 91.0052:28 91.03835:17 91.05072:111 91.05584:57 92.05424:109 93.06815:75 94.02818:34 98.03297:22 102.04599:74 103.05137:161 103.06712:25 106.03804:25 106.04179:46 107.04333:21 107.0518:41 117.03035:68 117.06722:43 118.03754:62 118.04581:35 119.04798:190 119.0568:24 120.05246:54 120.06409:21 121.02666:37 121.06431:221 122.23535:36 123.04378:21 124.05424:33 127.10378:40 130.04327:20 131.05072:110 132.05447:20 133.02155:29 134.03551:131 135.06595:28 138.02602:30 138.03505:27 139.05054:40 140.04326:31 145.02142:44 145.02966:190 145.03706:90 146.04111:30 147.04521:90 148.0428:47 148.05367:39 148.37712:20 149.05539:192 149.07278:30 150.02686:22 150.06401:45 151.03879:41 151.06071:27 153.03694:18 153.05405:133 154.17479:28 155.05901:23 158.03976:29 159.04941:57 159.10742:21 162.02376:20 162.03291:39 163.03593:20 163.07825:33 164.04094:79 164.09718:20 165.15274:33 166.05551:56 166.0639:127 167.06987:33 173.06227:28 174.0367:18 176.02585:40 176.04654:58 177.03447:19 177.05412:1056 178.05406:67 178.06377:103 179.02484:24 179.06026:20 180.07483:38 181.04956:45 181.07794:36 182.09657:23 191.06358:112 191.07382:428 191.94801:17 193.03268:18 193.0531:89 194.04562:24 194.05669:35 209.05956:59 209.07214:484 209.08025:1951	209.08025; C11H13O4; O=CC=CC=1C=C(OC)C(O)=C(OC)C=1	191.07382; C11H11O3; O=CC=CC=1C=C(OC)C=C(OC)C=1	177.05412; C10H9O3; O=CC=CC=1C=CC(O)=C(OC)C=1	149.05539; C9H9O2; OC=1C=CC(C=C)=CC=1(OC)				
Sinapoylagmatine_1847	0	0	0	0	0	0	0	0	0	0	0	0	6162	0	0	0	0	0	0	0	0	0	0	0	0	560	0	0	0	0	0	LE_LeafStem_Pos-1066	LE_LeafStem_Pos	6162	3.79	337.1884	3.27	[M+H]+	Sinapoylagmatine	Structure was suggested by considering unique masses.	Annotated	3	Sinapinic acid and derivatives	Sinapinic acid and derivatives	16	C16H24N4O4	COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCCCN=C(N)N	RMPWIMTWMOPCAR-UHFFFAOYSA-N	NA	337.18839:6162 338.19174:1392 339.1951:248	60.05781:20 91.04768:24 113.93604:29 114.10371:43 145.02899:38 147.03598:19 147.04469:33 160.01781:16 173.10674:19 175.0367:75 177.04961:16 177.05745:44 179.07253:16 198.96242:17 207.06944:72 208.06999:86 209.07486:16 320.17105:26 336.14706:22 337.19022:425	207.06518; C11H11O4; COC1=CC(\C=C\C=O)=CC(OC)=C1O	147.04469; C9H7O2; O=CCCC1=CC=C(O)C=C1	177.0579; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1		130.1208; C5H14N4; NCCCCNC(N)=N			
Sinapoyl + C6H9O5_2057	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1010	0	387	ZM_Root_Pos-976	ZM_Root_Pos	1010	3	369.1198	3.28	[M+H]+	UNPD16811	The structure was used by considering unique masses.	Annotated	3	Sinapinic acid and derivatives	Sinapinic acid and derivatives	17	C17H20O9	O=C(OC(C(=O)OC)CC(=O)OC)C=CC1=CC(OC)=C(O)C(OC)=C1	NKISQZKBGVJCKA-UHFFFAOYNA-N	UNPD=UNPD16811	369.11975:1010 370.1231:62	50.56054:21 121.03083:21 147.04025:17 175.03981:18 207.03448:25 207.06248:46 208.07187:27 264.02429:22 369.12466:78	207.06248; C11H11O4				162.06218; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Sinapoylhexoside_2134	0	0	0	0	0	0	0	428	0	0	0	0	2577	0	0	0	0	0	0	0	0	0	0	0	3455	0	0	2214	0	0	0	LE_LeafStem_Pos-1281	ST_LeafStem_Pos	3455	3.54	387.2008	3.54	[M+H]+	1-O-Sinapoylglucose	Annotation was performed in negative	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-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	387.20078:2577 388.20413:1119 389.20749:186	85.06744:44 91.05832:44 95.08325:43 109.09446:23 110.03185:20 111.07005:28 113.05869:16 119.08816:55 123.07971:53 124.08575:16 135.12122:16 147.11095:18 161.12762:16 165.1315:142 189.12706:46 207.11652:34 207.14052:327 208.14294:21 215.16379:17 219.72012:19 225.15788:60 253.11981:26 339.09912:16 369.19925:17 387.10117:24 387.19684:21 387.21347:50					180.05632; C6H12O6; OCC1OC(O)C(O)C(O)C1(O)	162.06036; C6H10O5; OCC1OCC(O)C(O)C1(O)		
S4:16(P3:14/F1:2)_3107	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1274	0	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-1258	NT_LeafStem_Pos	1274	3.11	640.3207	8.04	[M+NH4]+	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	640.32068:1274 641.32403:246	109.03019:21 139.03856:34 145.05865:31 169.04433:109 229.15294:28 289.0722:27 332.13895:16 443.22592:53 444.22955:63 640.29919:17					197.0899; C6H15NO6			
S4:17(P3:15/F1:2)_3138	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2923	0	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-1264	NT_LeafStem_Pos	2923	3.47	654.3362	8.56	[M+NH4]+	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	654.33618:2923 655.33953:804 656.34289:95	71.08891:19 99.07793:23 109.02768:16 139.04189:37 169.05:17 239.08531:25 355.17804:16 359.09521:29 359.14938:20 359.1615:16 457.23199:158 457.25378:171 458.26575:36 458.27869:17 556.85742:19 618.03491:16 654.29626:34 654.32605:16 654.35181:20					197.0899; C6H15NO6			
S4:18(P3:16/F1:2)_3156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4012	0	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-1270	NT_LeafStem_Pos	4012	3.6	668.3471	9.02	[M+NH4]+	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	668.34711:4012 669.35046:1038 670.35382:281	108.92716:19 109.0285:74 109.05315:17 110.03862:25 127.04226:41 142.17381:21 145.04123:16 145.05286:21 169.0437:18 169.06114:18 173.17462:17 211.09357:25 253.10854:18 268.12494:21 268.13425:17 269.10986:19 269.12381:20 383.20245:20 471.25854:259 472.25818:74 472.27893:22 473.25473:66 668.34882:74 668.38458:37					197.0899; C6H15NO6			
S4:19(P3:17/F1:2)_3168	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2805	0	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-1281	NT_LeafStem_Pos	2805	3.45	682.3721	9.49	[M+NH4]+	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	682.37207:2805 683.37542:1027 684.37878:184	99.07793:37 99.08238:34 109.03183:20 127.03806:17 169.04704:16 169.05922:22 211.1006:17 243.16014:20 253.10487:23 267.1138:18 285.11621:21 285.1532:17 343.67551:19 369.18454:17 388.19183:20 485.22723:17 485.27594:279 485.39871:19 486.28128:18 487.2803:16 647.29321:19 682.31366:17 682.36218:69 682.38135:47					197.0899; C6H15NO6			
S4:20(P3:18/F1:2)_3186	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	646	0	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-1292	NT_LeafStem_Pos	646	2.81	696.3799	9.97	[M+NH4]+	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	696.37994:1467 697.38329:436 698.38665:49	99.07817:31 109.02412:34 109.03881:29 145.04623:16 151.10867:18 268.13074:20 285.13242:20 293.0155:18 463.14075:24 499.31866:18 603.59241:27 615.32587:22 696.39136:64 696.46643:19					197.0899; C6H15NO6			
UNPD203664 (not validated)_3283	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	14913	0	0	0	0	0	0	0	0	0	OP_Root_Pos-2210	OP_Root_Pos	14913	4.17	759.2714	3.84	[M+H]+	UNPD203664	Second hit was used by considering unique masses.	Annotated	3	Saccharolipids	Saccharolipids	34	C34H46O19	O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(=CC)C2CC(=O)OCC4OC(OC3=C(OC)C=C(C=CCO)C=C3(OC))C(O)C(O)C4(O)	UUUCHDSMSNBEBE-UHFFFAOYNA-N	UNPD=UNPD203664;UNPD214187	759.27142:14913 760.27477:7846 761.27813:2214	107.04907:56 107.05482:16 108.65071:20 109.02893:60 119.07981:32 127.03649:22 135.03993:35 139.0408:52 145.03835:20 149.03036:19 149.06808:20 151.03558:16 159.04544:17 161.9949:26 165.05267:98 165.05884:110 166.05421:89 166.06325:62 166.21068:17 167.06924:32 167.08243:16 168.07182:53 177.05357:65 177.06186:122 177.31184:17 178.05573:18 179.0762:17 181.09387:18 186.75557:23 195.06619:20 195.07593:28 199.08029:16 209.06215:17 209.08356:988 210.08647:117 210.10208:17 211.08197:16 227.08542:343 227.09941:35 229.09996:44 250.10883:26 295.10968:20 301.1012:17 303.09668:22 322.09714:24 340.11105:17 354.13486:18 371.02148:20 371.11227:16 371.13855:42 371.15195:16 389.1355:16 458.74127:17 493.65808:16 495.16391:27 515.15967:20 527.18866:16 533.17236:33 534.1604:17 565.19659:32 566.17957:17 571.19495:18 579.17542:17 579.22479:32 580.19043:19 580.2215:18 580.24457:17 581.2309:20 597.20435:16 597.23645:63 598.21741:35 660.20001:16 679.18329:17 709.19891:18 741.25873:33 759.21069:16	227.0854; C11H15O5; O=CCC1C(=COC(O)C1(C=C))C(=O)OC	209.08356; C11H13O4; OC1=C(OC)C=C(C=CCO)C=C1(OC)	177.06186; C10H9O3; OC1=C(OC)C=C(C=C)C=C1(OC)	165.0588; C9H9O3; O=CCC1C=COC(O)C1(C=C)				
Kynurenic acid (not validated)_553	0	0	0	0	0	0	0	402	0	0	0	0	436	0	619	0	0	0	0	0	0	0	2104	0	0	0	0	8393	0	0	523	ZM_Leaf_Pos-320	ZM_Leaf_Pos	8393	3.92	190.0512	3.11	[M+H]+	Kynurenic acid	MS/MS confirmed	Annotated	2	Quinoline and derivatives	Quinic acid and derivatives	10	C10H7NO3	O=C(O)C1=CC(=O)C2=CC=CC=C2(N1)	HCZHHEIFKROPDY-UHFFFAOYSA-N	HMDB=HMDB0000715,KNApSAcK=C00026453;C00026494,ChEBI=CHEBI:18344;CHEBI:58454,SMPDB=PW_C000566,YMDB=YMDB01725,T3DB=T3D4160,FooDB=FDB022200,BMDB=BMDB00715,Urine=HMDB0000715,Feces=HMDB0000715,CSF=HMDB0000715,Serum=HMDB0000715,PubChem=25201402;3845,UNPD=UNPD34289	190.05119:8393 191.05454:1755 192.0579:181	79.05964:27 89.03405:25 102.03735:21 105.07439:30 109.0647:16 116.04773:81 126.03714:18 131.0865:25 135.07614:20 144.01929:20 144.04497:554 145.03835:18 145.05005:41 145.05986:16 146.056:33 146.07791:20 147.11913:25 162.05331:16 172.03654:98 172.04617:19 173.03925:16 175.11447:34 190.04631:218 190.05603:89	144.04497; C9H6NO; O=C1C=CNC2=CC=CC=C12				46.01106; CH2O2; O=CO	27.99157; CO; C=O		
Caffeoyl quinic acid_1968	0	0	0	0	5679	551	0	0	0	0	0	12278	17022	5377	0	0	0	0	0	5977	909	52681	0	0	43624	0	7122	2208	0	0	2149	OP_Root_Pos-1048	OP_Root_Pos	52681	4.72	355.1028	3.13	[M+H]+	Chlorogenic acid	MS/MS confirmed	Annotated	2	Quinic acid 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	355.10278:52681 356.10613:10905 357.10949:2170	77.03868:17 79.05595:19 83.05336:21 89.04102:17 90.00122:27 106.93224:16 107.04897:23 107.05634:18 117.02599:43 117.03438:195 120.14173:19 121.03143:17 123.14094:27 134.03339:18 135.04576:401 136.0468:50 138.59328:16 143.27165:16 145.02873:801 146.03302:62 162.04256:17 163.03941:8097 164.04227:770 164.43742:16 165.04305:62 165.05049:37 167.06125:16 177.38802:16 181.04669:20 182.04584:17 193.05432:39 204.97136:20 227.06453:17 337.10147:18 355.10196:312	163.03941; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1							
Dicaffeoyl quinic acid_2733	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8279	0	0	934	0	0	0	0	0	0	OP_Root_Pos-1743	OP_Root_Pos	8279	3.92	517.1343	4.6	[M+H]+	Dicaffeoylquinic acid	MS/MS confirmed	Annotated	2	Quinic acid 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	517.13428:8279 518.13763:3048 519.14099:640	89.03529:20 118.03338:33 134.57117:23 135.03902:80 145.02481:27 145.03316:79 146.26534:16 163.01932:20 163.03926:1918 164.04533:334 165.04401:17 165.05717:16 194.05992:16 194.35074:16 247.04376:17 247.99365:16 252.06723:25 319.06491:20 319.08994:41 320.07812:20 337.09122:20 351.8999:29 407.09055:16 480.09509:16 499.07819:44 499.10056:83 499.12201:318 500.10452:34 500.13339:40 501.10532:16 501.1409:58 517.11664:16	163.03926; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1				18.0123; H2O; O			
Pterocarpan base + 1O, 1MeO_1223	0	0	0	0	0	0	44205	0	0	0	28793	0	0	0	0	0	0	3765	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-934	GG_Root_Pos	44205	4.65	271.0972	5.92	[M+H]+	Medicarpin	Top hit was used by considering unique masses.	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	271.0972:28793 272.10055:6464 273.10391:881	57.22966:17 60.37859:17 65.03474:26 67.05349:20 87.25912:17 92.38239:21 93.03263:21 94.03373:20 107.04227:44 107.05101:101 121.0061:21 121.02644:750 121.07144:30 122.03395:89 122.47135:17 123.04136:101 123.05103:18 134.03395:40 135.03874:23 135.13603:17 147.0432:20 147.05066:21 149.06625:20 151.04015:27 162.02977:73 164.03069:21 166.07597:19 169.0563:23 177.05254:128 177.05972:65 178.05652:24 203.06456:23 211.06613:30 225.08794:18 229.05486:23 229.07828:150 229.08844:419 230.08714:80 230.11299:20 253.07678:17 253.08963:21 254.04755:17 270.63147:18 271.09702:1364	229.08844; C14H13O3; OC1=CC=C(C=C1)C3OC=2C=C(O)C=CC=2C3	121.02644; C7H5O2; OC=1C=CC=C(OC)C=1			42.00858; C2H2O; OCC	108.05184; C7H8O; O(C=1C=CC=CC=1)C		
Dihydrostilbene base + 3O, 2Prenyl_2051	0	0	0	0	0	0	0	0	0	12151	694	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-2097	GU_LeafStem_Pos	12151	4.08	367.2278	9.01	[M+H]+	UNPD162182	The structure was used by considering unique masses.	Annotated	3	Prenylated stilbenes	Prenylated stilbenes	24	C24H30O3	OC=1C=CC(=CC=1CC=C(C)C)CCC2=CC(O)=C(C(O)=C2)CC=C(C)C	UMBTUNCDJTWDLW-UHFFFAOYSA-N	UNPD=UNPD162182	367.22775:12151 368.2311:4927 369.23446:803	70.07447:20 91.05968:17 105.06926:17 107.05009:62 108.00346:18 115.05534:20 121.06261:17 121.06849:26 132.05331:24 133.06296:21 133.07481:29 137.04366:22 137.06418:29 145.05275:49 145.06691:18 147.04356:20 149.0629:19 151.07811:21 159.04796:17 162.09683:18 165.06921:32 173.10033:27 175.0742:24 175.1088:141 175.11584:200 176.10185:20 176.11656:37 177.10316:18 187.12852:17 191.10153:30 191.11026:19 197.05954:20 201.08704:21 202.08643:17 203.10352:23 204.11414:32 209.09955:18 227.09911:18 233.10075:21 243.10072:103 243.17596:19 243.94209:20 244.1843:21 253.09409:62 255.10249:171 256.09106:24 256.10913:29 257.08417:20 259.09164:35 259.10339:61 260.80463:25 269.10504:22 271.09357:64 271.11478:46 272.08569:24 283.1713:17 291.13998:23 295.09857:19 297.13504:25 299.13681:17 299.15839:19 299.1687:24 301.11526:17 304.74692:18 311.16507:553 312.15939:26 312.17572:51 313.10651:56 313.11935:60 313.16791:65 327.15247:37 328.17545:17 351.15869:49 352.16135:38 367.21671:140 367.23471:850	175.11584; C12H15O; OC=1C=CC(=CC=1CC=C(C)C)C				56.06964; C4H8; C=C(C)C	56.06964; C4H8; C=C(C)C		
Dihydrostilbene base + 4O, 2Prenyl_2118	0	0	0	0	0	49862	2812	0	0	40815	1973	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-2259	GU_LeafStem_Pos	40815	4.61	383.2219	7.84	[M+H]+	Gancaonin R	Two 56 Da losses were found	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	383.22192:40815 384.22527:23275 385.22863:5172	62.22761:19 69.05843:25 69.0672:160 69.07392:79 75.06743:18 97.06659:22 105.07082:25 119.05106:21 121.06223:18 123.02735:23 123.04399:683 123.07489:22 124.04428:61 131.03839:21 131.05016:25 134.05701:18 135.04469:84 137.02859:25 137.06035:649 138.05724:43 139.03683:17 139.06522:21 147.0513:17 148.06055:23 149.05756:41 150.05843:18 152.07623:18 152.08333:34 153.07457:17 160.18333:20 161.05627:93 161.06488:24 162.06114:19 162.52649:20 163.07785:51 166.09277:20 173.0961:18 177.08778:20 180.08664:40 187.11327:24 188.08344:25 189.09044:39 190.08862:18 191.10648:64 191.11746:35 192.12384:30 193.19493:30 194.13019:21 196.08151:20 198.09824:22 201.06126:17 201.09023:20 202.08611:18 202.09293:21 203.10559:110 204.10387:40 205.1017:51 205.1176:36 206.13977:18 207.07457:20 210.06798:23 211.07448:22 211.08418:21 213.10095:22 214.09369:17 217.12523:25 218.08766:18 223.07866:45 225.08508:17 225.10571:27 225.9454:24 228.08287:18 234.06444:27 235.69089:20 238.06133:29 239.06476:23 243.0946:41 243.10298:43 245.08734:18 247.00923:44 247.16432:35 247.17487:62 253.10283:52 253.11992:27 254.0912:23 255.1048:42 255.11368:26 256.0752:31 257.08566:170 258.08762:89 259.04657:24 259.08331:23 259.09805:273 260.09854:20 261.08212:21 261.99207:48 269.07867:19 270.13324:20 271.09583:579 271.10623:215 272.09558:235 272.11569:18 273.10242:59 273.71512:30 277.19162:17 279.13663:36 281.14731:22 303.599:23 310.15179:17 313.13739:24 314.14764:27 314.16116:32 315.15656:258 316.16397:18 317.17902:17 325.16211:21 326.92847:21 327.09842:19 327.11307:51 327.16071:1868 328.11307:17 328.16278:474 329.07062:20 329.1619:39 330.15881:19 364.19165:26 381.05823:17 382.21991:81 383.1059:22 383.13928:18 383.18518:18 383.2233:2791	271.0983; C16H15O4; OC=1C=CC(=CC=1(O))CCC=2C(=C(O)C=C(O)C=2C)C	137.06071; C8H9O2; OC=1C=CC(=CC=1(O))CC	123.04488; C7H7O2; OC=1C=CC(=CC=1(O))C		56.06119; C4H8; C=C(C)C	56.06119; C4H8; C=C(C)C		
Dihydrostilbene base + 4O, 2Prenyl_2117	0	0	0	0	0	0	2193	0	0	176160	5962	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1959	GU_LeafStem_Pos	176160	5.25	383.2216	8.65	[M+H]+	Gancaonin R	Two 56 Da losses were found	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	383.22162:5962 384.22497:1654 385.22833:207	66.32741:20 135.0463:27 137.05305:38 149.05849:74 163.08865:20 173.09804:42 189.08429:19 191.10272:114 205.11827:25 254.08371:17 259.10199:20 269.08783:21 271.08731:24 271.1041:74 271.39014:25 315.16229:19 316.15671:29 322.06894:22 326.15076:23 327.15363:108 382.20978:29 383.22662:430					56.06119; C4H8; C=C(C)C			
Isoflavanone base + 2O, 1MeO, 2Prenyl_2298	0	0	0	0	0	0	23157	0	0	650	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2297	GG_Root_Pos	23157	4.36	423.2168	9.29	[M+H]+	1-Methoxyficifolinol;3,9-Dihydroxy-1-methoxy-2,8-diprenylpterocarpan	Second hit was used by considering unique masses.	Annotated	3	Prenylated pterocarpans	Prenylated pterocarpans	26	C26H30O5	OC1=CC=2OC3C4=C(OCC3(C=2(C=C1CC=C(C)C)))C=C(O)C(=C4(OC))CC=C(C)C	WIEKYGJSRGBBTQ-UHFFFAOYNA-N	KNApSAcK=C00010018,ChEBI=CHEBI:69096,LipidMAPS=LMPK12070096,UNPD=UNPD74400	423.21683:23157 424.22018:8648 425.22354:1756	53.30061:20 70.07206:20 120.06017:18 129.06447:17 133.06342:20 137.05899:18 145.10185:18 146.04399:31 149.02203:200 149.02756:96 149.05832:17 150.05719:22 151.07042:58 151.0771:67 152.07376:24 153.09253:39 162.0647:21 163.06395:18 163.08374:26 164.03082:18 165.08929:38 165.15302:22 166.09279:17 169.06996:21 171.07791:47 174.02711:45 175.03204:21 175.0741:23 176.05055:37 177.05057:42 177.06491:20 177.07307:25 187.07617:36 187.08119:17 189.04927:44 189.05649:86 189.0849:22 189.09329:28 189.11552:23 190.05492:18 191.06058:26 191.07481:130 192.18176:20 193.11891:19 198.05893:18 201.06432:17 203.05997:17 203.07172:20 203.10637:20 205.08661:188 206.07724:20 211.0808:23 213.08609:20 217.09862:22 219.10674:44 223.07565:17 228.07895:20 228.68237:19 231.10562:47 233.10521:20 233.13298:20 237.05675:21 237.09756:17 237.21982:18 239.06496:21 242.09131:26 245.12366:28 253.07809:21 254.10175:43 257.0585:17 257.06824:25 257.07797:17 257.09949:20 262.056:38 265.08627:20 268.07965:17 269.06461:18 269.07803:74 269.08704:43 279.0636:24 279.07297:24 280.0722:39 281.08316:135 282.08853:19 283.09708:42 283.5166:17 287.16666:21 290.12692:24 293.0813:23 293.11685:19 293.12692:21 299.09219:25 307.12875:20 311.08163:109 311.09695:235 312.08646:17 312.09747:17 313.07776:19 313.13593:19 319.09439:18 325.14127:183 325.16858:18 326.14444:20 326.15576:17 336.11993:23 337.12222:20 337.14194:67 338.14264:59 367.15137:328 368.17117:17 369.16544:30 382.20261:18 394.22195:20 406.16049:19 421.19489:24 423.17065:44 423.18564:37 423.21857:1168	311.09695; C18H15O5; OC1=CC=2OC3C4=C(OCC3(C=2(C=C1C)))C=C(O)C(=C4(OC))C				56.06119; C4H8; C=C(C)C	56.06119; C4H8; C=C(C)C		
Licodione base + 2Prenyl_2220	0	0	0	0	0	0	72154	0	0	0	20024	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2222	GG_Root_Pos	72154	4.86	409.2001	9.16	[M+H]+	Glyinflanin A	Third hit was used by considering unique masses and taxonomy	Annotated	3	Diprenylated licodiones	Prenylated 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	409.2001:72154 410.20345:31381 411.20681:5387	65.0406:25 68.99409:21 91.12435:39 93.03543:73 105.03818:52 107.04501:20 118.95826:22 121.0155:20 121.02892:25 121.03587:26 122.02396:22 123.04358:48 123.04998:28 125.06234:20 133.02951:874 134.02806:19 135.04607:24 136.53638:21 137.02463:22 140.94733:23 143.15675:21 147.03914:39 147.04759:20 148.05067:41 149.02216:699 149.06546:25 150.01602:47 150.0235:70 150.03123:108 151.0439:41 155.30556:23 161.91562:20 162.06288:20 162.79514:25 163.03958:32 164.12318:23 165.80536:30 175.02023:23 175.03671:220 176.04158:18 180.18788:17 187.07607:99 189.06357:72 189.0907:5008 189.86493:18 190.07675:36 190.09473:533 191.09218:60 203.06662:22 204.18257:32 204.92462:28 205.01552:25 205.08556:4972 205.12238:39 206.06558:17 206.09167:720 206.13382:18 207.08653:88 207.85901:18 208.09633:38 209.08449:17 211.383:18 231.06947:24 231.0999:460 232.09541:17 232.10631:38 232.11406:33 233.11302:20 248.9507:24 251.36996:24 261.63791:18 279.07556:17 287.17209:38 296.06876:26 297.07394:20 297.08472:36 309.07922:20 311.13266:17 321.28754:23 322.85245:17 335.12228:17 339.08713:18 341.12796:17 341.14267:17 348.30072:20 352.08627:33 353.10233:23 353.13565:389 353.15115:102 354.14224:63 354.15598:77 354.17172:18 355.15048:20 377.44769:23 409.14938:24 409.20035:3146 409.23016:18	205.08556; C12H13O3; O=CC=1C=C(C(O)=CC=1(O))CC=C(C)C	189.0907; C12H13O2; OC(=C)C=1C=CC(O)=C(C=1)CC=CC	133.02951; C8H5O2; OC=1C=CC(C=C)=CC=1(O)		56.06119; C4H8; C=C(C)C	164.08372; C10H12O2; CC=C(O)C1=CC(C)=C(O)C=C1		
Licodione base + 2Prenyl_2224	0	0	0	0	0	0	0	0	0	0	5454	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-2088	GU_Root_Pos	5454	3.74	409.2021	9.52	[M+H]+	Glyinflanin A-isomer B	Confirmed by negative	Annotated	3	Prenylated licodione	Prenylated 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	409.20212:5454 410.20547:1648 411.20883:381	133.02711:18 133.03415:22 133.10257:27 134.03618:43 137.02168:17 147.04321:32 147.05081:20 149.02165:79 150.02956:62 165.04901:22 188.98233:23 189.08005:24 189.09343:61 190.09598:23 203.10863:17 205.08475:692 206.09607:18 353.12952:20 355.13474:18 409.18469:43 409.20792:88	205.0848; C12H13O3; O=CC=1C=C(C(O)=CC=1(O))CC=C(C)C				56.06119; C4H8; C=C(C)C			
Licodione base + 2Prenyl_2222	0	0	0	0	0	0	45271	0	0	677	13415	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2224	GG_Root_Pos	45271	4.66	409.2008	10.36	[M+H]+	Glyinflanin A-isomer A	The structure was used by considering unique masses and taxonomy	Annotated	3	Diprenylated licodiones	Prenylated 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	409.20084:45271 410.20419:19936 411.20755:3445	72.04008:20 77.03735:40 105.03645:29 107.01252:21 111.01785:25 113.48559:30 121.01689:27 121.0247:21 121.03143:52 128.93619:17 131.08299:20 133.02863:696 134.01529:27 134.0302:20 135.03252:25 139.25246:22 147.04109:17 147.04857:20 147.07843:17 147.08562:20 149.02264:904 149.05725:18 150.0175:26 150.02873:41 151.04056:17 155.31795:17 157.06464:40 171.07381:17 172.07903:21 172.90117:17 175.0293:38 175.04041:121 176.04459:17 187.06958:19 189.09004:3283 190.0354:20 190.09491:323 191.10741:17 204.1105:17 205.0648:60 205.08696:2760 205.12318:17 206.08929:780 206.35287:24 207.09094:106 207.37997:20 212.28871:19 231.09346:50 231.11389:19 232.11043:19 233.11018:18 247.10049:27 251.20024:41 253.27357:18 290.18805:18 329.36041:18 330.47241:37 341.14355:39 342.14197:21 353.12067:39 353.14832:121 354.14023:25 355.62927:18 409.15179:21 409.19983:2810	205.08556; C12H13O3; O=CC=1C=C(C(O)=CC=1(O))CC=C(C)C	189.0907; C12H13O2; OC(=C)C=1C=CC(O)=C(C=1)CC=CC	133.02951; C8H5O2; OC=1C=CC(C=C)=CC=1(O)		56.06119; C4H8; C=C(C)C	164.08372; C10H12O2; CC=C(O)C1=CC(C)=C(O)C=C1		
Isoflavone base + 2O, 1MeO, 1Prenyl_1942	0	0	0	0	0	0	9695	0	0	0	5323	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1861	GG_Root_Pos	9695	3.99	353.1386	8.02	[M+H]+	Gancaonin A	Structure was suggested by considering unique masses	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	353.13858:9695 354.14193:3855 355.14529:1312	69.00063:33 81.03513:20 105.03165:20 107.01009:37 107.04772:21 117.07069:17 129.0739:27 131.04994:23 135.04666:28 137.02132:24 145.06108:36 149.02127:22 151.03625:23 152.06602:20 161.0215:23 161.05746:17 163.00578:17 165.0105:17 165.0202:62 170.08205:18 177.08809:24 180.06151:17 182.07555:29 187.07457:35 205.08482:43 210.05914:39 211.07388:18 214.06326:18 238.06311:17 241.0787:22 243.07111:27 255.07413:17 256.06818:23 265.03918:19 269.07892:17 269.09067:40 270.08844:30 285.07904:20 297.01785:22 297.07321:471 298.08212:173 299.0528:17 299.07764:30 299.08746:29 314.08548:17 321.08295:17 323.09198:23 334.31732:20 351.25119:19 353.13641:1240	297.0732; C17H14O5				56.06119; C4H8; C=C(C)C			
Isoflavone base + 4C, 1Prenyl_1973	0	0	0	0	0	7744	0	0	0	7203	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-1987	GG_LeafStem_Pos	7744	3.89	355.1183	7.57	[M+H]+	Licoisoflavone A	Structure was suggested by considering unique masses	Annotated	3	Prenylated isoflavanones-Isoflavanone+4O	Prenylated isoflavanones	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	355.11826:7203 356.12161:2229 357.12497:617	79.01525:35 111.00914:17 134.57973:23 153.01805:45 153.02367:17 154.02281:23 159.04544:23 161.01543:25 165.01277:21 165.05547:18 179.03616:31 179.04588:18 181.05038:18 188.0428:27 191.10382:18 195.0854:40 197.0596:23 212.08316:30 229.08397:20 229.12903:24 230.04512:22 257.0434:87 257.08984:29 258.04306:19 258.052:20 271.05225:23 279.12018:18 299.02484:18 299.05182:393 299.0654:131 299.08444:23 300.05386:63 300.07175:20 301.06192:20 301.11209:22 327.11407:29 339.16013:18 353.14157:22 354.10315:18 355.11642:919					56.06119; C4H8; C=C(C)C			
Isoflavanone base + 3O, 1Prenyl_1873	0	0	0	0	0	0	22648	0	0	0	7980	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1764	GG_Root_Pos	22648	4.36	341.1382	7.51	[M+H]+	5-Deoxykievitone	Top hit was used by considering unique masses and taxonomy	Annotated	3	Prenylated isoflavanones-isoflavanone+3O	Prenylated isoflavanones	20	C20H20O5	O=C1C=3C=CC(O)=C(C=3(OCC1C=2C=CC(O)=CC=2(O)))CC=C(C)C	JIJYZALGIIQXKE-UHFFFAOYNA-N	HMDB=HMDB0034214,KNApSAcK=C00002523,ChEBI=CHEBI:63,FooDB=FDB012517,LipidMAPS=LMPK12050458,UNPD=UNPD123960;UNPD5425	341.13821:22648 342.14156:8368 343.14492:1379	65.03509:47 84.37495:18 93.02437:18 107.01571:21 107.04514:20 121.02794:751 121.13411:27 122.03404:45 123.04071:54 124.03982:18 136.04898:22 137.0197:21 143.49541:18 146.43585:23 149.0219:376 149.05475:33 149.0985:18 153.06308:24 163.02856:37 163.03796:93 164.04448:43 196.09366:18 205.05292:19 205.08513:2441 206.0887:311 206.97406:17 207.08858:17 207.58821:24 215.50899:27 284.06488:18 285.05106:23 285.06818:146 285.08389:86 286.08167:39 317.34787:20 326.86499:39 341.1329:360 341.14572:239	285.07574; C16H13O5; OC1=CC(O)=C(C=C1)C1COC2=C(C=CC3=C2C[OH+]3)C1=O	205.08513; C12H13O3; O=CC=1C=CC(O)=C(C=1(O))CC=C(C)C			56.06119; C4H8; C=C(C)C	136.04777; C8H8O2; OC=1C=CC(=CC=1(O))CC		
Isoflavanone base + 3O, 2Prenyl_2221	0	0	0	0	0	32147	0	0	0	2470	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-2184	GG_LeafStem_Pos	32147	4.51	409.2005	9.45	[M+H]+	Bolusanthol C	Second hit was used by considering unique masses.	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	409.2005:32147 410.20385:15408 411.20721:2819	55.01502:17 69.03719:20 69.71458:20 99.00361:20 107.05036:39 123.00027:24 123.00722:133 133.06721:36 137.01857:44 137.02745:17 140.75311:25 143.08363:24 158.10338:25 161.09148:17 161.41632:21 162.08795:19 163.03789:37 164.9937:20 165.01773:2552 165.03485:45 165.05336:41 166.01506:93 166.02213:95 167.01463:19 167.02477:31 167.03584:147 169.08521:22 179.01743:17 187.11229:17 189.12659:237 191.01601:22 192.03148:17 192.63623:17 193.0246:21 193.03955:21 193.05093:148 193.0625:19 194.0502:25 194.0571:29 195.08011:47 196.08296:24 196.42033:19 198.06732:22 201.05737:25 209.04141:18 211.11363:17 213.08943:95 214.08134:25 214.08844:46 215.10426:36 219.06238:122 219.07231:46 220.07613:19 221.07187:76 221.08153:56 221.09106:45 222.08409:19 223.03619:20 235.07465:25 237.08717:20 247.09799:20 248.03177:33 269.61365:25 279.04782:28 279.06186:26 279.0752:38 279.13788:17 285.07904:18 311.12518:28 313.13275:17 325.15891:25 342.14578:22 353.1391:1627 354.07712:24 354.11636:124 354.14304:278 355.11206:21 355.1358:51 355.15164:21 407.25998:18 408.97879:19 409.14832:17 409.19861:2424	165.01773; C8H5O4; O=CC1=C(O)C=C(O)C=C1(OC)				56.06119; C4H8; C=C(C)C	188.1201; C13H16O; CC(C)=CCC1=CC(C=C)=CC=C1O		
Flavone base + 2O, 1Prenyl_1725	0	0	0	0	0	0	3306	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_Pos-1597	GG_Root_Pos	3306	3.52	323.1298	6.91	[M+H]+	Neobavaisoflavone	Structure was suggested by considering unique masses	Annotated	3	Prenylated flavones-Flavone+2O+1Prenyl	Prenylated flavones	20	C20H18O4	O=C1C(=COC=2C=C(O)C=CC1=2)C=3C=CC(O)=C(C=3)CC=C(C)C	OBGPEBYHGIUFBN-UHFFFAOYSA-N	KNApSAcK=C00009432,ChEBI=CHEBI:66614,LipidMAPS=LMPK12050027,UNPD=UNPD189827	323.12982:3306 324.13317:1325 325.13653:447	130.06572:26 153.0764:18 157.06734:20 170.50513:24 185.05446:19 185.07152:17 187.03355:21 187.04733:20 199.07877:17 224.05161:19 239.07083:19 240.08444:21 266.04843:52 267.06674:421 268.07343:80 268.08444:32 269.0795:18 269.0936:30 292.07645:24 323.1174:52 323.12717:177 323.14932:17					56.06119; C4H8; C=C(C)C			
Flavone base + 2O, 1Prenyl_1724	0	0	0	0	0	0	12784	0	0	0	3567	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1463	GG_Root_Pos	12784	4.11	323.1294	7.24	[M+H]+	Neobavaisoflavone	Structure was suggested by considering unique masses	Annotated	3	Prenylated flavones-Flavone+2O+1Prenyl	Prenylated flavones	20	C20H18O4	O=C1C(=COC=2C=C(O)C=CC1=2)C=3C=CC(O)=C(C=3)CC=C(C)C	OBGPEBYHGIUFBN-UHFFFAOYSA-N	KNApSAcK=C00009432,ChEBI=CHEBI:66614,LipidMAPS=LMPK12050027,UNPD=UNPD189827	323.12943:3567 324.13278:1517 325.13614:2252	79.7094:20 149.01714:20 149.02484:84 150.02556:20 166.07576:17 169.0623:24 187.07022:24 197.05695:47 198.83498:17 203.0282:22 211.07924:22 213.02815:22 221.06403:21 239.06009:19 265.04233:25 267.04675:17 267.06381:160 268.06158:130 269.08707:17 280.07629:22 281.30005:17 282.97485:18 299.09241:33 323.11725:127 323.13077:296					56.06119; C4H8; C=C(C)C			
Flavone base + 4O, 1Prenyl_1971	0	0	0	0	0	2250	12891	0	0	0	3384	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1876	GG_Root_Pos	12891	4.11	355.1169	6.29	[M+H]+	Licoisoflavone A	Structure was suggested by considering unique masses	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	355.11694:12891 356.12029:3340 357.12365:735	147.04189:18 152.05571:17 153.0164:244 153.03125:35 154.02786:45 201.0576:18 221.09622:23 226.45302:17 243.06517:21 287.05948:18 296.06277:20 297.04926:17 299.02396:21 299.05667:714 300.05591:48 300.06821:71 301.05841:20 354.17038:18 354.88815:19 354.98819:22 355.11713:854	153.0164;				56.06119; C4H8; C=C(C)C			
Flavanone base + 2O, 1Prenyl_1748	0	0	0	0	0	884	3156	0	0	0	1982	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1612	GG_Root_Pos	3156	3.5	325.1431	7.58	[M+H]+	(S)-5,7-Dihydroxy-6-prenylflavanone	Structure was suggested by considering unique masses	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	325.14313:3156 326.14648:1133 327.14984:605	93.0724:19 136.98122:20 137.02437:20 137.87872:17 165.07864:17 183.98289:30 185.04887:23 187.04727:19 227.0799:25 232.08617:20 236.11499:26 251.07878:23 255.06665:26 255.0786:20 257.08151:22 269.07843:34 269.09186:33 270.07297:20 325.13376:113 325.17026:18					56.06119; C4H8; C=C(C)C			
Flavone base + 3O, 1MeO, 1Prenyl_2059	0	0	0	0	0	0	5799	0	0	0	1916	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1994	GG_Root_Pos	5799	3.76	369.1335	7.01	[M+H]+	Glycycoumarin	Structure was suggested by considering unique masses	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	369.13354:5799 370.13689:2334 371.14025:2327	93.03254:20 129.07269:21 147.04654:18 165.01936:68 169.06607:37 170.06778:26 178.02933:19 179.1458:18 201.12764:25 205.07951:22 205.09242:26 219.06572:21 224.05687:27 226.07408:27 242.05046:17 261.08801:18 281.03061:18 283.06436:28 285.07056:27 288.30371:25 298.07355:25 313.06604:157 313.09103:22 314.06622:19 314.07693:80 315.07239:18 315.08841:21 348.06656:21 354.11771:18 369.11859:150 369.13419:540 369.21887:17					56.06119; C4H8; C=C(C)C			
Flavone base + 4O, 2Prenyl_2295	0	0	0	0	0	0	3748	0	0	0	2009	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-2166	GG_Root_Pos	3748	3.57	423.1813	8.06	[M+H]+	Isoangustone A	Structure was suggested by considering unique masses	Annotated	3	Prenylated flavones	Prenylated flavones	25	C25H26O6	O=C1C(=COC=2C=C(O)C(=C(O)C1=2)CC=C(C)C)C3=CC(O)=C(O)C(=C3)CC=C(C)C	QNLGNISMYMFVHP-UHFFFAOYSA-N	HMDB=HMDB0038905,KNApSAcK=C00009922,FooDB=FDB018369,LipidMAPS=LMPK12050243,UNPD=UNPD95938	423.1813:2009 424.18465:893 425.18801:135	147.04478:20 148.04887:25 203.18489:29 251.27057:21 255.69971:20 311.05429:197 312.04245:21 312.07495:17 317.19089:20 367.11176:37 367.13007:82 368.11658:39 402.62494:23 423.17865:215 423.19431:46 423.36383:47					56.06119; C4H8; C=C(C)C	56.06119; C4H8; C=C(C)C		
Flavanone base + 3O, 1Prenyl_1872	0	0	0	0	0	39177	0	0	0	12667	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-1642	GG_LeafStem_Pos	39177	4.59	341.1382	8.11	[M+H]+	(S)-4',5,7-Trihydroxy-3'-prenylflavanone	The structure was confiremd by negative ion mode data as well	Annotated	3	Prenylated flavanones-Flavanone+3O+1Prenyl	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	341.13815:39177 342.1415:14467 343.14486:2788	69.07456:20 97.02243:17 103.05183:20 103.05675:55 105.06979:29 107.0517:24 111.88407:23 123.03144:30 125.02372:43 127.0615:20 131.04935:88 131.07397:24 133.06696:60 142.0666:21 145.06493:159 147.04175:17 148.05598:19 152.036:20 153.00333:36 153.0174:1223 153.03279:25 154.01842:20 154.02513:43 154.11526:22 154.94585:21 156.05994:18 157.07669:40 159.04254:87 159.05164:38 159.07632:20 160.04355:23 161.05444:33 163.10477:18 165.0188:39 165.06435:45 166.00928:18 166.024:23 166.07114:18 166.07848:20 167.09393:18 171.79317:28 172.07979:17 173.06287:133 173.68591:17 174.06645:17 175.05847:21 175.11273:41 176.11353:17 177.11978:22 179.0334:113 179.04324:55 179.08159:20 180.03458:22 181.06395:40 182.06532:39 183.08011:36 185.06636:19 189.05161:17 189.13037:17 195.045:26 197.04688:18 197.06134:58 197.09404:50 197.10289:29 198.06621:25 199.01001:17 199.06667:39 199.07747:117 200.05624:28 200.091:20 201.05524:108 206.06229:18 213.05385:19 215.0596:22 215.067:57 215.08176:25 215.09256:46 215.10786:92 216.08275:37 216.11191:55 220.05527:22 221.05632:102 221.06682:178 222.06125:34 225.06451:48 226.06206:53 239.0674:93 243.06622:39 246.12947:20 249.05141:19 249.06125:57 250.04715:17 250.058:20 255.07205:22 256.08884:19 257.08112:44 257.12143:17 258.04251:20 267.06561:1068 268.06665:194 269.07535:44 273.07532:40 273.08655:29 274.08395:25 279.17532:20 280.09229:19 284.49127:20 285.08014:437 286.0784:117 287.06641:26 307.13641:24 341.08795:42 341.11203:87 341.13718:2035 341.19949:18	285.08014; C16H13O5; CC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	267.06561; C16H11O4; O=C2C=3C(O)=CC=C(C=3(OC(C1=CC=C(O)C=C1)C2))C	153.0174; C7H5O4; O=CC=1C(O)=CC(O)=CC=1(O)		56.06119; C4H8; C=C(C)C			
Flavanone base + 3O, 1Prenyl_1874	0	0	0	0	0	0	18709	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_Pos-1765	GG_Root_Pos	18709	4.27	341.1384	8.76	[M+H]+	8-Prenylnaringenin	Structure was suggested 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	341.13843:18709 342.14178:6780 343.14514:508	71.00121:29 81.51913:41 92.06057:19 93.03235:82 93.03905:43 94.03708:20 95.71165:20 97.08344:25 120.99754:25 121.02856:980 122.03122:41 124.04467:18 126.76408:20 137.02539:18 137.05478:24 137.06332:20 148.98952:24 149.02365:539 150.02548:68 162.07185:21 163.03812:166 163.05235:26 164.04489:27 177.05212:29 187.07281:23 197.00853:17 203.08047:17 204.07259:23 205.06146:33 205.08534:2097 205.10307:66 206.0856:121 206.09389:186 207.08598:21 211.4034:29 216.14975:17 247.09753:20 285.07031:42 285.08093:33 286.07263:43 286.08301:45 288.04449:22 339.12033:17 341.07123:21 341.1377:636 341.16592:20 341.17838:18 341.19211:17	285.08014; C16H13O5; CC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	205.0853; C12O13O3			56.06119; C4H8; C=C(C)C			
Flavanone base + 3O, 1Prenyl_1870	0	0	0	0	0	0	3397	0	0	0	2666	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1762	GG_Root_Pos	3397	3.53	341.1372	9.7	[M+H]+	8-Prenylnaringenin	Structure was suggested 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	341.13718:3397 342.14053:856 343.14389:179	84.0148:20 121.02928:95 121.03547:40 147.04346:21 147.08548:20 149.02206:51 165.06378:24 285.07922:115 287.07797:18 325.12448:19 340.72632:23 341.14084:223	285.08014; C16H13O5; CC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	121.0293; C7H5O2			56.06119; C4H8; C=C(C)C			
Isoflavanone base + 4O, 1Prenyl_1995	0	0	0	0	0	35185	2171	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_Pos-1772	GG_LeafStem_Pos	35185	4.55	357.1336	7.04	[M+H]+	Kievitone	Top hit was used by considering unique masses.	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	357.13361:35185 358.13696:11545 359.14032:1641	58.7535:23 68.99565:26 69.00232:33 97.02518:25 99.01105:39 119.50664:24 123.00919:32 123.0401:45 123.05011:30 124.01212:22 124.04578:40 135.04393:24 137.01926:41 137.02667:35 137.05844:36 147.00558:26 163.02556:24 163.03682:125 164.03476:53 164.04332:54 165.00125:32 165.01732:2717 165.42343:21 166.00821:17 166.0228:359 167.02249:20 177.05734:34 179.03012:40 181.06242:20 191.03091:40 191.13908:19 192.03879:44 205.03619:20 211.03169:20 213.05042:20 221.08252:60 221.54359:23 222.07253:29 237.05771:18 266.08633:17 283.05524:66 301.07123:726 301.65289:22 302.06827:41 302.07889:54 303.03137:29 303.07541:17 304.09442:23 304.5235:17 356.12335:20 356.13876:17 357.13345:2484	301.07066; C16H13O6; OC1=CC(O)=C(C=C1)C1COC2=C3C[OH+]C3=CC(O)=C2C1=O	165.01732; C8H5O4; O=CC=1C(O)=CC(O)=CC=1(OC)			56.06119; C4H8; C=C(C)C	136.05391; C8H8O2; OC=1C=CC(=CC=1(O))CC		
Flavanone base + 4O, 1Prenyl_1994	0	0	0	0	0	12932	0	0	0	52596	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-2011	GU_LeafStem_Pos	52596	4.72	357.1336	7.75	[M+H]+	Sigmoidin B	4th hit was used by considering unique masses and taxonomy	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	357.13361:52596 358.13696:22617 359.14032:3693	55.01954:21 67.01514:30 68.99465:20 69.07181:20 79.05756:22 89.03465:20 100.56908:20 101.75896:20 109.03062:37 111.00503:23 111.01154:17 113.33921:17 116.05424:27 119.04864:16 119.05479:68 120.04671:18 120.05684:18 123.03765:20 127.03365:55 127.04332:26 131.04018:18 133.03009:17 136.33926:20 137.02098:37 137.0475:20 137.70328:17 139.0399:18 141.07292:18 142.08153:19 144.05099:26 145.02776:18 147.04114:98 147.08232:26 149.05826:40 151.03586:24 151.0536:20 151.08095:17 153.01854:1215 153.04323:20 154.00526:19 154.01973:207 155.62946:21 156.05232:28 161.04709:17 161.05739:62 163.03883:87 163.04843:75 163.07513:29 165.05957:18 166.07677:22 167.03586:22 167.08867:41 168.04204:17 168.0545:21 170.06398:26 171.04485:20 171.08105:58 173.06052:84 174.06847:25 175.03934:205 175.08472:23 176.04134:25 176.05148:35 177.21741:20 179.01382:47 179.03398:1490 179.10239:59 180.03621:88 180.34178:40 181.04677:37 181.06645:38 181.09401:20 185.04356:22 185.0522:46 185.06696:68 185.09929:17 186.06087:17 187.07768:23 189.04483:18 189.05473:92 189.06401:35 189.09128:18 190.0486:39 191.0675:23 191.08096:20 191.1049:19 195.06683:54 195.08171:100 196.07298:22 197.06494:37 197.42389:25 199.0444:22 203.06995:20 203.08035:17 203.10358:31 205.54376:21 209.05336:24 210.05826:18 212.04192:21 213.06111:86 213.09146:71 213.10017:36 214.05182:19 214.06918:18 215.06578:73 215.0764:24 216.0804:27 216.44525:22 217.05026:19 218.05486:31 227.08046:20 227.11263:17 231.10231:144 231.11565:45 232.105:17 233.08464:20 233.10345:17 237.02509:21 237.05316:233 238.05299:20 241.0515:107 255.06969:206 255.10019:23 255.10983:20 256.06674:68 256.12173:18 258.0502:17 265.04092:34 265.04776:64 266.052:18 273.03564:24 273.08109:26 274.07626:19 276.57892:31 279.09421:20 283.02692:51 283.06183:1129 283.10303:30 284.04407:20 284.06772:209 285.04639:26 289.07245:64 290.07645:19 290.87317:20 299.04559:22 300.05133:22 300.0618:17 301.06372:271 301.09537:18 301.73029:17 302.07169:112 315.09116:22 317.08432:17 339.11258:19 339.15775:19 355.16125:55 356.10306:23 356.23163:19 357.10464:19 357.13382:2898 357.17322:44	301.07066; C16H13O6; OC1=CC(O)=C(C=C1)C1COC2=C3C[OH+]C3=CC(O)=C2C1=O	283.06183; C16H11O5; O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=C(O)C=C(C=1)C)C2)	179.03398; C9H7O4; O=C1C=2C(O)=CC(O)=CC=2(OCC1)	153.01854; C7H5O4; O=CC1=C(O)C=C(O)C=C1(O)	56.06119; C4H8; C=C(C)C			
Flavanole base + 3O, 2Prenyl_2223	0	0	0	0	0	0	13370	0	0	0	13043	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2225	GG_Root_Pos	13370	4.13	409.2014	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	409.20139:13370 410.20474:5105 411.2081:906	65.0415:17 109.06343:25 110.02771:18 121.03173:18 131.00568:17 131.01277:41 136.45988:23 148.56108:17 149.02162:498 149.03154:53 150.02115:60 150.03819:30 151.02814:19 151.04066:46 157.06749:22 161.01057:20 176.03937:17 177.03194:19 177.05309:50 178.07201:20 187.03888:19 187.07555:20 188.07278:20 203.07108:17 205.08879:125 205.11319:24 206.12675:24 211.07164:18 211.0799:37 227.07941:27 246.59554:20 255.20456:17 265.07922:20 292.0835:19 296.10501:17 302.4021:17 307.14478:28 312.63791:33 317.09824:40 317.13162:23 334.10959:20 335.11441:33 335.12723:35 335.14478:17 336.12839:51 336.1427:21 353.13992:346 354.11749:17 354.13531:83 354.14856:23 407.17084:27 409.15445:25 409.20044:1237 409.24585:36	205.08556; C12H13O3; O=CC=1C=C(C(O)=CC=1(O))CC=C(C)C	149.0216; C8H5O3; OC1=C(C=O)C=CC2=C1[CH+]O2			56.06119; C4H8; C=C(C)C			
Flavanone base + 4O, 2Prenyl_2313	0	0	0	0	0	6585	0	0	0	8736	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-2618	GU_LeafStem_Pos	8736	3.94	425.1966	9.09	[M+H]+	(S)-3',4',5,7-Tetrahydroxy-5',8-diprenylflavanone	The structure was also confirmed by negative	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	425.19656:8736 426.19991:4754 427.20327:722	69.0692:25 123.00761:20 123.04355:18 137.0213:21 139.03998:26 141.07077:23 157.07426:23 158.01302:18 163.02368:17 165.01839:745 166.02545:160 167.02419:17 167.0428:34 167.09036:17 168.83827:17 171.07629:17 171.08498:21 177.08662:18 183.0824:18 191.03362:17 191.04263:23 191.09949:18 193.04984:17 193.05641:53 205.11873:20 221.07475:34 221.08736:22 225.08157:25 229.08386:24 231.0943:18 241.05534:20 247.10022:25 247.11096:29 248.09807:24 257.09354:17 295.05249:17 295.0806:47 298.66248:17 301.10757:21 327.11218:17 335.31143:25 351.11304:43 351.15335:33 364.14636:32 369.10275:25 369.12732:332 369.14325:83 370.08331:21 370.12094:29 370.13818:66 384.13498:24 425.17538:77 425.19595:777 425.23871:25	165.0182; C8H5O4; OC1=C(C=O)C(O)=C2[CH+]OC2=C1				56.06_C4H8 (Prenyl)			
Flavanone + 4O, 1Prenyl_1996	0	0	0	0	0	0	2228	0	0	0	1199	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1904	GG_Root_Pos	2228	3.35	357.1345	8.96	[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	357.13452:2228 358.13787:1290 359.14123:157	137.02164:121 138.02345:18 150.02638:24 153.05914:25 165.05042:18 205.07079:19 205.08385:46 301.03046:17 301.07101:151 302.09256:27 357.12469:84 357.14203:185 357.20596:18	301.07066; C16H13O6; OC1=CC(O)=C(C=C1)C1COC2=C3C[OH+]C3=CC(O)=C2C1=O	205.0839; C12H13O3			56.06119; C4H8; C=C(C)C			
Dihydroflavonol + 2O, 2Prenyl_2225	0	0	0	0	0	0	3913	0	0	0	1038	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2227	GG_Root_Pos	3913	3.59	409.2029	8.69	[M+H]+	3-Hydroxyglabrol	Structure was suggested by considering unique masses	Annotated	3	Prenylated dihydroflavonols-Dihydroflavonol+2O+2Prenyl	Prenylated dihydroflavonols	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	409.20291:3913 410.20626:1453 411.20962:222	73.25356:18 149.01338:35 149.02515:80 175.03432:28 177.05466:27 189.08232:20 197.06099:21 207.08049:22 207.09293:27 213.05258:18 215.06581:26 229.08797:20 255.0033:27 255.06688:18 259.35278:18 266.04663:17 267.07266:37 270.55368:21 279.07181:23 279.17468:19 283.0726:19 286.11011:17 294.2142:17 307.13956:19 321.07605:17 323.11398:23 323.13092:37 335.08194:17 335.11542:17 353.12167:24 353.14468:17 355.1387:28 368.10062:19 369.03156:30 380.2001:23 391.19418:43 408.21686:20 409.17062:29 409.18967:80 409.20636:191					56.06119; C4H8; C=C(C)C			
Chalcone base + 3O, 1Prenyl_1750	0	0	0	0	0	0	13151	0	0	16467	9258	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1488	GU_LeafStem_Pos	16467	4.22	325.1434	8.61	[M+H]+	(E)-2',4,4'-Trihydroxy-3-prenylchalcone	The structure was suggested by considering unqiue 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	325.1434:9258 326.14675:2754 327.15011:9643	69.06904:19 95.08273:19 102.04567:17 121.06471:26 124.04812:22 128.06174:17 131.04614:26 135.04449:20 137.01787:33 137.02507:129 137.06508:19 157.06201:23 157.12592:17 165.06967:18 171.07951:45 173.05734:41 173.10049:20 175.07915:26 176.04706:19 179.07922:19 183.07201:22 195.07932:17 196.08109:19 199.06648:67 199.07829:62 200.08113:27 201.01657:18 201.09412:36 203.09708:74 203.10449:39 205.06955:18 208.08775:38 210.05154:18 214.09911:19 215.06293:20 215.10892:23 225.08153:17 225.09354:23 225.10562:20 227.05986:17 227.07129:60 227.08496:28 228.03798:17 229.07533:21 229.09019:19 234.06602:17 239.07053:20 240.07198:18 241.0894:31 241.14305:18 243.06723:17 243.099:36 251.06932:41 251.07924:48 253.0968:21 254.09935:18 257.07007:73 257.0838:34 267.09875:21 267.44885:31 269.07501:102 269.08963:88 269.5531:24 270.07248:20 270.08893:48 271.09076:347 271.10049:154 271.11945:17 272.095:44 281.15594:23 283.09885:25 286.07083:28 297.22946:18 307.12415:20 324.29199:18 324.30392:20 325.10956:19 325.14166:788 325.3374:18	137.0251; C7H5O3				56.06_C4H8 (Prenyl)			
Chalcone base + 3O, 1Prenyl_1749	0	0	0	0	0	0	15192	0	0	0	14943	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1613	GG_Root_Pos	15192	4.18	325.1432	8.93	[M+H]+	Isobavachalcone	The structure was used by considering unique masses.	Annotated	3	Prenylated chalcones	Prenylated chalcones	20	C20H20O4	O=C(C=CC1=CC=C(O)C=C1)C=2C=CC(O)=C(C=2(O))CC=C(C)C	DUWPGRAKHMEPCM-UHFFFAOYSA-N	KNApSAcK=C00002381;C00036579,ChEBI=CHEBI:28106,LipidMAPS=LMPK12120039,UNPD=UNPD111019;UNPD230479	325.14325:15192 326.1466:4931 327.14996:1053	58.33535:24 119.04568:25 120.05883:22 121.02671:19 131.01633:69 148.99744:18 149.02217:1519 149.04073:20 150.02942:83 151.02576:17 199.10214:20 205.0742:23 205.0864:39 225.04796:20 225.08797:25 228.06267:18 236.95264:17 241.05009:18 253.10118:28 269.08023:539 270.06677:20 270.08868:78 271.07938:17 312.25793:28 325.14001:794 325.16544:69 325.29462:20	149.0222; C8H5O3; OC1=C2[CH+]OC2=C(C=O)C=C1				56.06_C4H8 (Prenyl)			
Chalcone base + 3O, 1MeO, 1Prenyl_1980	0	0	0	0	0	0	47309	0	0	0	12821	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1881	GG_Root_Pos	47309	4.67	355.1538	7.49	[M+H]+	Licoagrochalcone C	The structure was used by considering unique masses and taxonomy	Annotated	3	Prenylated chalcones-1MeO	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	355.15381:47309 356.15716:20414 357.16052:2783	69.07113:22 104.10443:20 106.43294:17 109.02607:58 121.02886:17 123.04535:17 131.04179:34 131.05324:54 131.08119:27 133.02995:22 134.04443:30 135.04036:75 136.04427:43 136.05312:18 137.0005:21 137.02306:1117 137.05872:18 138.02498:80 138.06363:17 139.91812:18 141.01389:20 141.07077:25 143.70615:18 146.04164:42 147.03371:17 147.04654:31 149.02055:24 149.05887:31 151.04564:17 152.06076:22 155.08687:21 159.0455:17 160.06137:19 161.01718:20 161.0623:19 163.03603:95 163.04395:133 164.04192:20 165.04568:20 165.06462:18 165.07651:69 166.02248:20 166.07576:43 167.08818:50 168.05551:21 174.02855:17 174.03618:26 176.97104:18 177.05127:22 177.0676:73 182.07137:57 185.06848:20 187.05115:20 187.07677:24 189.04454:18 189.05637:23 191.06158:21 191.09641:25 191.11362:55 192.10579:46 193.05594:37 193.07333:57 194.06921:17 195.07899:89 196.08141:17 197.0549:46 198.07108:56 199.07297:19 200.08183:25 205.06989:18 207.09366:49 208.04898:45 211.07501:39 212.07716:40 213.05341:26 215.06761:17 219.10007:71 220.1113:20 220.95604:20 221.0629:41 221.08421:17 223.08372:18 224.06366:17 224.08521:25 225.05409:186 225.06815:17 226.05821:42 227.07234:71 228.06325:22 229.05029:20 229.08406:20 229.09637:22 238.07156:20 239.07167:235 240.06882:52 240.07961:24 241.08759:49 245.09181:28 245.11838:25 245.12654:17 252.03766:18 252.08191:20 256.87518:18 257.06534:53 257.08206:337 258.06628:23 258.09006:18 258.89212:20 259.08578:53 262.47897:18 267.06171:36 267.07452:177 268.07486:273 269.08063:3610 269.34341:17 270.05942:17 270.08289:633 271.08347:153 271.09576:35 271.18054:17 283.0574:43 283.07141:20 283.10944:17 284.06799:124 285.07388:24 287.08633:19 294.10178:23 296.67682:25 299.09152:1422 300.07486:52 300.09738:209 301.06509:20 301.10455:24 302.11417:27 313.1463:249 314.14694:81 323.85938:21 337.11392:17 341.14709:18 345.33859:20 353.13232:37 354.58832:18 355.15237:2307	137.02306; C7H5O3; O=CC=1C=CC(O)=C(O)C=1	299.09152; C17H15O5; O=C(C=CC=1C=CC(O)=C(C=1(OC))C)C=2C=CC(O)=C(O)C=2	269.08063; C16H13O4; O=C(C=CC=1C=CC(O)=CC=1(OC))C2=CC=C(O)C=C2		56.06119; C4H8; C=C(C)C	30.01089; CH2O; OC		
Chalcone base + 3O, 1MeO, 1Prenyl_1979	0	0	0	0	0	0	3773	0	0	0	2700	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1745	GG_Root_Pos	3773	3.58	355.1536	9.06	[M+H]+	Xanthohumol	Structure was suggested by considering unique masses	Annotated	3	Prenylated chalcones	Prenylated chalcones	21	C21H22O5	O=C(C=CC1=CC=C(O)C=C1)C=2C(O)=C(C(O)=CC=2(OC))CC=C(C)C	ORXQGKIUCDPEAJ-YRNVUSSQSA-N	HMDB=HMDB0037479,KNApSAcK=C00007099,ChEBI=CHEBI:66331;CHEBI:94745;CHEBI:134289,FooDB=FDB016545,LipidMAPS=LMPK12120294,PubChem=25245735;639665,PlantCyc=CPD-7119,UNPD=UNPD105572;UNPD127738;UNPD212113	355.15363:2700 356.15698:609 357.16034:188	121.03197:20 137.02864:23 148.07927:18 149.02248:197 149.03529:27 150.0239:40 205.09216:20 219.11024:19 221.0468:22 270.07559:32 299.08426:50 299.10138:38 300.0968:73 338.15829:20 355.15359:88	149.0225; C8H5O3				56.06119; C4H8; C=C(C)C			
Arylbenzofuran flavonoid base + 3O, 1MeO, 1Prenyl_1877	0	0	0	0	0	0	24118	0	0	0	20715	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1767	GG_Root_Pos	24118	4.38	341.1389	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	341.13892:24118 342.14227:8288 343.14563:1271	93.02607:71 93.03708:22 119.05865:17 121.02925:23 132.00562:28 132.01146:24 148.86372:19 149.02361:2104 150.02065:54 150.02696:190 151.02898:29 158.06946:17 163.03996:17 165.06052:31 177.08681:19 203.06877:59 205.08507:163 233.92941:17 252.14821:17 267.04242:17 267.06561:35 277.18097:18 283.06485:18 284.07724:26 285.01083:20 285.06592:185 285.07809:957 286.06277:18 286.08127:220 286.29745:17 339.13217:19 340.13187:22 341.13986:1650 341.21884:35	285.0781; C16H13O5; COC1=C2C[OH+]C2=CC2=C1C=C(O2)C1=C(O)C=C(O)C=C1	149.02361; C8H5O3; OC(=C)C=1C=CC(O)=CC=1(O)			56.06119; C4H8; C=C(C)C	136.05391; C8H8O2; OC=1C=CC(=CC=1(O))CC		
Acetosyringone_626	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7401	0	0	0	0	0	0	0	0	0	0	3',5'-Dimethoxy-4'-hydroxyacetophenone	NT_Root_Pos	7401	3.87	197.08084	4.31	[M+H]+	Acetosyringone	Standard confirmed	Validated	1	Acetosyringone and derivatives	Phenolic glycosides	10	C10H12O4	O=C(C=1C=C(OC)C(O)=C(OC)C=1)C	OJOBTAOGJIWAGB-UHFFFAOYSA-N	KNApSAcK=C00002686,ChEBI=CHEBI:2404,YMDB=YMDB01630,UNPD=UNPD121288		91.05738:23 93.58183:19 97.03764:19 108.01727:17 109.06538:29 123.04488:90 125.02256:147 138.0321:29 140.04634:655 141.05589:20 153.05022:49 155.06998:1655 155.10947:27 156.07225:173 156.96899:37 158.95619:25 181.05022:138 182.05154:44 193.32014:20 196.0722:39 196.51138:17 197.08037:2297	155.06998; C8H11O3; OC=1C(OC)=CC=CC=1(OC)	140.04634; C7H8O3; OC=1C=C(O)C=C(OC)C=1			42.01039; C2H2O; O=CC	15.02364; CH3; C		
Glutathione (not validated)_1612	0	0	0	0	0	0	0	0	0	0	0	0	5076	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-904	LE_LeafStem_Pos	5076	3.71	308.091	1.52	[M+H]+	Glutathione	MS/MS confirmed	Annotated	2	Sulfur & glutamate containing peptides	Peptides	10	C10H17N3O6S	O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CS	RWSXRVCMGQZWBV-UHFFFAOYNA-N	HMDB=HMDB0000125;HMDB0062697,KNApSAcK=C00001518,ChEBI=CHEBI:16856;CHEBI:57925,DrugBank=DB00143,SMPDB=PW_C000080,YMDB=YMDB00160,T3DB=T3D4352,FooDB=FDB001498;FDB003866,STOFF=STOFF_8617,BMDB=BMDB00125,Urine=HMDB0000125,Saliva=HMDB0000125,ECMDB=ECMDB00125,CSF=HMDB0000125,Serum=HMDB0000125,PubChem=20756463;7048684;124886,PlantCyc=GLUTATHIONE,UNPD=UNPD47599	308.091:5076 309.09435:655 310.09771:380	76.02301:42 84.0431:16 111.96012:28 130.04279:18 130.05276:17 162.02113:84 179.03525:38 179.04735:139 187.05656:25 197.96703:19 201.96036:20 227.04358:28 233.05997:95 233.09091:16 245.05656:17 290.06522:27 308.08087:37 308.1041:16	233.05997; C8H13N2O4S; O=CC(NC(=O)CCC(N)C(=O)O)CS	179.04735; C5H11N2O3S; O=C(O)CNC(=O)C(N)CS	162.02113; C5H8NO3S; O=C(O)CNC(=O)CCS	76.02301; C2H6NO2; O=C(O)CN				
Glutamyl-S-allylcysteine_1448	0	0	7384	0	0	0	0	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_Pos-1016	AC_Root_Pos	7384	3.87	291.1014	2.98	[M+H]+	N-gamma-Glutamyl-S-allylcysteine	Top hit was used by considering the unique masses.	Annotated	3	Sulfur & glutamate containing peptides	Peptides	11	C11H18N2O5S	O=C(O)C(N)CCC(=O)NC(C(=O)O)CSCC=C	FUTHBNRZCFKVQZ-UHFFFAOYNA-N	HMDB=HMDB0031874,FooDB=FDB008559,PubChem=91820320,UNPD=UNPD149235	291.10144:7384 292.10479:1638 293.10815:904	73.00906:26 84.0461:59 103.02776:22 114.0309:16 116.06331:16 145.02971:97 145.0354:203 150.07283:21 162.05995:140 163.0419:27 164.04973:16 164.05928:64 174.9879:16 180.00694:22 210.45259:20 247.08752:18 255.51515:27 270.11145:21 274.98627:16 275.0679:16 289.56601:43 291.10275:212 291.13034:29	162.05995; C6H12NO2S; O=C(O)C(N)CSCC=C	145.0354; C6H9O2S; O=C(O)CCSCC=C	84.0461; C4H6NO; O=CCCCN					
Glutamyl-S-(C3H5)-Cysteine sulfoxide_1603	8607	0	658	0	0	0	0	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_Pos-941	AC_Bulb_Pos	8607	3.93	307.0975	1.79	[M+H]+	gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide	Top hit was used by considering the unique masses.	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	307.09753:8607 308.10088:3132 309.10424:1432	68.05289:17 70.44196:16 84.04323:72 84.05191:25 88.03898:118 89.04704:18 96.04681:19 97.03199:37 99.06115:25 109.03065:16 125.06808:45 130.05145:334 131.05237:25 132.05617:58 136.07208:30 145.04709:21 151.02902:26 166.05327:30 166.05753:69 168.06451:39 178.04926:27 178.05908:77 179.05748:24 200.03757:16 204.06012:20 214.07159:111 217.08386:510 218.08179:74 227.5002:24 249.0489:20 253.15404:21 258.77191:17 307.09552:91	217.08386; C8H13N2O5; O=C(O)C(N)CCC(=O)NC(C(=O)O)C	130.05145; C5H8NO3; O=CCCC(N)C(=O)O	178.0591; C6H12NO3S	84.04323; C4H6NO; O=CCCCN				
Glutamyl-S-(C4H7O2)-Cysteine_1841	1042	0	2975	0	0	0	0	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_Pos-1254	AC_Root_Pos	2975	3.47	337.1079	2.39	[M+H]+	(2S)-2-ammonio-5-[[(1R)-1-carboxylato-2-(2-carboxylatopropylthio)ethyl]amino]-5-keto-valerate	Top hit was used by considering the unique masses.	Annotated	3	Sulfur & glutamate containing peptides	Peptides	12	C12H20N2O7S	O=C(O)C(N)CCC(=O)NC(C(=O)O)CSCC(C(=O)O)C	USEJNLPKVXGAOO-UHFFFAOYNA-N	PubChem=91820244	337.10794:2975 338.11129:1024 339.11465:396	106.04851:18 144.04643:22 147.02762:27 162.06131:20 174.00943:17 186.07903:23 188.95633:22 191.05238:16 192.06984:18 208.03716:23 208.06285:88 214.07773:20 282.37875:16 298.98013:18 319.09491:17 322.98502:40 327.12656:28 335.13055:16 337.1145:40	208.06285; C7H14NO4S; O=C(O)C(N)CSCC(C(=O)O)C	147.02762; C6H11O2S; O=C(O)C(C)CSCC	106.04851; C3H8NOS; O=CNCCS					
Glutamyl-S-(C3H7S)-cysteinylglycine_2111	7900	3599	10915	0	0	0	0	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_Pos-1194	AC_Root_Pos	10915	4.04	382.1107	3.78	[M+H]+	S-1-propenylmercaptoglutathione	New metabolite is suggested	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	382.11075:7900 383.1141:2024 384.11746:1378	85.04346:58 112.04125:25 113.96194:21 130.05171:92 131.04918:23 131.05624:16 150.04755:44 151.04794:17 163.22821:16 172.03156:19 177.02995:44 181.06557:27 188.04379:17 201.05458:27 243.04961:16 247.84911:20 253.06511:76 253.07588:88 254.06984:16 254.07945:17 290.06766:18 307.07642:41 382.1077:282	130.05171; C5H8NO3; O=CCCC(N)C(=O)O	177.02995; C5H9N2O3S; O=C(O)CNC(=O)C(N)CS	253.07588; C8H17N2O3S2; O=C(O)CNC(=O)C(N)CSSCCC					
S-(2-Carboxypropyl)glutathione_2161	18459	0	6052	0	0	0	0	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_Pos-1219	AC_Bulb_Pos	18459	4.27	394.129	2.36	[M+H]+	gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine	Second hit was used by considering unqieu masses and taxonomy	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	394.12897:18459 395.13232:7111 396.13568:3303	69.03059:18 69.03463:64 84.04578:70 91.02435:20 99.02553:19 100.01982:16 116.01522:38 116.02143:15 116.05162:56 116.06033:32 118.01859:22 127.01154:17 127.02314:19 129.07028:42 130.04781:52 130.05716:48 142.03152:29 143.99625:61 144.01074:166 144.01973:26 144.04068:50 144.0519:110 145.00023:27 145.01086:17 145.04407:24 146.04214:23 162.03033:21 162.05478:170 162.06351:116 164.052:18 165.05798:17 171.08809:19 172.04439:57 179.04805:23 187.04468:24 202.05463:29 227.09126:22 229.0722:30 230.05089:236 231.04562:48 231.05875:38 232.03011:18 232.04131:20 232.05525:16 246.97885:18 247.0634:22 247.07616:60 247.54045:18 248.05739:184 249.05927:33 251.03889:16 265.08023:282 265.08801:561 265.29541:20 266.07922:25 266.08945:25 267.08243:72 305.11664:16 319.09344:125 321.09818:17 376.31665:20 394.09378:26 394.12875:940 394.15176:37	144.01074; C6H8O2S; O=C(O)C(C)CSCC	162.05478; C6H12NO2S; O=C(O)C(C)CSCCN	130.04781; C5H8NO3; O=CCCC(N)C(=O)O	230.05089; C9H12NO4S; O=CC(NC(=O)C)CSCC(C(=O)O)C	129.04074; C5H7NO3; O=CCCC(N)C(=O)O	103.0245; C3H5NO3; O=C(O)CN=CO		
Glutamyl-S-(C8H17O)-cysteinylglycine_2371	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7244	0	0	0	0	0	0	0	0	0	0	0	0	MT_Seed_Pos-381	MT_Seed_Pos	7244	3.86	436.2115	4.58	[M+H]+	MINEs-324514	Second hit was used by considering unique masses.	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	436.21155:7244 437.2149:1489 438.21826:557	85.01422:17 107.08436:20 112.0452:21 115.12622:28 130.05249:17 144.01602:17 146.00975:17 153.13049:28 159.0826:49 161.09796:21 162.01956:93 162.02916:40 162.10666:18 177.02765:20 186.13091:38 187.11745:17 290.13376:112 290.15958:39 291.15363:20 296.69189:20 307.15073:17 307.16873:76 307.18427:20 362.1748:17 436.21243:239	162.0196; C5H8NO3S	290.1338; C14H28NO3S	307.1687; C13H27N2O4S	130.05171; C5H8NO3; O=CCCC(N)C(=O)O				
Glutamyl-S-methylcysteine_1169	6950	729	1161	0	0	0	0	0	701	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	AC_Bulb_Pos-747	AC_Bulb_Pos	6950	3.84	265.0858	2.02	[M+H]+	Gamma-glutamyl-s-methylcysteine	MS/MS confirmed	Annotated	1	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	265.08575:6950 266.0891:1910 267.09246:1316	86.09476:34 102.05366:18 130.0461:17 136.03616:16 136.06158:325 167.81648:28 248.05849:31	136.06158; C4H10NO2S; O=C(O)C(N)CSC	86.09476; C5H12N	130.0461; C5H8NO3		135.0397; C4H9NO2S; O=C(O)C(N)CCS			
FA 12:3+2O_879	0	0	0	0	0	4373	421	2256	0	1726	567	0	0	2891	0	0	1775	0	2778	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-508	GG_LeafStem_Pos	4373	3.64	227.1287	3.39	[M+H]+	Tuberonic acid	Top hit was used	Annotated	3	Oxidized fatty acids	Oxidized fatty acids	12	C12H18O4	O=C(O)CC1CCC(=O)C1(CC=CCCO)	RZGFUGXQKMEMOO-OKJCGHETNA-N	KNApSAcK=C00000221;C00000233,ChEBI=CHEBI:37420;CHEBI:132022;CHEBI:133220;CHEBI:136182;CHEBI:136810,FooDB=FDB020508,LipidMAPS=LMFA02020007;LMFA02020011,PubChem=10878859,PlantCyc=CPD-11253;CPD-11260,UNPD=UNPD70711;UNPD78705;UNPD226482	227.12868:4373 228.13203:1003 229.13539:202	50.09165:19 84.04997:24 85.05993:29 93.07087:27 109.02633:34 117.07214:20 123.04369:21 125.06946:30 131.08572:64 137.05637:17 146.10529:17 167.10831:73 168.91296:23 174.0928:18 191.11115:20 192.11131:20 209.11681:89 209.12521:47 210.12604:22 227.13206:34					H2O loss			
FA 18:4+1O_1476	0	0	495	0	0	0	636	1690	0	1499	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-863	GM_LeafStem_Pos	1690	3.23	293.2112	9.37	[M+H]+	FA 18:4+1O(?12-oxo-PDA)	Top hit was used by considering unique masses.	Annotated	3	Oxydized fatty acids	Oxidized fatty acids	18	C18H28O3	O=C(O)CCCCCCCC1C=CC(=O)C1(CC=CCC)	PMTMAFAPLCGXGK-UHFFFAOYNA-N	KNApSAcK=C00000365,ChEBI=CHEBI:15560;CHEBI:34005;CHEBI:57411;CHEBI:59427,DrugBank=DB03007,FooDB=FDB001432;FDB005939;FDB030258,LipidMAPS=LMFA02010001,PubChem=5280411,PlantCyc=CPD-729,UNPD=UNPD17522;UNPD53741;UNPD56120	293.21124:1690 294.21459:244 295.21795:103	79.05859:22 81.07268:22 97.0632:18 107.04855:24 163.10713:21 219.1777:23 275.20328:86 293.19031:17 293.21091:19	275.20328; C18H27O2; O=CCCCCCCCC1C=CC(=O)C1(CC=CCC)				18.0076; H2O; O			
FA 18:3+1O_1318	582	21617	772	9541	1912	0	0	0	0	0	0	1900	628	2480	4469	6167	0	4949	0	10020	21914	0	8281	5363	0	0	0	4497	1094	1005	0	AC_Leaf_Pos-925	NT_Root_Pos	21914	4.34	277.2183	9.14	[M+H-H2O]+	FA 18+3+1O(?9(10)-EpODE)	MS/MS confirmed	Annotated	2	Oxydized 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	277.21826:21617 278.22161:4623 279.22497:781	79.03212:23 81.07037:43 82.86016:23 91.05358:16 92.05598:16 92.06592:19 93.0698:83 94.07153:17 100.11489:20 105.07005:61 107.0843:142 107.09253:29 109.0991:16 109.10559:23 121.06203:18 121.10053:44 133.09987:66 135.11633:105 135.12596:32 136.11981:24 144.10526:16 145.09494:33 145.10184:21 147.11757:59 149.12769:28 149.13689:37 150.13823:18 151.13654:22 162.14082:30 163.14774:18 168.10939:21 177.16826:21 195.13966:18 231.17696:25 259.21616:26 260.11993:17 276.19943:20 277.0405:17 277.21799:971 277.23508:106 277.24545:22	277.2183; C18H29O2; CCC=CCC=CCCCCCCCCCCC(O)=O				18.00183; H2O; O			
FA 18:3+1O_1520	894	1956	2670	396	0	0	5667	1808	1123	680	3991	1385	0	0	1230	616	0	2256	0	0	0	0	0	2406	0	1640	1968	0	0	0	0	AC_Root_Pos-1045	GG_Root_Pos	5667	3.75	295.2285	10.04	[M+H]+	9(10)-EpODE	Top hit was used	Annotated	3	Oxidized fatty acids	Oxidized fatty acids	18	C18H30O3	O=C(O)CCCCCCCC1OC1(CC=CCC=CCC)	JTEGNNHWOIJBJZ-ZJSQCTGTNA-N	HMDB=HMDB0010220,ChEBI=CHEBI:88441,FooDB=FDB003106;FDB027373,BMDB=BMDB10220,LipidMAPS=LMFA02000039,Serum=HMDB0010220,PubChem=52940134,PlantCyc=CPD-13089,UNPD=UNPD208725;UNPD34862	295.22845:2670 296.2318:751 297.23516:234	99.08665:28 137.10255:16 139.11844:36 173.13615:17 173.92114:29 179.1452:34 241.19586:17 277.20737:66 277.21661:87 295.20676:20 295.22525:23					H2O loss			
FA 18:3+1O_1515	0	0	0	550	0	0	0	0	0	0	0	1267	0	0	691	537	0	1468	0	0	14168	0	1219	0	0	0	0	0	0	0	0	NT_Root_Pos-1287	NT_Root_Pos	14168	4.15	295.228	10.13	[M+H]+	FA 18:3+1O(?9-OxoODE)	MS/MS confirmed	Annotated	2	Oxydized fatty acids	Oxidized fatty acids	18	C18H30O3	O=C(O)CCCCCCCC(=O)C=CC=CCCCCC	LUZSWWYKKLTDHU-UHFFFAOYSA-N	HMDB=HMDB0004669,ChEBI=CHEBI:72842;CHEBI:72843;CHEBI:133845,FooDB=FDB023397,BMDB=BMDB04669,LipidMAPS=LMFA02000251;LMFA02000274,CSF=HMDB0004669,Serum=HMDB0004669,PubChem=9839084,UNPD=UNPD139988;UNPD7901;UNPD96725;UNPD213695	295.22803:14168 296.23138:2614 297.23474:508	55.05288:22 67.05797:18 79.05379:17 79.05778:21 83.08277:26 91.05452:37 93.07304:73 94.90209:16 95.04304:18 95.08746:39 107.09161:50 109.09624:21 119.08425:30 121.10497:16 125.09261:20 132.08336:25 135.08281:36 139.07767:37 147.07848:16 147.09581:21 147.11499:18 149.13306:19 151.11424:63 151.12746:25 153.09433:27 159.11438:20 161.09662:16 165.11835:30 168.14314:16 171.12532:20 173.13359:17 183.12251:18 199.14072:16 199.14963:17 249.19507:18 249.2119:16 249.23137:16 255.67882:24 256.91379:16 259.20828:17 277.21606:673 278.22281:45 279.21964:21 295.21567:25 295.22568:41 295.23712:17	151.11424; C10H15O; O=CC=CC=CCCCCC				18.0211; H2O; O			
FA 18:3+1O_1517	662	1411	2086	369	1116	0	0	815	0	0	0	0	0	1992	0	0	0	1613	0	386	8844	0	931	2400	430	0	0	0	0	0	0	NT_Root_Pos-1288	NT_Root_Pos	8844	3.95	295.228	10.24	[M+H]+	FA 18:3+1O(?9-OxoODE)	MS/MS confirmed, but not sure	Annotated	2	Oxydized fatty acids	Oxidized fatty acids	18	C18H30O3	O=C(O)CCCCCCCC(=O)C=CC=CCCCCC	LUZSWWYKKLTDHU-UHFFFAOYSA-N	HMDB=HMDB0004669,ChEBI=CHEBI:72842;CHEBI:72843;CHEBI:133845,FooDB=FDB023397,BMDB=BMDB04669,LipidMAPS=LMFA02000251;LMFA02000274,CSF=HMDB0004669,Serum=HMDB0004669,PubChem=9839084,UNPD=UNPD139988;UNPD7901;UNPD96725;UNPD213695	295.22803:8844 296.23138:1885 297.23474:298	69.07239:16 81.04108:40 81.06963:17 83.08823:20 95.05148:20 99.08112:28 105.06969:18 107.08943:19 119.08643:16 125.09598:16 133.1003:19 135.07909:30 135.11696:16 147.11487:45 151.10056:29 151.11299:52 161.1329:45 161.14027:24 164.1496:17 171.11942:18 193.12138:24 199.15158:27 203.14862:25 259.2041:18 276.26544:46 277.21606:348 278.20917:36 278.22171:27 295.21561:18 295.22635:32	151.113; C10H15O; O=CC=CC=CCCCCC				18.0103; H2O; O			
Fusaric acid (not validated)_492	2711	1423	1529	0	0	0	0	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_Pos-357	AC_Bulb_Pos	2711	3.43	180.1024	2.79	[M+H]+	Fusaric acid	MS/MS confirmed	Annotated	2	5-alkyl-2-carboxypyrimidines	Others	10	C10H13NO2	O=C(O)C=1N=CC(=CC=1)CCCC	DGMPVYSXXIOGJY-UHFFFAOYSA-N	KNApSAcK=C00002040,ChEBI=CHEBI:5199,T3DB=T3D3741,PubChem=1549029,UNPD=UNPD61248	180.10236:2711 181.10571:467 182.10907:106	66.03223:17 79.05652:47 106.07019:22 114.47575:18 122.97142:16 134.09613:213 135.10049:18 141.03622:16 152.07066:20 162.09389:56 180.09062:18 180.10518:43	134.09613; C9H12N; N=1C=CC=C(C=1)CCCC	106.07019; C7H8N; N=1C=CC=C(C=1)CC			46.00905; CH2O2; O=CO			
Aminobutyl benzamide_587	0	0	0	0	0	0	0	0	0	0	0	970	4776	667	0	0	0	0	0	0	0	0	0	0	690	12767	0	0	0	0	0	ST_Root_Pos-397	ST_Root_Pos	12767	4.11	193.1336	2.71	[M+H]+	N-(4-aminobutyl)benzamide	New metabolite was proposed by considering unique masses.	Annotated	3	Benzoic acid and derivatives	Others	11	C11H16N2O	NCCCCNC(=O)C1=CC=CC=C1	VMQHGBUSMBFWHN-UHFFFAOYSA-N	MINE=Ccd82b0351572828cc0937266dec068c8cbecfb1b	193.13361:12767 194.13696:2975 195.14032:288	105.01903:20 105.03297:536 106.03754:68 109.03154:21 126.1287:20 134.05315:15 134.06094:47 145.03456:17 176.10753:591 176.11906:52 177.06062:19 177.11789:91 193.13167:389	105.03297; C7H5O; O=CC1=CC=CC=C1				17.024; NH3; N	88.1000; C4H12N2; NCCCCN		
Pyridoxine + O-Hex_1806	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	22049	0	0	0	0	0	0	0	0	0	OP_Root_Pos-939	OP_Root_Pos	22049	4.34	332.1343	1.7	[M+H]+	5'-O-beta-D-glucosylpyridoxine	Top hit was used by considering unique masses.	Annotated	3	Pyridoxines	Others	14	C14H21NO8	OC=1C(=NC=C(C=1CO)COC2OC(CO)C(O)C(O)C2(O))C	MDLTWTOQCHCLSZ-UHFFFAOYNA-N	ChEBI=CHEBI:17382,UNPD=UNPD142933	332.13379:22049 333.13714:3397 334.1405:593	91.05827:17 106.06384:20 108.08305:221 108.09073:22 124.06884:16 124.07738:71 125.085:20 128.03874:33 134.05333:32 134.07256:16 135.06297:21 136.07794:55 152.06796:135 152.07373:82 153.06989:60 153.07765:49 170.07506:22 170.08955:33 204.4686:23 216.0265:21 218.9847:28 296.12131:31 314.10703:73 314.12256:187 315.14362:17 317.13104:22 332.05637:19	152.06796; C8H10NO2; OC=1C(=NC=C(C=1CO)C)C	108.08305; C7H10N; N=1C=C(C=CC=1C)C			162.0519; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Quinoxalinedione + 2Methyl + C5H11O4_1746	0	0	0	0	0	0	0	0	0	0	0	0	1524	0	0	0	0	0	0	0	0	646	0	0	6253	7820	0	0	0	0	0	ST_LeafStem_Pos-1166	ST_Root_Pos	7820	3.89	325.1391	3.3	[M+H]+	UNPD108765	Second hit was used by considering unique masses.	Annotated	3	Quinoxalines	Others	15	C15H20N2O6	O=C2NC=1C=C(C(=CC=1N(C2(=O))CC(O)C(O)C(O)CO)C)C	SLOQSNHEHSCLGS-UHFFFAOYNA-N	UNPD=UNPD108765;UNPD216725	325.1391:6253 326.14245:1449 327.14581:217	69.03887:18 70.03207:18 81.03663:27 90.04591:18 91.05516:21 145.07732:28 145.96695:26 173.05952:22 173.0677:27 173.08629:17 174.07846:23 191.08177:255 231.1138:20 242.01706:24 263.13364:20 288.02069:21 307.10681:21 307.12372:41 307.13632:150 308.12601:24 309.12625:18 309.14474:25 325.11084:60 325.1395:457 325.20627:17	191.08177; C10H11N2O2; O=C1NC=2C=C(C(=CC=2(NC1(=O)))C)C				134.05773; C5H10O4; OCC(O)C(O)C(O)C			
Licoagroside B (not validated)_2356	0	0	0	0	0	0	2550	5334	9359	0	4426	0	0	0	3478	8456	1074	14647	1472	0	0	0	0	0	0	0	0	0	0	0	0	MT_Root_Pos-1275	MT_Root_Pos	14647	4.17	433.1337	3.18	[M+H]+	Licoagroside B	Top hit was used by considering unique masses and taxonomy	Annotated	3	Saccharolipids	Others	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	433.1337:14647 434.13705:2655 435.14041:702	71.04661:18 85.02282:18 99.04563:17 103.04208:36 109.01947:17 109.02596:31 127.03911:1151 129.9425:17 143.22774:18 145.04253:42 145.05501:46 163.06711:33 188.10887:19 205.07729:18 223.05811:22 271.08804:17 307.11716:20 433.13919:254	127.03911; O=C1C=COC(=C1(O))C				306.09508; C12H18O9; CC(O)(CC(O)=O)CC(=O)OCC1OC=C(O)C(O)C1O			
Amino-nitro-toluene_244	0	0	5295	0	0	0	0	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_Pos-230	AC_Root_Pos	5295	3.72	153.067	2.34	[M+H]+	Benzenamine, 2-methyl-5-nitro-	MS/MS confirmed	Annotated	2	Nitrobenzenes	Others	7	C7H8N2O2	O=[N+]([O-])C=1C=CC(=C(N)C=1)C	DSBIJCMXAIKKKI-UHFFFAOYSA-N	ChEBI=CHEBI:66891,STOFF=STOFF_2997,PubChem=7444	153.06703:5295 154.07038:949 155.07374:349	100.51234:20 107.04604:19 107.06052:188 107.09045:17 113.96221:20 114.05288:17 120.07977:34 125.02201:17 133.47984:16 135.05692:40 153.06523:373 153.07742:27	153.06523; C7H9N2O2; O=[N+]([O-])C=1C=CC(=C(N)C=1)C	107.06052; C7H9N; NC=1C=CC=CC=1C			45.98697; NO2; O=[N+][O-]			
Pantothenic acid (not validated)_830	768	1081	4599	485	0	2491	2832	874	0	3713	2131	2986	1871	3335	0	1232	2102	0	1939	2302	3961	3874	3176	4012	1776	1528	2516	4776	3314	1945	1537	ZM_Leaf_Pos-502	ZM_Leaf_Pos	4776	3.68	220.1202	2.48	[M+H]+	Pantothenic acid	MS/MS confirmed, identified by negative	Annotated	2	Secondary alcohols	Others	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	220.12018:4776 221.12353:552 222.12689:147	90.05206:81 90.05695:63 91.06124:17 100.04231:19 103.07772:20 116.03335:43 120.08678:21 136.0321:37 136.04082:39 138.96133:19 164.03949:16 164.04745:31 182.05721:26 184.09665:48 185.10863:23 202.10927:27 220.11378:218					18.0103; H2O; O			
Thiobispropanoic acid_471	4156	18460	545	0	0	0	0	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_Pos-353	AC_Leaf_Pos	18460	4.27	179.0379	2.06	[M+H]+	3,3'-Thiobispropanoic acid	Top hit was used by considering unique masses, identified by negative	Annotated	3	Dicarboxylic acids and derivatives	Organic acids	6	C6H10O4S	O=C(O)CCSCCC(=O)O	ODJQKYXPKWQWNK-UHFFFAOYSA-N	HMDB=HMDB0031162,FooDB=FDB003177,STOFF=STOFF_1639,PubChem=1549624	179.03787:4156 180.04122:527 181.04458:879	73.00591:53 89.0052:134 89.02488:94 91.02432:83 93.03619:16 133.02887:62 133.03848:17 134.03613:32 134.08841:28 135.02603:16 149.02461:23 161.03117:20 179.03807:45					46.00647; CH2O2; O=CO			
Aconitic acid (not validated, isomer of 273)_271	0	0	0	630	0	0	0	0	1098	0	0	8006	0	0	0	754	0	795	0	0	1519	499	1828	2746	1342	0	0	0	0	802	0	LE_FruitGreen_Pos-176	LE_FruitGreen_Pos	8006	3.9	157.0136	1.61	[M+H-H2O]+	cis-Aconitic acid	MS/MS confirmed	Annotated	2	Aconitic acids	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	157.01361:8006 158.01696:304 159.02032:76	68.99745:97 69.99956:17 105.11101:21 111.00385:57 111.00954:151 139.00261:799 157.01173:41	139.00261; C6H3O4; O=CC=C(C(=O)O)CC=O	111.00954; C5H3O3; O=CCC(=C)C(=O)O			18.00912; H2O; O	27.99307; CO; C=O	46.00219; CH2O2; O=CO	
Aconitic acid (not validated, isomer of 271)_273	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19611	18534	530	6480	ZM_Leaf_Pos-138	ZM_Leaf_Pos	19611	4.29	157.0142	1.94	[M+H-H2O]+	cis-Aconitic acid	MS/MS confirmed	Annotated	2	Aconitic acids	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	157.01419:19611 158.01754:1208 159.0209:288	68.99765:431 70.00107:52 110.99419:20 111.00803:1627 112.01139:89 113.01941:27 115.55735:31 120.77522:17 138.97545:24 139.00317:2733 140.00505:229 140.01112:74 140.0193:15 141.00552:33 141.01407:23 157.01331:79	139.00317; C6H3O4; O=CC=C(C(=O)O)CC=O	111.00803; C5H3O3; O=CCC(=C)C(=O)O			18.01014; H2O; O	27.99514; CO; C=O	46.00528; CH2O2; O=CO	
Chelidonic acid (not validated)_521	476	0	5245	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11294	0	0	0	0	2268	3142	0	815	OS_LeafStem_Pos-251	OS_LeafStem_Pos	11294	4.05	185.0083	1.62	[M+H]+	Chelidonic acid	Top hit was used by considering unique masses.	Annotated	3	Pyranones and derivatives	Organic acids	7	C7H4O6	O=C(O)C=1OC(=CC(=O)C=1)C(=O)O	PBAYDYUZOSNJGU-UHFFFAOYSA-N	KNApSAcK=C00001304,ChEBI=CHEBI:3586,FooDB=FDB007656,ECMDB=ECMDB20396,PlantCyc=CPD0-1272,UNPD=UNPD132764;UNPD83107	185.00826:11294 186.01161:751 187.01497:456	74.9543:17 84.04834:18 96.54207:23 97.03209:60 125.87121:21 141.02385:39 145.93108:29 168.00664:18 185.00844:516					43.98459; CO2; O=CO	43.99176; CO2; O=CO		
Deoxyadenosine_1068	0	1184	607	0	0	0	0	0	2121	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-844	GM_Root_Pos	2121	3.33	252.1096	1.93	[M+H]+	2'-Deoxyadenosine	Top hit was used	Annotated	3	Nucleosides	Nucleosides	10	C10H13N5O3	OCC3OC(N2C=NC=1C(=NC=NC=12)N)CC3(O)	OLXZPDWKRNYJJZ-UHFFFAOYNA-N	HMDB=HMDB0000101,KNApSAcK=C00019281,ChEBI=CHEBI:17256,SMPDB=PW_C000068,YMDB=YMDB00503,T3DB=T3D4958,FooDB=FDB021894,BMDB=BMDB00101,Urine=HMDB0000101,ECMDB=ECMDB00101,Serum=HMDB0000101,PubChem=13730;636,PlantCyc=DEOXYADENOSINE,UNPD=UNPD148912;UNPD177483	252.10965:2121 253.113:497 254.11636:198	63.46461:20 117.05436:19 136.06264:419 137.0683:28 194.06068:21 219.12834:23 252.09953:18	136.0626; C5H6N5; adenosine							
Xanthosine (not validated)_1389	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1848	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-1162	NT_Root_Pos	1848	3.27	285.0847	2.07	[M+H]+	2,3-Dihydroxanthosine	MS/MS confirmed	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	285.08475:1848 286.0881:346 287.09146:95	70.06574:16 115.03709:22 126.96799:20 133.04121:16 133.05356:44 134.09592:16 152.02521:20 152.05504:18 152.06151:27 153.04405:292 154.04291:33 169.10751:17 193.09744:18 200.07762:22 202.97054:27 271.17679:17 278.10114:40 284.18488:17	153.04405; C5H5N4O2; OC=1N=C(O)C=2N=CNC=2(N=1)				132.04065; C5H8O4; OCC1OCC(O)C1(O)			
Adenosine (not validated)_1193	9525	23653	14381	2555	1568	3400	9032	1239	30277	1302	2943	6796	2228	26671	513	0	866	1308	6618	1784	0	0	33276	866	3835	2990	4134	6999	2250	5754	4527	OS_LeafStem_Pos-584	OS_LeafStem_Pos	33276	4.52	268.1054	1.88	[M+H]+	Adenosine	MS/MS confirmed	Annotated	2	Purine nucleosides	Nucleosides	10	C10H13N5O4	OCC3OC(N2C=NC1=C(N=CN=C12)N)C(O)C3(O)	OIRDTQYFTABQOQ-UHFFFAOYNA-N	HMDB=HMDB0000050;HMDB0014340,KNApSAcK=C00007444,ChEBI=CHEBI:16335;CHEBI:45327;CHEBI:46515;CHEBI:93913;CHEBI:95180,DrugBank=DB00194;DB00640;DB03528,SMPDB=PW_C000034,YMDB=YMDB00058,T3DB=T3D4275,FooDB=FDB003554,NANPDB=NANPDB_3517;NANPDB_4150,STOFF=STOFF_749;STOFF_3127,BMDB=BMDB00050,Urine=HMDB0000050;HMDB0014340,Saliva=HMDB0000050,Feces=HMDB0000050,ECMDB=ECMDB00050,CSF=HMDB0000050,Serum=HMDB0000050;HMDB0014340,PubChem=60961,PlantCyc=ADENOSINE,UNPD=UNPD128026;UNPD145255;UNPD166075;UNPD39215;UNPD50018	268.10541:33276 269.10876:6969 270.11212:718	57.03272:20 88.64217:21 89.49342:16 93.98129:25 94.04293:24 94.04678:17 119.03707:38 135.08447:17 135.09723:29 136.06294:3503 136.55116:17 137.06549:187 137.07523:27 138.06433:20 145.96201:16 160.24052:22 179.07092:16 203.07401:30 225.96165:22 268.07883:16 268.10568:1074	136.06294; C5H6N5; N=1C=NC(N)=C2NC=NC=12				132.04274; C5H8O4; OCC1OCC(O)C1(O)			
Guanosine (not validated)_1369	1034	2590	714	0	0	438	914	0	0	1654	1108	639	0	1863	1108	0	0	0	0	0	9865	0	354	792	1257	395	513	0	377	0	0	NT_Root_Pos-1156	NT_Root_Pos	9865	3.99	284.0999	1.93	[M+H]+	Guanosine	MS/MS confirmed	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	284.09988:9865 285.10323:2041 286.10659:304	110.03337:16 110.04293:50 135.02481:75 135.033:142 136.03842:43 137.04796:20 140.07552:17 142.05524:20 148.05548:18 152.03183:20 152.05701:2394 153.05725:165 153.0666:37 185.08577:27 247.1158:17 284.09488:63 284.10428:41 284.12955:17	152.057; C5H6N5O	135.033; C5H3N4O; OC1=NCNC=2NC=NC1=2			132.04727; C5H8O4; OCC1OCC(O)C1(O)			
Adenosine + C2H5S_1539	15735	3608	9104	1177	1404	6485	2734	4471	8759	4321	4173	8642	968	1662	4296	2793	363	3859	0	3951	1296	695	3575	2618	3323	2056	2802	2733	724	673	1571	AC_Bulb_Pos-907	AC_Bulb_Pos	15735	4.2	298.097	2.7	[M+H]+	5'-S-Methyl-5'-thioadenosine	MS/MS confirmed	Annotated	2	Thioadenosines	Nucleosides	11	C11H15N5O3S	OC3C(O)C(OC3(N2C=NC=1C(=NC=NC=12)N))CSC	WUUGFSXJNOTRMR-UHFFFAOYNA-N	HMDB=HMDB0001173,ChEBI=CHEBI:17509,DrugBank=DB02282,SMPDB=PW_C000910,YMDB=YMDB00178,FooDB=FDB022465;FDB031156,BMDB=BMDB01173,Urine=HMDB0001173,ECMDB=ECMDB01173,Serum=HMDB0001173,PubChem=439176,PlantCyc=5-METHYLTHIOADENOSINE,UNPD=UNPD190794;UNPD27064	298.09695:15735 299.1003:2851 300.10366:1154	61.01326:20 97.02705:30 97.03384:16 103.01892:25 119.03699:58 132.07021:16 136.06252:1588 137.02147:16 137.05894:34 137.0676:64 138.06471:18 139.02061:24 139.02654:16 145.03404:36 163.045:20 180.24507:24 190.88579:21 209.13992:16 213.16602:16 219.52065:21 234.98207:17 298.03052:17 298.04184:18 298.09338:155 298.1044:214	136.06252; C5H6N5; N=1C=NC=2NC=NC=2(C=1N)				162.03506; C6H10O3S; CSCC1OC=C(O)C1O			
Xanthine (not validated)_238	0	0	0	0	0	0	0	0	852	0	0	0	0	0	0	0	0	804	0	0	3835	0	0	4950	0	0	0	0	0	0	0	OS_Root_Pos-211	OS_Root_Pos	4950	3.69	153.0415	1.75	[M+H]+	Xanthine	MS/MS confirmed	Annotated	2	Purine nucleosides	Nucleosides	5	C5H4N4O2	O=C1NC(=O)C=2NC=NC=2(N1)	LRFVTYWOQMYALW-UHFFFAOYSA-N	HMDB=HMDB0000292,KNApSAcK=C00019660,ChEBI=CHEBI:17712;CHEBI:48517,DrugBank=DB02134,SMPDB=PW_C000198,YMDB=YMDB00263,T3DB=T3D4409,STOFF=STOFF_1454,BMDB=BMDB00292,Urine=HMDB0000292,Saliva=HMDB0000292,Feces=HMDB0000292,ECMDB=ECMDB00292,CSF=HMDB0000292,Serum=HMDB0000292,PubChem=1188,PlantCyc=XANTHINE,UNPD=UNPD4350	153.04155:4950 154.0449:718 155.04826:171	82.04365:16 108.04528:34 110.03304:70 111.03934:16 116.92953:27 136.01329:76 136.01935:128 152.06935:18 153.02692:51 153.04138:549	153.04138; C5H5N4O2; O=C1NC(=O)C=2NC=NC=2(N1)							
Uridine (not validated)_1017	463	471	0	0	0	0	488	484	1211	658	580	0	0	549	0	337	0	721	0	379	2663	0	382	0	0	0	0	0	0	0	0	NT_Root_Pos-889	NT_Root_Pos	2663	3.43	245.0781	1.8	[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	245.07812:2663 246.08148:821 247.08484:179	69.07008:21 84.08297:18 86.08932:33 86.09749:38 96.0033:23 98.06538:35 108.05247:24 111.08985:19 112.04742:16 113.03626:560 114.036:16 114.09037:20 115.03464:16 120.07972:25 129.06801:23 133.05035:17 137.04189:22 142.93124:35 143.03976:20 146.09436:19 156.05832:21 168.06282:16 171.06871:16 183.11212:18 207.97501:40 227.09:26 228.14516:19 245.07457:30	113.03626; C4H5N2O2; O=C1C=CNC(=O)N1				132.03831; C5H8O4; OCC1OCC(O)C1(O)			
Anatabine (not validated)_297	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8337	0	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-184	NT_LeafStem_Pos	8337	3.92	161.1087	1.77	[M+H]+	Anatabine	no MS/MS yet, but definitely this compound by considering RT	Annotated	3	Nicotine and derivatives	Nicotine and derivatives	10	C10H12N2	C1C=CCNC1C2=CN=CC=C2	SOPPBXUYQGUQHE-UHFFFAOYNA-N	HMDB=HMDB0004476,KNApSAcK=C00002017,ChEBI=CHEBI:2705,FooDB=FDB023374,BMDB=BMDB04476,PubChem=11388,UNPD=UNPD32449	161.10866:8337 162.11201:1914 163.11537:26752		no MS/MS yet, but definitely this compound by considering RT							
Nicotine (not validated)_322	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	123828	75630	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-196	NT_LeafStem_Pos	123828	5.09	163.1242	1.62	[M+H]+	Nicotine	MS/MS confirmed	Annotated	2	Nicotine and derivatives	Nicotine and derivatives	10	C10H14N2	N1=CC=CC(=C1)C2N(C)CCC2	SNICXCGAKADSCV-UHFFFAOYNA-N	HMDB=HMDB0001934;HMDB0014330,KNApSAcK=C00002057,ChEBI=CHEBI:17688;CHEBI:39162;CHEBI:59806;CHEBI:79008;CHEBI:138000,DrugBank=DB00184,SMPDB=PW_C008731,T3DB=T3D0799,FooDB=FDB003968;FDB030174,STOFF=STOFF_797,Urine=HMDB0001934;HMDB0014330,Saliva=HMDB0001934;HMDB0014330,Serum=HMDB0001934;HMDB0014330,PubChem=6950509;6919000;89594;942,PlantCyc=NICOTINE,UNPD=UNPD140781;UNPD19976	163.12421:123828 164.12756:13882 165.13092:956	66.68533:17 84.06451:33 84.08003:87 84.53007:29 92.04894:25 93.06891:16 95.25523:19 103.05013:82 105.06545:24 106.05212:16 106.06564:549 107.06483:32 115.04974:18 116.05772:19 117.05753:494 118.05946:109 119.05975:16 120.06206:16 120.07603:45 120.0827:209 121.08414:41 128.29312:16 130.03964:22 130.06544:1306 131.05806:89 131.07556:106 132.08167:1796 133.0791:60 133.08469:215 142.31078:20 145.00862:26 145.89612:25 162.94589:16 162.97717:24 163.08365:18 163.10005:17 163.12407:6101	163.12407; C10H15N2; N1=CC=CC(=C1)C2N(C)CCC2	132.08167; C9H10N; N1=CC=CC(=C1)CCCC	130.06544; C8H6N2; N1=CC=CC(=C1)C(NC)C	106.06564; C7H8N; N1=CC=CC(=C1)CC	31.0424; CH5N; NC	57.05843; C3H7N; NCCC		
Nicotine-N-oxide_482	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10931	6493	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-280	NT_LeafStem_Pos	10931	4.04	179.1188	1.82	[M+H]+	Nicotine-1'-N-oxide	Top hit was used by considering unique masses and taxonomy	Annotated	3	Nicotine and derivatives	Nicotine and derivatives	10	C10H14N2O	[O-][N+]2(C)(CCCC2(C1=CN=CC=C1))	RWFBQHICRCUQJJ-UHFFFAOYNA-N	HMDB=HMDB0001497,ChEBI=CHEBI:30734,SMPDB=PW_C001154,FooDB=FDB022656,BMDB=BMDB01497,Urine=HMDB0001497,Serum=HMDB0001497,PubChem=68107;409,PlantCyc=CPD-2743,UNPD=UNPD96993	179.11876:10931 180.12211:1348 181.12547:165	84.08186:16 92.05077:23 106.02888:17 115.05452:56 117.05984:119 118.06489:92 119.05097:145 123.03731:18 130.05133:20 130.06602:239 131.07155:26 132.08194:340 132.08728:140 132.15491:23 136.07541:115 142.97063:31 147.05156:29 147.08592:22 148.07611:32 148.08757:16 161.10886:21 165.05521:156 179.10326:27 179.12082:674	132.0819; C9H10N; N1=CC=CC(=C1)CCCC	130.066; C8H6N2; N1=CC=CC(=C1)C(NC)C			31.0428; CH5N; NC			
Hydroxypyridin + C5H10NO or 6-Hydroxypseudooxynicotine (not validated)_605	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2890	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-515	NT_Root_Pos	2890	3.46	195.1137	1.8	[M+H]+	6-hydroxypseudooxynicotine	Second hit was used by considering unique masses.	Annotated	3	Nicotine and derivatives	Nicotine and derivatives	10	C10H14N2O2	O=C(C=1C=NC(O)=CC=1)CCCNC	UMLOUOBDBGOHHR-UHFFFAOYSA-N	ChEBI=CHEBI:37754;CHEBI:58682,PubChem=25201146;439476	195.11372:2890 196.11707:453 197.12043:264	94.02503:18 119.46591:16 122.01906:34 122.0248:57 148.07587:28 149.09756:20 152.14864:16 164.06842:167 164.07724:109 165.07454:20 165.08751:36 166.09245:19 167.08456:18 179.10257:21 195.11497:47	164.06842; C9H10NO2; O=C(C=1C=NC(O)=CC=1)CCC				31.0466; CH5N; NC			
N-Fructosyl alliin - H2O_1715	37478	61468	2654	0	0	998	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	422	0	0	0	0	0	0	0	0	AC_Leaf_Pos-1206	AC_Leaf_Pos	61468	4.79	322.0964	1.86	[M+H]+	3-[(1E)-prop-1-ene-1-sulfinyl]-2-({[(2E)-3,4,5-trihydroxyoxan-2-ylidene]methyl}amino)propanoic acid	New metabolite was suggested.	Annotated	3	N-Fructosyl peptides	N-Fructosyl peptides	12	C12H19NO7S	C\C=C\S(=O)CC(N\C=C1\OCC(O)C(O)C1O)C(O)=O	OQAFURZDHYCZMF-DSXPNFDZNA-N	NA	322.09641:61468 323.09976:15300 324.10312:5994	53.66741:17 58.99524:24 70.7615:16 73.00771:26 73.0148:63 73.02411:16 73.03097:54 75.02737:23 82.06599:30 84.08609:20 86.98545:17 87.03705:17 88.02339:81 88.04179:62 89.03964:33 91.01023:73 91.0202:250 93.02637:19 94.06533:16 94.66383:19 96.04265:20 97.02971:17 97.03407:22 98.05611:39 99.04758:25 101.02845:23 103.04233:19 104.05025:16 108.04967:16 109.03256:19 109.04765:19 110.0264:19 110.03695:17 110.06152:114 112.02306:21 114.03758:21 114.0563:39 115.03847:17 115.04512:17 120.04176:18 121.07224:16 124.02625:16 124.03773:17 124.07801:18 126.03486:23 126.05359:21 127.10246:20 128.03503:19 128.05428:18 130.03464:18 131.01712:24 132.04739:25 133.01443:30 134.02783:132 134.03601:31 135.06631:24 136.04062:16 138.05559:19 143.05554:17 144.04604:17 144.06805:22 146.02733:23 147.98355:25 148.02013:59 150.03476:20 150.0517:37 152.06987:54 153.005:18 154.03763:17 154.04901:75 155.05034:25 155.61115:17 156.0659:71 158.02789:27 160.03806:16 160.04663:29 161.04684:17 161.0544:39 162.10219:18 166.04988:61 168.06622:181 169.06224:16 172.04802:21 178.05385:325 178.08432:18 180.01682:24 185.10078:18 186.08685:17 188.09929:16 190.03825:19 190.05585:18 196.04736:42 196.06409:153 199.08488:31 200.04317:35 201.99634:18 204.08627:17 204.11081:29 207.06694:42 210.05763:26 213.24062:20 214.07353:94 214.08235:52 215.07965:23 218.08777:16 224.04793:17 224.06952:41 224.08199:31 224.09785:86 225.07149:18 226.06789:19 226.08354:16 228.05774:36 228.06929:50 232.02751:18 232.05797:19 232.07271:229 232.08409:649 232.97537:22 233.08217:96 233.12204:17 233.70757:18 234.04466:17 234.0854:19 234.22475:20 240.07172:20 242.09163:86 248.8833:38 249.05544:18 250.0755:102 251.05766:16 251.09297:20 256.06766:58 256.07913:21 257.06412:20 258.07074:16 258.09061:20 259.08582:20 260.05341:17 260.06598:23 261.07355:23 268.06403:31 276.08377:17 276.09308:28 277.10559:18 278.07608:26 278.1124:30 280.09875:29 280.11349:23 293.10098:24 294.0722:24 295.10828:21 304.08981:66 304.10156:16 305.0947:54 315.95145:19 322.05286:44 322.09616:4434	232.08409; C9H14NO4S	178.05385; C6H12NO3S	91.0202; C3H7OS; O=SCC=C		90.02345; C3H6O3; OCC(O)CO			
N-Fructosyl alliin_1863	5152	4242	0	0	0	0	0	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_Pos-1092	AC_Bulb_Pos	5152	3.71	340.1097	1.66	[M+H]+	N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin	Top hit was used by condsidering unique masses and taxonomy	Annotated	3	N-Fructosyl peptides	N-Fructosyl peptides	12	C12H21NO8S	O=C(O)C(NCC1(O)(OCC(O)C(O)C1(O)))CS(=O)CC=C	HXMZQSGMNGTGGB-UHFFFAOYNA-N	HMDB=HMDB0040829,FooDB=FDB020650	340.10968:5152 341.11303:868 342.11639:768	61.02747:34 80.05089:21 97.02641:22 102.0542:19 106.02608:16 112.04046:36 112.04704:16 120.03931:25 124.04256:50 140.06903:18 154.04559:19 166.04298:17 167.03564:16 168.06358:37 169.00749:27 196.0495:23 196.0578:16 197.0677:27 214.07092:426 215.06856:18 232.08363:34 233.09088:23 244.09065:17 302.88995:21 303.4335:20 304.10049:47 304.40262:33 322.05246:16 322.09976:53 323.09348:18 326.1297:18 339.03107:38 340.09454:38 340.15982:18					90.02957; C3H6O3; OCC(O)CO	46.00734; CH2O2; O=CO		
N-Fructoryl cysteinylalanine + C2H5S_2260	3912	5493	0	0	0	0	0	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_Pos-1620	AC_Leaf_Pos	5493	3.74	415.1208	3.29	[M+H]+	N-Fructoryl cysteinylalanine + C2H5S	New metabolite was suggested by considering unique masses.	Annotated	3	N-Fructosyl peptides	N-Fructosyl peptides	14	C14H26N2O8S2	CCSSCC(NCC1(O)OCC(O)C(O)C1O)C(=O)NCCC(O)=O	PFYVANXTRYLUEB-UHFFFAOYNA-N	NA	415.12085:5493 416.1242:1316 417.12756:952	87.03754:25 114.05547:17 124.01761:16 127.035:17 130.05165:191 136.07469:17 157.06766:25 162.01945:22 162.02614:18 199.02548:21 202.00215:19 202.07808:20 203.07671:16 204.07924:29 233.15706:20 241.07602:16 253.07173:38 253.08231:16 255.06905:18 257.01755:17 282.18079:16 285.05466:17 286.05609:24 317.65479:23 331.0715:33 331.09402:33 332.08209:43 361.03204:19 361.08578:53 361.10077:21 361.11679:20 362.09427:16 379.07947:16 379.10367:77 381.09836:17 396.03879:49 397.08511:18 397.10895:51 397.12955:30 415.08765:33 415.11295:124 415.13074:36	130.05171; C5H8NO3; O=CCCC(N)C(=O)O				18.016; H2O; O			
N-Fructosyl gamma-glutamyl-S-methylcysteine_2319	41471	2803	2461	0	0	0	0	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_Pos-1298	AC_Bulb_Pos	41471	4.62	427.1379	2.12	[M+H]+	N-Fructosyl gamma-glutamyl-S-methylcysteine	New metabolite was suggested, in negative, there are 90.0277 and 162.0494 NLs.	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	427.13788:41471 428.14123:15523 429.14459:6632	61.45985:16 69.03371:90 76.03792:16 84.04614:34 98.05845:19 103.02557:40 106.18974:33 108.04566:16 109.02892:18 112.02328:20 112.03922:52 116.01347:182 116.02138:58 119.01879:52 125.03971:40 126.059:21 127.02241:18 130.05052:227 131.05136:17 133.03777:18 136.0146:21 138.05312:26 143.99957:19 144.01263:519 144.05356:17 144.06339:25 144.07074:16 145.01863:74 145.08144:18 146.00023:17 154.03015:22 154.04779:37 154.05547:43 155.04782:17 156.04828:24 156.06114:17 159.04045:20 160.00018:18 160.03822:20 162.00395:19 162.02016:26 162.05595:19 163.05785:17 164.05896:26 171.02098:16 171.0417:33 172.02313:17 174.05936:39 177.06303:22 180.08974:19 183.81482:20 184.06221:30 185.06416:16 193.04893:17 199.05341:35 201.08275:18 202.06903:96 203.05927:36 205.05833:38 213.0905:24 213.10316:21 215.05823:18 216.90169:20 223.07324:51 230.04839:405 231.04388:18 231.05623:18 232.04915:79 235.06982:31 236.02441:16 236.0498:16 239.04933:21 240.07858:17 241.05623:17 241.06888:18 241.08217:74 242.07076:19 243.09612:18 243.10678:16 246.07954:22 247.07027:27 248.05174:19 248.06487:170 249.0621:77 252.05107:16 252.34767:18 253.0769:35 255.04248:16 257.04651:16 257.056:21 257.06604:16 260.08731:28 260.10318:19 265.0777:49 265.08667:137 271.10132:20 278.00412:21 286.06616:18 298.06995:18 325.07022:46 325.08801:100 326.08234:16 327.08057:20 328.55338:20 332.09128:18 339.03976:20 343.06241:20 343.09259:810 343.10638:279 344.04169:17 344.10541:107 345.09375:24 346.10211:21 350.17593:16 355.09552:22 363.11792:17 372.35117:20 373.06171:25 373.10297:414 373.12335:177 374.08264:38 374.09644:24 374.11966:41 375.10046:19 375.11734:18 391.11072:536 391.12393:223 391.14572:17 392.08112:93 392.12326:130 393.11075:33 393.12494:33 394.12439:34 398.84018:17 409.02197:18 409.12625:947 409.13824:258 410.09793:20 410.13348:258 411.12332:63 412.12891:52 427.06204:18 427.12607:525 427.13934:1684	230.05089; C9H12NO4S	144.01074; C6H8O2S	130.04781; C5H8NO3	265.08667; C9H17N2O5S; O=C(O)CNC(=O)C(N)CSCC(C(=O)O)C	18.01197; H2O; O	162.0527; C6H10O5; OCC1OCC(O)C(O)C1(O)		
N-Fructosyl gamma-glutamyl-S-(1-propenyl)cysteine sulfoxide_2548	13326	777	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	0	AC_Bulb_Pos-1369	AC_Bulb_Pos	13326	4.12	469.1483	1.83	[M+H]+	N-Fructosyl gamma-glutamyl-S-(1-propenyl)cysteine sulfoxide	New metabolite was suggested.	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	469.14835:13326 470.1517:4881 471.15506:1868	81.03384:47 89.0421:22 97.03071:47 113.04346:22 126.05618:21 126.06741:30 130.04541:34 130.05415:117 131.06564:21 135.07152:23 136.04092:16 152.98331:16 154.05475:81 155.048:22 162.06133:27 164.07358:19 168.07343:28 171.07478:16 172.06099:17 177.05748:29 178.04454:16 178.05795:17 192.07816:16 194.08842:17 196.06645:25 200.04915:69 201.05765:16 202.05675:25 208.05945:229 209.05695:35 210.07918:17 212.99384:27 217.08301:24 220.05998:17 226.06548:17 227.07605:19 228.07915:19 228.08768:28 238.0697:145 238.0905:35 239.07635:61 256.08072:51 274.09738:256 275.08899:17 295.07175:49 295.09082:84 295.10269:103 319.09015:20 325.10788:86 325.12616:17 343.11334:116 344.11377:24 361.11612:50 361.13257:73 362.12946:18 374.03177:22 379.13162:82 379.14651:105 380.14334:24 386.12357:17 415.11478:18 451.14227:93 451.16644:44 452.1394:32 452.15936:20 469.14722:704	130.0542; C5H8NO3							
N-Fructosyl isoleucylglutamate_2297	964	1980	0	0	0	0	0	0	593	0	0	0	0	0	1058	0	0	807	0	400	3406	0	0	2240	0	0	0	0	0	0	0	NT_Root_Pos-1983	NT_Root_Pos	3406	3.53	423.1994	2.07	[M+H]+	UNPD151965	Top hit was used by considering unique masses.	Annotated	3	N-Fructosyl peptides	N-Fructosyl peptides	17	C17H30N2O10	O=C(O)CCC(NC(=O)C(NCC1(O)(OCC(O)C(O)C1(O)))C(C)CC)C(=O)O	OJDUYMYADCXNAN-UHFFFAOYNA-N	UNPD=UNPD151965	423.1994:3406 424.20275:1177 425.20611:296	71.04711:25 86.10384:36 130.05109:16 161.11226:31 164.09973:20 192.10564:17 208.069:17 210.11949:22 228.08716:25 237.961:20 261.14706:36 292.1431:16 338.1633:22 339.14496:18 339.16:18 340.15106:39 359.19977:20 369.17365:49 387.18063:16 405.17923:62 421.22153:16 423.19955:149	86.10384; C5H12N; NCC(C)CC				85.03625; C3H3NO2	162.05249; C6H10O5; CC1(O)OCC(O)C(O)C1O		
N-Fructosyl glutamylphenylalanine_2490	5157	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	AC_Bulb_Pos-1350	AC_Bulb_Pos	5157	3.71	457.1835	3.16	[M+H]+	N-Fructosyl glutamylphenylalanine	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	457.1835:5157 458.18685:1648 459.19021:447	97.03547:18 114.05749:17 120.07735:37 130.04848:22 131.04692:17 166.09048:20 174.05791:42 185.17258:23 186.09109:46 196.15544:25 197.12149:21 208.04956:19 208.06047:121 218.08163:23 232.10533:16 246.14934:22 274.09732:20 305.71381:19 373.12915:49 373.1485:51 374.1489:20 376.16827:16 385.13507:32 403.14664:47 414.26849:42 421.13498:18 421.1582:36 422.14166:39 422.17288:32 439.16943:52 439.19678:24 457.1405:41 457.18109:368	166.09048; C9H12NO2; O=C(O)C(N)CC1=CC=CC=C1	130.04848; C5H8NO3; O=CC(N)CCC(=O)O	218.08163; C12H12NO3; O=C(O)C(NC(=O)CC)CC1=CC=CC=C1					
N-Fructosyl S-(2-carboxypropyl)glutathione_2855	11247	0	2480	0	0	0	0	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_Pos-1802	AC_Bulb_Pos	11247	4.05	556.1812	2.4	[M+H]+	N-Fructosyl S-(2-carboxypropyl)glutathione	Annotated in negative	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	556.18115:2480 557.1845:1143 558.18786:288	112.03375:20 116.02292:30 130.04756:18 144.04193:51 148.07394:18 162.05865:27 172.1187:30 192.07201:16 194.08313:18 208.06461:45 230.04625:48 230.06245:20 238.06305:21 238.07211:16 239.06877:18 265.08438:56 266.09097:38 274.09277:37 275.09201:20 373.12708:20 472.1489:17 538.1781:27 539.1712:17 556.1521:17 556.18079:225	(Neg)128.0371; C5H6NO3	(Neg)143.044; C5H7N2O3	(Neg)179.0442; C8H7N2O3					
N-Fructosyl isoleucine_1496	27568	21212	5596	0	0	0	1358	1394	2762	0	0	10159	0	18771	23255	2248	0	6772	0	9932	22609	0	2783	26002	1102	367	0	0	0	0	0	AC_Bulb_Pos-884	AC_Bulb_Pos	27568	4.44	294.1558	1.98	[M+H]+	N-(1-Deoxy-1-fructosyl)isoleucine	Top hit was used by considering unique masses.	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	294.15576:27568 295.15911:6315 296.16247:990	69.03316:30 81.03683:23 85.02905:17 85.08762:33 86.09703:88 87.03154:22 88.03582:70 97.03387:46 99.03583:18 101.02315:24 111.04214:46 112.03733:86 113.04412:21 123.03964:16 127.03476:16 128.11024:25 129.11214:20 132.10081:18 132.1058:53 143.05652:21 144.1041:79 152.09995:48 152.10629:21 153.10675:18 161.07066:45 165.10548:17 170.11772:17 174.10162:50 182.117:22 194.11832:33 203.85292:16 212.11781:68 212.12724:254 213.13351:23 220.08749:16 230.11096:21 230.13661:540 230.15112:84 231.14203:76 232.12991:16 248.15376:26 248.16039:42 249.15826:20 258.1236:136 258.13803:467 258.15002:104 259.13858:138 259.15494:34 260.13391:22 262.05093:17 276.14648:1983 276.1666:153 277.1496:223 278.15399:26 278.16238:17 294.1604:374 294.18881:23	276.14648; C12H22NO6; O=C(O)C(NCC1OC(CO)C(O)C1(O))C(C)CC	230.13661; C11H20NO4; OCC1OC(CNCC(C)CC)C(O)C1(O)			18.01392; H2O; O	46.00987; CH2O2; O=CO		
N-Fructosyl isoleucine_1287	78419	55852	13859	1382	1241	0	2367	2652	5137	588	0	25608	0	44611	44906	4902	0	12772	0	26606	56385	0	7691	62658	0	803	0	0	0	0	468	OS_Root_Pos-925	AC_Bulb_Pos	78419	4.89	276.1445	1.99	[M-H2O+H]+	N-(1-Deoxy-1-fructosyl)isoleucine	Top hit was used by considering unique masses.	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	276.14447:62658 277.14782:12945 278.15118:1775	71.05087:16 81.03478:16 85.03242:32 86.04133:20 86.09642:199 87.02954:181 88.0363:47 88.04053:47 88.04582:22 89.01427:17 95.08402:16 96.04424:17 96.08407:31 97.02422:39 97.03031:40 97.04564:30 97.05465:26 98.02988:22 98.05215:49 98.05777:15 98.08247:22 98.09595:61 99.04147:27 101.01435:59 109.02913:29 112.0298:30 112.04012:105 114.05249:16 114.05879:33 115.03645:18 115.5367:21 116.10381:24 124.0686:18 127.04034:18 129.05344:33 129.11351:17 132.10204:185 132.10942:40 138.05995:23 138.06833:20 138.09352:24 142.11983:18 143.05951:40 143.06964:30 144.06963:23 144.10341:85 145.04062:25 145.06151:20 145.10027:25 145.10854:17 146.11969:30 156.05537:24 158.12486:20 161.06883:104 164.09352:20 164.10539:31 164.11342:107 166.1226:35 168.10263:20 170.12415:18 174.07191:18 174.11441:25 194.11508:21 194.12436:33 198.10687:21 210.10883:64 210.12267:16 212.12827:247 212.14452:16 213.13937:62 230.11023:23 230.13763:617 231.11098:26 231.14156:75 231.15645:76 232.07266:16 236.92044:17 240.11235:17 241.12451:23 247.91194:22 248.1418:46 248.16838:45 249.15376:25 258.08292:17 258.12943:553 258.13974:347 259.11948:17 259.13849:168 260.13431:27 273.3251:17 276.0972:40 276.11823:55 276.14539:2460	86.09642; C5H12N; NCC(C)CC	164.11342; C6H14NO4; OCC1OC(CN)C(O)C1(O)			18.01596; H2O; O	46.00776; CH2O2; O=CO		
N-Fructosyl phenylalanine_1767	7495	8529	2053	0	0	0	721	1047	1528	0	415	5391	0	12618	3686	738	0	2530	0	3065	7712	0	1135	8326	0	0	0	0	0	0	0	LE_Ripe_Pos-1014	LE_Ripe_Pos	12618	4.1	328.1388	2.33	[M+H]+	N-(1-Deoxy-1-fructosyl)phenylalanine	Second hit was used by considering unique masses.	Annotated	3	N-Fructosyl amino acids	N-Fructosyl amino acids	15	C15H21NO7	O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))CC2=CC=CC=C2	FAVRCIXPIVJIPN-UHFFFAOYNA-N	HMDB=HMDB0037846,FooDB=FDB016997	328.13882:12618 329.14217:2358 330.14553:291	84.04652:24 87.03376:17 91.05263:21 97.02886:74 99.04847:29 102.04152:18 103.05755:26 105.07619:31 107.04939:21 108.05252:21 120.04621:25 120.08059:43 120.14288:16 127.031:31 130.0569:20 131.04918:18 132.07791:17 132.08386:28 132.09128:24 133.09564:19 143.06264:20 143.07303:18 143.08362:33 144.05994:21 144.08383:55 145.08784:17 154.07675:21 155.66354:17 161.07397:20 162.09048:50 165.05876:16 166.07921:60 166.09326:23 167.06583:27 167.09734:24 170.08133:16 178.08365:16 182.09711:24 198.08943:20 219.95486:16 234.10812:18 264.11343:19 264.12921:59 265.121:43 292.08444:16 292.11557:143 292.13:19 292.92108:17 292.95941:25 293.11493:20 293.13474:47 293.28192:20 310.12982:563 311.10922:25 311.11685:58 311.13666:59 312.13861:19 328.12088:43 328.14215:233	166.0862; C9H12NO2				18.0098; H2O; O	46.006; CH2O2; O=CO		
N-Fructosyl tyrosine_1892	2760	2387	839	0	0	0	0	0	0	0	0	1456	0	1846	784	0	0	524	0	631	0	0	553	3267	0	0	0	0	0	0	0	OS_Root_Pos-1400	OS_Root_Pos	3267	3.51	344.1332	1.82	[M+H]+	N-(1-Deoxy-1-fructosyl)tyrosine	Top hit was used by considering unique masses. Unique mass is found in MS1	Annotated	3	N-Fructosyl amino acids	N-Fructosyl amino acids	15	C15H21NO8	O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))CC2=CC=C(O)C=C2	QLJKHQIODQKMNW-UHFFFAOYNA-N	HMDB=HMDB0037845,FooDB=FDB016996	344.13321:3267 345.13656:542 346.13992:148	58.02929:23 85.03045:22 107.05181:16 119.05608:21 136.07602:19 137.01836:24 147.04984:32 148.07898:23 151.09683:18 179.0771:16 181.09563:22 187.13368:33 199.98122:20 212.96806:27 280.11545:18 284.10666:16 298.13129:17 308.07053:23 308.1062:33 311.12744:17 326.12466:208 326.14349:48 327.12576:39 331.05588:18 344.11942:25 344.13599:80	(MS1) 182.082; C9H12NO3; O=C(O)C(N)CC1=CC=C(O)C=C1							
Dehydrophytosphingosine (not validated) - 2H_1666	361	2250	4680	0	0	0	0	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_Pos-1141	AC_Root_Pos	4680	3.67	314.2691	7.04	[M+H]+	Dehydrophytosphingosine - 2H	New metabolite was proposed by considering unique masses.	Annotated	3	Phytosphingosine	Lipids	18	C18H35NO3	CCCCCCCCC\C=C\C=C\CC(O)C(O)C(N)CO	WWXZQFWOWANITM-AQASXUMVNA-N	NA	314.26913:4680 315.27248:1374 316.27584:245	118.98322:16 133.01018:17 274.8584:27 275.19504:18 314.22516:20 314.26328:360 314.27661:75	314.2633; C18H36NO3							
Dehydrophytosphingosine (not validated, isomer of 1677)_1679	3172	14486	62239	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	547	AC_Root_Pos-1146	AC_Root_Pos	62239	4.79	316.2861	7.3	[M+H]+	Dehydrophytosphingosine	Top hit was used by considering unique masses.	Annotated	3	Phytosphingosine	Lipids	18	C18H37NO3	OCC(N)C(O)C(O)CCCC=CCCCCCCCCC	CQKNELOTFUSOTP-UHFFFAOYNA-N	HMDB=HMDB0038057,ChEBI=CHEBI:20386;CHEBI:83175,FooDB=FDB017268,LipidMAPS=LMSP01030002;LMSP01080009,PlantCyc=CPD-10693,UNPD=UNPD107172;UNPD142582;UNPD67326	316.2861:62239 317.28945:14804 318.29281:1332	53.44107:53 58.44389:22 60.0374:31 60.04208:58 60.04834:36 67.054:28 68.05128:17 83.08672:26 90.05482:20 94.06367:20 94.07171:17 97.10142:22 109.0993:16 110.10832:17 124.01147:21 140.10001:17 154.16533:37 183.01453:24 193.19727:18 212.23312:103 213.24109:19 236.22659:35 237.23717:17 242.2464:45 242.2529:19 250.23575:16 250.25497:159 252.25449:29 254.2617:18 262.25769:22 263.23904:16 269.2439:20 280.2384:16 280.26627:79 281.28403:17 283.43243:23 298.24658:35 298.27789:160 298.29291:51 299.24811:22 299.27585:17 299.29184:20 316.21771:23 316.25757:41 316.28586:5098 316.34232:32	316.28586; C18H38NO3; OCC(N)C(O)C(O)CCCC=CCCCCCCCCC							
Dehydrophytosphingosine (not validated, isomer of 1679)_1677	1037	784	0	0	0	1321	3078	0	1004	910	1170	2532	1934	816	0	0	0	0	0	353	2849	0	0	0	2106	1613	0	0	0	0	0	GG_Root_Pos-1543	GG_Root_Pos	3078	3.49	316.2846	7.59	[M+H]+	Dehydrophytosphingosine	Top hit was used by considering unique masses.	Annotated	3	Phytosphingosine	Lipids	18	C18H37NO3	OCC(N)C(O)C(O)CCCC=CCCCCCCCCC	CQKNELOTFUSOTP-UHFFFAOYNA-N	HMDB=HMDB0038057,ChEBI=CHEBI:20386;CHEBI:83175,FooDB=FDB017268,LipidMAPS=LMSP01030002;LMSP01080009,PlantCyc=CPD-10693,UNPD=UNPD107172;UNPD142582;UNPD67326	316.28458:3078 317.28793:1320 318.29129:117	60.0439:24 110.10194:27 121.10109:17 126.08968:19 280.26337:18 298.27341:18 298.28128:33 299.17633:23 316.2421:20 316.28833:183	316.2883; C18H38NO3; OCC(N)C(O)C(O)CCCC=CCCCCCCCCC				H2O loss			
Phytosphingosine (not validated, isomer of 1697)_1696	1901	604	0	0	0	0	0	0	0	0	0	1329	658	1058	0	0	0	0	0	0	2060	0	640	3441	0	0	0	2246	10467	1397	2489	ZM_Root_Pos-861	ZM_Root_Pos	10467	4.02	318.2998	7.82	[M+H]+	Phytosphingosine	MS/MS confirmed	Annotated	2	Phytosphingosines	Lipids	18	C18H39NO3	OCC(N)C(O)C(O)CCCCCCCCCCCCCC	AERBNCYCJBRYDG-UHFFFAOYNA-N	HMDB=HMDB0004610,KNApSAcK=C00007543,ChEBI=CHEBI:46961;CHEBI:64124;CHEBI:73479,YMDB=YMDB00285;YMDB01101,FooDB=FDB016097;FDB023381;FDB030507,STOFF=STOFF_6808,BMDB=BMDB04610,LipidMAPS=LMSP01030001,PubChem=56927898;122121,PlantCyc=PHYTOSPINGOSINE,UNPD=UNPD168973;UNPD186473;UNPD74655	318.29977:10467 319.30312:2135 320.30648:95	74.05903:16 79.0526:29 90.50224:28 113.95408:20 189.16136:31 238.25726:17 282.27829:37 300.27933:41 300.28934:84 318.24466:18 318.29865:495 318.31876:35	318.2986; C18H39NO3; OCC(N)C(O)C(O)CCCCCCCCCCCCCC				18.0311; H2O; O			
Phytosphingosine (not validated, isomer of 1696)_1697	0	0	979	0	0	367	796	0	696	0	628	797	0	0	0	0	0	0	0	0	0	0	0	0	0	426	0	1129	0	756	0	ZM_Leaf_Pos-788	ZM_Leaf_Pos	1129	3.05	318.2994	7.96	[M+H]+	Phytosphingosine	MS/MS confirmed, isomer of 1967	Annotated	2	Phytosphingosines	Lipids	18	C18H39NO3	OCC(N)C(O)C(O)CCCCCCCCCCCCCC	AERBNCYCJBRYDG-UHFFFAOYNA-N	HMDB=HMDB0004610,KNApSAcK=C00007543,ChEBI=CHEBI:46961;CHEBI:64124;CHEBI:73479,YMDB=YMDB00285;YMDB01101,FooDB=FDB016097;FDB023381;FDB030507,STOFF=STOFF_6808,BMDB=BMDB04610,LipidMAPS=LMSP01030001,PubChem=56927898;122121,PlantCyc=PHYTOSPINGOSINE,UNPD=UNPD168973;UNPD186473;UNPD74655	318.29944:1129 319.30279:279 320.30615:70	300.27405:16 318.30515:54	318.2944; C18H39NO3; OCC(N)C(O)C(O)CCCCCCCCCCCCCC				18.0311; H2O; O			
LPE 16:0_2476	1128	949	4516	721	1232	0	0	0	0	0	0	2877	1522	3133	1413	455	562	3436	1686	0	1626	0	2671	2934	0	0	0	1084	1682	8387	1513	ZM_Seed_Pos-403	ZM_Seed_Pos	8387	3.92	454.2928	10.02	[M+H]+	LysoPE(16:0/0:0)	MS/MS confirmed	Annotated	2	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	454.29282:8387 455.29617:1727 456.29953:425	62.06039:60 98.98452:22 240.21123:16 283.28027:42 313.27191:250 314.28574:96 375.26187:16 436.2677:77 436.2973:70 438.27792:17 439.30136:37 454.2608:37 454.28122:162 454.29953:99 454.32458:17					141.02762; C2H8NO4P; O=P(O)(O)OCCN			
LPE 18:3_2582	0	0	0	0	0	3070	1701	564	0	515	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2929	1301	0	800	0	0	0	ST_LeafStem_Pos-1849	GG_LeafStem_Pos	3070	3.49	476.2756	8.73	[M+H]+	LysoPE 18:3	Top hit was used	Annotated	3	LysoPE	Lipids	23	C23H42NO7P	O=C(OC(CO)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCCCCC	QYXNIRQICOBIAE-CSLWLMPESA-N	HMDB=HMDB0011478,FooDB=FDB028194,BMDB=BMDB11478,LipidMAPS=LMGP02050042,Feces=HMDB0011478	476.27557:2929 477.27892:832 478.28228:107	225.16745:22 335.22189:23 335.24539:28 335.27499:42 416.63428:21 436.47397:20 458.19336:18 458.24466:20 458.27078:17 459.26984:19 476.26517:136 476.29523:19					141.0198; C2H8NO4P			
LPE 18:2_2592	0	0	0	0	0	1789	2226	462	0	0	2589	0	0	0	0	0	0	0	0	0	0	0	0	0	2082	2556	0	1138	3189	0	1214	ZM_Root_Pos-1157	ZM_Root_Pos	3189	3.5	478.2945	9.24	[M+H]+	LysoPE 18:2	Top hit was used.	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	478.29446:3189 479.29781:1038 480.30117:85	69.04463:20 95.08425:46 109.09956:25 337.22388:17 337.2493:18 337.27298:319 338.28384:58 338.3172:21 339.27756:20 340.28052:24 349.97351:18 460.26819:24 478.25131:20 478.28812:125 478.31384:40					141.0151; C2H8NO4P			
LPE 18:1_2600	0	0	0	0	0	0	0	0	0	0	0	787	0	751	0	0	0	0	499	0	0	0	437	0	0	0	0	0	0	3274	0	ZM_Seed_Pos-447	ZM_Seed_Pos	3274	3.52	480.3097	10.23	[M+H]+	LysoPE 18:1	Top hit was used.	Annotated	3	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	480.30966:3274 481.31301:887 482.31637:431	155.01093:24 339.28238:19 339.29868:49 480.28458:17 480.32474:92					141.01102; C2H8NO4P			
HexCer t18:0_2650	0	0	5590	0	0	0	0	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_Pos-1698	AC_Root_Pos	5590	3.75	494.3318	4.55	[M+H]+	HexCer[NP](t16:0/2:0)		Annotated	3	Phytosphingosine	Lipids	24	C24H47NO9	CCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O	IAPUZRMYFXZQIM-UHFFFAOYNA-N	NA	494.33185:5590 495.3352:2415 496.33856:420	90.05625:16 97.02974:16 121.10387:30 175.11259:16 247.77434:16 251.17676:18 278.22995:19 314.23715:24 314.25165:38 314.2691:225 314.28357:42 314.29611:18 315.27216:59 328.09521:16 332.24051:31 332.26892:110 332.28183:203 333.28226:79 442.64221:16 494.27002:20 494.3363:568	332.28183; C18H38NO4; O=C(NC(CO)C(O)C(O)CCCCCCCCCCCC)C	314.2691; C18H36NO3; O=C(NC(C)C(O)C(O)CCCCCCCCCCCC)C			162.084; C6H10O5; OCC1OCC(O)C(O)C1(O)	18.00127; H2O; O		
LPC 16:0_2662	0	0	0	0	0	5656	3516	3422	1319	3340	3829	0	0	0	0	0	0	0	0	0	0	0	0	0	12619	15569	988	0	0	0	0	ST_Root_Pos-1560	ST_Root_Pos	15569	4.19	496.3398	9.91	[M+H]+	LysoPC 16:0	MS/MS confirmed	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	496.33981:15569 497.34316:5534 498.34652:1140	85.10239:20 104.09088:20 104.10757:144 105.10567:20 124.99729:30 183.87761:21 184.07292:767 185.07227:33 185.09189:30 195.96243:32 198.07582:18 251.23705:17 257.24759:31 313.2634:21 419.26553:21 459.8197:20 464.31708:17 477.04944:20 478.32211:95 479.32288:20 479.33795:20 495.97867:18 496.33557:1256	184.07292; C5H15NO4P; O=P([O-])(O)OCC[N+](C)(C)C	104.10757; C5H14NO; OCC[N+](C)(C)C						
LPC 16:0_2660	3680	2643	18825	2018	3998	0	0	0	0	0	0	15126	3569	63469	4673	920	1471	3203	7763	2133	1561	0	15181	3108	0	0	0	2735	1916	73163	3209	ZM_Seed_Pos-465	ZM_Seed_Pos	73163	4.86	496.3402	10.05	[M+H]+	LysoPC 16:0	MS/MS confirmed	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	496.34024:73163 497.34359:22361 498.34695:3692	86.09949:80 96.08827:24 104.10719:1544 104.63943:16 105.11232:120 106.11614:22 124.99854:142 137.13405:18 163.0172:24 166.04752:23 166.06334:64 168.48148:37 184.07442:2760 185.04961:21 185.07904:223 186.09058:37 201.16783:27 260.81821:33 313.26685:105 313.28436:101 314.25861:21 314.27298:19 314.29019:65 353.5195:25 419.23663:40 419.25452:80 453.33951:27 478.15964:18 478.28094:23 478.31082:120 478.32553:412 478.3588:20 478.38922:30 479.30811:45 479.33307:190 480.31607:16 496.1362:17 496.26535:46 496.30377:105 496.33957:5647 496.42358:18	184.07442; C5H15NO4P; O=P([O-])(O)OCC[N+](C)(C)C	104.10719; C5H14NO; OCC[N+](C)(C)C						
LPC 18:3_2742	0	0	0	0	0	6345	4091	1682	0	507	5859	0	1158	0	438	0	0	0	531	0	0	0	0	0	7797	0	0	3750	406	0	1062	ST_LeafStem_Pos-1956	ST_LeafStem_Pos	7797	3.89	518.3223	8.75	[M+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)CCCCC=CCC=CCC=CCCCCC	MRTUWVDDQVMUCR-UHFFFAOYNA-N	HMDB=HMDB0010387,ChEBI=CHEBI:88698,FooDB=FDB027538,BMDB=BMDB10387,LipidMAPS=LMGP01050128,Serum=HMDB0010387	518.32233:7797 519.32568:2841 520.32904:600	86.09496:60 86.10074:31 104.09997:60 104.10764:147 125.00124:74 130.19385:27 163.11029:20 184.071:359 184.0782:131 185.07323:39 186.09041:26 333.17017:18 357.09247:19 405.14703:27 500.3118:107 501.26544:20 501.3136:30 518.26904:44 518.32275:552 518.35107:36	184.07292; C5H15NO4P; O=P([O-])(O)OCC[N+](C)(C)C	104.10757; C5H14NO; OCC[N+](C)(C)C						
LPC 18:3_2744	0	339	951	1669	519	0	0	0	0	0	0	3622	0	32289	3471	0	0	509	2869	774	0	0	2777	0	0	0	0	2938	0	1686	0	LE_Ripe_Pos-1628	LE_Ripe_Pos	32289	4.51	518.3263	8.85	[M+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)CCCCC=CCC=CCC=CCCCCC	MRTUWVDDQVMUCR-UHFFFAOYNA-N	HMDB=HMDB0010387,ChEBI=CHEBI:88698,FooDB=FDB027538,BMDB=BMDB10387,LipidMAPS=LMGP01050128,Serum=HMDB0010387	518.32629:32289 519.32964:11067 520.333:1596	67.05758:23 86.09468:47 86.10485:21 95.08897:16 104.10987:396 104.11783:40 105.11201:49 107.12321:20 120.09402:23 125.00007:103 125.00935:16 125.39157:45 132.10168:28 159.11388:21 166.05954:16 166.06737:23 167.06898:22 183.34892:16 184.05606:38 184.07628:1343 185.07649:106 185.0858:63 193.13762:18 256.52982:16 258.09958:23 311.04831:17 335.25668:19 441.23453:16 447.51215:18 500.30557:186 500.31967:117 500.34146:22 501.28198:34 501.31439:113 516.25519:16 518.25159:40 518.32648:2584	184.05606; C5H15NO4P; O=P([O-])(O)OCC[N+](C)(C)C							
LPC 18:3_2743	0	0	0	0	0	0	0	0	0	0	0	0	622	0	0	0	0	0	0	781	0	0	1416	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1375	OS_LeafStem_Pos	1416	3.15	518.3243	8.93	[M+H]+	LysoPC 18:3	Top hit was used.	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	518.32434:1416 519.32769:317 520.33105:59	86.09458:18 93.06736:16 104.10546:27 165.12747:20 184.07359:96 374.0285:19 501.31201:17 518.26807:17 518.31647:120 518.33606:34	184.0736							
LPC 18:2_2754	0	0	7686	422	484	10843	9990	2303	0	1296	12636	4941	1741	13814	0	0	342	468	1647	0	0	461	2747	0	10158	20368	739	3605	3887	6649	2898	LE_Ripe_Pos-1646	ST_Root_Pos	20368	4.31	520.3401	9.31	[M+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	520.34015:13814 521.3435:5221 522.34686:1361	69.99632:26 86.09555:23 104.10948:16 166.06967:33 183.76735:17 184.04495:46 184.07314:1709 184.35901:17 185.07362:33 185.0816:65 187.08888:20 266.18988:20 460.9653:17 502.31998:62 503.3046:21 503.33203:17 504.36569:16 519.30957:16 520.28943:25 520.3244:220 520.34656:533 520.38141:47	184.05606; C5H15NO4P; O=P([O-])(O)OCC[N+](C)(C)C							
LPC 18:2_2753	3513	1397	65062	2325	2701	0	0	0	0	0	0	38910	1639	120384	467	350	679	662	9078	861	342	0	11923	344	0	0	0	1376	1907	54198	1411	LE_Ripe_Pos-1647	LE_Ripe_Pos	120384	5.08	520.3408	9.52	[M+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	520.34076:120384 521.34411:35717 522.34747:6448	60.08482:23 66.30005:20 83.04853:16 83.08409:30 86.09673:281 95.08684:33 104.10774:2333 104.15543:16 105.10903:170 106.11203:33 109.10069:36 114.16095:17 121.10263:22 123.11948:19 124.98752:30 125.0022:210 133.10046:19 137.13072:25 163.0127:18 163.02519:16 166.06102:84 166.07082:63 177.16162:16 177.77882:30 181.03116:20 184.02757:18 184.0368:16 184.05707:57 184.07515:5082 184.14511:23 185.05206:18 185.07664:433 185.52209:17 186.08522:71 186.35011:18 186.63885:33 187.90083:18 221.00967:20 235.92841:33 258.10553:16 258.11627:18 259.11887:16 305.25565:20 307.25925:16 332.59119:22 337.2598:28 338.28601:46 339.27429:18 356.16193:17 369.18185:17 381.67795:18 438.30789:16 439.1651:27 443.25989:74 502.29941:61 502.3284:875 503.31448:89 503.33243:120 503.35986:28 504.12885:51 504.33099:34 505.3222:16 506.80829:20 511.42172:18 518.32629:17 519.30017:16 519.31885:17 519.65466:16 519.88367:23 520.2334:16 520.24762:17 520.28595:47 520.34082:10624 520.47052:23	184.07515; C5H15NO4P	104.10774; C5H14NO; OCC[N+](C)(C)C						
LPC 18:1_2760	0	0	0	0	0	1368	1955	0	0	536	1126	1709	0	4484	0	0	0	0	343	0	0	0	1180	0	538	1101	0	612	369	5846	443	ZM_Seed_Pos-510	ZM_Seed_Pos	5846	3.77	522.357	10.09	[M+H]+	LysoPC 18:1	Top hit was used.	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	522.35699:5846 523.36034:1454 524.3637:230	86.09853:49 104.10803:78 104.66053:16 125.00357:50 169.08299:16 184.04878:17 184.07497:857 185.07797:129 226.01241:17 263.54639:24 282.01184:25 296.02963:19 339.30328:26 401.33591:21 432.94772:16 504.33203:50 504.35187:17 522.34198:240 522.36517:155	184.07497; C5H15NO4P							
LPC 18:1_2759	952	311	3554	627	939	0	0	0	0	0	0	8541	0	43642	0	0	477	0	1889	0	496	0	6469	0	0	0	0	0	0	34306	624	LE_Ripe_Pos-1662	LE_Ripe_Pos	43642	4.64	522.3563	10.28	[M+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	522.35626:43642 523.35961:13935 524.36297:2679	60.0773:22 67.05256:35 86.09634:100 86.10052:171 104.10822:1004 105.11687:18 119.69479:16 124.99422:49 125.00333:133 153.12077:16 163.01213:33 184.05048:21 184.07597:2548 185.0717:70 186.07805:111 197.24118:40 258.11859:16 333.86047:17 339.29535:89 339.30789:66 436.12561:16 446.25201:17 504.32291:52 504.35312:299 505.33145:16 505.35849:111 506.33926:21 522.18622:16 522.26123:16 522.30908:66 522.35577:5507	184.07597; C5H15NO4P; O=P([O-])(O)OCC[N+](C)(C)C							
MalonylHexCer t18:0_2942	0	0	6217	0	0	0	0	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_Pos-1852	AC_Root_Pos	6217	3.79	580.3347	4.79	[M+H]+	MalonylHexCer[NP](t16:0/2:0)	New metabolite was suggested	Annotated	3	Phytosphingosine	Lipids	27	C27H49NO12	CCCCCCCCCCCCC(O)C(O)C(COC1OC(CC(C(O)=O)C(O)=O)C(O)C(O)C1O)NC(C)=O	TZNOUJCNSUIBIN-UHFFFAOYNA-N	NA	580.33466:6217 581.33801:3066 582.34137:531	93.06993:22 157.04951:16 188.12234:16 210.22818:18 243.66029:33 279.19891:66 296.24533:16 296.26312:23 314.23755:17 314.26843:71 314.28842:17 315.27652:35 332.26047:16 332.28671:55 332.29822:31 333.28278:33 340.58237:18 464.56528:33 518.09961:19 536.35333:16 538.33636:16 579.14484:16 580.32928:651	332.28183; C18H38NO4; O=C(NC(CO)C(O)C(O)CCCCCCCCCCCC)C	314.2691; C18H36NO3; O=C(NC(C)C(O)C(O)CCCCCCCCCCCC)C			248.06881; C10H16O7; OCC1OC(OC(O)CC=C)C(O)C(O)C1(O)			
Hexosyl LPE 16:0_3049	0	0	0	0	0	0	0	0	0	0	0	0	0	11405	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-1922	LE_Ripe_Pos	11405	4.06	616.3461	9.72	[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	616.34607:11405 617.34942:3516 618.35278:572	79.0584:16 85.0304:20 122.06436:64 134.06656:20 135.05779:19 141.07339:19 141.08076:29 142.04984:33 152.07141:20 153.0701:16 153.07864:25 170.08389:34 188.06688:16 188.09137:128 188.10002:42 189.0956:35 220.0307:22 294.07416:17 304.10004:21 306.08276:23 313.271:395 314.27472:97 428.33984:24 437.28406:47 514.26843:45 514.29175:36 532.26904:16 532.28796:33 532.31293:102 533.30841:16 562.28876:38 580.24158:20 598.33984:157 599.32935:32 599.35443:16 615.24939:39 616.30011:34 616.34052:761 616.3667:167	Fragment of MAG (313.271); basically should be annotated by negative				Many H2O loss			
Hexosyl LPE 18:2_3108	0	429	7384	0	0	0	0	0	0	0	0	0	0	21445	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	AC_Root_Pos-1943	LE_Ripe_Pos	21445	4.33	640.3441	9.21	[M+H]+	LysoHexPE 18:2	New metabolite, assigned by negative ion mode	Annotated	3	LysoHexPE	Lipids	29	C29H54NO12P	CCCCCCCCCCCCC\C=C\C=C\C(=O)OCC(O)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O	MNNGEUSDGJJARF-JLXBFWJWNA-N	NA	640.34406:7384 641.34741:2419 642.35077:597	122.06202:36 128.07686:23 188.09955:30 192.04395:16 220.03395:20 224.1282:22 312.93213:18 319.2677:29 337.26953:85 337.28537:45 339.27722:31 355.21548:21 445.29868:25 467.36804:22 538.28668:74 538.31061:40 538.32306:18 539.25836:37 539.28583:16 556.23975:17 556.26239:18 556.30121:40 557.27301:16 557.30902:41 586.29736:17 586.32336:37 604.30615:100 604.33496:18 622.2912:17 622.33032:71 622.35248:23 623.33301:16 623.38403:16 624.00244:17 640.2085:19 640.30688:48 640.34412:490 640.42432:18	Fragment of MAG (337.2695); basically should be annotated by negative				Many H2O loss			
Flavone base + 3O, 2MeO, O-MalonylHex, O-guaiacylglycerol_3312	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4527	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1854	OS_LeafStem_Pos	4527	3.66	775.2085	5.03	[M+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	775.2085:4527 776.21185:2101 777.21521:394	206.20923:20 284.064:16 315.04742:19 331.04987:22 331.07864:222 331.08762:123 331.10422:60 332.07022:21 332.08466:40 366.97971:20 527.14264:103 527.16516:106 528.17273:25 529.15906:16 533.17682:23 538.36871:17 577.13013:108 578.12543:62 579.13239:25 582.13434:20 689.19604:20 690.19403:57 727.17609:16 727.22021:16 731.04388:26 731.21429:18 775.19116:111 775.22418:463	331.07831; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O1)C=C(O)C=C2O				162.0528l C6H10O5; OCC1OC=C(O)C(O)C1O	42.01056; C2H4O; CC=O		
Flavone base + 3O, 2MeO, O-MalonylHex, O-guaiacylglycerol_3313	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6568	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1855	OS_LeafStem_Pos	6568	3.82	775.2092	5.17	[M+H]+	Tricine-Guaicyl MalonylHex	New metabolite was proposed by considering unique masses.	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	775.20917:6568 776.21252:3235 777.21588:528	313.07874:23 329.04489:20 331.03424:17 331.04922:17 331.0751:287 331.08591:253 332.07269:25 332.0863:100 332.09952:42 333.10751:16 479.13333:24 479.14709:16 492.16138:16 509.13351:77 527.15314:90 527.17902:53 528.12158:20 528.16144:17 577.09088:45 577.10754:66 578.11017:28 578.85297:17 579.14838:18 591.11627:46 596.16315:16 621.14191:16 668.66254:16 689.20398:22 691.19:16 727.15228:28 727.19305:45 727.20892:17 729.17554:33 731.21515:17 757.16125:19 775.20551:740 775.2547:27	331.0751; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O1)C=C(O)C=C2O				162.0528l C6H10O5; OCC1OC=C(O)C(O)C1O	42.01056; C2H4O; CC=O		
Hexose + C4H5N3O2_1593	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15350	0	0	0	0	0	0	0	0	0	OP_Root_Pos-831	OP_Root_Pos	15350	4.19	306.1012	2.01	[M+H]+	Covicine	The metabolite is suggested by considering the unique masses. In source fragment of 2543	Annotated	3	Isouramil O-glycosides	Isouramil O-glycosides	10	C10H15N3O8	O=C2NC(=O)C(OC1OC(CO)C(O)C(O)C1(O))=C(N)N2	JJWYIMQKLTVAGZ-UHFFFAOYNA-N	KNApSAcK=C00001494,ChEBI=CHEBI:3867,FooDB=FDB007483,UNPD=UNPD184809	306.10117:15350 307.10452:2844 308.10788:1538	69.02895:21 69.03559:20 85.03021:49 126.03477:249 127.03532:50 127.04935:16 129.03316:18 144.04893:784 145.04263:17 145.05266:20 146.04129:41 146.04922:27 186.06496:16 186.07321:17 201.95633:18 215.9668:17 228.30536:17 306.1011:855	144.0489; C4H6N3O3; O=C1NC(=O)C(O)=C(N)N1	129.03316; C4H5N2O3; O=C1NC=C(O)C(=O)N1			162.05217; C6H10O5; OCC1OCC(O)C(O)C1(O)	18.01416; H2Ol O		
Disaccharide(Hex-Pen) + C4H5N3O2_2387	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	70268	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1353	OP_Root_Pos	70268	4.85	438.1427	2.16	[M+H]+	Covicine-Hex-Pen	New metabolite is proposed by considering the unique masses.	Annotated	3	Isouramil O-glycosides	Isouramil O-glycosides	15	C15H23N3O12	NC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C2O)C(=O)NC(=O)N1	MZQRZWKZSAUTHQ-UHFFFAOYNA-N	NA	438.14246:70268 439.14581:17192 440.14917:6439	61.0358:18 73.02568:31 73.03107:16 81.03708:18 85.02777:68 97.02682:41 99.04883:35 99.18082:20 100.00122:21 115.04189:18 119.77589:17 126.03294:133 126.03904:92 127.03725:46 128.04327:16 129.03725:20 133.05096:17 143.97264:16 144.0481:2539 145.04715:71 145.05231:219 145.95581:17 146.04008:19 146.05038:47 172.04309:17 186.05116:17 186.05949:41 186.0704:16 201.95432:16 211.75378:17 221.03024:16 228.89305:16 278.09473:16 306.06073:18 306.10114:2228 306.13162:30 307.10648:395 308.08798:28 308.10098:153 308.11734:25 309.09927:36 310.12811:21 312.85944:18 327.18942:19 382.04657:27 383.25128:17 435.48834:18 438.08514:16	144.0481; C4H6N3O3; O=C1NC(=O)C(O)=C(N)N1	126.0329; C4H4N3O2			132.04156; C5H8O4; OCC1OCC(O)C1(O)	162.05304; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Disaccharide(Hex-Hex) + C4H5N3O2_2543	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3187	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1509	OP_Root_Pos	3187	3.5	468.1531	2	[M+H]+	Covicine-Hex	New metabolite is proposed by considering the unique masses.	Annotated	3	Isouramil O-glycosides	Isouramil O-glycosides	16	C16H25N3O13	NC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(=O)NC(=O)N1	UKGNBVDSWBRBDL-UHFFFAOYNA-N	NA	468.1539:3187 469.15725:428 470.16061:299	127.03316:20 127.03909:20 144.04555:58 144.05359:103 145.05186:18 160.07497:20 181.09692:16 306.09924:16 306.11282:47 307.09891:53 352.16238:16 367.96594:25 468.14093:213	144.0536; C4H6N3O3; O=C1NC(=O)C(O)=C(N)N1				162.0417; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.0592; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Daidzein_1090	0	0	0	0	0	0	2155	6919	544735	0	1942	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Daidzein	GM_Root_Pos	544735	5.74	255.06519	5.15	[M+H]+	Daidzein	Standard confirmed	Validated	1	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		65.04069:38 68.99342:33 69.0003:58 81.02914:17 81.03793:26 89.04048:29 91.04425:18 91.05333:237 93.03597:20 93.33887:26 103.05434:32 104.058:28 106.03999:19 115.0507:70 115.05817:35 116.04957:37 119.04453:69 119.05132:136 121.02771:65 127.04939:24 127.05477:36 127.06229:76 127.91221:17 128.06075:279 129.04955:26 129.0619:48 129.06866:88 129.5661:30 130.07199:42 131.04599:22 131.07762:54 131.0871:86 132.04808:37 132.45976:20 134.03824:26 134.55867:18 135.08687:21 137.02336:1126 138.03169:129 139.01921:38 139.02499:34 141.06918:52 141.07759:28 143.05437:32 143.08583:45 144.99622:17 145.00433:18 145.02701:327 147.03868:30 149.007:28 149.01794:25 149.02699:122 149.03801:17 150.02441:57 151.05554:27 152.00452:54 152.04996:70 152.06184:620 153.06535:280 153.07268:233 153.11732:27 154.0733:100 156.04298:30 157.00546:17 157.04114:72 157.06566:262 158.06985:24 159.07266:28 163.89941:17 165.06837:47 166.67435:29 169.06241:53 170.04651:25 170.07468:25 171.07304:31 171.08255:109 172.07547:54 172.09253:46 175.04202:24 178.81554:21 180.05449:81 180.06264:35 181.0407:37 181.05547:251 181.06577:770 181.83746:18 182.04961:34 182.06812:188 183.07394:33 183.5863:23 184.02931:18 184.05244:71 184.06056:53 185.05745:31 185.06485:21 191.69724:25 195.04004:28 197.05678:200 197.06903:70 198.05211:23 198.06554:112 199.05098:22 199.07553:1207 199.09227:40 199.97742:18 200.01222:65 200.05876:50 200.08327:291 201.07932:37 201.0898:64 209.054:54 209.06715:20 210.05595:21 210.076:33 210.20854:78 210.90326:40 211.08011:31 211.95529:17 212.04468:38 225.04773:17 226.06595:97 226.07411:35 227.04495:23 227.06007:88 227.07298:499 228.07539:119 228.08626:48 229.05284:30 229.62608:17 231.8618:27 237.00491:26 237.05482:362 251.28244:17 254.57817:18 254.90913:25 254.99261:20 255.01222:73 255.02446:93 255.06499:19437 255.09634:31 255.11415:87 255.19334:19	255.06537; C15H11O4; O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3	137.0234; C7H5O3; O=CC=1C=CC(O)=CC=1(O)			18.01123; H2O; O	27.99518; CO; C=O	55.99076; C2O2; O=C(O)C	
Isoflavone base + 3O_1216	0	0	0	0	0	0	0	1212	13659	0	0	0	0	0	0	460	0	0	0	0	0	2010	0	0	0	0	0	0	0	0	0	GM_Root_Pos-1031	GM_Root_Pos	13659	4.14	271.0609	4.63	[M+H]+	3'-Hydroxydaidzein	MS/MS confirmed	Annotated	2	Isoflavone O-glycoside-Isoflavone+3O	Isoflavone O-glycosides	15	C15H10O5	O=C1C(=COC2=CC(O)=CC=C12)C3=CC=C(O)C(O)=C3	DDKGKOOLFLYZDL-UHFFFAOYSA-N	HMDB=HMDB0041655,KNApSAcK=C00009384,ChEBI=CHEBI:50399,FooDB=FDB029811,LipidMAPS=LMPK12050055,Urine=HMDB0041655,UNPD=UNPD30644	271.06088:13659 272.06423:3745 273.06759:658	98.72963:23 106.03648:21 107.05609:33 109.03381:23 115.05209:47 131.05081:42 134.03152:33 137.02014:67 137.02885:43 141.06102:20 141.0692:25 147.03836:17 151.04881:29 152.0563:50 156.03966:18 157.05411:20 159.07643:17 159.09198:17 160.99968:17 161.0231:22 162.03244:20 169.06949:23 173.06018:19 184.05101:19 187.03885:23 197.05861:79 197.07985:24 198.03624:28 215.06189:39 215.07149:73 215.07985:18 216.08324:39 220.10858:19 224.04234:17 225.02373:19 225.04811:17 225.06665:17 226.05176:24 227.06355:21 253.06081:18 254.05699:64 269.05026:26 271.06104:1455 271.08591:29	271.0601; C15H11O5; O=C1C(=COC2=CC(O)=CC=C12)C3=CC=C(O)C(O)=C3				71.00805; C3H3O2; O=C(O)C=C			
Formononetin_1199	0	0	0	0	0	0	53209	2808	0	0	135625	0	0	0	0	0	0	45899	0	0	0	0	0	0	0	0	0	0	0	0	0	Formononetin	GU_Root_Pos	135625	5.13	269.08084	6.69	[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		55.01853:24 65.04406:23 68.99568:27 77.00588:30 77.0349:42 77.04363:51 78.04397:17 79.05676:91 79.44911:35 79.90822:18 81.03476:22 82.00494:22 90.04691:176 91.05205:53 92.0231:36 93.03883:19 95.01675:26 101.03924:23 103.05022:26 103.06092:20 103.84482:23 104.03119:25 104.4509:17 105.07314:20 107.04511:273 107.05048:326 108.01625:187 108.02552:25 108.04686:22 108.55206:22 108.84792:52 109.02971:23 110.02126:22 110.03285:36 111.01617:29 115.04595:32 115.0562:70 116.0578:64 116.56202:33 116.63594:17 118.0213:75 118.04224:1074 119.04362:167 119.05714:20 120.03529:29 120.5842:21 121.03219:17 123.0453:20 127.05533:35 127.79617:23 128.06009:165 128.68562:18 129.06401:29 129.83623:18 130.07341:62 131.05429:48 132.05406:44 132.8694:18 133.02635:45 133.03281:58 133.06456:125 133.10677:18 134.07362:78 135.04152:83 136.00391:24 136.01537:597 137.02005:483 137.0282:173 138.02855:51 139.05887:28 140.59532:17 141.05925:25 141.07111:314 142.07317:46 143.07896:23 144.05974:101 146.25107:17 147.04385:59 148.05153:32 148.76855:20 151.03659:35 151.05429:54 152.04749:67 152.06236:483 153.04781:28 153.06953:406 155.05405:46 155.08655:22 155.42198:23 156.05687:674 157.04446:23 157.05946:49 157.06982:36 157.10728:28 157.75517:17 158.06377:64 158.07503:178 159.04732:63 159.07381:28 159.828:20 161.62088:21 163.03162:79 163.03757:232 163.05473:31 163.51338:38 165.05995:98 165.07808:130 166.07803:23 167.05344:54 167.07796:40 167.08894:34 167.80487:19 168.05142:41 168.05956:51 168.08881:30 169.06413:814 170.04015:26 170.07202:596 171.03613:51 171.06526:33 171.07744:148 171.95615:44 172.05132:17 172.93027:18 173.98328:21 174.26837:25 175.02417:31 175.85544:38 176.03572:41 176.04971:56 177.9366:18 179.05249:44 180.03552:33 180.04506:91 180.06049:279 181.06516:1387 181.1006:32 182.06471:204 182.07455:123 182.29108:17 183.03787:25 183.0508:35 183.06068:21 184.04829:84 184.05937:118 185.06091:45 185.09131:68 185.80289:19 186.32474:17 186.33849:30 189.50432:26 192.46344:22 193.76302:34 194.3613:26 195.07976:171 195.09212:58 195.39864:20 196.03976:38 196.05136:132 196.06165:39 196.08842:27 196.30397:18 197.01213:47 197.02362:30 197.05899:3245 197.21901:18 197.69627:17 198.02797:18 198.05756:351 198.06877:677 198.77937:18 199.07106:209 199.07745:87 199.35146:33 199.42311:19 200.05061:70 200.66563:21 201.0217:20 201.05069:17 201.08516:20 207.04224:22 208.03677:19 208.05228:63 209.05455:54 209.06291:82 209.07098:62 210.06236:21 211.04192:20 212.04416:46 212.07822:44 213.01758:17 213.06621:43 213.0892:2115 213.09979:560 213.52341:18 213.89655:29 214.08754:196 214.09793:266 215.10593:59 215.15758:38 216.99529:27 217.26746:27 218.27588:20 219.04744:22 222.61444:25 224.04764:18 224.07042:23 225.01106:26 225.05446:1677 225.20139:32 225.38504:18 226.01411:46 226.03134:160 226.06177:2373 226.09892:42 227.06154:366 227.07326:128 228.06944:60 228.40633:19 235.02441:28 237.01901:37 237.05515:2608 238.05009:190 238.06111:532 238.08487:28 238.62109:31 238.91542:36 239.05446:29 239.06369:47 239.07552:33 239.35211:19 240.0547:23 240.11389:20 241.07094:25 241.08257:110 241.13113:33 244.88605:26 249.19817:17 251.66812:18 252.0929:44 252.98909:23 253.0112:40 253.04886:3205 253.07274:82 253.90004:56 254.0087:44 254.0289:48 254.05782:2898 255.04503:103 255.06384:383 255.44548:17 255.86089:22 256.04904:20 256.06317:42 256.71951:20 257.07947:20 259.39236:27 264.03903:17 264.95428:17 266.91293:17 267.02667:17 267.38138:17 267.46475:19 268.07718:149 268.44977:17 269.00214:65 269.01477:32 269.04507:278 269.08151:42817 269.12897:1210 269.1604:28 269.27701:122	269.08029; C16H13O4; O=C1C3=CC=C(O)C=C3(OC=C1C2=CC=C(OC)C=C2)	118.04224; C8H6O; O(C=1C=CC(=CC=1)C)C			15.03; CH3; C	32.0264; CH4O; CO	72.0225; C3H4O2; OCCCO	
Isoflavone base + 1O, 1MeO_1198	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8371	0	0	0	0	0	0	0	0	0	OP_Root_Pos-634	OP_Root_Pos	8371	3.92	269.0814	7.26	[M+H]+	Isomer of formononetin (?Isoformononetin)	Top hit was used by considering unique masses.	Annotated	3	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	269.08136:8371 270.08471:1226 271.08807:252	78.04233:16 98.50776:17 114.76289:24 140.99332:16 144.92264:17 146.4167:17 149.02046:16 152.05316:24 153.06932:17 156.81299:23 165.06267:16 167.09303:22 177.07237:16 179.07918:19 181.06192:19 182.07104:17 195.07062:18 197.05309:17 198.06168:59 208.04288:17 221.75804:21 223.07396:20 223.08644:16 226.06993:33 238.0609:16 241.08559:17 251.05981:20 253.04767:25 254.03993:17 254.05928:151 254.07182:35 255.05881:65 255.07018:33	254.05928; C15H10O4; O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3				15.0221; CH3; C			
Isoflavone base + 2O, 1MeO_1388	0	0	0	0	0	0	2752	532	14733	0	2192	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-1186	GM_Root_Pos	14733	4.17	285.0764	5.3	[M+H]+	Glycitein	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	285.07635:14733 286.0797:3020 287.08306:453	69.66669:19 78.04539:20 81.03346:25 89.03198:26 105.03386:25 109.37037:27 118.04115:21 134.03456:36 135.05084:18 136.12616:22 137.02385:71 137.03368:24 141.07123:59 145.02544:22 146.06656:18 155.0603:19 157.05536:26 158.07657:44 162.02109:18 165.91292:17 186.07387:54 197.06265:41 212.06114:24 213.04752:22 213.07137:23 214.05919:130 214.06715:80 225.05098:24 229.06969:18 230.08287:20 230.10649:20 241.04631:29 241.05478:21 242.06584:41 253.05336:20 257.0784:25 257.09418:20 269.02951:18 270.05252:113 285.04141:17 285.0752:1410	285.0764; C16H13O5; O=C1C(=COC=2C=C(O)C(OC)=CC1=2)C3=CC=C(O)C=C3							
Biochanin A_1382	0	0	0	0	0	54033	1807	0	0	0	732	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Biochanin A	GG_LeafStem_Pos	54033	4.73	285.07575	7.63	[M+H]+	Biochanin A	Standard confirmed, but the hydroxy positions should be different from the standard.	Validated	1	Isoflavone O-glycosides-Isoflavone+2O+1MeO	Isoflavone O-glycosides	16	C16H12O5	O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3	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		55.01135:24 65.04063:38 67.01945:29 77.04169:33 79.05491:26 90.04356:76 95.0509:38 96.01958:162 102.04549:35 102.0539:25 104.04808:21 106.07817:21 107.04364:20 107.0533:107 111.00919:70 115.05578:57 117.05886:20 117.07223:49 118.0286:31 118.04123:442 119.00108:48 119.04625:46 119.05297:24 121.02959:101 121.05132:33 121.05754:21 122.84136:20 123.02233:27 123.04208:303 123.05026:140 123.99954:26 124.01398:376 124.04527:29 124.09268:28 125.01097:20 125.05186:31 125.7993:17 126.19637:39 127.06186:44 129.03275:20 130.03867:34 130.04561:100 130.07408:37 131.02095:24 131.03438:29 131.04121:51 131.047:49 131.20378:17 131.76242:46 132.04906:43 132.05838:59 133.06436:100 134.04333:37 139.03384:32 139.04054:35 140.05708:52 140.06766:17 141.0502:17 141.06699:20 141.07976:22 143.04254:22 143.05579:25 145.02209:33 145.04643:52 145.06151:123 145.06953:96 146.06731:24 147.04459:22 147.0744:41 147.38298:18 149.00832:67 149.02336:364 149.03392:67 150.02936:76 151.05147:24 151.05905:20 151.98363:17 152.00941:1362 152.9352:21 152.98619:37 153.01529:403 153.0215:135 153.50458:28 154.02464:33 155.04411:61 155.05183:18 155.06392:33 157.04045:18 157.05896:49 157.06808:28 157.70987:26 158.01266:54 158.03528:483 158.06804:25 159.03888:120 160.04543:29 161.05638:26 161.06439:26 163.00592:17 163.03983:30 163.48767:28 165.07892:20 167.0542:30 168.05325:80 169.05638:135 170.0694:44 171.03711:89 171.04945:87 171.07613:38 171.08495:21 172.03658:21 172.0578:65 179.03516:331 180.05806:18 181.04883:20 182.07355:29 183.04337:36 183.07965:29 183.08824:20 184.05099:26 184.06094:26 184.06761:17 185.056:162 185.06815:26 185.67029:30 186.01997:29 186.05803:49 186.06993:233 186.2254:31 187.0793:42 188.07034:24 188.63672:18 189.06749:35 191.03767:30 191.73189:30 192.03152:40 192.83492:35 195.04688:35 196.04218:25 196.04948:28 197.04512:59 197.06007:437 197.54369:20 197.93718:50 198.05949:21 198.07755:22 199.03476:28 199.06664:74 199.07831:35 200.05066:29 200.05804:21 201.05339:72 201.0874:23 203.03009:60 203.76283:31 204.74422:27 209.05386:17 210.1844:33 212.00504:19 212.0527:19 213.01186:37 213.03482:52 213.0518:1529 213.06165:441 213.09103:21 213.17914:20 214.06012:414 215.04002:17 215.06148:84 215.07462:38 215.08499:17 216.04057:86 216.05594:37 216.79285:24 217.04216:33 218.03592:22 224.04607:95 225.02562:39 225.04034:28 225.05588:203 226.01816:20 226.07036:17 228.05289:23 229.03752:61 229.06081:108 229.08853:664 230.08527:77 231.08963:32 231.46117:26 235.33669:20 235.36845:28 236.85139:42 238.5309:23 240.0731:24 241.0365:98 241.05389:451 241.88684:30 242.0206:27 242.03191:40 242.05615:1369 243.04507:85 243.06035:192 244.04001:20 252.0414:169 252.05312:54 253.047:1013 253.99863:34 254.02429:31 254.0479:160 254.06616:42 255.01228:38 255.04887:24 257.05942:20 258.07727:28 258.09021:37 259.95926:28 262.94226:20 264.16452:32 269.03674:410 269.04651:1088 269.07278:21 269.74188:46 269.87247:28 269.98282:26 270.02039:41 270.04431:485 270.0542:1413 270.46237:20 270.67282:29 270.88107:20 270.92215:17 271.048:165 271.06363:105 273.0827:18 276.28271:20 280.6264:21 283.10684:17 284.06927:45 284.4856:17 284.73587:32 284.83698:29 284.96194:20 284.97461:63 284.99228:25 285.00784:57 285.02777:273 285.07523:29165 285.12537:457 285.17307:51 285.20172:20	285.0757; C6H13O5; O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3							
Isoflavone base + 2O, O-Hex_2277	0	0	0	0	0	0	566	5424	8559	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2004	GM_Root_Pos	8559	3.93	417.1175	3.65	[M+H]+	Daidzin-isomer A	Top hit was used by considering unique masses.	Annotated	3	Isoflavone O-glycoside-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	417.11752:8559 418.12087:3524 419.12423:794	137.02155:21 137.03116:34 152.66402:17 159.08669:17 166.03929:19 181.06845:53 189.12291:46 199.0697:17 200.08704:20 202.13036:17 216.49768:21 227.06329:17 254.06082:27 255.01907:21 255.06416:2142 255.0865:52 256.05692:59 256.07141:218 271.09314:17 361.1806:17 373.06024:20 395.42459:28 417.10205:40 417.12042:280 417.1351:113	255.0642; C15H11O4; OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O				162.04871; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Isoflavone base + 2O, O-Hex_2276	0	0	0	0	0	0	0	0	18533	0	539	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2005	GM_Root_Pos	18533	4.27	417.1179	3.98	[M+H]+	Daidzin	Top hit was used by considering unique masses.	Annotated	3	Isoflavone O-glycoside-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	417.11789:18533 418.12124:5897 419.1246:804	97.02905:23 115.03902:18 127.0453:56 137.0257:18 137.0311:17 145.035:30 147.04378:18 149.01749:17 153.0459:30 181.06689:23 182.06293:20 195.08084:24 199.07219:115 223.06758:28 239.01382:17 240.12837:17 255.01898:18 255.03973:44 255.06537:2559 255.12083:25 256.06293:282 256.07803:98 257.06375:28 257.07166:39 264.07617:27 279.0578:58 297.06488:64 297.07745:19 311.02475:21 383.18277:17 398.93927:24 417.11951:868	255.06537; C15H11O4; O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3				162.05969; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Isoflavone base + 2O, O-Hex_2275	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2554	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1274	OP_Root_Pos	2554	3.41	417.1175	5.9	[M+H]+	Daidzin isomer B	confirmed by negative	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	417.11746:2554 418.12081:955 419.12417:173	199.08002:16 209.06186:19 210.06993:18 255.06761:968 255.08873:58 256.05569:16 256.06641:52 256.16058:16								
Biochanin-7-O-glucoside_2439	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1054	0	0	0	0	0	0	0	0	0	Biochanin-7-O-glucoside	OP_Root_Pos	1054	3.02	447.12857	5.73	[M+H]+	Biochanin-7-O-glucoside	Standard confirmed	Validated	1	Isoflavone O-glycoside-Isoflavone+2O+1MeO	Isoflavone O-glycosides	22	C22H22O10	O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(OC)C=C4	LFEUICHQZGNOHD-UHFFFAOYNA-N	HMDB=HMDB0033990,KNApSAcK=C00010112,ChEBI=CHEBI:28751;CHEBI:77804,FooDB=FDB012224;FDB030698,LipidMAPS=LMPK12050219,PubChem=5280781,PlantCyc=CPD-4563,UNPD=UNPD117985;UNPD122655;UNPD182694		102.85998:17 118.04427:20 118.05082:18 123.03802:67 123.04535:157 125.94422:17 133.0587:22 133.07166:27 133.78055:24 149.02133:38 149.03049:41 150.01707:17 151.98589:20 152.01056:580 152.5649:27 153.00186:28 153.0204:133 155.02692:24 158.03828:18 158.24458:21 161.09135:31 167.03352:55 169.07002:21 175.07356:33 177.94794:26 179.03096:46 179.04118:24 183.08337:23 184.16063:24 186.03128:29 187.63165:27 191.01941:17 191.04277:21 197.06284:34 211.03149:28 212.47272:21 213.04791:29 213.0594:62 213.09312:25 213.16493:26 214.05934:17 214.07573:40 218.09363:27 228.03972:17 229.07892:148 229.09222:269 229.10765:29 229.58421:34 230.09853:21 230.40898:18 231.09076:24 232.42381:30 241.05977:30 242.04654:132 242.06183:81 242.77171:19 243.07465:17 252.03239:19 252.03925:39 252.05687:23 253.02687:44 253.04123:144 253.05029:320 253.07782:34 254.01329:17 255.97366:22 257.09283:20 259.44888:19 269.02786:17 269.05078:158 269.55771:18 269.72565:18 270.02704:26 270.04849:465 270.06079:246 270.74594:17 271.05057:44 271.06903:17 271.08347:21 272.07416:43 277.39023:20 279.73407:24 284.06699:21 284.96408:19 284.99176:22 285.0047:48 285.03925:372 285.07657:23965 285.12292:249 285.25113:17 285.28732:24 286.0314:42 286.05664:165 286.07932:4226 286.70618:20 287.06497:39 287.08511:390 288.07028:38 288.07788:17 288.0961:43 288.14767:17 289.06772:18 289.9313:18 299.10425:19 300.55692:21 301.92441:17 308.72189:18 315.93777:18 319.8974:17 340.31342:23 341.12186:21 352.26849:17 422.13947:20 423.46494:17 424.62839:27 442.86975:33 444.04736:30 447.04907:17 447.07471:28 447.12735:3366	285.07657; C16H13O5; O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3				162.0549; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Formononetin-7-O-glucoside_2339	0	0	0	0	0	0	5245	1429	0	0	13029	0	0	0	0	0	0	970	0	0	0	0	0	0	0	0	0	0	0	0	0	Formononetin-7-O-glucoside	GU_Root_Pos	13029	4.11	431.13366	5.04	[M+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		79.05467:20 107.0433:21 118.03595:41 118.04362:156 121.01785:20 123.96126:18 135.04546:25 136.0058:20 136.02057:71 136.55627:19 137.01588:39 137.0242:20 137.03259:23 156.35292:20 158.07761:26 163.03784:27 167.08282:25 169.05638:20 176.50386:33 180.04723:20 182.0666:61 185.05208:18 195.0681:41 197.06468:31 198.06871:24 199.06607:17 200.63983:19 202.76123:32 209.05528:39 210.0592:26 212.64352:33 213.05159:23 213.0912:801 214.09366:92 215.60999:20 225.05789:18 226.04828:37 226.05446:77 226.06694:313 227.06915:63 228.03401:17 236.87311:50 236.9978:17 237.03603:48 237.05402:851 238.05104:73 241.08211:24 244.91597:44 251.07312:23 253.02954:42 253.05261:214 253.92885:17 253.96786:29 254.04068:231 254.05504:517 255.04689:73 257.07275:18 266.77112:17 267.06595:23 268.06415:29 268.52292:18 268.54544:17 268.81796:18 268.89075:19 268.99869:20 269.0108:21 269.02982:175 269.04776:162 269.08115:23471 269.12427:59 269.13403:63 269.27936:18 269.35062:17 269.6221:18 269.6362:17 270.01971:20 270.06158:212 270.08481:4304 270.69241:22 270.87766:17 271.05038:18 271.07562:174 271.08481:753 271.2944:37 272.07965:51 272.09659:24 275.80344:17 275.83795:22 288.20978:27 297.43915:35 310.51956:18 408.88971:18 422.56992:30 430.09689:26 431.09146:57 431.13538:3957 431.23206:18	269.08115; C16H13O4; COC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O				162.0549; C6H10O5; OCC1OCC(O)C(O)C1(O)	32.0264; CH4O; CO	43.01421; C2H3O; OCC	55.98995; C2O2; O=CCO
Ononin_2341	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	55800	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1317	OP_Root_Pos	55800	4.75	431.134	5.42	[M+H]+	Ononin	Standard confirmed	Validated	1	Isoflavone O-glycoside-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	431.13403:55800 432.13738:26221 433.14074:4539	57.02874:20 57.03859:16 69.03058:22 85.00961:19 85.02853:250 86.03577:34 97.02787:37 99.04274:42 99.05058:16 109.02428:16 109.02925:29 110.03268:20 115.03387:17 115.04044:21 116.04125:23 127.03747:117 127.04717:17 128.05424:18 142.07863:16 145.04105:25 145.04927:122 145.05858:36 149.0275:19 154.07033:17 162.03714:25 163.06754:21 167.09248:16 168.06213:18 169.10634:17 175.0452:31 175.74823:20 179.0925:16 181.06741:18 182.86908:21 184.05531:16 189.07292:18 193.07048:34 195.07991:51 197.04816:22 197.05833:18 197.06715:17 200.05415:24 201.78264:23 203.06076:16 205.91077:23 210.06439:33 212.0972:21 223.07063:127 223.09073:48 224.07944:38 224.86401:18 225.05669:20 225.08888:16 226.05:18 226.06004:68 226.07529:32 226.08629:22 227.05507:35 234.06116:17 234.08072:32 237.05757:66 239.0675:77 239.08324:76 240.05463:45 240.07834:91 240.09334:25 240.47595:21 241.05609:16 241.075:80 241.08812:16 241.38031:18 242.09673:37 249.04233:21 251.06499:161 251.07486:98 251.08723:50 252.06683:19 252.07916:38 253.03247:16 253.05432:18 253.06181:45 253.08086:23 254.05629:2409 254.96289:16 255.05225:116 255.06752:211 256.04898:16 256.06192:26 257.05237:23 265.10071:20 267.06677:127 267.08163:17 268.06476:128 268.07596:202 269.08121:9986 269.12311:18 269.24631:16 270.07474:490 270.08795:1566 271.08536:235 271.1098:16 271.79404:17 272.08453:19 272.10757:25 273.6315:21 276.95309:17 279.06839:17 281.07162:36 282.11322:25 292.07962:16 297.06317:17 311.05841:20 311.08325:66 311.09494:65 312.09653:17 316.06741:16 323.09427:19 325.58911:16 326.66916:34 339.30084:22 347.20374:16 365.11661:19 377.11157:16 410.11749:20 429.1124:17 430.11102:29 430.12131:61 430.14743:18 431.13004:1548	269.08121; C16H13O4; O=C1C3=CC=C(O)C=C3(OC=C1C2=CC=C(OC)C=C2)				162.0488; C6H10O5; OCC1OCC(O)C(O)C1(O)	18.016; H2Ol O		
Isoflavone base + 2O, O-AcetylHex_2511	0	0	0	0	0	0	0	1762	594	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-1424	GM_LeafStem_Pos	1762	3.25	459.1303	4.57	[M+H]+	6''-O-Acetyldaidzin	Structure was suggested by considering unique masses	Annotated	3	Isoflavone O-glycosides-Isoflavone+2O	Isoflavone O-glycosides	23	C23H22O10	O=C(OCC4OC(OC=1C=CC=2C(=O)C(=COC=2(C=1))C3=CC=C(O)C=C3)C(O)C(O)C4(O))C	ZMOZJTDOTOZVRT-UHFFFAOYSA-N	HMDB=HMDB0030689,KNApSAcK=C00010078,ChEBI=CHEBI:133395,FooDB=FDB002609,LipidMAPS=LMPK12050015,UNPD=UNPD102687;UNPD165428;UNPD192157	459.13028:1762 460.13363:572 461.13699:37	128.04684:40 209.15263:20 255.0491:33 255.06816:298 446.42679:18 459.12598:49	255.0682; C15H11O4 (aglycone)				204 (AcetylHex) loss			
Isoflavone base + 2O, O-MalonylHex_2684	0	0	0	0	0	0	0	504	12666	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2272	GM_Root_Pos	12666	4.1	503.119	4.1	[M+H]+	6''-O-Malonyldaidzin	Top hit was used by considering unique masses. Isomer of 2683	Annotated	3	Isoflavone O-glycoside-Isoflavone+2O	Isoflavone O-glycosides	24	C24H22O12	O=C(O)CC(=O)OCC4OC(OC=1C=CC=2C(=O)C(=COC=2(C=1))C3=CC=C(O)C=C3)C(O)C(O)C4(O)	MTXMHWSVSZKYBT-UHFFFAOYNA-N	HMDB=HMDB0041263,KNApSAcK=C00019384,ChEBI=CHEBI:80371,FooDB=FDB021174,PubChem=90657625;9913968,PlantCyc=CPD-3425,UNPD=UNPD127163	503.11905:12666 504.1224:4672 505.12576:929	129.06929:30 129.07874:24 137.02838:23 182.0708:30 193.82265:20 195.0939:17 199.0291:19 199.06668:30 199.0896:41 209.06703:18 219.14702:17 227.07843:17 237.05934:26 255.01482:17 255.06494:2989 256.06931:583 256.09857:18 257.05829:21 257.06781:19 282.61292:28 302.164:23 361.03885:20 383.11469:32 501.68921:34 503.08322:65 503.11765:455 503.13544:116	255.06581; C15H11O4; OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O				248.053217; C9H12O8; 1C(COC(=O)CC(O)=O)OC=C(O)C1O			
Isoflavone base + 2O, O-MalonylHex_2682	0	0	0	0	0	0	478	26623	16535	690	1470	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-1528	GM_LeafStem_Pos	26623	4.43	503.118	4.19	[M+H]+	6''-O-Malonyldaidzin	Top hit was used by considering unique masses. Isomer of 2683	Annotated	3	Isoflavone O-glycosides-Isoflavone+2O	Isoflavone O-glycosides	24	C24H22O12	O=C(O)CC(=O)OCC4OC(OC=1C=CC=2C(=O)C(=COC=2(C=1))C3=CC=C(O)C=C3)C(O)C(O)C4(O)	MTXMHWSVSZKYBT-UHFFFAOYNA-N	HMDB=HMDB0041263,KNApSAcK=C00019384,ChEBI=CHEBI:80371,FooDB=FDB021174,PubChem=90657625;9913968,PlantCyc=CPD-3425,UNPD=UNPD127163	503.11804:26623 504.12139:10200 505.12475:2030	81.35095:17 137.01987:48 161.20979:18 165.06807:17 181.07088:20 182.07343:41 199.06888:34 199.0797:80 200.07356:35 221.71725:27 227.08153:21 237.05414:17 249.54893:20 254.04643:24 254.12112:17 255.06502:4375 256.06805:897 257.06827:61 258.07468:18 260.04584:41 285.13998:18 320.74225:21 323.12964:17 325.00488:17 399.11237:19 406.92783:20 445.06116:18 459.15042:17 503.08035:36 503.11795:1112	255.06581; C15H11O4; OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O				248.053217; C9H12O8; 1C(COC(=O)CC(O)=O)OC=C(O)C1O			
Isoflavone base + 2O, O-MalonylHex_2683	0	0	0	0	0	0	0	0	841	0	1515	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2271	GU_Root_Pos	1515	3.18	503.1183	4.44	[M+H]+	6''-O-Malonyldaidzin	Top hit was used by considering unique masses.	Annotated	3	Isoflavone O-glycosides-Isoflavone+2O	Isoflavone O-glycosides	24	C24H22O12	O=C(O)CC(=O)OCC4OC(OC=1C=CC=2C(=O)C(=COC=2(C=1))C3=CC=C(O)C=C3)C(O)C(O)C4(O)	MTXMHWSVSZKYBT-UHFFFAOYNA-N	HMDB=HMDB0041263,KNApSAcK=C00019384,ChEBI=CHEBI:80371,FooDB=FDB021174,PubChem=90657625;9913968,PlantCyc=CPD-3425,UNPD=UNPD127163	503.11829:28584 504.12164:11495 505.125:2497	109.01908:35 109.03025:22 127.03531:78 128.03954:24 129.06261:20 137.01692:17 137.02713:18 138.02496:20 145.02664:20 145.04832:21 157.06978:23 181.06964:18 188.91875:19 193.06735:24 199.07643:72 206.13365:21 213.04041:29 232.97632:18 237.05438:18 253.08206:18 254.06767:40 255.03152:21 255.06581:3267 255.28644:17 256.06143:310 256.07199:370 257.06915:18 274.86066:21 279.01053:17 279.07071:41 293.0798:24 297.06503:18 297.08591:46 302.90576:18 313.28851:17 371.70108:18 381.08325:17 385.06305:23 417.11768:20 417.14655:48 418.13358:21 485.01364:20 485.09943:18 486.08853:18 503.05219:20 503.11307:1061 503.13071:604	255.06581; C15H11O4; OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O				248.053217; C9H12O8; 1C(COC(=O)CC(O)=O)OC=C(O)C1O			
Isoflavone base + 3O, O-MalonylHex_2746	0	0	0	0	0	541	0	46187	2143	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-1552	GM_LeafStem_Pos	46187	4.66	519.1124	4.69	[M+H]+	6''-Malonylgenistin	Second hit was used by considering unique masses and taxonomy	Annotated	3	Isoflavone O-glycosides-Isoflavone+3O	Isoflavone O-glycosides	24	C24H22O13	O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C(=COC=2(C=1))C3=CC=C(O)C=C3)C(O)C(O)C4(O)	FRAUJUKWSKMNJY-UHFFFAOYNA-N	HMDB=HMDB0029529,KNApSAcK=C00010110,ChEBI=CHEBI:80372,FooDB=FDB000670,LipidMAPS=LMPK12050173,PubChem=90658001;15934091,PlantCyc=CPD-3422,UNPD=UNPD27646;UNPD79461	519.11243:46187 520.11578:19140 521.11914:4540	95.0545:17 99.14758:17 108.02892:27 119.04687:24 127.03474:33 145.04805:17 147.05377:19 149.00549:20 149.02013:42 153.01909:117 153.03894:20 159.02083:18 159.04593:22 209.92448:25 212.07141:18 215.06282:21 215.07375:77 216.07159:23 243.06773:56 244.04735:20 244.06189:21 253.06163:18 254.05394:18 254.82021:17 271.02347:36 271.06055:7947 271.31006:17 271.82166:18 272.03259:27 272.06448:1544 273.0527:41 273.06818:243 273.29568:21 274.06729:23 296.4473:21 337.91095:25 433.04984:18 433.10825:78 433.12631:50 434.08752:24 434.13144:17 435.12:18 444.61154:32 476.11237:22 518.95862:24 519.11298:3052	271.06055; C15H11O5; O=C1C(=COC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3				248.053217; C9H12O8; OC1COC(COC(=O)CC(O)=O)C(O)C1O			
Isoflavone base + 3O, O-MalonylHex_2747	0	0	0	0	0	0	0	3860	1036	0	455	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2318	GM_LeafStem_Pos	3860	3.59	519.1154	4.89	[M+H]+	6''-Malonylgenistin	Structure was suggested by considering unique masses	Annotated	3	Isoflavone O-glycosides-Isoflavone+3O	Isoflavone O-glycosides	24	C24H22O13	O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C(=COC=2(C=1))C3=CC=C(O)C=C3)C(O)C(O)C4(O)	FRAUJUKWSKMNJY-UHFFFAOYSA-N	HMDB=HMDB0029529,KNApSAcK=C00010110,ChEBI=CHEBI:80372,FooDB=FDB000670,LipidMAPS=LMPK12050173,PubChem=90658001;15934091,PlantCyc=CPD-3422,UNPD=UNPD27646;UNPD79461	519.11536:1036 520.11871:411 521.12207:57	136.06677:26 151.07059:20 232.05157:30 270.04889:18 271.0549:101 271.07068:92 273.06537:27 295.05435:21 519.0191:19 519.10632:56	271.0549; C15H11O5 (aglycone)				248 (MalonylHex) loss			
Isoflavone base + 1O, 1MeO, O-MalonylHex_2734	0	0	0	0	0	2284	20410	12204	0	3739	67810	0	0	0	0	0	0	4197	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-1545	GU_Root_Pos	67810	4.83	517.1349	5.43	[M+H]+	Formononetin 7-(6''-malonylglucoside)	Top hit was used by considering unique masses.	Annotated	3	Isoflavone O-glycosides-Isoflavone+1O+1MeO	Isoflavone O-glycosides	25	C25H24O12	O=C(O)CC(=O)OCC4OC(OC1=CC=C2C(=O)C(=COC2(=C1))C3=CC=C(OC)C=C3)C(O)C(O)C4(O)	RDTAGQKYPGLCBK-UHFFFAOYNA-N	HMDB=HMDB0029493,KNApSAcK=C00010083,ChEBI=CHEBI:80389,FooDB=FDB000626,LipidMAPS=LMPK12050020,PubChem=90657319;23724663,PlantCyc=CPD-4562,UNPD=UNPD172085;UNPD193355	517.13489:12204 518.13824:4918 519.1416:796	118.60738:30 202.49757:22 214.09729:20 237.04675:21 241.09024:18 253.03296:35 254.04633:22 268.14456:18 269.05264:17 269.08029:1992 269.237:21 269.90979:29 270.0629:40 270.08585:373 270.65012:18 271.07617:23 271.08795:18 296.59149:26 517.08008:20 517.13177:692 517.14911:176	269.08029; C16H13O4; O=C1C3=CC=C(O)C=C3(OC=C1C2=CC=C(OC)C=C2)				248.053217; C9H12O8; 1C(COC(=O)CC(O)=O)OC=C(O)C1O			
Isoflavone base + 1O + 1MeO, O-MalonylHex_2731	0	0	0	0	0	0	0	1849	0	0	899	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-1544	GM_LeafStem_Pos	1849	3.27	517.1336	5.59	[M+H]+	Formononetin 7-(6''-malonylglucoside)	Structure was suggested by considering unique masses	Annotated	3	Isoflavone O-glycosides-Isoflavone+1O+1MeO	Isoflavone O-glycosides	25	C25H24O12	O=C(O)CC(=O)OCC4OC(OC1=CC=C2C(=O)C(=COC2(=C1))C3=CC=C(OC)C=C3)C(O)C(O)C4(O)	ZMOZJTDOTOZVRT-UHFFFAOYSA-N	HMDB=HMDB0030689,KNApSAcK=C00010078,ChEBI=CHEBI:133395,FooDB=FDB002609,LipidMAPS=LMPK12050015,UNPD=UNPD102687;UNPD165428;UNPD192157	517.13361:1849 518.13696:674 519.14032:115	102.03403:29 105.01694:27 171.11673:17 195.08841:31 269.07565:230 269.0903:81 270.06973:63 289.9783:23 517.12701:134 517.30414:29	269.0756; C16H13O4 (aglycone)				248 (MalonylHex) loss			
Isoflavone base + 1O, 1MeO, O-MalonylHex_2732	0	0	0	0	0	0	0	0	0	0	506	0	0	0	0	0	0	0	0	0	0	47845	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1742	OP_Root_Pos	47845	4.68	517.134	5.79	[M+H]+	Formononetin 7-(6''-malonylglucoside)	Top hit was used by considering unique masses.	Annotated	3	Isoflavone O-glycoside-Isoflavone+1O+1MeO	Isoflavone O-glycosides	25	C25H24O12	O=C(O)CC(=O)OCC4OC(OC1=CC=C2C(=O)C(=COC2(=C1))C3=CC=C(OC)C=C3)C(O)C(O)C4(O)	RDTAGQKYPGLCBK-UHFFFAOYNA-N	HMDB=HMDB0029493,KNApSAcK=C00010083,ChEBI=CHEBI:80389,FooDB=FDB000626,LipidMAPS=LMPK12050020,PubChem=90657319;23724663,PlantCyc=CPD-4562,UNPD=UNPD172085;UNPD193355	517.13397:47845 518.13732:16948 519.14068:3432	69.03754:16 84.04268:18 85.02959:53 86.03344:21 87.00777:19 97.02861:16 99.04445:19 105.01814:33 109.02941:102 117.01317:17 127.03918:253 128.0405:27 135.0386:32 145.04532:33 145.05075:79 145.06007:16 146.04944:18 155.08572:17 159.02434:16 159.03363:53 160.03233:17 165.06743:16 167.08591:35 184.53879:16 191.664:28 195.07991:49 195.09428:28 196.08311:17 207.08754:25 208.16333:22 210.05421:24 211.06596:18 211.07547:19 215.15022:16 223.07784:326 224.06383:26 224.0721:39 224.0834:17 225.08902:16 226.06934:19 228.05959:25 231.0468:19 231.05281:46 237.04144:17 239.05791:50 239.07083:134 240.07822:147 241.07315:31 241.08167:35 241.09431:16 242.34309:20 243.3596:18 251.05319:54 251.06734:149 251.07536:162 252.06358:16 252.07616:104 252.08948:17 253.04147:18 253.08302:37 254.05721:206 255.05957:33 256.06241:16 267.05902:151 267.07166:94 268.07141:102 268.08566:32 268.71973:19 269.05499:22 269.08203:5906 270.08521:1097 270.94705:20 271.08356:122 271.0961:93 272.05438:16 272.10468:45 278.12921:16 279.06589:34 280.06613:34 311.10184:20 326.50922:24 332.56384:20 345.22781:26 372.03442:16 376.5834:19 395.10727:17 395.1275:22 410.92514:18 418.83475:26 481.13754:26 499.13269:23 509.15921:18 515.09875:20 515.11731:35 515.13171:20 516.09314:16 516.11237:55 516.14514:18 516.72992:21	269.08203; C16H13O4; O=C1C3=CC=C(O)C=C3(OC=C1C2=CC=C(OC)C=C2)				248.0532; C9H12O8; OC1C(COC(=O)CC(O)=O)OC=C(O)C1O			
Isoflavone base + 1O, 2MeO, O-MalonylHex_2832	0	0	0	0	0	0	52222	10201	0	1532	104670	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-2853	GU_Root_Pos	104670	5.02	547.1456	5.38	[M+H]+	6''-O-Malonylwistin	Top hit was used by considering unique masses.	Annotated	3	Isoflavone O-glycosides-Isoflavone+1O+2MeO	Isoflavone O-glycosides	26	C26H26O13	O=C(O)CC(=O)OCC4OC(OC=1C=C2OC=C(C(=O)C2(=CC=1(OC)))C3=CC=C(OC)C=C3)C(O)C(O)C4(O)	HOWDEROVXAADRI-UHFFFAOYNA-N	HMDB=HMDB0039083,KNApSAcK=C00010169,FooDB=FDB018585,LipidMAPS=LMPK12050099,PubChem=25203698,PlantCyc=CPD-10081,UNPD=UNPD135384	547.14557:104670 548.14892:55313 549.15228:15046	51.72048:22 57.03006:20 60.40675:18 127.0349:21 151.03696:37 159.71188:17 166.02571:81 166.03403:38 166.13948:17 166.90828:28 170.66167:25 173.56363:21 174.96799:17 183.07765:20 186.94508:28 187.20358:19 193.12791:20 207.05006:19 214.57256:25 216.76605:21 223.05363:20 227.17267:18 229.17647:21 231.78618:23 238.05708:20 239.06413:37 239.07288:65 240.07074:22 240.08273:18 240.35551:18 240.55473:24 241.05473:32 241.08009:17 243.09726:118 243.34457:35 244.10278:54 244.1174:23 253.04451:31 254.09372:23 256.07364:119 258.08228:38 267.06372:25 268.05637:25 268.07587:21 268.95731:20 271.08185:20 271.09213:30 271.10556:34 271.96558:21 276.95911:17 283.05164:67 283.06757:39 283.96658:22 283.98059:23 284.01852:17 284.03769:29 284.06818:1067 284.5101:20 285.06616:100 285.07748:109 286.05252:29 286.80402:21 291.19186:28 291.56842:19 292.25732:24 295.88565:17 296.96335:23 298.60556:17 298.66589:17 298.6785:24 298.9736:19 299.02142:20 299.0452:154 299.06436:71 299.09216:28690 299.14133:252 299.76904:20 299.89407:17 300.02179:19 300.04172:43 300.09534:5295 300.17062:21 300.19284:18 301.09018:367 301.10135:710 301.16049:17 302.10178:39 302.1163:20 303.11444:18 305.31284:21 307.23871:19 309.03345:18 310.38846:23 330.41708:51 343.55328:20 351.94702:29 356.16055:22 356.36014:18 368.28757:20 371.29367:19 375.18381:17 375.91223:18 394.87256:20 415.27054:21 436.35312:20 453.45898:22 546.46283:20 546.94141:25 547.01471:18 547.03491:20 547.06781:69 547.14374:6563	299.09216; C17H15O5; O=C1C(=COC2=CC(O)=C(OC)C=C12)C3=CC=C(OC)C=C3				248.05321; C9H12O8; OC1C(COC(=O)CC(O)=O)OC=C(O)C1O			
Isoflavone base + 1O, 1MeO, O-Hex+C7H12NO_2857	0	0	0	0	0	0	40199	0	0	0	39823	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2927	GG_Root_Pos	40199	4.6	556.2173	4.67	[M+H]+	formononetin + C13H21NO6	New metabolite was suggested by considering unique masses.	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	556.21729:40199 557.22064:17432 558.224:3374	84.08136:80 103.05354:21 124.07599:20 126.09225:25 142.08575:18 144.06207:22 144.10391:99 195.67067:32 210.05286:19 216.12343:18 226.06546:22 229.65158:35 237.04391:17 246.14955:25 254.05649:25 254.07047:30 255.06068:17 269.03433:41 269.04507:23 269.08228:3002 270.08398:766 270.11758:22 271.07037:18 271.10068:21 272.34772:17 287.13187:27 288.14798:165 289.14667:85 313.41809:20 350.12088:20 405.07623:17 555.57788:18 556.05444:17 556.07977:18 556.14642:43 556.17352:142 556.21881:4948	269.0808; C16H13O4; COC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O				287.13688; C13H21NO6; OC1C(COC(=O)CC2CCNCC2)OC=C(O)C1O			
Isoflavone base + 1O, 2MeO, O-Hex+C7H12NO_2955	0	0	0	0	0	0	42426	0	0	0	24616	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3084	GG_Root_Pos	42426	4.63	586.2282	4.67	[M+H]+	afrormosin + C13H21NO6	New metabolite was suggested by considering unique masses.	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	586.22821:42426 587.23156:19329 588.23492:4919	84.07999:115 84.52451:18 126.08963:20 144.10275:110 162.09268:17 187.07266:17 239.08046:30 243.09662:38 252.13553:18 256.05548:21 270.11829:40 270.13968:40 284.06763:68 288.05136:23 288.11993:18 288.14609:284 288.15591:83 289.14722:73 289.16037:19 290.47018:17 298.36633:19 299.03836:34 299.05969:17 299.09344:4423 299.14096:20 300.09622:920 301.07993:19 301.10114:147 302.10464:18 304.52783:18 305.26837:24 370.25763:27 395.11728:18 396.07571:22 440.45282:20 440.64212:25 482.40634:23 567.3736:23 577.19757:20 585.30835:21 585.39764:17 586.15051:17 586.17999:55 586.23102:5028	299.09216; C17H15O5; O=C1C(=COC2=CC(O)=C(OC)C=C12)C3=CC=C(OC)C=C3				287.13688; C13H21NO6; OC1C(COC(=O)CC2CCNCC2)OC=C(O)C1O			
Isoflavone base + 2O + 1MeO, O-MalonylHex_2792	0	0	0	0	0	0	0	2428	0	0	0	0	0	0	0	0	0	0	0	0	0	648	0	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-1599	GM_LeafStem_Pos	2428	3.39	533.1285	6.06	[M+H]+	Biochanin A 7-(6-malonylglucoside)	Structure was suggested by considering unique masses	Annotated	3	Isoflavone O-glycosides-Isoflavone+2O+1MeO	Isoflavone O-glycosides	25	C25H24O13	O=C(O)CC(=O)OCC4OC(OC1=CC(O)=C2C(=O)C(=COC2(=C1))C3=CC=C(OC)C=C3)C(O)C(O)C4(O)	VRCBYTZZZFFKEN-UHFFFAOYNA-N	HMDB=HMDB0030640,KNApSAcK=C00010117,ChEBI=CHEBI:28556;CHEBI:58577;CHEBI:77876,FooDB=FDB002545,LipidMAPS=LMPK12050224,PubChem=25201045;5282148,PlantCyc=CPD-4564,UNPD=UNPD132591;UNPD1992;UNPD50444	533.12848:2428 534.13183:674 535.13519:113	152.01219:17 270.04926:17 271.0253:17 285.07397:507 286.07382:37 286.08752:61 287.62289:18 338.15036:29 448.12619:21 495.86685:21 533.1225:159	285.074; C16H13O5 (aglycone)				248 (MalonylHex) loss			
Daidzein-8-C-glucoside_2278	0	0	0	0	0	0	1401	0	0	0	949	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_Pos	1401	3.15	417.11801	3.27	[M+H]+	Daidzein-8-C-glucoside	Standard confirmed	Validated	1	Isoflavone C-glycosides-Isoflavone+2O	Isoflavone C-glycosides	21	C21H20O9	O=C3C(=COC1=C3(C=CC(O)=C1C2OC(CO)C(O)C(O)C2(O)))C4=CC=C(O)C=C4	HKEAFJYKMMKDOR-UHFFFAOYNA-N	KNApSAcK=C00006094,ChEBI=CHEBI:8633,FooDB=FDB029976,LipidMAPS=LMPK12050005,UNPD=UNPD49450;UNPD57205;UNPD87538		56.05277:22 119.04435:20 121.02146:19 121.8604:26 122.18593:26 123.04697:29 129.07031:33 133.03:49 135.03462:33 145.02557:20 145.91798:20 147.05032:48 148.94392:22 149.01114:46 149.02037:33 155.04082:20 155.09105:22 155.12302:26 157.06139:25 159.04546:28 161.01775:41 161.05858:27 163.04224:52 166.73834:32 167.07874:34 170.02695:17 170.03433:73 173.0619:34 179.03688:27 179.04584:29 180.32657:28 181.05737:22 182.07848:30 183.08339:26 185.06004:20 189.03383:41 193.06511:18 194.94824:42 195.04805:20 195.07982:59 197.02353:25 197.71974:37 200.53754:28 202.07184:23 211.07326:51 212.0928:25 216.66846:30 216.67578:25 221.05902:27 223.07295:36 223.08621:73 224.07195:30 224.08334:27 224.28484:24 225.10468:36 226.05333:25 226.06458:46 227.03923:36 227.07736:19 231.0743:38 235.08356:22 236.06349:61 237.0896:24 238.08025:20 239.06641:247 239.07762:64 239.85776:34 240.06042:45 240.07179:97 240.08411:346 241.07848:63 241.09216:94 241.11122:17 242.08148:36 242.10695:20 242.42854:20 247.08858:27 249.05231:17 251.04515:21 251.07556:38 251.1071:44 251.12524:26 252.11211:80 253.0985:21 254.57866:22 255.06374:20 255.07663:58 256.2023:20 259.23593:20 260.55627:18 261.42114:22 262.10358:24 263.06668:20 264.06165:22 264.09338:26 265.09302:37 266.93921:18 266.99704:25 267.02597:31 267.06583:2775 267.24936:28 267.83911:31 268.06485:882 268.07709:1049 268.10117:24 268.37421:21 269.07776:402 270.08087:107 270.41016:24 273.59824:20 273.71292:20 276.97079:19 279.04242:41 279.0705:345 279.10303:33 280.07578:57 281.05887:40 281.07346:222 281.08472:464 282.07764:55 282.1022:57 283.04453:39 283.09662:18 284.52365:17 288.0864:24 289.07703:30 289.09082:26 290.06604:17 290.32031:17 291.0636:17 292.07312:186 293.05682:30 293.08163:65 293.09555:19 294.05228:26 294.97235:35 295.06049:64 295.11752:18 296.06039:57 296.78995:20 296.9686:20 297.03232:26 297.04044:56 297.07507:4417 298.04648:28 298.07513:690 298.08896:326 299.0705:145 299.08743:24 305.03748:19 305.05569:20 305.07672:48 306.0918:18 307.04242:55 307.06503:47 307.09598:1104 307.11475:156 308.0705:20 308.09933:169 309.07803:52 309.09238:65 310.09406:21 310.11337:30 311.05249:40 311.06894:59 311.09341:35 312.07083:18 314.45236:30 315.97232:18 317.1019:26 318.07306:44 318.58322:60 319.03598:22 319.09595:22 319.92932:18 320.07321:30 320.94385:30 321.02969:20 321.07513:1158 322.06647:166 322.08194:136 323.07614:25 323.09848:30 323.108:42 324.09189:20 327.00238:31 327.08359:137 327.09518:51 327.66028:20 328.06628:40 328.09479:44 329.09561:18 333.06836:115 333.08698:18 334.07324:47 335.04669:28 335.08911:387 335.10281:165 335.20044:17 336.10361:41 338.06842:34 339.07608:25 339.1004:21 340.08801:35 345.06577:18 345.0838:78 350.79544:24 350.86905:34 351.05371:31 351.07642:492 351.08664:1161 351.22171:25 352.05792:46 352.08344:346 352.86844:28 353.08932:49 354.09445:18 354.19006:27 356.16403:26 363.0564:90 363.08017:366 363.09549:514 363.1644:20 364.04865:30 364.0621:30 364.08759:169 364.09836:125 364.31219:20 365.09625:62 367.98727:18 371.92953:25 372.43262:28 375.65933:29 379.57932:24 381.064:19 381.09805:1215 381.20587:32 381.91425:27 382.09094:259 382.10751:120 382.59949:22 383.08459:22 383.10175:40 384.10187:43 389.16516:26 398.04459:23 399.01303:26 399.07397:93 399.10547:1727 400.10431:432 400.11679:182 401.1174:19 401.68716:24 417.00662:28 417.03662:85 417.06296:87 417.11673:11520	297.07507; C17H13O5; O=C2C(=COC1=C2(C=CC(O)=C1CCO))C3=CC=C(O)C=C3	267.06583; C16H11O4; O=C2C(=COC1=C2(C=CC(O)=C1C))C3=CC=C(O)C=C3			18.01123; H2O; O	120.0416; C4H8O4; OCC(O)C(O)CO		
Tryptophanol (not validated)_170	0	0	0	0	0	0	0	0	0	0	0	27014	986	4894	0	0	0	0	0	0	0	8672	0	0	0	0	0	507	1903	0	2501	LE_FruitGreen_Pos-123	LE_FruitGreen_Pos	27014	4.43	144.082	3.06	[M+H-H2O]+	Tryptophanol	MS/MS confirmed	Annotated	2	Indole derivatives	Indole and derivatives	10	C10H11NO	OCCC2=CNC1=CC=CC=C12	MBBOMCVGYCRMEA-UHFFFAOYSA-N	HMDB=HMDB0003447,KNApSAcK=C00000114,ChEBI=CHEBI:17890,YMDB=YMDB00577,FooDB=FDB010973;FDB030938,BMDB=BMDB03447,PubChem=10685,PlantCyc=CPD-341,UNPD=UNPD191055	144.08199:27014 145.08534:4107 146.0887:167	91.05474:20 115.05663:45 116.05702:58 117.05622:97 117.07182:113 118.07597:18 127.05348:17 128.06415:18 142.06419:16 143.06111:30 143.07677:183 144.08139:2391	144.08139; C10H10N; C1=CC=C2C(=C1)NC=C2CC							
Tryptamine (not validated)_295	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5918	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-260	NT_Root_Pos	5918	3.77	161.108	1.79	[M+H]+	Tryptamine	MS/MS confirmed	Annotated	2	Indole derivatives	Indole and derivatives	10	C10H12N2	NCCC2=CNC1=CC=CC=C12	APJYDQYYACXCRM-UHFFFAOYSA-N	HMDB=HMDB0000303,KNApSAcK=C00001434,ChEBI=CHEBI:16765;CHEBI:57887,DrugBank=DB08653,SMPDB=PW_C000207,FooDB=FDB000917,STOFF=STOFF_1440,BMDB=BMDB00303,Urine=HMDB0000303,Feces=HMDB0000303,Serum=HMDB0000303,PubChem=3985862;1150,PlantCyc=TRYPTAMINE,UNPD=UNPD94125	161.10796:5918 162.11131:1216 163.11467:11675	106.06441:20 107.05997:62 120.08547:26 122.02154:76 124.0427:24 127.06072:21 130.05008:37 130.06021:36 130.06712:41 130.07286:33 131.06618:65 132.0764:114 132.08368:74 142.06375:27 142.12466:21 143.08505:16 143.95959:18 144.08307:377 145.05472:26 161.10588:391	144.0807; C10H10N; N1=CC(C=2C=CC=CC1=2)CC	132.0807; C9H10N; CC1=CNC2=CC=CC=C12			17.02281; NH3; N			
Tryptophan_689	3782	2461	3517	1081	612	37100	8028	11224	3479	8585	4993	9821	24345	1509	14916	3528	1744	7154	15870	12852	4311	0	3913	8696	6408	7966	28798	4366	4294	2478	23622	GG_LeafStem_Pos-385	GG_LeafStem_Pos	37100	4.57	205.0975	2.8	[M+H]+	Tryptophan	Standard confirmed	Validated	1	Indole derivatives	Indole and derivatives	11	C11H12N2O2	O=C(O)C(N)CC2=CNC=1C=CC=CC=12	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	205.09755:37100 206.1009:10223 207.10426:663	76.04964:27 81.81519:18 91.05756:113 98.43751:20 103.05547:19 105.07178:20 115.05652:104 115.0649:21 116.05318:26 116.06804:23 117.05341:54 117.05935:85 117.06791:121 118.0659:1026 118.66669:18 119.06788:77 119.42743:17 127.96584:39 129.23923:17 130.06381:105 130.07401:21 131.06946:17 132.04814:21 132.0799:469 140.04483:18 140.79025:22 142.06094:38 142.06729:130 143.05942:18 143.06937:186 143.0764:125 144.06462:23 144.08064:515 145.08392:42 145.08813:17 145.77927:20 145.92012:17 145.93004:17 145.98248:18 146.05557:521 146.06114:1425 146.1041:20 147.05914:38 147.06631:23 147.07858:23 148.06607:17 152.4326:24 158.9826:18 159.09026:62 159.09683:76 160.07552:69 160.10023:60 161.09932:20 170.06023:141 171.05598:19 175.69559:19 186.96776:21 188.07114:3979 189.05734:34 189.07076:252 189.078:282 189.80362:17 190.07753:142 202.43098:17 205.09874:494	188.07114; C11H10NO2; O=C(O)CCC2=CNC=1C=CC=CC=12	144.08064; C10H10N; C=1C=CC2=C(C=1)NC=C2CC	118.0659; C8H8N; C=1C=CC=2NC=CC=2(C=1)					
9-methanesulfinylnonanenitrile (isomer of 666)_665	0	0	0	3890	3761	0	0	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_Pos-219	AT_LeafStem_Pos	3890	3.59	202.1258	3.03	[M+H]+	1-cyano-8-(methylsulfinyl)octane	Top hit was used by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-nitrile)	Glucosinolate breakdown metabolites	10	C10H19NOS	N#CCCCCCCCCS(=O)C	XGRYRNQISNOEGY-UHFFFAOYNA-N	ChEBI=CHEBI:91153,UNPD=UNPD5597	202.12584:3890 203.12919:912 204.13255:334	79.04679:19 79.05784:27 93.06668:20 138.12804:18 177.88336:18 202.12885:262	138.12804; C9H16N; N#CCCCCCCCC				64.0008; CH4OS; O=SC			
9-methanesulfinylnonanenitrile (isomer of 665)_666	0	0	0	25448	84313	0	0	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_Pos-328	AT_Root_Pos	84313	4.93	202.126	4.89	[M+H]+	1-cyano-8-(methylsulfinyl)octane	Top hit was used by considering unique masses. Isomer of 665	Annotated	3	Glucosinolate breakdown metabolites (-nitrile)	Glucosinolate breakdown metabolites	10	C10H19NOS	N#CCCCCCCCCS(=O)C	XGRYRNQISNOEGY-UHFFFAOYNA-N	ChEBI=CHEBI:91153,UNPD=UNPD5597	202.12596:84313 203.12931:24366 204.13267:6281	55.05069:19 56.05119:26 56.05687:18 58.06543:22 65.0086:62 67.03737:20 67.05679:20 69.06554:17 70.06315:20 70.08631:17 76.63316:18 77.03963:44 79.05154:122 79.05875:75 82.06621:112 83.06737:21 83.07288:39 84.07984:17 84.08679:20 92.0535:18 93.07018:225 93.07404:132 94.06034:23 94.07353:57 95.08231:63 95.08938:17 96.08171:140 96.08988:17 97.08922:77 97.10336:38 98.07401:20 103.05244:18 105.06882:18 108.0848:21 109.09129:34 110.08705:38 110.10285:43 114.31314:20 116.187:26 117.83939:22 121.10078:139 121.11013:18 122.09975:38 122.10968:21 123.09486:17 135.28406:22 138.1048:17 138.12692:490 138.13434:200 139.11667:30 139.13062:102 140.14409:20 144.25102:21 145.63409:22 159.94591:17 173.70505:33 179.19388:19 202.12613:5387	138.1269; C9H16N; N#CCCCCCCCC				63.9918; CH4OS; O=SC			
1-isothiocyanato-8-methanesulfinyloctane_931	0	0	0	9397	15308	0	0	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_Pos-454	AT_Root_Pos	15308	4.18	234.099	7.07	[M+H]+	Hirsutin	Top hit was used by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-isothiocyanato)	Glucosinolate breakdown metabolites	10	C10H19NOS2	O=S(C)CCCCCCCCN=C=S	BCRXKWOQVFKZAG-UHFFFAOYNA-N	HMDB=HMDB0035923,KNApSAcK=C00000138,ChEBI=CHEBI:91152,FooDB=FDB014717,UNPD=UNPD18477	234.09903:15308 235.10238:3105 236.10574:1964	84.06114:17 84.08755:18 93.07099:17 101.04474:23 102.04258:18 103.03315:29 108.07662:18 108.08299:61 110.09625:21 114.03885:89 115.06134:20 123.08352:20 126.11362:20 126.13113:22 161.11028:17 162.10789:20 170.08641:20 170.09875:176 171.10785:17 172.0954:20 178.12714:24 234.09769:581	170.09875; C9H16NS; C(=NCCCCCCCC)=S				63.9989; CH4OS; O=SC			
9-methanesulfinylnonanoic acid_672	0	0	0	792	5124	0	0	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_Pos-343	AT_Root_Pos	5124	3.71	203.1112	4.43	[M-H2O+H]+	9-(methylsulfinyl)nonanoic acid	Top hit was used.	Annotated	3	Glucosinolate breakdown metabolites (-COOH)	Glucosinolate breakdown metabolites	10	C10H20O3S	O=C(O)CCCCCCCCS(=O)C	XZYIQKMSOAQJCG-UHFFFAOYNA-N	ChEBI=CHEBI:91156	203.11121:5124 204.11456:974 205.11792:358	97.06541:19 111.11492:18 120.09077:24 130.06856:28 203.11317:150								
2-amino-9-methanesulfinylnonanoic acid_947	0	0	0	317	1249	0	0	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_Pos-462	AT_Root_Pos	1249	3.1	236.1308	2.28	[M+H]+	pentahomomethionine S-oxide	Top hit was used by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites	Glucosinolate breakdown metabolites	10	C10H21NO3S	O=C(O)C(N)CCCCCCCS(=O)C	PUZLVBQOZIVDKI-UHFFFAOYNA-N	ChEBI=CHEBI:91225	236.1308:1249 237.13415:328 238.13751:112	126.12767:18 126.13214:29 175.11118:17 190.12909:82					CO2 loss	64.00_CH4OS		
2-amino-10-methanesulfinyldecanoic acid_1054	0	0	0	0	1393	0	0	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_Pos-504	AT_Root_Pos	1393	3.14	250.1478	2.74	[M+H]+	2-amino-10-methanesulfinyldecanoic acid	New metabolite was suggested by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-amino acid)	Glucosinolate breakdown metabolites	11	C11H23NO3S	CS(=O)CCCCCCCCC(N)C(O)=O	QRXRWDDFTQIZAV-UHFFFAOYNA-N	ChEBI=CHEBI:91226	250.14781:1393 251.15116:607 252.15452:79	186.13466:43 204.14819:23 250.14757:82	186.1347; C10H20NS	204.1482; C10H22SNO			64.0129; CH4OS; O=SC	45.99938; CH2O2; O=CO		
5-methanesulfinylpentanenitrile_182	0	0	0	2714	0	0	0	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_Pos-69	AT_LeafStem_Pos	2714	3.43	146.0638	2.21	[M+H]+	5-Methylsufinylpentyl nitrile	Third hit was used by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-nitrile)	Glucosinolate breakdown metabolites	6	C6H11NOS	N#CCCCCS(=O)C	FGYQUFZANKOISC-UHFFFAOYNA-N	KNApSAcK=C00007667,UNPD=UNPD220135	146.06378:2714 147.06713:393 148.07049:121	68.99727:20 82.06016:18 82.06422:22 87.02655:20 99.06401:17 101.04746:17 119.0551:34 121.04789:18 146.067:90	82.0642; C5H8N; CCCCC#N				64.00278; CH4OS; O=SC			
7-methanesulfinylheptanenitrile_409	0	0	0	664	1823	0	0	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_Pos-175	AT_Root_Pos	1823	3.26	174.0956	3.43	[M+H]+	UNPD26106	Second hit was used by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-nitrile)	Glucosinolate breakdown metabolites	8	C8H15NOS	N#CCCCCCCS(=O)C	MVGLREOVTAENKK-UHFFFAOYNA-N	UNPD=UNPD26106	174.09557:1823 175.09892:249 176.10228:146	110.09879:18 113.95992:17 174.09328:147	110.09879; C7H12N; N#CCCCCCC				63.9945; CH4OS; O=SC			
7-methanesulfinylheptan-1-amine_460	0	0	0	1129	2082	0	0	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_Pos-194	AT_Root_Pos	2082	3.32	178.1263	2.08	[M+H]+	7-methanesulfinylheptan-1-amine	New metabolite was suggested by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-amine)	Glucosinolate breakdown metabolites	8	C8H19NOS	CS(=O)CCCCCCCN	NEMIGFQIONIZCH-UHFFFAOYNA-N	ChEBI=CHEBI:91155	178.12627:2082 179.12962:639 180.13298:138	95.08449:20 95.86482:18 97.09934:19 114.12994:94 117.07859:19 178.12628:18 178.13393:20					64.004; CH4OS; O=SC	17.0306; NH3; N		
8-methanesulfinyloctanenitrile_539	0	0	0	5522	21547	0	0	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_Pos-252	AT_Root_Pos	21547	4.33	188.1106	4.16	[M+H]+	UNPD197078	Forth hit was used by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-nitrile)	Glucosinolate breakdown metabolites	9	C9H17NOS	N#CCCCCCCCS(=O)C	VRYSUGWFYFXWLB-UHFFFAOYNA-N	ChEBI=CHEBI:91154,UNPD=UNPD197078	188.1106:21547 189.11395:4284 190.11731:1301	55.05398:20 59.069:19 67.05314:48 68.04909:24 79.05495:100 80.05553:23 81.05856:17 82.06714:18 83.07358:24 83.08414:20 95.39463:21 107.08527:17 124.11395:63 147.04427:37 188.05684:18 188.11208:998	124.11395; C8H14N; N#CCCCCCCC				63.9991; CH4OS; O=SC			
1-isothiocyanato-7-methanesulfinylheptane_828	0	0	0	667	2846	0	0	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_Pos-408	AT_Root_Pos	2846	3.45	220.0834	6.41	[M+H]+	1-Isothiocyanato-7-(methylsulfinyl)heptane	Top hit was used by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-isothiocyanato)	Glucosinolate breakdown metabolites	9	C9H17NOS2	O=S(C)CCCCCCCN=C=S	OGYHCBGORZWBPH-UHFFFAOYNA-N	HMDB=HMDB0038441,KNApSAcK=C00000137,FooDB=FDB017799,UNPD=UNPD17815	220.08342:2846 221.08677:536 222.09013:197	87.03065:31 95.97549:17 110.0899:19 123.1078:25 156.08737:56 206.59799:20 218.12479:18 220.0751:37 220.08215:98	156.08737; C8H14NS; C(=NCCCCCCC)=S				63.9948; CH4OS; O=SC			
8-methanesulfinyloctan-1-amine_577	0	0	0	11755	21552	0	0	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_Pos-272	AT_Root_Pos	21552	4.33	192.1414	2.49	[M+H]+	8-methanesulfinyloctan-1-amine	New metabolite was suggested by considering unique masses.	Annotated	3	Glucosinolate breakdown metabolites (-amine)	Glucosinolate breakdown metabolites	9	C9H21NOS	CS(=O)CCCCCCCCN	SSWZIHDEYOORCA-UHFFFAOYNA-N	ChEBI=CHEBI:91158	192.14137:21552 193.14472:4209 194.14808:1176	69.07372:44 71.07927:18 84.08685:23 109.09753:17 126.12373:43 126.13371:24 128.13226:20 128.14276:165 129.14502:107 146.05725:18 174.12953:23 174.14011:20 191.95273:18 192.1442:954 192.18057:17	128.1433; C8H18N; NCCCCCCC=C				64.0014; CH4OS; O=SC	17.0306; NH3; N		
Flavonol base + 3O_1403	0	4078	0	0	0	11178	0	14231	0	26246	0	0	0	0	0	0	0	0	0	367	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-1186	GU_LeafStem_Pos	26246	4.42	287.055	4.37	[M+H]+	Kaempferol	Top hit was used by considering unique masses.	Annotated	3	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	287.05502:26246 288.05837:8267 289.06173:1139	65.03642:40 69.00157:21 95.04881:22 105.0302:58 105.0345:34 107.04916:29 111.01124:17 116.05983:34 117.07256:25 121.02531:81 121.03046:24 128.06329:25 133.02737:50 135.04218:20 137.02162:76 145.07263:20 146.07417:18 153.00089:17 153.01056:68 153.0213:42 153.02736:29 157.05957:30 157.07755:17 158.0739:19 159.11246:30 163.04208:33 165.01602:103 166.02287:18 167.05885:19 171.03903:20 171.98245:20 174.05739:30 181.00832:20 187.60716:23 189.05724:40 203.0768:19 213.03192:20 213.05409:92 231.07039:17 241.05995:49 242.03029:25 242.04735:21 243.06734:17 258.04553:53 259.06165:44 260.06177:19 260.07129:19 269.01779:19 269.04477:64 273.08636:18 280.18665:17 287.01514:43 287.03018:73 287.05533:3571	287.0553; C15H11O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3							
Kaempferol_1404	0	848	0	0	0	1425	0	0	0	934	0	0	0	0	2776	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Kaempferol	MT_Flower_Pos	2776	3.44	287.05501	6.01	[M+H]+	Kaempferol	Standard confirmed, RT is correct, but the ion abundances do not make sence	Validated	3	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		67.01517:20 68.99865:83 69.03439:27 79.05782:21 83.12202:23 91.05269:22 93.03223:76 94.04588:27 97.02904:60 105.02528:44 105.03166:25 107.04532:47 107.0522:24 109.0285:41 111.00381:47 111.00914:22 114.63329:33 119.05154:22 121.01765:72 121.02863:614 122.0257:17 123.04075:23 123.21066:25 127.03752:29 127.04739:18 128.06747:25 129.06909:44 129.53368:17 131.15176:18 133.02345:78 133.02922:138 135.0473:45 137.0141:82 137.02419:279 139.03828:24 139.05052:33 141.05548:33 141.06197:71 141.06935:27 143.04289:17 145.04759:18 145.06203:112 147.04033:108 148.04671:78 151.02757:18 151.93614:25 152.99855:24 153.01649:1203 154.01132:34 154.02023:106 157.06505:173 157.07367:42 160.04684:26 161.06091:39 161.06737:51 164.03645:34 165.01711:703 165.37405:17 167.02028:95 171.04036:42 172.04431:18 172.05305:31 177.04893:17 178.00838:17 179.03998:27 180.09503:17 184.04112:18 184.04854:53 185.03596:23 185.05612:62 185.065:64 187.03404:17 189.05672:38 190.98056:20 195.02992:32 195.04314:17 197.05803:107 197.06654:30 199.01826:20 199.32259:25 201.04973:19 203.07411:21 203.08171:29 206.48631:38 207.99236:24 208.30887:18 212.04776:20 212.98764:42 213.0524:199 214.05836:43 216.03503:19 217.05292:41 218.05693:21 224.04788:35 227.03931:25 229.05434:63 230.9928:31 231.06213:83 232.0414:27 233.03702:19 233.0713:27 240.01692:17 240.04199:25 241.04413:81 241.05757:158 242.05345:44 252.72511:18 255.79488:38 257.04001:55 258.0408:148 258.05188:96 258.06345:40 258.0787:43 259.03009:30 259.05368:166 259.06342:45 259.08475:23 259.19049:20 267.3277:51 269.04266:64 285.03903:34 286.05267:41 286.77557:20 286.98605:67 287.02313:351 287.05423:17458 287.09616:53 287.10983:81 287.1189:33	287.05707; C15H11O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3	153.01868; C7H5O4; O=CC=1C(O)=CC(O)=CC=1(O)						
Quercetin_1566	547	1063	0	0	0	1538	0	0	0	1760	0	0	0	0	4182	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Quercetin	MT_Flower_Pos	4182	3.62	303.04993	5.37	[M+H]+	Quercetin	Standard confirmed, RT is correct, MS/MS spectrum is a little bit different from the standard	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		67.04961:34 68.99844:21 70.42873:19 70.49187:23 80.02454:18 93.03192:57 94.6843:23 95.05478:31 105.0314:29 107.63013:18 109.03062:64 110.03216:22 110.06653:17 110.996:20 111.0034:50 112.00052:30 115.05278:25 115.05939:34 120.99667:21 121.0268:32 122.03029:104 124.04596:46 127.0564:112 127.07165:23 128.04208:20 128.0631:38 131.04475:21 131.05222:31 132.05841:37 132.99312:24 135.04089:65 136.00978:31 137.02386:667 138.03566:28 139.02089:25 139.44319:17 144.04742:24 145.00023:25 145.02821:27 145.06238:40 148.99533:21 149.02208:47 149.06039:27 149.99046:44 150.02927:27 153.00247:73 153.01913:816 154.01208:40 154.02211:42 155.02522:17 155.04164:74 155.04884:42 156.05054:28 157.06837:18 159.04037:105 160.05632:17 161.0477:18 161.0583:39 162.25397:19 163.03891:57 163.04742:27 165.00662:63 165.01787:486 166.03362:18 167.93893:18 171.04254:25 173.05792:76 173.06638:91 174.06329:22 176.7243:29 176.99402:18 177.06122:34 178.00084:25 178.02998:18 178.99934:31 181.86172:18 183.04369:180 184.0526:23 187.03813:211 187.04741:45 189.05019:22 191.02296:25 191.03674:65 194.01401:20 194.39906:23 195.02843:44 200.05693:26 201.05269:415 201.06841:21 202.05051:49 204.04329:24 204.05377:27 205.04646:21 206.04039:27 207.03983:17 207.45399:32 208.01015:28 211.0473:26 211.54228:20 213.05104:19 213.06198:75 215.03436:60 217.05328:98 219.02913:86 219.0666:22 221.00458:24 221.79974:18 224.17953:44 225.24054:20 228.02608:41 228.04216:25 228.98239:20 229.01398:19 229.02277:30 229.04726:635 229.0574:175 229.07817:24 230.03748:18 230.0547:91 232.05673:24 233.0459:20 239.03859:37 246.04518:24 247.06377:46 248.07614:47 249.06015:22 256.97559:49 257.04733:515 258.05719:93 267.04422:19 268.03159:33 269.03052:23 271.4761:21 274.04742:264 279.14218:33 281.37524:20 281.4234:49 284.02853:27 284.98822:24 284.99811:27 285.0354:101 285.05319:19 286.0351:20 286.04517:45 286.05557:31 288.08783:30 301.03979:129 301.24362:18 301.83826:17 302.0054:17 302.02618:20 302.04761:20 302.67398:19 302.99786:84 303.0181:251 303.05008:12057 303.09753:37	303.05035; C15H11O7; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3	153.01868; C7H5O4; O=CC=1C(O)=CC(O)=CC=1(O)						
Flavonol base + 2O, 1MeO_1558	0	0	0	0	0	5759	0	1593	0	9991	0	0	0	0	1320	3439	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Tectorigenin	GU_LeafStem_Pos	9991	4	301.07066	5.99	[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		56.63584:24 68.99364:111 68.99752:57 69.3529:18 69.999:19 71.00873:18 84.01767:17 85.02418:22 94.00065:43 94.00826:36 96.70148:18 101.13634:17 102.85796:19 111.99661:23 112.01318:25 112.02094:18 113.01652:18 114.03139:22 117.05322:17 118.03209:52 118.04234:441 119.04065:23 119.04964:17 121.03438:18 127.05022:17 128.05556:40 128.06151:109 131.037:28 132.05869:20 136.01561:21 136.03162:25 140.00943:480 141.01338:23 145.02397:19 145.06035:18 145.06786:24 147.04202:27 153.00948:17 153.01703:38 155.0461:17 156.05705:55 156.06212:19 158.0396:22 158.07433:21 159.0407:18 159.04654:24 160.04962:20 162.98834:20 163.00024:26 168.00623:1329 168.05879:20 168.99966:68 169.01274:162 169.02112:40 170.01184:45 170.02112:24 171.04816:22 172.86482:17 173.06204:47 180.85439:17 181.06038:20 181.25729:29 183.41455:28 183.69441:17 184.04927:245 184.16341:19 185.75784:17 187.03241:22 187.50214:25 191.90987:23 194.03712:76 195.04958:25 195.19231:23 196.04277:17 198.06619:29 204.06908:18 211.0309:23 211.04121:54 211.04898:17 212.03819:102 212.05081:189 213.0488:105 213.06647:39 216.04369:18 219.00362:17 224.87808:17 227.07463:52 227.66985:48 229.03357:39 229.0446:44 229.05423:57 229.06985:24 230.05042:51 230.06503:33 231.07245:26 238.0943:28 238.61502:18 239.02937:54 240.04187:287 241.04256:70 241.05733:57 241.52483:17 245.07513:29 245.98529:31 250.09142:18 255.07837:18 257.02774:20 257.04318:181 258.04095:80 258.05283:338 259.05585:19 267.01697:25 268.02786:51 268.03763:82 268.06177:25 269.04333:150 269.0578:44 273.88898:20 274.07523:19 279.49179:29 281.92691:30 282.05264:17 283.06161:58 284.97113:18 284.99078:37 285.01062:81 285.03836:1668 285.13712:34 285.32016:19 285.36523:40 286.00516:43 286.04718:8732 286.15027:19 286.6369:20 286.79114:17 287.05237:1434 287.32932:18 287.85248:17 288.02246:17 288.04498:67 288.0658:38 288.63171:27 288.94629:18 289.04108:17 289.06125:23 289.48312:20 290.0665:20 290.86362:17 299.28885:17 300.05722:41 301.02533:85 301.07123:17293 301.12219:232	301.0706; C16H13O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3	153.01868; C7H5O4; O=CC=1C(O)=CC(O)=CC=1(O)			15.0233; CH3; C			
Isorhamnetin_1685	0	0	0	0	0	5284	0	0	0	3422	0	0	0	0	803	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	isorhamnetin	GG_LeafStem_Pos	5284	3.72	317.06558	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		64.02906:56 68.99684:57 87.22951:31 92.02034:21 93.03191:105 106.89045:23 111.00558:20 121.03009:133 122.03285:65 123.03186:22 123.04315:27 126.04162:21 127.05322:20 137.0217:20 139.03683:83 139.04601:46 140.0444:17 145.05911:27 146.98341:19 147.0442:47 151.03319:22 151.0396:48 152.0072:17 153.00751:253 153.01868:1111 154.01799:29 154.02438:77 154.86371:20 155.024:24 155.49017:23 161.06793:33 162.02823:36 162.05283:27 163.03583:24 163.48814:53 164.04445:38 164.98274:24 165.01212:37 165.01802:65 166.02521:22 168.96927:18 172.02382:58 173.04541:25 173.05641:84 173.56802:20 175.08698:27 177.04727:49 177.06543:19 179.02049:17 181.0159:45 182.04089:30 183.04788:23 183.05614:68 187.02592:25 189.06166:43 192.03508:27 195.04254:21 200.04233:40 201.05583:34 203.02849:56 203.04092:64 204.04066:24 206.04417:18 211.03586:17 214.04877:17 215.02763:31 215.0408:22 215.19533:20 217.05571:274 218.03792:29 218.05125:133 219.02975:38 219.06543:28 222.75598:33 223.04875:42 224.69928:36 227.99797:17 228.03714:195 228.04617:120 229.05042:534 230.01997:22 230.04704:136 231.02774:145 231.93561:23 232.05046:30 233.03716:40 239.76947:39 243.06004:17 245.04297:209 246.03011:15 246.04166:58 246.05231:143 246.0643:69 246.39423:30 247.03206:49 247.06113:20 255.2715:26 256.03769:33 257.04349:344 258.03195:25 258.05057:85 260.02954:61 260.03906:25 260.46661:20 261.06619:25 261.08148:19 262.07581:36 263.91162:18 271.0369:21 271.06857:53 273.01135:24 273.0257:45 273.03986:182 274.02441:20 274.04828:289 274.97568:21 275.04239:83 275.05377:34 283.97906:34 284.0239:114 284.04126:17 284.54703:26 285.03952:627 285.06168:42 285.37982:18 286.04584:88 287.01044:23 287.01926:73 287.04947:26 288.0242:33 288.04587:22 289.05481:20 289.07028:23 299.039:18 299.04929:20 301.6684:20 301.98068:42 301.99521:61 302.0159:48 302.04318:1511 303.02539:47 303.04706:164 306.96344:27 312.07532:27 316.05804:29 316.92343:17 316.9364:25 316.94815:23 316.99289:41 317.0061:46 317.06647:12328 317.10013:47 317.11874:93 317.16635:20	317.0656; C16H13O7	153.01868; C7H5O4; O=CC=1C(O)=CC(O)=CC=1(O)			15.0233; CH3; C	32.0264; CH4O; CO		
Flavonol base + 4O, 1MeO_1814	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15723	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-817	MT_Flower_Pos	15723	4.2	333.0608	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	333.06076:15723 334.06411:2925 335.06747:550	111.00836:17 125.055:17 139.04395:21 152.01538:18 153.01689:17 154.02589:17 161.02679:17 167.04358:18 188.05106:36 189.05923:18 195.036:36 205.05009:17 208.04352:20 212.75722:20 216.02469:20 216.03381:20 217.04106:44 219.02841:53 234.01741:21 245.03793:17 246.05534:18 258.05719:27 259.0679:20 273.04773:20 287.05728:21 289.0419:23 291.08347:19 300.13568:20 301.03726:19 302.04773:42 304.06052:41 318.03198:73 324.69055:17 331.04706:20 333.02219:22 333.06:1217	333.05969; C16H13O8; COC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O							
Flavonol base + 2MeO_1544	0	0	0	0	0	0	142359	1457	0	782	217930	0	0	0	0	0	2419	393	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1240	GU_Root_Pos	217930	5.34	299.0928	6.75	[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	299.09277:217930 300.09612:45991 301.09948:7600	51.27713:17 79.05212:18 92.0249:21 95.01695:20 96.01682:19 102.04934:39 105.06916:20 107.03919:20 107.04607:51 108.01543:24 108.05009:18 109.05584:19 113.75072:20 115.05079:20 118.03815:27 119.04681:17 119.61227:19 120.05581:17 121.06264:20 122.03696:21 123.00503:43 124.01402:105 127.97777:21 128.06903:49 129.06633:19 131.05345:26 132.05496:77 132.06006:236 133.03143:21 133.06018:71 133.06741:80 134.07285:33 135.04018:71 135.05128:25 137.05663:39 140.05905:23 141.07315:22 141.08531:31 145.05646:26 145.06952:23 149.02029:38 150.01219:20 150.99791:41 151.00485:102 151.03537:17 151.05815:20 152.01393:55 153.07668:38 155.04886:20 155.21008:18 156.00197:17 156.06099:20 157.05266:22 157.06451:75 163.04266:25 163.95587:29 164.03752:20 165.07964:20 166.02563:451 166.03822:34 166.07358:28 166.29169:18 167.01237:20 167.03055:38 167.04015:28 167.05354:21 168.05676:253 168.49509:17 169.0403:23 169.05359:21 169.07547:18 170.07155:17 170.66336:35 171.05234:51 171.08762:18 172.05719:29 172.08983:68 172.73178:17 173.10039:17 174.0708:23 174.08447:35 175.04311:53 176.0405:36 176.04976:72 180.06166:42 181.07552:26 182.04909:28 182.07027:177 182.08501:26 182.24234:17 183.07857:185 183.08817:61 184.08127:17 185.04968:28 185.05888:121 185.07382:33 186.04652:17 186.07016:37 187.05927:29 187.06947:22 188.0726:17 190.05614:24 191.94528:26 193.05785:41 194.05498:18 195.04796:105 195.05826:29 196.04678:18 196.05722:69 197.04819:58 197.05577:143 197.09599:18 197.10748:18 197.21257:18 198.06473:99 199.03702:18 199.0457:37 199.07748:167 200.08081:39 208.04976:53 208.21774:19 209.86876:17 210.06136:61 210.07768:100 211.06532:60 211.07845:375 212.04475:88 212.056:27 212.07893:112 212.08655:75 212.3035:27 213.05112:167 213.061:232 213.08553:44 214.05386:38 214.06628:18 214.11819:25 216.99745:21 219.90726:23 224.04575:18 225.05064:36 225.06297:19 226.05003:28 226.06567:36 227.06914:424 227.09349:23 227.89592:17 228.05583:21 228.06836:89 228.07555:178 228.08847:17 229.08701:17 230.06271:18 230.47429:18 238.06618:41 238.89943:17 239.06918:356 239.07892:156 239.40273:24 239.47498:23 240.04929:40 240.06676:55 240.07823:210 241.03371:35 241.05046:155 241.06052:80 241.08028:19 242.03619:24 242.04967:35 243.06067:17 243.10371:668 243.95464:19 244.10992:39 246.76416:20 250.06107:21 252.02251:18 252.04602:24 253.09119:46 254.05443:35 255.06149:249 255.08136:31 256.05508:85 256.07376:1278 256.09357:61 257.07504:289 263.3223:17 266.06555:19 267.0018:21 267.04471:25 267.06857:312 267.08774:20 268.05389:35 268.06592:58 268.07941:18 268.5007:21 269.03259:20 281.07782:32 283.0563:213 283.06671:185 283.45346:17 283.9798:18 284.01172:17 284.06857:2398 284.89886:19 285.03827:22 285.07675:498 285.09058:91 286.06873:63 287.07672:25 287.08841:30 293.36673:18 298.08292:21 299.00851:26 299.03732:94 299.06284:43 299.09265:19768 299.14169:181 299.29138:18	299.09265; C17H15O5; O=C1C(O)=C(OC2=CC(OC)=CC=C12)C=3C=CC=C(OC)C=3	284.06857; C16H12O5; O=C1C(O)=C(OC2=CC(OC)=CC=C12)C=3C=CC=C(O)C=3						
Kaempferol-7-O-rhamnoside_2352	0	0	0	720	0	0	0	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-7-O-rhamnoside	AT_LeafStem_Pos	720	2.86	433.11292	5.28	[M+H]+	Kaempferol-7-O-rhamnoside	Standard confirmed	Validated	1	Flavonol O-glycosides-Flavonol+3O	Flavonol O-glycosides	21	C21H20O10	O=C2C(O)=C(OC3=CC(OC1OC(C)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(O)C=C4	HQNOUCSPWAGQND-UHFFFAOYNA-N	HMDB=HMDB0126551,KNApSAcK=C00005150,FooDB=FDB016474,NANPDB=NANPDB_1106;NANPDB_1147;NANPDB_1326,LipidMAPS=LMPK12111851,UNPD=UNPD103316;UNPD124485;UNPD168258;UNPD173504;UNPD8220		71.04958:30 111.0071:26 121.02055:18 122.02872:23 125.02971:23 129.07108:47 133.02724:52 139.61113:17 152.82094:18 153.00552:37 153.01689:208 153.29855:26 165.00961:30 165.01997:84 166.02481:42 167.01877:33 169.06194:35 184.07054:28 189.05148:26 193.44853:20 200.0374:37 212.79797:21 213.04942:17 213.06079:28 216.13519:33 231.06717:64 235.58005:29 258.01508:30 258.05136:17 259.0368:61 259.06784:19 259.47644:23 260.07962:25 286.04092:27 286.99942:74 287.05466:7368 287.09729:23 287.30969:21 288.00983:28 288.01984:19 288.05679:1026 288.0769:112 289.03867:28 289.06198:203 289.073:46 290.02621:25 290.07471:36 315.38232:36 330.05713:17 433.05814:58 433.08447:143 433.11166:990 433.14072:46	287.05466; C15H11O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				146.057; C6H10O4; OC1COC(C)C(O)C1(O)			
Flavonol base + 3O, O-Hex_2442	0	1021	0	0	0	4979	0	6370	0	11885	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Quercetin-3-O-rhamnoside	GU_LeafStem_Pos	11885	4.07	449.10784	4.37	[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		85.01132:25 85.02949:78 112.15451:21 129.05487:44 229.04373:18 287.05557:42 287.06277:20 303.01819:26 303.05096:763 304.04279:55 304.06137:69 305.04678:30 314.1973:29 316.05243:39 369.05716:19 449.04883:25 449.1095:25	287.05557; C15H11O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				162.0592; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Quercetin-3-O-glucoside_2533	0	830	0	0	0	43846	0	0	0	33740	0	0	0	0	1014	0	0	0	0	0	0	0	0	0	624	0	0	677	0	0	0	Quercetin-3-O-glucoside	GG_LeafStem_Pos	43846	4.64	465.10275	4.03	[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		84.99052:19 111.01006:27 127.02965:20 127.03911:22 145.049:18 153.01744:71 163.04436:19 201.05081:22 219.02655:30 229.03152:27 229.0535:17 257.03897:20 258.86279:30 302.85242:18 303.00986:20 303.04922:2591 304.05035:350 304.06522:72 304.08456:22 305.05328:32 305.0647:57 315.62634:20 355.89743:17 370.03665:27 426.94406:24 430.1037:21 465.02957:18 465.08124:29 465.11502:117	303.04922; C15H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C(O)=C3				162.05423; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Quercetin-4'-O-glucoside_2532	10962	1514	365	330	0	1160	0	0	0	925	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_Pos	10962	4.04	465.10275	4.51	[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		97.03024:26 110.99934:32 127.04063:20 138.02603:25 145.04662:40 153.02512:51 155.04738:28 164.8867:17 165.01752:93 165.02498:40 170.79811:17 179.0282:26 201.06143:99 205.04881:20 207.88684:21 228.12772:22 229.04776:34 230.05225:17 239.02919:21 247.06519:37 248.05402:23 248.06197:36 257.04166:64 257.42023:33 274.04449:33 274.06046:25 275.05875:17 285.04703:22 287.0542:20 303.01074:78 303.05035:4170 303.10504:17 303.82706:24 303.99701:35 304.04739:474 304.05963:545 305.03552:23 305.04968:25 305.15088:18 327.78799:17 447.07394:21 463.1275:18 465.03943:41 465.06384:52 465.10458:1213	303.05035; C15H11O7; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3				162.05423; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Flavonol base + 5O, O-Hex_2601	0	0	0	0	0	4213	0	0	0	11207	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-2969	GU_LeafStem_Pos	11207	4.05	481.0967	3.72	[M+H]+	Quercetagetin-7-O-glucoside	MS/MS confirmed, but RT is different from Kaempferol-3-O-glucoside	Annotated	2	Flavonol O-glycosides-Flavonol+5O	Flavonol O-glycosides	21	C21H20O13	O=C2C(O)=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C=4C=CC(O)=C(O)C=4	IDTDRZPBDLMCLB-UHFFFAOYNA-N	HMDB=HMDB0030624,KNApSAcK=C00005633,FooDB=FDB002522,LipidMAPS=LMPK12112906,PubChem=90658230,PlantCyc=CPD-14908,UNPD=UNPD33899	481.09668:11207 482.10003:3676 483.10339:788	81.03647:18 97.02795:23 111.00095:18 127.03794:20 153.02525:18 153.0468:18 154.02429:18 165.01324:40 165.02184:117 176.47073:17 177.05907:43 187.0359:20 199.03181:22 255.03055:18 261.04282:20 273.03592:76 291.0451:22 301.0231:43 319.04382:2349 320.04242:294 320.05554:315 321.00098:17 321.03317:18 321.05072:120 322.05225:20 362.0379:18 480.16885:17 481.09644:99	319.04382; C15H11O8; O=C1C(O)=C(OC=2C(O)=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3				162.04682; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Gossypetin 8-glucoside_2603	0	0	0	0	0	0	0	0	0	0	0	0	0	0	29409	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-1124	MT_Flower_Pos	29409	4.47	481.098	4.12	[M+H]+	Gossypetin 8-glucoside	Standard confirmed	Validated	1	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	481.09799:29409 482.10134:7159 483.1047:1305	61.02658:18 85.01624:18 85.0295:48 91.04068:22 97.03081:17 109.02765:22 111.00739:33 111.04281:22 127.042:20 145.05788:17 153.02049:34 179.02634:17 189.01921:20 195.03542:18 195.93861:25 217.04282:41 222.42841:28 226.17792:30 234.01984:20 245.04099:22 247.77289:32 255.03255:19 263.05566:20 263.06531:17 273.04126:40 274.04193:44 290.04309:23 292.05722:18 301.00854:19 301.04257:38 302.38043:19 319.00751:17 319.04382:2767 319.08398:25 320.03888:172 320.0528:278 320.10855:17 320.92175:20 321.02066:17 321.04242:21 321.05722:19 322.04169:18 336.61005:24 397.06155:20 398.05615:18 481.09976:839	319.04382; C15H11O8; O=C1C(O)=C(OC=2C(O)=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3				162.0559; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Flavonol base + 4O, 1MeO, O-Hex_2652	0	0	0	0	0	0	0	0	0	0	0	0	0	0	40522	0	405	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-1160	MT_Flower_Pos	40522	4.61	495.1129	4.58	[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	495.11288:40522 496.11623:12997 497.11959:2361	82.21741:20 85.0299:88 91.0414:18 97.03484:36 108.01897:17 109.02837:43 109.79981:20 111.0127:17 123.04176:38 127.03848:91 137.0172:17 139.04872:22 145.04509:54 145.05312:48 146.04814:17 153.02443:38 163.02798:18 165.00607:24 165.01909:17 167.02846:17 191.9875:26 202.40662:17 217.04626:44 231.06912:18 233.04375:18 234.07368:17 234.91656:25 241.04068:21 244.03957:17 245.00426:20 245.04179:16 245.05411:83 246.06721:17 272.79681:18 273.04025:53 274.05457:19 277.07803:20 287.0383:18 288.33551:17 288.48044:18 289.00818:20 289.04822:17 289.06815:23 290.03723:27 290.70294:20 301.02988:21 301.04166:48 302.02512:24 304.04822:17 308.03625:20 316.04654:24 316.06503:20 317.07034:31 318.03268:238 319.02814:42 319.05115:17 319.06613:20 319.32095:18 330.034:21 331.05927:31 332.37204:18 332.74878:24 332.99637:18 333.01968:86 333.06168:6823 333.09558:25 334.06464:1037 335.06799:139 335.12607:18 336.04944:17 336.06604:26 337.29578:17 346.10541:27 357.05777:39 392.06006:17 479.21829:19 495.10101:115 495.1153:325 495.13742:137	333.06168; C16H13O8; O=C1C(O)=C(OC=2C=C(O)C(OC)=C(O)C1=2)C3=CC=C(O)C(O)=C3				162.0536; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Syringetin-3-O-glucoside_2713	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1024	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Syringetin-3-O-glucoside	MT_Flower_Pos	1024	3.01	509.12897	4.36	[M+H]+	Syringetin-3-O-glucoside	Standard confirmed, MS/MS is very similar, but RT is slightly different from the standard.	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		85.03315:26 95.80064:19 99.04266:30 115.02552:33 141.07993:22 146.04773:20 152.92039:23 153.02423:107 153.05463:65 165.01077:23 165.02347:36 178.03023:32 181.04883:26 185.06015:17 188.05914:31 189.02246:31 192.04205:29 197.00938:20 202.01363:17 207.06427:71 207.08694:20 217.0444:30 231.0602:22 232.05661:22 258.0513:25 269.05981:21 285.03598:29 285.04813:36 286.01349:27 286.04919:56 287.0481:63 287.06665:98 288.05225:20 291.08694:39 292.08447:37 303.04294:52 303.05435:51 315.02359:31 316.06799:34 331.0517:33 331.08081:26 332.03101:22 332.05222:40 346.06372:30 346.15155:18 347.03674:118 347.07541:3657 348.06927:407 348.08249:284 349.07864:98 352.07864:17 389.07495:27 389.09503:20 470.77753:32 509.11954:66 509.13486:97	347.07541; C17H15O8; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=C(OC)C(O)=C(OC)C=3				162.0592; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Flavonol base + 4O, O-MalonylHex_2842	0	0	0	0	0	71923	419	0	0	70327	830	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-2821	GG_LeafStem_Pos	71923	4.86	551.1039	4.22	[M+H]+	Quercetin 3-(6''-malonyl-glucoside)	MS/MS confirmed	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	551.10394:71923 552.10729:39574 553.11065:9579	54.98173:20 73.0298:42 80.01363:17 81.03143:49 82.03787:21 84.01691:20 85.02875:242 86.0349:42 87.00568:46 87.01101:86 91.03672:17 97.03042:43 99.04269:59 99.04845:28 100.04942:18 105.01347:21 107.01537:30 109.02755:397 114.19275:19 117.01752:17 122.7514:21 123.05009:21 127.03894:774 128.04114:20 129.01103:23 129.02095:58 129.0457:26 137.01593:44 145.0497:406 145.14209:19 146.0432:17 146.05324:27 146.15765:21 147.02907:18 148.03154:18 150.03413:24 150.11606:25 153.01405:82 159.00148:18 159.02818:552 160.0359:17 165.89745:20 175.14209:23 175.25378:23 177.02536:20 183.02826:21 190.26326:21 197.9231:17 201.05605:27 213.04578:47 229.05119:104 231.01913:21 231.0327:25 231.04865:257 232.04002:45 247.05104:25 247.06277:70 249.06422:17 256.95032:41 257.03735:47 257.04544:36 257.3942:18 258.05933:21 279.71622:18 285.04135:59 285.88864:25 288.69901:18 297.30634:18 298.02136:18 298.86908:17 299.04669:18 300.42664:18 301.15506:17 301.62753:22 302.03302:25 302.04721:19 302.85684:22 302.98193:43 302.99704:42 303.01682:59 303.04993:14904 303.67093:20 304.00803:24 304.05313:2751 305.05469:499 305.14532:17 306.04428:18 306.28693:17 306.81082:18 307.09631:17 308.64062:31 323.82092:19 328.04135:24 341.37396:17 345.05264:30 345.06989:20 361.7247:45 369.07114:30 383.05969:18 384.86676:17 399.19644:20 404.04803:23 411.07321:33 411.0936:24 429.09952:17 533.09259:19 547.06201:18 549.07733:29 549.10291:18 551.05719:65 551.10504:4457	303.04993; C15H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3				248.05321; C9H12O8; OC1C(COC(=O)CC(O)=O)OC=C(O)C1O			
Flavonol base + 3O, O-Hex+C6H9O4_2970	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11726	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-1278	MT_Flower_Pos	11726	4.07	593.1516	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	593.15155:11726 594.1549:3590 595.15826:501	85.03394:25 103.03776:65 109.02925:30 127.03902:166 145.04318:17 145.04939:36 241.89301:17 258.90698:34 287.00266:19 287.05707:1574 287.48029:18 288.05688:295 289.04556:18 289.06378:34 329.07751:18 518.70844:20 593.07727:18 593.15533:311 593.19312:31	287.05707; C15H11O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3				306.095082; C12H18O9; CC(O)(CC(O)=O)CC(=O)OCC1OC=C(O)C(O)C1O			
Kaempferol-3-O-rhamnoside-7-O-rhamnoside_2934	0	0	0	10938	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10985	750	0	0	Kaempferol-3-O-rhamnoside-7-O-rhamnoside	ZM_Leaf_Pos	10985	4.04	579.17083	3.94	[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		71.04768:45 85.02686:158 111.04725:29 121.03191:28 129.05498:122 147.06604:50 155.31921:26 281.67459:17 287.00519:58 287.0159:72 287.05493:2771 288.05167:150 288.06543:304 289.02365:26 289.06415:62 397.0415:28 397.0954:34 421.08945:25 433.05151:37 433.11429:1789 434.05893:64 434.11066:172 434.1264:173 434.13904:55 435.08823:27 435.11182:47 435.13165:20 437.58832:24 439.56769:20 457.07443:28 578.57733:17 579.12433:20 579.17566:525	287.05493: C15H11O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				146.06146; C6H10O4; OC1COC(C)C(O)C1(O)	146.0594; C6H10O4; OC1COC(C)C(O)C1(O)		
Kaempferol-3-O-glucoside-7-O-rhamnoside_2985	0	0	0	18367	0	0	1265	0	0	0	963	0	0	0	0	0	0	0	0	0	0	0	27844	0	878	0	0	0	789	0	0	Kaempferol-3-O-glucoside-7-O-rhamnoside	OS_LeafStem_Pos	27844	4.44	595.16575	3.7	[M+H]+	Kaempferol-3-O-glucoside-7-O-rhamnoside	Standard confirmed	Validated	1	Flavonol O-glycosides-Flavonol+3O	Flavonol O-glycosides	27	C27H30O15	O=C3C(OC1OC(CO)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	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		71.05125:40 85.02411:77 97.02911:18 127.0343:21 127.04119:22 148.14018:20 157.49857:39 213.05237:25 217.85356:20 241.03377:43 286.99078:34 287.01303:96 287.05563:6496 287.35257:18 288.03351:68 288.06076:1141 289.05133:27 289.06476:126 290.06454:66 292.56781:18 292.83505:17 292.98181:19 300.07507:47 303.05432:20 350.8175:18 351.20377:30 359.07043:24 395.03281:23 431.10052:20 433.06427:20 433.11429:2288 433.37033:24 433.504:20 434.11533:466 434.14142:31 434.28479:30 435.10507:38 435.1199:23 436.11316:19 436.1279:67 449.11108:23 471.73276:26 594.69525:17 595.08942:22 595.12994:143 595.16522:1060	287.05563; C15H11O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				162.05093; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.05866; C6H10O4; OC1COC(C)C(O)C1(O)		
Flavonol base + 3O + O-Hex-dHex_2987	0	0	0	0	0	0	0	8201	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_Pos-1713	GM_LeafStem_Pos	8201	3.91	595.1677	4	[M+H]+	Kaempferol-3-O-rutinoside	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	595.16772:8201 596.17107:3371 597.17443:1038	85.02975:40 85.03503:34 145.04668:20 221.49821:23 237.07301:17 247.12404:20 255.08131:27 260.1489:29 287.05487:1861 288.05026:85 288.06717:197 288.32849:20 289.05255:23 289.06763:58 426.12494:32 433.10785:19 449.11127:250 450.11276:84 451.10165:18 595.10083:22 595.15656:48 595.17963:155	287.05487; C15H11O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=CC=C3(O)				162.04871; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.04871; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Kaempferol-3-O-glucoside-3''-rhamnoside_2983	0	0	0	0	0	6044	0	0	0	10517	0	2036	1603	1762	0	0	0	0	0	3765	0	0	0	0	3526	0	0	1631	0	0	0	Kaempferol-3-O-glucoside-3''-rhamnoside	GU_LeafStem_Pos	10517	4.02	595.16575	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		71.05476:38 85.03128:63 111.90341:20 127.03704:25 129.05135:149 145.05232:35 147.06171:55 164.46526:21 165.07898:25 255.07561:18 258.03845:18 273.10068:18 280.25897:24 286.88412:18 286.97626:24 287.01752:61 287.0549:3733 287.06833:849 288.04385:135 288.06052:332 289.04993:57 289.07092:63 329.06046:20 425.65646:40 433.10419:62 449.09048:239 449.1275:128 450.09387:37 450.11691:80 450.14276:35 517.04932:25 595.0993:57 595.14648:144 595.1684:326	287.0520; C15H11O6; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				146.0409; C6H10O4; OC1COC(C)C(O)C1(O)	162.0592; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavonol base + 4O, O-dHex-Hex_3584000	0	0	0	13748	0	0	0	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_Pos-825	AT_LeafStem_Pos	13748	4.14	611.1625	3.43	[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			303.05179; C15H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3				162.06168; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.05676; C6H10O4; OC1COC(C)C(O)C1(O)		
Kaempferol 3-O-sophoroside_3030	0	0	0	0	0	0	0	50223	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-sophoroside	GM_LeafStem_Pos	50223	4.7	611.16066	3.8	[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		106.72607:21 127.03712:35 127.04468:33 145.04921:31 163.06378:22 231.06908:18 286.87183:17 287.01004:52 287.05576:2146 288.03723:17 288.05658:178 288.07437:49 289.05322:24 290.06451:38 329.05017:25 329.0687:22 367.0798:20 395.06006:24 413.08783:18 449.06:23 449.10049:97 449.13065:39 450.0946:39 611.11121:19 611.15332:180	287.05576; C15H11O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3				162.05283; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.05283; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Quercetin-3-O-rutinoside_3035	0	1257	0	0	0	10343	0	0	0	19118	0	20588	59129	4714	0	0	0	0	0	6705	0	0	0	0	24816	0	0	1543	0	0	0	Quercetin-3-O-rutinoside	LE_LeafStem_Pos	59129	4.77	611.16066	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		57.03718:28 57.14699:21 57.51094:35 71.05189:33 85.02436:109 85.03169:24 97.02445:28 129.04881:39 129.05679:18 147.06386:63 148.06905:28 163.05814:25 200.17714:21 233.81766:18 243.08061:29 266.33762:33 273.03613:35 273.0871:20 292.57874:23 301.2623:25 301.6532:24 302.65948:17 303.04816:5183 303.07181:373 304.03033:167 304.05341:1075 304.08661:52 305.04767:85 305.07455:33 305.51669:18 310.12375:25 345.0386:21 345.0488:28 345.06702:20 368.95782:18 369.05313:24 370.89111:64 380.96631:29 449.07834:28 465.05319:24 465.10471:586 465.15021:20 466.08841:20 466.11343:216 467.11172:17 467.1293:21 611.09778:18 611.16211:518 611.19678:56 611.35559:17	303.04816; C15H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3				146.0574; C6H10O4; OC1COC(C)C(O)C1(O)	162.05655; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavonol base + 3O, O-Hex-Hex_3032	0	3102	0	0	0	0	0	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_Pos-1897	AC_Leaf_Pos	3102	3.49	611.1619	4.25	[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	611.16187:3102 612.16522:1451 613.16858:438	85.02507:29 85.033:16 163.05826:17 287.06113:589 287.20413:17 288.04773:34 288.0611:54 289.06772:82 311.03818:22 325.10696:27 329.06229:38 431.1763:19 449.09961:17 525.05701:20 610.18219:17 611.16779:20 611.18909:20	287.06113; C15H11O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3				324.10666; C12H20O10			
Quercetin-3,4'-O-di-beta-glucoside_3080	460	1183	395	0	0	633	0	0	0	2016	0	355	592	448	0	0	0	0	0	0	0	0	0	0	4464	0	0	0	0	0	0	Quercetin-3,4'-O-di-beta-glucoside	ST_LeafStem_Pos	4464	3.65	627.15558	3.54	[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		85.0263:64 127.04202:26 127.04781:25 145.03764:22 145.05161:28 163.05537:29 216.1308:27 247.06325:17 253.06853:25 258.04254:20 302.61819:19 303.01022:120 303.0513:2654 304.02435:42 304.04865:285 304.06079:284 305.04285:21 305.0538:81 305.06781:48 305.45844:19 305.77072:18 306.07031:24 307.00912:17 310.83533:17 393.3132:49 401.07355:22 412.06458:24 429.04288:33 464.98477:21 465.03329:29 465.0603:65 465.09912:1703 465.20035:27 466.10907:611 467.08652:54 467.11465:77 468.09613:19 537.17883:17 622.3269:30 627.11255:46 627.13843:248 627.16614:198	303.0513; C15H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3				162.04782; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.04782; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavonol base + 5O, O-Hex, O-Hex_3113	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4800	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-1338	MT_Flower_Pos	4800	3.68	643.1511	3.34	[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	643.15106:4800 644.15441:1486 645.15777:252	97.03185:20 145.04807:21 156.10016:17 209.0433:18 216.97495:20 278.80072:17 319.0448:542 320.04495:46 321.04568:48 336.69098:17 472.2951:17 479.1087:25 481.08463:128 481.09891:206 482.09836:19 608.43073:17 643.13727:59 643.15814:23	319.0448; C15H11O8; 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-Hex-dHex_3074	0	0	0	2708	0	0	0	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_Pos-841	AT_LeafStem_Pos	2708	3.43	625.1781	3.72	[M+H]+	Calendoflavoside	3th hit was used by considering unique masses.	Annotated	3	Flavonol O-glycosides-Flavonol+3O+1MeO	Flavonol O-glycosides	28	C28H32O16	O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(OC)C=5	QHLKSZBFIJJREC-UHFFFAOYNA-N	HMDB=HMDB0037745,KNApSAcK=C00005537;C00005547,FooDB=FDB007685;FDB016878,NANPDB=NANPDB_407;NANPDB_735;NANPDB_5204,LipidMAPS=LMPK12110585;LMPK12112320,UNPD=UNPD125853;UNPD12589;UNPD60883	625.1781:2708 626.18145:1625 627.18481:380	139.04239:20 317.01495:17 317.06732:576 318.05789:56 318.07559:41 318.08566:51 319.07339:21 386.07727:20 387.09738:17 427.4516:26 463.0795:17 463.12375:222 464.12839:57 465.12952:17 465.15619:17 479.10864:17 625.18121:121	317.06732; C16H13O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3				162.05225; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.0557; C6H10O4; OC1COC(C)C(O)C1(O)		
Isorhamnetin-3-O-galactoside-6''-rhamnoside_3072	0	0	0	0	0	1451	0	0	0	2087	0	0	960	0	0	0	0	0	0	0	0	0	0	0	2898	0	0	0	0	0	0	isorhamnetin-3-O-galactoside-6''-rhamnoside	ST_LeafStem_Pos	2898	3.46	625.17631	4.17	[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		86.03613:24 129.05243:46 147.07004:31 165.00276:19 200.06804:20 224.51111:20 305.2829:44 317.00497:23 317.03439:71 317.06479:2911 317.31311:20 318.06348:187 318.07523:283 319.06985:112 319.08118:47 329.07922:22 331.05875:20 341.06461:45 419.69281:18 464.13589:29 478.99072:33 479.08194:17 479.11044:198 479.13083:62 479.14859:26 480.12808:107 480.14859:25 487.13486:20 625.16583:42 625.19263:273	317.06479; C16H13O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3				146.0409; C6H10O4; OC1COC(C)C(O)C1(O)	162.0592; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavonol base + 4O, 1MeO, O-Hex-Hex_3142	0	0	0	0	0	0	0	0	0	0	0	0	0	0	31404	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-1362	MT_Flower_Pos	31404	4.5	657.1666	3.63	[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	657.16663:31404 658.16998:11801 659.17334:2469	85.03123:51 87.03999:17 97.02674:19 109.02835:20 118.88562:43 127.03925:33 127.04629:22 145.05087:87 147.0556:18 163.06844:21 164.07336:18 168.98775:21 192.01292:17 197.03011:20 262.3988:17 273.03214:17 277.06757:36 286.77618:21 318.04013:36 318.64197:17 325.13275:19 330.96686:19 331.12204:18 333.02866:58 333.06122:6519 334.0647:990 335.0593:123 335.07758:82 346.15158:25 375.06073:17 375.07443:24 387.07263:22 399.06284:26 477.11713:42 495.06152:19 495.11646:1164 496.11826:251 497.08603:18 572.27448:18 622.69043:27 657.04944:19 657.16138:634	333.0602; C16H13O8; O=C1C(O)=C(OC=2C=C(O)C(OC)=C(O)C1=2)C3=CC=C(O)C(O)=C3				162.0506; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.0506; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavonol base + 3O, O-Hex, O-coumaroyl_2980	0	0	0	0	0	3154	0	0	0	1505	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-2966	GG_LeafStem_Pos	3154	3.5	595.1447	2.35	[M+H]+	7-O-(4-Hydroxycinnamoyl) astragalin	Structure was suggested by considering unique masses	Annotated	3	Flavonol O-glycosides-Flavonol+3O+1MeO	Flavonol O-glycosides	30	C30H26O13	O=C(OC2=CC(O)=C3C(=O)C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3(=C2))C4=CC=C(O)C=C4)C=CC5=CC=C(O)C=C5	CAHLQXBTMALBQE-XCVCLJGONA-N	HMDB=HMDB0040473,FooDB=FDB020229,UNPD=UNPD62704;UNPD99703;UNPD218086	595.14465:3154 596.148:1105 597.15136:270	127.034:19 147.03679:19 179.0365:21 213.0477:19 241.06107:20 257.04413:46 257.05594:25 263.0524:18 265.06335:20 273.08163:20 287.05542:21 288.03122:19 292.08685:18 299.06052:19 426.08124:20 433.08978:17 442.76758:17 576.10382:17 595.10437:25 595.1405:173	147.04831; C9H7O2; O=CC=CC1=CC=C(O)C=C1	287.0553; C15H11O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3						
Flavonol base + 3O, O-Hex, O-MalonylHex_3188	0	0	0	0	0	5532	0	0	0	14811	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-3483	GU_LeafStem_Pos	14811	4.17	697.1616	3.36	[M+H]+	Kaempferol 3-(6''-malonylglucoside)-7-glucoside	Top hit was used by considering unique masses.	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	697.16156:14811 698.16491:7662 699.16827:2751	74.28577:21 85.03063:67 109.02361:55 109.03059:20 127.04586:25 129.04298:17 129.96109:18 145.05266:21 147.02536:18 193.04404:21 231.04546:22 231.05453:23 275.0531:29 275.16071:22 287.0538:1661 287.07593:26 288.01459:25 288.05795:251 288.07086:163 289.05264:18 290.06406:23 303.05319:17 309.04581:17 329.05988:37 395.05594:21 397.08151:21 407.06714:19 407.08603:25 425.07941:18 427.11215:17 427.6582:23 431.09485:24 444.78653:19 449.05679:38 449.0795:24 449.10724:615 450.07819:20 450.10757:101 450.12457:69 450.53857:24 451.09662:17 451.11386:17 473.11975:19 474.01498:40 479.09259:27 485.13458:20 517.05469:17 525.10059:24 532.13867:20 535.10767:24 535.12195:38 536.10645:28 536.12561:48 537.13019:25 597.11743:18 617.17639:18 631.1311:19 662.30463:44 679.13538:17 679.15308:60 681.14099:23 681.17499:22 682.16229:17 696.53906:21 697.15771:1259 697.18933:253	287.0538; C15H11O6				162.04682; C6H10O5; OCC1OCC(O)C(O)C1(O)	248.05_C9H12O8 (MalonylHex)		
Flavonol base + 4O, O-Hex O-MalonylHex_3205	0	0	0	0	0	7646	0	0	0	10210	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-3517	GU_LeafStem_Pos	10210	4.01	713.1575	3.11	[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	713.15753:10210 714.16088:5451 715.16424:1586	98.97891:17 127.03558:37 128.04366:28 145.0537:44 189.02744:18 231.04909:25 231.06114:26 302.03537:23 303.05423:1326 304.05133:159 304.62283:24 306.40939:20 327.03479:18 351.05273:26 369.05093:20 412.07803:25 455.79953:18 463.08401:21 463.87122:18 464.09695:19 464.7287:18 465.09219:67 465.10416:187 465.12457:57 466.09647:88 466.11551:18 467.08725:18 467.12927:39 471.07593:18 523.29028:26 533.07648:30 533.10052:21 551.10376:108 552.10181:37 557.10626:46 577.15277:20 697.15393:21 711.18103:17 713.10773:54 713.1413:224 713.16266:698	303.0542; C15H11O7; OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1				248.053217; C9H12O8; OC1C(COC(=O)CC(O)=O)OC=C(O)C1O	162.0499; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavonol base + 4O, O-Hex-dHex-Pen_3257	0	0	0	0	0	0	0	0	0	0	0	4800	4427	2384	0	0	0	0	0	0	0	0	0	0	762	0	0	0	0	0	0	LE_FruitGreen_Pos-2003	LE_FruitGreen_Pos	4800	3.68	743.202	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	743.20203:4800 744.20538:1013 745.20874:571	127.06716:18 139.04622:16 145.048:22 161.05016:16 178.73364:17 255.08241:16 261.1019:19 273.03662:40 279.11411:79 302.7941:20 303.01114:38 303.05179:951 303.1225:17 304.05261:186 304.07825:32 305.06415:28 309.1268:16 327.91882:16 465.08563:17 465.11133:38 466.10565:54 598.13635:17 611.12158:26 611.16052:145 612.17609:16 614.17255:17 743.17633:42 743.19995:78 743.2251:75	303.05179; C15H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3				132.03943; C5H8O4; OC1COCC(O)C1(O)	146.05487; C6H10O4; OC1COC(C)C(O)C1(O)	162.05386; C6H10O5; OCC1OCC(O)C(O)C1(O)	
Flavonol base + 3O, O-Hex, O-Hex+C6H9O4_3274	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1081	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-1428	MT_Flower_Pos	1081	3.03	755.2086	3.34	[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	755.20862:1081 756.21197:324 757.21533:149	287.05728:72 288.06143:69 329.05655:25 396.09897:18 449.10986:64 450.129:27 754.31299:17 755.19843:20 755.21954:59	287.05707; C15H11O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3							
Robinin_3254	0	0	0	4517	0	0	0	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_Pos-863	AT_LeafStem_Pos	4517	3.65	741.2261	3.25	[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	741.22607:4517 742.22942:3153 743.23278:1244	85.02852:78 103.04044:18 147.06668:27 256.17645:18 287.05505:895 287.18799:20 288.04404:49 288.06042:236 288.67929:21 289.05884:66 361.57993:27 433.07828:17 433.11243:436 433.13269:116 434.12207:116 435.11194:20 435.12756:33 435.14081:33 436.12628:20 449.1088:20 499.11646:17 579.19196:19 595.17133:165 596.15149:40 596.19244:25 597.17236:17 609.86481:18 741.19482:57 741.22699:127 741.25134:119	287.05505; C15H11O6; O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3				146.0557; C6H10O4; OC1COC(C)C(O)C1(O)	162.0589; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.0776; C6H10O4; OC1COC(C)C(O)C1(O)	
Flavonol base + 4O, O-dHex, O-Hex-dHex_3281	0	0	0	2252	0	520	0	0	0	1057	0	0	411	382	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	AT_LeafStem_Pos-866	AT_LeafStem_Pos	2252	3.35	757.2191	3.09	[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	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	757.21906:2252 758.22241:1967 759.22577:584	129.05551:21 147.06828:57 303.02628:43 303.05008:563 304.05469:160 305.0304:20 306.0705:18 346.93329:20 448.09891:17 449.10471:130 449.12204:85 449.75525:17 450.08926:17 450.1131:149 451.103:18 451.11673:20 452.11493:17 585.39319:18 611.14404:37 611.16718:85 611.18732:25 612.16571:96 613.17017:35 614.1604:18 757.19135:17 757.21735:38	303.05008; C15H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3				146.05463; C6H10O4; OC1COC(C)C(O)C1(O)	162.05261; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.05017; C6H10O4; OC1COC(C)C(O)C1(O)	
Flavonol base + 3O, O-dHex, O-Hex-Hex_3282	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6906	0	0	362	0	0	0	ST_LeafStem_Pos-2509	ST_LeafStem_Pos	6906	3.84	757.2191	3.62	[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	757.21912:6906 758.22247:4912 759.22583:1166	71.04247:18 85.02488:60 129.05701:27 145.02434:18 145.0472:30 147.06535:17 159.07198:30 172.06807:23 177.83183:27 197.42981:17 225.0751:18 232.08867:17 244.07042:23 287.02698:46 287.05603:2032 288.05576:222 288.06686:119 289.05521:37 289.06769:20 309.12177:17 396.07486:19 411.26068:20 433.11218:20 434.09552:18 434.11142:19 449.10959:171 449.14029:17 450.1066:46 451.11591:21 452.90961:30 457.11566:21 475.10718:25 559.75537:20 595.12415:22 595.16687:126 596.17645:56 611.17297:42 757.19348:68 757.22058:138 757.24249:68	287.05603; C15H11O6; OC1=CC=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1				162.05261; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.05463; C6H10O4; OC1COC(C)C(O)C1(O)		
Flavonol base + 4O, O-Hex-Hex, O-dHex_3310	0	0	0	0	0	424	0	0	0	1680	0	0	2321	778	0	0	0	0	0	0	0	0	0	0	1071	0	0	0	0	0	0	LE_LeafStem_Pos-2151	LE_LeafStem_Pos	2321	3.37	773.2156	2.95	[M+H]+	Quercetin 3-sophoroside-7-rhamnoside	5th hit was used by considering unique masses.	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	773.21564:2321 774.21899:1411 775.22235:533	133.05331:18 190.07167:18 285.11392:18 302.09525:18 303.04654:296 303.0701:45 304.01657:16 304.05081:90 304.06833:41 305.05524:20 351.96689:19 449.1113:36 449.12915:17 459.13141:21 465.1011:248 465.13272:22 466.08926:28 466.11597:103 611.16669:20 627.15344:45 627.18127:16 771.38611:16 773.15002:29 773.20013:17 773.23389:38 773.26288:16	303.05; C15H11O7 (aglycone+4O)				146.06; C6H10O4 (dHex)	162.05; C6H10O5 (Hex)	162.05; C6H10O5 (Hex)	
Flavonol base + 4O, O-Hex-dHex, O-Hex_3309	0	0	0	0	0	0	0	1621	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	57433	320	0	0	0	0	0	ST_LeafStem_Pos-2537	ST_LeafStem_Pos	57433	4.76	773.2141	3.39	[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	773.21405:57433 774.2174:47546 775.22076:14883	55.03821:17 60.57982:20 62.17111:24 71.04951:18 71.05416:20 83.04614:32 85.02976:140 85.03396:37 85.93598:25 86.02824:18 97.02782:18 104.04267:21 111.04128:18 111.0488:18 115.64803:22 127.03799:98 129.05331:525 130.0576:50 145.03609:20 145.04834:85 146.95857:38 147.06544:431 148.06213:21 153.55696:21 163.06075:76 163.0704:66 168.08607:17 174.46419:21 188.18755:22 190.08878:35 194.40161:18 195.07637:19 203.04854:25 207.0854:27 211.0587:20 212.17505:25 217.06131:26 217.66187:19 225.07822:24 226.08324:31 231.08759:29 235.63109:23 243.08958:17 255.08688:187 257.09:23 270.92322:21 273.09122:43 273.10648:72 274.09964:17 288.19659:18 298.18863:23 302.96527:31 302.98178:56 303.00616:90 303.017:80 303.04956:15734 303.09619:62 303.81552:18 303.99121:27 304.00174:23 304.05377:3448 304.26508:18 304.6658:17 304.94464:24 305.05621:418 305.45932:22 306.05731:93 309.12152:264 310.11612:65 310.12833:24 312.13138:20 313.13062:18 315.0325:26 318.39688:23 319.15546:28 325.09177:22 325.11945:20 327.04971:20 341.41107:20 343.28497:20 345.05786:89 346.06253:19 355.08594:18 358.00201:20 369.07053:19 371.76855:17 372.17203:21 377.43591:17 398.98682:21 413.08997:18 431.48077:20 434.72751:31 435.15234:20 447.08728:39 448.08273:17 449.10907:165 449.13675:44 450.09241:97 450.11389:49 450.13367:19 455.06375:20 465.04074:18 465.0545:21 465.10544:1235 466.06671:17 466.10736:261 466.13196:90 467.10574:27 467.11945:23 468.08087:24 468.11862:17 471.1427:20 471.16595:79 473.16913:18 474.18042:23 489.09131:22 492.19519:17 496.2027:17 501.73666:27 507.11652:18 546.82031:20 569.41882:20 579.70441:41 588.42267:17 593.16022:20 604.27789:20 611.1579:625 611.18292:88 612.12769:34 612.16931:335 613.16296:79 613.18634:34 627.11615:20 627.16113:388 627.19873:18 628.15173:96 628.1701:31 629.1413:17 629.16705:38 644.75653:51 680.96509:31 773.13739:92 773.2146:3564	303.04956; C15H11O7; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3				162.05261; C6H10O5; OCC1OCC(O)C(O)C1(O)	146.05463; C6H10O4; OC1COC(C)C(O)C1(O)		
Flavonol base + 4O, 1MeO, O-Hex-Hex, O-Hex_3361	0	0	0	0	0	0	0	0	0	0	0	0	0	0	25703	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-1490	MT_Flower_Pos	25703	4.41	819.2213	2.8	[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	819.22125:25703 820.2246:12694 821.22796:3262	83.69002:19 97.03326:26 145.04593:103 146.05798:19 163.05357:17 197.18994:20 206.85191:28 240.14545:17 254.86441:20 255.01631:17 257.65723:17 271.08139:20 289.09351:19 332.4274:24 332.87173:17 332.92825:20 332.9949:22 333.05969:4794 333.11063:24 334.04156:19 334.06604:515 335.0455:44 335.06329:67 335.07629:47 340.89624:32 347.07367:22 347.13846:20 375.06433:17 411.06131:21 429.06012:18 456.48773:33 461.91556:17 470.48068:20 480.60306:17 481.54578:17 494.8067:21 495.09625:820 495.11835:1580 495.15503:20 496.08942:107 496.12933:414 497.08514:19 497.12619:80 498.14771:23 526.68518:17 540.97369:18 657.11761:88 657.16803:1343 658.12482:34 658.15204:182 658.17462:298 659.14838:42 659.19397:100 661.15851:20 725.43005:18 742.98059:18 819.07117:20 819.22552:1238 819.29315:17	333.05969; C16H13O8; COC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O				162.05866; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.04968; C6H10O5; OCC1OCC(O)C(O)C1(O)	162.05261; C6H10O5; OCC1OCC(O)C(O)C1(O)	
Flavonol base + 4O, O-Hex-dHex-Hex-Coumaroyl_3441	0	0	0	0	0	0	0	0	0	0	0	0	1591	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-2235	LE_LeafStem_Pos	1591	3.2	919.2459	4.48	[M+H]+	Quercetin 3-(6'''-p-coumarylglucosyl)(1->2)-rhamnoside 7-glucoside	The structure was suggested by considering unique masses and taxonomy.	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	919.24591:1591 920.24926:429 921.25262:124	99.03613:16 167.03186:77 177.05229:115 177.06473:20 179.06207:17 274.05463:21 291.0741:17 291.08807:34 292.08401:17 303.02194:24 303.05542:226 304.04678:23 306.07175:21 309.09924:57 311.099:48 316.05093:50 323.11377:20 345.05719:16 381.07599:20 400.33908:17 455.15485:52 465.09875:62 466.10608:21 489.11288:23 611.14417:16 917.36096:19 919.1944:37 919.22076:34 919.26465:68	303.0554; C15H11O7; aglycone	177.0523; C10H9O3; coumaroyl						
Flavonol base + 3O, O-Hex-Hex, O-Hex-Hex-Feruloyl_3559	0	1137	0	0	0	0	0	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_Pos-2014	AC_Leaf_Pos	1137	3.06	1111.3085	4.01	[M+H]+	Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside	Top hit was used	Annotated	3	Flavonol O-glycosides-Flavonol+3O	Flavonol O-glycosides	49	C49H58O29	O=C(OC1C(OC(CO)C(O)C1(O))OC7C(OC=5C(=O)C6=C(O)C=C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2(O))C(O)C3(O))C=C6(OC=5(C4=CC=C(O)C=C4)))OC(CO)C(O)C7(O))C=CC=8C=CC(O)=C(OC)C=8	KFEVJAZSURUKLX-YCRREMRBNA-N	HMDB=HMDB0032788,FooDB=FDB010759,UNPD=UNPD193852	1111.30847:1137 1113.31518:142	177.05911:43 178.06207:25 195.05704:26 287.06207:17 288.06161:16 325.10107:31 325.12265:24 339.0979:47 339.11227:50 339.12204:55 340.09491:17 502.1655:18 503.14508:18 663.20514:17 664.2052:18 787.21674:19 787.24133:52 826.25519:16 932.25073:16 1111.26465:18 1111.30945:57 1111.35938:20	287.05603; C15H11O6; OC1=CC=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1	177.05644; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1						
Flavone base + 3O, 1MeO, C-Hex_2527	0	0	0	2065	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	23856	0	0	0	0	0	0	0	0	AT_LeafStem_Pos-747	OS_LeafStem_Pos	23856	4.38	463.1245	3.72	[M+H]+	Isorhamnetin 7-rhamnoside	annotated by positive	Annotated	3	Flavonol C,O-glycosides-Flavonol+3O+1MeO	Flavonol C,O-glycosides	22	C22H22O11	O=C2C(O)=C(OC=3C=C(OC1OC(C)C(O)C(O)C1(O))C=C(O)C2=3)C4=CC=C(O)C(OC)=C4	XLQFMBLUUSGXQY-UHFFFAOYNA-N	KNApSAcK=C00005531,FooDB=FDB000608,LipidMAPS=LMPK12112366,UNPD=UNPD163855;UNPD97208	463.12448:2065 464.12783:962 465.13119:271	172.01256:21 274.04376:17 275.04755:17 289.03394:27 302.03903:22 317.04028:40 317.06842:310 318.06885:70 463.12027:71	317.0684; C16H13O7							
Apigenin_1217	0	0	0	0	0	29331	0	9327	48633	772	0	0	0	0	1792	2167	812	0	972	0	0	620	0	0	0	0	0	0	0	0	0	Apigenin	GM_Root_Pos	48633	4.69	271.0601	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		55.98439:17 63.00936:28 65.03709:71 65.04165:74 65.11203:18 67.01913:66 67.02293:25 68.01678:27 68.99768:113 69.00314:28 69.03294:36 79.97572:40 83.01431:34 89.03709:24 91.0527:210 91.05785:100 91.98753:27 92.05882:24 93.00368:19 93.03282:41 98.02656:35 109.0277:49 111.00433:54 111.00987:40 115.04865:23 115.05726:26 117.02933:32 117.03675:24 119.02517:33 119.04146:134 119.04974:455 120.0471:28 120.05597:40 121.01496:20 121.02737:104 121.30647:20 121.3525:20 122.02545:19 123.06039:17 123.53525:17 125.02223:56 127.05073:23 128.06746:23 129.07025:39 131.04886:35 132.53601:17 139.05225:17 141.05862:24 141.06937:20 142.0701:32 142.37801:29 145.0276:435 146.03299:54 151.05354:31 152.97478:40 152.99702:65 153.01733:2122 153.99609:18 154.01894:221 154.02992:30 155.02052:48 155.03304:25 155.04797:65 156.25096:17 157.88376:18 159.25027:20 163.0356:56 165.01682:25 166.63869:24 167.37407:27 169.05406:41 169.06255:62 171.44337:24 171.9736:21 173.06029:33 175.12019:21 177.55103:53 177.91977:40 179.0518:32 183.02626:22 185.05939:19 187.03995:26 187.04932:25 187.31233:32 187.66504:27 188.05052:29 188.07729:18 193.36905:29 197.05029:19 197.05867:18 201.06277:20 202.07414:22 203.0784:31 203.08678:18 203.38228:28 204.21239:28 211.04556:31 212.8248:20 213.0575:34 222.75281:17 223.09351:73 224.99944:58 225.0509:81 226.05241:24 228.052:36 228.07964:19 228.30164:45 229.04141:35 229.05257:148 229.87476:18 230.05234:50 242.06499:18 243.05524:29 243.07291:68 244.08032:21 246.30336:26 250.88425:30 254.18147:18 263.6423:32 265.9155:30 266.42194:18 266.95105:17 270.04977:18 270.84933:23 270.97772:35 270.99957:54 271.02823:285 271.05966:24729 271.1087:265	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			118.0418; C8H6O; OC1=CC=C(C=C)C=C1			
7,4'-Dihydroxyflavone_1091	0	0	0	0	0	1279	0	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_Pos	1279	3.11	255.06519	7.37	[M+H]+	7,4'-Dihydroxyflavone	Standard confirmed, but the hydroxy positions are different from the standard.	Validated	3	Flavone O-glycosides-Flavone+2O	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		67.01731:386 68.38005:20 68.99295:68 68.99921:85 69.0312:33 70.0049:17 77.03525:62 77.0396:131 78.04565:34 81.03384:44 83.01128:78 88.54473:28 89.87787:18 91.01873:59 93.02693:34 97.02563:152 97.03145:93 98.23953:21 103.04205:38 103.05415:1125 104.05539:164 104.06342:46 104.33179:17 105.01425:25 105.02154:64 105.0358:420 106.79347:33 107.01387:20 109.02583:91 110.03509:29 111.00504:56 111.01363:83 112.01356:39 112.54384:44 113.99133:18 114.33181:21 115.05482:24 118.04147:36 124.01101:20 125.01607:38 125.03247:28 128.05826:37 128.06378:30 129.02296:90 129.03305:544 129.04364:84 130.03625:102 130.29514:29 131.08444:30 132.0864:23 133.02386:17 136.011:25 137.01913:25 139.0372:57 139.05011:55 139.05658:102 141.07292:26 143.27235:20 143.34119:19 147.04434:862 148.04257:62 148.05197:58 150.98761:41 151.05173:32 151.06126:25 151.98056:25 152.03384:20 152.05833:398 152.06497:183 152.42598:25 152.60381:18 152.98651:37 152.99435:23 153.01871:4009 153.05487:31 153.06723:296 153.07312:78 154.00891:16 154.02121:325 154.0442:21 154.06598:23 154.48703:20 155.02275:74 155.03812:42 157.06027:51 158.06787:88 158.0766:27 162.7733:17 163.05547:18 163.06227:38 164.013:19 164.44597:25 165.0623:27 167.05133:48 167.5562:23 169.05849:75 169.06996:39 171.03793:37 171.04402:106 171.05641:33 171.80486:30 172.04019:24 174.52095:37 176.70308:18 181.03935:28 181.05489:126 181.06302:93 183.03539:53 183.08041:51 185.05983:23 185.07379:50 186.05972:38 186.07414:25 187.05547:21 187.06396:24 187.07721:168 187.14497:22 188.07451:38 188.08255:23 189.073:21 193.85225:37 195.03421:27 197.12302:24 199.08173:44 200.94438:22 207.0614:29 207.08081:25 208.09322:39 208.93524:19 208.99733:43 209.05684:528 209.06897:140 210.06058:22 210.07417:24 213.05475:446 214.00273:53 214.05525:24 214.07758:21 220.50212:34 224.4924:29 226.05904:20 227.0519:49 228.1089:24 234.3175:18 237.04417:50 237.05846:95 237.10115:26 238.77928:24 240.32487:24 246.43526:34 250.11488:17 250.22169:17 250.23787:17 251.33748:18 251.96611:17 252.66855:17 253.05475:34 253.06549:31 253.75615:19 254.03952:29 254.05942:42 254.7607:20 254.86542:21 254.90115:34 254.91771:25 254.99927:24 255.01387:76 255.02612:114 255.065:52483 255.1102:1962 255.1497:35 255.19289:16 255.20483:53 255.22052:26 255.25291:388	137.0612; C8H9O2; OC(=C)C1=CC=C(O)C=C1				118.00203; C7H2O2; OC=1C=CC(=CC=1(O))C			
Luteolin_1402	0	0	0	0	0	1520	0	0	0	2152	0	0	0	0	0	485	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Luteolin	GU_LeafStem_Pos	2152	3.33	287.05501	5.34	[M+H]+	Luteolin	Standard confirmed, RT is correct	Validated	1	Flavone O-glycosides-Flavone+4O	Flavone O-glycosides	15	C15H10O6	O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3	IQPNAANSBPBGFQ-UHFFFAOYSA-N	HMDB=HMDB0005800,KNApSAcK=C00000674,ChEBI=CHEBI:15864;CHEBI:57545,FooDB=FDB013255;FDB017832;FDB017833;FDB018235;FDB018933;FDB021653,NANPDB=NANPDB_169;NANPDB_687;NANPDB_712;NANPDB_1213;NANPDB_1470;NANPDB_1879;NANPDB_1897;NANPDB_1912;NANPDB_2235;NANPDB_2355;NANPDB_2386;NANPDB_3294;NANPDB_3327;NANPDB_4513;NANPDB_4972;NANPDB_5113;NANPDB_5298;NANPDB_5328;NANPDB_5457;NANPDB_5508;NANPDB_5830;NANPDB_5859;NANPDB_6281;NANPDB_5974;NANPDB_5990;NANPDB_6004;NANPDB_6016,BMDB=BMDB05800,LipidMAPS=LMPK12110006,Serum=HMDB0005800,PubChem=25201972;5280445,PlantCyc=5734-TETRAHYDROXYFLAVONE,UNPD=UNPD149880		67.01116:25 67.01598:22 68.0184:29 68.9956:52 70.04038:41 89.04136:92 98.01253:29 105.03528:27 105.6631:17 109.02026:28 109.02966:42 111.00628:98 111.04591:35 115.0217:30 115.05624:33 116.92171:23 117.03256:359 117.07169:17 123.04203:39 125.02454:22 128.05353:39 128.06258:40 135.02975:40 135.04218:540 136.01649:23 136.18112:19 137.01939:93 138.01866:24 139.05772:33 143.00049:19 147.04117:23 148.0137:20 152.98637:28 152.99944:42 153.01729:2016 153.02356:650 153.24457:17 154.0276:60 157.024:25 157.0509:29 157.06161:66 159.04678:22 161.02525:317 161.97664:20 162.03278:22 163.01709:29 163.03058:20 167.04984:76 170.06348:20 171.03369:32 171.04234:59 173.04305:18 175.07329:27 179.01596:36 179.02391:29 179.03592:56 180.0313:29 182.44463:18 182.70297:18 182.7251:31 183.53548:22 184.55962:21 184.9203:20 185.05701:20 186.06972:33 186.60695:18 188.12741:29 192.00822:36 193.55029:33 195.04529:31 195.24858:24 197.06465:22 197.53043:23 200.04533:41 200.54831:37 200.99217:36 201.05569:46 203.0336:35 205.71767:26 210.94574:31 212.04555:44 212.59148:40 213.05069:78 219.05104:18 219.06396:27 219.07249:30 227.0351:46 227.28671:20 229.02988:20 229.05795:39 241.04895:89 242.05168:54 242.06158:19 245.0462:38 245.05658:72 246.06967:23 246.93762:17 252.02458:19 255.15889:23 258.05664:20 259.04718:38 259.34146:34 266.33173:20 269.00473:32 269.03915:112 269.06192:24 276.22806:22 279.37418:24 285.25751:18 286.04434:84 286.1105:25 286.62173:17 286.94748:20 286.96515:29 286.99271:17 287.01407:149 287.05466:21250 287.10529:96 287.17538:18	287.05511; C15H11O6; O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C=3C=CC(O)=C(O)C=3							
Flavone base + 2O, 1MeO_1377	0	0	0	0	0	0	5651	0	0	0	4942	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1156	GG_Root_Pos	5651	3.75	285.0755	5.62	[M+H]+	5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one	Structure was suggested by considering unique masses	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	285.07553:5651 286.07888:1060 287.08224:232	79.02081:20 104.1171:20 106.00616:66 107.04408:20 123.03501:25 157.07928:24 160.04597:21 168.05441:18 178.11848:24 183.07817:19 193.07283:20 196.05296:19 197.06837:20 209.05772:21 211.0806:21 214.99875:22 225.04793:46 229.08835:21 240.07086:21 241.04276:17 242.05716:26 265.65961:29 270.15024:33 283.21066:18 285.07608:550 285.09259:86	285.0755; C16H13O5							
Flavone + 2O + 2MeO_1669	0	0	0	0	0	0	5732	0	0	0	5865	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1385	GU_Root_Pos	5865	3.77	315.0875	5.71	[M+H]+	Gnaphaliin	Annotation was performed in negative	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	315.08746:5865 316.09081:3027 317.09417:386	95.04865:23 136.01933:18 152.04309:23 155.02623:18 156.05739:18 164.01299:43 169.06987:24 171.07538:18 171.08792:20 182.01721:24 197.06123:18 199.06639:19 199.07794:17 200.24287:26 201.05902:20 211.03285:18 213.05307:18 213.08826:20 216.09081:18 216.3382:20 224.08762:21 226.05832:19 226.79118:24 227.06839:19 237.05473:18 241.09271:17 242.05559:21 255.06999:44 259.09525:21 269.09012:18 272.07953:20 283.05954:23 300.05597:57 300.07013:82 302.0524:17 315.05783:46 315.09009:1039	315.0875; C17H15O6							
Flavone base + 3O, O-HexA_2435	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1367	6330	2532	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_LeafStem_Pos-599	MT_LeafStem_Pos	6330	3.8	447.0918	4.49	[M+H]+	Baicalin	MS/MS confirmed	Annotated	2	Flavone O-glycosides-Flavone+3O	Flavone O-glycosides	21	C21H18O11	O=C(O)C4OC(OC1=CC=2OC(=CC(=O)C=2(C(O)=C1(O)))C3=CC=CC=C3)C(O)C(O)C4(O)	IKIIZLYTISPENI-UHFFFAOYNA-N	HMDB=HMDB0041832;HMDB0134897,KNApSAcK=C00001024,ChEBI=CHEBI:2981;CHEBI:61283,LipidMAPS=LMPK12111081,PubChem=40469168,PlantCyc=CPD-12725,UNPD=UNPD127245;UNPD30930;UNPD69234	447.09177:6330 448.09512:1281 449.09848:295	271.0368:20 271.06192:909 272.04877:21 272.06009:66 272.07025:46 447.00598:17 447.07629:98 447.10504:95	271.06192; C15H11O5; O=C1C=C(OC=2C=C(O)C(O)=C(O)C1=2)C3=CC=CC=C3				176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O			
Flavone base + 3O, O-Hex_1212	0	0	0	0	0	0	707	1380	0	0	985	0	0	0	0	0	0	0	0	0	0	0	4845	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-592	OS_LeafStem_Pos	4845	3.69	271.061	4.16	[M-C6H10O5+H]+	Cosmosiin	Second hit was used by considering unique masses, actually parent ion was not monitored, so I identify this compound by in source fragment	Annotated	3	Flavone O-glycosides-Flavone+3O	Flavone O-glycosides	15	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	271.06097:4845 272.06432:1209 273.06768:334	90.50661:16 119.03661:24 121.03081:16 145.02235:18 147.03096:41 152.57204:17 153.02208:16 171.42905:22 207.10689:16 271.05661:176 271.0647:430	271.0647; C15H11O5; O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				162.0528l C6H10O5; OCC1OC=C(O)C(O)C1O			
Cosmosiin_2351	0	0	0	0	0	945	0	5787	603	0	0	0	0	0	0	0	0	0	0	0	0	0	770	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-1342	GM_LeafStem_Pos	5787	3.76	433.1129	4.2	[M+H]+	Cosmosiin	Standard confirmed	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	433.11295:5787 434.1163:2385 435.11966:495	124.03214:21 127.02866:17 147.04364:39 148.04248:23 150.02148:20 153.02118:30 199.06178:27 200.04214:26 215.07957:18 216.06892:28 254.06487:18 266.31146:29 268.0719:24 271.03625:97 271.0575:1390 271.99847:18 272.06158:294 273.06546:20 331.1286:18 368.01059:18 432.1376:20 432.14932:23 433.10928:232	271.0575; C15H11O5; O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				162.0518; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Apigenin-7-O-glucoside_2346	0	0	0	0	0	0	0	1086	425	0	0	0	0	0	0	609	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Apigenin-7-O-glucoside	GM_LeafStem_Pos	1086	3.04	433.11292	4.45	[M+H]+	Apigenin-7-O-glucoside	Standard confirmed but isomer of 2351.	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		94.014:17 111.00809:20 119.03905:21 119.0547:42 121.02519:19 145.02036:18 145.02669:18 146.03317:28 152.95273:20 152.97842:20 153.01434:149 154.02763:20 158.49875:19 163.03923:19 169.05878:17 169.07552:29 173.84659:17 182.30522:19 185.04535:17 185.05351:31 187.03868:27 187.87497:28 207.58482:26 215.27005:19 225.04915:51 225.06425:39 229.04523:22 229.0563:29 242.07016:33 243.07457:20 246.1367:20 253.04271:26 253.73729:41 271.01239:82 271.03015:233 271.05957:19764 271.10159:18 271.11252:67 271.14948:24 271.2236:19 271.56442:18 271.72858:21 271.99939:19 272.03839:117 272.06293:3464 272.54874:21 273.06494:665 275.82596:20 306.78265:28 431.76617:21 432.16089:20 432.28619:17 433.00598:27 433.11279:3691	271.0596; C15H11O5; O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				162.0532; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Plantaginin_2443	0	0	0	0	0	0	0	7834	0	0	0	1301	2740	0	0	0	0	0	0	351	0	0	0	0	0	0	0	0	0	0	0	Plantaginin	GM_LeafStem_Pos	7834	3.89	449.10784	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		85.02827:41 119.04269:40 119.04955:20 123.0108:19 123.01496:45 124.00999:17 124.01673:19 135.03925:17 145.05103:21 169.00713:43 169.01503:20 181.17972:21 182.47989:40 192.09721:17 209.62527:18 227.04025:27 241.05255:109 250.76479:18 255.48451:22 258.03473:29 269.03027:19 269.04135:50 269.05289:85 270.03323:20 285.92197:17 286.20224:17 286.79977:22 286.92734:31 286.99207:27 287.02094:57 287.05667:14483 287.09402:49 287.98422:17 288.00751:18 288.06006:2592 288.40372:21 289.06171:145 289.07941:40 290.06903:18 293.40604:17 297.40195:30 323.53967:25 330.95425:17 346.5282:20 348.944:26 349.04095:19 394.14383:24 449.11157:2486	287.05667; C15H11O6; O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C3=CC=C(O)C=C3				162.04871; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Scutellarein 7-O-beta-glucopyranoside_2447	0	0	0	0	0	0	0	8111	0	0	0	1238	1005	868	0	0	0	0	0	1987	0	0	3660	0	1473	0	0	0	0	0	0	NT_LeafStem_Pos-1110	GM_LeafStem_Pos	8111	3.91	449.1091	4.19	[M+H]+	Scutellarein 7-O-beta-glucopyranoside	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	449.10907:1987 450.11242:448 451.11578:81	81.03146:18 117.05453:16 127.04954:25 153.01404:20 215.95039:23 287.05713:339 287.09839:17 288.04568:25 288.07104:73 311.0672:18 312.15927:63 329.08011:16 449.11618:37	287.05713; C15H11O6; O=C1C=C(OC=2C=C(O)C(O)=C(O)C1=2)C3=CC=C(O)C=C3				162.04871; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Luteolin-4'-O-glucoside_2448	0	0	0	0	0	0	0	0	0	0	0	0	0	0	724	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Luteolin-4'-O-glucoside	MT_Flower_Pos	724	2.86	449.10784	4.45	[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		93.18495:17 127.03722:17 135.037:18 135.04495:94 136.63812:33 153.00758:108 153.02077:276 153.03458:20 154.01865:22 172.33894:34 179.0349:39 180.83385:21 182.85083:17 183.04553:27 200.04829:36 207.12352:22 213.06137:17 219.06055:26 241.02805:32 259.02521:19 259.06546:24 260.10513:25 268.0499:44 269.04416:55 281.61975:20 284.47565:17 286.8226:18 286.91025:20 286.96027:25 286.97864:21 287.00888:116 287.02142:168 287.05466:18679 287.07965:18 287.09818:37 287.11255:44 287.43646:23 287.49506:28 287.97726:24 287.9996:18 288.02377:19 288.05856:2970 289.0625:414 291.07898:25 294.04895:20 295.97488:17 302.96497:17 344.15131:43 354.52487:22 381.57669:35 390.35638:25 394.48224:18 412.51199:42 429.06165:20 440.50247:20 448.50351:18 448.98355:17 449.00427:18 449.05264:174 449.10965:5881	287.05466; C15H11O6; O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3				162.055; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Flavone base + 3O, 1MeO, O-HexA_2585	0	0	0	0	0	0	0	0	0	0	0	0	0	0	551	20913	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_LeafStem_Pos-648	MT_LeafStem_Pos	20913	4.32	477.1024	4.6	[M+H]+	Diosmetin 7-O-beta-D-glucuronopyranoside	Top hit was used by considering unique masses.	Annotated	3	Flavone O-glycosides-Flavone+3O+1MeO	Flavone O-glycosides	22	C22H20O12	O=C(O)C4OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C=3C=CC(OC)=C(O)C=3)C(O)C(O)C4(O)	XCKMDTYMOHXUHG-UHFFFAOYNA-N	HMDB=HMDB0037452,KNApSAcK=C00004358,FooDB=FDB016511,LipidMAPS=LMPK12110811,UNPD=UNPD123857;UNPD1517;UNPD153861	477.10242:20913 478.10577:4588 479.10913:836	211.91304:31 230.98447:17 258.04214:20 286.04346:366 286.05386:80 287.04813:37 300.11395:18 301.0231:23 301.06924:2954 301.09912:30 302.07492:637 303.07162:74 303.08292:76 313.03799:30 476.4653:20 477.03479:17 477.06009:18 477.10266:848 477.11655:389	301.06924; C16H13O6; O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(OC)=C(O)C=3				176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O			
Flavone base + 3O, O-AcetylHex_2577	0	0	0	0	0	0	0	2585	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_Pos-1472	GM_LeafStem_Pos	2585	3.41	475.1292	5.14	[M+H]+	Apigenin 7-O-(6''-O-acetylglucoside)	Structure was suggested by considering unique masses	Annotated	3	Flavone O-glycosides-Flavone base + 3O	Flavone O-glycosides	23	C23H22O11	O=C(OCC4OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C3=CC=C(O)C=C3)C(O)C(O)C4(O))C	LYFXRHUNCZZUTQ-UHFFFAOYNA-N	HMDB=HMDB0037342,KNApSAcK=C00004177,FooDB=FDB005983;FDB016364,NANPDB=NANPDB_5295;NANPDB_6044,LipidMAPS=LMPK12110375,UNPD=UNPD419	475.12915:2585 476.1325:545 477.13586:155	185.03491:24 191.92888:21 215.06636:20 270.99573:27 271.04471:37 271.06271:279 272.0611:77 272.07132:20 285.0936:21 386.93445:29 457.20859:17 460.255:17 475.11078:69 475.12363:104	271.0627; C15H11O5 (aglycone)				204 (AcetylHex) loss			
Flavone base + 3O, 2MeO, O-HexA_2710	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8532	24243	0	0	0	0	0	0	0	0	0	0	0	557	0	0	0	MT_LeafStem_Pos-703	MT_LeafStem_Pos	24243	4.38	507.1133	4.54	[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	507.11328:24243 508.11663:9396 509.11999:1194	116.06694:19 213.05597:19 242.06062:25 243.62744:17 244.03571:18 247.05162:18 255.05836:18 256.07306:22 260.1861:17 269.98288:20 270.04684:60 270.05588:50 270.0712:18 271.05826:20 274.03473:17 284.06036:50 284.07257:58 285.06146:20 285.08539:21 287.05112:20 287.05945:39 312.03629:19 315.02933:17 315.05194:259 315.08704:19 316.03607:17 316.05453:100 316.06427:68 317.05627:21 330.06992:23 331.02292:20 331.0372:23 331.08145:4075 331.87622:17 332.04419:17 332.0874:535 333.06702:37 333.09079:140 383.81445:19 402.09973:17 407.89001:22 507.0762:23 507.1124:2421	331.08145; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1				176.03095; C6H8O6; OC1COC(C(O)C1O)C(O)=O			
Isoflavone base + 1O, 2MeO, O-Hex_2517	0	0	0	0	0	0	12390	934	0	0	12659	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-2425	GU_Root_Pos	12659	4.1	461.1456	5.05	[M+H]+	Wistin	Structure was suggested by considering unique masses	Annotated	3	Flavone O-glycosides-Flavone base + 1O + 2MeO	Flavone O-glycosides	23	C23H24O10	O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(OC)C=C23)C4=CC=C(OC)C=C4	YLYJXNTZVUEFJZ-UHFFFAOYNA-N	HMDB=HMDB0030869,KNApSAcK=C00010093;C00019439,FooDB=FDB002830,LipidMAPS=LMPK12050097,PubChem=12444947,PlantCyc=CPD-10077,UNPD=UNPD115767;UNPD19338	461.14557:12659 462.14892:5363 463.15228:724	111.04077:31 137.05768:33 166.0312:18 169.06638:23 195.99631:24 204.06873:30 227.06824:21 233.1656:18 239.06395:26 241.05296:20 243.11417:87 244.11096:42 256.07684:56 268.07462:43 283.06009:17 284.0672:132 285.82483:22 286.05896:18 292.49817:20 299.09378:2794 300.04602:22 300.09586:468 300.11777:22 301.08389:34 301.10687:17 302.09863:18 302.52921:17 404.60904:26 446.40982:17 461.11148:21 461.14175:245	299.0938; C17H15O5				162.04682; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Flavone base + 3O, 2MeO, O-Hex_2639	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1668	0	0	0	0	0	0	18916	0	0	0	0	2721	0	0	1136	OS_LeafStem_Pos-1310	OS_LeafStem_Pos	18916	4.28	493.1346	4.57	[M+H]+	Tricin 7-glucoside	Top hit was used by considering unique masses.	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	493.13464:18916 494.13799:6769 495.14135:1680	112.56861:17 180.55556:25 226.35579:23 243.07269:16 256.07816:18 270.05511:18 270.06302:20 271.05533:26 273.05624:18 286.05432:17 287.0495:53 299.05341:20 314.99637:18 315.0488:395 315.06503:59 315.11713:17 315.36081:19 316.05487:175 317.04907:18 317.05862:61 331.04111:51 331.0827:3465 331.30798:18 331.76535:16 332.04367:18 332.05856:18 332.08179:350 332.0939:142 332.10822:16 333.07083:16 333.08588:44 333.11206:17 334.095:16 387.11368:39 397.24466:17 493.07092:26 493.08859:23 493.13632:785	331.0827; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1				162.05146; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Flavone base + 3O, O-MalonylHex_2748	0	0	0	0	0	1501	0	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_Pos-2733	GG_LeafStem_Pos	1501	3.18	519.1155	5.16	[M+H]+	6''-Malonylcosmosiin	Structure was suggested by considering unique masses	Annotated	3	Flavone O-glycosides-Flavone + 3O	Flavone O-glycosides	24	C24H22O13	O=C(O)CC(=O)OCC4OC(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C3=CC=C(O)C=C3)C(O)C(O)C4(O)	JXWAQRJFONLTSI-UHFFFAOYNA-N	HMDB=HMDB0037346,KNApSAcK=C00004175,FooDB=FDB016368,NANPDB=NANPDB_5296,LipidMAPS=LMPK12110373,PubChem=25202906,PlantCyc=CPD-10318,UNPD=UNPD99797	519.11554:1501 520.11889:382 521.12225:89	127.04368:21 145.04922:25 198.55173:21 271.06183:238 501.15381:20 519.11597:87	271.06183; C15H11O5; O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3				248.05_C9H12O8 (MalonylHex)			
Flavone base + 4O, O-MalonylHex_2796	0	0	0	0	0	67465	0	0	0	79847	0	0	0	0	0	0	0	0	0	0	0	0	457	0	0	0	0	0	0	0	0	GU_LeafStem_Pos-3108	GU_LeafStem_Pos	79847	4.9	535.1085	4.59	[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	535.10852:79847 536.11187:31609 537.11523:7886	68.9874:17 69.03015:44 69.11324:19 71.04983:24 80.72862:17 81.03615:62 82.03754:17 84.49287:24 85.02387:110 85.03086:171 86.02845:18 86.07822:26 91.0386:41 97.01778:17 97.02923:147 98.0265:23 99.04275:72 99.04697:23 105.01673:78 105.02306:25 109.02731:409 110.03556:41 117.01487:17 117.0209:18 121.03091:21 122.04377:20 125.02489:18 127.0399:761 128.04527:109 129.01012:38 129.01782:87 137.01945:25 144.13809:18 145.04025:32 145.05046:397 145.05878:86 145.16618:30 146.34695:17 147.02847:23 159.00938:17 159.02979:482 160.02756:17 160.03589:18 163.00517:17 165.01987:61 165.02669:40 166.02599:26 168.73453:30 171.63266:18 181.01553:22 185.82317:21 189.0423:24 199.81116:25 201.04715:21 206.74806:20 207.00299:19 208.73552:21 213.04041:21 213.93437:21 230.98952:22 231.04453:56 231.05504:253 231.07956:20 232.05563:26 232.75841:18 235.03839:18 235.54604:22 241.53532:25 248.30879:18 249.0565:17 251.52638:41 255.12457:18 258.04184:18 259.49011:18 263.16107:44 263.28778:25 273.18204:17 281.31522:28 281.47583:17 284.17389:19 286.59695:17 286.91284:20 287.00516:128 287.02875:54 287.05511:17151 287.09274:17 287.10596:71 288.05991:3772 288.08542:17 288.63794:21 289.04333:35 289.06009:489 290.05548:46 290.15808:18 307.28894:17 310.13181:21 311.05615:39 312.72913:17 313.44958:18 329.0618:43 329.08081:89 339.08417:18 353.06284:20 368.84525:20 377.04907:17 380.01913:24 396.08167:29 396.09906:21 398.02658:17 431.10672:35 447.01517:18 449.09579:23 517.10797:52 533.64697:18 534.24805:26 534.74506:17 535.03845:21 535.10822:4642 535.17096:17	287.05511; C15H11O6; O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C=3C=CC(O)=C(O)C=3				248.05321; C9H12O8; OC1C(COC(=O)CC(O)=O)OC=C(O)C1O			
Flavone base + 3O, 1MeO, O-MalonylHex_2837	0	0	0	0	0	512	0	7484	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_Pos-1652	GM_LeafStem_Pos	7484	3.87	549.126	4.8	[M+H]+	Chrysoeriol 7-O-(6''-malonyl-glucoside)	Top hit was used by considering unique masses.	Annotated	3	Flavone O-glycosides-Flavone+3O+1MeO	Flavone O-glycosides	25	C25H24O14	O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C3=CC=C(O)C(OC)=C3)C(O)C(O)C4(O)	PLQBKZOSLQNLOX-UHFFFAOYNA-N	HMDB=HMDB0037455,KNApSAcK=C00004353,FooDB=FDB016517,LipidMAPS=LMPK12110785,UNPD=UNPD77186	549.12604:7484 550.12939:2760 551.13275:894	135.04883:22 152.00578:27 202.06448:34 268.03128:36 269.04761:53 286.02441:20 286.03943:57 286.06448:40 287.05252:28 301.01611:20 301.0723:1343 302.0636:108 302.07806:177 303.08417:20 332.9592:17 340.64713:18 355.16321:18 427.30066:32 463.10928:21 465.73862:17 548.95935:20 549.1264:580	301.0723; C16H13O6; O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(OC)=C3				248.053217; C9H12O8; OC1COC(COC(=O)CC(O)=O)C(O)C1O			
Flavone base + 1O, 2MeO, O-MalonylHex_2828	0	0	0	0	0	0	4069	817	0	0	1876	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-2851	GG_Root_Pos	4069	3.61	547.1443	5.65	[M+H]+	6''-O-Malonylwistin	Structure was suggested by considering unique masses	Annotated	3	Flavone O-glycosides-Flavone+1O+2MeO	Flavone O-glycosides	26	C26H26O13	O=C(O)CC(=O)OCC4OC(OC=1C=C2OC=C(C(=O)C2(=CC=1(OC)))C3=CC=C(OC)C=C3)C(O)C(O)C4(O)	HOWDEROVXAADRI-UHFFFAOYNA-N	HMDB=HMDB0039083,KNApSAcK=C00010169,FooDB=FDB018585,LipidMAPS=LMPK12050099,PubChem=25203698,PlantCyc=CPD-10081,UNPD=UNPD135384	547.14435:1876 548.1477:722 549.15106:102	121.02556:18 199.14787:18 284.05182:23 284.073:25 299.0903:200 299.10669:18 300.07819:19 300.09485:40 301.10345:17 337.42465:17 547.1322:19 547.15076:42	299.0903; C17H15O5; COC1=CC=C(C=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O				248.05_C9H12O8 (MalonylHex)			
Flavone base + 3O, 2MeO, O-MalonylHex_2927	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8652	0	0	0	0	0	326	0	630	OS_LeafStem_Pos-1543	OS_LeafStem_Pos	8652	3.94	579.1344	4.91	[M+H]+	tricin 7-O-(6''-O-malonyl)-beta-D-glucopyranoside	Second hit was used by considering unique masses.	Annotated	3	Flavone O-glycosides-Flavone+3O+2MeO	Flavone O-glycosides	26	C26H26O15	O=C(O)CC(=O)OCC4OC(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)	KAJUQFNDHKZYAG-UHFFFAOYNA-N	ChEBI=CHEBI:131768	579.1344:8652 580.13775:3905 581.14111:750	169.08978:24 210.48936:16 213.50467:16 256.0777:18 287.05142:48 312.06271:18 317.05463:21 330.95999:17 331.05908:81 331.08231:1584 332.06281:20 332.0799:63 332.09372:142 333.05887:39 333.07306:43 333.0943:69 493.11252:24 493.1304:18 493.1554:21 535.15887:34 561.14844:17 565.1889:17 578.11237:24 578.927:19 579.10931:147 579.14215:815	331.05908; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1				248.08307; C9H12O8; OC1COC(COC(=O)CC(O)=O)C(O)C1O			
Flavone base + 3O, 2MeO, O-guaiacylglycerol_2767	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1748	0	0	0	0	8112	402	0	5286	ZM_Stem_Pos-688	ZM_Leaf_Pos	8112	3.91	527.1559	6.04	[M+H]+	Salcolin A	Third hit was used by considering unique masses. Isomer of 2770	Annotated	3	Flavone O-glycosides-Flavone+3O+2MeO	Flavone O-glycosides	27	C27H26O11	O=C1C=C(OC2=CC(O)=CC(O)=C12)C=4C=C(OC)C(OC(CO)C(O)C=3C=CC(O)=C(OC)C=3)=C(OC)C=4	WXNJNHFYIWEHIL-UHFFFAOYNA-N	KNApSAcK=C00042924;C00042925,ChEBI=CHEBI:67642;CHEBI:67643,UNPD=UNPD74882;UNPD85943	527.15594:5286 528.15929:1809 529.16265:381	181.13754:16 270.04971:38 271.06421:56 316.06009:68 331.08099:518 332.09006:149 333.07309:59 333.09833:21 527.1131:16 527.14606:188 527.16797:139 527.245:16	331.081; C17H15O7; O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=C(OC)C(O)=C(OC)C=3				196.0651; C10H12O4; COC1=C(O)C=CC(=C1)C(\O)=C/CO			
Flavone base + 3O, 2MeO, O-guaiacylglycerol_2770	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3125	0	0	0	0	10676	465	0	5641	ZM_Leaf_Pos-1279	ZM_Leaf_Pos	10676	4.03	527.1551	6.2	[M+H]+	Salcolin A	Second hit was used by considering unique masses and taxonomy. Isomer of 2767	Annotated	3	Flavone O-glycosides-Flavone+3O+2MeO	Flavone O-glycosides	27	C27H26O11	O=C1C=C(OC2=CC(O)=CC(O)=C12)C=4C=C(OC)C(OC(CO)C(O)C=3C=CC(O)=C(OC)C=3)=C(OC)C=4	WXNJNHFYIWEHIL-UHFFFAOYNA-N	KNApSAcK=C00042924;C00042925,ChEBI=CHEBI:67642;CHEBI:67643,UNPD=UNPD74882;UNPD85943	527.15509:10676 528.15844:3711 529.1618:597	179.06923:25 254.18968:27 270.05215:39 270.06857:21 271.05719:16 286.04224:16 287.03757:18 294.10739:18 315.05377:95 316.05664:16 316.06891:18 316.07898:17 317.03601:19 317.06247:23 318.1412:33 323.70972:42 329.64639:25 331.03314:23 331.07925:1193 332.08209:240 332.10596:15 527.10327:17 527.14453:126 527.16412:247	331.07925; C17H15O7; O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=C(OC)C(O)=C(OC)C=3				196.0849; C10H12O4; COC1=C(O)C=CC(=C1)C(\O)=C/CO			
Flavone base + 3O, O-HexA-HexA_3062	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1664	21310	1121	0	3734	0	0	0	0	0	0	0	0	0	0	0	0	MT_LeafStem_Pos-759	MT_LeafStem_Pos	21310	4.33	623.1264	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	623.1264:21310 624.12975:5793 625.13311:1177	85.03214:19 120.08133:25 141.01573:20 271.06097:2502 272.05566:93 272.06784:186 273.05945:65 273.06845:65 275.06561:20 287.0524:20 305.2225:20 332.35513:18 447.09494:77 447.10721:33 448.12976:20 449.09006:17 542.31744:17 567.29364:23 613.75153:20 623.06299:18 623.12512:1661	271.06097; C15H11O5; O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3				176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O	176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O		
Flavone base + 4O, O-HexA-HexA_3100	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4044	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_LeafStem_Pos-767	MT_LeafStem_Pos	4044	3.61	639.1213	4	[M+H]+	Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]	Top hit was used by considering unique masses.	Annotated	3	Flavone O-glycosides-Flavone+4O	Flavone O-glycosides	27	C27H26O18	O=C(O)C5OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C3=CC=C(O)C(O)=C3)C(OC4OC(C(=O)O)C(O)C(O)C4(O))C(O)C5(O)	PBBVWJQPAZYQDB-UHFFFAOYNA-N	HMDB=HMDB0060297,KNApSAcK=C00004288,ChEBI=CHEBI:57815;CHEBI:60077;CHEBI:77989,LipidMAPS=LMPK12110663,Urine=HMDB0060297,Serum=HMDB0060297,PubChem=46878427;5282153,PlantCyc=LUTEOLIN-7-O-BETA-D-DIGLUCURONIDE,UNPD=UNPD140454;UNPD45228	639.12128:4044 640.12463:805 641.12799:119	287.05099:315 287.06427:194 287.07855:32 288.04846:33 288.06891:34 289.04593:45 393.23682:26 463.09476:52 463.11417:19 639.12744:434	287.05099; C15H11O6; O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3				176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O	176.0299; C6H8O6; OC1COC(C(O)C1O)C(O)=O		
Flavone base + 3O, 1MeO, O-HexA-HexA_3135	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1267	0	0	0	0	0	0	0	0	0	0	0	1134	0	0	0	MT_LeafStem_Pos-780	MT_LeafStem_Pos	1267	3.1	653.134	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	653.13403:1267 654.13738:318 655.14074:119	286.05435:19 301.07275:156 301.08301:50 302.06793:56 496.0607:17 496.51205:17 653.12006:25 653.14526:67	301.08301; C16H13O6; O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(OC)=C(O)C=3				352.06125; C12H16O12; O=C(O)C2OCC(OC1OC(C(=O)O)C(O)C(O)C1(O))C(O)C2(O)			
Flavone base + 3O, 1MeO, O-Hex-dHex_3018	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8404	0	0	0	ZM_Leaf_Pos-1477	ZM_Leaf_Pos	8404	3.92	609.1804	4.87	[M+H]+	Diosmin	Top hit was used by considering unique masses.	Annotated	3	Flavone O-glycosides-Flavone+3O+1MeO	Flavone O-glycosides	28	C28H32O15	O=C3C=C(OC=4C=C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))C=C(O)C3=4)C5=CC=C(OC)C(O)=C5	GZSOSUNBTXMUFQ-UHFFFAOYNA-N	HMDB=HMDB0029548,KNApSAcK=C00004362,ChEBI=CHEBI:4631,DrugBank=DB08995,FooDB=FDB000693,STOFF=STOFF_3204,LipidMAPS=LMPK12110814,UNPD=UNPD128155;UNPD152818;UNPD6331;UNPD213041	609.18042:8404 610.18377:4093 611.18713:1042	129.06055:17 191.10596:19 273.07562:21 287.0538:24 299.04776:65 301.07132:28 313.05066:90 313.06641:17 315.03964:25 315.05591:40 316.04361:43 325.08063:23 327.07281:16 329.0592:16 339.06384:17 339.08899:93 339.10757:36 340.07059:17 340.08994:44 343.08362:25 349.07663:30 351.04913:19 353.02573:23 354.02289:17 367.0787:121 367.09616:41 368.09018:17 372.97998:18 377.06418:17 395.07501:290 396.0679:50 409.09122:205 410.10135:20 413.08551:66 413.10379:59 414.08719:19 426.08667:16 427.09396:164 428.09937:32 428.11243:20 431.09454:100 432.09613:23 432.11777:20 433.08896:24 445.11588:39 446.11142:52 459.20166:22 462.89667:16 463.11981:186 463.14139:94 464.11044:37 464.12759:72 465.10535:21 465.11841:17 578.12451:17 578.17859:16 591.15222:16 592.19757:21 609.14441:33 609.1756:397 609.1958:188 609.22968:17	301.08301; C16H13O6; O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(OC)=C(O)C=3	299.04776; C16H11O6; O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(OC)C(O)=C3			146.0558; C6H10O4; OC1COC(C)C(O)C1(O)	162.04968; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavone base + 3O, 2MeO, O-HexA-HexA_3169	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1882	0	0	0	0	9425	0	0	1149	ZM_Leaf_Pos-1585	ZM_Leaf_Pos	9425	3.97	683.1479	3.96	[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	683.14795:9425 684.1513:3628 685.15466:1191	273.21442:20 305.15533:17 315.13123:21 331.08432:1183 332.0882:234 332.10638:65 333.07001:21 333.08395:80 340.11679:16 397.09256:17 416.52274:22 424.70773:18 508.09705:18 508.13226:36 508.55255:26 509.11816:24 620.19049:21 652.13043:22 668.18671:20 682.1828:20 682.42487:29 682.69031:16 683.09387:39 683.11462:82 683.15027:1051 683.19568:59	331.08432; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1							
Flavone base + 3O, 2MeO, O-Hex, O-HexA_3157	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6309	0	0	0	0	980	0	0	0	OS_LeafStem_Pos-1703	OS_LeafStem_Pos	6309	3.8	669.1668	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	669.16681:6309 670.17016:1396 671.17352:474	285.07892:16 315.05139:17 316.05066:20 330.06006:17 331.02222:25 331.07831:1056 331.09732:147 331.11285:37 331.17615:17 331.19116:16 332.07178:34 332.08972:156 493.14383:41 668.40924:16 669.06744:39 669.17383:574 669.21362:20	331.07831; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O1)C=C(O)C=C2O				176.03; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O)	162.04651; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavone base + 3O, 2MeO, O-Hex-dHex_3104	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1073	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1656	OS_LeafStem_Pos	1073	3.03	639.1913	4.36	[M+H]+	Tricin 7-neohesperidoside	Top hit was used by considering unique masses.	Annotated	3	Flavone O-glycosides-Flavone+3O+2MeO	Flavone O-glycosides	29	C29H34O16	O=C3C=C(OC4=CC(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))=CC(O)=C34)C=5C=C(OC)C(O)=C(OC)C=5	AIBMPOJXBGZIPQ-UHFFFAOYNA-N	HMDB=HMDB0037462,KNApSAcK=C00004462,ChEBI=CHEBI:131777,FooDB=FDB016526,NANPDB=NANPDB_3332,LipidMAPS=LMPK12110862,UNPD=UNPD165166;UNPD178392	639.19135:1073 641.19806:263	291.06314:30 317.06781:60 318.07437:16 331.0856:214 332.08582:50 493.13541:115 494.15271:38 616.56281:21 639.14642:22 639.18475:238 639.24695:22	331.0806; C17H15O7; OC=1C=C(O)C=2C=C(O)C(=[O+]C=2(C=1))C=3C=C(OC)C(O)=C(OC)C=3	313.0712; C17H13O6; O=C1C=C(OC2=CC(O)=C(C(O)=C12)C)C=3C=CC(O)=C(OC)C=3			146.04934; C6H10O4; OC1COC(C)C(O)C1(O)	162.05383; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavone base + 3O, 2MeO, O-guaiacylglyceryl-Hex_3176	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3324	0	0	0	0	0	0	0	790	OS_LeafStem_Pos-1726	OS_LeafStem_Pos	3324	3.52	689.2088	4.57	[M+H]+	tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 9''-O-beta-D-glucopyranoside	Top hit was used by considering unique masses.	Annotated	3	Flavone O-glycosides-Flavone+3O+2MeO	Flavone O-glycosides	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	689.2088:3324 690.21215:1212 691.21551:255	331.08109:466 332.07361:71 332.09256:65 333.08344:18 492.13995:22 527.15063:383 527.17255:35 528.00378:22 528.16974:75 528.1955:23 627.83398:29 686.37958:16 689.15942:31 689.20209:151	331.08109; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1				162.05146; C6H10O5; OCC1OCC(O)C(O)C1(O)	196.0742; C10H12O4; COC1=C(O)C=CC(=C1)C(\O)=C/CO		
Flavone base + 3O, 2MeO, O-Hex, O-guaiacylglycerol_3175	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1941	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1725	OS_LeafStem_Pos	1941	3.29	689.2046	4.74	[M+H]+	tricin 4'-O-(threo-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside	Top hit was used by considering unqiue masses.	Annotated	3	Flavone O-glycosides-Flavone+3O+2MeO	Flavone O-glycosides	33	C33H36O16	O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C=5C=C(OC)C(OC(CO)C(O)C=4C=CC(O)=C(OC)C=4)=C(OC)C=5	LAITWLZASKJXLZ-UHFFFAOYNA-N	ChEBI=CHEBI:131774;CHEBI:131866,UNPD=UNPD19603	689.20459:1941 690.20794:1194 691.2113:174	177.99391:27 185.03413:41 217.15556:18 284.77838:25 301.08694:16 331.07889:272 353.06509:17 527.13354:19 527.15253:149 685.34149:37 689.18335:42 689.21765:99 689.24255:62	331.0806; C17H15O7; OC=1C=C(O)C=2C=C(O)C(=[O+]C=2(C=1))C=3C=C(OC)C(O)=C(OC)C=3				162.05383; C6H10O5; OCC1OCC(O)C(O)C1(O)	196.07355; C10H12O4; COC1=C(O)C=CC(=C1)C(O)\C=C/O		
Flavone base + 3O, 2MeO, O-HexA-CoumaroylHex_3360	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1516	1878	0	2723	ZM_Root_Pos-1491	ZM_Stem_Pos	2723	3.44	815.2009	4.9	[M+H]+	Tricin-HexA-Hex-coumaric acid	New metabolite was suggested	Annotated	3	Flavone O-glycosides-Flavone+3O+2MeO	Flavone O-glycosides	38	C38H38O20	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)=O)C=C2O1	BGFPUQODHQFMFB-VMPITWQZNA-N	NA	815.20093:1878 816.20428:555	177.05972:39 245.07498:24 291.08551:35 309.09152:19 315.0527:16 331.08704:173 383.07465:20 507.11514:61 539.19293:19 815.21399:59	331.08704; C17H15O7; COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1				309.09152; C15H17O7; O=C(OCC1OCC(O)C(O)C1(O))C=CC2=CC=C(O)C=C2	176.0281; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O)		
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one_2350	0	0	0	0	0	34294	1291	0	0	45037	913	0	0	0	0	0	0	0	0	0	0	0	2026	0	0	0	0	1799	0	0	0	Isovitexin(4)	GU_LeafStem_Pos	45037	4.65	433.11292	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+1Me	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		91.04367:33 93.03273:21 103.03625:31 103.04355:27 107.03558:43 109.03143:47 112.40453:24 119.0523:128 121.0294:46 121.03474:19 123.99722:17 145.02808:32 145.03564:18 146.03268:33 149.02586:65 150.02824:28 156.25337:17 159.97884:20 163.00842:21 163.03142:30 163.04482:49 163.18315:25 165.01335:20 165.02324:153 165.23842:28 166.02112:30 166.07553:24 170.52261:28 173.02832:35 174.02249:27 177.00691:21 177.0191:125 178.97897:46 181.86949:43 183.01094:24 183.35655:41 187.0376:80 187.04701:33 191.03044:17 195.03174:69 197.01865:19 199.04027:19 199.10707:23 203.07191:26 203.55193:20 205.05139:43 214.9285:34 215.03271:48 215.07266:17 220.65987:41 221.05524:23 228.0733:43 229.04327:25 234.35602:36 239.0679:52 243.03349:41 245.2748:17 246.67415:25 251.00658:18 251.72581:21 252.33551:54 254.07698:24 255.02045:32 257.40573:18 258.58789:25 258.65143:27 267.05167:65 267.06519:108 268.05841:18 268.07181:24 269.06183:24 269.9451:32 270.04352:22 270.05518:30 270.06897:28 271.03571:22 271.06155:281 272.05994:42 276.07254:18 276.08899:33 276.97192:29 278.03387:38 279.05997:72 279.08035:26 281.07419:51 281.08829:89 281.12814:20 282.06912:51 282.95828:27 282.99603:17 283.02847:19 283.06192:4761 283.17581:18 284.06113:993 284.07483:472 285.056:94 285.08362:79 285.18857:18 286.05817:52 291.0748:30 292.06287:27 293.07187:26 293.08948:55 294.19434:25 295.0488:58 295.06265:246 295.09384:30 295.10153:54 296.06036:20 296.07358:18 297.0289:49 297.04739:42 297.08078:17 297.24268:25 299.04645:20 303.45505:26 305.04495:21 305.08118:232 306.07959:42 306.09381:20 307.04916:40 307.07013:27 308.01477:18 308.07123:22 309.02991:100 309.0433:73 309.07578:1078 309.3598:25 309.36935:17 310.07886:258 310.30228:17 311.06042:82 311.0881:22 312.41074:17 313.00058:27 313.0712:3391 313.80719:18 314.0296:27 314.07861:496 314.84357:29 315.06573:28 315.07449:73 317.42825:31 319.14255:20 321.05069:20 321.07681:135 321.19592:26 321.22076:17 322.82532:22 323.06833:93 323.09348:732 323.18793:28 324.08832:177 324.10989:36 324.59271:17 325.07611:108 325.09808:27 326.10233:31 329.10461:27 331.53406:23 333.0755:134 334.06357:33 334.08728:26 337.02902:18 337.06693:1069 337.08072:827 338.07111:186 339.08112:67 348.09198:19 349.03171:30 349.06094:194 349.07541:412 350.06003:37 350.08411:90 351.0686:27 351.09167:53 354.06308:25 355.10205:35 360.06775:25 361.04248:45 361.07452:587 362.04156:25 362.06842:78 362.07877:58 362.26047:26 363.06421:44 363.07376:19 363.09937:24 367.04697:18 367.07922:1064 367.09781:208 367.12079:32 368.08353:372 368.53326:17 369.07523:47 369.09518:43 370.10443:20 371.74179:21 379.05035:104 379.07224:349 379.08438:763 379.29538:17 380.06628:59 380.08884:180 380.10358:35 382.55402:19 396.4086:42 397.04678:44 397.09418:905 397.31439:20 398.04022:24 398.06488:19 398.08954:230 398.11469:18 399.10733:21 415.10388:1462 415.63074:18 416.10992:359 417.09393:46 429.32397:31 432.97186:32 433.04816:25 433.06857:105 433.11368:5091 433.18121:35	283.06192; C16H11O5; O=C1C=C(OC2=CC(O)=C(C(O)=C12)C)C3=CC=C(O)C=C3	313.0712; C17H13O6; O=C1C=C(OC2=CC(O)=C(C(O)=C12)CCO)C3=CC=C(O)C=C3			18.01123; H2O; O	30.0093; CH2O; CO		
Luteolin-6-C-glucoside_2449	0	1572	0	0	0	7259	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10868	0	0	0	0	3304	0	0	0	Luteolin-6-C-glucoside	OS_LeafStem_Pos	10868	4.04	449.10784	3.59	[M+H]+	Luteolin-6-C-glucoside	Standard confirmed	Validated	1	Flavone C-glycosides-Flavone+4O+1Me	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		62.84619:19 103.03757:34 109.02501:21 125.53257:17 133.02771:31 135.76485:18 137.02725:51 137.03212:26 149.01808:17 149.02487:18 162.02888:21 163.04413:20 165.01904:133 166.01939:35 175.03568:23 177.02275:48 187.04057:50 188.04651:24 192.05984:20 203.02873:28 212.04346:34 214.55327:33 215.0361:61 217.22881:17 229.0139:35 229.03554:22 243.03008:71 243.89632:20 244.03615:33 245.0372:42 245.05261:26 245.08479:21 247.02039:27 250.04643:20 255.07283:29 262.33551:20 263.27921:17 265.06512:45 266.259:20 267.06812:20 269.04385:85 270.06015:42 270.08755:32 271.06384:29 273.0296:33 281.04663:44 282.78168:23 283.03958:24 283.05795:256 285.05276:21 285.07077:27 286.01157:25 286.04398:78 286.05328:55 287.00201:22 287.03696:21 287.05399:113 287.06812:35 288.043:17 288.05939:81 288.39835:18 295.08322:47 296.061:17 296.73508:18 297.06845:69 297.07956:142 298.07791:43 298.99796:34 299.05338:3737 300.06216:640 301.05472:51 301.06506:38 301.08084:28 301.39435:17 302.0466:20 302.07318:21 302.34555:24 303.07086:56 309.07681:22 311.04877:220 311.07104:93 311.09439:61 312.04803:34 312.07062:18 313.05255:56 313.0654:31 313.07916:17 314.08319:28 315.04901:18 321.05957:38 321.08438:93 322.54865:19 323.07532:29 324.03778:18 324.0513:57 324.06717:61 325.03229:41 325.0433:59 325.07281:826 326.05276:45 326.07806:99 327.05768:46 327.07797:36 328.0918:19 329.01801:36 329.06552:2325 330.0582:286 330.07462:223 331.06689:43 331.08813:20 337.07474:50 337.52103:17 339.04858:37 339.07492:236 339.08798:386 339.10336:87 340.03464:25 340.06601:21 340.08685:114 340.10837:39 341.06281:20 341.07941:27 341.09769:30 347.00497:21 347.04559:20 348.61795:17 349.06921:91 349.08585:18 350.01962:32 350.07413:88 350.08786:35 352.96432:27 353.06766:1529 353.73328:17 354.06943:253 355.08435:21 360.16187:22 365.0307:48 365.06177:348 365.07846:109 366.07663:207 367.06339:66 367.07938:47 369.08371:29 369.09979:32 377.03101:18 377.05096:169 377.06693:146 377.08353:35 378.00815:24 378.04031:23 378.05887:63 378.07263:113 383.07916:808 384.06003:37 384.07883:124 384.8736:17 385.08539:23 394.00766:20 394.08905:20 395.06772:372 395.08243:393 396.04514:20 396.08517:73 396.16324:23 396.94812:40 397.08206:83 411.08493:23 413.05399:60 413.08521:651 414.0907:88 415.07755:17 415.09482:55 420.33234:20 430.08917:30 430.47522:20 431.05893:37 431.1011:1112 431.35178:18 432.07513:75 432.09515:206 440.39764:18 447.11133:20 448.09601:23 448.64005:18 449.05463:24 449.10727:3901	299.05374; C16H11O6; O=C1C=C(OC2=CC(O)=C(C(O)=C12)C)C=3C=CC(O)=C(O)C=3	329.06601; C17H13O7; O=C1C=C(OC2=CC(O)=C(C(O)=C12)CCO)C=3C=CC(O)=C(O)C=3			18.01123; H2O; O	30.0093; CH2O; CO		
Flavone base + 2O, 1MeO, C-Hex_2438	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12827	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1201	OS_LeafStem_Pos	12827	4.11	447.1294	4.08	[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+1Me	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	447.12943:12827 448.13278:4050 449.13614:804	50.69746:20 188.77139:27 201.05566:29 211.07211:59 218.63411:18 225.10231:32 229.0453:16 257.04071:22 258.04388:20 258.0556:16 267.05884:50 267.07645:49 269.0578:16 282.04987:20 285.07443:42 286.04749:16 286.05853:18 287.02756:19 287.05682:651 288.05585:70 288.07095:44 288.16568:19 289.06619:17 289.08542:20 297.03476:18 297.04614:21 297.0647:212 297.0752:234 297.08615:204 298.04962:81 298.07098:38 298.09085:43 299.11639:16 306.11148:22 309.0737:76 310.06729:20 319.11792:39 320.10944:21 322.0676:17 322.08337:40 322.96448:22 323.07666:56 323.09622:36 324.0939:30 327.01477:24 327.07761:16 327.09601:56 328.01071:16 328.09329:51 335.09433:38 337.11063:41 346.06812:22 347.08917:41 351.07001:21 351.09192:217 352.06686:16 360.05969:18 363.07935:49 363.10486:60 365.10986:16 369.06573:19 375.07562:80 375.09369:97 376.07666:16 376.10471:17 377.09744:20 381.10458:84 382.1207:17 393.08224:57 393.09641:49 393.11557:16 394.08975:17 394.10834:30 403.06955:16 411.10199:88 412.10461:67 412.91074:19 413.09369:19 429.09592:16 429.11896:89 430.1145:24 430.13065:26 431.12061:20 447.12839:212	297.0752; C17H13O5; COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C	287.05682; C12H15O8; OC=1C=C(O)C(=C(O)C=1)C2OC(CO)C(O)C(O)C2(O)			18.01596; H2O; O			
Flavone base + 2O, 2MeO, C-Hex_2587	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	374	4268	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1281	OS_LeafStem_Pos	4268	3.63	477.1371	4.21	[M+H]+	6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavone	Top hit was used by considering unique masses.	Annotated	3	Flavone C-glycosides-Flavone+2O+2MeO+1Me	Flavone C-glycosides	23	C23H24O11	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(OC)C=4	JCIFZANQIXZLGH-UHFFFAOYNA-N	HMDB=HMDB0037568,KNApSAcK=C00006142,ChEBI=CHEBI:131792,FooDB=FDB016653,LipidMAPS=LMPK12111048,UNPD=UNPD126885	477.13708:4268 478.14043:1541 479.14379:290	149.05414:22 181.03336:21 182.08456:16 191.04387:28 238.98045:16 285.07895:21 297.0744:16 298.08841:32 298.36703:16 312.05466:22 325.07831:19 327.04633:44 327.07654:99 327.08951:114 327.10593:73 328.0824:18 328.0997:16 329.07928:39 335.0979:16 337.06396:58 342.06772:17 353.07709:20 353.09705:16 357.09775:94 357.11847:40 358.09048:41 366.07257:16 367.11984:57 381.09259:89 382.09256:39 383.08972:17 383.1055:17 405.07675:16 406.11111:19 411.07584:18 411.12076:17 423.10248:22 423.12042:31 441.1008:20 441.14291:23 442.12299:41 445.41034:18 459.12747:157 460.12051:21 461.00934:45 477.11591:65 477.13727:276	327.08951; C18H15O6; O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)C)C=3C=CC(O)=C(OC)C=3	381.09259; C21H17O7; O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)C(OCC)CO)C=3C=CC=C(OC)C=3	357.09775; C19H17O7; O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)CCO)C=3C=CC(O)=C(OC)C=3		18.01596; H2O; O			
Flavone base + 3O, C-Pen-Hex_2880	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11106	0	0	0	0	564	0	0	0	OS_LeafStem_Pos-1519	OS_LeafStem_Pos	11106	4.05	565.1534	4.21	[M+H]+	Isomollupentin 2''-O-glucoside	The metabolite was suggested by considering unique masses.	Annotated	3	Flavone C-glycosides-Flavone+3O+1Me	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	565.15338:11106 566.15673:6759 567.16009:1524	97.02684:20 165.00107:17 231.01927:16 283.05472:317 283.06927:87 284.06128:78 284.07547:18 285.06149:20 296.06219:18 309.08066:64 310.08011:31 311.09177:25 313.06711:141 314.05988:28 314.0748:27 315.08762:16 316.1091:28 317.01013:25 321.07657:102 332.0932:19 334.32687:16 337.00348:16 337.0607:181 337.07623:166 338.08463:41 339.09207:51 348.94083:19 349.04404:19 349.06708:181 349.08221:54 350.08459:17 367.02255:20 367.06216:89 367.07886:151 367.09146:83 368.08527:180 368.10721:19 368.18182:17 370.76666:20 385.05045:17 385.08286:16 385.10092:52 386.0455:24 386.09567:16 403.10077:662 404.10626:69 405.11111:56 547.15643:18 565.05304:17 565.08618:18 565.14832:1024	283.0547; C16H11O5; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O	403.10077; C20H19O9; O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C3OCC(O)C(O)C3(O))C4=CC=C(O)C=C4			162.0476; C6H10O5; OCC1OCC(O)C(O)C1(O)	18.01596; H2O; O		
Flavone base + 3O, C-Hex-dHex_2935	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	461	0	0	9584	0	0	0	ZM_Leaf_Pos-1407	ZM_Leaf_Pos	9584	3.98	579.1711	4.61	[M+H]+	Vitexin 2''-O-rhamnoside	Second hit was used by considering unique masses.	Annotated	3	Flavone C-glycosides-Flavone+3O+1Me	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	579.17108:9584 580.17443:4400 581.17779:632	71.04267:19 71.05367:56 84.05067:16 85.02619:27 85.03168:83 129.05855:21 137.02629:16 140.19278:25 227.02956:19 271.06476:16 287.06586:31 288.07233:18 299.05505:96 311.0575:16 315.08057:41 323.07059:17 325.05045:36 325.07053:46 326.08264:16 327.02905:16 329.04868:49 329.06009:105 329.07748:105 330.09586:24 339.0386:17 351.05347:17 351.08301:58 352.06293:38 353.07181:256 353.08908:47 354.05588:86 354.07736:31 365.05972:22 367.07489:23 368.08093:29 376.12042:18 378.95926:16 379.05469:17 379.08401:134 379.11258:28 380.09125:81 381.05722:16 395.06744:61 396.07858:17 397.05255:17 397.08047:74 397.09695:193 398.10703:55 400.20673:17 413.08102:33 414.01544:29 414.09531:36 415.09262:20 415.10803:34 416.08121:17 431.08221:40 431.09879:38 431.11267:30 431.40106:19 432.06451:16 432.08969:17 432.12015:43 433.11469:1042 434.1138:60 434.13046:84 435.10406:90 439.47156:16 476.1705:18 502.02191:16 577.13739:16 577.16235:109 578.13593:17 578.16394:92 578.19061:23 579.10907:18 579.15387:161 579.17999:270 579.20532:64	283.0547; C16H11O5; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O	433.11469; C21H21O10; O=C1C=C(OC2=C1C(O)=CC(O)=C2C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4	353.07181; C19H13O7; O=C1C=C(OC2=C1C(O)=CC(O)=C2C(OCCO)C)C3=CC=C(O)C=C3		146.0653; C6H10O4; OC1COC(C)C(O)C1(O)			
Flavone base + 4O, C-Hex-dHex_2986	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	873	0	0	0	0	16002	0	0	0	ZM_Leaf_Pos-1443	ZM_Leaf_Pos	16002	4.2	595.1675	4.48	[M+H]+	Isoorientin 2''-O-rhamnoside	4th hit was used by considering unique masses and taxonomy	Annotated	3	Flavone C-glycosides-Flavone+4O+1Me	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	595.16748:16002 596.17083:6767 597.17419:1741	85.0192:18 85.02837:42 127.04858:16 129.05635:48 191.06096:31 283.68451:17 286.98883:20 287.04349:55 287.0592:38 298.05518:21 299.04352:33 299.05643:263 300.06302:98 301.06656:18 311.05646:41 312.05762:19 312.0722:42 312.87915:24 313.06342:17 316.05133:66 322.03757:16 323.03708:17 323.05191:17 323.06668:16 324.0304:31 325.05939:20 325.07263:33 327.03812:25 327.05103:46 327.06757:47 327.10336:24 329.06964:160 330.00864:29 337.01062:19 339.0614:17 339.0853:65 340.09531:22 340.11417:18 341.05811:38 349.02805:37 349.0762:26 351.05994:52 352.07437:21 352.09332:17 352.94638:16 353.05023:20 353.07016:42 354.10651:68 358.11658:27 364.52222:18 367.05551:16 367.0791:52 367.10037:35 368.08762:55 369.04196:16 370.11505:36 374.05933:16 377.87613:17 385.03857:17 385.09055:19 393.04935:18 395.07852:362 395.15076:18 396.03809:16 396.07062:17 396.08679:27 397.06882:19 404.71207:20 413.07635:193 413.09549:212 414.06924:43 414.09766:107 415.08755:102 431.09683:393 431.13943:20 432.07288:24 432.10187:57 432.11542:23 433.10312:41 443.39725:20 448.11063:16 449.11038:782 450.1008:147 452.12204:16 524.12567:19 577.13739:17 577.17328:61 577.19653:16 594.14282:17 594.18768:17 595.10089:17 595.16779:792	299.0566; C16H11O6; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O				146.05741; C6H10O4; OC1COC(C)C(O)C1(O)	18.01014; H2O; O		
Flavone base + 4O, C-Hex-Hex_3034	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	86856	0	4726	0	0	0	0	0	0	OS_LeafStem_Pos-1616	OS_LeafStem_Pos	86856	4.94	611.1594	3.44	[M+H]+	Meloside L	13hit was used by considering unique masses.	Annotated	3	Flavone C-glycosides-Flavone+4O+1Me	Flavone C-glycosides	27	C27H30O16	O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C4OC(CO)C(O)C(O)C4(OC3OC(CO)C(O)C(O)C3(O)))C5=CC=C(O)C(O)=C5	QWAZWXOCSOFIPS-UHFFFAOYNA-N	HMDB=HMDB0029478,KNApSAcK=C00006210;C00006212,ChEBI=CHEBI:131779,FooDB=FDB000602,LipidMAPS=LMPK12110497;LMPK12110499,UNPD=UNPD46747	611.15942:86856 612.16277:46780 613.16613:11917	85.02815:16 103.04253:20 109.03977:18 127.03109:19 127.04501:52 129.04437:20 137.0258:29 197.06264:21 200.28311:24 209.91315:23 211.25833:18 224.27991:18 227.92529:21 235.24706:56 237.57782:25 240.36864:23 243.02454:19 256.07532:20 263.05658:16 265.11124:16 269.04462:25 270.03629:18 278.02875:21 283.03793:21 283.04782:46 283.06647:20 284.06049:17 287.04007:54 287.05869:149 288.0614:17 293.1199:65 295.04623:51 295.13086:16 297.06363:19 297.07755:20 297.08917:30 298.05304:18 298.97156:17 299.02466:60 299.05661:2659 300.01349:21 300.05331:410 300.06644:289 300.08328:40 300.21814:23 301.05222:17 302.0687:25 306.11746:21 311.04565:54 311.0593:126 312.88287:18 313.0603:37 313.07477:19 316.00369:44 321.073:16 322.79214:21 323.06604:18 324.06479:24 324.99362:28 325.01559:16 325.02783:18 325.05142:52 325.07529:262 326.0495:30 326.07077:40 326.10034:27 326.42673:16 327.03162:34 327.05551:16 327.07806:22 327.94067:22 328.04764:21 328.06647:17 329.0275:78 329.06583:3318 329.42072:17 329.64719:27 329.90103:18 330.00784:17 330.01849:23 330.06696:980 330.08591:112 331.06873:53 331.09402:16 331.46649:30 339.04993:16 339.08322:409 340.07074:76 340.09851:17 340.63864:20 341.03857:20 341.08392:23 341.11441:24 349.05942:30 349.07443:17 351.07513:20 352.01337:16 353.00076:17 353.01978:49 353.06775:1911 354.03055:39 354.06808:455 354.0856:64 355.069:36 355.08142:80 355.09894:25 356.07422:18 356.08664:17 365.02884:83 365.07281:206 366.01871:32 366.05338:68 366.0798:70 367.05936:17 367.08182:123 367.12997:16 368.06381:16 368.07553:22 368.09918:17 368.48987:20 370.052:37 373.28421:26 377.06467:386 377.07965:86 378.0705:155 378.09122:19 382.06888:16 383.0773:1240 384.07916:357 384.39255:24 385.06665:16 385.08041:49 385.09335:21 386.0632:16 386.07932:35 394.06519:16 394.99582:17 395.03265:17 395.07855:838 396.07471:207 396.99564:16 397.08133:20 397.72952:30 400.51401:19 407.9068:17 412.83148:16 413.07617:241 413.09338:436 413.16403:16 413.95096:56 414.01874:38 414.08966:343 415.09415:58 416.09393:44 425.45862:30 431.02066:34 431.06406:70 431.08469:410 431.1008:588 432.06125:27 432.08127:57 432.10022:271 432.12131:39 432.99292:18 433.0899:16 433.1076:36 434.1116:27 436.39438:26 447.08517:84 448.0932:20 448.11731:27 448.69193:21 449.02444:16 449.03638:65 449.07004:96 449.10767:4141 449.15894:17 450.03561:17 450.06317:68 450.11481:1043 451.03485:19 451.10028:104 451.11914:180 451.14325:16 452.10037:43 452.13394:23 472.60989:20 491.09662:39 493.68039:28 543.71289:18 566.02625:16 567.80078:31 575.12268:21 593.15417:49 593.91925:32 593.94971:20 594.15161:17 609.03314:16 609.12402:18 609.57538:18 609.92444:20 610.15887:18 611.02448:16 611.065:71 611.10394:112 611.1615:8457 611.20734:22	299.0566; C16H11O6; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O	449.10767; C21H21O11; 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(O)=C4			162.05383; C6H10O5; OCC1OCC(O)C(O)C1(O)	18.01596; H2O; O		
Flavone base + 3O, 1MeO, C-Hex-Hex_3073	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26920	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1635	OS_LeafStem_Pos	26920	4.43	625.1772	3.87	[M+H]+	Isoscoparin 2''-O-glucoside	Top hit was used by considering unique masses.	Annotated	3	Flavone C-glycosides-Flavone+3O+1MeO+1Me	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	625.17725:26920 626.1806:13068 627.18396:3132	64.21762:24 65.85297:20 69.03509:23 127.03385:31 127.04321:22 145.05106:47 145.05701:16 227.2368:33 301.0488:21 301.07217:41 301.08527:21 311.07599:16 313.04977:45 313.0712:839 313.29617:16 314.06937:155 314.08304:134 315.08539:21 321.08603:20 322.95795:18 324.04987:41 325.06412:24 325.92438:16 326.07104:24 326.08072:20 327.07065:16 337.07718:24 339.06293:21 339.07477:39 339.09363:86 340.07983:19 340.54153:18 342.05664:16 342.86682:17 343.08249:1400 343.16086:24 343.48087:16 344.08533:125 344.10416:50 345.08026:37 353.0506:30 353.10049:145 353.11987:56 354.08392:24 354.10202:59 361.9809:16 363.08075:32 363.09473:26 364.09207:24 366.05688:20 367.05829:125 367.08093:774 367.25595:17 368.07596:91 368.0946:236 368.11523:18 368.46002:18 369.10138:16 370.8374:17 378.56552:17 379.05914:16 379.08151:113 379.11514:16 380.08762:80 380.49878:17 381.0957:76 381.11264:50 391.04913:17 391.07788:139 391.09686:74 392.02634:18 392.06189:39 392.09363:16 397.02444:20 397.04755:39 397.0722:39 397.0939:248 397.1098:199 398.08429:27 398.1019:68 398.11621:18 398.15472:16 402.10315:49 409.06509:34 409.08472:128 409.09952:223 409.12756:19 409.36337:28 410.09259:33 410.12445:23 411.58334:20 412.08798:19 418.38885:30 419.49197:30 427.09625:440 427.1181:94 427.23816:20 427.99066:17 428.09265:19 428.10931:39 428.12711:29 428.24112:27 428.93829:18 429.11346:18 431.09946:16 445.08917:107 445.11304:355 445.15356:18 446.02072:16 446.11429:116 446.20212:36 447.11435:28 447.1319:54 448.11911:17 448.12939:45 463.04688:18 463.12332:1878 463.22836:25 464.12241:317 464.13693:226 464.16669:26 465.09732:25 465.13931:150 528.4726:24 554.92865:23 557.7937:18 590.1637:16 625.06598:32 625.09607:25 625.11786:87 625.18048:3754	313.0712; C17H13O6; COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C)=C(O)C=C2O1	343.08249; C18H15O7; O=C1C=C(OC2=CC(O)=C(C(O)=C12)COC)C=3C=CC(O)=C(OC)C=3			162.05383; C6H10O5; OCC1OCC(O)C(O)C1(O)	120.04083; C4H8O4; OCC(O)C(O)CO	18.01596; H2O; O	
Flavone base + 3O, C-Hex-AcetyldHex_3060	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6088	0	0	0	ZM_Leaf_Pos-1500	ZM_Leaf_Pos	6088	3.78	621.1827	5.08	[M+H]+	Vitexin 2''-O-rhamnoside-4'''-acetate	Top hit was used by considering unique masses	Annotated	3	Flavone C-glycosides-Flavone+3O+1Me	Flavone C-glycosides	29	C29H32O15	O=C(OC1C(O)C(O)C(OC1(C))OC2C(OC(CO)C(O)C2(O))C4=C(O)C=C(O)C=3C(=O)C=C(OC=34)C5=CC=C(O)C=C5)C	RJQUXMJLUPJNPG-UHFFFAOYNA-N	KNApSAcK=C00006293,NANPDB=NANPDB_3561,LipidMAPS=LMPK12110226,UNPD=UNPD191696	621.18274:6088 622.18609:1868 623.18945:861	69.03157:18 83.05696:18 189.07204:16 198.97626:17 199.0432:98 237.13545:19 251.01236:16 269.13083:22 299.05569:16 310.96875:28 311.04608:21 329.06729:16 330.05719:58 339.06488:20 352.05945:21 352.96921:16 353.03363:21 353.05386:45 353.07376:107 353.11502:16 354.05801:19 371.0885:16 379.07968:99 380.08298:16 396.07193:20 397.07751:54 397.0885:147 397.1171:37 398.1087:16 399.09351:19 415.10861:16 416.10992:16 416.12262:17 432.09814:27 433.10913:555 433.1398:74 433.2601:19 434.08856:20 434.11798:179 452.99643:23 603.18451:16 621.10101:18 621.18726:415		433.10913; C21H21O10; O=C1C=C(OC2=C1C(O)=CC(O)=C2C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4			188.0684; C8H12O5; CC1OC=C(O)C(O)C1OC(C)=O	18.00641; H2O; O		
Flavone base + 3O, C-Hex-CoumaroylHex_3251	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1857	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1793	OS_LeafStem_Pos	1857	3.27	741.2023	4.21	[M+H]+	Isovitexin 2''-(6'''-p-coumaroylglucoside)	Second hit was used by considering unique masses.	Annotated	3	Flavone C-glycosides-Flavone+3O+1Me	Flavone C-glycosides	36	C36H36O17	O=C(OCC5OC(OC4C(O)C(O)C(OC4(C=1C(O)=CC=2OC(=CC(=O)C=2(C=1(O)))C3=CC=C(O)C=C3))CO)C(O)C(O)C5(O))C=CC6=CC=C(O)C=C6	RECLDAGWBWVMCW-UHFFFAOYNA-N	HMDB=HMDB0038041,KNApSAcK=C00014080,FooDB=FDB001703;FDB017251,LipidMAPS=LMPK12110271,UNPD=UNPD106419	741.20227:1857 742.20562:1240 743.20898:342	61.13825:24 147.04077:152 165.05634:20 283.06128:58 314.04962:30 314.08133:21 337.06787:34 367.0712:24 367.08719:24 380.08691:23 387.31885:27 415.13022:16 433.1001:63 433.11224:39 433.13293:39 434.12958:24 545.92102:21 578.15472:16 725.47803:18 741.17535:40 741.20691:222	283.0547; C16H11O5; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O	147.04077; C9H7O2; O=CC=CC1=CC=C(O)C=C1			308.08960; C15H16O7; OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC=C(O)C1O	18.01596; H2O; O		
Flavone base + 4O, C-Hex-CoumaroylHex_3278	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9097	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1830	OS_LeafStem_Pos	9097	3.96	757.1997	3.81	[M+H]+	Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]	5th hit was used by considering unique masses.	Annotated	3	Flavone C-glycosides-Flavone+4O+1Me	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	757.19971:9097 758.20306:7281 759.20642:1988	147.0451:518 165.05902:55 169.60597:18 287.05261:86 288.05499:17 291.08984:22 299.03534:22 299.05515:36 300.04852:37 309.08902:38 309.10037:22 311.047:16 312.05896:23 313.069:18 329.06268:245 329.07654:100 330.06027:17 353.03558:24 353.06598:221 367.07562:16 377.06168:21 383.02969:17 383.07367:17 384.08472:18 384.10016:38 395.09116:36 396.07294:53 397.09787:21 413.09088:78 413.11035:21 431.07843:26 431.09064:38 432.08218:20 432.09854:23 433.09546:18 449.1066:136 449.12689:59 450.11584:127 450.30542:26 451.06567:20 577.16425:33 595.12537:54 596.1441:16 742.24182:16 756.18866:16 757.12311:16 757.15405:76 757.203:1309 757.2583:16	299.0566; C16H11O6; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O	147.0451; C9H7O2; O=CC=CC1=CC=C(O)C=C1			308.0964; C15H16O7; O=C(OCC1OCC(O)C(O)C1(O))C=CC2=CC=C(O)C=C2	162.05399; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavone base + 3O, C-Hex-FeruloylHex_3302	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4623	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1845	OS_LeafStem_Pos	4623	3.66	771.2099	4.21	[M+H]+	Isovitexin 2''-O-(6'''-feruloyl)glucoside	Top hit was used by considering unique masses.	Annotated	3	Flavone C-glycosides-Flavone+3O+1Me	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	771.2099:4623 772.21325:3770 773.21661:600	147.04193:67 177.04611:45 177.05386:73 177.06175:90 178.06343:50 195.05698:21 259.15344:25 271.04117:30 271.06897:16 283.06479:16 295.06375:21 313.0748:58 314.07147:16 321.09988:47 325.0603:20 337.06345:96 337.0777:22 339.1181:25 343.0809:22 344.08011:21 367.08307:16 379.08688:19 397.08768:73 398.08051:50 409.10233:19 433.06473:26 433.07751:30 433.11188:163 437.22192:17 445.04471:33 453.97736:19 463.11386:16 595.14508:16 652.14587:19 694.19879:20 753.21198:24 771.1344:19 771.17206:82 771.2085:620	283.0547; C16H11O5; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O	432.105646; C21H20O10; OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O			338.10016; C16H18O8; COC1=C(O)C=CC(C=CC(=O)OCC2OC=C(O)C(O)C2O)=C1			
Apigenin-6-C-glucoside-7-O-glucoside_2982	0	0	0	0	0	0	0	938	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9453	0	0	0	Apigenin-6-C-glucoside-7-O-glucoside	ZM_Leaf_Pos	9453	3.98	595.16575	3.52	[M+H]+	Apigenin-6-C-glucoside-7-O-glucoside	Standard confirmed	Validated	1	Flavone C,O-glycosides-Flavone+3O+1Me	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		97.02612:17 121.03014:26 127.04176:25 173.02319:29 197.25522:20 202.53087:27 215.31209:24 263.35934:18 267.05023:20 267.06494:18 271.0509:130 271.06284:113 271.07788:52 272.06488:60 277.74814:18 281.08047:21 282.08356:40 282.70215:19 282.80133:23 282.96347:17 282.99701:18 283.01862:24 283.035:210 283.05865:3234 284.00391:19 284.03134:21 284.0636:502 284.33685:20 285.06018:43 285.0719:107 285.10147:25 290.08804:17 295.03922:28 295.05719:118 295.0704:35 296.06384:111 297.03137:20 297.06808:58 305.07806:19 307.04688:26 307.06125:21 308.0592:22 309.03464:112 309.04745:29 309.07294:495 310.08408:41 311.06036:44 311.09833:18 313.021:28 313.04214:72 313.07016:2608 314.04807:72 314.07428:658 315.0816:50 323.03668:17 323.08911:294 323.10849:34 323.3533:18 324.08841:86 324.10437:33 325.02429:34 325.07108:42 326.10513:25 327.08023:37 333.00934:28 333.06726:30 334.05548:17 335.05258:33 335.47806:20 335.71262:20 337.01758:18 337.04095:122 337.07144:2395 337.81137:28 338.00909:22 338.05798:126 338.07434:506 338.73923:17 339.05469:38 339.07275:20 343.07669:19 349.06354:325 349.08145:160 350.07327:23 351.07489:85 351.09308:65 352.09433:29 354.05933:29 355.08215:32 355.09967:25 357.16156:30 358.67911:17 361.05292:59 361.07239:421 362.05869:17 362.08011:53 366.82108:27 367.00174:18 367.05612:119 367.07324:514 367.09024:750 367.14694:34 368.00885:25 368.05615:68 368.08188:399 368.10251:29 369.08115:24 369.38766:25 370.25525:20 372.35889:17 376.08762:17 378.98227:20 379.08203:1172 379.52386:19 380.07892:152 380.09537:76 380.6738:31 381.08731:96 384.6918:17 389.01392:17 397.03137:26 397.09247:1147 398.07761:37 398.0957:146 399.08997:45 415.05704:33 415.1019:1583 416.07297:41 416.10339:371 416.13495:71 417.073:24 417.11285:140 433.07327:29 433.11371:1264 433.32315:17 434.08377:34 434.11572:407 435.11688:18 436.4086:28 447.99164:31 449.63849:17 475.12881:334 476.11307:20 476.13022:69 477.18179:18 494.12109:42 499.12201:45 499.1427:25 500.12436:46 528.96234:21 529.0838:45 529.15991:27 530.12549:24 541.10431:20 541.14111:84 545.28937:23 559.13837:52 560.18774:17 562.13641:19 569.81995:24 577.10858:42 577.15668:1221 577.25653:17 578.14185:106 578.16699:192 579.13654:20 579.16638:57 583.84808:17 595.02588:43 595.04553:20 595.099:76 595.1673:5473	283.05865; C16H11O5; O=C1C=C(OC=2C=C(OC)C=C(O)C1=2)C3=CC=C(O)C=C3				162.0536; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Flavone base + 3O, C-Pen, C-Pen_2798	0	0	0	0	0	2257	3767	0	0	1748	1967	0	0	0	0	0	0	0	0	0	0	0	19193	0	0	0	0	1275	406	0	723	OS_LeafStem_Pos-1422	OS_LeafStem_Pos	19193	4.28	535.1453	3.89	[M+H]+	6-C-beta-D-Xylopyranosyl-8-C-alpha-L-arabinopyranosylapigenin	Second hit was used by considering unique masses.	Annotated	3	Flavone C,C-glycosides-Flavone+3O+2Me	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	535.14532:19193 536.14867:9154 537.15203:1823	121.02618:17 189.02515:16 199.03819:20 203.03349:16 213.02151:30 228.04289:16 235.36484:18 244.06641:18 246.04861:16 258.41281:21 266.05527:17 285.01996:17 294.09106:17 295.05933:57 295.06985:114 296.05591:38 298.05692:48 307.04291:22 307.05106:44 307.06729:60 308.04044:17 309.05777:17 309.07938:34 309.7796:73 310.10059:30 313.07312:38 315.37741:23 317.09918:19 320.06821:23 321.07422:93 321.09042:28 322.05612:16 322.07849:16 323.0473:20 323.08902:22 324.10138:16 325.06302:38 325.08817:60 326.07916:16 330.07803:17 331.36465:28 333.03699:20 333.06299:17 333.08047:18 335.06827:41 335.09421:47 335.10904:19 335.60794:28 336.05716:25 337.05975:84 337.09021:20 339.08395:74 340.09442:23 342.09741:21 345.08414:55 347.10239:20 348.06451:18 348.11511:16 349.06494:132 349.08084:64 349.29407:25 350.00412:16 350.06573:84 351.0719:50 351.10483:29 352.09451:18 354.12604:36 357.07471:27 361.05038:59 361.07294:86 362.05594:33 362.07925:69 363.08292:57 363.09909:33 364.08987:25 364.11328:23 365.05505:16 365.10965:17 367.10275:19 368.07999:57 370.0925:16 373.05484:19 373.08212:16 374.07495:17 375.06961:40 375.09906:20 376.08838:17 377.04922:19 379.06265:52 379.08441:268 380.08719:33 382.08862:17 382.10983:21 385.06125:21 387.04871:19 387.08679:20 390.07388:17 391.08185:235 391.11328:16 392.0162:17 392.07932:59 392.09946:75 393.0766:20 393.09003:60 395.06085:17 397.0766:33 397.09943:79 398.10175:33 399.12152:18 400.86731:21 403.0834:49 404.08939:64 405.10495:40 406.08334:20 407.26196:16 408.66888:20 409.05862:45 409.09424:105 409.11014:54 410.08533:66 410.10287:18 411.08279:22 415.07642:31 415.09335:111 416.12244:16 417.09662:101 418.09131:17 423.12692:23 427.08911:51 427.11621:164 428.10336:137 433.08749:266 433.11349:60 434.06519:23 434.08878:77 435.11932:16 443.02985:24 445.09915:67 445.11942:87 446.10217:39 446.12802:20 447.10602:20 447.21359:16 451.095:193 452.10132:21 452.12497:44 453.10779:20 463.09564:118 464.11417:27 464.12903:20 468.92709:33 469.01993:23 469.10968:386 469.14053:61 470.06653:17 470.1073:31 470.13287:35 470.15027:25 471.1189:24 476.97629:18 481.08524:73 481.10443:153 481.12595:199 482.10858:116 483.09781:39 483.11499:24 498.0264:16 499.1264:585 500.1178:52 500.14935:49 501.0769:17 501.12234:22 501.16757:18 502.125:35 511.4823:20 517.12:246 517.14178:253 517.1734:18 518.08051:18 518.14154:54 518.17352:16 535.14966:1780 535.19202:16 535.21631:20	295.0698; C17H11O5; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C(C)=C1O				18.01596; H2O; O			
Flavone base + 3O, C-Hex, C-Pen_2882	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7644	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1520	OS_LeafStem_Pos	7644	3.88	565.1548	3.41	[M+H]+	Corymboside	Second hit was used by considering unique masses.	Annotated	3	Flavone C,C-glycosides-Flavone+3O+2Me	Flavone C,C-glycosides	26	C26H28O14	O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3(O))C4OCC(O)C(O)C4(O))C5=CC=C(O)C=C5	OVMFOVNOXASTPA-UHFFFAOYNA-N	HMDB=HMDB0030803,KNApSAcK=C00006176;C00006185;C00006197;C00006381;C00006383;C00014028,ChEBI=CHEBI:75589,FooDB=FDB002645;FDB002745;FDB016461,NANPDB=NANPDB_1640;NANPDB_1870;NANPDB_1872;NANPDB_1907;NANPDB_2017;NANPDB_2456;NANPDB_5511,LipidMAPS=LMPK12110206;LMPK12110209;LMPK12110211;LMPK12110243;LMPK12110245;LMPK12110260,UNPD=UNPD153562;UNPD44714;UNPD47236;UNPD6269;UNPD77536;UNPD88518;UNPD99067	565.15479:7644 566.15814:3144 567.1615:832	121.02645:25 127.09214:32 271.06723:24 295.03232:16 295.06046:16 321.08002:36 329.08313:20 335.06793:17 335.0863:64 337.07251:54 349.08221:22 351.08466:17 361.08823:18 370.14386:20 373.07098:20 374.22092:23 377.04581:16 379.07645:42 380.08759:34 380.10046:57 386.09097:20 397.07675:16 397.09698:20 400.4812:17 403.07834:33 409.07339:16 409.09186:33 410.09717:18 411.10364:17 415.79837:22 416.09796:16 416.11438:20 419.07532:16 421.12042:35 422.1051:16 427.08704:59 427.10608:36 428.10373:39 433.0899:18 433.10229:42 439.06906:18 445.09366:52 445.12845:84 446.09836:18 451.09955:45 457.07825:20 457.12048:25 457.13528:16 470.10159:20 470.11542:28 475.10425:37 476.11511:16 481.10229:16 481.12939:16 482.10849:27 499.11856:17 499.13486:20 511.10181:57 511.14056:21 529.13336:24 529.45587:17 530.14368:17 547.1319:51 547.15991:17 548.14648:16 548.16077:17 565.1579:427	295.0698; C17H11O5; CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C(C)=C1O				18.01596; H2O; O	18.01596; H2O; O	18.01596; H2O; O	
Apigenin 6-C-glucoside 8-C-arabinoside_2883	0	0	0	0	0	143809	60899	0	0	52643	39408	0	0	0	0	0	0	0	0	0	0	0	20489	0	0	0	0	7133	5096	320	1283	NP-000004(11)	GG_LeafStem_Pos	143809	5.16	565.15518	3.55	[M+H]+	Apigenin 6-C-glucoside 8-C-arabinoside	Standard confirmed	Validated	1	Flavone C,C-glycosides-Flavone+3O+2Me	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		103.04012:27 121.02818:55 192.06245:56 203.03177:33 214.78952:33 223.18742:23 227.03006:33 234.61014:29 237.0374:32 253.04614:17 255.02464:26 255.04185:20 268.08249:23 273.04263:20 282.04968:21 282.49442:20 283.06183:36 286.57932:33 287.05377:20 294.04968:57 295.06189:398 296.0603:66 301.07849:35 304.79776:17 307.03143:41 307.05386:57 307.07428:148 308.06888:118 308.08121:38 309.06635:26 309.08493:26 312.133:22 312.95056:17 313.06155:18 314.05917:28 321.07208:212 322.0842:82 324.08362:43 325.05853:130 325.06857:131 325.08069:275 326.08441:49 329.07291:32 333.0621:24 333.0864:42 334.08267:115 335.08212:24 335.0947:19 335.10904:21 336.08109:29 336.09918:20 337.05994:155 337.07404:221 337.09009:30 338.06592:46 338.07867:60 338.09076:29 339.0582:28 339.07883:52 339.10641:21 340.08511:39 342.08307:21 345.07437:35 345.0986:27 345.69138:36 346.07608:19 347.09677:22 347.10742:23 349.03635:22 349.06995:228 349.08459:224 350.06992:65 350.08447:22 351.05118:18 351.08603:189 352.07761:20 354.06595:24 354.31134:23 355.07089:104 355.87042:27 356.03049:33 356.08618:28 359.09042:68 361.07196:155 361.10513:58 362.05496:18 362.0824:88 363.0733:204 363.08755:190 364.08899:49 365.08664:34 366.05554:20 367.02963:18 367.07147:35 367.08881:23 367.1954:30 368.0668:19 368.08612:25 370.11264:20 373.04977:26 373.0708:95 373.0885:28 373.11041:76 375.07175:69 376.08258:25 377.05643:55 377.07239:23 377.10919:25 379.04477:32 379.07275:438 379.09265:238 380.04126:27 380.07846:142 380.09332:71 381.08136:65 382.51669:46 385.07614:36 385.96036:22 386.04868:17 387.06152:18 387.08472:56 387.10703:35 389.07684:18 389.11136:21 391.07187:294 391.08688:436 392.08075:199 393.06876:18 393.09995:33 394.09454:27 397.08658:205 398.10013:45 399.07419:30 399.0896:74 401.1217:27 402.09668:37 403.0596:38 403.08511:67 404.09238:23 405.04807:17 405.06305:34 405.08627:18 405.53622:25 407.07053:65 407.10944:30 408.87692:20 409.00601:18 409.05994:45 409.08966:864 409.10208:394 410.08746:185 411.09494:76 411.49796:23 415.08044:140 415.11261:75 416.07269:61 417.03506:24 417.08841:22 418.09912:17 421.07455:97 421.10754:36 421.28079:17 422.10971:21 424.85422:17 427.09589:821 427.11536:231 427.17383:26 428.03833:20 428.08218:36 428.10638:292 428.12943:112 429.05246:17 429.10254:181 433.09189:125 434.10498:113 439.10056:122 440.00293:20 445.07019:37 445.10175:299 446.49976:25 447.13599:26 449.11655:21 451.11047:132 451.12772:24 452.10239:35 453.53436:21 457.04016:17 457.10297:244 457.11789:149 457.16861:18 458.08688:81 458.1301:41 459.09763:36 463.07849:28 463.10175:180 463.12595:49 464.0578:22 464.08917:27 464.11655:66 465.06317:24 469.1087:51 470.14148:52 470.72394:19 473.2547:21 475.10388:140 475.12244:65 476.11768:62 476.14905:29 477.12054:21 478.09116:17 481.08618:57 481.11511:324 482.06998:26 482.10895:125 482.13953:47 483.11984:52 484.12527:49 487.91074:21 493.01523:29 493.09976:118 493.11438:178 494.1105:22 495.10754:23 495.14374:17 499.10803:59 499.12433:138 499.13901:116 500.08932:28 500.11475:24 500.13544:130 501.12949:18 506.242:21 510.98593:30 511.06369:31 511.12497:760 511.99014:19 512.12793:215 513.10229:20 513.14838:17 529.1347:650 529.159:101 530.11444:57 530.13989:191 531.11603:17 531.1449:56 532.16791:22 547.14636:1059 548.07184:31 548.1416:308 548.17065:18 549.14832:52 549.24481:23 556.98712:22 562.8736:18 565.04694:20 565.10468:35 565.15521:4545	295.0619; C17H11O5; CC1=C(O)C(C)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1				18.01123; H2O; O			
Flavone base + 4O, C-Pen, C-Hex_2944	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8104	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1552	OS_LeafStem_Pos	8104	3.91	581.1509	3.19	[M+H]+	Isocarlinoside	8th hit was used by considering unique masses. Isomer of 2945	Annotated	3	Flavone C,C-glycosides-Flavone+4O+2Me	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	581.15088:8104 582.15423:4200 583.15759:1013	197.08986:24 232.06619:26 240.47191:21 310.05011:39 311.05966:51 313.09314:17 323.06134:39 324.06088:52 334.08731:50 339.55551:21 341.06445:28 343.08621:16 353.05051:23 353.07101:25 355.07599:17 358.73059:41 361.0625:23 365.04675:27 365.0723:25 366.07739:36 368.07663:18 371.08099:60 393.099:16 395.06775:25 395.08536:19 396.07901:22 398.10144:23 407.06818:19 408.07312:27 413.06848:17 413.10001:83 414.10489:27 426.09174:25 427.08926:16 428.08478:18 431.07379:16 431.09497:17 443.03476:17 443.06638:37 443.10019:23 443.12961:16 461.0954:18 461.12521:16 467.09:17 468.09009:58 473.10242:22 473.57788:17 474.10379:19 477.84863:25 485.11224:67 497.11157:68 498.10849:48 509.10239:16 515.08459:24 527.12054:50 530.14368:19 545.08331:23 545.10352:16 545.13611:58 546.09741:36 546.13586:17 563.14581:65 564.16296:19 566.17657:22 580.13068:27 581.14893:466	311.0597; C17H14O6; CC1=C(O)C(C)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1	413.10001; C18H21O11; O=C1C=COC=2C1=C(O)C(=C(O)C=2COC(CO)CO)C3OCC(O)C(O)C3(O)			18.01596; H2O; O			
Flavone base + 4O, C-Pen, C-Hex_2945	0	0	0	0	0	18442	684	0	0	2899	0	0	0	0	0	0	0	0	0	0	0	0	45669	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1551	OS_LeafStem_Pos	45669	4.66	581.1505	3.35	[M+H]+	Neocarlinoside	Top hit was used by considering unique masses.	Annotated	3	Flavone C,C-glycosides-Flavone+4O+2Me	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	581.15051:45669 582.15386:16120 583.15722:4026	139.02522:27 206.52986:16 227.04037:18 251.04422:20 264.06442:26 272.979:22 292.0318:22 297.29358:22 300.05142:16 307.0578:20 311.04993:53 311.06284:36 311.19849:16 312.0383:20 312.05872:30 318.33246:39 323.03967:36 323.05078:45 323.06592:72 323.08441:21 324.05362:77 328.05246:80 329.05969:18 334.0722:16 336.09924:20 337.06662:41 338.07123:16 340.03824:16 340.09851:24 341.06894:166 342.0676:17 342.07889:16 349.05157:22 349.08618:72 351.05801:22 351.07019:21 351.10181:45 352.04758:20 353.05957:36 353.07266:60 353.08569:35 354.0238:24 355.11456:16 362.07458:28 363.10284:20 365.05469:69 365.08307:62 366.67538:28 366.96094:42 367.06177:34 367.08374:52 369.07227:18 369.39496:18 371.04245:29 371.07739:16 371.09897:20 371.15787:28 375.57703:16 377.05844:38 377.0733:19 379.08438:29 380.0614:30 380.08362:21 381.07712:34 381.09039:18 382.06812:23 383.08044:98 384.05927:24 389.06415:21 391.01547:21 391.08109:38 391.10959:19 395.03476:30 395.07092:386 395.09125:133 396.05603:34 396.07291:65 396.08682:36 397.05847:26 397.08875:20 400.77176:16 401.06299:19 403.03659:45 403.0816:19 404.07703:20 407.05743:44 407.08405:59 409.07773:32 411.04669:22 412.97101:20 413.07806:261 413.10144:94 413.19116:20 414.07397:34 414.09732:22 414.11008:23 414.5004:17 415.10483:16 417.10422:20 418.10764:46 419.07086:19 419.08646:53 420.08191:46 421.10114:44 425.07373:71 425.09201:122 426.07657:47 426.09329:59 427.08041:17 431.07532:82 431.0947:145 432.06845:31 432.09683:25 432.37039:17 434.06143:16 435.10657:26 437.06839:37 437.09305:23 438.07837:48 438.09558:17 443.07391:32 443.09625:42 443.11929:20 444.10379:17 444.12082:16 449.09647:49 450.0954:18 450.94333:17 455.05908:19 455.09949:76 457.11215:18 461.09653:156 461.12308:30 462.10858:47 463.1022:20 463.1225:17 467.08719:65 467.1055:55 467.15161:17 467.23291:18 469.65817:83 473.0871:21 473.11438:197 474.08963:31 474.12576:16 479.09103:35 479.11176:17 480.08838:28 485.09195:27 485.11816:88 486.11285:29 486.12964:20 491.09595:44 493.11566:16 497.10757:239 498.10852:16 500.09274:16 508.29016:17 508.5199:47 509.06558:16 509.10107:58 509.11603:40 509.13397:20 510.11194:65 515.13184:59 516.11224:44 516.14917:21 517.1087:18 517.15869:16 518.12341:18 527.08997:16 527.1181:121 527.14429:64 528.11487:32 529.12933:25 530.33698:16 540.95044:22 545.09393:34 545.14008:249 546.13385:93 547.12799:33 547.14948:32 555.3053:29 561.13892:17 563.11261:66 563.14209:472 563.26422:21 564.13245:97 564.17084:56 565.07721:22 579.13422:26 580.12427:32 580.14905:35 580.17365:24 581.08783:42 581.15192:2719	395.07092; C17H15O11; O=C1C=COC=2C1=C(O)C(=C(O)C=2C3OCC(O)C(O)C3(O))C(O)C(O)CO				18.01596; H2O; O			
Vicenin 2_2984	0	0	0	0	0	34527	9214	0	0	75214	21880	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5775	5622	0	1719	NP-000002(10)	GU_LeafStem_Pos	75214	4.88	595.16575	3.3	[M+H]+	Vicenin 2	Standard confirmed	Validated	1	Flavone C,C-glycosides-Flavone+3O+2Me	Flavone C,C-glycosides	27	C27H30O15	O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(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		121.08922:17 203.03812:18 241.05083:22 269.04419:25 294.05127:59 294.98788:38 295.03775:32 295.05157:125 295.06238:164 296.06229:116 296.07687:26 297.09702:25 307.06534:105 308.06226:49 308.0751:41 309.05521:25 309.06799:28 313.07562:25 314.07556:48 317.09488:17 319.0611:39 321.07074:101 321.09119:55 321.48444:41 322.07782:18 325.04086:63 325.06293:254 325.0769:298 326.0722:92 328.07974:29 328.09091:29 333.08337:19 335.05524:22 335.08368:42 335.10562:21 337.06824:562 337.08075:181 339.09201:23 347.05188:25 347.09323:38 347.11288:17 348.0799:24 348.29474:18 348.78088:35 349.05875:44 349.07486:124 350.06952:44 350.08517:46 350.11191:19 351.05048:24 351.10043:35 352.07208:18 352.08698:35 355.06714:61 355.07602:124 356.09326:59 361.05493:49 361.06818:56 361.1011:28 361.1207:52 361.28827:25 361.84286:18 363.0834:83 364.10159:17 364.82315:18 365.10544:50 365.12012:18 371.07281:27 373.06415:70 373.54831:17 375.04648:25 375.09229:79 376.07455:27 376.09637:18 377.0997:38 377.11429:24 379.02094:18 379.04413:43 379.07947:194 379.09601:152 379.25378:24 380.07861:100 380.09198:42 381.10828:29 382.05957:27 382.07565:17 384.98306:26 385.06482:24 387.07791:33 388.07495:31 391.05487:24 391.07156:137 391.086:152 391.10312:24 392.07309:54 392.08829:18 393.08972:21 395.0611:24 399.07242:18 401.08405:20 401.10297:20 403.02139:17 403.07022:225 409.06235:22 409.09119:211 409.11652:85 409.12787:29 410.0903:74 411.11594:30 415.06183:20 415.11252:18 417.09149:41 418.11258:23 420.11905:31 420.13168:21 421.03369:17 421.06042:35 421.08533:174 421.10632:41 421.98767:17 427.05856:49 427.09482:62 427.11108:60 428.08698:58 428.11688:30 429.10321:29 433.08203:34 433.11047:27 437.81055:18 439.06223:20 439.08423:51 439.10355:183 439.12329:41 440.04959:17 440.11191:20 445.08292:33 445.09775:26 446.0929:37 451.09363:36 457.07166:36 457.10486:340 457.12274:420 458.07312:38 458.10318:132 458.12759:107 458.14194:32 459.10837:30 459.1344:42 460.11261:20 463.11115:44 469.06122:26 471.11566:22 471.13791:25 473.88651:31 475.09003:27 475.11374:140 475.13397:180 476.11057:45 476.13852:46 477.11258:17 481.01367:28 481.07654:73 481.10641:223 481.15268:17 481.43896:18 481.66434:21 482.05176:21 482.12161:39 483.05774:17 483.13049:32 483.14444:30 487.11368:73 494.12051:21 495.13885:18 499.11755:65 499.13507:38 500.10733:36 501.11774:30 505.10519:64 511.08853:20 511.1116:20 511.13559:114 512.10693:21 512.12537:17 512.14825:23 523.11163:61 523.12555:239 524.14215:30 529.12012:92 529.14471:32 530.11151:50 530.13324:27 541.13458:95 541.93329:25 542.14447:55 543.13696:54 543.15845:30 559.11993:45 559.15723:169 559.19403:27 560.14417:73 560.54352:17 561.10071:39 561.32581:20 576.19751:19 577.11731:73 577.13934:314 577.17072:327 578.11987:38 578.14148:20 578.16614:46 578.18945:38 579.17969:103 579.20251:20 580.15582:37 584.63708:17 585.92401:17 589.8186:17 595.16144:2593 595.2713:18 595.32111:25	295.0624; C7H11O5; CC1=C(O)C(C)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1				18.01123; H2O; O	30.0093; CH2O; CO		
Luteolin 6-C-glucoside 8-C-arabinoside_3036	0	0	0	0	0	2640	0	357	0	3680	0	0	0	0	909	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NP-006989(12)	GU_LeafStem_Pos	3680	3.57	611.16066	3.1	[M+H]+	Luteolin 6-C-glucoside 8-C-arabinoside	Standard confirmed, RT is correct, but the ion abundances do not make sence	Validated	1	Flavone C,C-glycosides-Flavone+4O+2Me	Flavone C,C-glycosides	27	C27H30O16	O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(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		58.52699:18 109.02348:20 137.02487:27 188.39813:21 218.85333:39 219.03302:18 249.74606:17 257.03229:19 257.05057:20 267.07199:28 278.92831:17 280.35507:17 283.03864:29 283.06311:53 284.53091:21 293.29077:21 294.04803:22 296.06406:20 302.0737:39 309.03345:37 309.90674:18 310.03897:17 310.04984:29 311.01651:17 311.03787:57 311.05719:64 311.07089:25 312.06015:27 312.08069:27 313.05508:25 314.0658:32 323.01422:34 323.0235:60 323.04681:121 323.05682:409 324.05188:69 324.06534:50 325.05963:119 329.07877:57 329.54318:18 330.06839:41 334.09344:28 335.05325:39 337.01465:23 337.073:129 338.03757:25 339.04257:24 340.06631:26 341.06412:942 342.06485:171 342.09399:17 343.07327:74 343.08514:28 344.06888:19 347.04623:31 348.056:20 349.06613:26 349.08698:29 351.06821:47 351.08914:62 352.05881:45 352.09918:39 353.02689:39 353.0531:105 353.06866:537 354.0607:111 355.06363:19 355.0867:21 359.09863:30 360.07108:29 363.08594:157 364.03827:22 364.07812:26 364.40002:18 365.05493:171 365.07019:339 366.06128:106 366.10977:17 366.6066:23 367.05786:49 367.08566:125 367.11633:31 368.09943:24 368.12677:34 369.05594:66 370.08951:23 370.58289:17 371.03662:22 371.0556:19 371.07321:161 371.08981:109 371.52191:18 372.08365:45 372.0947:51 376.03967:18 377.04941:64 377.08124:84 377.10764:40 378.07062:47 379.06165:50 379.0769:69 379.09637:57 381.06674:17 381.09778:169 381.11459:25 382.10635:17 384.0831:29 387.07431:29 389.05298:17 389.06198:47 389.08276:20 389.75766:33 391.0332:19 391.05701:50 391.07181:78 391.0871:64 392.0899:26 393.0506:20 393.06497:53 394.03528:24 394.05997:24 394.32602:21 395.05814:173 395.07538:744 396.02219:26 396.06396:85 396.07779:52 397.08588:20 397.61563:19 401.06097:20 404.07645:47 404.94064:24 405.0921:18 407.05887:94 407.07233:395 408.02036:20 408.0817:127 408.80582:20 410.08734:49 410.10406:23 413.07776:54 417.04373:35 417.10803:24 419.07285:394 419.09296:164 419.64401:19 420.07584:35 420.08899:47 421.08173:27 422.0932:20 425.04443:18 425.07733:346 425.103:229 425.98956:33 426.07431:72 426.10046:83 431.06763:28 431.08493:67 431.11298:18 432.08408:66 433.10538:20 435.06631:48 437.07983:370 437.10284:174 438.07153:83 438.09485:112 439.09583:17 440.104:20 443.03238:19 443.05746:47 443.08209:324 443.10577:416 443.11957:120 444.08139:60 444.10986:75 444.99054:26 445.05658:24 445.08777:38 446.09888:28 446.11292:19 447.13339:21 448.10416:18 449.07874:131 452.07748:46 453.08859:31 455.0477:27 455.08725:229 455.10385:264 456.06866:34 456.0957:24 456.11124:46 456.12912:30 461.09149:90 461.11877:50 462.06061:18 462.07849:86 462.09433:37 462.13394:21 463.09476:40 463.25931:26 465.11957:20 467.07599:23 467.09735:39 471.06927:22 471.11203:75 472.07385:17 472.10242:29 472.11554:29 473.05569:26 473.07343:50 473.10825:1066 473.23077:38 474.08679:75 474.11325:280 474.13116:139 475.09753:23 476.11691:20 477.10257:20 479.09067:66 479.12314:37 480.09219:17 485.09991:52 487.0896:21 489.11237:34 490.12881:23 491.05368:27 491.09134:65 491.11746:515 491.14893:25 492.10294:45 492.12579:45 492.14285:27 493.04636:22 496.98773:18 497.06122:46 497.09592:272 497.13016:75 498.10233:21 498.12482:113 502.0701:22 503.07141:82 503.0932:26 503.12909:26 504.08466:38 509.10571:56 510.10696:28 510.64798:24 515.09204:24 515.1228:244 516.11322:88 516.13354:88 517.13007:41 521.11597:43 522.09052:17 522.10443:43 522.12579:20 523.10205:32 527.11389:199 527.13562:76 528.11176:104 528.12561:40 528.14392:24 528.75549:17 529.15057:19 533.29614:28 534.62024:17 537.08789:22 539.04907:22 539.08813:50 539.11359:152 539.1449:65 540.03705:25 540.10645:67 540.12976:74 541.1073:21 542.13593:17 544.14111:46 545.10974:52 545.13281:190 545.15479:75 546.12646:49 548.11615:26 556.09833:22 556.48035:22 557.12244:521 557.15936:33 557.41589:60 558.1178:27 558.13947:145 559.15521:55 563.38361:25 568.5882:17 573.11029:25 575.07758:29 575.10596:58 575.14569:415 576.09625:42 576.11694:22 576.14478:67 577.11444:17 577.17133:24 585.98474:20 591.08051:51 593.07745:29 593.14478:1129 593.98608:24 594.11884:78 594.15857:154 595.14844:58 595.17859:109 596.15894:18 597.16388:31 602.56702:17 602.96649:20 608.37482:20 609.13751:89 609.17053:31 609.26001:28 610.13672:73 610.1709:20 610.90601:24 611.02887:51 611.06934:95 611.09863:84 611.16113:4498 611.17749:1389 611.22101:61					18.01123; H2O; O			
Flavone base + 3O, O-HexA, C-Hex, C-Hex_3301	0	0	0	0	0	13330	0	0	0	3757	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-3261	GG_LeafStem_Pos	13330	4.12	771.1978	4.68	[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, identified by negative	Annotated	3	Flavone C,C,O-glycosides-Flavone+3O+2Me	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	771.19781:13330 772.20116:7833 773.20452:2366	92.18026:25 95.05357:24 107.05473:17 147.05147:19 149.06494:20 149.72108:17 154.8289:20 166.09799:26 193.04745:64 197.75327:23 206.05083:19 216.07913:24 217.0486:129 234.26102:19 235.06363:21 241.04637:23 241.05797:41 251.09459:67 253.26358:27 257.08139:17 259.05853:105 259.06833:62 260.0567:22 274.09708:22 278.07489:22 283.06183:91 283.07565:17 284.0574:37 287.05328:18 301.04855:17 301.07281:83 301.31589:18 304.79828:20 315.10333:37 317.09149:17 318.69983:18 323.09207:17 324.08401:43 325.05164:24 325.07373:39 325.29248:21 326.06839:41 328.04736:20 338.10422:22 338.11874:44 339.08389:21 341.10126:72 342.08878:17 343.07312:51 343.08478:21 344.08878:21 350.20065:27 354.09918:20 359.10706:57 363.05667:43 365.08112:35 365.09698:74 366.10391:43 367.0733:58 367.09262:17 368.09708:33 375.06146:35 379.10245:18 379.12381:17 381.1185:48 383.08636:32 383.10596:131 384.10822:20 384.12256:20 389.08936:17 389.1033:34 389.12158:19 391.09775:17 397.11835:25 398.14246:19 405.08749:59 407.11307:204 419.77081:39 425.1322:20 425.14526:24 426.1131:18 427.12192:28 429.08521:62 431.10458:24 431.12314:75 435.11823:26 443.7012:17 445.125:19 447.07858:20 449.11511:70 449.13177:17 449.23145:21 450.10803:36 450.13739:23 453.1431:28 455.1264:18 459.11725:17 464.99796:19 465.10333:23 473.09457:20 473.12314:41 490.11969:42 491.13785:22 505.10345:19 505.12616:17 510.16116:29 511.08572:20 511.11462:76 511.13712:20 517.14075:26 525.13879:18 529.11688:34 529.14252:64 529.17664:18 530.10724:54 530.16248:18 533.09253:17 533.12085:19 535.15802:27 547.10852:28 547.13757:90 547.16858:36 548.13049:78 549.15723:17 551.1145:23 551.17676:23 553.14032:41 559.12817:24 565.15381:105 566.16467:42 567.18304:23 569.11676:18 571.13898:57 571.16754:22 572.16119:40 577.12732:20 577.14551:21 583.16241:17 595.13525:91 596.10114:19 596.14752:35 613.09888:45 613.14789:88 614.13611:17 614.1817:25 650.15643:20 663.13:21 681.14166:24 682.13812:17 699.15796:17 700.1521:45 717.12439:24 717.16644:109 717.20349:22 718.15704:20 735.17163:107 735.20221:44 735.22443:21 736.06812:19 736.09027:21 736.16962:18 736.19373:74 738.17853:40 753.14838:24 753.19135:91 754.19421:83 771.09515:17 771.20453:839					18.01123; H2O; O			
Flavanone base + 2O_1115	0	0	0	0	0	0	8227	0	0	1823	2409	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-891	GG_Root_Pos	8227	3.92	257.0814	5.31	[M+H]+	Liquiritigenin	Structure was suggested by considering unique masses	Annotated	3	Flavanone O-glycosides-Flavanone+3O	Flavanone O-glycosides	15	C15H12O4	O=C2C=3C=CC(O)=CC=3(OC(C1=CC=C(O)C=C1)C2)	FURUXTVZLHCCNA-UHFFFAOYSA-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	257.08136:8227 258.08471:1575 259.08807:340	119.04737:48 137.02336:227 138.02908:20 147.04254:116 147.05327:59 148.04721:24 159.08273:22 163.04451:23 168.06371:22 211.07527:29 212.08537:20 239.07597:60 242.05154:20 257.08246:744	257.0814; C15H13O4		137.0234; C7H5O3; OC1=CC(O)=C(C=O)C=C1					
Naringenin_1240	0	0	0	0	0	40171	0	0	0	1987	0	0	0	5705	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Naringenin	GG_LeafStem_Pos	40171	4.6	273.07575	5.95	[M+H]+	Naringenin	Standard confirmed	Validated	1	Flavanone O-glycosides-Flavanone+3O	Flavanone O-glycosides	15	C15H12O5	OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O	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		67.01393:17 67.02012:18 68.95403:35 68.99469:20 79.01549:21 91.04803:55 91.05454:193 92.05991:33 92.50246:17 95.04691:23 97.03178:30 107.03867:31 107.04964:84 107.05824:45 111.0043:23 111.01067:61 113.05816:43 119.04788:888 119.75818:20 120.04624:41 120.05067:111 121.05808:50 123.03745:26 123.04546:104 125.02003:21 125.02849:18 129.06789:42 129.2099:21 142.25076:52 147.01007:45 147.02657:77 147.04248:3422 148.04262:235 148.05211:143 149.09712:28 149.51154:18 151.03427:37 151.04672:27 152.98123:17 153.01683:5937 153.07471:21 153.48018:17 154.02014:408 155.03404:76 155.13289:18 156.02797:17 156.39819:21 158.17786:22 158.58418:23 159.0381:30 165.06833:41 165.95326:18 167.0403:22 171.05005:31 172.757:25 179.0274:33 180.03481:24 186.82944:26 189.05367:45 189.06143:105 189.06969:25 190.04807:23 190.06084:18 191.02489:33 194.33681:42 227.56743:33 231.06647:27 232.07262:25 237.05342:21 237.75233:69 251.28137:17 255.05107:26 255.06767:22 256.0553:20 260.30103:27 271.17056:19 272.18561:17 272.79974:30 272.86145:27 273.01849:32 273.03494:54 273.04523:50 273.0759:9518 273.12161:74	273.0759; C15H13O5; O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC=C(O)C=C1)C2)							
Eriodictyol_1424	0	0	0	0	0	6354	0	0	0	975	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Eriodictyol	GG_LeafStem_Pos	6354	3.8	289.07066	5.35	[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		55.01845:30 60.27408:17 67.01676:22 67.02348:21 68.99434:36 69.02836:44 69.03378:61 89.03378:45 89.03944:142 93.02878:26 94.70054:18 97.0257:43 97.03519:34 107.02757:20 107.03785:23 107.04638:87 108.05535:20 111.00146:25 111.00578:72 111.03067:25 111.04211:21 112.01024:27 114.6497:40 117.01665:20 117.02611:74 117.03371:354 117.6545:18 118.00486:22 119.0429:39 121.70365:22 122.55789:24 123.04682:96 125.05258:33 126.03442:35 126.76325:18 131.04518:17 135.04079:322 135.04608:174 135.05765:36 135.30524:17 136.05371:73 136.23157:38 137.02217:31 137.05682:48 139.03531:59 144.95364:25 145.0275:639 145.04242:30 146.0296:38 147.03445:28 151.03683:57 151.0428:37 152.98691:30 153.0174:4041 154.00629:82 154.0215:431 155.01653:73 155.04431:28 155.41151:22 161.56734:18 162.9883:24 163.02008:39 163.03827:2855 164.03842:412 164.18738:17 164.89055:26 165.03282:27 165.04034:51 165.04837:29 169.06268:23 171.18976:23 173.05055:32 177.05594:32 179.02641:88 179.03714:171 179.05183:20 180.03796:45 181.25032:23 182.02806:22 187.01166:25 187.02876:61 187.04282:119 188.83633:20 189.03391:18 190.02626:25 198.06067:30 205.03989:25 205.05037:17 207.03061:22 221.32275:32 243.05977:20 247.05338:20 247.06978:18 253.05344:17 253.7294:28 271.05872:100 272.04401:28 273.41101:26 287.04407:151 287.06168:44 287.10468:17 288.04245:18 288.05801:27 288.21884:21 288.80261:30 288.91385:17 289.01782:23 289.06808:7869 289.1098:54	289.07066; C15H13O6	163.03827; C9H7O3; O=CCCC=1C=CC(O)=C(O)C=1	153.0174; C7H5O4; O=CC=1C(O)=CC(O)=CC=1(O)		136.05068; C8H8O2; OC=1C=CC(=CC=1(O))CC	126.02981; C6H6O3; OC=1C=C(O)C=C(O)C=1		
Flavanone base + 6O_1706	0	0	0	0	0	19218	0	0	0	6717	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-1456	GG_LeafStem_Pos	19218	4.28	321.0615	3.65	[M+H]+	trans-3,3',4',5,5',7-Hexahydroxyflavanone	Top hit was used by considering unique masses, identified by negative	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	321.06149:19218 322.06484:5441 323.0682:1040	76.97361:17 90.25761:17 109.0277:40 115.05606:17 121.02879:80 127.03907:26 127.37576:20 128.06953:17 139.03769:144 139.04831:27 140.03577:39 140.04541:19 145.06534:23 147.04752:18 149.02397:610 149.03578:30 150.02373:49 150.03461:44 151.04135:17 152.03189:18 153.01837:625 155.02298:22 155.05354:20 163.03436:21 166.02463:38 167.03183:39 173.06041:43 173.07216:45 177.02094:18 179.03191:18 183.03854:20 193.05392:17 194.9906:20 195.00366:17 195.02744:247 200.04811:25 201.05553:37 214.02296:20 219.02104:25 219.03229:18 219.04195:25 220.03598:23 229.00798:19 229.05144:165 239.03078:20 240.14154:18 247.02759:22 247.063:79 247.07822:26 248.0643:20 257.04117:59 261.02362:18 261.0426:20 262.0296:18 274.02396:18 275.05542:305 275.07321:56 275.24475:18 276.05716:37 303.03992:93 303.05145:206 304.05057:18 304.06931:24 321.06314:733								
Flavanone base +2O, 1MeO_1408	0	0	0	0	0	0	5451	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_Pos-1191	GG_Root_Pos	5451	3.74	287.0922	5.15	[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	287.09219:5451 288.09554:1166 289.0989:277	93.03307:17 107.04939:45 121.02845:21 121.03358:17 126.60931:31 129.03175:43 139.03447:19 150.02272:20 150.02899:18 151.03836:21 167.03262:19 169.06209:29 184.05943:22 193.04524:79 213.06429:21 241.04388:27 241.08838:21 242.04143:69 242.06052:127 243.0806:21 245.07439:54 246.08574:20 270.04324:30 270.06125:26 271.0564:24 271.06967:19 278.72705:18 285.0592:26 285.07925:64 286.07422:61 286.08862:15 287.06589:55 287.08841:298 287.10202:130	287.0922; C16H15O5							
Sakuranetin_1407	0	0	0	0	0	7057	0	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_Pos	7057	3.85	287.0914	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		53.03491:29 55.05187:23 65.03543:31 65.04372:39 66.04705:36 66.65204:23 67.01853:167 67.05291:25 77.04142:21 79.0174:28 81.06863:18 83.01065:33 91.05169:271 91.05923:116 92.05861:52 94.03834:45 95.05056:81 96.02253:86 96.05027:17 97.025:23 99.03944:15 99.04629:60 106.55435:45 107.04619:122 107.05416:34 109.06562:17 111.04248:326 112.04971:21 114.80871:34 118.55386:28 119.02991:39 119.04813:1388 119.06516:18 120.0439:23 120.05378:35 121.02952:32 121.05449:21 123.00953:27 123.04234:278 124.01369:20 125.01736:35 132.99947:24 137.05637:46 138.0267:42 139.03789:41 147.01903:28 147.04451:5163 148.02806:18 148.03519:61 148.04791:552 149.04395:39 152.00061:40 152.01053:95 153.01791:18 158.07195:21 163.85419:25 165.05589:157 165.07494:31 166.44803:17 166.71275:18 166.77824:17 166.87851:20 166.98082:18 167.00026:17 167.03389:10336 168.03722:1161 169.0412:140 169.06046:54 169.74281:21 169.76492:18 170.7487:28 171.0679:19 178.07518:17 179.21832:19 181.06602:149 183.52948:26 184.05872:28 186.00294:18 187.17624:20 189.04861:39 189.06058:61 190.04994:47 192.00037:18 193.04027:43 193.04739:47 195.75079:20 197.05789:20 197.06822:32 198.07076:19 202.06599:20 208.05388:17 210.054:20 211.03806:24 227.0665:25 227.07985:21 239.06606:20 242.05727:30 245.08917:54 254.05156:24 254.06052:29 269.07724:20 269.09128:83 270.09052:20 280.54819:18 285.0834:66 286.09207:25 286.76599:24 287.05417:98 287.09332:18208 287.14273:234 287.18567:17	287.0914; C16H15O5	147.04451; C9H7O2; O=CCCC=1C=CC(O)=CC=1	167.03389; C8H7O4; O=CC=1C(O)=CC(O)=CC=1(OC)		120.05943; C8H8O; OC=1C=CC(C=C)=CC=1			
Flavanone base + 3O, 1MeO_1576	0	0	0	0	0	30762	0	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_Pos-1250	GG_LeafStem_Pos	30762	4.49	303.0867	6.04	[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	303.08673:30762 304.09008:6315 305.09344:1078	93.03244:53 97.02725:35 117.03029:49 117.04243:28 118.02842:21 118.03655:25 123.04311:20 124.05551:24 131.04807:27 145.02542:213 146.03769:23 149.05829:21 151.03088:20 151.04195:25 151.08347:22 152.99603:20 153.00909:124 153.0192:640 153.03223:30 154.02077:55 154.03429:25 177.00476:22 177.05521:425 179.02803:25 179.03761:24 183.05522:18 191.05246:29 250.10646:24 259.0636:21 270.03949:19 286.05106:17 302.07181:28 302.08234:17 302.73013:33 303.08615:1580	303.0867; C16H15O6; O=C2C3=C(O)C=C(O)C=C3(OC(C=1C=CC(OC)=C(O)C=1)C2)	177.05521; C10H9O3; O=CCCC=1C=CC(OC)=C(O)C=1	153.0192; C7H5O4; O=CC1=C(O)C=C(O)C=C1(O)	145.02542; C9H5O2; O=CCCC=1C=CC=C(O)C=1				
Naringenin-7-O-glucoside_2366	0	0	0	0	0	1128	0	399	0	1279	0	0	0	2642	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Naringenin-7-O-glucoside	LE_Ripe_Pos	2642	3.42	435.12857	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		85.0276:33 119.04698:58 145.05753:18 147.04297:515 148.04906:20 151.02693:37 152.98853:22 153.00275:50 153.01886:1476 154.01892:123 155.02089:17 157.22789:28 162.98724:18 179.03052:33 206.20244:27 231.06873:29 236.9532:17 271.68549:17 271.92831:17 273.02652:20 273.07571:4242 273.12836:18 274.05029:43 274.06671:127 274.08105:433 274.10559:40 275.07639:118 277.68442:17 285.06525:42 315.09293:20 339.07465:19 381.10043:33 399.11563:23 400.10605:25 435.01822:21 435.09811:20 435.12787:125 435.14435:109	273.07571; C15H13O5; O=C2C3=C(O)C=C(O)C=C3(OC(C1=CC=C(O)C=C1)C2)				162.0522; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Isookanin-7-O-glucoside_2452	0	0	0	0	0	1365	0	0	0	2215	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	isookanin-7-O-glucoside	GU_LeafStem_Pos	2215	3.35	451.12349	3.47	[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		125.02897:35 145.02838:22 153.01326:100 153.02466:25 163.03853:169 164.04269:20 179.03232:41 225.05167:43 235.03423:25 236.88319:49 253.0524:21 271.05157:30 271.06387:28 271.07568:25 272.06009:22 274.04031:37 288.04678:22 288.0564:16 289.04694:68 289.0694:1132 290.06375:46 290.07928:210 291.07971:20 291.09344:17 451.1022:50 451.13385:25	289.0694; C15H13O6; O=C2C=3C=CC(O)=C(O)C=3(OC(C1=CC=C(O)C(O)=C1)C2)	163.03853; C9H7O3; O=C1C=2C=CC=C(O)C=2(OCC1)			162.05409; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Flavanone base + 5O_1585	0	0	0	0	0	4907	0	0	0	2716	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-1275	GG_LeafStem_Pos	4907	3.69	305.0652	4.27	[M+H]+	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one	Annotated in negative	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	305.06516:4907 306.06851:1682 307.07187:314	110.03288:17 111.04179:17 123.0304:18 123.04446:51 124.04413:21 125.05154:22 127.04369:18 149.02615:189 149.03078:81 150.03406:20 153.01152:17 153.01927:25 154.02066:28 163.01379:17 175.03682:17 175.07346:24 203.02252:23 229.05086:19 230.05908:27 231.05968:45 241.05447:20 258.05606:18 260.05933:24 265.01642:51 267.54199:25 287.0596:28 288.0517:23 303.0509:116 304.0563:20 305.0672:190	305.0652; C15H113O7							
Flavanone base + 3O, C-Hex_2364	0	0	386	0	0	0	0	0	4178	0	0	0	0	0	0	0	0	434	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2078	GM_Root_Pos	4178	3.62	435.1302	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	Second hit was used	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	435.13022:4178 436.13357:1138 437.13693:321	137.02034:20 175.02579:18 178.08374:21 182.98125:18 189.05161:25 195.091:17 207.13838:20 224.07307:20 229.12427:38 239.06128:20 240.10754:29 241.08951:18 241.103:24 251.07944:25 253.06479:30 254.59999:19 255.07549:24 267.06409:18 269.08157:37 273.07104:20 273.08435:17 274.0795:21 287.08356:20 288.09741:21 295.09814:58 297.07419:17 298.08405:18 307.01498:18 315.0871:34 323.09564:19 325.10986:23 335.09003:65 341.11133:49 371.10339:18 375.07068:22 381.09897:17 389.07724:19 389.12241:105 390.13589:22 391.12003:25 399.11194:18 417.13373:48 420.18149:20 435.12344:20 435.13956:59	287.0914; C16H15O5; Flavanone+1Me							
Flavanone base + 4O, O-Hex, C-Pen_2950	0	0	0	0	0	16056	5878	0	0	8420	6989	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-2928	GG_LeafStem_Pos	16056	4.21	583.1655	3.22	[M+H]+	Flavanone base + 4O, O-Hex, C-Pen	New structure was proposed by considering unique masses, identified by positive	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	583.16547:16056 584.16882:6889 585.17218:1708	121.02847:45 147.04187:20 163.04231:18 181.04134:17 181.05542:22 189.05194:23 191.04121:22 195.08658:21 201.05655:20 205.04837:22 207.02913:51 208.02422:25 217.05116:19 219.02136:37 231.01576:17 243.02594:24 247.04729:37 249.01872:18 249.03815:21 250.04269:20 257.03995:17 259.05161:22 259.06116:17 261.04019:80 265.0827:21 267.02975:25 269.05209:21 271.06073:80 273.03485:17 274.03723:20 280.04391:38 283.05429:20 284.05099:18 289.06735:26 291.05396:21 292.05334:20 295.04828:53 297.00375:25 297.05154:44 298.04407:22 301.04971:28 301.07037:76 304.58624:18 309.07306:19 310.07779:27 311.04782:19 313.07202:19 315.05841:121 316.04767:19 316.0661:17 319.08362:24 327.0336:19 327.04697:27 328.04803:19 328.11456:25 331.08667:39 333.05582:25 333.07596:45 337.03738:17 337.07825:17 338.0639:20 339.04556:39 339.06073:27 345.04822:35 349.10068:17 355.07941:30 357.0639:52 361.06525:17 363.06284:19 363.07953:65 368.10593:20 369.108:20 375.05588:19 375.08322:37 377.0481:23 378.99503:22 379.0412:24 379.05878:22 379.08948:40 380.08194:17 381.42728:17 391.08365:78 392.06848:18 393.08206:18 393.25867:20 394.09567:20 395.08069:18 397.08783:39 397.11023:37 401.10501:24 409.06979:20 409.0871:42 411.09256:111 412.11383:19 421.08286:39 421.10413:29 424.573:17 426.00497:18 427.10672:113 429.08542:18 433.08795:45 439.10309:22 445.10748:45 445.12088:43 446.10019:49 446.11148:20 447.11017:17 457.13196:18 463.12173:119 464.09671:18 469.11249:19 475.11844:69 476.13675:22 481.11572:18 481.1326:23 482.08932:17 482.12018:57 487.05365:22 493.11053:37 494.086:21 499.08038:17 499.11407:25 499.15332:19 500.11838:17 501.14108:18 511.133:73 512.11639:39 512.14978:20 513.12701:20 518.9682:21 529.10461:19 529.12762:45 529.14221:17 529.92493:18 530.1405:21 531.12903:18 540.10229:20 547.13831:434 548.11621:20 548.14264:37 548.17078:90 549.13025:17 565.15173:314 565.17255:100 566.13629:24 566.16156:18 566.18103:41 566.19366:18 567.15997:40 568.16101:19 582.15131:26 582.20593:26 583.15814:114 583.17517:95	301.0704; C17H17O5; CC1=C([OH2+])C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C(C)=C1O							
Flavan-3-ols + 3O_1114	0	0	0	0	0	576	1093	0	0	0	1818	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-802	GU_Root_Pos	1818	3.26	257.082	4.91	[M-H2O+H]+	Epiafzelechin	Confirmed in negative	Annotated	3	Flavanol O-glycosides-Flavanol+3O	Flavanol O-glycosides	15	C15H14O5	OC1=CC=C(C=C1)C3OC=2C=C(O)C=C(O)C=2CC3(O)	RSYUFYQTACJFML-DDOUFSBJNA-N	HMDB=HMDB0030822;HMDB0030823,KNApSAcK=C00000937;C00008805;C00008806,ChEBI=CHEBI:2507;CHEBI:31028,FooDB=FDB002778;FDB002779;FDB021730,LipidMAPS=LMPK12020035;LMPK12020036;LMPK12020037,PubChem=9943440;443639;442154,PlantCyc=CPD-1962;CPD-10413,UNPD=UNPD110613;UNPD130292;UNPD167935;UNPD69702	257.082:1818 258.08535:494 259.08871:104	109.02798:29 137.00652:26 137.02069:29 147.04535:31 239.07196:26 244.0948:20 256.1925:40 256.2049:20 257.04388:17 257.07993:118 257.09442:38	257.082; C15H13O4				18.01123; H2O; O			
Catechin_1446	0	0	0	0	0	34784	0	0	0	23193	413	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Catechin	GG_LeafStem_Pos	34784	4.54	291.08631	3.13	[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		68.99348:33 70.8369:30 105.03022:21 111.04147:40 115.04765:32 119.0495:83 120.04963:21 123.02985:25 123.04256:574 123.11734:17 124.0386:20 125.05695:25 127.04171:24 129.12973:29 137.02103:37 139.02597:41 139.03909:545 140.01917:26 147.02208:57 147.03976:92 147.04941:99 147.12173:19 147.48094:33 148.04137:22 151.03862:70 152.04367:32 157.06143:25 160.04648:17 161.04739:26 161.05585:33 161.06567:47 163.03218:31 163.04239:74 165.05009:129 166.06172:75 167.59125:17 169.05164:26 178.82236:26 181.05121:22 189.04495:31 201.04286:28 205.09331:19 207.04688:61 207.06253:73 213.05467:17 273.07251:53 279.62198:26 291.03525:18 291.0816:346	291.08631; C15H15O6; OC3=CC(O)=C2C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2)=C3	165.05009; C9H9O3; OC2=CC(O)=C1C(OCCC1)=C2	139.03909; C7H7O3; OC1=CC(O)=C(C(O)=C1)C	123.04256; C7H7O2; OC=1C=CC(=CC=1(O))C				
Flavonol base + 6O, O-MalonylHex_2890	0	0	0	0	0	5814	0	0	0	4732	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-2876	GG_LeafStem_Pos	5814	3.76	567.0998	3.88	[M+H]+	MINEs-408467	Structure was suggested by considering unique masses	Annotated	3	Flavanol O-glycosides-Flavanol+6O	Flavanol O-glycosides	24	C24H22O16	O=C(O)CC(=O)OCC4OC(OC=1C(=O)C=3C(O)=CC(O)=CC=3(OC=1C2=CC(O)=C(O)C=C2(O)))C(O)C(O)C4(O)	HPUSNSBFKNJRQA-UHFFFAOYSA-N	MINE=C38993bcc103ed09f828dca2c2b0ebfe18ba3d673	567.09979:5814 568.10314:2169 569.1065:615	53.03283:23 85.02155:25 85.02764:27 85.03322:25 87.00584:25 97.02765:44 105.0221:18 109.02865:17 109.03469:34 127.03824:78 145.04776:18 153.01668:49 159.03018:41 193.01653:21 201.0415:19 233.23918:21 267.02921:24 285.33554:26 301.12305:20 317.0625:26 317.67911:17 318.03287:25 319.01947:39 319.04453:1033 320.01828:18 320.0517:50 321.05429:31 329.0437:49 330.02927:21 345.51956:33 349.06155:19 381.09515:17 411.08188:18 427.07635:17 428.10013:20 470.10977:41 475.09137:19 565.18567:20 566.1615:22 567.07935:67 567.10303:205	319.0445; C15H11O8; O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C3=CC(O)=C(O)C(O)=C3				248.05_C9H12O8 (MalonylHex)			
trans-Ferulic acid_598	2302	2233	0	0	0	0	0	0	0	0	0	0	0	0	1108	1403	0	0	0	0	0	0	0	1138	0	841	0	0	0	398	0	trans-Ferulic acid	AC_Bulb_Pos	2302	3.36	195.06519	4.24	[M+H]+	trans-Ferulic acid	Standard confirmed	Validated	1	Ferulic acid and derivatives	Ferulic acid and derivatives	10	C10H10O4	O=C(O)C=CC1=CC=C(O)C(OC)=C1	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		80.52229:27 95.01676:18 102.99989:17 108.95803:21 113.60563:19 115.96564:29 117.03218:56 118.03635:62 119.05247:29 123.04168:68 134.03975:41 145.01064:23 145.02614:184 146.03409:29 149.03242:37 149.05537:112 149.06299:56 150.06616:22 152.96382:32 156.9679:30 158.36459:20 162.04187:24 167.11349:19 177.05568:943 178.05931:25 179.05649:29 179.06943:45 193.04732:37 194.04765:33 194.06029:36 195.06926:123	177.05656; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.03107; C9H5O2; O=CC=CC=1C=CC(O)=CC=1			18.0146; H2O; O			
Feruloyl allylamine_933	0	0	0	0	0	0	1835	0	0	0	896	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	53681	0	375	ZM_Root_Pos-572	ZM_Root_Pos	53681	4.73	234.1142	2.86	[M+H]+	(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-(prop-2-en-1-yl)prop-2-enamide	New metabolite was proposed by considering unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	13	C13H15NO3	COC1=C(O)C=CC(\C=C\C(=O)NCC=C)=C1	NAYMCRXFMBIDTH-FNORWQNLSA-N	NA	234.11417:53681 235.11752:11499 236.12088:1291	89.04144:150 92.05956:16 102.04329:33 103.04765:28 105.03551:17 107.04633:18 107.83425:18 116.05006:17 116.99412:47 117.0289:169 117.03694:290 118.03539:64 132.54045:18 134.03452:20 134.04268:73 140.60747:20 144.0506:16 145.02882:1305 146.02731:106 146.03784:53 147.03783:16 148.57907:20 148.68492:31 149.05479:147 149.06772:54 150.06564:16 151.02467:16 161.02106:18 162.02361:30 162.03473:19 163.03261:33 174.0563:28 175.54834:17 175.96098:19 176.0661:42 176.07405:19 177.03246:37 177.05569:2382 178.06119:120 180.05605:30 196.98625:16 206.17253:16 218.07719:16 218.08459:44 219.08331:36 219.09485:39 220.09349:29 223.96465:16 227.99286:55 232.09021:60 232.29111:17 233.22203:29 234.06282:72 234.08807:24 234.11427:5240 234.14973:18	177.055; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.0288; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	117.0369; C8H5O; OC=1C=CC(C=C)=CC=1		57.0578; C3H7N; NCC=C			
Feruloyl putrescine (isomer of 1178)_1173	0	0	0	0	0	0	0	0	0	0	1185	820	9897	0	0	0	588	0	0	0	0	0	0	0	615	0	0	487	0	0	430	LE_LeafStem_Pos-694	LE_LeafStem_Pos	9897	4	265.1547	2.7	[M+H]+	Subaphylline	Isomer of 1178	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	14	C14H20N2O3	O=C(C=CC=1C=CC(O)=C(OC)C=1)NCCCCN	SFUVCMKSYKHYLD-UHFFFAOYSA-N	HMDB=HMDB0033463;HMDB0139553;HMDB0139638,KNApSAcK=C00002780,ChEBI=CHEBI:9299,FooDB=FDB011505,NANPDB=NANPDB_3812;NANPDB_3813,PubChem=5281796,UNPD=UNPD160889;UNPD219882	265.15469:9897 266.15804:2381 267.1614:141	89.03394:28 89.10873:18 103.05941:22 116.09249:20 117.03345:75 118.03186:33 145.01587:69 145.02721:119 145.03435:73 146.03372:28 149.05592:25 160.07812:25 177.05396:638 178.05309:18 179.06332:18 194.07599:18 248.13171:94 265.12729:17 265.14398:111 265.15393:300 265.16788:72	177.05412; C10H9O3; O=CC=CC=1C=CC(O)=C(OC)C=1	145.02879; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	117.03322; C8H5O; OC1=CC=C(C=C)C=C1		88.1000; C4H12N2; NCCCCN	17.025; NH3; N		32.0156; CH4O; OC
Feruloyl putrescine (isomer of 1173)_1178	0	0	1883	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	420	579	904	708	43800	0	1156	2604	544	26928	ST_Root_Pos-754	ST_Root_Pos	43800	4.64	265.1547	2.9	[M+H]+	Subaphylline	Top hit was used by considering the unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	14	C14H20N2O3	O=C(C=CC=1C=CC(O)=C(OC)C=1)NCCCCN	SFUVCMKSYKHYLD-UHFFFAOYSA-N	HMDB=HMDB0033463;HMDB0139553;HMDB0139638,KNApSAcK=C00002780,ChEBI=CHEBI:9299,FooDB=FDB011505,NANPDB=NANPDB_3812;NANPDB_3813,PubChem=5281796,UNPD=UNPD160889;UNPD219882	265.15466:43800 266.15801:8877 267.16137:813	72.07803:22 72.08373:57 78.04995:38 79.05027:23 89.03937:79 89.10148:29 89.10889:70 103.05075:20 105.03405:27 109.0993:21 114.08791:21 115.08703:45 115.09396:23 117.03322:280 118.03819:45 118.04354:43 134.02032:18 134.03018:39 135.04129:20 145.00494:21 145.02879:1036 146.02911:82 147.03255:20 147.03883:40 149.06194:109 150.06049:19 152.06735:19 162.09151:17 175.10559:27 177.02255:17 177.03867:51 177.05412:2469 178.03818:20 178.05734:431 179.05681:29 180.50751:18 186.05254:25 247.12572:17 247.13763:18 248.12814:208 249.13329:54 262.60193:30 265.12311:20 265.15729:2022 265.2012:17	177.05412; C10H9O3; O=CC=CC=1C=CC(O)=C(OC)C=1	145.02879; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	117.03322; C8H5O; OC1=CC=C(C=C)C=C1		88.1000; C4H12N2; NCCCCN	17.025; NH3; N		32.0156; CH4O; OC
Feruloyl agmatine (isomer of 1607)_1608	0	0	0	0	0	0	0	0	0	0	0	0	14394	0	0	0	1471	0	0	0	0	0	0	0	5232	0	0	0	0	0	0	LE_LeafStem_Pos-899	LE_LeafStem_Pos	14394	4.16	307.1774	2.98	[M+H]+	N1-trans-Feruloylagmatine	Isomer of 1607, and different metabolite definetly, by considering retention times.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	15	C15H22N4O3	O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N	UBMDAKWARMURDL-UHFFFAOYSA-N	HMDB=HMDB0037107,ChEBI=CHEBI:75544;CHEBI:86091;CHEBI:86093,FooDB=FDB016100,PubChem=46173376,PlantCyc=CPD-12236,UNPD=UNPD63430	307.17737:14394 308.18072:2701 309.18408:484	95.04749:20 114.10503:105 114.35489:16 115.09238:20 116.74819:17 117.03108:76 117.04235:22 117.31931:16 131.13571:33 134.03862:17 135.03807:29 145.03232:187 145.04074:29 149.05141:20 157.116:21 164.06573:16 177.04239:46 177.05632:497 178.04848:24 178.06891:19 221.99394:18 232.13626:17 247.00854:16 248.12718:60 250.13464:17 290.11975:33 290.15833:90 307.01373:16 307.04245:16 307.12119:16 307.17737:842	177.05603; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.02859; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	117.03396; C8H5O; OC=1C=CC(C=C)=CC=1		130.12184; C5H14N4; NCCCCNC(N)=N	17.019; NH3; N		
Feruloyl agmatine (isomer of 1608)_1607	0	0	0	0	0	0	0	0	0	0	0	0	25427	0	0	0	1901	0	0	0	0	0	0	0	790	0	0	0	0	0	0	LE_LeafStem_Pos-898	LE_LeafStem_Pos	25427	4.41	307.177	3.22	[M+H]+	N1-trans-Feruloylagmatine	Top hit was used by considering the unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	15	C15H22N4O3	O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N	UBMDAKWARMURDL-UHFFFAOYSA-N	HMDB=HMDB0037107,ChEBI=CHEBI:75544;CHEBI:86091;CHEBI:86093,FooDB=FDB016100,PubChem=46173376,PlantCyc=CPD-12236,UNPD=UNPD63430	307.17703:25427 308.18038:4645 309.18374:662	59.04727:21 90.04235:18 114.10543:60 115.06489:16 115.09132:16 115.09998:17 117.03396:214 119.30257:17 131.12981:37 134.03627:17 145.02859:456 146.03448:88 149.05672:57 163.03078:20 177.0401:62 177.05603:972 177.07281:26 178.05428:89 178.06335:53 194.08557:18 198.96437:21 220.50662:16 228.16025:18 247.14272:34 248.11758:69 248.13109:55 265.14319:18 273.12354:30 273.13461:39 284.5535:20 290.13599:25 290.14786:71 290.1633:120 307.17694:1531	177.05603; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.02859; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	117.03396; C8H5O; OC=1C=CC(C=C)=CC=1		130.12184; C5H14N4; NCCCCNC(N)=N	17.02908; NH3; N		
Feruloyl lysine_1730	0	0	0	0	0	0	0	0	0	0	0	4618	6414	8230	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-995	LE_Ripe_Pos	8230	3.92	323.1615	3.08	[M+H]+	2-amino-6-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]hexanoic acid	New metabolite was proposed by considering unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	16	C16H22N2O5	COC1=C(O)C=CC(\C=C\C(=O)NCCCCC(N)C(O)=O)=C1	VHOPIWUPYREUSE-SOFGYWHQNA-N	NA	323.16147:6414 324.16482:1325 325.16818:125	110.07201:28 117.02792:19 117.03485:84 123.03964:16 127.06004:22 135.08379:22 145.03029:182 146.02028:49 149.05902:52 157.04701:41 163.05835:20 177.03825:24 177.05492:599 178.05815:42 179.05411:18 189.05168:18 232.09903:33 260.13992:25 321.18445:33 323.14819:31 323.16721:227	177.0549; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.0303; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	117.0348; C8H5O; OC=1C=CC(C=C)=CC=1		146.11229; C6H14N2O2; O=C(O)C(N)CCCCN			
Feruloyl quinic acid_2056	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2715	0	0	0	0	0	0	ST_LeafStem_Pos-1404	ST_LeafStem_Pos	2715	3.43	369.1182	3.71	[M+H]+	3-O-Caffeoyl-4-O-methylquinic acid	Top hit was used, but there are many isomers known for this metabolite to be considered.	Annotated	3	Ferulic acid and derivatives	Ferulic 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	369.11823:2715 370.12158:769 371.12494:65	117.03462:52 117.04004:27 143.28003:18 145.02959:223 146.03467:17 146.05997:21 177.01888:24 177.0528:539 177.06239:127 178.06044:34 189.09799:25 241.20778:25 352.03555:20 368.17386:21 369.11166:20	177.05412; C10H9O3; O=CC=CC=1C=CC(O)=C(OC)C=1	145.02879; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	117.03322; C8H5O; OC1=CC=C(C=C)C=C1					
Feruloyl dehydrotyramine (isomer of 1654)_1655	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1225	4725	0	0	0	0	0	ST_Root_Pos-1017	ST_Root_Pos	4725	3.67	312.1248	4.28	[M+H]+	(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(E)-2-(4-hydroxyphenyl)ethenyl]prop-2-enamide	New metabolite was suggested by considering unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	18	C18H17NO4	COC1=CC(\C=C\C(=O)N\C=C\C2=CC=C(O)C=C2)=CC=C1O	PMRDPCAGHFQFMZ-NJNCEADSSA-N	MINE=C7c555561fe819b07a4e02ed7222434c03b81c173	312.12482:4725 313.12817:1142 314.13153:254	50.3588:23 117.02879:57 124.95348:23 145.02563:94 145.03317:119 149.10443:17 177.05246:472 234.1378:19 248.03987:20 275.16415:20 312.10501:28 312.12308:130	177.05246; C10H9O3; O=CC=CC=1C=CC(O)=C(OC)C=1	145.03317; C9H5O2; O=CCCC=1C=CC=C(O)C=1			135.0684; C8H9NO; N\C=C\C1=CC=C(O)C=C1			
Feruloyl dehydrotyramine (isomer of 1655)_1654	0	0	0	0	0	0	0	0	0	0	0	481	6473	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-938	LE_LeafStem_Pos	6473	3.81	312.1241	4.3	[M+H]+	Moupinamide + 2H	New metabolite was proposed by considering unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	18	C18H17NO4	COC1=C(O)C=CC(\C=C\C(=O)N\C=C\C2=CC=C(O)C=C2)=C1	PMRDPCAGHFQFMZ-NJNCEADSSA-N	MINE=C7c555561fe819b07a4e02ed7222434c03b81c173	312.12411:6473 313.12746:2522 314.13082:598	117.03584:139 130.00421:16 133.87016:18 145.0294:186 146.03775:17 149.06221:21 149.07217:18 162.06288:20 177.02486:23 177.05786:966 178.0667:33 189.07457:18 273.86557:17 296.10883:20 312.1243:118 312.16129:24	177.0579; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.0294; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	117.0358; C8H5O; OC=1C=CC(C=C)=CC=1		135.0664; C8H9NO; N\C=C\C1=CC=C(O)C=C1			
Feruloyl tyramine_1664	530	692	1841	0	0	0	0	0	0	0	0	1012	9968	420	973	0	17486	0	0	2313	3042	0	0	0	2143	11698	7607	0	0	0	361	MT_RipePod_Pos-262	MT_RipePod_Pos	17486	4.24	314.1385	5.13	[M+H]+	Moupinamide	Top hit was used by considering the unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	18	C18H19NO4	O=C(C=CC=1C=CC(O)=C(OC)C=1)NCCC2=CC=C(O)C=C2	NPNNKDMSXVRADT-UHFFFAOYSA-N	HMDB=HMDB0029365;HMDB0036381,KNApSAcK=C00000660;C00025324;C00025334;C00035142,ChEBI=CHEBI:17818,FooDB=FDB000432;FDB015259,NANPDB=NANPDB_1269;NANPDB_3311;NANPDB_4784;NANPDB_4785,PubChem=5280537,PlantCyc=CPD-440,UNPD=UNPD113217;UNPD56316;UNPD213713	314.13852:17486 315.14187:3470 316.14523:489	72.7438:17 89.04057:19 93.06462:17 93.07012:27 103.05141:40 116.04427:17 117.02946:20 117.03535:37 121.04365:17 121.0619:95 121.0685:115 131.0136:20 145.02388:29 145.03224:87 147.05029:18 177.05556:477 178.05545:17 178.06371:20 181.09714:18 200.98479:17 314.13968:754	177.0556; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.0322; C9H5O2; O=CC=CC=1C=CC(O)=CC=1	121.0685; C8H9O; OC1=CC=C(C=C1)CC		137.08406; C8H11NO; NCCC1=CC=C(O)C=C1			
Dihydoroferuloyl Octylamine_1639	0	0	0	0	0	0	487	0	0	0	0	0	0	0	0	0	0	0	0	0	8024	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-1410	NT_Root_Pos	8024	3.9	310.2363	5.25	[M+H]+	4-[3-hydroxy-3-(octylamino)propyl]-2-methoxyphenol	New metabolite was suggested	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	18	C18H31NO3	CCCCCCCCNC(O)CCC1=CC(OC)=C(O)C=C1	HNHHAOUUFVYDEW-UHFFFAOYNA-N	NA	310.23627:8024 311.23962:2176 312.24298:403	94.07606:18 101.11255:29 122.05939:20 123.06947:20 135.11708:27 145.0304:40 151.11287:25 161.99634:16 165.14493:19 166.16933:16 173.12801:20 177.05696:76 177.06667:36 192.13452:30 192.1425:19 204.14883:36 219.16222:18 256.21344:30 269.06882:22 270.04364:23 290.21478:33 290.2265:19 291.21744:24 292.21933:174 292.23016:115 292.24509:17 293.22455:18 308.19397:50 308.22687:137 308.25836:34 309.22275:56 309.23209:91 310.11514:20 310.2178:27 310.23816:712	310.2382; C18H32NO3; O=C1C(C(=O)C(N1C)C)=C(O)CCCCCCCCCCC	292.2193; C18H30NO2; O=C1C(=CCCCCCCCCCCC)C(=O)C(N1C)C	177.05696; C10H9O3; O=CCCC=1C=CC(OC)=C(O)C=1		18.008; H2O; O			
Feruloyl O-methyldehydrodopamine_1882	0	0	0	0	0	0	0	0	0	0	0	0	469	0	0	0	0	0	0	0	0	0	0	0	452	1685	0	0	0	0	0	ST_Root_Pos-1114	ST_Root_Pos	1685	3.23	342.1349	4.38	[M+H]+	(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]prop-2-enamide	New metabolite was suggested by considering unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	19	C19H19NO5	COC1=CC(\C=C\NC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O	IQGMDSXKRPLDBE-CPSCNVPRSA-N	NA	342.13486:1685 343.13821:386 344.14157:47	87.88318:21 89.0382:25 144.09486:22 145.03262:60 147.07475:25 149.05574:20 177.03365:25 177.05531:120 216.98495:18 218.08351:18 342.1355:35	177.05246; C10H9O3; O=CC=CC=1C=CC(O)=C(OC)C=1	145.03317; C9H5O2; O=CCCC=1C=CC=C(O)C=1			165.07897; C9H11NO2; COC1=CC(\C=C\N)=CC=C1O			
Feruloyl O-methyldopamine_1893	1659	1193	0	0	0	0	0	0	0	0	0	0	1023	425	0	0	0	0	0	0	0	0	0	0	703	6273	0	0	0	0	0	ST_Root_Pos-1120	ST_Root_Pos	6273	3.8	344.1492	5.29	[M+H]+	N-trans-Feruloyl-4-O-methyldopamine	Top hit was used by considering the unique masses.	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	19	C19H21NO5	O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC=2C=CC(OC)=C(O)C=2	ACSWAJLDOHJFNA-UHFFFAOYSA-N	HMDB=HMDB0039755,ChEBI=CHEBI:67378,FooDB=FDB019403,UNPD=UNPD26927	344.1492:6273 345.15255:1851 346.15591:285	117.0406:28 145.01967:41 145.02634:169 146.03122:50 149.07425:17 150.06532:17 151.07861:25 159.04431:21 168.10403:22 177.03343:41 177.05521:828 178.04747:19 178.0641:17 178.07216:17 183.09042:17 190.6595:17 302.8212:39 343.18951:19 344.13779:43 344.15497:80	177.0552; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.0263; C9H5O2; O=CC=CC=1C=CC(O)=CC=1			167.0826; C9H13NO2; COC1=C(O)C=C(CCN)C=C1			
Diferuloyl putrescine_2414	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20436	1336	ZM_Seed_Pos-394	ZM_Seed_Pos	20436	4.31	441.2024	5.19	[M+H]+	Diferuloylputrescine	Third hit was used by considering the unique masses.	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	441.20236:20436 442.20571:7605 443.20907:1574	72.08932:28 115.08404:24 117.02673:30 117.03387:18 145.00072:21 145.02898:338 146.03085:22 146.03978:24 149.06174:69 177.0564:1184 178.0519:66 178.06252:113 214.96542:20 247.14983:32 248.12627:27 248.14157:17 249.12872:17 252.10925:17 265.1304:22 265.15598:528 266.15121:37 266.15933:128 267.16284:23 291.1391:43 292.13489:17 337.11893:16 437.90729:18 441.08783:22 441.20053:1359 441.25281:41	177.0564; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1	145.029; C9H5O2; O=CC=CC=1C=CC(O)=CC=1			176.0473; C10H8O3; COC1=C(O)C=CC(C=C=C=O)=C1	88.1000; C4H12N2; NCCCCN		
Smiglaside C (not validated) + 1Acetyl_2858	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1575	6720	0	0	0	4679	33652	1832	13647	ZM_Root_Pos-1305	ZM_Root_Pos	33652	4.53	557.1667	6.79	[M+H]+	UNPD136116	top hit was used, adduct form was checked by negative	Annotated	3	Ferulic acid and derivatives	Ferulic acid and derivatives	28	C28H28O12	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	557.16675:33652 558.1701:12679 559.17346:2207	52.37259:22 81.03498:16 85.92182:16 92.52171:21 109.03031:33 118.03365:23 124.42317:16 127.03973:65 130.65027:18 138.44902:28 145.01288:21 145.02786:321 145.80005:16 146.03094:20 146.03667:33 149.06113:22 149.51497:16 169.05266:300 170.05464:58 171.07153:19 175.03392:19 176.0507:34 177.01875:16 177.03694:17 177.05568:3384 178.06017:394 179.02814:16 179.07278:21 186.06737:17 199.08958:42 216.63719:18 217.05:21 221.04605:47 243.07413:17 259.1167:16 260.09592:27 285.07425:16 285.08176:41 286.04953:17 303.08313:177 303.09546:91 303.77652:21 303.95068:24 304.09085:32 345.0592:20 345.09702:461 345.9682:16 346.10233:59 346.12418:17 347.10675:47 433.11832:26 437.46069:19 478.99857:16 492.10361:30 557.16687:1439	557.17139; C28H29O12; O=C(OCC2OC(OCC)(CO)C(OC(=O)C=CC=1C=CC(O)=C(OC)C=1)C2(O))C=CC=3C=CC(O)=C(OC)C=3	177.05496; C10H9O3; O=CC=CC=1C=CC(O)=C(OC)C=1			323.1215; C12H18O9+NH3; CC(=O)OCC1OC(O)C(OC(C)=O)C(O)C1OC(C)=O			
Flavone base + 3O, C-Pen-FeruloylHex_3250	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6470	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1792	OS_LeafStem_Pos	6470	3.81	741.2012	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	New metabolite was suggested by considering unique masses.	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	741.20117:6470 742.20452:4099 743.20788:1289	81.03611:21 109.02287:21 121.03055:16 145.03134:20 177.03505:25 177.05237:280 177.05896:162 178.06053:18 195.05656:22 283.05405:17 308.0173:28 313.05963:39 313.07059:43 321.10385:37 322.08841:70 326.73666:16 337.05585:41 337.0726:81 338.06311:16 341.10254:20 350.06009:18 363.44931:20 367.07043:78 367.09006:89 368.06808:18 368.08984:21 368.11694:27 385.09015:16 385.11102:18 386.09937:29 403.1011:254 404.09207:36 465.11407:16 522.37872:31 723.17438:16 741.12531:16 741.1947:581	177.05237; C10H9O3; O=CCCC=1C=CC(OC)=C(O)C=1				338.100167; C16H18O8; COC1=C(O)C=CC(C=CC(=O)OC2COC(CO)C(O)C2O)=C1	90.04147; C3H6O3; OCC(O)CO		
Flavone base + 3O, O-HexA-FeruloylHexA_3338	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10556	321	0	0	0	0	375	0	0	0	0	0	0	0	0	0	MT_LeafStem_Pos-825	MT_LeafStem_Pos	10556	4.02	799.1718	4.76	[M+H]+	Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	MS/MS confirmed	Annotated	2	Ferulic acid and Flavonoid O-glycosides	Ferulic acid and derivatives	37	C37H34O20	O=C(OC1C(OC(C(=O)O)C(O)C1(O))OC5C(OC2=CC=C(C=C2)C=3OC4=CC(O)=CC(O)=C4(C(=O)C=3))OC(C(=O)O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6	LNCLTICCQWMCNS-UHFFFAOYNA-N	HMDB=HMDB0038295,KNApSAcK=C00013621,FooDB=FDB017624,LipidMAPS=LMPK12110405,Urine=HMDB0038295,Serum=HMDB0038295,UNPD=UNPD70390;UNPD95358	799.17175:10556 800.1751:4180 801.17846:1094	151.04442:18 163.07179:24 176.03534:17 177.0554:115 227.06673:17 234.09169:23 243.06548:22 260.03748:17 260.06641:175 271.05823:826 272.0528:35 272.06653:97 272.08319:50 273.07211:80 285.03375:17 299.0441:18 300.05435:21 300.06488:20 335.08313:71 336.0831:17 353.0845:168 353.09772:86 354.08505:19 354.09534:18 447.08429:83 447.11081:18 449.10107:18 523.20654:19 531.01166:44 799.10596:22 799.16425:580 799.19177:345	271.05823; C15H11O5; O=C(OCC(O)C(O)C)C=CC=1C=CC=C(OC)C=1	177.0554; C10H9O3; O=CC=CC=1C=CC(O)=C(OC)C=1			176.02606; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O)			
Flavone base + 4O, C-Hex-FeruloylHex_3325	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6135	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1877	OS_LeafStem_Pos	6135	3.79	787.2086	3.87	[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	787.20862:6135 788.21197:3748 789.21533:1596	110.03398:19 145.05063:21 177.05011:140 177.0575:420 177.06401:129 178.06038:20 195.63744:38 280.13037:41 287.05939:48 294.60297:23 299.05341:138 299.06558:41 308.72733:16 309.0899:46 321.08511:63 321.10272:16 322.09357:17 323.05276:21 329.0564:34 329.07181:112 330.06744:16 330.07846:19 339.09497:68 339.11447:25 352.0697:25 353.06247:19 353.08249:21 355.06763:23 365.06604:56 378.05563:16 383.04953:17 383.07788:16 383.08893:21 395.07233:22 395.08841:44 413.03543:22 413.0896:16 414.0853:18 431.09167:86 431.12521:23 431.19022:18 449.07297:17 449.10004:106 449.11588:95 450.08817:20 450.11758:85 609.12457:16 611.17297:18 623.15936:34 744.65015:20 756.13354:22 756.1803:20 772.22614:33 773.21021:16 786.21863:22 787.07648:16 787.17908:202 787.20746:973 787.23529:240	177.0575; C10H9O3; O=CCCC=1C=CC(OC)=C(O)C=1	449.10004; C21H21O11; O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4			164.0481; C9H8O3; OC=CC=1C=CC(O)=C(OC)C=1	162.05697; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Flavone base + 3O, 1MeO, O-HexA-FeruloylHexA_3375	0	0	0	0	0	0	0	0	0	0	0	0	0	0	777	1217	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_LeafStem_Pos-841	MT_LeafStem_Pos	1217	3.09	829.1868	4.68	[M+H]+	Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide]	Top hit was used by considering unique masses.	Annotated	3	Feruloic acid flavone O-glycosides-Flavone+3O+1MeO	Ferulic acid and derivatives	38	C38H36O21	O=C(OC1C(OC(C(=O)O)C(O)C1(O))OC5C(OC2=CC(O)=C3C(=O)C=C(OC3(=C2))C=4C=CC(O)=C(OC)C=4)OC(C(=O)O)C(O)C5(O))C=CC=6C=CC(O)=C(OC)C=6	CQSOKHCNRZFEOH-UHFFFAOYNA-N	HMDB=HMDB0039932,KNApSAcK=C00013680,FooDB=FDB019594,LipidMAPS=LMPK12110793,Urine=HMDB0039932,Serum=HMDB0039932,UNPD=UNPD78353	829.18683:1217 830.19018:434 831.19354:169	177.05783:21 271.06482:17 301.06824:99 301.08237:21 302.07315:20 335.06329:17 354.09537:18	301.06824; C16H13O6; O=C1C=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3							
Flavone base + 3O, 1MeO, C-Hex-FeruloylHex_3341	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	0	OS_LeafStem_Pos-1893	OS_LeafStem_Pos	4673	3.67	801.22	4.19	[M+H]+	Isoscoparin 2''-(6-(E)-ferulylglucoside)	Top hit was used by considering unique masses.	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	801.21997:4673 802.22332:2421 803.22668:820	177.05452:367 178.0508:17 178.05885:16 301.0665:41 313.06375:56 313.07788:23 321.06558:16 321.08405:19 321.10178:103 322.09854:45 325.0603:19 339.12619:31 343.06763:94 343.0849:155 344.09735:20 364.08096:18 367.07925:33 368.07574:17 368.09338:24 376.91043:16 397.06995:51 397.09213:30 397.10941:30 409.0874:59 410.11276:20 426.10336:18 427.09729:37 428.57907:17 445.08755:16 445.10889:17 446.1199:17 463.10037:44 463.11835:39 463.13556:28 463.27646:19 464.13159:19 681.17224:17 682.20349:16 800.21576:18 801.22327:832	177.05452; C10H9O3; O=CCCC=1C=CC(OC)=C(O)C=1	463.10037; C22H23O11; O=C1C=C(OC=2C=C(O)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(OC)C=4						
Smiglaside C (not validated)_3377	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1128	0	0	ZM_Root_Pos-1510	ZM_Root_Pos	1128	3.05	838.2764	6.05	[M+NH4]+	Smiglaside C	Top hit was used, adduct form was checked by negative	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	838.27643:1128 840.28314:133	177.05644:75 204.0764:19 243.06699:16 515.16083:103 515.1814:52 838.2641:67	515.16083; C26H27O11; O=C(OCC2OC(CO)C(OC(=O)C=CC=1C=CC(O)=C(OC)C=1)C2(O))C=CC3=CC=C(O)C(OC)=C3	177.05644; C10H9O3; O=CC=CC1=CC=C(O)C(OC)=C1						
Hexose + C13H21O2_2141	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1867	0	0	0	ZM_Leaf_Pos-995	ZM_Leaf_Pos	1867	3.27	389.215	3.81	[M+H]+	9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside	Top hit was used by considering unique masses and taxonomy	Annotated	3	Fatty acyl hexosides	Fatty acyl hexosides	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	389.21503:1867 390.21838:371 391.22174:101	93.07266:20 129.09685:25 149.09839:65 149.10484:16 149.13496:16 150.13754:22 163.15128:39 173.13548:66 177.09842:29 191.13438:21 191.14304:16 192.14294:19 209.14568:18 209.15938:43 210.16484:17 215.12128:38 227.16586:45 228.16557:20 389.1362:16	227.16586; C13H23O3; O=C1C=C(CO)C(CCC(O)C)C(C)(C)C1	173.13548; C10H21O2; O=CCC(C)(C)CCCC(O)C	149.09839; C10H13O; O=C1C=CC(CC)C(C)(C)C1		162.04914; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Arachidonic acid (not validated)_1591	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	12050	0	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-799	NT_LeafStem_Pos	12050	4.08	305.2495	7.39	[M+H]+	Arachidonic acid	MS/MS confirmed	Annotated	2	Fatty acids	Fatty acids	20	C20H32O2	O=C(O)CCCC=CCC=CCC=CCC=CCCCCC	YZXBAPSDXZZRGB-UHFFFAOYSA-N	HMDB=HMDB0001043;HMDB0060102,KNApSAcK=C00000388,ChEBI=CHEBI:15843;CHEBI:32395;CHEBI:36306,DrugBank=DB04557,SMPDB=PW_C000821,FooDB=FDB011872,BMDB=BMDB01043,LipidMAPS=LMFA01030001;LMFA01030003;LMFA01030393;LMFA01030817,Urine=HMDB0001043,Saliva=HMDB0001043,Feces=HMDB0001043,CSF=HMDB0001043,Serum=HMDB0001043;HMDB0060102,PubChem=5460265;444899,PlantCyc=ARACHIDONIC_ACID,UNPD=UNPD1153;UNPD128376;UNPD84138;UNPD227470;UNPD228666	305.24951:12050 306.25286:2921 307.25622:446	85.06532:25 93.07117:21 95.08776:19 97.06357:16 107.0831:39 108.09058:20 109.05962:19 109.10251:32 114.10063:18 117.07004:21 119.08845:18 121.10457:111 123.07922:26 123.11597:44 127.07479:17 127.10496:16 135.11742:45 143.08623:54 147.11607:19 151.10551:86 151.15454:24 159.11642:20 161.13362:24 161.14005:39 163.13716:17 163.15562:16 165.12354:24 175.14938:18 181.12167:17 181.15329:38 181.16867:41 207.13895:28 209.15475:19 221.15723:21 227.17448:17 231.17365:54 245.2464:21 269.22794:46 287.237:38 288.24368:20 304.19617:18 305.24918:353					60.00278; C2H4O2; O=C(O)C			
Azelaic acid_546	0	357	0	0	0	0	938	837	3842	0	0	0	0	0	584	523	0	1811	0	454	4786	0	0	9297	0	0	1080	0	0	0	0	OS_Root_Pos-441	OS_Root_Pos	9297	3.97	189.1131	4.78	[M+H]+	Azelaic acid	MS/MS confirmed	Annotated	2	Medium-chain fatty acids	Fatty 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	189.11308:9297 190.11643:1992 191.11979:798	55.02086:25 55.05536:95 67.05358:21 67.05866:25 69.06911:20 79.05033:16 79.05587:51 81.06998:23 83.05148:24 83.08179:61 83.08897:157 83.09627:18 84.08887:20 85.06646:38 93.06419:38 93.07217:55 93.28076:16 97.09145:18 97.10339:603 97.78894:21 98.10452:70 103.05256:22 105.0648:17 107.07742:16 107.08597:155 107.09283:46 109.09858:16 125.0779:36 125.09818:809 126.09601:34 126.10445:22 135.08095:89 136.08455:20 143.10901:16 144.11501:21 149.93207:18 153.09225:129 155.08801:19 163.07036:16 171.07396:20 171.10213:1957 172.10471:193 173.10321:46 173.11417:17 174.09271:17 174.33047:17	171.10213; C9H15O3; O=CCCCCCCCC(=O)O	125.09818; C8H13O; O=CCCCCCCC	97.10339; C7H13; CCCCCCC		18.01097; H2O; O	46.00395; CH2O2; O=CO	27.99407; CO; C=O	
Prolylproline_782	0	0	0	0	0	0	0	0	0	0	0	0	0	0	683	0	0	1106	0	0	0	0	0	7537	0	0	0	0	0	0	0	OS_Root_Pos-586	OS_Root_Pos	7537	3.88	213.1249	1.82	[M+H]+	L-prolyl-L-proline	Top hit was used by considering the unique masses.	Annotated	3	Dipeptides	Dipeptides	10	C10H16N2O3	O=C(O)C2N(C(=O)C1NCCC1)CCC2	RWCOTTLHDJWHRS-UHFFFAOYNA-N	HMDB=HMDB0011180,ChEBI=CHEBI:73646,FooDB=FDB027952,BMDB=BMDB11180	213.12494:7537 214.12829:1721 215.13165:225	70.06589:64 70.07096:21 70.79233:16 87.0481:20 116.06981:20 131.99706:18 141.09869:20 152.07268:16 155.08278:19 173.09006:23 213.12383:444	173.09006; C7H13N2O3; O=C(O)C=CC(=O)NCCNC	116.06981; C5H10NO2; O=C(O)C1NCCC1	70.06589; C4H8N; N1CCCC1					
Isoleucylaspartate_1035	0	678	0	0	0	0	0	584	2443	787	0	0	0	0	940	595	0	1382	0	0	2976	0	456	0	442	0	0	0	0	0	0	MT_Root_Pos-513	NT_Root_Pos	2976	3.47	247.1346	1.87	[M+H]+	Isoleucyl-Aspartate	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	10	C10H18N2O5	O=C(O)CC(NC(=O)C(N)C(C)CC)C(=O)O	WKXVAXOSIPTXEC-UHFFFAOYNA-N	HMDB=HMDB0028903	247.1346:1382 248.13795:176 249.14131:17	86.09472:54 247.12794:38	86.09472; C5H12N; NCC(C)CC				161.0332; C5H7NO5; OC(=O)CC(NC=O)C(O)=O			
Valylvaline_809	1047	0	0	0	0	0	0	2310	8194	2771	383	397	0	0	3430	1437	0	6371	0	407	4334	0	1244	6424	0	0	0	0	407	0	0	OS_Root_Pos-613	GM_Root_Pos	8194	3.91	217.1554	2.15	[M+H]+	Valyl-Valine	MS/MS confirmed, actually, it was annotated as Alanyl-norleucine	Annotated	2	Dipeptides	Dipeptides	10	C10H20N2O3	O=C(O)C(NC(=O)C(N)C(C)C)C(C)C	KRNYOVHEKOBTEF-UHFFFAOYNA-N	HMDB=HMDB0029140,ChEBI=CHEBI:73704,Feces=HMDB0029140	217.1554:6424 218.15875:1728 219.16211:214	72.08255:285 72.10703:16 98.0621:20 119.03393:17 119.08658:25 152.07281:16 171.14336:21 171.15128:17 172.14276:18 172.15674:17 174.10074:16 217.14696:42 217.15714:39	72.08255; C4H10N; NCC(C)C				145.07459; C6H11NO3; O=C(O)C(N=CO)C(C)C			
Threonylleucine (isomer of 925, 926)_926	0	409	0	0	0	0	0	1035	2839	1333	0	0	0	0	796	547	0	1048	0	0	2091	0	559	494	783	0	0	0	0	0	0	GM_Root_Pos-706	GM_Root_Pos	2839	3.45	233.1485	1.85	[M+H]+	Threonylleucine	Top hit was used	Annotated	3	Dipeptides	Dipeptides	10	C10H20N2O4	O=C(O)C(NC(=O)C(N)C(O)C)CC(C)C	BQBCIBCLXBKYHW-UHFFFAOYNA-N	HMDB=HMDB0029065,ChEBI=CHEBI:74860,Feces=HMDB0029065	233.14854:2839 234.15189:239	70.06346:17 74.06171:41 86.01686:17 86.09782:131 87.10058:27 141.09888:18 163.10474:29 187.10045:20 188.09808:17 215.14041:18 217.14615:17 232.14732:28 233.14348:43	86.09709; C5H12N; NCC(C)CC							
Threonylleucine (isomer of 809, 925)_925	0	0	0	0	0	0	0	605	0	0	0	0	0	0	1835	4332	0	914	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-371	MT_LeafStem_Pos	4332	3.64	233.1501	2.41	[M+H]+	Threoninyl-Leucine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	10	C10H20N2O4	O=C(O)C(NC(=O)C(N)C(O)C)CC(C)C	BQBCIBCLXBKYHW-UHFFFAOYNA-N	HMDB=HMDB0029065,ChEBI=CHEBI:74860,Feces=HMDB0029065	233.15015:1835 234.1535:146 235.15686:17	74.06074:17 84.04945:18 132.09692:17 133.21823:18 187.15303:17 188.20018:20 233.15129:34	84.04945; C4H6NO; O=CNCCC	132.09692; C6H14NO2; O=C(NCCC)C(O)C	187.15303; C9H19N2O2; O=C(NCCC(C)C)C(N)C(O)C		159.09055; C7H13NO3; O=C(O)C(N=CO)CC(C)C			
Threonylleucine (isomer of 809, 926)_924	521	1639	0	0	0	0	0	9556	7987	4109	765	0	0	0	3865	1346	0	3999	0	0	4353	0	1215	7444	1537	0	0	0	423	0	0	GM_LeafStem_Pos-514	GM_LeafStem_Pos	9556	3.98	233.151	2.48	[M+H]+	L-Threonyl-L-leucine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	10	C10H20N2O4	O=C(O)C(NC(=O)C(N)C(O)C)CC(C)C	BQBCIBCLXBKYHW-UHFFFAOYNA-N	HMDB=HMDB0029065,ChEBI=CHEBI:74860,Feces=HMDB0029065	233.15103:9556 234.15438:1557 235.15774:288	74.06549:20 86.09139:17 86.09784:55 132.09473:23 132.10208:65 176.92592:22 187.14563:46 215.14363:36 233.15015:210	187.14563; C9H19N2O2; O=C(NCCC(C)C)C(N)C(O)C	132.10208; C6H14NO2; O=C(O)C(N)CC(C)C	86.09784; C5H12N; NCCC(C)C					
PyroglutamylIsoleucine (isomer of 1005)_1006	1297	4518	0	0	0	0	0	2411	7856	1718	478	0	0	0	3479	1737	0	6134	0	599	7432	0	1146	1889	1760	0	0	0	608	0	0	GM_Root_Pos-781	GM_Root_Pos	7856	3.9	243.1344	2.55	[M+H]+	UNPD217466 (PyroGlu-Ile)	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	11	C11H18N2O4	O=C(O)C(NC(=O)C1NC(=O)CC1)C(C)CC	MKCVLTRITQNGQI-UHFFFAOYNA-N	UNPD=UNPD217466	243.13437:7856 244.13772:1926 245.14108:292	86.09611:163 110.02377:23 112.07251:33 116.92872:28 132.0947:35 145.96596:17 164.54515:17 166.08424:23 197.11688:20 197.13187:42 197.1487:26 198.13043:36 224.57379:25 242.14673:19 243.13649:28	197.13187; C10H17N2O2; O=C1NC(C(=O)NCC(C)CC)CC1	132.0947; C6H14NO2; O=C(O)C(N)C(C)CC	86.09611; C5H12N; NCC(C)CC					
PyroglutamylIsoleucine (isomer of 1006)_1005	503	898	0	0	0	0	0	1178	1075	0	0	0	0	0	795	467	0	1609	0	0	3525	0	0	3542	505	0	0	0	0	0	0	NT_Root_Pos-873	OS_Root_Pos	3542	3.55	243.1354	3.7	[M+H]+	UNPD217466 (PyroGlu-Ile)	Top hit was used by considering the unique masses.	Annotated	3	Dipeptides	Dipeptides	11	C11H18N2O4	O=C(O)C(NC(=O)C1NC(=O)CC1)C(C)CC	MKCVLTRITQNGQI-UHFFFAOYNA-N	UNPD=UNPD217466	243.13544:3525 244.13879:630 245.14215:178	84.04422:24 86.09715:34 110.19978:29 124.9931:19 128.0545:17 129.06206:18 133.0963:31 138.12102:17 141.06567:25 158.073:25 160.06602:55 169.90544:20 172.1172:17 197.13068:47 198.13489:18 225.13232:21 240.99774:44 243.12779:52 243.14101:99	84.04422; C4H6NO; O=C1NCCC1	86.09715; C5H12N; NCC(C)CC			46.01033; CH2O2; O=CO			
Leucylproline_901	832	1808	0	0	0	0	0	1835	3335	1799	626	0	0	0	5633	1942	0	3722	0	0	6283	0	1296	8506	1275	0	0	0	0	0	0	MT_Flower_Pos-357	MT_Flower_Pos	5633	3.75	229.1551	2.72	[M+H]+	Leucylproline	Top hit was used by considering unique masses.	Annotated	3	Dipeptides	Dipeptides	11	C11H20N2O3	O=C(O)C1N(C(=O)C(N)CC(C)C)CCC1	VTJUNIYRYIAIHF-UHFFFAOYNA-N	HMDB=HMDB0011175,ChEBI=CHEBI:73580,FooDB=FDB027947,BMDB=BMDB11175,Urine=HMDB0011175,Feces=HMDB0011175,Serum=HMDB0011175	229.15508:5633 230.15843:663 231.16179:3523	72.08434:28 86.09038:34 86.09841:135 116.06243:17 116.07246:88 118.09487:19 145.92337:20 147.06522:30 229.09506:45	86.0964; C5H12N	116.0706; C5H10NO2						
Isoleucylglutamate_1146	0	0	0	0	0	0	0	1640	6571	2274	716	0	0	0	2079	1731	0	3272	403	0	4003	0	1217	0	2777	0	0	440	413	0	0	GM_Root_Pos-939	GM_Root_Pos	6571	3.82	261.1443	1.98	[M+H]+	Isoleucyl-Glutamate	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	11	C11H20N2O5	O=C(O)CCC(NC(=O)C(N)C(C)CC)C(=O)O	KTGFOCFYOZQVRJ-UHFFFAOYNA-N	HMDB=HMDB0028906,Feces=HMDB0028906	261.14429:6571 262.14764:1230 263.151:193	86.09734:125 114.05247:21 129.09859:17 130.05115:21 144.10321:31 148.0598:175 198.10934:23 228.1203:28 228.1283:27 246.13939:38 261.14453:224	148.0598; C5H10NO4; O=C(O)CCC(N)C(=O)O	86.09734; C5H12N; NCC(C)CC			113.08473; C6H11NO; O=CC(N)C(C)CC	175.04719; C6H9NO5; O=C(O)CCC(N=CO)C(=O)O		
Glutamylleucine_1148	0	920	0	0	0	0	0	714	2216	634	0	0	0	0	891	505	0	1468	0	0	1759	0	0	0	705	0	0	0	0	0	0	GM_Root_Pos-940	GM_Root_Pos	2216	3.35	261.1459	2.54	[M+H]+	gamma-Glutamylleucine	Top hit was used	Annotated	3	Dipeptides	Dipeptides	11	C11H20N2O5	O=C(O)C(N)CCC(=O)NC(C(=O)O)CC(C)C	MYFMARDICOWMQP-UHFFFAOYNA-N	HMDB=HMDB0011171,ChEBI=CHEBI:68433;CHEBI:133038,FooDB=FDB003617;FDB007877,BMDB=BMDB11171,Feces=HMDB0011171,Serum=HMDB0011171,UNPD=UNPD189228;UNPD80161	261.1459:2216 262.14925:659 263.15261:40	84.0488:76 86.09666:32 129.05911:17 132.10274:42 197.11974:32 197.13052:116 198.13197:21 201.99963:17 243.13354:275	132.10208; C6H14NO2; O=C(O)C(N)CC(C)C	197.13187; C10H17N2O2; O=C1NC(C(=O)NCC(C)CC)CC1						
Isoleucylglutamine_1143	0	761	0	0	0	0	0	1454	5084	1021	684	0	0	0	0	771	0	1982	0	0	4021	0	650	0	0	0	0	0	0	0	0	GM_Root_Pos-937	GM_Root_Pos	5084	3.71	260.16	1.82	[M+H]+	Isoleucyl-Glutamine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	11	C11H21N3O4	O=C(O)C(NC(=O)C(N)C(C)CC)CCC(=O)N	CNPNWGHRMBQHBZ-UHFFFAOYNA-N	HMDB=HMDB0028905,ChEBI=CHEBI:74065	260.15997:5084 261.16332:496 262.16668:144	70.06916:29 84.08019:21 86.09082:20 127.95185:23 130.04166:21 130.05437:43 131.11679:18 134.04868:20 145.96759:21 147.07649:116 148.06982:28 166.08382:20 187.97867:38 259.09933:20 260.1597:130 260.19418:63	147.07649; C5H11N2O3; O=C(O)C(N)CCC(=O)N	70.06916; C4H8N; NCCCC	130.05437; C5H8NO3; O=C(O)CCCC(=O)N		113.08321; C6H11NO; O=CC(N)C(C)CC	130.11804; C6H14N2O; O=C(N)C(N)C(C)CC		
Isoleucylvaline_915	0	1021	0	0	0	0	0	1312	4709	727	0	0	0	0	1565	0	0	0	0	0	3249	0	0	0	909	0	0	0	0	0	0	NT_Root_Pos-785	GM_Root_Pos	4709	3.67	231.1707	2.55	[M+H]+	Isoleucyl-Valine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	11	C11H22N2O3	O=C(O)C(NC(=O)C(N)C(C)CC)C(C)C	BCXBIONYYJCSDF-UHFFFAOYNA-N	HMDB=HMDB0028920,ChEBI=CHEBI:74327,Feces=HMDB0028920	231.1707:3249 232.17405:1129 233.17741:54	85.02624:16 86.08389:18 86.09882:218 87.0993:17 143.31059:16 185.16304:20 187.14052:25 213.16302:34 230.15622:20 231.16731:122	86.09882; C5H12N; NCC(C)CC				145.06849; C6H11NO3; O=C(O)C(N=CO)C(C)C			
Leucylvaline_914	0	2286	0	0	0	0	0	4184	16007	2138	1079	0	0	0	3737	0	0	6502	0	586	0	0	1058	0	2960	0	0	0	0	0	0	GM_Root_Pos-693	GM_Root_Pos	16007	4.2	231.1713	2.66	[M+H]+	L-Leucyl-L-valine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	11	C11H22N2O3	O=C(O)C(NC(=O)C(N)CC(C)C)C(C)C	MDSUKZSLOATHMH-UHFFFAOYNA-N	HMDB=HMDB0028942,ChEBI=CHEBI:73579,Feces=HMDB0028942,UNPD=UNPD142188	231.17131:16007 232.17466:3065 233.17802:315	49.99518:17 72.08:56 72.08518:19 86.08336:23 86.09443:379 86.09844:153 87.0928:20 87.10212:17 114.99349:26 116.0748:41 117.07269:18 118.0772:20 118.08673:38 119.05489:18 129.10075:20 132.10362:22 185.16714:36 186.18082:17 214.15286:23 230.15712:34 231.14319:22 231.17001:390 231.18996:21	118.08673; C5H12NO2; O=C(O)C(N)C(C)C	86.09443; C5H12N; NCCC(C)C						
ValylIsoleucine_913	1707	4425	0	0	0	0	0	3671	20792	3280	1674	613	0	0	6587	5343	0	15065	0	927	16379	0	3311	7646	3292	0	0	0	770	0	0	GM_Root_Pos-694	GM_Root_Pos	20792	4.32	231.1714	2.88	[M+H]+	L-Valyl-L-isoleucine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	11	C11H22N2O3	O=C(O)C(NC(=O)C(N)C(C)C)C(C)CC	PNVLWFYAPWAQMU-UHFFFAOYNA-N	HMDB=HMDB0029130,ChEBI=CHEBI:75012,Feces=HMDB0029130	231.17142:20792 232.17477:3842 233.17813:598	71.73477:19 72.07613:125 72.08195:208 72.5168:20 120.07686:24 128.07239:23 131.06061:18 132.10425:54 183.96754:20 206.09169:17 231.13884:27 231.14865:17 231.175:420	132.10425; C6H14NO2; O=C(O)C(N)C(C)CC	72.08195; C4H10N; NCC(C)C			99.07075; C5H9NO; O=CC(N)C(C)C			
Alanylphenylalanine_964	0	833	0	0	0	0	0	401	2419	916	0	0	0	0	0	404	0	966	0	0	1602	0	525	0	635	0	0	0	0	0	0	MT_Root_Pos-457	GM_Root_Pos	2419	3.38	237.1254	2.84	[M+H]+	Alanyl-Phenylalanine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	12	C12H16N2O3	O=C(O)C(NC(=O)C(N)C)CC1=CC=CC=C1	OMNVYXHOSHNURL-UHFFFAOYNA-N	HMDB=HMDB0028694,ChEBI=CHEBI:73807,Feces=HMDB0028694	237.12544:966 238.12879:186 239.13215:20	99.56774:21 120.0853:19 148.04961:18 166.07811:31 166.09116:17 237.13924:17	166.07811; C9H12NO2; O=C(O)C(N)CC1=CC=CC=C1	148.04961; C9H8O2; O=C(O)CCC1=CC=CC=C1	120.0853; C8H10N; NCCC1=CC=CC=C1		71.04729; C4H7O; CCCC=O			
Isoleucylleucine_1024	0	0	0	0	0	0	0	518	2755	0	0	0	0	0	0	586	0	1812	0	0	3982	0	0	2541	0	0	0	0	0	0	0	GM_Root_Pos-797	NT_Root_Pos	3982	3.6	245.1866	3.05	[M+H]+	Isoleucyl-Leucine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	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	245.18655:2755 246.1899:584 247.19326:169	86.09879:117 181.03719:19 207.03574:20 226.11432:17 245.16284:22 245.17537:18 245.19145:75	86.0988; C5H12N; NCC(C)CC				159.0927; C7H13NO3; O=C(O)C(N=CO)CC(C)C			
Leucylleucine_1025	1112	2488	0	0	0	0	375	2627	10853	1914	1280	0	0	0	7578	2718	0	9919	0	521	14230	0	1024	3431	980	0	0	0	660	0	0	NT_Root_Pos-894	NT_Root_Pos	14230	4.15	245.187	3.29	[M+H]+	Leucyl-Leucine	MS/MS confirmed, there is a possibility that this is an in source fragment of 302.2092 (leu-leu-gly?)	Annotated	2	Dipeptides	Dipeptides	12	C12H24N2O3	O=C(O)C(NC(=O)C(N)CC(C)C)CC(C)C	LCPYQJIKPJDLLB-UHFFFAOYNA-N	HMDB=HMDB0028933,ChEBI=CHEBI:6418;CHEBI:73531;CHEBI:73839;CHEBI:74528,Saliva=HMDB0028933,PlantCyc=L-LEUCYL-L-LEUCINE	245.187:14230 246.19035:2206 247.19371:209	86.09544:492 86.10522:17 87.09518:50 199.17499:16 199.18922:21 199.33069:16 245.17715:82 245.1884:282	86.09544; C5H12N; NCCC(C)C				159.08171; C7H13NO3; O=C(O)C(N=CO)CC(C)C			
Isoleucylisoleucine_1023	874	1734	0	0	0	0	0	2894	16982	1488	3225	652	0	0	2438	1201	0	1804	0	635	17001	0	443	0	1442	0	0	0	651	0	0	NT_Root_Pos-893	NT_Root_Pos	17001	4.23	245.187	3.44	[M+H]+	Isoleucyl-Isoleucine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	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	245.18697:17001 246.19032:2847 247.19368:426	57.12589:33 86.09772:485 87.09631:24 139.04463:26 161.46136:20 199.08975:20 199.18124:22 207.02669:74 245.18184:481 245.18951:202 245.28604:16	86.09772; C5H12N; NCC(C)CC				159.08412; C7H13NO3; O=C(O)C(N=CO)CC(C)C			
Prolylphenylalanine_1164	0	545	0	0	0	0	0	0	0	0	0	0	0	0	438	0	0	553	0	0	0	0	0	3384	0	0	0	0	0	0	0	OS_Root_Pos-852	OS_Root_Pos	3384	3.53	263.1407	2.99	[M+H]+	L-Prolyl-L-phenylalanine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	14	C14H18N2O3	O=C(O)C(NC(=O)C1NCCC1)CC2=CC=CC=C2	IWIANZLCJVYEFX-UHFFFAOYNA-N	HMDB=HMDB0011179,ChEBI=CHEBI:74795,FooDB=FDB027951,BMDB=BMDB11179	263.14069:3384 264.14404:628 265.1474:225	70.06379:41 70.0695:20 84.04456:18 116.07073:21 187.11746:28 202.10631:17 237.10745:46 237.47064:27 258.84497:18 263.13684:207	237.10745; C12H17N2O3; O=C(O)C(NC(=O)CNC)CC1=CC=CC=C1	187.11746; C8H15N2O3; O=C(O)C(NC(=O)C1NCCC1)C	116.07073; C5H12N2O; O=C(NC)CNCC	70.06379; C4H8N; N1CCCC1				
Glutamylphenylalanine (isomer of 1504)_1503	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15111	0	40125	0	0	0	0	0	0	0	0	0	0	0	0	MT_Seed_Pos-243	MT_Seed_Pos	40125	4.6	295.1295	3.04	[M+H]+	gamma-Glutamylphenylalanine	Top hit was used by considering the unique masses.	Annotated	3	Dipeptides	Dipeptides	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	295.12946:40125 296.13281:8185 297.13617:1061	79.05598:39 84.04568:170 84.05273:21 103.05657:18 105.07245:25 107.04799:563 107.06084:17 108.04982:38 108.05779:27 130.03174:20 130.04266:18 130.05244:145 131.03447:20 131.04401:35 131.05325:17 149.05748:189 149.06548:97 149.08141:18 149.12135:18 150.05939:25 150.06653:26 166.08653:613 166.09502:206 167.09184:39 173.0619:18 232.08536:35 232.104:37 258.25546:18 261.04248:20 278.10464:139 278.11923:25 294.92444:18 295.13147:931	166.08653; C9H12NO2; O=C(O)C(N)CC1=CC=CC=C1	149.05748; C9H9O2; O=C(O)CCC1=CC=CC=C1	130.05244; C5H8NO3; O=CCCC(N)C(=O)O	107.06084; C8H11; C1=CC=C(C=C1)CC	17.02105; NH3; N	59.02569; C2H5NO; N=C(O)C		
Glutamylphenylalanine (isomer of 1503)_1504	11065	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3968	0	18892	0	0	0	0	2093	0	584	366	0	0	0	0	MT_Seed_Pos-244	MT_Seed_Pos	18892	4.28	295.1295	3.14	[M+H]+	gamma-Glutamylphenylalanine	Top hit was used by considering unique masses.	Annotated	3	Dipeptides	Dipeptides	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	295.12946:18892 296.13281:2806 297.13617:554	79.05277:17 84.04154:21 84.04895:20 103.05962:35 103.065:23 120.08099:420 121.08581:37 130.04332:19 130.06885:17 132.08598:20 136.07178:20 149.05965:19 166.08633:627 167.09303:19 186.07982:18 186.08864:61 232.09712:25 233.09273:23 249.12413:19 279.11032:18 295.13153:254 295.1478:38	166.08633; C9H12NO2; O=C(O)C(N)CC=1C=CC=CC=1	120.08099; C8H10N; NCCC=1C=CC=CC=1			129.0452; C5H7NO3; O=C(O)C(N)CCCO			
Glutamyltyrosine_1642	3451	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	33695	0	140495	0	0	0	0	0	0	0	490	0	0	0	312	MT_Seed_Pos-292	MT_Seed_Pos	140495	5.15	311.1239	2.36	[M+H]+	gamma-Glutamyltyrosine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	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	311.12387:140495 312.12722:30913 313.13058:3581	81.07143:20 84.0303:21 84.03767:17 84.04649:332 85.04743:42 91.05122:60 91.06469:21 92.05794:19 93.07394:24 95.04514:36 95.04983:134 96.04872:20 96.05486:35 107.04606:19 109.33958:20 109.40269:19 112.48478:17 114.60693:18 119.02003:18 119.04913:507 119.05863:94 119.07202:20 120.0454:21 120.05219:20 120.06346:17 121.06096:17 121.06576:37 123.02049:31 123.04364:915 124.04656:17 124.05046:45 127.78097:18 128.98439:30 130.03862:17 130.04852:144 132.34264:19 132.51669:17 136.04535:21 136.05493:33 136.07684:2543 136.09126:18 137.07335:117 137.08237:208 138.08638:20 144.04308:17 146.06409:63 147.03752:141 147.04358:472 147.60159:19 148.05507:18 155.54936:17 161.06177:17 162.01089:17 164.98871:17 165.03853:34 165.05553:2462 166.0564:203 166.07005:39 166.63834:17 167.04785:21 167.06447:18 170.04997:22 174.09499:25 182.06125:21 182.08057:4614 183.08463:428 184.09563:42 200.08012:18 202.06714:21 202.07973:136 202.08833:266 202.1032:52 203.09169:39 232.79271:17 246.00807:18 248.04311:28 248.06682:25 248.09421:219 249.09422:30 250.0994:18 273.64471:27 293.11026:49 294.08774:189 294.09875:243 295.10208:27 295.11182:61 296.1134:18 311.08032:21 311.12018:4135	182.08057; C9H12NO3; O=C(O)C(N)CC1=CC=C(O)C=C1	165.05553; C9H9O3; O=C(O)CCC1=CC=C(O)C=C1	136.07684; C8H10NO; OC=1C=CC(=CC=1)CCN		129.03961; C5H7NO3; O=CC(N)CCC(=O)O			
Phenylalanylvaline_1177	0	0	0	0	0	0	0	0	738	0	480	0	0	0	769	0	0	1085	0	0	5285	0	0	0	569	0	0	0	0	0	0	NT_Root_Pos-1006	NT_Root_Pos	5285	3.72	265.1559	2.98	[M+H]+	Phenylalanyl-Valine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	14	C14H20N2O3	O=C(O)C(NC(=O)C(N)CC1=CC=CC=C1)C(C)C	IEHDJWSAXBGJIP-UHFFFAOYNA-N	HMDB=HMDB0029008,ChEBI=CHEBI:73638,Feces=HMDB0029008	265.15585:5285 266.1592:1300 267.16256:133	84.08354:22 103.05781:20 120.06399:17 120.08063:316 121.08188:16 141.0799:25 206.34628:18 219.14558:16 227.07423:33 230.0876:18 265.14807:59 265.16309:146	120.08063; C8H10N; NCCC1=CC=CC=C1				145.06744; C6H11NO3; O=C(O)C(N=CO)C(C)C			
Valylphenylalanine_1174	528	1492	0	0	0	0	0	2324	6949	964	444	0	0	0	2881	2179	0	4140	0	357	5016	0	689	0	824	0	0	0	535	0	0	NT_Root_Pos-1007	GM_Root_Pos	6949	3.84	265.1559	3.23	[M+H]+	Valyl-Phenylalanine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	14	C14H20N2O3	O=C(O)C(NC(=O)C(N)C(C)C)CC1=CC=CC=C1	GJNDXQBALKCYSZ-UHFFFAOYNA-N	HMDB=HMDB0029134,ChEBI=CHEBI:75016,Feces=HMDB0029134	265.15588:5016 266.15923:1296 267.16259:307	72.08133:71 72.08743:16 92.04885:16 106.06454:17 108.05908:17 111.02084:20 120.08676:30 121.08533:20 161.98544:16 166.0697:34 166.08731:102 176.0914:23 216.1239:19 265.1557:90	72.08133; C4H10N; NCC(C)C	166.08731; C9H12NO2; O=C(O)C(N)CC1=CC=CC=C1			99.06839; C5H9NO; O=CC(N)C(C)C	193.07437; C10H11NO3; O=C(O)C(N=CO)CC1=CC=CC=C1		
Phenylalanylisoleucine (isomer of 1328)_1329	0	686	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3659	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-1123	NT_Root_Pos	3659	3.56	279.1708	3.51	[M+H]+	Phenylalanyl-Isoleucine	Top hit was used by considering the unique masses.	Annotated	3	Dipeptides	Dipeptides	15	C15H22N2O3	O=C(O)C(NC(=O)C(N)CC1=CC=CC=C1)C(C)CC	JWBLQDDHSDGEGR-UHFFFAOYNA-N	HMDB=HMDB0028998,ChEBI=CHEBI:74717,Feces=HMDB0028998	279.17084:3659 280.17419:850 281.17755:125	113.0593:27 120.0768:100 120.08254:193 121.08167:44 130.96046:23 133.11064:32 145.01749:18 226.00557:19 233.16759:22 233.21741:41 233.29289:20 238.92928:24 261.11853:26 262.1546:17 272.19217:25 279.16061:21 279.17322:36 279.18802:38	120.0825; C8H10N; NCCC=1C=CC=CC=1				159.0907; C7H13NO3; O=C(O)C(N=CO)CC(C)C			
Leucylphenylalanine_1330	0	1267	0	0	0	0	0	1354	5420	574	418	0	0	0	893	912	0	2956	0	0	5170	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-1125	GM_Root_Pos	5420	3.73	279.1725	3.64	[M+H]+	Leucyl-phenylalanine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	15	C15H22N2O3	O=C(O)C(NC(=O)C(N)CC(C)C)CC1=CC=CC=C1	KFKWRHQBZQICHA-UHFFFAOYNA-N	HMDB=HMDB0013243,ChEBI=CHEBI:73585,FooDB=FDB006480;FDB029353,Urine=HMDB0013243,Feces=HMDB0013243,Serum=HMDB0013243,UNPD=UNPD226243	279.17249:5170 280.17584:1406 281.1792:203	86.09342:91 86.09953:131 86.1072:22 95.09064:42 112.07807:17 120.08228:22 121.09296:18 208.12459:18 252.18599:16 279.14908:28 279.16895:79	86.09342; C5H12N; NCCC(C)C	120.08228; C8H10N; NCCC=1C=CC=CC=1			193.06942; C10H11NO3; O=C(O)C(N=CO)CC1=CC=CC=C1			
Phenylalanylisoleucine (isomer of 1329)_1328	494	541	0	0	0	0	470	1014	3779	1014	1559	576	0	0	807	745	0	643	0	406	8748	0	486	0	1384	0	0	0	648	0	0	NT_Root_Pos-1124	NT_Root_Pos	8748	3.94	279.1718	3.79	[M+H]+	Phenylalanyl-Isoleucine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	15	C15H22N2O3	O=C(O)C(NC(=O)C(N)CC1=CC=CC=C1)C(C)CC	JWBLQDDHSDGEGR-UHFFFAOYNA-N	HMDB=HMDB0028998,ChEBI=CHEBI:74717,Feces=HMDB0028998	279.17184:8748 280.17519:1178 281.17855:177	104.11365:16 120.08186:652 121.06623:23 132.09856:17 234.16504:23 279.17337:194	234.16504; C14H22N2O; O=C(NCC(C)CC)C(N)CC1=CC=CC=C1	120.08186; C8H10N; NCCC1=CC=CC=C1			159.09151; C7H13NO3; O=C(O)C(N=CO)CC(C)C			
Glutamylglycine_685	0	0	0	0	0	2119	8370	0	0	5650	27173	0	0	0	3675	708	429	14538	3103	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-446	GU_Root_Pos	27173	4.43	205.0824	1.67	[M+H]+	gamma-Glutamylglycine	Top hit was used by considering the unique masses.	Annotated	3	Dipeptides	Dipeptides	7	C7H12N2O5	O=C(O)CNC(=O)CCC(N)C(=O)O	ACIJGUBIMXQCMF-UHFFFAOYNA-N	HMDB=HMDB0011667,ChEBI=CHEBI:73843;CHEBI:73845;CHEBI:133031,FooDB=FDB028356,BMDB=BMDB11667,UNPD=UNPD173365	205.08235:27173 206.0857:2870 207.08906:672	56.04893:18 74.05742:56 102.05622:189 103.0547:36 103.06039:20 104.03696:18 117.90795:18 118.0486:17 119.0511:29 120.05953:18 120.06579:20 140.03473:20 144.05237:20 144.06219:20 161.08766:21 166.9585:24 188.04997:34 205.08467:642	102.05622; C4H8NO2; O=C(O)C(N)CC	74.05742; C3H8NO; O=C(N)CC			103.02845; C3H5NO3; O=C(O)CN=CO			
Leucylglycine_548	0	0	0	0	0	0	0	1424	2965	1307	642	0	0	0	1873	584	0	1495	0	0	2292	0	1087	0	1290	0	0	0	0	0	0	GM_Root_Pos-391	GM_Root_Pos	2965	3.47	189.1226	2.08	[M+H]+	Leucyl-Glycine	MS/MS confirmed, actually, it was annotated as Alanyl-norleucine	Annotated	2	Dipeptides	Dipeptides	8	C8H16N2O3	O=C(O)CNC(=O)C(N)CC(C)C	LESXFEZIFXFIQR-UHFFFAOYNA-N	HMDB=HMDB0028929,ChEBI=CHEBI:73840;CHEBI:74534;CHEBI:133658,Feces=HMDB0028929	189.1226:2965 190.12595:268 191.12931:73	86.09104:24 86.09709:129 116.07128:27 135.02866:20 172.96848:21 189.12936:38	86.09709; C5H12N; NCC(C)CC	116.07128; C5H10NO2; O=CCNC(=O)CC			103.03227; C3H5NO3; O=C(O)CN=CO			
Glycylleucine_549	0	862	0	0	0	0	0	1553	4501	556	399	0	0	0	1692	669	0	1547	0	0	0	0	617	3562	761	0	0	0	0	0	0	GM_Root_Pos-393	GM_Root_Pos	4501	3.65	189.1232	2.5	[M+H]+	Glycylleucine	Third hit was used by considering unique masses.	Annotated	3	Dipeptides	Dipeptides	8	C8H16N2O3	O=C(O)C(NC(=O)CN)CC(C)C	DKEXFJVMVGETOO-MDOHGIEYNA-N	HMDB=HMDB0000759,ChEBI=CHEBI:73514,FooDB=FDB022228,BMDB=BMDB00759,Urine=HMDB0000759,Saliva=HMDB0000759,Feces=HMDB0000759	189.1232:4501 190.12655:909 191.12991:42	86.09635:30 86.10632:17 129.02205:20 132.09467:16 132.10339:134 143.09499:17 143.10822:29 143.11607:38 143.12262:96 171.12329:20 189.10437:21	132.1034; C6H14NO2; O=C(O)C(N)CC(C)C							
Leucylalanine_673	618	1461	0	0	0	0	0	3943	5869	2246	1012	0	0	0	1299	982	0	1800	0	0	4982	0	1203	0	2247	0	0	0	864	0	0	GM_Root_Pos-486	GM_Root_Pos	5869	3.77	203.1395	2.02	[M+H]+	Leucyl-Alanine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	9	C9H18N2O3	O=C(O)C(NC(=O)C(N)CC(C)C)C	HSQGMTRYSIHDAC-UHFFFAOYNA-N	HMDB=HMDB0028922,ChEBI=CHEBI:73527,Feces=HMDB0028922	203.13948:5869 204.14283:852 205.14619:160	70.02925:22 86.09695:224 96.96096:17 145.92891:21 176.14308:18 203.10614:20 203.14401:17	86.09695; C5H12N; NCCC(C)C				117.04706; C4H7NO3			
Alanylleucine (isomer of 675)_674	0	508	0	0	0	0	0	622	2149	0	0	0	0	0	734	0	0	1147	0	0	1680	0	0	1168	0	0	0	0	0	0	0	NT_Root_Pos-575	GM_Root_Pos	2149	3.33	203.1401	2.36	[M+H]+	Alanyl-Leucine	MS/MS confirmed, actually, it was annotated as Alanyl-norleucine	Annotated	2	Dipeptides	Dipeptides	9	C9H18N2O3	O=C(O)C(NC(=O)C(N)C)CC(C)C	RDIKFPRVLJLMER-UHFFFAOYNA-N	HMDB=HMDB0028691,ChEBI=CHEBI:73770;CHEBI:73838;CHEBI:74389,Saliva=HMDB0028691,Feces=HMDB0028691,PlantCyc=CPD-13398	203.14006:1680 204.14341:324 205.14677:67	86.09992:51 132.0979:48 157.05473:55 157.13422:17 166.09303:20 203.13988:98	157.0547; C8H17N2O; O=C(NCCC(C)C)C(N)C	132.0979; C6H14NO2; O=C(O)C(N)CC(C)C	86.0999; C5H12N; NCCC(C)C					
Alanylleucine (isomer of 674)_675	944	2637	627	0	0	0	0	2078	10008	1040	983	604	0	0	3049	1478	0	4273	0	738	7152	0	1607	5438	2179	0	0	0	401	0	0	GM_Root_Pos-485	GM_Root_Pos	10008	4	203.1394	2.48	[M+H]+	Alanyl-Leucine	MS/MS confirmed, actually, it was annotated as Alanyl-norleucine	Annotated	2	Dipeptides	Dipeptides	9	C9H18N2O3	O=C(O)C(NC(=O)C(N)C)CC(C)C	RDIKFPRVLJLMER-UHFFFAOYNA-N	HMDB=HMDB0028691,ChEBI=CHEBI:73770;CHEBI:73838;CHEBI:74389,Saliva=HMDB0028691,Feces=HMDB0028691,PlantCyc=CPD-13398	203.1394:10008 204.14275:2197 205.14611:143	72.08522:21 86.09552:60 95.05035:21 132.10191:176 132.11186:20 133.11194:20 157.12494:71 157.13367:17 186.95142:27 197.13376:18 203.13519:221 203.14395:66	157.12494; C8H17N2O; O=C(NCCC(C)C)C(N)C	132.10191; C6H14NO2; O=C(O)C(N)CC(C)C	86.09552; C5H12N; NCCC(C)C					
Isoleucylserine_818	0	557	0	0	0	0	0	1340	2910	937	0	0	0	0	1071	871	0	1353	0	0	2155	0	410	1309	722	0	0	0	0	0	0	NT_Root_Pos-698	GM_Root_Pos	2910	3.46	219.1356	1.8	[M+H]+	Isoleucyl-Serine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	9	C9H18N2O4	O=C(O)C(NC(=O)C(N)C(C)CC)CO	TWVKGYNQQAUNRN-UHFFFAOYNA-N	HMDB=HMDB0028916,ChEBI=CHEBI:74078,Feces=HMDB0028916	219.13557:2155 220.13892:443 221.14228:139	86.09673:124 87.1021:24 121.56659:30 219.12894:40	86.09673; C5H12N; NCC(C)CC				133.03221; C4H7NO4; OCC(NC=O)C(O)=O			
Serylleucine_819	734	1483	0	0	0	0	0	4373	11180	4360	0	0	0	0	7229	2697	0	8590	0	901	3774	0	1588	5417	2190	0	0	0	409	0	0	GM_Root_Pos-599	GM_Root_Pos	11180	4.05	219.1346	2.38	[M+H]+	L-Seryl-L-leucine	MS/MS confirmed	Annotated	2	Dipeptides	Dipeptides	9	C9H18N2O4	O=C(O)C(NC(=O)C(N)CO)CC(C)C	NFDYGNFETJVMSE-UHFFFAOYNA-N	HMDB=HMDB0029043,ChEBI=CHEBI:74815,Feces=HMDB0029043	219.13455:11180 220.1379:2272 221.14126:643	60.04458:17 83.07256:17 86.09562:119 87.05434:25 99.0968:22 132.10103:329 155.11688:49 173.13005:172 175.0901:45 201.12773:45 219.1153:39 219.13336:291	132.10103; C6H13NO2; O=C(O)C(N)CC(C)C				87.03233; C3H5NO2; O=C(O)C(N)C	46.00541; CH2O2; O=CO		
6,7-Dihydroxycoumarin_465	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2281	0	0	0	0	0	0	6,7-Dihydroxycoumarin	ST_LeafStem_Pos	2281	3.36	179.03389	2.87	[M+H]+	7,8-dihydroxy-2H-chromen-2-one	Standard confirmed, but the hydroxy positions are different from the standard.	Validated	1	Daphnetin and derivatives	Daphnetin 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		70.00097:24 77.03152:27 77.0406:62 105.03461:113 117.0313:85 123.04321:795 123.52605:19 133.02921:454 135.0437:54 136.72366:17 137.49942:27 150.03928:23 150.97063:30 151.03128:118 151.04114:217 178.0313:23 178.04253:26 179.0034:85 179.03397:3219					27.99518; CO; C=O	46.00386; CH2O2; O=CO	55.99076; C2O2; O=C(O)C	
Coumarin base + 1O, 1MeO, O-Hex_578	0	0	0	0	32070	729	2732	0	0	916	1527	0	0	0	0	0	0	0	0	12571	4750	0	0	0	0	0	0	0	0	0	0	AT_Root_Pos-275	AT_Root_Pos	32070	4.51	193.0495	3.11	[M-C6H10O5+H]+	Scopolin	The structure was used by considering unique masses, the ion is actually Hex loss's ion by in source fragment.	Annotated	3	Coumarin and derivatives	Coumarin and derivatives	16 (10)	C16H18O9	O=C2OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(OC)C=C3(C=C2)	SGTCGCCQZOUMJJ-UHFFFAOYNA-N	KNApSAcK=C00002500,ChEBI=CHEBI:16065,FooDB=FDB012168,PubChem=439514;346340,PlantCyc=SCOPOLIN,UNPD=UNPD168631;UNPD4519;UNPD45343;UNPD66407;UNPD90579	193.04948:32070 194.05283:8102 195.05619:925	67.04925:24 77.03804:19 79.86176:17 94.02686:20 94.04668:20 101.2836:17 116.95266:17 122.03304:73 122.04151:18 133.02661:273 137.06369:37 137.79631:29 138.06409:17 150.03339:37 161.02228:44 165.06247:21 167.65652:20 168.24586:18 178.03084:137 179.02921:18 188.50536:17 192.03938:17 192.04897:25 193.0507:1902	193.0507; C10H9O4; O=C1OC2=CC(OC)=C(O)C=C2(C=C1)	133.02661; C8H5O2; OC1=CC=C(O)C(C=C)=C1			60.02409; C2H4O2; O=COC			
6-Methoxy-7-hydroxycoumarin_579	0	0	0	0	7807	1229	0	0	550	385	0	0	0	0	0	0	0	0	0	4474	36738	0	0	0	0	0	0	0	0	0	0	6-Methoxy-7-hydroxycoumarin	NT_Root_Pos	36738	4.57	193.04954	4.24	[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		65.03964:23 66.03822:43 66.04725:57 67.04958:46 76.47094:21 77.02661:17 77.0323:53 77.04005:211 77.64818:18 78.0369:33 78.04238:19 81.03366:159 82.03445:44 82.06653:18 85.69479:20 90.04384:30 94.04057:370 95.04224:46 104.05637:22 105.03043:170 106.03616:24 107.04388:21 107.04981:26 109.07127:30 110.7975:25 111.95727:23 114.01492:25 117.02384:27 117.04005:88 119.04513:46 120.42652:37 121.01009:24 121.0207:88 121.02897:85 121.03759:31 122.008:42 122.0206:45 122.03503:1089 122.80789:18 123.03536:21 123.04359:82 125.81474:21 126.7016:20 129.84515:17 130.83093:23 132.99304:45 133.00131:20 133.02768:3660 133.97182:17 133.9814:24 134.0071:23 134.0304:300 134.04308:23 134.14604:20 134.70293:18 135.03967:17 135.59537:25 135.76376:20 135.92326:20 135.93179:24 136.60419:17 137.05925:1483 137.07478:48 137.91312:19 138.06491:91 141.07658:17 143.20218:29 143.37357:18 147.04036:67 149.02681:41 149.05643:195 149.06497:184 149.89539:24 150.02805:435 150.03435:416 150.88086:21 151.02965:26 152.04346:21 153.96016:18 158.80371:22 161.02138:235 162.02621:37 162.06619:34 164.04773:118 165.0538:675 166.04747:35 166.05591:21 174.26164:27 176.96861:17 177.01407:73 177.02573:51 178.02553:2744 179.0117:53 179.03117:214 179.38052:17 180.02974:46 181.73811:26 183.67377:29 187.41312:17 192.04134:286 192.06932:46 192.59428:19 192.83018:31 192.95515:33 192.98917:24 193.0112:57 193.04922:17044 193.08951:182 193.12221:18	193.04922; C10H9O4; O=C1OC2=CC(O)=C(OC)C=C2(C=C1)	178.02553; C9H6O4; O=C1OC2=CC(O)=C(O)C=C2(C=C1)	133.02768; C8H5O2; OC1=CC=C(C=C)C(O)=C1		15.02369; CH3; C	60.02154; C2H4O2; O=C(O)C		
Scoparone_699	0	0	0	0	0	0	0	0	0	1992	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2179	0	0	0	Scoparone	ZM_Leaf_Pos	2179	3.34	207.06519	5	[M+H]+	Scoparone	Standard confirmed	Validated	1	Coumarin and derivatives	Coumarin and derivatives	11	C11H10O4	O=C1OC2=CC(OC)=C(OC)C=C2(C=C1)	GUAFOGOEJLSQBT-UHFFFAOYSA-N	HMDB=HMDB0030818,KNApSAcK=C00002498,ChEBI=CHEBI:9055,FooDB=FDB002774,NANPDB=NANPDB_1742;NANPDB_3603;NANPDB_4525,PubChem=8417,PlantCyc=CPD-14452;CPD-9836,UNPD=UNPD66361		77.0415:57 78.04695:48 79.05471:136 80.06174:24 89.03924:95 90.04875:112 91.03931:24 91.05405:297 102.04687:28 103.0415:33 104.05479:37 105.0341:57 106.04021:18 106.04787:21 107.04935:925 107.06166:14 108.04594:18 108.05757:230 109.05712:19 117.02512:20 117.03239:18 117.52409:28 118.03449:17 118.04145:42 118.31796:29 119.04548:46 119.05031:109 119.06172:18 120.05437:21 120.06116:18 121.02538:64 121.04256:20 121.05338:27 121.06509:171 121.15308:22 122.03617:17 122.07256:27 123.07719:24 124.08765:27 124.85536:17 127.69841:25 128.02832:21 129.03271:62 131.6402:28 132.79535:26 133.0078:20 133.02527:35 134.03395:123 134.04343:19 135.02798:58 135.04492:437 135.0536:68 135.62607:44 135.9753:37 136.05119:444 136.06198:59 137.04759:27 137.06189:17 138.06262:19 142.28079:22 143.95728:24 145.02554:80 146.03535:663 147.04091:185 147.05304:26 147.40581:21 148.03204:20 148.05061:643 149.04094:41 149.05704:17 149.06325:20 150.05614:18 151.04976:22 151.07492:3577 151.12013:40 151.61194:20 152.07697:290 152.08533:84 153.07822:70 153.09026:45 155.21761:17 156.57043:20 156.6537:21 156.87146:17 156.90466:20 158.13628:20 158.95944:17 161.30292:22 162.00806:17 162.02721:128 162.03772:101 163.0376:746 163.04399:682 163.06439:20 163.07343:58 163.09348:31 164.03021:20 164.04724:242 165.03537:20 165.04663:37 173.0229:39 173.43141:29 174.03447:65 175.02252:27 175.02995:22 175.04077:42 175.04832:21 176.04846:24 178.05589:25 178.06342:108 179.06982:1247 179.78853:21 181.07748:57 189.26598:46 191.02109:217 191.034:1832 191.06693:17 191.27917:28 192.03983:1444 192.16605:21 193.02682:19 193.04262:145 203.03539:18 203.94324:20 204.09:21 205.70921:20 206.03516:20 206.05849:629 206.16405:20 206.24373:20 206.79048:18 207.03474:19 207.065:22831 207.10616:428	207.065; C11H11O4; O=C1OC2=CC(OC)=C(OC)C=C2(C=C1)	151.07492; C9H11O2; O(C=1C=CC(=CC=1(OC))C)C			27.99518; CO; C=O	27.9949; CO; C=O		
Coumestan base + 2O_1195	0	0	0	0	0	0	2566	0	56800	0	1676	0	0	0	0	0	0	610	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-997	GM_Root_Pos	56800	4.75	269.045	5.97	[M+H]+	Coumesterol	MS/MS confirmed	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	269.04501:56800 270.04836:15924 271.05172:47786	67.02278:32 68.99213:20 69.0355:26 91.05294:35 91.05923:24 94.03574:20 95.06182:18 103.05443:18 103.0623:21 109.02617:21 109.10255:17 115.05688:211 116.05158:22 119.04663:57 122.03244:27 127.05007:28 127.058:60 128.05823:140 128.06563:135 129.06383:17 129.07318:17 131.05011:55 131.07552:17 135.03062:18 139.06207:20 139.67679:35 141.0674:173 141.07329:216 141.08263:20 142.06454:21 142.07657:41 143.05219:37 144.05559:18 144.06119:17 145.02925:36 147.03842:21 147.04906:18 148.56653:18 148.99454:18 149.02475:64 149.03284:17 150.21967:36 151.05482:18 151.06046:17 152.06674:43 152.9995:36 153.0192:191 155.05659:24 155.75014:22 156.06361:17 157.06395:307 158.06834:42 158.07729:28 159.03935:52 161.0258:17 165.02599:21 167.05496:20 168.05466:79 169.0583:60 169.06433:176 169.9039:23 170.07199:44 173.06557:23 175.41017:20 179.0536:20 180.14632:19 183.03915:58 183.12192:25 185.04352:37 185.06612:54 186.05511:17 186.06709:18 187.03828:18 189.13249:31 194.2605:19 195.02475:18 195.04131:28 196.05574:19 197.05901:1133 197.78461:19 198.06396:158 198.08073:28 207.48656:20 211.05028:32 212.04802:33 212.86136:23 213.05449:904 213.74585:21 214.04543:23 214.05943:228 214.54538:18 215.06277:16 215.07317:66 215.58136:20 216.06459:53 216.07225:37 225.05792:212 225.07262:17 226.05185:38 226.06038:46 226.0686:38 228.04822:17 237.65253:29 241.03346:82 241.05029:700 241.07578:21 242.04231:30 242.05421:102 242.24854:17 243.06355:111 243.15248:20 244.09328:19 244.41939:17 251.16402:32 251.48103:25 252.04625:18 252.39723:18 253.02933:24 253.05055:66 254.04597:17 267.02609:39 268.03644:207 268.05945:21 269.0061:45 269.0145:16 269.04498:6005 269.17642:19	269.04498; C15H9O5; O=C3OC=1C=C(O)C=CC=1C=4OC=2C=C(O)C=CC=2C3=4				27.99469; CO; C=O	43.98706; CO2; O=CO		
Coumestan base + 2O, O-Hex_2338	0	0	0	0	0	0	0	0	7034	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2056	GM_Root_Pos	7034	3.85	431.0982	4.38	[M+H]+	Coumestrin	Second hit was used by considering unique masses.	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	431.09818:7034 432.10153:1574 433.10489:482	96.04333:20 152.70032:18 159.09441:30 197.06287:94 198.06082:20 208.05016:20 213.05379:64 241.05156:123 269.01505:21 269.04053:740 269.05377:137 270.03583:60 270.05017:125 271.04633:19 272.05783:19 413.21725:20 430.28021:54 431.09393:392 431.11337:184	269.04053; C15H9O5; O=C3OC=1C=C(O)C=CC=1C=4OC=2C=C(O)C=CC=2C3=4				162.0518; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Coumestan base + 2O, O-HexPyruvate_2730	0	0	0	0	0	0	0	0	13595	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2311	GM_Root_Pos	13595	4.13	517.0992	4.82	[M+H]+	Coumesterol+HexPyruvate	New metabolite was suggested	Annotated	3	Coumestans O-glycosides	Coumarin and derivatives	24	C24H20O13	CC(=O)C(=O)OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O	QOPYFNWCIBACEH-UHFFFAOYNA-N	NA	517.09924:13595 518.10259:4841 519.10595:906	68.99701:17 85.02881:47 87.00191:28 97.02699:18 105.01642:24 109.03004:80 119.26988:19 127.03528:17 127.04052:41 145.04492:20 148.078:18 157.06845:26 177.04051:18 189.0309:19 197.06836:17 198.06245:26 202.40953:19 213.05673:21 231.04994:18 233.04704:29 241.05438:41 242.04153:24 251.10255:19 260.08975:18 269.01416:36 269.04486:1688 270.039:65 270.04755:124 270.05966:33 271.02594:17 271.04285:17 271.07965:17 279.10712:21 292.84479:28 315.99203:20 357.14023:17 409.03241:19 437.84671:20 486.11819:32 499.07071:19 500.71164:28 517.09967:357	269.04498; C15H9O5; O=C3OC=1C=C(O)C=CC=1C=4OC=2C=C(O)C=CC=2C3=4				248.053217; C9H12O8; OC1COC(COC(=O)CC(O)=O)C(O)C1O			
Coumaroyl putrescin_943	0	0	0	0	0	0	0	0	0	389	0	634	640	0	0	0	0	1764	0	0	0	0	2933	11872	0	6706	0	0	1608	0	943	OS_Root_Pos-712	OS_Root_Pos	11872	4.07	235.1447	2.67	[M+H]+	4-Coumaroylputrescine	Top hit was used by considering the unique masses.	Annotated	3	Coumaric acid and derivatives	Coumaric acid and derivatives	13	C13H18N2O2	O=C(C=CC1=CC=C(O)C=C1)NCCCCN	CJHDBEPXEKGBDW-UHFFFAOYSA-N	HMDB=HMDB0033461;HMDB0139874,ChEBI=CHEBI:70431,FooDB=FDB011503,PubChem=6439562,UNPD=UNPD126780;UNPD226486	235.14467:11872 236.14802:2847 237.15138:458	89.10137:17 89.10718:17 90.1125:17 91.057:17 103.62458:16 116.78331:33 119.04948:189 120.04969:20 122.06045:23 147.04546:858 147.09247:17 148.04837:36 148.06142:23 149.05154:21 218.11295:74 218.12813:78 219.11632:28 219.12511:21 229.16049:18 235.10757:38 235.14456:743	147.04546; C9H7O2; O=CC=CC1=CC=C(O)C=C1	119.04948; C8H7O; OC1=CC=C(C=C)C=C1			88.1000; C4H12N2; NCCCCN	17.025; NH3; N		32.0156; CH4O; OC
Coumaroyl agmatine (isomer of 1297)_1296	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4272	0	0	0	0	0	0	0	438	0	0	0	0	0	0	MT_RipePod_Pos-189	MT_RipePod_Pos	4272	3.63	277.1661	2.85	[M+H]+	4-Hydroxycinnamoylagmatine	Isomer of 1297 with 0.2 min RT shift	Annotated	3	Coumaric acid and derivatives	Coumaric acid and derivatives	14	C14H20N4O2	O=C(C=CC1=CC=C(O)C=C1)NCCCCNC(=N)N	AKIHYQWCLCDMMI-UHFFFAOYSA-N	HMDB=HMDB0033460,KNApSAcK=C00028060,ChEBI=CHEBI:32818;CHEBI:58644;CHEBI:86078;CHEBI:86080;CHEBI:86083;CHEBI:86085,FooDB=FDB011502,PubChem=25245514;5280691,PlantCyc=N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID,UNPD=UNPD159410;UNPD99005	277.16614:4272 278.16949:634 279.17285:146	72.08006:17 114.10037:24 119.05127:25 147.0356:22 147.04369:110 231.92029:20 260.13498:17 277.16315:285	147.0439; C9H7O2; O=CC=CC1=CC=C(O)C=C1				130.1204; C5H14N4; NCCCCNC(N)=N			
Coumaroyl agmatine (isomer of 1296)_1297	0	0	0	0	0	0	0	0	0	0	0	0	733	0	0	0	4597	0	0	0	0	0	0	756	0	0	0	0	0	0	0	MT_RipePod_Pos-190	MT_RipePod_Pos	4597	3.66	277.1671	3.07	[M+H]+	4-Hydroxycinnamoylagmatine	Top hit was used by considering the unique masses.	Annotated	3	Coumaric acid and derivatives	Coumaric acid and derivatives	14	C14H20N4O2	O=C(C=CC1=CC=C(O)C=C1)NCCCCNC(=N)N	AKIHYQWCLCDMMI-UHFFFAOYSA-N	HMDB=HMDB0033460,KNApSAcK=C00028060,ChEBI=CHEBI:32818;CHEBI:58644;CHEBI:86078;CHEBI:86080;CHEBI:86083;CHEBI:86085,FooDB=FDB011502,PubChem=25245514;5280691,PlantCyc=N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID,UNPD=UNPD159410;UNPD99005	277.16705:4597 278.1704:823 279.17376:105	91.06002:25 98.05714:17 119.05042:17 147.04387:138 260.13281:35 277.16422:244	147.0439; C9H7O2; O=CC=CC1=CC=C(O)C=C1				130.1204; C5H14N4; NCCCCNC(N)=N			
Coumaroyl tyramine_1370	808	0	0	0	0	0	0	0	0	0	0	0	953	0	0	0	7859	0	0	1655	646	0	0	0	802	8217	0	0	0	0	0	ST_Root_Pos-845	ST_Root_Pos	8217	3.91	284.1285	5.06	[M+H]+	N-(p-Hydroxyphenyl)ethyl p-hydroxycinnamide	Top hit was used by considering the unique masses.	Annotated	3	Coumaric acid and derivatives	Coumaric acid and derivatives	17	C17H17NO3	O=C(C=CC1=CC=C(O)C=C1)NCCC2=CC=C(O)C=C2	RXGUTQNKCXHALN-UHFFFAOYSA-N	HMDB=HMDB0039521,KNApSAcK=C00027418;C00028801;C00034085,ChEBI=CHEBI:65665,FooDB=FDB004679;FDB019132;FDB020357;FDB031080,PubChem=5372945,PlantCyc=CPD-8943,UNPD=UNPD127539;UNPD41257;UNPD213692	284.12854:8217 285.13189:3829 286.13525:450	91.05277:31 91.05913:18 93.07096:58 119.04571:22 119.0503:24 119.05811:20 121.06281:236 122.06994:22 147.02994:20 147.04393:876 147.06517:23 148.04688:81 148.05577:54 155.9422:19 283.17383:20 284.09567:20 284.12573:417 284.14581:23	147.04393; C9H7O2; O=CC=CC1=CC=C(O)C=C1	121.06281; C8H9O; OC1=CC=C(C=C1)CC			137.0818; C8H11NO; NCCC1=CC=C(O)C=C1			
Dicoumaroyl Spermidine_2388	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	55867	349	ZM_Seed_Pos-387	ZM_Seed_Pos	55867	4.75	438.2398	3.83	[M+H]+	N1,N10-Dicoumaroylspermidine	Top hit was used by considering the unique masses.	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	438.23978:55867 439.24313:20006 440.24649:3626	72.0793:24 72.08336:35 113.0742:18 119.04462:21 119.05199:38 129.13667:27 138.05794:16 146.16612:24 147.02777:23 147.04401:1055 147.8878:16 148.04007:30 148.04999:162 149.05345:30 155.1042:18 156.11182:16 156.11772:28 162.09912:29 171.15251:18 172.14275:34 176.09184:33 176.60718:18 181.42245:20 186.05902:17 203.11703:57 203.1299:37 203.58372:16 204.0649:18 204.10275:1224 205.10693:179 208.86426:17 215.34647:17 218.0354:18 218.12488:49 219.11725:27 221.12463:84 222.12532:16 222.13463:33 249.24297:25 252.24872:20 265.72052:16 274.18976:46 274.20645:38 275.17502:265 275.19684:23 276.17194:70 276.18195:73 276.19891:22 292.20547:934 293.20074:172 293.21442:86 294.19168:17 294.21231:37 295.21381:23 318.18729:35 367.1564:17 396.23242:16 420.22269:21 421.20752:58 421.23175:56 422.17557:16 422.21127:66 438.14746:49 438.23956:4160	292.20547; C16H26N3O2; O=C(C=CC1=CC=C(O)C=C1)NCCCNCCCCN	204.10275; C12H14NO2; O=C(C=CC1=CC=C(O)C=C1)NCCC	147.04401; C9H7O2; O=CC=CC1=CC=C(O)C=C1		145.157897624; C7H19N3; NCCCCNCCCN			
Tricoumaroyl spermidine (isomer of 2951)_2952	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3716	0	0	0	0	0	0	0	0	0	0	0	0	0	0	362	0	MT_Flower_Pos-1270	MT_Flower_Pos	3716	3.57	584.2795	5.52	[M+H]+	tricoumaroyl spermidine	isomer of 2951	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	584.27954:3716 585.28289:1094 586.28625:250	147.04425:41 148.04445:29 204.10486:39 205.09396:22 397.45496:27 420.22501:78 421.22314:57 421.2522:20 438.228:71 438.24142:53 584.27979:233	438.228; C25H32N3O4; O=C(C=CC1=CC=C(O)C=C1)NCCCN(C(=O)C=CC2=CC=C(O)C=C2)CCCCN	420.22501; C25H30N3O3; O=C(C=CC1=CC=C(O)C=C1)NCCCCNCCCNCC=CC2=CC=C(O)C=C2	204.1049; C12H14NO2; O=C(C=CC1=CC=C(O)C=C1)NCCC	147.0442; C9H7O2; O=CC=CC1=CC=C(O)C=C1	146.0384; C9H6O2; O=CC=CC1=CC=C(O)C=C1			
Tricoumaroyl spermidine (isomer of 2952)_2951	0	0	0	0	0	0	0	0	0	0	0	0	5067	612	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-1854	LE_LeafStem_Pos	5067	3.7	584.2744	5.62	[M+H]+	tricoumaroyl spermidine	Top hit was used by considering the unique masses.	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	584.27441:5067 585.27776:2592 586.28112:607	127.02066:17 147.04263:27 147.0507:19 155.12662:16 156.10143:23 204.09003:17 204.10031:45 204.11192:88 217.14313:19 218.11433:21 219.12271:16 275.14078:25 275.17773:44 292.20285:31 292.21579:16 318.17383:21 413.74667:17 420.05988:16 420.22025:34 420.24023:24 421.22058:34 438.20871:57 438.24039:261 439.22961:59 439.24551:100 565.21808:20 584.27991:525 584.31171:23	438.24039; C25H32N3O4; O=C(C=CC1=CC=C(O)C=C1)NCCCN(C(=O)C=CC2=CC=C(O)C=C2)CCCCN	204.11192; C12H14NO2; O=C(C=CC1=CC=C(O)C=C1)NCCC	147.04263; C9H7O2; O=CC=CC1=CC=C(O)C=C1		146.03952; C9H6O2; O=CC=CC1=CC=C(O)C=C1	145.157897624; C7H19N3; NCCCCNCCCN		
Dicaffeoyl Coumaroyl Spermidine_3046	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1448	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Flower_Pos-1297	MT_Flower_Pos	1448	3.16	616.2651	5	[M+H]+	UNPD130024	Top hit was used by considering the unique masses.	Annotated	3	Coumaric acid and derivatives	Coumaric acid and derivatives	34	C34H37N3O8	O=C(C=CC1=CC=C(O)C=C1)NCCCN(C(=O)C=CC=2C=CC(O)=C(O)C=2)CCCCNC(=O)C=CC=3C=CC(O)=C(O)C=3	XYBWBOHZMFLRBQ-UHFFFAOYSA-N	UNPD=UNPD130024	616.26508:1448 617.26843:272 618.27179:64	147.05153:19 204.11354:21 220.09276:96 291.16422:17 402.00562:24 435.08478:17 437.20468:20 452.21295:17 454.19495:17 454.23465:128 455.2247:17 455.23795:19 455.26157:20 456.23376:27 565.31451:20 615.26855:18 616.25507:17 616.27582:46	147.05153; C9H7O2; O=CC=CC1=CC=C(O)C=C1				162.03045; C9H6O3; O=CC=CC=1C=CC(O)=C(O)C=1			
Flavone base + 3O, O-HexA-coumaroylHexA_3300	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1896	9546	326	0	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_LeafStem_Pos-820	MT_LeafStem_Pos	9546	3.98	769.1596	4.77	[M+H]+	Apigenin coumaroylGlucA + GluA	MS/MS confirmed	Annotated	2	Coumaric acid flavone O-glycosides-Flavone+3O	Coumaric acid and derivatives	36	C36H32O19	OC1C(O)C(OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C1OC1OC(C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O)C(O)=O	NCJNNMWJQIKYLO-XCVCLJGONA-N	NA	769.15961:9546 770.16296:3347 771.16632:874	124.04715:18 147.04144:187 148.04335:30 160.50734:18 169.06564:17 177.05502:17 187.07295:44 189.04745:19 230.05624:198 230.60201:19 231.06013:25 243.06212:17 244.06812:17 259.06741:18 264.25516:17 269.0437:57 269.05374:23 270.06195:18 270.94839:26 271.01935:20 271.06226:789 272.05069:27 272.06384:128 287.89362:29 305.04816:20 305.07144:39 323.03223:18 323.07117:112 323.08292:170 324.07605:48 325.09006:18 424.14206:20 447.08664:55 447.10406:62 448.0892:18 449.10495:23 451.62964:17 769.10303:18 769.16394:527 769.2522:19	271.05823; C15H11O5; O=C(OCC(O)C(O)C)C=CC=1C=CC=C(OC)C=1	147.04144; C9H7O2; O=CC=CC1=CC=C(O)C=C1			176.02606; C6H8O6; O=C(O)C1OCC(O)C(O)C1(O)			
Coumaric acid (isomer of 192, 194)_189	0	0	0	0	0	0	0	4307	615	9200	0	0	0	1398	0	0	0	0	0	0	0	0	0	1119	0	0	0	0	0	0	0	GU_LeafStem_Pos-146	GU_LeafStem_Pos	9200	3.96	147.0447	2.71	[M+H-H2O]+	4-Hydroxycinnamic acid	MS/MS confirmed	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	147.04469:9200 148.04804:1050 149.0514:128	91.05051:16 91.05697:95 119.04687:183 119.05726:47 128.94096:21 129.02963:44 146.82812:25 147.02138:22 147.04124:234 147.04831:371	147.04831; C9H7O2; O=CC=CC1=CC=C(O)C=C1	119.04687; C8H7O; OC1=CC=C(C=C)C=C1			27.98973; CO; C=O			
Coumaric acid (isomer of 189, 194)_192	0	0	0	0	0	0	0	7714	0	0	0	1198	0	0	0	0	0	0	0	0	0	0	0	0	566	0	0	0	0	0	0	GM_LeafStem_Pos-103	GM_LeafStem_Pos	7714	3.89	147.0443	2.98	[M+H-H2O]+	4-Hydroxycinnamic acid	isomer of 189	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	147.04433:7714 148.04768:725 149.05104:47	91.04756:17 91.05298:35 91.05927:36 119.04948:161 129.01631:26 147.03047:23 147.04617:322	147.0462; C9H7O2; O=CC=CC1=CC=C(O)C=C1	119.0496; C8H7O; OC1=CC=C(C=C)C=C1			27.9967; CO; C=O			
Coumaric acid (isomer of 189, 192)_194	638	0	0	0	0	1917	502	4925	0	2253	0	1444	0	1107	600	1189	0	0	0	491	0	0	0	0	0	0	0	1071	947	0	0	GU_LeafStem_Pos-145	GM_LeafStem_Pos	4925	3.69	147.0446	3.14	[M+H-H2O]+	m-Coumaric acid	MS/MS confirmed	Annotated	2	Coumaric acid and derivatives	Coumaric acid and derivatives	9	C9H8O3	O=C(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	147.04462:2253 148.04797:419 149.05133:85	84.04691:28 91.05412:20 98.51582:18 112.95802:17 119.04991:49 120.05363:20 147.04269:205 147.08083:28	147.04269; C9H7O2; O=CC=CC1=CC=CC(O)=C1	119.04991; C8H7O; OC=1C=CC=C(C=C)C=1			27.9928; CO; C=O			
trans-4-Coumaric acid_342	1384	0	0	0	0	0	476	1222	0	911	0	0	0	0	1489	1209	0	902	0	0	0	0	370	6780	0	0	0	544	0	0	411	trans-4-Coumaric acid	OS_Root_Pos	6780	3.83	165.05462	4.01	[M+H]+	trans-4-Coumaric 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		77.03814:17 91.05431:178 92.05368:33 95.0505:28 99.55726:21 119.02806:17 119.04642:365 119.05334:318 147.04411:2127 147.36191:20 148.03932:50 148.049:172 152.54575:17 165.05437:143 165.06223:56	165.05437; C9H9O3; O=C(O)C=CC1=CC=C(O)C=C1	147.04411; C9H7O2; O=CC=CC1=CC=C(O)C=C1	119.04642; C8H7O; OC1=CC=C(C=C)C=C1		18.0181; H2O; O	27.9907; CO; C=O	46.0158; CH2O2; O=CO	
Methyl cinnamate_317	0	0	1924	353	2237	0	0	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_Pos-126	AT_Root_Pos	2237	3.35	163.0745	2.87	[M+H]+	Methyl cinnamate	Top hit was used by considering unique masses.	Annotated	3	Cinnamic acid and derivatives	Cinnamic acid and derivatives	10	C10H10O2	O=C(OC)C=CC1=CC=CC=C1	CCRCUPLGCSFEDV-UHFFFAOYSA-N	HMDB=HMDB0033833,ChEBI=CHEBI:6857,YMDB=YMDB01744,FooDB=FDB012001;FDB029756,NANPDB=NANPDB_1994,STOFF=STOFF_7065,PubChem=637520,PlantCyc=CPD-6421,UNPD=UNPD106895;UNPD156802;UNPD213800	163.07448:2237 164.07783:920 165.08119:98	103.05395:17 104.05964:24 131.05005:156 132.05093:24 159.11894:17	131.05005; C9H7O; O=CCCC=1C=CC=CC=1				32.02445; CH4O; CO	27.9961; CO; O=C		
Methoxycinnamic acid_477	0	0	903	0	4078	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2621	0	0	0	0	0	0	0	0	0	AT_Root_Pos-200	AT_Root_Pos	4078	3.61	179.0707	3.32	[M+H]+	4-Methoxycinnamic acid	Top hit was used by considering unique masses.	Annotated	3	Methoxycinnamic acids and derivatives	Cinnamic acid and derivatives	10	C10H10O3	O=C(O)C=CC1=CC=C(OC)C=C1	AFDXODALSZRGIH-UHFFFAOYSA-N	HMDB=HMDB0002040;HMDB0135651,ChEBI=CHEBI:48541,FooDB=FDB002667,BMDB=BMDB02040,Urine=HMDB0002040,Serum=HMDB0002040,PlantCyc=CPD-11884,UNPD=UNPD131544;UNPD164936;UNPD228380	179.07066:4078 180.07401:1121 181.07737:164	65.03801:31 91.04882:17 119.0555:19 147.04314:51 148.04387:64 161.06099:17 162.06624:22 179.06351:54 179.07135:120	179.06351; C10H10O3; O=CCCC=1C=CC(OC)=C(O)C=1	148.04387; C9H8O2; OC=1C=CC(C=C)=CC=1(OC)			32.02821; CH4O; CO	60.01585; C2H4O2; O=C(O)C		
Cinnamoyl putrescin_823	0	0	0	0	0	0	0	0	0	0	0	415	0	2408	0	0	0	0	0	835	4337	0	0	0	0	2220	0	0	0	0	0	NT_Root_Pos-699	NT_Root_Pos	4337	3.64	219.1507	3.7	[M+H]+	N-cinnamoylputrescin	New structure was suggested, by considering unique mass,	Annotated	3	Cinnamic acid and derivatives	Cinnamic acid and derivatives	13	C13H18N2O	NCCCCNC(=O)\C=C\C1=CC=CC=C1	UYLFIIUIXMINML-CMDGGOBGSA-N	NA	219.15065:4337 220.154:753 221.15736:146	77.04165:16 103.05578:16 113.93858:18 131.05202:235 133.05315:57 202.12079:55 202.13489:36 219.1564:182	131.052; C9H7O				17.02151; H3N; N	71.08287; C4H9N; NCCCC		
2',4,4'-Trihydroxychalcone_1112	0	0	0	0	0	606	13930	0	1120	1090	4116	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	isoliquiritigenin	GG_Root_Pos	13930	4.14	257.08084	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		53.03983:53 68.99805:27 80.83515:17 81.03312:295 82.02991:26 82.03529:23 91.03856:35 91.05035:102 91.05462:211 92.0417:17 92.64357:22 93.03407:90 96.34702:19 107.04727:107 107.77036:25 109.02007:34 109.02879:282 110.03366:71 110.45389:20 111.05151:40 115.04698:22 117.01304:23 117.02966:76 117.03717:189 117.56436:36 118.03831:18 119.03257:32 119.04722:718 120.05444:58 121.06165:22 122.14432:25 123.04183:163 123.04967:24 127.07682:30 135.04741:20 136.99069:27 137.02304:6948 137.80867:33 138.02406:423 138.28468:26 138.6234:17 139.02834:46 139.06227:33 139.60832:17 140.02916:24 140.06308:22 141.07016:43 142.08084:18 145.064:30 145.87177:18 146.99667:35 147.04289:2514 148.03621:32 148.04373:78 148.05278:76 148.75793:30 152.04922:24 152.06361:21 153.06769:52 154.07874:18 155.25:43 159.08432:44 163.01842:21 163.03711:48 163.04453:47 164.04231:24 165.06905:280 166.07693:18 168.05853:21 169.0659:37 171.09264:33 172.05058:55 173.05977:48 174.07025:34 176.05743:30 177.7076:17 181.06174:35 182.09814:41 182.90326:17 183.07201:29 183.08835:51 184.08598:27 187.06422:22 187.07381:46 193.0636:58 197.05779:54 197.06616:36 198.0625:26 198.06949:25 210.06827:46 211.07597:583 212.07358:65 213.05237:20 215.06531:27 215.07581:102 239.0594:158 239.07278:479 239.23297:28 240.07407:140 240.72559:25 241.01772:22 241.04218:38 241.08098:17 242.03113:27 242.05194:144 243.06345:38 249.9693:18 252.21553:20 254.12993:20 256.46735:17 256.94937:18 257.01743:47 257.02707:55 257.03778:79 257.04678:54 257.08081:13220 257.12637:103 257.16083:20	137.02304; C7H5O3; O=CC=1C=CC(O)=C(O)C=1	147.04289; C9H7O2; O=CC=CC1=CC=C(O)C=C1			18.01123; H2O; O	110.03792; C6H6O2; OC=1C=CC=C(O)C=1	120.05777; C8H8O; OC=1C=CC(C=C)=CC=1	
Chalcone base + 2O, 1MeO, 1Prenyl or Licochalcone A (not validated)_1858	0	0	0	0	0	0	28551	0	0	0	136190	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1612	GU_Root_Pos	136190	5.13	339.1588	8.1	[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	339.15881:136190 340.16216:43275 341.16552:7267	69.06404:20 69.06884:70 79.0527:24 91.05779:22 93.03439:122 93.06434:19 94.18614:20 103.90844:17 107.04578:126 107.05498:60 108.06284:32 119.04691:21 120.99575:18 121.02844:4636 122.03056:423 122.04161:37 123.0433:97 129.0676:20 133.06679:39 134.03342:22 135.0296:26 136.04005:18 141.06422:18 147.0006:21 147.04266:100 147.04874:39 148.04463:18 148.05255:25 148.07953:18 149.01859:21 149.0578:22 149.06302:20 151.02298:17 153.02635:20 157.06799:18 159.04808:24 159.08099:75 160.08521:22 161.05403:31 165.05659:21 167.08978:18 169.6713:20 171.08693:22 173.08827:20 175.07681:83 176.86703:20 177.03436:28 177.05496:63 177.09352:53 181.06198:24 187.06998:65 188.0795:25 189.05096:20 189.08774:52 189.09506:49 191.1078:89 192.06453:17 192.10583:24 196.09201:18 199.07841:17 201.06377:19 202.10454:26 202.98665:25 203.06342:25 203.07587:37 203.08571:36 203.10356:22 203.36839:20 205.07326:17 207.71312:17 209.1344:19 210.07043:17 211.07407:22 213.06749:20 215.06392:46 215.07538:103 216.06964:50 216.07986:45 219.0993:169 219.13492:22 219.14748:69 223.07803:24 224.07425:30 225.08615:61 226.09256:17 227.07463:55 227.11525:43 227.12474:23 229.08594:560 230.09377:159 231.08311:20 233.25003:17 234.06937:27 235.1414:18 237.05891:26 238.07483:17 238.12941:18 241.09325:38 245.11737:467 245.13461:26 246.11533:52 246.12204:23 251.07925:17 251.11404:18 253.08372:17 255.07188:20 255.08824:20 255.09743:27 255.1122:28 255.79959:17 256.62476:19 265.07581:22 267.06219:18 268.11884:19 271.07874:25 271.09979:638 272.08875:48 272.09937:84 283.05164:18 283.08694:34 283.1012:82 284.07776:35 284.09845:19 290.73108:17 291.09073:21 297.11526:104 297.14664:845 298.15277:256 299.1127:22 299.13586:18 299.15729:18 300.1644:28 307.13782:18 308.14328:22 312.16641:18 324.13748:18 332.61105:24 338.10654:17 339.09653:17 339.11734:109 339.15958:9471 339.21109:49 339.22089:17 339.33044:17	121.02844; C7H5O2; OC=1C=CC(=CC=1)CO				218.1306; C14H18O2; COC1=C(C=C)C=C(C(O)=C1)C(C)(C)C=C			
Phloretin + C-Hex, C-Hex_3001	0	0	0	0	0	4336	654	0	0	1402	413	0	0	1106	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-2988	GG_LeafStem_Pos	4336	3.64	599.196	4.01	[M+H]+	Phloretin 3',5'-Di-C-glucoside	Structure was suggested by considering unique masses	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	599.19598:4336 600.19933:1812 601.20269:509	149.06351:23 175.03444:20 181.05176:45 217.04309:20 224.05844:20 235.06111:58 239.06529:19 259.11682:22 287.08047:27 291.03149:18 291.04623:20 302.05728:23 303.72125:17 305.05737:18 311.06467:24 317.09814:33 353.09485:17 383.11874:43 395.11563:43 399.66714:28 407.1102:45 413.10196:19 414.13495:20 419.1127:17 419.12695:29 420.10352:18 429.11832:18 431.10321:20 431.11905:18 432.06534:25 432.11462:17 443.14014:21 461.15839:35 462.13928:21 479.12949:20 479.15753:46 479.17227:17 480.12924:24 491.1351:46 491.1521:24 515.15149:19 515.17456:17 527.14319:31 563.18457:184 564.1615:35 581.17981:57 599.18781:136	149.0635; C9H9O2; OC1=CC=C(CCC=O)C=C1				Many H2O losses			
Carboline base + 4H, carboxylic acid_805	0	375	588	0	0	0	0	479	0	0	0	369	0	963	442	0	0	570	0	1809	1692	0	0	1396	0	585	564	0	0	0	0	OS_Root_Pos-610	NT_LeafStem_Pos	1809	3.26	217.1007	3.35	[M+H]+	L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid	Top hit was used by considering unique masses.	Annotated	3	Carbolines	Carbolines	12	C12H12N2O2	O=C(O)C3NCC=2NC1=CC=CC=C1C=2C3	FSNCEEGOMTYXKY-UHFFFAOYNA-N	HMDB=HMDB0035665,KNApSAcK=C00026660,ChEBI=CHEBI:91151,FooDB=FDB014381,UNPD=UNPD33054	217.10072:1396 218.10407:92 219.10743:16	74.02632:18 86.09882:18 121.06111:42 125.99429:22 132.06993:17 133.92941:16 135.12798:19 144.07951:108 152.14355:25 165.49693:21 206.98466:20 216.16383:17 217.09851:39	144.07951; C10H10N; N1=CC(C=2C=CC=CC1=2)CC				73.019; C2H3NO2; O=C(O)CN			
Camptothecin-OH_1817	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1417	0	0	0	0	0	0	0	0	0	OP_Root_Pos-945	OP_Root_Pos	1417	3.15	333.1239	5.77	[M+H]+	UNPD30811	4th hit was used by considering unique masses.	Annotated	3	Carbolines-camptothecin derivatives	Carbolines	20	C20H16N2O3	O=C2OCC=1C(=O)N4C(=CC=1C2CC)C=3N=C5C=CC=CC5(=CC=3C4)	PEZXVOHRDBYBFR-UHFFFAOYNA-N	UNPD=UNPD30811	333.12387:1417 334.12722:363 335.13058:58	144.07896:18 244.10648:17 262.11276:20 271.07422:22 276.1347:20 277.24277:17 287.12054:31 332.24683:16 333.10995:18	287.1178; C19H15N2O; CCCC1=C(C)C(=O)N2CC3=C(N=C4C=CC=CC4=C3)C2=C1	144.07896; C10H10N; N=1C=C(C=C2C=CC=CC=12)C			46.00336; CH2O2; O=CO			
Camptothecin_1917	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	91678	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1013	OP_Root_Pos	91678	4.96	349.1191	5.4	[M+H]+	Camptothecin	Top hit is used as the representative structure by the database curation of OP and the unique masses	Annotated	3	Carbolines-camptothecin derivatives	Carbolines	20	C20H16N2O4	O=C2OCC=1C(=O)N4C(=CC=1C2(O)CC)C3=NC=5C=CC=CC=5(C=C3C4)	VSJKWCGYPAHWDS-UHFFFAOYNA-N	KNApSAcK=C00002145,ChEBI=CHEBI:27656;CHEBI:91620,DrugBank=DB04690,PubChem=24360,PlantCyc=CPD-11776,UNPD=UNPD31943	349.11856:91678 350.12191:35551 351.12527:4875	107.04852:20 143.08044:16 149.03:17 155.06343:18 166.05219:16 166.06784:21 167.06488:38 167.08455:22 168.0752:22 177.13022:24 178.06709:20 180.06628:23 180.08766:32 181.07527:137 181.08621:32 182.08134:21 184.09221:18 189.26054:16 191.06667:16 192.06906:17 193.07805:18 194.49879:16 195.09857:17 198.44136:28 198.47203:18 202.06851:18 203.05521:27 204.0699:81 204.0798:22 205.06017:17 205.08292:59 206.09015:32 209.06775:71 216.08127:16 217.07414:38 217.08759:73 217.09763:34 217.10826:20 217.4946:17 218.08392:276 218.10747:16 218.82718:17 219.08958:270 219.11179:17 219.60281:16 220.09004:35 220.0976:31 220.1104:18 220.14886:16 221.10085:36 222.11528:22 222.5237:16 224.75591:20 224.9323:17 228.07613:70 228.09741:18 229.08818:41 230.08022:19 230.09267:68 230.10129:58 231.09576:203 231.10863:54 232.0782:51 232.10004:113 232.10947:187 233.06963:17 233.09227:35 233.1071:84 233.67296:16 234.08417:37 234.11346:18 235.0764:16 241.09416:16 242.06757:16 242.0939:171 242.11201:16 243.03941:36 243.08643:45 243.10031:65 243.10706:133 244.09886:427 244.11877:96 245.08073:48 245.09329:34 245.1048:27 245.11436:71 245.12459:32 246.07628:16 246.11517:108 246.99838:17 247.08717:213 247.12595:109 248.08357:37 248.09467:162 248.12822:26 248.13896:18 249.09691:54 249.1416:17 250.10159:17 250.1116:17 255.0916:57 255.10672:31 256.07275:18 256.10303:70 256.11465:16 257.08136:17 257.10492:132 257.11444:64 257.72812:21 258.08313:22 258.10007:16 258.11172:53 259.07028:16 259.08444:87 259.11679:186 259.13348:73 260.07379:73 260.09894:91 260.12445:109 260.13312:32 260.16797:20 261.11008:83 261.14923:24 262.09958:20 266.09299:38 267.10355:61 267.97369:20 268.09274:17 270.07983:16 270.1185:20 271.07803:35 271.09641:16 272.0676:16 272.08301:121 272.09842:238 272.13199:20 273.06927:46 273.09869:266 273.11661:32 273.23236:18 274.07132:253 274.09891:18 274.11511:92 275.04938:17 275.07315:178 275.08475:139 275.12021:1502 275.15118:32 276.06915:18 276.08197:83 276.09561:19 276.12128:367 277.12732:101 277.147:17 278.12213:16 283.07526:17 284.08908:73 285.08551:52 285.1026:392 285.51187:18 286.09482:46 286.10406:80 286.12021:47 287.04291:20 287.07516:88 287.12106:2327 288.08685:73 288.11813:533 288.13425:137 289.10062:32 289.11453:17 289.13565:34 290.11386:19 290.12436:16 292.07211:37 299.66107:16 299.83087:17 300.09561:18 301.09363:16 301.10785:30 301.12207:17 302.10721:57 302.58652:16 303.02124:20 303.06516:20 303.11417:9533 303.15387:18 303.24374:20 304.11517:2526 304.14771:17 304.55463:18 305.10938:131 305.12695:384 305.15512:17 305.23615:18 306.12311:25 306.13885:37 307.12134:18 312.6134:16 313.09476:19 313.10718:39 320.07819:33 320.09253:25 321.08627:21 331.09091:68 331.11145:487 331.25894:21 332.11511:162 333.11234:17 347.58176:31	305.1284; C19H17N2O2; CCC(O)C1=C(C)C(=O)[NH+]2CC3=CC4=C(C=CC=C4)N=C3C2=C1				46.00493; CH2O2; O=CO	27.99728; CO; C=O	18.01157; H2O; O	
Acetylated camptothecin_2219	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19188	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1249	OP_Root_Pos	19188	4.28	409.1385	5.4	[M+H]+	UNPD216849	Third hit was used by considering unique masses, and taxonomy	Annotated	3	Carbolines-camptothecin derivatives	Carbolines	22	C22H20N2O6	O=C(O)C(O)(C=2C=C3C=1N=C4C=CC=CC4(=CC=1CN3(C(=O)C=2COC(=O)C)))CC	ZXQLECPLGKEUQV-UHFFFAOYNA-N	UNPD=UNPD216849	409.13852:19188 410.14187:8720 411.14523:1423	183.84727:17 183.9747:22 217.08423:19 218.08916:16 219.08545:18 219.16029:19 219.55084:23 220.09059:18 220.10391:43 221.10072:96 221.11243:19 224.28799:46 230.09879:22 232.09303:17 232.12091:21 233.11351:27 238.74257:16 244.10001:112 245.09589:21 247.03996:30 247.08659:18 247.09322:41 247.12381:32 247.14609:17 248.09459:34 249.09935:17 252.11296:18 256.10126:16 257.10083:17 257.13068:20 258.0896:20 259.11133:33 259.12622:69 260.1055:16 261.09222:18 261.10275:16 263.0675:17 268.10956:21 270.1167:17 272.10196:42 275.0593:16 275.08051:51 275.10327:26 275.11859:182 276.10818:37 276.12622:33 277.10968:32 277.1315:72 278.13138:18 284.09152:35 285.0954:60 286.10254:35 287.08173:21 287.12009:426 287.14145:16 288.09601:17 288.1142:48 288.12711:34 289.10062:16 289.12167:21 290.10358:21 291.1188:21 293.27338:27 303.08511:23 303.11267:1829 304.10501:121 304.11588:191 304.13205:103 305.12381:164 305.1402:55 305.14935:21 310.47849:23 321.11493:20 331.08752:21 331.11658:56 334.89636:22 335.70209:34 347.10452:21 349.11566:1032 349.14127:32 350.10684:65 350.13016:255 352.20892:20 409.13617:811	303.11267; C19H15N2O2; O=C2C(=C(C=C3C=1N=C4C=CC=CC4(=CC=1CN23))C(O)CC)C	287.12009; C19H15N2O; O=C2C(=C(C=C3C=1N=C4C=CC=CC4(=CC=1CN23))CCC)C	275.11859; C18H15N2O; O=C2C=C(C=C3C=1N=C4C=CC=CC4(=CC=1CN23))CCC		60.02051; C2H4O2; O=COC	46.00299; CH2O2; O=CO		
Carboline metabolite (C26H26N2O8)_2658	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1311	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1620	OP_Root_Pos	1311	3.12	495.1773	5.46	[M+H]+	UNPD44265	Second hit was used by considering unique mass and taxonomy	Annotated	3	Carbolines-cyclic hex	Carbolines	26	C26H26N2O8	O=C3C7=C(C=C4C=2NC1=CC=CC=C1C=2CCN34)C(C=C)C5OC7(OC6C(O5)OC(CO)C(O)C6(O))	QBVLOMJKKLVAPJ-UHFFFAOYNA-N	UNPD=UNPD44265	495.17728:1311 496.18063:476 497.18399:1055	158.08241:20 169.07961:24 207.09671:18 244.09631:18 247.08873:20 261.06958:39 263.0773:158 264.06387:17 264.08047:16 264.09149:18 265.10062:50 266.10873:18 285.08566:16 285.11319:16 287.11658:18 304.11826:34 315.11264:34 316.11444:17 317.11935:19 362.26425:21 494.18085:41 495.15735:35	317.1196; C16H17N2O5; C=CC1C[O+]=CC2=C1C=C1N(CCC3=C1NC1=CC=CC=C31)C2=O	263.0773; C13H13NO5; O=C1NC=CC3=C1C2OC(OCC(O2)CO)C3(C=C)	169.07961; C11H9N2; C1=CC=C2C(=C1)NC3=C2CCNC3					
Carboline metabolite (C26H28N2O10)_2777	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11899	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1821	OP_Root_Pos	11899	4.08	529.182	3.69	[M+H]+	10-Hydroxylyalosidic acid	Top hit was used.	Annotated	3	Carbolines-dehydropyran in E ring	Carbolines	26	C26H28N2O10	O=C(O)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC3=NC=CC=4C=5C=C(O)C=CC=5(NC3=4)	SDJXJLVNEMUOTE-UHFFFAOYNA-N	KNApSAcK=C00029370,UNPD=UNPD64547;UNPD90480	529.18201:11899 530.18536:6204 531.18872:3160	124.03975:433 125.04384:36 130.06134:16 130.06848:20 142.93156:33 145.05542:16 146.05292:16 148.07179:153 148.07881:86 149.08171:34 158.05589:16 160.05447:20 171.09821:18 175.08449:18 176.06654:36 176.0755:34 176.96846:16 194.07414:44 194.08864:16 206.08974:18 209.08278:16 214.05717:18 243.09018:21 271.09705:32 271.10837:100 271.12045:34 272.11078:66 279.0878:35 289.74872:20 295.13037:16 299.09921:60 300.09409:16 300.1178:30 301.10413:18 309.11646:20 321.08618:16 322.1221:21 325.12817:19 334.1189:27 341.12299:16 341.15167:24 343.17465:16 351.12729:16 351.1427:18 368.83365:17 369.14551:1225 369.17438:43 369.19131:16 370.12512:34 370.14758:389 371.14377:16 371.1618:26	299.1026; C16H15N2O4;	369.14551; C20H21N2O5	271.10837; C15H15N2O3; O=C(O)CCCC1=NC=CC=2C=3C=C(O)C=CC=3(NC1=2)	124.03975; C7H8O2				
Deoxypumiloside_2665	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	77932	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1628	OP_Root_Pos	77932	4.89	497.1961	5.27	[M+H]+	Deoxypumiloside	Top hit is used as the representative structure by the database curation of OP and the unique masses. And isomer of 2664	Annotated	3	Carbolines-dehydropyran in E ring	Carbolines	26	C26H28N2O8	O=C4C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC5C3=NC=6C=CC=CC=6(C=C3CN45)	BNDDTTIRGZIQSE-UHFFFAOYNA-N	KNApSAcK=C00029323;C00036264,ChEBI=CHEBI:80685,PubChem=46173817,PlantCyc=CPD-15043,UNPD=UNPD112595;UNPD152045;UNPD163778	497.19235:77932 498.1957:39644 499.19906:7067	71.05133:17 97.02865:40 107.0504:16 113.23889:16 120.05176:17 121.06857:29 122.05525:24 142.05482:34 142.06476:289 142.07613:29 143.06839:63 143.07854:21 145.05708:26 149.0643:21 149.07008:16 149.49538:28 150.06496:51 158.05809:32 163.87059:16 169.05302:17 169.07741:1340 170.03879:21 170.08113:201 170.94701:19 171.08362:34 171.09418:16 178.14059:24 181.07477:17 182.08453:43 183.09048:16 194.09641:19 195.10403:16 205.07191:16 206.08112:16 211.08817:27 217.23407:21 219.08754:16 219.10092:41 221.10341:16 222.6319:20 227.07135:20 235.09247:36 236.09084:17 237.10437:20 244.1062:17 247.05927:20 247.08839:602 248.07672:17 248.08504:60 250.71355:16 259.16147:23 261.10263:16 262.09689:35 263.06738:17 263.07724:16 264.08569:48 264.11353:16 264.67279:16 265.02914:17 265.09885:5463 265.2189:16 265.60208:30 266.10306:908 267.09927:92 267.11569:60 271.12799:34 274.11652:16 274.13336:20 275.10757:21 279.82422:16 284.91962:17 287.12796:34 288.1272:16 289.13736:37 290.36569:18 299.11676:20 300.17825:16 307.14066:57 310.15057:16 314.7663:29 317.12912:574 317.1593:16 317.20676:17 318.1221:19 318.14062:19 318.77936:16 319.13385:19 330.99063:19 335.09952:18 335.12491:325 335.13928:1312 336.11676:18 336.14523:389 337.13358:34 337.15054:16 338.27103:16 366.91306:16 380.03375:17 418.06992:16 434.94858:26 487.78546:18 488.61398:16 491.23215:24 496.3017:17 496.68954:16 496.73932:17 497.13779:49 497.19052:11687	335.13928; C20H19N2O3; O=C3C1=COC(O)C(C=C)C1CC4C2=NC=5C=CC=CC=5(C=C2CN34)	265.09885; C16H13N2O2; O=C2C(=CO)CCC3C1=NC=4C=CC=CC=4(C=C1CN23)	169.07741; C11H9N2; N=1C=3C=CC=CC=3(C=C2C=1CNC2)		162.05124; C6H10O5; OCC1OCC(O)C(O)C1(O)	70.04043; C4H6O; CCCC=O		
Pumiloside_2720	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	135128	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1716	OP_Root_Pos	135128	5.13	513.1911	4.07	[M+H]+	Pumiloside	Top hit was used by considering unique masses and taxonomy	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	513.19659:135128 514.19994:22608 515.2033:10275	91.05442:17 108.12224:20 120.04905:52 121.04942:27 122.07607:34 124.03106:37 124.04387:19 131.08638:25 138.41479:16 146.06264:16 148.07762:16 149.05545:36 149.06416:24 149.07848:18 150.06438:18 158.02539:22 158.06355:721 159.0609:19 160.07404:16 163.04172:20 172.07582:17 175.05714:17 176.06085:62 176.07047:65 176.07791:34 182.06067:34 183.07413:16 184.0612:32 184.07495:39 184.08322:32 185.04726:18 185.07294:1445 185.80875:16 186.06255:138 186.07506:445 186.08466:406 187.07979:119 187.08766:78 187.09679:17 188.09453:17 194.8494:18 196.06583:58 196.07211:35 196.0869:18 197.07596:41 197.08141:18 198.08766:23 199.08623:121 201.47874:21 208.06613:52 208.09048:21 209.09325:24 209.29306:17 211.08372:45 211.09229:23 211.12625:22 213.04825:16 213.06628:16 213.10831:16 213.33524:16 213.78249:29 214.078:37 215.97346:16 222.07246:16 222.09381:19 223.04587:20 223.17461:22 225.09143:18 227.08919:27 232.11209:17 235.0862:37 235.0961:71 236.05031:16 236.06284:16 236.07805:101 236.08542:59 237.0654:34 237.07487:24 239.08771:19 242.97513:18 243.64964:17 247.07585:37 247.37503:16 248.00626:16 249.09503:45 251.08292:46 251.09009:16 252.07318:48 252.09268:85 254.09311:34 255.55197:16 258.10641:17 260.12436:30 261.10309:17 261.50354:22 262.11295:20 262.13983:31 263.07309:123 263.08847:262 264.06024:134 264.08554:140 264.11105:24 265.06708:27 265.07968:16 265.08939:17 266.06592:23 267.08902:16 268.74344:17 278.14316:16 280.078:40 280.09015:36 280.83838:16 281.01376:17 281.09247:4902 281.17108:20 282.08783:336 282.10236:1072 283.08014:25 283.09641:125 283.10941:38 283.12039:17 283.44394:17 284.10748:20 284.11954:17 285.08298:20 287.0798:20 287.10034:20 287.11121:30 287.33459:20 288.09045:21 288.10501:20 289.09146:18 290.09818:38 290.11462:84 290.12817:41 290.48053:16 291.16611:20 291.60776:20 291.97488:17 295.15152:16 301.22879:16 301.83624:22 303.08551:16 303.10709:65 303.12631:89 304.09717:21 304.11487:76 304.12988:43 304.41232:17 305.12286:228 305.13889:304 306.12512:81 306.13815:113 306.2179:20 306.24649:17 306.51489:16 307.13898:17 307.15323:17 308.13635:16 310.12253:16 310.70639:17 315.12634:19 315.23343:26 315.95837:26 316.11316:20 321.98868:17 323.13718:35 323.15732:16 333.12268:1295 333.1322:600 333.20065:20 333.80386:20 333.97705:18 334.10745:51 334.12424:142 334.13821:114 335.12827:40 346.53345:17 349.47101:24 350.28442:23 351.07047:24 351.13397:8732 351.21344:20 352.08228:21 352.09375:16 352.13409:1677 352.1488:620 352.17081:16 353.12659:68 353.14349:212 354.14249:18 354.15619:20 357.77646:16 420.97519:17 421.29874:16 429.14386:18 443.1489:18 474.03217:20 511.22836:21 512.82605:17 513.10901:34 513.12482:51 513.18542:11217	351.13397; C20H19N2O4; OC1OC=C2C(CC3N(CC4=C3NC3=C(C=CC=C3)C4=O)C2=O)C1C=C	281.09247; C16H13N2O3; O\C=C1/CCC2N(CC3=C2NC2=C(C=CC=C2)C3=O)C1=O			162.0514; C6H10O5; OCC1OCC(O)C(O)C1(O)	70.0415; C4H6O; CCCC=O		
Carboline metabolite (C26H28N2O9)_2719	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	31624	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1715	OP_Root_Pos	31624	4.5	513.1904	5.07	[M+H]+	Naucleoside A	Top hit is used as the representative structure by the database curation of OP and the unique masses	Annotated	3	Carbolines-dehydropyran in E ring	Carbolines	26	C26H28N2O9	O=C4C6=C(O)OC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C6(C=C5C=3NC2=CC=CC=C2C=3CCN45)	QJMQBJILYFAVTF-UHFFFAOYNA-N	KNApSAcK=C00046192,UNPD=UNPD40467;UNPD84637	513.18726:31624 514.19061:21546 515.19397:3760	127.03921:20 143.24747:21 152.22453:16 176.06033:17 183.08804:71 186.07838:21 205.0676:24 207.08434:19 208.09236:17 209.40195:16 217.07077:20 217.12325:16 219.14001:18 219.15076:55 233.52289:22 235.08728:469 236.08896:99 236.10657:17 237.09805:17 245.10651:36 245.12207:37 246.10574:26 247.08859:35 248.09624:16 261.05316:17 261.0705:157 262.06943:17 262.11597:16 262.76544:17 262.87814:16 263.02408:17 263.08176:5368 263.12564:30 264.0473:17 264.08517:925 264.46664:16 265.0878:88 265.09918:32 266.09528:18 266.76068:16 273.04733:24 279.05774:17 280.09125:16 281.08691:34 281.10394:37 282.06702:18 282.09729:21 287.12762:16 287.34973:16 288.10623:16 288.11789:18 297.10757:26 308.6377:24 315.11182:88 315.1221:23 333.12381:1288 334.11865:185 334.13162:200 335.13623:17 350.03836:22 351.13049:143 351.1481:101 352.10318:24 352.12833:35 352.14999:54 358.17072:17 368.47995:18 384.90396:17 390.51648:16 442.81827:16 495.13126:16 495.17422:2416 496.14963:70 496.17218:433 496.18671:436 496.75485:20 497.14575:16 497.18127:90 497.20032:47 498.18906:33 508.54337:17 513.08929:17 513.18195:1338	351.13397; C20H19N2O4; OC1OC(O)=C2C(C=C3N(CCC4=C3NC3=CC=CC=C43)C2=O)C1C=C	281.09247; C16H13N2O3; OC(O)=C1CC=C2N(CCC3=C2NC2=CC=CC=C32)C1=O	183.08804; C12H9N2; N=2C=CC=1C=3C=CC=CC=3(NC=1C=2C)		18.00773; H2O; O	162.05146; C6H10O5; OCC1OCC(O)C(O)C1(O)	70.04205; C4H6O; CCCC=O	
Carboline metabolite (C26H30N2O10)_2781	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4838	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1831	OP_Root_Pos	4838	3.68	531.1981	3.77	[M+H]+	UNPD218446	Top hit was used by considering unique masses.	Annotated	3	Carbolines-dehydropyran in E ring	Carbolines	26	C26H30N2O10	O=C3C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC4C(=O)NC=5C=CC=CC=5(C(=O)CCN34)	VRNUZAWFZDQEGN-UHFFFAOYNA-N	UNPD=UNPD218446	531.19812:4838 532.20147:3200 533.20483:794	124.0318:84 124.04176:148 125.0397:22 130.07111:22 148.06798:48 148.07721:177 149.06549:16 162.06018:18 165.05211:16 176.06435:17 176.07292:82 194.07701:16 194.09695:27 195.08856:20 222.08458:17 247.84949:18 271.11194:44 271.13089:16 272.12613:37 281.07568:27 287.11111:19 297.07428:16 299.10907:42 299.11993:68 309.12201:16 341.1456:33 351.13168:23 351.15732:41 369.11978:68 369.14127:551 369.16327:157 370.12747:17 370.15051:154 370.16705:45 371.15195:17 399.30045:38	299.11993; C17H19N2O3; O\C=C1/CCC2N(CCC(=O)C3=C(NC2=O)C=CC=C3)C1=O	176.07292; C10H10NO2; O2C=CC3CC1OC(CN1(C))C3(C2)	148.07721; C9H10NO; O1C2N(C)CC1CC(C=C)C2		124.04176; C7H8O2; O1C=CC(C)CC1OC	162.0568; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Strictosamide_2675	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	86514	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1646	OP_Root_Pos	86514	4.94	499.2072	5.56	[M+H]+	Strictosamide	Top hit is used as the representative structure by the database curation of OP and the unique masses	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	499.20721:86514 500.21056:43428 501.21392:8847	58.06619:16 58.9133:21 65.51805:20 86.50787:37 92.0509:16 96.0433:16 105.92456:26 121.06356:37 122.07119:16 130.06104:16 138.09483:20 143.9556:17 144.07579:289 144.0847:322 145.08215:19 145.08931:43 146.0938:46 146.10196:16 147.05307:16 149.05008:16 149.06206:83 150.06726:20 154.06529:32 162.11499:25 168.07721:27 169.07687:16 170.08333:20 170.09476:202 170.10674:80 170.39009:33 171.07054:24 171.09174:5396 171.10806:54 172.09377:662 172.11031:21 177.07654:23 179.93663:16 184.07549:18 185.11177:16 194.09119:37 196.10884:20 202.84909:31 203.73799:28 206.89856:16 211.08165:33 213.10455:64 216.93066:17 219.0976:18 223.70352:16 224.09523:16 230.96254:19 232.1118:16 232.96652:16 233.84215:17 237.10104:16 238.08846:48 239.13033:25 242.23952:18 249.10275:16 250.10486:18 251.07693:17 252.12823:16 253.08687:18 255.44095:22 263.23999:22 265.09818:115 265.1127:43 266.09329:46 266.95465:30 267.11438:3449 267.16547:21 267.59134:27 267.63342:33 268.08362:18 268.11081:327 268.1264:223 268.82364:16 269.11804:97 270.60806:22 275.1127:39 291.1431:16 293.15787:16 294.17447:17 294.37134:17 300.00583:22 301.14056:29 303.11368:17 308.15955:20 309.16623:33 309.17825:38 315.5144:16 319.11929:19 319.13785:17 319.15695:38 320.14764:77 320.1701:42 321.67947:16 323.37793:25 337.01886:17 337.10205:22 337.1553:9417 337.19556:16 337.21072:16 337.25558:16 337.51706:28 338.09351:18 338.15887:2521 338.36475:20 339.1459:151 339.16989:255 340.17059:16 341.17245:18 347.12469:18 349.28833:16 350.00183:29 356.13364:23 358.15906:19 363.77664:16 374.79144:18 396.48755:29 401.2442:17 427.14771:17 459.58887:22 481.18021:22 481.19751:16 481.21902:18 482.20837:38 497.15485:16 497.18253:35 497.20181:34 498.18417:24 498.20959:32	337.1553; C20H21N2O3; O=C4C1=COC(O)C(C=C)C1CC5C=3NC=2C=CC=CC=2C=3CCN45	267.11438; C16H15N2O2; O=C3C(=CO)CCC4C=2NC=1C=CC=CC=1C=2CCN34	171.09174; C11H11N2; C=1C=CC2=C(C=1)NC3=C2CCNC3		162.0519; C6H10O5; OCC1OCC(O)C(O)C1(O)	70.04092; C4H6O; CCCC=O		
Paratunamide D (not validated)_2841	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	32488	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1942	OP_Root_Pos	32488	4.51	549.2112	4.99	[M+H]+	Paratunamide D	Top hit was used.	Annotated	3	Carbolines-cleaved in C ring	Carbolines	26	C26H32N2O11	O=C3C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC(O)N3CCC5(O)(C(=O)NC=4C=CC=CC=45)	QPIBCHJEPFSMPX-UHFFFAOYNA-N	KNApSAcK=C00041722,UNPD=UNPD9745	549.20929:32488 550.21264:17355 551.216:3340	100.15327:16 103.81915:58 105.4728:19 106.05567:36 108.083:20 123.08617:21 124.03566:102 124.05061:16 124.45235:25 130.05836:19 130.06564:64 130.07121:27 142.04951:30 145.19806:16 145.29482:23 148.05693:28 148.07191:175 148.07941:294 149.07639:38 149.31007:16 152.02769:16 152.11369:21 153.01332:17 154.04018:19 161.08279:17 170.03717:81 170.04782:532 171.03571:16 171.04362:17 171.05168:17 172.05753:18 176.07529:65 177.048:18 178.09033:33 182.04021:16 182.04907:21 194.07535:20 195.10085:18 196.04868:16 196.06593:16 206.07574:17 206.08583:61 208.09256:19 208.41728:21 210.09598:16 222.0661:34 222.08427:16 223.07037:17 224.05032:313 224.065:188 224.08594:107 224.09862:70 225.06313:77 225.08278:17 234.07555:34 234.08615:16 240.0813:295 240.09436:222 241.08876:93 242.08693:30 250.09645:21 251.88167:16 252.05391:17 252.07216:209 252.08795:297 252.12628:18 253.06111:18 253.38155:30 254.09149:19 254.10481:17 256.09848:19 265.97281:16 267.10892:16 273.08798:16 274.11029:16 276.09232:16 276.19055:20 281.1272:29 294.06522:21 294.09744:1597 295.08759:25 295.10199:98 295.11456:63 295.99539:16 296.07986:16 296.11472:38 314.56451:25 317.12311:45 318.11172:17 337.91034:23 338.60358:28 369.14359:16 369.16309:21 387.15652:1218 388.11453:19 388.16:235 388.18311:33 389.16425:18 429.89319:16 455.02695:16 456.14621:70 457.13895:18 458.14035:16 466.08014:20 496.35263:17 547.22968:16 549.16925:66 549.20752:2947	387.15652; C20H23N2O6; O=C2C1=COC(O)C(C=C)C1CC(O)N2CCC4(O)(C(=O)NC=3C=CC=CC=34)	294.09744; C14H16NO6; O=CC(O)CCN2C(=O)C1=COC(O)C(C=C)C1CC2(O)	170.04782; C7H8NO4; O=CN(CCC(O)C=O)C(O)C			162.051; C6H10O5; OCC1OCC(O)C(O)C1(O)	93.05908; C6H7N; NC=1C=CC=CC=1	
Strictosidinic acid_2736	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	23008	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1746	OP_Root_Pos	23008	4.36	517.2195	3.94	[M+H]+	Strictosidinic acid	Top hit was used by considering unique masses.	Annotated	3	Carbolines-cleaved in D ring	Carbolines	26	C26H32N2O9	O=C(O)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC4NCCC=3C=5C=CC=CC=5(NC=34)	CMMIVMFGFIBAGC-UHFFFAOYNA-N	KNApSAcK=C00034294,UNPD=UNPD109464;UNPD130330;UNPD198581;UNPD93;UNPD224782	517.21954:23008 518.22289:11098 519.22625:2196	69.03895:18 105.07611:17 109.02876:16 112.96524:16 127.04753:19 131.04803:30 131.0809:16 134.06602:20 137.58998:18 144.07213:91 144.08138:43 144.09035:65 145.04071:17 145.05547:17 145.08994:20 150.97197:18 151.03595:39 152.07338:16 156.07579:58 157.07686:18 158.08713:16 158.09467:22 158.10564:18 168.08304:23 169.04549:17 169.09532:18 170.103:55 172.07404:18 172.10262:28 175.04657:17 176.07156:28 177.05019:16 177.05925:18 180.06653:20 181.07674:20 181.10107:18 182.08728:17 182.09828:20 184.07263:16 194.09412:35 194.10849:19 204.08919:16 205.08426:16 206.09052:24 208.11943:17 210.10585:18 213.1203:17 216.97333:17 219.10382:20 221.12251:16 222.09477:97 223.09389:50 224.06917:18 224.09584:17 224.12219:41 225.09587:17 231.10106:18 232.55678:20 234.08333:20 238.06078:17 238.07646:21 238.08612:17 239.09106:32 240.12088:20 246.05685:27 246.08495:20 246.12827:18 246.13783:22 250.07741:18 250.08945:17 250.10732:34 250.15111:16 250.16965:23 251.08366:57 251.09428:114 251.12813:25 252.099:18 252.1161:17 260.10623:16 260.11603:17 262.10632:19 264.12482:25 267.89404:20 268.09714:92 268.11066:23 269.09344:46 269.10382:51 269.11484:32 276.12982:20 277.13422:19 277.1478:17 280.09204:16 280.14014:16 282.1412:18 283.16074:30 284.11996:19 290.11469:34 294.13312:16 294.15344:21 294.17209:17 296.27087:16 302.12845:34 308.11917:19 308.14758:22 309.13312:20 309.14444:22 311.1499:18 320.12842:212 320.14511:74 322.14673:24 326.13138:99 326.14285:74 327.14618:19 337.14627:52 337.16:101 337.98621:17 338.11432:16 338.12946:51 338.14392:107 338.16882:48 338.40756:16 339.11761:33 339.13785:40 339.14944:23 340.14499:17 340.17068:21 351.11246:16 355.14407:20 355.17291:17 355.19412:44 356.17047:20 366.07904:18 368.01685:24 368.0834:20 374.15427:23 375.05692:16 427.72662:22 450.16962:31 471.22382:16 475.23856:16 482.18246:17 488.18729:18 500.16638:153 500.20151:748 501.16858:40 501.20459:111 501.23849:20 502.17841:17 503.22092:21 516.21021:19 517.1582:18 517.21808:2670	338.1439; C20H20NO4 (aglycone-NH3)	320.12842; C20H18NO3; OCCOC3OC=CC(CCC=2NC=1C=CC=CC=1C=2C)C3(C=C)	251.09428; C10H19O7; OCC1OC(OC(O)CC=C)C(O)C(O)C1(O)	144.07213; C10H10N; C=1C=CC=2NC(=CC=2(C=1))CC	17.0166; NH3; N	162.0576; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Strictosidine_2782	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20377	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1833	OP_Root_Pos	20377	4.31	531.2357	4.36	[M+H]+	Strictosidine	Top hit was used by condering unique masses.	Annotated	3	Carbolines-cleaved in D ring	Carbolines	27	C27H34N2O9	O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC4NCCC=3C=5C=CC=CC=5(NC=34)	XBAMJZTXGWPTRM-UHFFFAOYNA-N	KNApSAcK=C00029058,ChEBI=CHEBI:17559;CHEBI:58193,FooDB=FDB031186,PubChem=44123291;161336,PlantCyc=STRICTOSIDINE,UNPD=UNPD10671;UNPD125719;UNPD15801;UNPD198582;UNPD209126;UNPD92075;UNPD92594	531.23572:20377 532.23907:8756 533.24243:2081	85.03226:41 92.04338:24 119.05835:20 127.04057:16 129.07072:18 130.06361:33 130.07233:18 133.03017:20 144.08046:117 151.03345:16 151.04077:50 153.0538:16 156.0609:16 156.09138:17 165.04855:18 165.05739:109 168.06769:17 170.09514:17 170.10568:16 171.10262:20 173.1001:17 174.0509:27 183.54517:17 184.06425:20 194.1028:20 195.10727:19 200.35861:16 204.08298:16 208.09557:16 210.12857:17 220.06435:17 230.10411:20 231.09702:16 232.10916:17 232.11826:34 235.39053:20 236.16383:25 240.10144:17 245.09138:18 246.09261:20 246.14572:20 250.09714:73 250.11188:111 251.09763:66 255.13333:16 256.12393:18 260.1123:16 264.13425:16 265.11319:16 267.11566:16 267.15167:18 267.16507:18 273.13547:16 274.0831:16 274.10724:17 274.12726:43 275.11423:16 278.07678:22 280.14008:24 281.13712:17 282.11581:36 282.13052:51 283.08423:20 283.13153:18 284.11639:26 287.10049:16 288.11041:23 290.11441:19 292.15002:16 299.14691:18 301.11081:18 302.12036:37 303.12848:16 306.11063:17 308.11887:17 309.12503:21 312.21249:24 320.11816:47 320.13431:34 320.18466:16 321.13013:16 322.13522:41 322.14981:39 323.12518:18 323.15747:16 333.14764:18 333.16513:16 334.13867:80 335.13284:16 338.14764:19 340.14087:80 341.14978:33 342.16708:16 349.18604:22 350.13113:17 351.17859:22 352.14459:177 353.13199:20 353.14459:40 353.16241:32 387.5007:22 402.1102:17 413.14066:16 414.18906:16 444.20383:22 447.69815:23 452.15991:16 503.2164:34 514.19574:311 514.21539:507 515.20197:71 515.22076:23 516.20056:32 517.20966:16 531.23541:2070	352.1446; C17H22NO7 (aglycone-NH3)	250.1119; C16H14N2O	144.0805; C10H10N		17.02002; NH3; N	162.0708; C6H10O5; OCC1OCC(O)C(O)C1(O)		
Caffeoyl putrescin (isomer of 1060)_1059	0	0	0	0	0	0	0	0	0	0	0	893	14816	0	0	0	0	0	0	0	0	0	0	0	1099	0	0	0	0	0	0	LE_LeafStem_Pos-642	LE_LeafStem_Pos	14816	4.17	251.1407	2.22	[M+H]+	Paucine	Isomer of 1060, but different metabolite definetly, by considering ion abundances.	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	251.14067:14816 252.14402:2598 253.14738:909	72.07652:46 79.05623:30 89.03784:38 89.09205:33 89.10799:190 90.11092:21 106.04359:32 107.04988:18 112.52412:16 115.09145:17 117.00277:22 117.03072:34 117.0367:29 118.0341:18 123.0442:16 135.03702:20 135.04602:110 137.05029:27 145.02696:87 145.03365:36 146.0352:19 147.07639:18 154.41937:16 162.83636:16 163.03917:484 164.03969:16 172.99123:17 234.0985:16 234.11093:78 236.13208:16 251.13988:757 251.16528:19 251.24666:16	163.03941; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1	145.02921; C9H5O2; O=CC=CC1=CC=C(O)C=C1	135.046; C8H7O2; OC=1C=CC(C=C)=CC=1(O)		88.1000; C4H12N2; NCCCCN	17.025; NH3; N		32.0156; CH4O; OC
Caffeoyl putrescin (isomer of 1059)_1060	0	0	0	0	0	0	0	0	0	0	0	10012	40532	503	0	0	0	0	0	1206	0	0	0	0	0	41974	4889	0	0	0	0	ST_Root_Pos-687	ST_Root_Pos	41974	4.62	251.1396	2.42	[M+H]+	Paucine	Top hit was used by considering the unique masses.	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	251.13956:41974 252.14291:11557 253.14627:1070	63.02164:19 68.19839:20 68.40051:25 70.06785:53 71.83153:17 72.08132:248 72.08473:97 79.05096:23 89.024:17 89.03401:55 89.04212:37 89.04847:21 89.10803:431 90.03079:34 98.06579:30 105.03462:17 106.0411:21 107.04337:25 107.04866:40 114.09512:20 115.09189:36 117.03432:353 122.93818:21 126.06087:19 127.08436:50 133.03122:19 134.03398:17 135.04324:226 145.02921:578 145.06419:21 146.02759:17 146.03386:29 160.10806:29 161.03801:24 162.02895:17 163.01237:24 163.03941:2425 164.02985:24 164.03574:56 164.04663:63 165.04283:46 178.05328:19 202.09479:28 204.10722:44 205.11133:28 233.10866:24 234.11362:489 234.98376:17 235.10992:24 235.12393:68 236.11292:20 236.98601:22 241.61957:27 250.1234:50 250.14034:46 251.09985:58 251.13864:2072	163.03941; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1	145.02921; C9H5O2; O=CC=CC1=CC=C(O)C=C1	117.03432; C8H5O; OC1=CC=C(C=C)C=C1		88.1000; C4H12N2; NCCCCN	17.025; NH3; N		32.0156; CH4O; OC
Caffeoyl lysine_1622	0	0	0	0	0	0	0	0	0	0	0	5411	9322	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-917	LE_LeafStem_Pos	9322	3.97	309.1461	2.61	[M+H]+	Cinnamoyl lysine	New metabolite was proposed by considering unique masses.	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	309.14606:9322 310.14941:2119 311.15277:338	70.06635:24 79.05677:18 84.08:42 107.04589:23 110.0239:27 117.03661:106 128.08385:17 129.10574:20 130.08498:50 130.09445:18 131.03165:24 131.07033:17 131.0907:18 135.04495:64 145.02942:125 145.98804:16 146.03622:26 147.10809:89 147.11617:92 148.11963:20 163.00189:20 163.03897:416 164.0439:55 244.10651:19 246.11848:17 263.14526:17 290.11835:18 307.12506:17 307.14062:32 308.14053:20 308.84271:18 309.13187:91 309.14572:239	163.03897; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1				146.10675; C6H14N2O2; O=C(O)C(N)CCCCN			
Rosmarinic acid (not validated)_309	0	0	0	0	0	0	0	0	0	0	0	0	0	2690	0	0	0	0	0	0	0	6810	0	0	0	0	0	0	0	0	0	OP_Root_Pos-161	OP_Root_Pos	6810	3.83	163.0397	4.6	[M+H-C9H10O5]+	Rosmarinic acid	MS/MS confirmed	Annotated	2	Caffeic acid and derivatives	Caffeic acid and derivatives	18	C18H16O8	O=C(OC(C(=O)O)CC=1C=CC(O)=C(O)C=1)C=CC=2C=CC(O)=C(O)C=2	DOUMFZQKYFQNTF-UHFFFAOYNA-N	HMDB=HMDB0003572;HMDB0124941,KNApSAcK=C00002770,ChEBI=CHEBI:17226;CHEBI:50371;CHEBI:50372;CHEBI:58062;CHEBI:71493;CHEBI:92370,FooDB=FDB002427,NANPDB=NANPDB_2677;NANPDB_4506,BMDB=BMDB03572,Urine=HMDB0003572,Serum=HMDB0003572,PubChem=25245604;5281792,PlantCyc=CPD-6981,UNPD=UNPD123218;UNPD145294;UNPD151987;UNPD17664;UNPD32956;UNPD39272;UNPD216221;UNPD224418	163.03966:6810 164.04301:986 165.04637:247	89.0312:20 89.0377:75 89.12791:17 95.08485:18 117.03087:40 117.03792:22 135.04381:67 145.02765:110	163.03941; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1	145.02765; C9H5O2; O=CC=CC1=CC=C(O)C=C1	135.04381; C8H7O2; OC=1C=CC(C=C)=CC=1(O)	117.03087; C8H5O; OC1=CC=C(C=C)C=C1	18.01205; H2O; O	27.98973; CO; C=O	46.00611; CH2O2; O=CO	
Dicaffeoyl quinolactone_2672	0	0	0	0	0	0	0	0	0	0	0	0	0	1275	0	0	0	0	0	0	0	608	0	0	1540	0	0	0	0	0	0	ST_LeafStem_Pos-1910	ST_LeafStem_Pos	1540	3.19	499.1266	4.54	[M+H]+	3,4-Dicaffeoyl-1,5-quinolactone	Top hit was used by considering the unique masses.	Annotated	3	Caffeic acid and derivatives	Caffeic acid and derivatives	25	C25H22O11	O=C(OC3CC1(O)(C(=O)OC(C1)C3(OC(=O)C=CC=2C=CC(O)=C(O)C=2)))C=CC=4C=CC(O)=C(O)C=4	ZLYIWYCHNAZAQI-UHFFFAOYNA-N	HMDB=HMDB0029291,FooDB=FDB000295	499.12656:1540 500.12991:722 501.13327:210	85.0256:22 163.03555:184 164.04349:21 164.0497:18 171.03104:21 175.15552:18 178.05084:32 178.13431:26 308.17987:19 311.0856:25 319.08743:20 448.841:24 497.77042:24 499.11996:17	163.03555; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1				148.05005; C9H8O2; O=CC=CC1=CC=C(O)C=C1			
Di-dihydrocaffeoyl spermidine_2573	0	0	0	0	0	0	0	0	0	0	0	0	4855	0	0	0	0	0	0	1175	0	0	0	0	0	18497	9380	0	0	0	0	ST_Root_Pos-1501	ST_Root_Pos	18497	4.27	474.2603	3.14	[M+H]+	N1,N10-di-dihydrocaffeoylspermidine	Top hit was used by considering unique masses.	Annotated	3	Caffeic acid and derivatives-dihydro	Caffeic acid and derivatives	25	C25H35N3O6	O=C(NCCCNCCCCNC(=O)CCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2	RNEHQZRKZJSYOL-UHFFFAOYSA-N	NANPDB=NANPDB_3814,UNPD=UNPD19544	474.26035:18497 475.2637:7780 476.26706:1478	123.02113:29 123.04145:58 123.04922:23 163.06532:18 165.04002:57 165.05663:213 193.11746:25 221.12726:25 221.60089:17 222.08626:18 222.11021:510 222.11926:750 223.1051:34 223.11264:55 223.12611:45 236.1306:62 292.20062:18 349.06799:17 426.88907:17 456.25803:23 457.21173:20 457.24542:67 458.20953:34 472.24448:42 473.24811:25 474.11411:20 474.20297:19 474.21942:41 474.25919:2618	222.11926; C12H16NO3; O=C(NCCC)CCC1=CC=C(O)C(O)=C1	165.05663; C9H9O3; O=CCCC1=CC=C(O)C(O)=C1						
trans-Caffeic acid_495	0	0	0	0	0	0	1391	0	435	0	936	0	0	556	0	0	0	0	0	0	0	0	0	0	0	0	10577	0	0	0	0	trans-Caffeic acid	ST_Tuber_Pos	10577	4.02	181.04954	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		89.03734:25 97.96836:26 107.03562:26 117.02953:87 117.04309:29 133.01903:34 133.02666:27 134.03917:25 135.04428:147 145.02794:37 163.01874:21 163.03497:193 163.04213:138 164.04434:22 180.04442:36 181.04289:23	163.03941; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1				18.01123; H2O; O	27.99518; CO; C=O		
Caffeic acid_494	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4176	0	0	0	0	0	0	ST_LeafStem_Pos-333	ST_LeafStem_Pos	4176	3.62	181.0492	3.62	[M+H]+	Caffeic acid	MS/MS confirmed	Annotated	2	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	181.04922:4176 182.05257:704 183.05593:77	135.03877:53 141.05144:62 145.02214:30 163.03699:115 180.03406:26	163.03555; C9H7O3; O=CC=CC=1C=CC(O)=C(O)C=1				18.01485; H2O; O	27.99822; CO; C=O		
Procyanidin_2930	0	0	0	0	0	4836	0	0	0	2453	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-2913	GG_LeafStem_Pos	4836	3.68	579.1503	2.85	[M+H]+	Procyanidin	Structure was suggested by considering unique masses	Annotated	3	Biflavonoids	Biflavonoids	30	C30H26O12	OC6=CC(O)=C2C(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))=C6	XFZJEEAOWLFHDH-VUGKQVTMSA-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	579.15033:4836 580.15368:1833 581.15704:460	123.04871:24 127.04263:133 128.03961:28 139.02281:43 139.03906:18 151.02113:33 163.03477:101 163.04529:20 189.04533:18 191.0376:22 203.0471:32 230.04335:17 232.08043:35 235.54662:18 245.04713:17 246.04533:18 247.05499:38 247.0699:35 257.05994:18 259.06259:24 260.05969:17 271.0618:60 273.07794:23 275.0466:17 275.05722:17 275.9704:17 287.05972:20 289.07303:59 291.08414:109 292.09866:17 301.05441:20 301.06659:17 301.10132:18 303.07776:25 303.10449:37 333.08011:21 379.08081:17 380.07974:34 409.09055:20 409.10657:38 427.10623:36 459.12277:18 474.1058:23 537.86682:20 562.1427:17 579.13861:156 579.15967:257	289.07; C15H13O6	291.08; C15H15O6						
Biflavonoid-flavone base + 3O and flavone base + 2O + 1MeO_2848	0	0	0	0	0	0	5640	0	0	0	5228	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2909	GG_Root_Pos	5640	3.75	553.1154	6.07	[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	553.11542:5640 554.11877:2169 555.12213:510	121.02513:22 125.32108:23 269.04071:24 291.0123:18 296.07101:22 297.07538:38 298.08096:17 302.90512:27 336.10913:34 343.05481:19 345.06259:17 360.09695:23 363.07681:20 364.08762:17 371.11926:29 384.47583:20 405.08569:70 405.09805:70 405.11429:80 406.09821:76 407.10574:19 413.0824:21 433.05972:20 433.09409:1173 434.07574:38 434.0939:109 434.10889:70 435.10147:20 533.33856:17 553.10858:156					120.0145; C7H4O2 by retro diels-alder reaction			
Biflavonoid-flavone base + 3O and flavanone base + 2O + 1MeO_2853	0	0	0	0	0	0	3187	0	0	0	1681	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2918	GG_Root_Pos	3187	3.5	555.1287	5.58	[M+H]+	7-O-Methyl-2,3-dihydroamentoflavone	Structure was suggested by considering unique masses	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	555.12872:3187 556.13207:1747 557.13543:297	121.0253:96 256.4418:17 269.08777:21 299.05356:18 320.17429:17 345.06592:19 357.06387:20 402.07065:104 403.04404:23 403.0838:65 404.08347:23 417.07959:139 417.10117:392 418.08228:36 418.10007:101 419.0661:17 419.09613:18 435.11789:31 555.12799:71					138.027; C7H6O3 by retro diels-alder reaction			
Biflavonoid-flavone base + 3O and flavone base + 3O + 1Prenyl_3013	0	0	0	0	0	0	2947	0	0	0	1649	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-3233	GG_Root_Pos	2947	3.47	607.1603	7.57	[M+H]+	6''-(3-Methyl-2-butenyl)amentoflavone	Structure was suggested by considering unique masses	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	607.16028:1649 608.16363:928 609.16699:401	121.02895:41 122.03683:22 205.08365:39 255.0593:23 268.07352:24 305.02481:18 322.11267:22 351.1203:18 354.17813:24 357.0549:20 383.05051:20 401.06116:51 402.07321:23 409.95895:34 412.13641:18 413.07431:64 417.04691:23 427.06363:25 432.84692:20 440.06827:20 441.10809:41 441.13406:19 441.15036:26 457.16266:18 469.07755:21 469.10254:47 469.13239:322 470.12216:91 471.12396:33 471.14789:26 489.1434:18 607.1803:21 607.21674:38					138.027; C7H6O3 by retro diels-alder reaction	56.06119; C4H8; C=C(C)C		
Biflavonoid-flavone base + 3MeO and flavone base + 3MeO_3063	0	0	0	0	0	0	9098	0	0	0	6756	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3257	GG_Root_Pos	9098	3.96	623.1904	7.39	[M+H]+	Dioonflavone	Structure was suggested by considering unique masses	Annotated	3	Biflavonoids	Biflavonoids	36	C36H30O10	O=C1C=C(OC=2C=C(OC)C=C(OC)C1=2)C3=CC=C(OC)C(=C3)C5=C(OC)C=C(OC)C=4C(=O)C=C(OC=45)C6=CC=C(OC)C=C6	MZDGQNFFUITEAB-UHFFFAOYSA-N	KNApSAcK=C00006503,UNPD=UNPD69433	623.19043:9098 624.19378:5600 625.19714:1653	78.71819:20 111.02426:35 121.02924:56 190.09908:22 208.12283:21 266.06604:17 269.1387:27 311.05927:18 320.6684:22 342.07681:17 352.08566:26 352.11441:17 367.08459:22 367.11115:85 367.12454:91 368.0997:24 368.11652:18 368.1275:19 368.1395:20 369.13446:21 385.05853:18 386.06726:22 386.08197:21 397.06622:108 398.05316:18 398.10059:22 413.05914:17 413.07382:20 414.06427:153 414.07855:92 415.06812:34 415.08102:38 426.05634:17 429.09589:251 429.11874:47 430.07452:20 430.0928:86 430.108:39 431.10574:17 437.33551:17 442.12366:40 442.15866:46 469.14188:99 470.1333:82 470.14493:154 471.11987:19 472.13037:28 484.15115:17 484.16797:24 485.11505:21 485.15771:1839 485.26382:17 486.12524:17 486.15964:559 487.14081:34 487.16086:96 488.1713:17 495.79065:18 502.16815:18 503.16467:18 605.18683:38 606.20917:17 607.17706:17 622.15759:22 622.20374:17 623.12817:35 623.1839:113					138.027; C7H6O3 by retro diels-alder reaction			
Biflavonoid-flavone base + 3MeO and flavone base + 3MeO_3158	0	0	0	0	0	0	8903	0	0	0	7403	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3413	GG_Root_Pos	8903	3.95	675.2265	8.22	[M+H]+	mucusisoflavone C	Structure was suggested by considering unique masses	Annotated	3	Biflavonoids	Biflavonoids	40	C40H34O10	O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(O)C(=C3)C(C=C(C)C)C=5C(O)=CC(O)=C4C(=O)C(=COC4=5)C6=CC=C(O)C(=C6)CC=C(C)C	HCKWMBTVENMFOU-UHFFFAOYNA-N	ChEBI=CHEBI:69743,UNPD=UNPD201996	675.2265:8903 676.22985:6339 677.23321:1513	121.02483:37 122.03091:17 149.01857:22 149.02861:19 190.091:30 205.07101:65 205.08368:108 205.10271:21 206.0896:20 294.08447:20 295.07996:25 314.04605:17 320.54507:22 322.11398:18 323.10345:33 335.08554:35 349.09268:22 351.13544:67 361.10535:54 369.07159:20 369.09027:18 373.08054:19 387.08243:19 395.0481:20 396.02377:27 397.08429:24 400.05515:18 401.0235:18 401.05814:21 402.06931:22 407.1337:18 413.06567:159 417.05447:22 424.12558:17 425.05716:20 425.14383:36 426.07849:74 427.06366:20 427.08929:30 427.10797:20 435.15646:18 439.12747:17 440.11826:23 440.13181:23 443.08197:26 443.13181:72 443.1521:35 443.16415:28 445.16721:18 453.13617:65 457.65558:21 468.11478:17 469.06281:22 469.11154:37 469.13791:24 470.13492:21 476.13751:22 481.09766:37 481.12637:65 481.14282:46 481.19461:17 481.21603:28 482.12192:34 482.14246:59 492.2092:33 497.15164:20 509.17508:20 509.21481:64 510.19864:40 536.02661:20 537.1684:190 537.20099:1138 537.24927:21 538.18793:180 538.20306:386 539.07202:23 539.18555:20 540.20361:19 587.60938:26 594.10339:18 673.21497:18 675.21716:342 675.29425:27					138.027; C7H6O3 by retro diels-alder reaction	56.06119; C4H8; C=C(C)C		
HDMBOA (not validated, isomer of 871)_868	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4478	413	0	ZM_Root_Pos-524	ZM_Root_Pos	4478	3.65	226.0716	3.62	[M+H]+	HDMBOA	4th hit was used by considering unique masses and taxonomy	Annotated	3	Benzoxazinoids	Benzoxazinoids	10	C10H11NO5	O=C1N(OC)C=2C=CC(OC)=CC=2(OC1(O))	XCSFLMDXLJMLBA-UHFFFAOYNA-N	HMDB=HMDB0037264,FooDB=FDB016281	226.07158:4478 227.07493:1166 228.07829:141	95.04192:20 95.04993:22 99.96867:18 107.0377:18 107.04765:16 110.05499:42 110.06383:110 117.00639:17 122.05845:61 122.06321:18 123.04781:27 125.03965:16 138.05048:51 138.05658:189 139.06001:56 141.96056:16 143.95889:18 155.07524:25 166.05136:467 167.04041:23 167.05058:18 167.05782:27 186.94992:17 194.05225:88 210.05954:42 217.87234:17	166.05136; C8H8NO3; OC=1C=C(OC)C=CC=1(NOC)	138.05658; C7H8NO2; OC=1C=C(OC)C=CC=1(N)	194.05225; C9H8NO4; O=C1NC=2C=CC(OC)=CC=2(OC1(O))		60.02024; C2H4O2; O=C(O)C	28.00089; CO; C=O		
HDMBOA (not validated, isomer of 868)_871	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7243	0	0	ZM_Root_Pos-525	ZM_Root_Pos	7243	3.86	226.072	3.86	[M+H]+	HDMBOA	4th hit was used by considering unique masses and taxonomy	Annotated	3	Benzoxazinoids	Benzoxazinoids	10	C10H11NO5	O=C1N(OC)C=2C=CC(OC)=CC=2(OC1(O))	XCSFLMDXLJMLBA-UHFFFAOYNA-N	HMDB=HMDB0037264,FooDB=FDB016281	226.07198:7243 227.07533:1864 228.07869:246	65.03875:38 95.03625:39 95.05268:26 95.98569:18 107.95594:16 110.04937:23 110.05828:130 110.0667:16 111.04273:44 111.06509:66 120.04306:23 122.05936:60 126.06471:20 134.02477:20 138.05609:386 138.06119:137 139.05373:110 139.07634:20 140.03619:16 140.28813:17 150.05814:21 153.04564:20 153.73251:16 155.06393:51 155.07309:65 166.02617:35 166.05199:635 167.05595:45 167.06746:43 173.14075:27 176.00238:27 176.03416:16 194.06447:30 194.22682:42 226.06438:17 226.08681:18	166.052; C8H8NO3; OC=1C=C(OC)C=CC=1(NOC)	138.0561; C7H8NO2; OC=1C=C(OC)C=CC=1(N)	110.05828; C6H6O2; OC=1C=CC=CC=1(O)		60.0124; C2H4O2; O=C(O)C			
HMBOA + O-HexA_2082	0	0	0	0	0	0	0	556	0	402	707	0	1143	0	0	0	0	0	0	0	1092	0	467	0	3684	4129	0	0	0	0	0	LE_LeafStem_Pos-1233	ST_Root_Pos	4129	3.62	374.1089	2.19	[M+H]+	HMBOA-GlcA	New metabolite was suggested by considering unique masses.	Annotated	3	Benzoxazinoids	Benzoxazinoids	15	C15H19NO10	COC1=CC2=C(NC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)O2)C=C1	UJMUKMDTAKPTHE-UHFFFAOYNA-N	NA	374.10895:1143 375.1123:142 376.11566:110	124.03982:33 139.06264:20 152.90721:26 180.073:18 198.0708:18 209.96346:16 216.98373:18 297.03528:16	198.0708; C9H12NO4	180.073; C9H10NO3			176.0320; C6H8O6			
DIMBOA + O-Hex_2083	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1188	0	8747	ZM_Stem_Pos-525	ZM_Stem_Pos	8747	3.94	374.1086	3.5	[M+H]+	DIMBOA-Glc	Top hit was used by considering unique masses.	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	374.10861:8747 375.11196:3183 376.11532:468	85.02647:17 85.03114:50 95.04726:19 95.05134:48 107.03751:38 108.02206:22 110.05115:33 110.05951:127 110.06649:148 111.31999:16 120.04812:30 121.0544:17 122.05254:40 122.06025:27 123.05048:42 135.03061:16 137.05328:48 138.05313:16 139.0672:17 149.0498:16 151.02232:30 151.03128:72 154.04749:53 163.92131:19 166.03471:36 166.05104:1430 167.04982:60 167.0574:82 178.05479:17 180.55296:26 183.67809:21 194.01953:19 194.0455:2255 195.01816:28 195.05064:216 195.06134:68 196.05724:16 206.19908:20 208.07242:19 211.05226:20 212.03165:31 212.05692:1677 213.04614:17 213.05989:112 213.06749:102 214.06281:58 215.1541:16	212.05692; C9H10NO5; O=C1N(O)C=2C=CC(OC)=CC=2(OC1(O))	194.0455; C9H8NO4; O=CCN=C(O)C=1C=CC=C(O)C=1(O)	166.051; C8H8NO3; OC(=NC)C=1C=CC=C(O)C=1(O)		162.05168; OCC1OCC(O)C(O)C1(O); OCC1OCC(O)C(O)C1(O)	18.00641; H2O; O	46.00588; CH2O2; O=CO	
HDMBOA + O-Hex_2136	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11160	0	0	ZM_Root_Pos-1024	ZM_Root_Pos	11160	4.05	388.1244	4.1	[M+H]+	HDMBOA-Glc	Top hit was used by considering unique masses and taxonomy	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	388.12442:11160 389.12777:3404 390.13113:751	59.01723:23 69.03246:29 85.02874:33 85.03712:20 94.04156:17 94.06717:17 95.03838:22 95.05177:110 97.02644:41 107.02243:16 107.05206:17 110.05445:88 110.06297:143 111.06518:39 115.03609:53 122.0616:212 123.04394:381 123.04869:119 123.06165:20 124.04445:16 124.61375:20 125.96405:26 134.01292:18 134.02579:56 137.05685:22 138.04581:17 138.05566:200 139.06235:41 145.0448:17 145.05585:28 149.04216:26 149.05376:20 150.01866:68 150.05557:35 151.02733:23 154.04247:31 154.05763:31 156.01965:16 165.0479:79 165.05475:45 166.02512:98 166.05083:5381 166.10948:24 167.05153:512 168.03769:28 168.05327:51 175.65192:20 180.07327:31 184.49664:23 192.18491:16 193.9821:53 194.01056:31 194.01801:29 194.04695:1892 194.45831:17 195.04579:156 195.05577:41 196.05432:98 208.05873:143 209.05782:53 225.05679:44 225.46432:18 226.05545:104 226.07164:1638 227.07726:352 228.0721:61 250.72659:16 275.21777:34 303.98697:16 321.07422:27 328.20096:18 340.98468:20 359.63513:17 372.28705:17 388.13229:81	226.07164; C10H12NO5; O=C1NC2=CC=C(OC)C(OC)=C2(OC1(O))	194.04695; C9H8NO4; O=CNC1=CC=C(OC)C(OC)=C1(O)	166.05083; C8H8NO3; OC1=C(OC)C(OC)=CC=C1(N)		162.05276; C6H10O5; OCC1OCC(O)C(O)C1(O)	60.02081; C2H4O2; O=C(O)C		
DIBOA_507	9469	0	36331	0	0	0	0	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_Pos-412	AC_Root_Pos	36331	4.56	182.0455	1.83	[M+H]+	DIBOA	Top hit was used by considering unique masses.	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	182.04553:36331 183.04888:5530 184.05224:1098	66.03468:20 80.04352:16 80.05108:85 90.03119:17 91.05372:31 92.05809:39 95.0509:21 98.96633:30 108.01668:25 108.03236:23 108.04526:407 109.0391:66 109.0477:17 110.26035:17 118.0294:16 119.04997:71 120.12858:16 123.04288:87 136.04082:1675 136.07175:130 136.08011:77 136.27248:22 137.04256:161 137.07932:44 137.16972:16 138.05014:18 141.96292:18 146.93143:19 147.0432:16 148.05226:16 154.04997:26 154.05789:35 164.03474:1378 164.06836:42 165.03545:36 165.05202:80 165.05893:69 165.07343:24 166.04617:25 166.08469:16 166.99312:16 179.82164:25 182.04665:950 182.08066:40	164.03474; C8H6NO3; O=C1NC2=CC=CC=C2(OC1(O))	136.04082; C7H6NO2; O=CN(O)C=1C=CC=CC=1	108.04526; C6H6NO; ONC=1C=CC=CC=1		46.00873; CH2O2; O=CO	27.99418; CO; C=O		
ABOA_454	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1445	16996	0	3835	ZM_Root_Pos-262	ZM_Root_Pos	16996	4.23	178.0505	3.93	[M+H]+	ABOA(4-Acetyl-2(3H)-benzoxazolone)	Top hit was used by considering unique masses and taxonomy	Annotated	3	Benzoxazinoids	Benzoxazinoids	9	C9H7NO3	O=C1OC2=CC=CC(C(=O)C)=C2(N1)	FZAQRVWPQCXSPC-UHFFFAOYSA-N	HMDB=HMDB0040612,FooDB=FDB020403,UNPD=UNPD30852	178.05054:16996 179.05389:3011 180.05725:196	65.04556:33 77.0393:20 79.03957:21 79.04536:29 79.05239:20 93.02225:17 95.04874:62 95.11812:22 96.05357:44 96.05736:24 96.96698:20 107.03214:37 108.06026:19 122.0627:129 123.04797:74 135.02129:23 135.03165:59 135.03726:25 136.50725:31 137.00975:24 137.50827:44 146.0099:24 149.05713:22 150.05487:946 151.04869:44 163.0549:17 176.07964:34 177.0645:23 178.03117:25 178.04155:147 178.05081:551	178.05081; C9H8NO3; O=C1OC2=CC=CC(C(=O)C)=C2(N1)	150.05487; C8H8NO2; O=C(C=1C=CC=C(O)C=1(N))C			27.99594; CO; C=O	27.99594; CO; C=O		
DIMBOA_775	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1191	0	0	ZM_Root_Pos-450	ZM_Root_Pos	1191	3.08	212.0551	2.59	[M+H]+	DIMBOA	Second hit was used by considering unique mass and taxonomy	Annotated	3	Benzoxazinoids	Benzoxazinoids	9	C9H9NO5	O=C1N(O)C=2C=CC(OC)=CC=2(OC1(O))	GDNZNIJPBQATCZ-UHFFFAOYNA-N	HMDB=HMDB0034864,KNApSAcK=C00026498;C00036461,ChEBI=CHEBI:18048,DrugBank=DB02185,FooDB=FDB013434,UNPD=UNPD90851	212.05511:1191 213.05846:210 214.06182:53	110.06411:21 111.00232:18 111.03958:16 112.04439:27 122.9767:20 138.04504:18 138.06165:65 139.04196:99 166.03969:25 170.97816:23 171.03661:17 177.03011:27 181.95047:17	177.03011; C9H7NO3; O=C1NC=2C=CC(OC)=CC=2(OC1)	139.04196; C7H9NO2; ONC1=CC=C(OC)C=C1	138.06165; C7H8NO2; ONC1=CC=C(OC)C=C1		73.01314; C2H3NO2; O=C(O)CN			
Grossamide or its isomer (not validated) _3077	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5016	0	0	0	0	0	0	0	0	3334	0	0	0	0	0	MT_RipePod_Pos-408	MT_RipePod_Pos	5016	3.7	625.2546	5.55	[M+H]+	Isomer A of Grossamide	cinnamic acid amide contating metabolite	Annotated	3	Arylbenzofuran flavonoids-isomer A	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	625.25458:5016 626.25793:2250 627.26129:296	121.07146:49 164.06807:17 201.05696:23 283.09619:18 283.11169:18 285.12115:24 297.10376:24 297.11423:35 323.10352:38 324.09433:23 364.0835:20 364.12149:18 365.12317:20 450.09766:17 460.1615:44 460.18912:49 461.17645:38 488.13107:20 488.17142:166 490.17657:17 625.13074:18 625.1936:17 625.21802:42 625.25134:302					137.08406; C8H11NO; NCCC1=CC=C(O)C=C1			
Grossamide or its isomer (not validated) _3078	0	0	0	0	0	0	0	0	0	0	0	0	524	0	0	0	3467	0	0	0	410	0	0	0	0	2910	0	0	0	0	0	MT_RipePod_Pos-409	MT_RipePod_Pos	3467	3.54	625.2567	5.62	[M+H]+	Isomer B of Grossamide	cinnamic acid amide contating metabolite	Annotated	3	Arylbenzofuran flavonoids-isomer B	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	625.25665:3467 626.26:943 627.26336:226	121.06144:17 145.02763:34 177.06027:18 201.05397:43 201.06346:56 323.0748:18 323.08658:17 338.09906:25 430.92194:20 462.19928:17 488.08273:18 488.15128:49 488.17126:76 488.19159:73 625.25037:270					137.08406; C8H11NO; NCCC1=CC=C(O)C=C1			
Grossamide or its isomer (not validated) _3076	0	0	1056	0	0	0	0	0	0	0	0	0	2135	0	0	0	28922	0	0	543	1754	0	0	0	0	11957	0	0	0	0	0	MT_RipePod_Pos-406	MT_RipePod_Pos	28922	4.46	625.2532	6.42	[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	625.25323:28922 626.25658:12239 627.25994:2291	121.05914:17 121.06934:24 133.03833:19 137.01883:17 137.06187:20 147.04491:18 149.04759:19 150.07104:27 164.0786:19 175.08264:17 187.026:19 201.03807:22 201.0481:111 201.06548:19 214.73363:20 220.77675:18 221.09079:24 233.05884:17 234.07137:21 237.08018:35 237.09389:17 249.07327:24 249.08942:19 250.04858:18 254.05754:18 255.04124:17 261.06668:17 262.06592:21 265.08698:60 269.11508:18 275.05682:17 278.05884:62 278.07852:17 280.10895:20 283.12363:18 286.09525:20 291.07401:36 293.05533:35 293.0701:61 293.08661:99 294.09042:97 295.06851:19 295.09497:20 295.21869:18 297.108:37 298.13437:30 299.12485:35 300.12344:20 301.13135:19 307.07654:24 307.09656:397 307.11334:73 308.06149:39 308.07565:40 308.09918:19 308.11069:36 309.077:17 314.14127:17 318.76068:17 323.07169:23 324.09503:38 325.08282:52 325.10727:1038 326.05783:20 326.10709:252 326.12521:55 327.11179:17 332.1871:19 336.04758:17 336.06125:18 338.13544:33 351.00522:21 351.08832:513 352.09637:166 353.07593:21 375.28381:23 377.11377:20 402.56543:51 420.16586:20 461.99124:18 462.17697:141 462.1897:333 462.20804:88 463.1499:17 463.19446:164 482.46869:17 488.14224:24 488.16064:112 489.16858:22 624.23694:17 625.19849:17 625.25555:2354 625.37366:22	351.08832; C20H15O6; O=CC=CC=2C=C(OC)C=3OC(C=1C=CC(O)=C(OC)C=1)C(C=O)C=3(C=2)				137.08406; C8H11NO; NCCC1=CC=C(O)C=C1	163.06332; C9H9NO2; OC1=CC=C(CCN=C=O)C=C1		
Anthraquinone base + 1O, MeOH, 1MeO, O-Hex-Pen_2931	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2254	0	0	0	0	0	0	0	0	0	OP_Root_Pos-2026	OP_Root_Pos	2254	3.35	579.1699	5.23	[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	579.16986:2254 580.17321:623 581.17657:241	83.01201:35 97.02441:16 181.0619:18 181.07185:20 182.08534:20 193.05736:20 195.04893:18 209.06764:17 211.02347:22 221.04849:17 221.06078:17 237.04965:62 237.06313:16 238.05598:18 239.0732:41 239.08688:44 255.08054:23 267.0657:1356 268.06567:199 270.06168:31 295.14822:18 363.08612:19 382.09097:17 399.09711:33 399.12143:20 399.13605:16 400.10123:23 532.17889:33	(Neg)283.061; C16H11O5 (aglycone)	(Neg)267.0657; C16H11O4; O=C1C=3C=CC=CC=3(C(=O)C=2C(OC)=C(C=CC1=2)CO)	(Neg)253.0486; C15H9O4; O=C1C=3C=CC=CC=3(C(=O)C=2C(OC)=CC(O)=CC1=2)	(Neg)237.0546; C15H9O3; O=C1C=3C=CC=CC=3(C(=O)C=2C(OC)=CC=CC1=2)				
Cyanidin-3-O-glucoside_2440	0	0	0	0	0	8136	0	0	0	1388	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9613	0	0	661	Cyanidin-3-O-glucoside	ZM_Leaf_Pos	9613	3.98	449.10729	2.91	[M]+	Cyanidin-3-O-glucoside	Standard confirmed	Validated	1	Anthocyanidin O-glycosides-Anthocyanidin+5O	Anthocyanidin O-glycosides	21	C21H21O11	OC=2C=C(O)C3=CC(OC1OC(CO)C(O)C(O)C1(O))=C([O+]=C3(C=2))C=4C=CC(O)=C(O)C=4	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		109.02096:22 121.02995:21 137.02405:24 143.04938:30 153.11539:17 157.04694:40 157.06503:22 164.04892:21 171.03981:20 179.4518:17 180.51431:26 182.76056:20 184.05116:24 213.04462:82 229.75009:30 229.94086:20 231.0291:21 241.04364:29 258.04349:17 259.06046:19 269.05136:28 285.03006:20 285.68369:19 286.66666:18 286.84183:30 286.95328:18 286.99088:24 287.00586:84 287.05511:8792 287.12558:25 287.16943:19 287.25934:22 287.77618:17 288.03082:82 288.05975:1638 289.02991:64 289.05191:44 289.06128:83 289.45908:17 290.81464:22 291.26508:17 292.01724:18 297.79648:17 300.59015:18 335.55154:17 374.27084:19 388.45154:18 440.26215:17 449.06781:73 449.11053:2163	287.05511; C15H11O6; OC=1C=C(O)C2=CC(O)=C([O+]=C2(C=1))C=3C=CC(O)=C(O)C=3				162.0549; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Delphinidin 3-glucoside_2536	0	0	0	0	0	2611	0	0	0	918	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Delphinidin 3-galactoside	GG_LeafStem_Pos	2611	3.42	465.1022	2.61	[M]+	Delphinidin 3-glucoside	Standard confirmed	Validated	1	Anthocyanidin O-glycosides-Anthocyanidin+6O	Anthocyanidin O-glycosides	21	C21H21O12	OC=2C=C(O)C=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=[O+]C=3(C=2))C4=CC(O)=C(O)C(O)=C4	XENHPQQLDPAYIJ-UHFFFAOYNA-O	HMDB=HMDB0037997;HMDB0130553,KNApSAcK=C00006697;C00006698,ChEBI=CHEBI:31463,YMDB=YMDB01665,FooDB=FDB017191;FDB017202,LipidMAPS=LMPK12010278,Urine=HMDB0037997,Serum=HMDB0037997,PubChem=443650,PlantCyc=CPD-7117,UNPD=UNPD102361;UNPD123510;UNPD172776;UNPD187586;UNPD3256;UNPD35022		121.02763:17 137.02885:18 149.01776:18 150.02718:18 165.01573:29 173.02457:17 186.97339:18 191.03706:18 219.06306:18 229.05019:37 245.0481:20 247.06245:17 247.07117:18 257.04602:86 267.04181:26 274.61218:23 301.0249:24 301.04111:41 302.04568:20 302.14789:18 302.99323:18 303.00851:23 303.02118:76 303.0509:6903 303.09442:28 303.12241:17 303.80688:17 304.05472:931 305.04559:37 305.06137:128 305.07056:50 305.62961:21 306.05411:25 355.93823:47 425.99524:18 464.10574:21 464.98752:24 465.02335:20 465.05396:23 465.10504:2690 465.21625:18	303.0509; C15H11O7; OC1=CC(O)=C2C=C(O)C(=OC2(=C1))C3=CC(O)=C(O)C(O)=C3				162.05423; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Anthocyanidin base + 4O, 2MeO, O-Hex_2638	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6221	17622	0	0	0	0	0	0	26502	0	0	0	0	1998	556	0	1505	OS_LeafStem_Pos-1308	OS_LeafStem_Pos	26502	4.42	493.1328	4.21	[M]+	Malvidin 3-glucoside	MS/MS confirmed	Annotated	2	Anthocyanidin O-glycosides-Anthocyanidin+4O+2MeO	Anthocyanidin O-glycosides	23	C23H25O12	OC=2C=C(O)C=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=[O+]C=3(C=2))C=4C=C(OC)C(O)=C(OC)C=4	PXUQTDZNOHRWLI-UHFFFAOYNA-O	HMDB=HMDB0030777;HMDB0038010,KNApSAcK=C00006734;C00006735,ChEBI=CHEBI:31799,YMDB=YMDB01734,FooDB=FDB002714;FDB017212,LipidMAPS=LMPK12010372,Urine=HMDB0030777;HMDB0038010,Serum=HMDB0030777,PubChem=443652,UNPD=UNPD27744;UNPD42042;UNPD97479;UNPD98400	493.13275:26502 494.1361:14952 495.13946:3091	73.03045:16 81.03441:16 82.03603:18 99.04301:16 109.03114:18 145.04695:18 185.04773:18 191.86041:26 197.28085:21 208.24202:19 219.04428:18 242.06198:19 248.07484:26 255.02695:38 257.03677:23 270.03201:16 270.05246:156 270.06927:28 271.05209:41 281.17123:23 284.33917:21 286.04233:75 287.07272:16 289.51633:18 298.04694:115 299.05667:61 312.04385:16 314.99451:53 315.03564:160 315.0531:879 316.03302:37 316.05447:345 317.03061:20 317.04715:51 317.06241:18 318.21591:19 331.03165:27 331.04642:106 331.0806:9045 331.12869:24 331.15799:20 331.2674:20 332.00601:18 332.04431:22 332.0838:1684 332.28665:18 332.82919:18 333.07483:90 333.08575:66 333.1026:26 333.41431:16 334.09476:55 352.0054:16 395.67569:16 427.10175:17 476.11111:21 493.11584:86 493.13107:311 493.15714:30	331.0806; C17H15O7; OC=1C=C(O)C=2C=C(O)C(=[O+]C=2(C=1))C=3C=C(OC)C(O)=C(OC)C=3	313.0712; C17H13O6; O=C1C=C(OC2=CC(O)=C(C(O)=C12)C)C=3C=CC(O)=C(OC)C=3			162.05383; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Anthocyanidin base+3O, O-MalonylHex_2756	0	0	0	0	0	0	0	4573	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_Pos-1568	GM_LeafStem_Pos	4573	3.66	521.1292	4.88	[M+H]+	UNPD104327	Structure was suggested by considering unique masses	Annotated	3	Anthocyanidin O-glycosides	Anthocyanidin O-glycosides	24	C24H24O13	OC1C(O)C(COC(=O)CC([O-])=O)OC(OC2CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC=C(O)C=C2)C1O	AUERTCYCVFTFJX-JTGNVULLNA-N	UNPD=UNPD104327	521.12921:4573 522.13256:1436 523.13592:231	85.02712:18 87.00525:20 109.02597:24 147.04456:18 153.01164:77 153.02249:98 154.0181:17 173.05539:24 209.0789:17 247.99695:19 271.05386:19 271.07236:59 272.05508:44 273.07254:482 273.08215:192 274.08273:97 275.07797:19 297.08289:30 485.07761:18 485.10593:24 510.414:17 519.12378:21 520.12415:34 521.11646:81 521.13367:125	273.0725; C11H13O8 (aglycone)				248 (MalonylHex) loss			
Anthocyanidin base + 5O, 1MeO, O-Hex, O-Hex-coumaroylHex_3452	0	0	0	0	0	0	0	0	0	0	0	0	1973	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-2237	LE_LeafStem_Pos	1973	3.3	933.263	3.76	[M]+	Petanin	MS/MS confirmed	Annotated	2	Anthocyanidin O-glycosides-Anthocyanidin+5O+1MeO	Anthocyanidin O-glycosides	43	C43H49O23	O=C(OC6C(O)C(O)C(OCC5OC(OC=2C=C4C(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=CC4(=[O+]C=2C3=CC(O)=C(O)C(OC)=C3))C(O)C(O)C5(O))OC6(C))C=CC7=CC=C(O)C=C7	BXEZTCOKOLHMKY-UHFFFAOYNA-O	HMDB=HMDB0038095,KNApSAcK=C00006900,ChEBI=CHEBI:80431,FooDB=FDB017315,LipidMAPS=LMPK12010362,PubChem=9897848,UNPD=UNPD55724	933.263:1973 934.26635:1221	314.86728:40 316.05417:20 317.06262:165 317.08496:70 318.06558:22 318.08066:20 319.07578:36 319.94812:17 587.03198:17 709.18634:33 771.198:69 772.20575:16 773.24103:20 919.97754:18 933.23431:76 933.26831:265 933.3255:16	317.06262; C16H13O7; OC=1C=C(O)C2=CC(O)=C([O+]=C2(C=1))C=3C=C(O)C(O)=C(OC)C=3				162.07031; C6H10O5; OCC1OCC(O)C(O)C1(O)			
Pentose + Proline_1252	0	0	0	0	512	0	0	0	0	0	0	1944	0	49557	0	0	0	0	0	1460	1124	0	726	1323	0	0	0	0	0	0	0	LE_Ripe_Pos-689	LE_Ripe_Pos	49557	4.7	274.0932	1.77	[M+H]+	UNPD86038	4th hit was used by considering unique masses, identified by negative	Annotated	3	Proline and derivatives	Amino acids	11	C11H15NO7	O=C(O)C1N(C(=O)CC1)CC2(O)(OC(CO)C(O)C2(O))	VMOJEEZNLOLYBG-UHFFFAOYNA-N	UNPD=UNPD86038	274.09317:49557 275.09652:10663 276.09988:2188	70.03571:22 71.04974:17 83.01609:25 84.0434:62 84.04769:192 85.0284:24 87.04154:44 91.05564:20 96.04704:57 97.02734:387 97.03219:379 98.03326:27 98.06115:46 108.04408:17 109.02048:18 109.02865:211 110.03375:36 114.0546:123 115.05895:20 116.05769:48 118.06292:18 119.05045:16 125.04498:23 126.04385:50 126.05231:53 130.05066:1466 131.05238:28 132.00835:41 136.07968:16 139.05721:20 142.04703:97 142.05478:161 146.45404:21 147.03654:19 147.04398:16 154.04675:18 154.05617:51 156.06799:25 164.06374:50 164.07341:127 164.09244:16 165.07697:19 168.07063:39 174.06018:29 180.06465:20 182.08585:24 184.07224:20 187.07181:19 188.07256:27 189.9088:18 192.06075:131 192.06924:205 210.07858:61 220.05165:17 226.07098:677 227.07697:45 229.08873:17 235.39751:21 237.99619:20 238.04211:21 238.07164:1231 238.08163:302 238.10294:18 239.05965:17 239.0717:111 239.92746:16 244.08815:22 256.00284:18 256.08276:900 256.12656:32 257.08136:51 257.09323:60 258.07812:35 274.08972:868 274.10809:51	130.0507; C5H8NO3; Proline fragment							
Cyclo(leucylprolyl)_768	0	0	0	0	0	0	0	0	0	0	0	0	0	0	462	0	0	546	0	0	2762	0	0	769	0	0	0	0	0	0	0	Cyclo(proline-leucine)	NT_Root_Pos	2762	3.44	211.1441	4.03	[M+H]+	L,L-Cyclo(leucylprolyl)	Standard confirmed	Validated	1	Alpha amino acids and derivatives	Amino acids	11	C11H18N2O2	O=C1NC(C(=O)N2CCCC12)CC(C)C	SZJNCZMRZAUNQT-UHFFFAOYNA-N	HMDB=HMDB0034276,KNApSAcK=C00018662,ChEBI=CHEBI:133094,FooDB=FDB012611,NANPDB=NANPDB_4080,Serum=HMDB0034276,UNPD=UNPD12973;UNPD34304;UNPD52693;UNPD85073		57.0224:26 58.03424:46 70.06644:779 71.06048:21 71.07086:17 72.04346:73 73.04928:17 76.18185:20 81.07106:26 82.06372:26 86.07727:19 86.08885:35 86.09772:814 87.10557:41 88.09718:21 97.07099:20 98.04576:24 98.06178:468 98.09949:21 99.07214:20 105.06773:25 109.41988:21 110.06449:49 114.08335:49 114.09072:215 115.09753:22 116.83611:19 124.93388:23 124.96906:27 126.13315:17 127.0645:20 127.08781:112 127.09538:29 127.13:33 138.12955:500 139.08284:18 139.12877:21 140.59216:24 150.10585:30 152.23625:18 154.07516:17 155.07677:44 155.15599:71 155.52405:27 159.31522:18 160.61227:25 165.13785:20 166.12424:32 166.14136:49 167.12979:51 167.14684:25 168.13882:25 169.10326:17 169.69298:30 183.12325:24 183.13547:60 183.15302:354 184.15131:38 185.38641:18 186.64304:19 194.10768:22 194.11969:68 207.05327:18 210.43922:17 211.10742:23 211.14511:8271 211.16728:28 211.18491:19	70.06644; C4H8N; N1CCCC1	86.09772; C5H12N; NCCC(C)C	98.06178; C5H8NO; O=CC1NCCC1		73.01556; C2H3NO2; O=CNOC	113.08333; C6H11NO; O=CC(N)C(C)CC		
Aminobenzoyl-glutamate_1187	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10761	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Root_Pos-615	MT_Root_Pos	10761	4.03	267.0979	3.22	[M+H]+	N-(4-aminobenzoyl)-L-glutamate	MS/MS confirmed	Annotated	2	Glutamic acid and derivatives	Amino acids	12	C12H14N2O5	O=C(O)CCC(NC(=O)C1=CC=C(N)C=C1)C(=O)O	GADGMZDHLQLZRI-UHFFFAOYNA-N	ChEBI=CHEBI:60903;CHEBI:61114,ECMDB=ECMDB20520,PlantCyc=CPD0-889	267.09787:10761 268.10122:1662 269.10458:317	72.08306:20 84.04568:94 110.06468:17 120.02916:19 120.0452:354 121.04725:47 130.04016:38 130.04741:19 138.05464:349 139.06993:20 158.05511:17 162.05124:20 185.06512:19 196.03975:20 267.08377:24 267.09976:73 267.11053:55	120.0452; C7H6NO; O=CC=1C=CC(N)=CC=1	84.04568; C4H6NO; N=C(O)CCC			129.04512; C5H7NO3	147.05456; C5H9NO4; O=C(O)CCC(N)C(=O)O		
Malonyltryptophan_1447	0	0	0	0	0	0	0	0	0	0	977	0	8546	3361	0	0	0	363	0	0	0	0	0	0	1087	0	0	0	0	0	0	LE_Ripe_Pos-804	LE_LeafStem_Pos	8546	3.93	291.0972	4.35	[M+H]+	N-Malonyltryptophan	Top hit was used by considering unique masses, identified by negative	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	291.0972:3361 292.10055:879 293.10391:116	69.0305:37 128.05051:18 130.07033:62 132.05678:16 132.08026:17 132.08688:23 143.07675:21 146.05638:37 146.06305:17 147.10828:24 157.02713:26 157.06841:17 159.08955:165 160.095:71 167.05702:53 167.06763:21 169.08177:22 170.05431:25 170.06508:16 185.06798:17 187.0675:25 188.0696:20 188.08121:54 201.09915:16 227.07306:18 227.0842:29 228.07944:18 245.09297:173 246.10056:20 247.10136:34 273.08444:59 274.08646:16 291.08252:49 291.09659:18	159.0896; C10H11N2				46.0036; CH2O2; O=CO			
Phenyl-butyryl-glutamine_1470	0	0	0	0	0	0	0	0	0	0	0	12197	3072	35371	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-813	LE_Ripe_Pos	35371	4.55	293.1505	2.88	[M+H]+	Phenylbutyrylglutamine	Top hit was used by considering the unique masses. But m/z 147 is not accurate	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	293.15051:35371 294.15386:9603 295.15722:1107	84.07732:16 84.0827:42 88.62749:17 91.0496:86 91.05508:90 92.05679:41 119.05071:339 120.04576:21 121.04165:20 121.06198:21 122.09077:24 122.80305:20 129.103:33 130.08755:42 143.11464:27 147.04482:2948 147.10356:27 147.11409:234 148.03781:144 148.04897:87 148.05768:40 149.05338:25 149.06174:20 165.68651:20 173.09668:17 180.09357:16 200.60793:25 201.95468:26 230.12143:254 231.12834:16 247.14867:69 275.11975:18 275.15399:23 276.1568:16 293.12421:17 293.15167:1369	147.0488; C10H11O; O=CCCCC1=CC=CC=C1				146.069142; C5H10N2O3; NC(CCC(N)=O)C(O)=O	46.003; CH2O2; O=CO	17.025; NH3; N	32.0156; CH4O; OC
Isodityrosine (not validated)_2020	0	0	0	0	0	0	0	0	0	0	0	0	2122	0	0	0	0	0	0	0	0	0	0	0	932	0	0	0	0	0	0	LE_LeafStem_Pos-1169	LE_LeafStem_Pos	2122	3.33	361.1407	3.98	[M+H]+	Isodityrosine	4th hit was used by considering unique masses and database taxonomy, identified by negative	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	361.14075:2122 362.1441:1477 363.14746:290	96.08263:23 112.07365:21 120.05418:18 136.08113:18 145.04922:76 146.05104:25 146.06259:27 147.06332:30 148.03874:154 166.08516:16 166.09491:40 172.03989:17 181.07994:24 190.0508:18 190.06142:17 194.08372:18 223.72137:16 255.0739:20 255.11398:23 263.11746:52 286.09891:20 298.76605:16 299.1395:45 299.15897:24 300.15396:34 301.10779:18 301.1192:26 302.12534:17 317.13235:30 317.14984:71 317.16235:18 318.15372:17 344.14117:17 346.13956:21	148.0387; C9H8O2; should be confirmed by negative				43.9909; CO2			
Pyroglutamic acid (not validated, isomer of 89)_88	0	0	0	0	0	2129	4970	1098	0	0	0	0	0	0	0	0	0	0	0	0	0	3924	0	0	0	1019	5884	0	0	0	0	ST_Tuber_Pos-30	ST_Tuber_Pos	5884	3.77	130.0504	1.62	[M+H]+	Pyroglutamic acid	Top hit was used by considering unique masses.	Annotated	3	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	130.05035:5884 131.0537:389 132.05706:82	68.99725:50 84.04462:222 84.07899:21 85.04955:19 130.03125:18 130.04771:35 130.09044:20	84.04462; C4H6NO; O=C1NCCC1				46.0031; CH2O2; O=CO			
Pyroglutamic acid (not validated, isomer of 88)_89	7455	0	7985	3462	1837	0	0	0	909	0	0	6537	811	15944	0	525	0	1028	0	3600	4455	0	6474	4678	0	0	0	0	993	811	868	LE_Ripe_Pos-61	LE_Ripe_Pos	15944	4.2	130.0507	1.73	[M+H]+	Pyroglutamic acid	MS/MS confirmed	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	130.05074:15944 131.05409:662 132.05745:17	84.04629:469 85.04485:22 85.05027:25 86.04765:16 89.04286:25 112.0128:17 129.02184:27 130.05106:172	84.04629; C4H6NO; O=C1NCCC1				46.00477; CH2O2; O=CO			
Allysine (not validated)_183	0	0	0	0	1797	0	0	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_Pos-68	AT_Root_Pos	1797	3.25	146.0814	2.42	[M+H]+	6-Oxo-L-norleucine	Top hit was used by considering unique masses.	Annotated	3	Alpha amino acids and derivatives	Amino acids	6	C6H11NO3	O=CCCCC(N)C(=O)O	GFXYTQPNNXGICT-UHFFFAOYNA-N	HMDB=HMDB0001263;HMDB0059595,ChEBI=CHEBI:17027;CHEBI:17917;CHEBI:57988;CHEBI:58321,DrugBank=DB02571,SMPDB=PW_C000976,YMDB=YMDB00346;YMDB00721,FooDB=FDB010644;FDB022519;FDB030156,BMDB=BMDB01263,PubChem=36688062;160603,PlantCyc=ALLYSINE,UNPD=UNPD26545	146.08142:1797 147.08477:230 148.08813:43	100.07262:20 128.07272:46 129.07707:18 146.06757:37 146.08081:75	100.07262; C5H10NO; O=CCCCCN				46.00819; CH2O2; O=CO			
Leucine_100	0	0	0	1449	969	0	10647	0	25302	0	10017	0	0	0	41080	10027	0	0	1416	0	0	5413	0	0	0	0	21615	0	0	0	0	MT_Flower_Pos-29	MT_Flower_Pos	41080	4.61	132.102	1.87	[M+H]+	Leucine	MS/MS confirmed	Annotated	2	Leucine and derivatives	Amino acids	6	C6H13NO2	O=C(O)C(N)CC(C)C	ROHFNLRQFUQHCH-UHFFFAOYNA-N	HMDB=HMDB0000687;HMDB0013773;HMDB0062203,KNApSAcK=C00001377,ChEBI=CHEBI:15603;CHEBI:28225;CHEBI:25017;CHEBI:32619;CHEBI:32620;CHEBI:32623;CHEBI:32624;CHEBI:32627;CHEBI:32628;CHEBI:57427,DrugBank=DB00149;DB01746,SMPDB=PW_C000540,YMDB=YMDB00387;YMDB00997,T3DB=T3D4365,FooDB=FDB000899;FDB001946,BMDB=BMDB00687,LipidMAPS=LMFA01100048,Urine=HMDB0000687,Saliva=HMDB0000687,Feces=HMDB0000687,ECMDB=ECMDB00687,CSF=HMDB0000687,Serum=HMDB0000687;HMDB0013773,PubChem=7045798;5255803;6106,PlantCyc=LEU,UNPD=UNPD10030;UNPD61258;UNPD80344	132.10196:41080 133.10531:2880 134.10867:273	86.06356:17 86.09689:1647 86.11475:25 86.58207:18 87.09639:54 87.10094:15 87.57561:20 132.10237:536 132.11609:29	132.10237; C6H14NO2; O=C(O)C(N)CC(C)C	86.09689; C5H12N; NCCC(C)C			46.0055; CH2O2; O=CO			
Isoleucine (not validated)_101	21205	14168	6462	1922	1689	4972	0	16198	0	15462	0	13788	10968	2652	0	16027	3185	28464	1844	8938	22026	0	7117	39052	15590	11355	0	3185	6081	1237	28335	OS_Root_Pos-94	OS_Root_Pos	39052	4.59	132.1028	1.94	[M+H]+	Isoleucine	MS/MS confirmed	Annotated	2	Isoleucine and derivatives	Amino acids	6	C6H13NO2	O=C(O)C(N)C(C)CC	AGPKZVBTJJNPAG-UHFFFAOYNA-N	HMDB=HMDB0000172;HMDB0000557;HMDB0033923,KNApSAcK=C00001374,ChEBI=CHEBI:17191;CHEBI:27730;CHEBI:43433;CHEBI:20899;CHEBI:32604;CHEBI:32605;CHEBI:32608;CHEBI:32609;CHEBI:38264;CHEBI:58045;CHEBI:85306;CHEBI:85338,DrugBank=DB00167;DB01739,SMPDB=PW_C000112,YMDB=YMDB00038;YMDB00853,T3DB=T3D4364,FooDB=FDB012123;FDB012397;FDB022117,STOFF=STOFF_8345,BMDB=BMDB00172;BMDB00557,LipidMAPS=LMFA01100047,Urine=HMDB0000172;HMDB0000557,Saliva=HMDB0000172,Feces=HMDB0000172;HMDB0000557,ECMDB=ECMDB00172,CSF=HMDB0000172;HMDB0000557,Serum=HMDB0000172;HMDB0000557,PubChem=25244449;7043901;6950182;6306,PlantCyc=ILE,UNPD=UNPD149021;UNPD155405;UNPD18022;UNPD191053	132.10255:39052 133.1059:5215 134.10926:552	86.04195:22 86.09715:2317 87.09306:37 87.10202:162 132.08888:21 132.10258:535	132.10258; C6H14NO2; O=C(O)C(N)C(C)CC	86.09715; C5H12N; NCC(C)CC			46.0054; CH2O2; O=CO			
Acetylproline_280	0	0	0	0	0	3355	1081	0	0	1367	1023	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1737	0	929	0	GG_LeafStem_Pos-182	GG_LeafStem_Pos	3355	3.53	158.0816	2.46	[M+H]+	N-Acetylproline	Top hit was used by considering unique masses.	Annotated	3	Proline and derivatives	Amino acids	7	C7H11NO3	O=C(O)C1N(C(=O)C)CCC1	GNMSLDIYJOSUSW-UHFFFAOYNA-N	HMDB=HMDB0094701,ChEBI=CHEBI:21560;CHEBI:44272,DrugBank=DB03360,YMDB=YMDB00833,Feces=HMDB0094701	158.08162:3355 159.08497:166 160.08833:39	112.07657:163 113.07283:20 116.07297:18 139.03932:23 158.0851:21 158.10109:26					46.0085; CH2O2			
Tyramine_59	0	404	1805	0	0	0	0	364	0	1213	0	1015	10196	732	0	339	1841	0	0	3436	0	0	0	504	2000	17346	413	3072	2747	0	1627	ST_Root_Pos-44	ST_Root_Pos	17346	4.24	121.0645	1.83	[M+H-NH3]+	Tyramine	MS/MS confirmed	Annotated	2	Tyramine and derivatives	Amino acids	8	C8H11NO	OC1=CC=C(C=C1)CCN	DZGWFCGJZKJUFP-UHFFFAOYSA-N	HMDB=HMDB0000306;HMDB0062629,KNApSAcK=C00001435,ChEBI=CHEBI:15760;CHEBI:327995,SMPDB=PW_C000210,YMDB=YMDB01797,T3DB=T3D4435,FooDB=FDB000433,STOFF=STOFF_1444,BMDB=BMDB00306,Urine=HMDB0000306,Feces=HMDB0000306,ECMDB=ECMDB00306,Serum=HMDB0000306,PubChem=5249538;5610,PlantCyc=TYRAMINE,UNPD=UNPD32187	121.06451:17346 122.06786:2777 123.07122:206	77.03759:78 91.05056:82 91.06085:85 91.49521:21 92.04859:20 93.06332:41 93.06973:87 93.07717:22 102.04065:45 103.05106:55 103.05867:47 121.04956:43 121.06218:1099 121.07129:167	121.06218; C8H9O; OC1=CC=C(C=C1)CC				18.0111; H2O; O			
Phenylglycine_237	0	0	6507	0	0	0	0	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_Pos-224	AC_Root_Pos	6507	3.81	152.0712	2	[M+H]+	2-Phenylglycine	Third hit was used by considering unique masses.	Annotated	3	Alpha amino acids and derivatives	Amino acids	8	C8H9NO2	O=C(O)C(N)C1=CC=CC=C1	ZGUNAGUHMKGQNY-UHFFFAOYNA-N	HMDB=HMDB0002210,ChEBI=CHEBI:44962;CHEBI:55484;CHEBI:77399;CHEBI:136765;CHEBI:439819,FooDB=FDB022909,STOFF=STOFF_5701,BMDB=BMDB02210,Urine=HMDB0002210,Serum=HMDB0002210	152.07115:6507 153.0745:842 154.07786:92	95.05126:38 106.0657:241 113.96106:17 124.08087:16 134.06096:87 135.04494:16 137.08157:18 151.0728:21 152.06685:79 152.07825:16	106.0657; C7H8N; NCC=1C=CC=CC=1				46.00115; CH2O2; O=CO			
Vanillic acid (not validated)_338	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24895	0	0	0	0	0	0	0	0	0	OP_Root_Pos-173	OP_Root_Pos	24895	4.4	165.0551	3.84	[M+H-H2O]+	Homovanillic acid	MS/MS confirmed	Annotated	2	Homovanillic acid	Amino acids	9	C9H10O4	O=C(O)CC1=CC=C(O)C(OC)=C1	QRMZSPFSDQBLIX-UHFFFAOYSA-N	HMDB=HMDB0000118,KNApSAcK=C00029504,ChEBI=CHEBI:545959;CHEBI:133744,SMPDB=PW_C000074,YMDB=YMDB01711,FooDB=FDB001783,BMDB=BMDB00118,Urine=HMDB0000118,Saliva=HMDB0000118,Feces=HMDB0000118,CSF=HMDB0000118,Serum=HMDB0000118,PubChem=6950168;1738,PlantCyc=CPD-7651,UNPD=UNPD133661	165.05505:24895 166.0584:2884 167.06176:2347	77.03919:18 79.04872:22 79.05591:32 81.04597:17 85.02869:16 91.06061:41 92.0551:18 93.0631:16 93.07061:40 105.03097:26 133.02771:16 137.0618:73 137.09595:21 165.05219:628	137.0618; C8H9O2; OC1=CC=C(C=C1(OC))C				27.9904; CO; C=O			
Phenylalanine_359	19734	19086	4701	5458	1649	26306	16005	29507	38187	47488	13892	24788	35037	11176	457	24279	6855	39454	6871	16206	40649	7756	19600	51057	26734	20632	67289	11395	8339	3395	18248	ST_Tuber_Pos-113	ST_Tuber_Pos	67289	4.83	166.0862	2.3	[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	166.08624:67289 167.08959:12726 168.09295:1055	77.0324:28 91.05425:21 93.06313:17 93.06971:43 94.07509:18 103.0424:22 103.05489:318 104.05526:23 107.0489:38 114.19124:17 120.05695:19 120.08037:7085 120.11021:18 120.11984:17 120.14455:21 121.08096:324 121.08707:374 122.08569:23 122.09104:29 123.06268:18 124.94979:29 131.04707:100 131.05473:124 132.05769:39 149.05469:91 149.06601:27 150.05525:20 166.05672:22 166.06531:45 166.08784:1247	166.08784; C9H12NO2; O=C(O)C(N)CC1=CC=CC=C1	120.08037; C8H10N; NCCC1=CC=CC=C1			46.0075; CH2O2; O=CO			
Tyrosine_513	0	7726	0	849	686	977	1464	5356	4226	3525	811	11370	7601	0	6823	5523	20114	5537	3358	3470	0	1393	6322	19249	4998	3658	38159	8204	6686	4620	28558	ST_Tuber_Pos-164	ST_Tuber_Pos	38159	4.58	182.0811	1.79	[M+H]+	Tyrosine	MS/MS confirmed	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	182.08113:38159 183.08448:6254 184.08784:784	77.02893:20 77.04035:40 81.07052:18 86.09242:17 91.03532:20 91.04898:76 91.05456:160 95.04883:61 97.97234:20 100.92776:21 103.0505:24 107.05145:40 108.04677:24 118.76956:18 119.03678:22 119.04734:309 119.05541:49 120.05276:51 121.06582:20 123.04359:625 136.01907:17 136.05522:26 136.06528:107 136.07622:1394 137.07233:40 137.08075:17 137.09277:22 139.94894:22 141.96065:20 145.93289:19 147.0433:478 147.05241:56 148.0522:27 164.01656:17 165.05605:1117 165.51657:17 165.68909:20 166.04617:36 166.05185:84 166.06633:47 166.71054:18 169.43295:23 172.87848:46 181.92715:21 182.06168:21 182.082:559	182.082; C9H12NO3; O=C(O)C(N)CC1=CC=C(O)C=C1	165.05605; C9H9O3; O=C(O)CCC1=CC=C(O)C=C1	136.07622; C8H10NO; OC1=CC=C(C=C1)CCN		46.00578; CH2O2; O=CO			
Methoxytyramine_374	0	620	0	0	0	0	0	0	0	0	0	0	1248	0	0	0	0	0	0	0	0	0	0	0	1715	1472	388	0	0	0	0	ST_Root_Pos-256	ST_LeafStem_Pos	1715	3.23	168.1025	2.06	[M+H]+	3-Methoxytyramine	MS/MS confirmed	Annotated	2	Tyramine and derivatives	Amino acids	9	C9H13NO2	OC=1C=CC(=CC=1(OC))CCN	DIVQKHQLANKJQO-UHFFFAOYSA-N	HMDB=HMDB0000022,KNApSAcK=C00042132,ChEBI=CHEBI:1582,SMPDB=PW_C000015,FooDB=FDB021876,BMDB=BMDB00022,Urine=HMDB0000022,CSF=HMDB0000022,Serum=HMDB0000022,PubChem=6927014;1669,PlantCyc=CPD-7650,UNPD=UNPD65742	168.10251:1472 169.10586:257 170.10922:42	96.043:24 96.96468:18 119.04751:43 130.96477:17 151.07423:169 152.07825:18 168.07504:31 168.10289:50	168.10289; C9H14NO2; OC=1C=CC(=CC=1(OC))CCN	151.07423; C9H11O2; OC=1C=CC(=CC=1(OC))CC			17.02866; NH3; N	32.02672; CH4O; OC		
Allicin (not validated)_303	583	0	12646	0	0	0	0	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_Pos-282	AC_Root_Pos	12646	4.1	163.026	4.24	[M+H]+	Allicin	Top hit was used by considering unique masses. m/z 131 can be obtained by isomerization	Annotated	3	Allicin derivatives	Allicin derivatives	6	C6H10OS2	O=S(CC=C)SCC=C	JDLKFOPOAOFWQN-UHFFFAOYNA-N	HMDB=HMDB0033963,KNApSAcK=C00001242,ChEBI=CHEBI:28411,FooDB=FDB003537;FDB003562;FDB012190,PubChem=65036,PlantCyc=CPD-9275,UNPD=UNPD162835	163.02603:12646 164.02938:1194 165.03274:1395	57.03457:16 73.01318:53 91.02132:162 91.02735:55 92.02838:16 93.0144:17 131.05023:86 162.9865:41 163.02536:380 163.06273:47 163.12808:16	91.02132; C3H7OS; O=SCC=C	73.01318; C3H5S; C=CCS			31.9752; S; S			
Dipropenyl disulfide_186	1201	536	1194	0	0	0	0	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_Pos-172	AC_Bulb_Pos	1201	3.08	147.0317	6.41	[M+H]+	Di-1-propenyl disulfide	Top hit was used	Annotated	3	Allicin derivatives	Allicin derivatives	6	C6H10S2	C(=CSSC=CC)C	FHSDVOJKLYJNCQ-GLIMQPGKSA-N	HMDB=HMDB0041390,FooDB=FDB021322;FDB021323,UNPD=UNPD154308;UNPD164640;UNPD5585	147.03168:1201 148.03503:124 149.03839:423	73.01276:18 105.06872:20 106.97675:31	73.0128; C3H5S							
Allicin + 2H (not validated, isomer of 328)_327	1084	0	10090	0	0	0	0	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_Pos-263	AC_Root_Pos	10090	4	165.04	4.41	[M+H]+	R-1-Propenyl 1-propanesulfinothioate	Top hit was used by considering unique masses.	Annotated	3	Allicin derivatives	Allicin derivatives	6	C6H12OS2	O=S(CCC)SC=CC	XLVMWOFYTFNDKM-UHFFFAOYNA-N	HMDB=HMDB0032748,FooDB=FDB010712;FDB010714,UNPD=UNPD118612;UNPD19703	165.04004:1084 166.04339:134 167.04675:79	84.95367:17 124.95379:16 165.04254:16	91.0212; C3H7OS; CCC[S+]=O							
Allicin + 2H (not validated, isomer of 327)_328	3604	1023	0	0	0	0	0	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_Pos-264	AC_Bulb_Pos	3604	3.56	165.0409	6.17	[M+H]+	R-1-Propenyl 1-propanesulfinothioate	Top hit was used, but MS/MS cannot be interpreted	Annotated	3	Allicin derivatives	Allicin derivatives	6	C6H12OS2	O=S(CCC)SC=CC	XLVMWOFYTFNDKM-UHFFFAOYNA-N	HMDB=HMDB0032748,FooDB=FDB010712;FDB010714,UNPD=UNPD118612;UNPD19703	165.04089:3604 166.04424:446 167.0476:389	73.0132:37 74.0172:16 93.0357:23 104.98135:17 125.01063:24 126.97545:25	93.0357; C3H9OS	73.0132; C3H5S						
Allicin + 4H (not validated)_363	26548	3632	722	0	0	0	0	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_Pos-276	AC_Bulb_Pos	26548	4.42	167.0562	6.26	[M+H]+	S-Propyl 1-propanesulfinothioate	Top hit was used, but MS/MS cannot be interpreted	Annotated	3	Allicin derivatives	Allicin derivatives	6	C6H14OS2	O=S(CCC)SCCC	XPRZAEWSYWTDSQ-UHFFFAOYNA-N	HMDB=HMDB0034394,ChEBI=CHEBI:91021,FooDB=FDB012782,UNPD=UNPD166030	167.05624:26548 168.05959:3069 169.06295:3388	73.0093:116 73.01273:211 73.09583:17 75.00468:26 78.96844:33 78.97381:41 80.96747:24 94.96859:16 95.03046:19 96.95319:16 106.99332:52 106.99989:73 107.99446:17 108.00579:18 109.01393:22 125.01317:194 128.92802:16 128.94586:20 167.05983:243	125.0132; C3H9OS2	106.9999; C3H7S2	73.0127; C3H5S					
Ajoene (not validated)_937	1055	1356	2418	0	0	0	0	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_Pos-719	AC_Root_Pos	2418	3.38	235.0315	6.8	[M+H]+	Ajoene	Top hit was used by considering unique masses.	Annotated	3	Allicin derivatives	Allicin derivatives	9	C9H14OS3	O=S(CC=C)CC=CSSCC=C	IXELFRRANAOWSF-UHFFFAOYNA-N	HMDB=HMDB0033566,ChEBI=CHEBI:80707;CHEBI:80708,FooDB=FDB003580;FDB011636,UNPD=UNPD141703;UNPD182798;UNPD230574	235.03146:1356 236.03481:228 237.03817:166	113.04126:53 113.048:99 129.03992:62 161.01064:33	161.0089; C6H9OS2; S\C=C\CS(=O)CC=C	129.03686; C6H9OS; C=CCS(=O)CC=[CH+]						
Butyryl carnitine (isomer of 919)_920	0	417	0	0	0	0	0	0	0	0	0	1384	0	1905	0	0	0	0	0	0	1097	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-482	LE_Ripe_Pos	1905	3.28	232.1539	2.18	[M+H]+	Butyryl carnitine	Top hit was used.	Annotated	3	Acyl carnitines	Acyl carnitines	11	C11H21NO4	O=C([O-])CC(OC(=O)CCC)C[N+](C)(C)C	QWYFHHGCZUCMBN-UHFFFAOYNA-N	HMDB=HMDB0002013;HMDB0062510,ChEBI=CHEBI:7676;CHEBI:21949,YMDB=YMDB01536,FooDB=FDB022795,BMDB=BMDB02013,LipidMAPS=LMFA07070003;LMFA07070054,Urine=HMDB0002013,Saliva=HMDB0002013,CSF=HMDB0002013,Serum=HMDB0002013	232.15387:1905 233.15722:230 234.16058:16	85.0294:16 86.06662:16 135.02975:21 148.08493:43 182.07904:19 193.93542:17 232.15019:51 232.16057:34	85.02895; C4H5O2; CCCC(O)=O							
Butyryl carnitine (isomer of 920)_919	0	0	0	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	GG_Root_Pos-687	GG_Root_Pos	1397	3.15	232.1553	2.48	[M+H]+	Isobutyryl carnitine	MS/MS confirmed	Annotated	2	Acyl carnitines	Acyl carnitines	11	C11H21NO4	O=C([O-])CC(OC(=O)C(C)C)C[N+](C)(C)C	LRCNOZRCYBNMEP-UHFFFAOYNA-N	HMDB=HMDB0000736;HMDB0062556;HMDB0062606,ChEBI=CHEBI:73017;CHEBI:84838,FooDB=FDB022213,BMDB=BMDB00736,LipidMAPS=LMFA07070075,Urine=HMDB0000736,Serum=HMDB0000736	232.15526:1397 233.15861:312 234.16197:318	84.08272:43 85.02786:96 86.02864:18 100.0732:19 173.07298:18 232.14523:23 232.15442:27	85.02895; C4H5O2; CCCC(O)=O				59.07225; C3H9N; C[N+](C)C			
Hordenine_360	0	0	0	0	0	0	422	0	0	0	646	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Hordenine	GU_Root_Pos	646	2.81	166.12264	2.05	[M+H]+	Hordenine	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Phenethylamines	Others	10	C10H15NO	CN(C)CCC1=CC=C(O)C=C1	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	HMDB=HMDB0004366,KNApSAcK=C00001417,ChEBI=CHEBI:5764,FooDB=FDB012750,STOFF=STOFF_1553,BMDB=BMDB04366,PubChem=68313,UNPD=UNPD82916		77.04094:93 78.04442:20 91.0537:29 91.0606:25 92.05173:22 93.07047:195 94.06979:30 94.0793:36 103.05019:72 103.0604:33 104.05882:18 121.04276:17 121.0652:3295 122.04065:25 122.06667:285 123.06456:25 166.1021:35 166.12234:2600 166.14209:39								
Dehydrosalsolidine_697	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	Dehydrosalsolidine	AT_Root_Pos	361	2.56	206.11756	2.93	[M+H]+	Dehydrosalsolidine	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Dihydroisoquinolines	Others	12	C12H15NO2	COC1=CC2=C(C=C1OC)C(C)=NCC2	VASUQTGZAPZKFK-UHFFFAOYSA-N	NA		71.61298:22 75.02518:25 91.05326:60 93.07362:50 103.0519:66 105.06982:43 107.04816:33 115.05434:95 115.06445:25 116.05431:38 116.06213:46 117.05797:104 117.07694:21 119.04715:87 119.07076:21 121.06104:21 121.06737:24 121.092:25 127.05333:38 128.03998:20 130.0573:20 130.07164:20 132.06035:17 132.08078:538 133.07648:18 133.08594:86 133.09421:85 133.98907:18 134.07362:17 134.09496:17 134.10017:22 135.08443:18 142.29922:23 143.04953:23 143.07402:20 144.04988:19 144.06956:60 144.08116:377 144.13596:17 145.08208:356 145.08875:1279 146.0213:20 146.05524:27 146.06522:166 146.08771:144 146.1002:25 147.03935:19 147.06969:148 147.08038:23 148.03722:68 148.05466:38 148.06535:35 149.05112:23 150.06731:55 157.06517:40 157.12343:35 157.16272:19 158.00755:25 159.07678:20 160.07651:381 160.08739:83 161.07834:174 161.08861:78 161.87917:19 162.05798:18 162.0912:2300 163.05008:22 163.08531:96 163.09399:84 163.10318:31 163.23817:27 164.06:20 164.10297:18 165.09908:18 166.09006:20 173.08463:361 174.05081:40 174.05939:87 174.0914:667 175.05782:18 175.06671:36 175.097:120 175.25345:18 176.05481:18 176.06717:95 176.07831:118 178.11407:24 178.12228:17 184.99016:17 188.06363:115 188.07117:177 189.07576:166 189.6805:23 190.08752:5720 191.03348:33 191.04166:19 191.05675:21 191.07068:34 191.09357:2920 191.9185:24 191.96486:28 192.08122:19 192.09486:259 192.12086:21 192.19493:17 192.9529:18 193.08659:19 193.10645:17 194.10696:22 204.09805:17 205.09593:27 205.79556:20 206.02316:19 206.07414:61 206.08592:47 206.11761:24335 206.14035:30 206.15923:552 206.28748:34								
Geniposide_2140	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	351	0	0	0	0	0	0	0	0	0	Geniposide	OP_Root_Pos	351	2.55	389.14422	3.42	[M+H]+	Geniposide	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Iridoid O-glycosides	Iridoid glycosides	17	C17H24O10	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC=C2CO	IBFYXTRXDNAPMM-UHFFFAOYNA-N	KNApSAcK=C00000320,ChEBI=CHEBI:5299,UNPD=UNPD120048;UNPD31081;UNPD211005		149.05606:91 149.06737:81 149.91974:23 177.04785:62 177.06184:38 181.08864:43 191.05838:18 191.0692:39 195.07286:25 209.08374:269 210.08752:18 227.078:23 227.0936:31 353.1347:29								
Quercetin-3-O-xyloside_2361	0	0	0	0	0	445	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Quercetin-3-O-xyloside	GG_LeafStem_Pos	445	2.65	435.09219	4.17	[M+H]+	Quercetin-3-O-xyloside	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Flavonoid-3-O-glycosides	Flavonol O-glycosides	20	C20H18O11	OC1COC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(O)C1O	PZZRDJXEMZMZFD-UHFFFAOYNA-N	KNApSAcK=C00005368;C00005369;C00005370;C00013833;C00031115;C00048520,ChEBI=CHEBI:69456,NANPDB=NANPDB_314;NANPDB_411;NANPDB_2767;NANPDB_3187;NANPDB_3414,LipidMAPS=LMPK12112168;LMPK12112169;LMPK12112226,UNPD=UNPD134777;UNPD184306;UNPD187630;UNPD195242;UNPD48907;UNPD62145;UNPD88032;UNPD9000		111.00577:18 133.05066:28 149.02708:86 153.02368:28 203.03136:17 229.05107:68 247.07436:23 257.04605:18 274.05392:17 275.04816:18 285.02847:35 299.3891:17 303.01138:28 303.04895:1656 304.04868:334 305.05841:104 310.20404:20 356.96277:33 395.97736:19 396.9798:31 398.00116:41 435.08719:59 435.10172:55								
Quercetin-3-O-glucosyl-6''-acetate_2709	0	0	0	0	0	389	0	0	0	642	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Quercetin-3-O-glucosyl-6''-acetate	GU_LeafStem_Pos	642	2.81	507.11332	4.42	[M+H]+	Quercetin-3-O-glucosyl-6''-acetate	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	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		56.3019:30 69.02915:17 69.03194:48 69.03714:60 74.6048:30 81.02975:108 81.03554:75 81.04051:44 97.03012:37 98.03453:19 99.044:23 109.02093:38 109.02834:227 121.0127:38 127.03151:68 127.03842:294 128.0425:20 137.01384:29 137.02025:42 145.04526:25 153.0248:39 163.03006:20 165.01605:25 165.02293:24 187.03664:27 187.06009:483 188.05922:50 201.05823:36 201.44354:18 202.05182:28 205.06535:68 206.05823:21 213.06155:21 223.02872:34 225.34657:32 229.04414:25 229.05553:22 257.04187:46 257.05966:24 261.03711:24 263.84335:27 275.0527:18 285.03241:21 285.04874:25 302.01831:23 302.03629:28 302.28525:20 302.37729:26 303.00775:221 303.04904:7226 303.07605:37 303.10764:17 304.01135:20 304.05365:1597 305.0455:172 306.04709:33 306.06436:53 330.79816:37 345.04858:18 345.06339:60 411.07233:21 469.79019:25 490.08963:21 507.04532:32 507.11667:1048								
Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside_3031	0	0	0	0	0	0	0	497	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside	GM_LeafStem_Pos	497	2.7	611.16066	4.15	[M+H]+	Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Flavonoid-3-O-glycosides	Flavonol O-glycosides	27	C27H30O16	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	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		70.31193:18 85.02695:173 86.03527:23 111.04704:24 127.03722:17 129.0531:151 129.06073:55 129.83289:56 130.05374:27 131.06386:24 145.04797:18 147.06355:158 152.72282:21 165.08588:20 169.04814:22 219.06285:20 237.86032:23 255.09511:18 287.04965:20 288.0596:20 302.99777:38 303.01257:21 303.05139:2605 304.05609:529 304.10629:21 305.05017:24 309.10837:29 309.12039:47 313.23773:18 315.05292:18 316.05515:21 327.04224:18 327.05704:18 345.03873:25 345.05566:104 345.06705:307 346.07001:60 347.05945:35 367.07086:39 369.02167:23 369.0726:99 370.06189:21 371.06509:17 375.07669:17 395.06946:38 413.07108:49 413.09988:105 414.07883:20 414.09995:22 416.12149:17 431.1026:59 431.11453:39 432.11426:60 449.10693:500 450.10284:75 450.11948:47 452.93433:18 507.11026:24 611.15851:485 611.19666:25								
Diosmetin-7-O-rutinoside_3019	0	0	0	0	0	0	0	0	0	367	0	0	0	0	0	0	0	0	0	0	0	0	718	0	0	0	0	0	0	0	0	Diosmetin-7-O-rutinoside	OS_LeafStem_Pos	718	2.86	609.1814	4.39	[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		54.12302:23 64.79633:31 68.71825:21 69.21805:33 69.56422:17 71.04642:71 85.01707:26 85.02785:133 85.03586:18 98.86075:17 120.67483:17 126.13664:17 129.05289:125 146.04732:29 147.06345:50 183.60896:29 184.51607:21 187.57008:32 190.42967:20 205.32028:21 258.04565:49 270.41818:19 286.0466:250 286.06235:56 286.69812:28 287.04855:93 287.80273:19 295.40958:27 298.54236:28 300.89359:31 300.95654:25 300.97034:38 300.99567:44 301.01404:125 301.03009:197 301.06989:14331 301.11685:18 301.18417:25 301.20892:17 301.28534:24 301.82449:21 301.97739:18 301.99323:21 302.02609:24 302.05109:241 302.07281:2377 302.09317:213 302.32324:20 303.04962:51 303.08081:286 303.36594:18 304.07828:84 304.0994:19 305.62769:18 308.98962:17 314.31055:17 316.20325:17 351.40674:37 354.83334:19 355.52991:24 365.10544:17 372.21613:20 380.48141:35 393.10205:37 393.52505:33 409.80325:23 411.81717:18 429.09717:20 434.94522:26 447.14682:28 450.18494:17 451.1795:34 458.3244:25 461.92191:22 462.58289:21 462.61868:25 463.06894:87 463.12164:5920 463.18939:19 463.79279:17 464.05756:54 464.12555:1383 464.9436:19 465.0676:20 465.09775:24 465.12857:336 466.12997:42 467.43546:21 483.9473:21 543.35577:17 575.14679:20 597.53467:21 602.9342:18 607.39258:17 608.27533:21 608.47211:23 609.09613:76 609.12164:123 609.1817:6482 609.23975:17								
6-Hydroxyflavanone_994	0	0	0	0	0	619	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6-Hydroxyflavanone	GG_LeafStem_Pos	619	2.79	241.08592	7.17	[M+H]+	6-Hydroxyflavanone	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Flavanones	Flavanone O-glycosides	15	C15H12O3	OC1=CC2=C(OC(CC2=O)C2=CC=CC=C2)C=C1	XYHWPQUEOOBIOW-UHFFFAOYNA-N	ChEBI=CHEBI:34471		53.03598:46 55.02037:24 67.44691:20 68.99454:43 77.03195:17 77.03822:26 77.04552:28 79.05534:32 81.02077:21 81.02631:100 81.03471:347 82.03442:33 92.05729:40 95.08562:35 103.03116:30 103.05367:1730 104.04697:31 104.0585:137 104.78886:19 105.03397:37 105.04021:22 105.06772:65 106.56616:33 107.04602:20 107.3011:18 107.71519:20 108.0582:52 109.02798:457 109.49486:20 110.03489:26 114.22986:20 119.04697:74 128.06198:50 129.06139:24 129.07196:113 131.04849:3902 132.03088:87 132.05226:458 132.58838:22 133.04349:17 133.70039:17 134.05505:23 135.04796:128 136.01265:89 136.03949:27 136.42181:30 137.00703:63 137.0224:5427 138.01701:108 138.0276:295 138.22643:19 138.65071:18 139.03185:56 140.02692:40 141.0434:36 141.07199:45 142.95726:21 143.09438:17 144.08186:43 146.0406:32 146.07578:18 147.04433:75 147.05171:47 148.54002:19 151.03683:30 151.05943:44 151.60075:45 151.82939:18 152.06061:187 153.06604:47 153.07387:36 154.07426:30 154.60596:25 157.09862:27 158.04962:25 158.07036:492 159.07251:48 161.08823:25 162.34274:18 162.99089:20 163.00909:27 163.02492:25 163.03951:444 163.05118:47 164.04008:151 164.0504:55 164.06816:18 165.06837:144 166.07246:101 167.08136:139 167.09106:222 168.08211:26 168.09001:106 169.06477:34 171.07062:34 171.08072:63 172.08112:20 173.04263:18 175.76596:20 176.05577:41 177.05669:28 177.06775:46 177.0759:34 178.0658:25 178.07347:54 178.08192:31 179.07199:24 181.06471:59 183.06801:25 185.09409:143 189.92679:26 193.59425:47 194.06602:23 195.08194:730 196.08568:95 198.06931:17 199.06509:132 199.0748:501 200.07599:42 201.08427:73 206.07304:62 208.68416:42 213.05902:18 213.06995:21 213.08995:206 213.10893:30 214.09206:18 222.05626:20 222.07104:25 223.05156:45 223.07565:904 224.06238:19 224.07999:222 224.964:23 225.08141:18 226.05739:68 232.56842:31 239.05864:39 239.07059:132 240.07608:65 241.03476:22 241.0537:102 241.08557:8939 241.12976:20 241.28165:18								
Coniferyl aldehyde_476	0	0	668	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Coniferyl aldehyde	AC_Root_Pos	668	2.82	179.07027	4.76	[M+H]+	Coniferyl aldehyde	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Methoxyphenols	Ferulic acid and derivatives	10	C10H10O3	COC1=CC(C=CC=O)=CC=C1O	DKZBBWMURDFHNE-UHFFFAOYSA-N	HMDB=HMDB0141782,KNApSAcK=C00002728;C00035949,ChEBI=CHEBI:16547,FooDB=FDB001513,NANPDB=NANPDB_401;NANPDB_1499,PubChem=5280536,PlantCyc=CONIFERYL-ALDEHYDE,UNPD=UNPD167968;UNPD224637		65.03403:29 65.04173:64 69.50214:56 77.04279:30 79.05217:57 90.05513:30 91.0442:25 91.0542:354 91.061:37 92.06094:96 95.04935:18 96.42075:22 103.05104:30 103.05982:41 104.05421:17 105.06851:215 105.07936:17 105.32812:24 107.04716:84 107.05935:20 107.86728:22 108.05367:62 108.55178:19 110.88818:23 115.05416:50 118.03509:43 118.04382:161 119.04994:925 120.04849:30 120.06213:39 120.34025:17 121.51036:26 123.0405:47 123.04846:85 131.0542:58 133.06509:351 133.07335:77 135.04124:70 136.04298:25 136.05458:220 137.05688:33 139.95073:29 139.99002:25 142.59978:23 146.03076:111 146.03778:356 147.04272:1812 147.04953:639 148.04774:308 148.22058:17 149.06252:20 149.06964:20 150.06561:44 151.04385:29 151.06712:18 155.26785:17 161.03409:30 161.04538:49 161.06012:1477 161.30324:26 162.06267:167 162.07484:28 163.03839:66 163.06296:30 164.05022:43 164.28146:18 169.69855:24 175.65952:19 177.92606:20 178.95073:20 178.98425:23 179.07138:4288 179.10072:31 179.11252:30								
Sinapic acid_857	0	0	0	358	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Sinapic acid	AT_LeafStem_Pos	358	2.55	225.07575	4.21	[M+H]+	Sinapic acid	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Hydroxycinnamic acids	Cinnamic acid and derivatives	11	C11H12O5	COC1=CC(C=CC(O)=O)=CC(OC)=C1O	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		91.05439:65 93.03282:19 118.04156:33 119.04608:50 145.92859:29 146.03348:23 147.04478:51 148.04385:20 149.03056:18 170.60333:17 175.0437:56 176.05031:19 186.95346:53 190.92755:20 192.04239:67 195.92957:40 197.0489:41 207.06245:185 208.0578:27 208.07306:26 209.04695:21 224.06841:219								
Okanin-4'-O-glucoside_2453	0	0	0	0	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	0	Okanin-4'-O-glucoside	LE_Ripe_Pos	345	2.54	451.12349	4.1	[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		71.05415:30 81.00501:39 123.04344:44 127.03716:64 134.9958:23 135.04941:35 145.02539:83 145.04886:69 151.0426:23 153.00401:36 153.01553:357 154.02246:66 155.01482:51 162.97981:29 163.02069:39 163.03934:725 179.02725:21 179.03502:102 181.07207:17 187.0658:21 195.03244:28 196.01918:23 197.05461:58 215.07004:20 215.0777:20 225.05241:44 226.06454:28 241.05382:20 253.04333:175 253.05852:18 255.99585:17 257.03433:18 271.0481:26 271.05936:109 271.07513:25 274.04974:24 275.05472:31 288.79074:27 289.02075:50 289.03998:57 289.07092:2676 290.05319:20 290.06952:401 291.07394:137 291.09525:72 314.07541:20 355.07437:43 403.28287:32 416.10733:18 450.11368:21 451.09128:26 451.11481:148 451.12955:111 451.15622:71								
Apigeninidin_1087	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1040	0	0	0	0	0	0	0	0	0	0	0	0	0	Apigeninidin	MT_Root_Pos	1040	3.02	255.06519	3.87	[M+H]+	Apigeninidin	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	7-hydroxyflavonoids	Anthocyanidin O-glycosides	15	C15H10O4	OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC([O-])=C2C=C1	ZKMZBAABQFUXFE-UHFFFAOYSA-N	KNApSAcK=C00006610,ChEBI=CHEBI:2772,FooDB=FDB007650,PlantCyc=CPD-7096,UNPD=UNPD173736		66.76659:24 68.99528:96 70.90433:19 91.02276:17 91.05711:62 92.99541:30 93.03152:69 95.01694:20 107.72141:20 115.05347:136 116.05362:18 121.02752:204 121.03314:103 121.09378:18 122.04694:21 127.05418:87 128.06129:299 129.06786:135 129.07947:43 130.07169:42 131.08832:46 133.02052:17 133.02934:37 134.02808:20 135.04778:18 137.02145:38 139.05699:80 141.06447:64 141.07205:66 143.04039:38 143.04944:223 143.08688:20 144.0542:60 145.05725:18 145.06743:42 145.69514:18 147.0699:24 151.05302:51 152.0598:277 152.07176:96 153.05157:31 153.06053:44 153.06804:50 153.46196:20 154.05836:17 154.06619:20 155.04762:40 156.05879:19 157.05119:47 157.0657:640 158.05952:17 158.07422:70 158.56845:20 158.76259:22 161.06236:22 164.06487:23 165.07016:29 167.04828:47 169.05927:17 169.49429:25 170.07867:28 171.03026:90 171.04416:954 171.07603:18 172.04912:89 172.07925:17 181.0321:20 181.05664:100 181.06747:250 183.00027:20 183.06398:20 184.04663:45 185.01555:19 185.05624:79 185.06688:36 186.06599:107 187.0399:54 187.06787:29 187.0759:83 188.03873:18 188.08453:20 189.81795:18 192.69148:18 193.52641:29 195.0484:34 195.82016:21 197.05649:94 197.22633:24 197.2541:25 197.89723:29 198.05794:19 199.07895:20 200.08179:29 200.10863:18 207.97032:22 209.06161:82 209.3894:20 210.06175:26 210.06944:36 212.26872:22 212.63484:20 212.99409:21 213.03395:39 213.05441:268 213.0705:37 214.06073:57 226.061:67 226.25012:19 227.03879:21 227.07141:542 228.06664:20 228.11818:18 231.24977:32 236.04669:30 237.06268:19 238.06322:23 238.97591:17 250.08199:35 250.13037:17 251.56859:18 254.05357:32 254.06508:50 254.10178:18 254.11427:50 254.31635:17 254.55453:19 254.6523:34 254.85165:17 255.00522:20 255.02266:112 255.06534:24712 255.11024:221								
Pelargonidin-3-O-glucoside_2348	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	746	Pelargonidin-3-O-glucoside	ZM_Stem_Pos	746	2.87	433.11237	3.12	[M]+	Pelargonidin-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	21	C21H21O10	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O	ABVCUBUIXWJYSE-UHFFFAOYNA-O	HMDB=HMDB0033682,KNApSAcK=C00006629;C00006630;C00020665,ChEBI=CHEBI:31967,FooDB=FDB002748;FDB011785,LipidMAPS=LMPK12010007;LMPK12010016,PubChem=443648,PlantCyc=PELARGONIDIN-3-GLUCOSIDE-CMPD,UNPD=UNPD139931;UNPD157331;UNPD171399;UNPD176986;UNPD67411		71.56295:21 98.53932:32 121.03306:26 131.09045:30 145.06371:75 145.0705:50 149.02724:18 155.05003:23 159.07762:33 160.08698:30 162.17001:17 169.0636:37 170.99783:20 173.05434:41 173.06734:28 197.05197:17 215.06892:52 225.04794:50 226.06419:50 235.84747:19 238.05539:22 243.06714:22 268.65033:17 269.0386:18 271.01883:232 271.06116:10707 271.11078:17 271.36627:18 272.02438:31 272.06479:2039 272.44849:20 273.0433:20 273.06314:115 273.07391:70 273.16348:20 274.00272:21 274.06354:20 274.08728:17 274.59583:17 281.77618:17 284.15112:17 289.09979:24 289.97894:19 318.66306:22 328.02283:20 433.02475:40 433.07065:163 433.11304:2866 433.18179:18								
Peonidin-3-O-beta-galactoside_2525	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	330	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Peonidin-3-O-beta-galactoside	MT_LeafStem_Pos	330	2.52	463.12349	3.12	[M+H]+	Peonidin-3-O-beta-galactoside	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Anthocyanidin-3-O-glycosides	Anthocyanidin O-glycosides	22	C22H22O11	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		74.03343:23 106.26584:44 133.07114:27 161.65833:17 165.01616:21 171.04903:33 174.00948:30 187.03293:23 191.60614:28 201.04619:19 202.05016:36 202.06248:56 203.02689:46 203.0573:25 213.05:60 215.02039:32 216.04623:23 219.98721:25 229.00047:36 230.03088:23 230.0565:62 231.27023:20 243.0287:36 244.04271:30 244.31851:27 248.43225:27 257.03784:55 258.05203:244 259.02448:28 259.06473:66 259.69019:17 268.02292:76 268.0376:151 269.04474:43 281.8988:19 283.04916:32 285.02805:61 285.05435:22 285.86044:28 286.00806:33 286.04364:1195 286.05832:444 286.70825:20 286.80237:24 287.04654:136 287.05945:134 287.07245:47 288.05786:38 289.15759:54 290.25195:52 298.6734:22 300.10056:31 300.96048:43 300.97247:17 300.99057:20 301.02731:199 301.07092:13311 301.1326:17 301.88208:48 302.00287:74 302.06311:871 302.07684:1877 302.13345:18 302.29813:41 302.54004:22 303.04456:41 303.07291:302 303.61316:22 303.64423:17 304.60513:22 305.07608:24 305.30127:19 306.06305:18 306.53244:22 306.63257:21 321.0994:17 326.95221:17 358.45425:20 421.48935:41 437.03897:40 461.8569:27 463.05963:23 463.11252:2002 463.1358:2514								
Cyanidin-3-O-sophoroside_3029	0	0	0	0	0	899	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Cyanidin-3-O-sophoroside	GG_LeafStem_Pos	899	2.95	611.16011	2.77	[M]+	Cyanidin-3-O-sophoroside	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Anthocyanidin-3-O-glycosides	Anthocyanidin O-glycosides	27	C27H31O16	OCC1OC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	SXYMMDGPXYVCER-UHFFFAOYNA-O	HMDB=HMDB0125129,KNApSAcK=C00006658;C00014758,ChEBI=CHEBI:80438,FooDB=FDB002725,LipidMAPS=LMPK12010108;LMPK12010115,PubChem=11169452,PlantCyc=CPD-7842,UNPD=UNPD164680;UNPD169296		135.64891:31 141.06821:30 145.05112:29 159.50804:17 208.32574:34 213.04193:30 213.05714:21 236.39784:18 251.37445:27 252.51138:30 286.03885:29 286.0621:53 286.92996:42 286.96545:29 287.00284:100 287.01663:80 287.05502:13700 287.09851:17 287.26254:27 287.62927:20 288.01724:42 288.04608:558 288.05856:1894 288.18243:32 288.40042:20 288.65146:18 289.05252:182 289.06732:128 291.06146:26 291.16278:17 377.06049:17 403.57819:20 478.65912:17 487.16687:30 502.51947:31 602.65076:18 607.47369:17 610.15454:17 610.66754:20 611.03931:21 611.0788:164 611.10907:86 611.15973:6353								
Peonidin-3-O-glucoside_2524	0	0	0	0	0	987	367	0	0	693	504	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	409	Peonidin-3-O-glucoside	GG_LeafStem_Pos	987	2.99	463.12294	3.19	[M]+	Peonidin-3-O-glucoside	Annotated by negative	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		161.89322:21 166.02316:20 179.05771:26 185.06116:20 188.1364:30 202.06238:87 213.05081:40 213.05956:37 214.6058:20 229.04672:23 230.04887:21 231.0576:17 243.01903:20 246.09094:20 253.04706:30 257.04044:45 258.04099:105 258.06253:47 259.05072:45 259.06149:21 268.03543:99 277.52298:17 284.65854:19 285.03821:19 286.0174:29 286.0452:1166 287.05734:76 288.05179:19 288.06152:32 295.05118:34 300.48007:17 301.01297:43 301.02505:89 301.06958:7377 301.47064:17 302.04257:23 302.07639:1309 303.06726:79 303.08176:119 304.07486:25 306.52753:25 356.42252:20 378.2728:45 463.07913:37 463.12192:2497								
Indole-3-acetyl-L-glutamic acid_1589	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	790	0	0	0	0	0	Indole-3-acetyl-L-glutamic acid	ST_Root_Pos	790	2.9	305.1132	4.12	[M+H]+	Indole-3-acetyl-L-glutamic acid	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Glutamic acid and derivatives	Amino acids	15	C15H16N2O5	OC(=O)CCC(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O	YRKLGWOHYXIKSF-UHFFFAOYNA-N	HMDB=HMDB0038665,ChEBI=CHEBI:133516;CHEBI:136547,FooDB=FDB018064;FDB030924,PubChem=25200808,PlantCyc=INDOLE-3-ACETYL-GLU,UNPD=UNPD3249		84.04527:213 85.04957:18 102.04545:17 102.05356:135 103.0524:17 111.55934:23 122.99273:40 130.01186:20 130.02406:24 130.035:23 130.06429:8323 130.24748:19 130.37846:17 130.71901:18 131.05281:54 131.06943:807 131.44197:18 131.79829:20 132.062:27 132.09445:17 147.58931:18 148.0461:16 148.0605:1679 149.05164:20 150.06566:18 150.18784:20 157.04178:34 158.0591:413 158.07401:24 158.0889:21 176.06772:37 176.07906:41 178.94296:18 195.08858:19 196.07472:49 213.1053:66 214.0815:54 214.09177:18 214.10284:19 215.0921:36 220.54602:20 241.09778:125 242.10204:20 259.10602:407 260.10913:37 260.11783:46 262.11371:18 285.08679:21 287.09042:23 287.10251:150 287.11298:109 288.10568:50 288.11874:31 304.74915:17 304.97443:22 305.11258:2474								
Cyclo-prolylglycine_262	0	0	0	0	0	0	759	0	443	0	616	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Cyclo-prolylglycine	GG_Root_Pos	759	2.88	155.0815	2.06	[M+H]+	Cyclo-prolylglycine	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Alpha amino acids and derivatives	Amino acids	7	C7H10N2O2	O=C1CNC(=O)C2CCCN12	OWOHLURDBZHNGG-UHFFFAOYNA-N	KNApSAcK=C00011257,DrugBank=DB04541,UNPD=UNPD151054;UNPD219963		56.06039:23 67.35371:18 70.05955:25 70.06804:264 82.0652:150 96.08711:21 99.09144:17 105.07001:23 127.04367:20 127.07673:42 127.08901:175 130.3614:18 153.91774:17 155.08296:2654								
Rhoeadine_2121	0	0	0	0	595	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Rhoeadine	AT_Root_Pos	595	2.77	384.14416	4.65	[M+H]+	Rhoeadine	RT is correct, but MS/MS is not observed	RT validated, MS/MS not observed	1	Rhoeadine alkaloids	Alkaloids	21	C21H21NO6	COC1OC2C(N(C)CCC3=C2C=C2OCOC2=C3)C2=C1C1=C(OCO1)C=C2	XRBIHOLQAKITPP-UHFFFAOYNA-N	KNApSAcK=C00001911;C00025453,ChEBI=CHEBI:8836,UNPD=UNPD116157;UNPD128663;UNPD145478;UNPD19895;UNPD44624;UNPD90153		91.05283:37 105.06818:20 105.07533:20 105.27263:37 115.49012:17 130.06134:79 131.05:76 132.04636:55 132.05673:45 132.0799:64 133.36684:33 135.02757:18 135.04727:19 135.05443:20 136.04778:20 140.04872:31 145.07063:18 147.0405:56 148.02037:20 148.04549:98 148.05545:39 149.02069:49 149.0367:33 149.06169:313 150.06944:23 151.64684:26 158.05951:17 159.04286:44 159.05403:25 159.06958:61 160.07397:32 160.71196:29 161.02684:17 161.03987:23 161.05801:140 162.08076:52 162.17897:25 163.03719:99 163.06635:71 163.07704:122 164.04108:45 164.05548:21 164.34927:36 165.06705:20 166.06123:27 168.03178:23 172.07158:21 174.04465:27 175.03935:19 175.05562:18 175.06767:149 175.07855:77 176.05066:21 176.07036:153 177.05936:40 177.06937:95 177.08496:59 179.08868:47 181.07101:20 186.05247:29 187.99454:17 188.02359:27 188.03088:23 188.04556:41 188.07014:3418 188.13469:17 189.0285:19 189.05115:30 189.07852:1059 189.73996:40 190.02805:23 190.04935:390 190.08658:7308 190.12163:24 191.04646:91 191.06691:25 191.0871:671 191.09416:519 192.08194:22 192.09526:35 193.06377:61 193.09695:32 193.43887:31 193.85553:22 195.0793:38 195.09402:19 195.5246:24 199.56387:17 201.06693:19 203.09138:20 204.06476:80 204.08206:20 204.09515:26 204.29819:21 205.06247:322 205.07416:149 206.06624:127 207.03235:17 207.07753:97 207.08846:17 208.11057:27 209.04668:20 209.05998:19 210.82103:21 211.36893:18 212.06342:30 213.07182:20 213.87196:31 216.05266:25 216.06743:23 217.05377:82 217.0679:125 217.08545:20 218.06955:17 219.06819:22 219.0813:42 220.07169:45 220.94177:26 221.05353:74 221.06209:75 222.88354:20 223.06453:21 223.08107:53 223.08698:20 223.10536:20 223.11578:21 225.09712:45 227.86133:19 228.46423:17 230.09119:20 232.0425:49 232.89259:17 233.02251:20 233.06085:452 233.07756:22 234.06271:102 234.09654:47 235.04601:21 235.07503:566 235.10179:18 236.04482:24 236.07687:135 236.11142:22 237.05379:119 237.08333:22 237.09659:29 237.11104:28 237.12157:20 238.05191:18 238.09888:51 239.79135:17 242.90665:28 245.06519:137 246.0679:68 246.08839:74 246.09813:52 247.0018:18 247.07341:155 247.09427:20 248.05206:17 248.07884:121 248.10623:23 249.04437:45 249.05573:135 249.08363:18 249.12233:27 250.07848:72 250.08975:81 250.33606:30 251.05679:20 251.07353:179 252.07744:22 252.10336:39 253.08392:24 257.07257:19 257.95575:39 258.08752:23 259.08289:26 261.04498:139 261.05707:238 261.07413:68 261.59372:17 262.06158:91 262.0777:75 262.09006:105 263.07059:598 263.07999:204 263.10236:63 263.70892:20 264.07379:184 264.10736:21 265.08286:45 265.09335:17 265.10654:19 265.90369:17 266.05475:18 266.10535:28 266.11398:24 267.05692:18 267.06915:44 268.13062:37 268.14111:59 268.71146:24 269.14645:43 269.2272:20 271.04688:33 273.05508:62 274.05075:21 274.07196:20 274.09738:17 275.0524:51 275.07489:144 275.09192:44 275.10681:21 276.06894:40 276.08063:25 276.10129:59 276.11108:42 277.07495:135 277.0907:39 277.10477:47 277.1174:27 277.53558:21 278.04031:27 278.0546:20 278.06601:27 278.0845:119 278.11975:23 279.05307:47 279.07162:143 280.07272:44 281.05191:22 281.06921:17 281.08514:18 281.50507:19 282.11679:43 282.15756:20 289.04599:23 289.09103:30 289.75601:17 290.06387:22 290.08566:117 290.48773:17 291.02283:26 291.06625:472 291.08133:149 292.0452:19 292.06552:70 292.08374:62 292.09384:49 292.11496:20 293.06363:66 293.07928:280 294.07938:138 294.11392:184 295.05228:70 295.10446:38 295.11868:24 301.04095:26 302.97192:20 303.00513:40 303.04352:132 303.06381:1327 303.10236:39 303.46817:21 304.05325:100 304.07028:295 304.0947:128 304.10736:52 305.05566:46 305.08252:43 305.10385:32 305.11868:40 305.17996:23 305.62036:23 306.04819:20 306.07074:41 306.09473:20 306.10455:21 306.12268:18 307.03204:23 307.04752:26 307.07098:17 307.10339:22 307.69885:19 308.05066:21 308.06436:85 308.09982:132 309.07471:218 310.07288:31 310.09381:19 310.95764:20 312.1106:23 313.55222:20 317.07635:60 318.06671:25 318.08231:57 319.04724:20 319.06293:77 319.07843:100 319.0986:27 319.86215:30 320.04675:18 320.06427:118 320.09003:1585 320.1272:18 321.03848:20 321.06833:222 321.08658:407 321.10263:264 322.05029:39 322.08691:187 322.10934:138 322.12665:26 323.06833:41 323.10553:117 323.12799:21 324.08881:17 324.11945:47 324.13373:102 324.34839:20 325.12619:46 326.08453:19 326.13098:24 327.82385:17 330.07269:17 332.09082:27 332.10434:18 333.09064:21 333.10739:70 334.03455:42 334.05814:24 334.07318:70 334.10669:1992 335.04416:18 335.0621:46 335.08408:23 335.10248:172 335.12021:526 335.94266:17 336.07266:76 336.08801:71 336.11462:121 336.12622:29 337.07608:84 337.08963:146 337.10153:109 337.1333:22 338.08163:39 338.10202:60 338.95901:20 339.104:20 347.70352:30 350.10242:24 351.83691:29 352.02725:42 352.06363:123 352.11655:14522 352.1694:76 352.27075:22 353.05612:36 353.07477:35 353.1196:3464 353.26697:22 353.56137:18 354.04059:24 354.08206:20 354.12305:458 354.38489:18 355.02563:20 355.10678:35 355.12637:19 355.14001:30 355.70483:50 355.82397:26 356.09656:20 358.21817:20 359.75192:27 366.0835:19 366.13181:539 366.15063:83 367.12427:69 367.14294:52 368.12814:20 375.17932:17 377.16687:20 382.11777:25 383.08768:17 383.8978:20 384.07016:39 384.08649:121 384.14191:14859 384.19757:329 384.24203:30 384.26617:25								
C8H13NO4S_827	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5623	2623	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-470	NT_LeafStem_Pos	5623	3.75	220.0651	2.24	[M+H]+	C8H13NO4S	Second hit was used by considering unique masses.	Annotated	3	Formula predicted	Formula predicted	8	C8H13NO4S				220.06511:5623 221.06846:578 222.07182:575	71.07322:16 77.00581:16 95.01373:17 95.04904:21 98.0584:25 98.06988:20 141.95453:23 174.05887:66 181.97714:36 184.7691:16 202.9715:41 220.06534:199					46.00647; CH2O2; O=CO			
C10H11NO2_458	3216	1098	556	0	0	0	0	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_Pos-347	AC_Bulb_Pos	3216	3.51	178.0878	4.61	[M+H]+	C10H11NO2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	10	C10H11NO2				178.08781:3216 179.09116:489 180.09452:175	109.06721:17 130.0674:34 132.07927:72 133.09122:27 150.09535:20 160.07671:123 177.05064:65 178.08437:50								
C10H11NO3_596	0	1278	474	0	0	0	0	421	0	0	0	2188	0	2423	0	0	0	0	0	615	2893	0	0	2071	0	0	0	0	0	0	0	NT_Root_Pos-506	NT_Root_Pos	2893	3.46	194.0813	3.52	[M+H]+	C10H11NO3		Formula predicted	3	Formula predicted	Formula predicted	10	C10H11NO3				194.08125:2893 195.0846:333 196.08796:99	69.03186:27 80.04831:45 87.04954:21 108.0442:92 108.04924:43 113.96831:44 131.0742:24 136.07442:42 148.07857:24 149.11008:16 155.00169:20 166.08688:90 166.09337:33 167.09079:43	136.0744; C8H10NO	108.0442; C6H6NO	80.0483; C5H6N					
C10H11NO4_750	771	591	11075	0	2025	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6913	0	0	0	0	0	0	0	0	0	AC_Root_Pos-616	AC_Root_Pos	11075	4.04	210.0767	2.18	[M+H]+	C10H11NO4	Formula predicted, calboxylic acids containing metabolites (Dipeptides)	Formula predicted	3	Formula predicted	Formula predicted	10	C10H11NO4				210.07674:11075 211.08009:2018 212.08345:421	77.03386:20 93.05774:20 93.36569:29 109.06245:23 118.06254:21 118.07114:69 119.04367:18 120.08143:17 123.06204:25 137.0338:18 146.06357:117 159.05054:16 164.06021:18 164.07205:229 165.03679:16 165.07866:41 192.05901:37 192.06873:177 193.06906:38 194.04512:16 209.09679:55 209.1067:21 209.12184:17 210.04901:22 210.06082:22 210.07582:455 210.10974:20	118.07114; C8H8N; C=1C=CC(=CC=1)CNC				46.00377; CH2O2; O=CO	46.00377; CH2O2; O=CO		
C10H13NO2_493	39578	24227	21247	0	0	0	0	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_Pos-358	AC_Bulb_Pos	39578	4.6	180.1026	2.25	[M+H]+	C10H13NO2	Formula predicted, carboxylic acid contating amino acids	Formula predicted	3	Formula predicted	Formula predicted	10	C10H13NO2				180.10257:39578 181.10592:8690 182.10928:772	107.06954:16 107.07788:37 109.06482:20 110.0988:27 132.20885:22 134.09808:611 135.06729:21 135.09218:23 135.10629:497 136.10307:16 136.11189:53 136.53319:16 138.09421:22 141.96136:16 148.07707:106 152.10181:18 165.0527:18 165.06311:17 165.07954:128 166.07217:29 179.45595:16 180.07408:18 180.10214:4367	134.09808; C9H12N; N=1C=CC=C(C=1)CCCC				46.0041; CH2O2; O=CO			
C10H13NO3_621	2684	1208	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	825	0	0	0	0	0	0	0	AC_Bulb_Pos-439	AC_Bulb_Pos	2684	3.43	196.0982	2.46	[M+H]+	C10H13NO3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	10	C10H13NO3				196.09818:2684 197.10153:620 198.10489:75	95.08456:25 96.04055:63 117.06873:23 130.06937:16 131.06783:17 148.07973:43 150.08359:22 150.09608:53 151.09323:26 153.05396:16 154.97307:25 158.00526:22 160.07785:18 179.08928:22 196.10152:251								
C10H14N2_319	0	0	0	0	0	0	1256	0	0	0	2373	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4784	0	0	0	0	0	ST_Root_Pos-229	ST_Root_Pos	4784	3.68	163.123	2.35	[M+H]+	C10H14N2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	10	C10H14N2				163.12296:4784 164.12631:593 165.12967:41	106.06288:33 112.53967:23 120.07085:19 120.07993:83 148.09665:22 163.12424:414	120.0799; C8H10N	106.06288; C7H8N	148.09665; C10H14N					
C10H16N4O_740	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7149	0	0	0	0	0	0	0	OS_Root_Pos-565	OS_Root_Pos	7149	3.85	209.1402	3.26	[M+H]+	C10H16N4O	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	10	C10H16N4O				209.14018:7149 210.14353:846 211.14689:167	81.03688:21 94.02755:19 96.04041:68 105.04183:17 108.0433:35 122.06511:16 122.09851:77 123.05087:23 147.09259:16 149.1022:17 149.11475:17 150.09593:17 164.12036:24 167.11209:25 174.95755:18 192.09656:18 192.11339:90 192.12558:31 193.11122:39 209.14351:430 209.15976:40								
C10H19NO2S_812	0	0	0	985	2441	0	0	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_Pos-399	AT_Root_Pos	2441	3.39	218.122	5.62	[M+H]+	C10H19NO2S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	10	C10H19NO2S				218.12196:2441 219.12531:463 220.12867:176	64.99319:25 80.99849:25 82.00356:20 82.99551:22 93.0719:20 218.12253:133								
C10H7NO4_693	0	0	0	0	0	0	0	0	0	0	0	0	978	535	0	0	0	0	0	0	0	0	0	0	2222	437	0	390	0	0	0	LE_LeafStem_Pos-439	ST_LeafStem_Pos	2222	3.35	206.0463	2.55	[M+H]+	C10H7NO4		Formula predicted	3	Formula predicted	Formula predicted	10	C10H7NO4				206.0463:978 207.04965:188 208.05301:38	145.93619:17 160.04353:28 206.04881:41								
C10H8O3_436	721	1121	0	0	0	0	0	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_Pos-296	AC_Leaf_Pos	1121	3.05	177.055	3.5	[M+H]+	C10H8O3		Formula predicted	3	Formula predicted	Formula predicted	10	C10H8O3				177.05499:1121 178.05834:174 179.0617:135	119.03295:22 177.0544:71								
C10H9NO3_572	621	576	1190	0	0	0	0	0	0	0	0	334	0	2299	0	0	0	0	0	421	361	0	370	0	332	327	443	0	0	384	379	LE_Ripe_Pos-316	LE_Ripe_Pos	2299	3.36	192.0667	2.8	[M+H]+	C10H9NO3		Formula predicted	3	Formula predicted	Formula predicted	10	C10H9NO3				192.06674:2299 193.07009:630 194.07345:212	108.04351:46 110.97906:24 118.0721:23 120.08791:32 146.05766:40 147.05405:16 147.07405:24 148.07556:23 149.08592:28 164.98286:28 192.06535:148 192.0777:23 192.10158:16								
C10H9NO3_569	0	0	0	0	1316	0	0	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_Pos-269	AT_Root_Pos	1316	3.12	192.065	5.97	[M+H]+	C10H9NO3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	10	C10H9NO3				192.065:1316 193.06835:511 194.07171:77	77.04505:30 89.5093:32 105.05974:20 116.04435:59 117.06412:22 147.07259:20 176.03577:21 192.07576:22								
C11H10N2O2_670	0	0	375	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Vasicinone	AC_Root_Pos	375	2.57	203.0815	3.42	[M+H]+	C11H10N2O2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H10N2O2					62.66513:19 72.18004:33 77.03256:30 77.03915:117 78.03981:18 82.02962:654 89.04027:23 90.03779:38 102.03804:44 103.02579:27 103.03248:22 103.05071:17 103.05917:56 104.05058:56 105.02941:19 105.03628:42 115.05135:70 115.05733:21 116.05327:89 116.05774:32 117.0397:18 117.05549:20 119.0389:35 119.20963:21 127.80822:18 128.04251:20 128.04832:54 128.05688:44 129.0424:24 129.05826:60 130.02695:87 130.04903:18 130.06067:103 130.06819:345 131.05138:89 131.06506:29 131.07535:22 131.29854:22 132.04405:20 140.04648:212 140.05266:72 141.04852:18 142.03391:25 142.04791:39 142.06941:25 143.06708:22 143.07687:27 143.6599:20 144.05411:24 145.04288:64 146.06122:20 147.05563:22 153.55872:23 155.05586:79 155.06241:89 155.0737:23 155.08514:27 156.06059:38 156.07085:46 156.08888:24 156.68044:18 157.0603:20 157.07133:153 157.07942:319 158.04652:20 158.06064:150 158.07004:115 158.07967:114 159.04889:17 159.06711:22 159.72644:21 167.0592:526 168.06387:114 169.05264:22 169.59605:30 175.02864:23 177.12193:19 181.49492:19 183.05855:19 183.50751:17 184.0634:437 185.03951:64 185.07205:13064 185.10204:19 185.11433:34 185.23705:24 185.85295:24 186.04529:59 186.07466:1351 186.0826:363 187.0681:69 187.077:120 187.08769:39 187.57668:17 188.55392:18 189.58846:20 202.14185:17 202.88133:21 202.97174:20 203.04474:22 203.05765:66 203.08328:13929 203.12485:199 203.2429:27	203.08328; C11H11N2O2; O=C1C=3C=CC=CC=3(N=C2N1CCC2(O))	185.07205; C11H9N2O; O=C1C=3C=CC=CC=3(N=C2N1CCC2)			18.01123; H2O; O	46.00386; CH2O2; O=CO		
C11H10O4_704	0	0	0	627	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1042	0	0	ZM_Root_Pos-417	ZM_Root_Pos	1042	3.02	207.0663	4.61	[M+H]+	C11H10O4		Formula predicted	3	Formula predicted	Formula predicted	11	C11H10O4				207.06631:1042 208.06966:137 209.07302:203	121.07163:31 165.97824:50 166.0554:18 175.03964:65 179.0685:21 181.0865:23								
C11H11NO5_967	2011	445	2071	0	442	0	0	0	0	0	0	937	0	31329	0	0	0	0	0	826	624	0	494	565	0	0	0	0	0	0	0	AC_Bulb_Pos-629	LE_Ripe_Pos	31329	4.5	238.0712	1.74	[M+H]+	C11H11NO5	Formula predicted: Carboxylic acid containing amino acids. Top hit was used by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	11	C11H11NO5				238.07124:2011 239.07459:344 240.07795:124	192.06602:53 238.0757:31					46.00968; CH2O2; O=CO			
C11H12O3_584	411	0	0	0	699	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1714	0	427	ZM_Root_Pos-335	ZM_Root_Pos	1714	3.23	193.0863	3.06	[M+H]+	C11H12O3		Formula predicted	3	Formula predicted	Formula predicted	11	C11H12O3				193.08632:1714 194.08967:239	105.05994:27 105.06898:28 105.07723:36 115.05114:18 133.06596:19 136.07605:22 138.07184:16 161.06665:20 162.0654:70 183.51288:17 193.09901:16								
C11H14O4_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	0	4214	0	1560	ZM_Root_Pos-442	ZM_Root_Pos	4214	3.62	211.0975	2.22	[M+H]+	C11H14O4		Formula predicted	3	Formula predicted	Formula predicted	11	C11H14O4				211.0975:4214 212.10085:545 213.10421:140	121.06097:21 123.0449:35 124.0536:17 149.06313:41 150.07266:18 152.90659:16 167.07034:88 168.07545:78 181.06558:16 181.08434:110 182.08481:26 211.08836:20 211.10452:26								
C11H14O4_583	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	457	0	1171	ZM_Stem_Pos-255	ZM_Stem_Pos	1171	3.07	193.0851	2.69	[M+H-H2O]+	C11H14O4		Formula predicted	3	Formula predicted	Formula predicted	11	C11H14O4				193.08513:1171 194.08848:193 195.09184:22	115.05129:40 133.0649:28 133.07089:33 134.0193:16 154.98877:16 161.05618:40 193.08824:33								
C11H15NO2_597	1553	0	597	0	0	0	0	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_Pos-429	AC_Bulb_Pos	1553	3.19	194.12	3.41	[M+H]+	C11H15NO2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H15NO2				194.12:1553 195.12335:410 196.12671:17	89.03593:24 113.9633:20 117.03286:18 117.04498:22 133.02196:16 137.06097:35 146.0945:22 148.1123:84 149.06006:16 149.0675:24 149.11755:24 154.98235:43 176.10539:46 176.11629:16 177.05193:16 177.05716:38 178.0605:16 194.0578:51 194.08206:23 194.0966:16 194.11604:39								
C11H16N2O9_1707	0	0	0	0	0	7189	0	0	856	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-1457	GG_LeafStem_Pos	7189	3.86	321.0977	2.01	[M+H]+	C11H16N2O9	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H16N2O9				321.09769:7189 322.10104:1817 323.1044:103	70.06654:40 84.03944:93 84.04509:36 130.04305:48 130.04927:185 141.06444:17 144.07027:18 152.02063:18 153.06689:18 158.02702:21 176.03963:21 185.03836:28 189.54922:26 191.05347:20 192.0403:21 197.0493:27 200.08035:51 225.0359:66 230.05257:17 231.03816:31 231.04791:27 234.05205:30 234.06778:20 235.02025:17 250.03542:24 262.57016:23 264.07495:27 285.05991:22 289.57248:29 312.5824:30 313.08109:37 314.35681:24 320.08414:19 321.09506:118 321.10355:60	225.0359; C9H9N2O5; O=CCC(NC(=O)C)C(=O)NC(C(=O)O)C	130.04927; C5H8NO3; O=CC(NC(=O)C)CO	84.03944; C4H6NO; O=CCCCN					
C11H16O2_503	0	1479	571	1017	0	0	0	0	0	0	0	1060	994	570	608	1589	411	0	0	1040	0	0	3739	0	0	0	0	1595	0	0	0	OS_LeafStem_Pos-240	OS_LeafStem_Pos	3739	3.57	181.1239	7.11	[M+H]+	C11H16O2		Formula predicted	3	Formula predicted	Formula predicted	11	C11H16O2				181.12387:3739 182.12722:312 183.13058:22	83.04919:21 99.96481:47 100.9461:20 107.08319:50 111.03244:22 111.04105:17 125.06306:41 139.08295:26 139.9895:33 145.10246:93 163.11409:26 181.12627:73 181.16562:21								
C11H16O3_632	536	26992	0	0	0	0	0	0	0	0	0	4018	2401	4374	0	0	0	0	0	17507	1014	0	13678	832	0	0	0	7230	0	0	799	AC_Leaf_Pos-444	AC_Leaf_Pos	26992	4.43	197.1184	4.62	[M+H]+	C11H16O3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H16O3				197.11844:26992 198.12179:4637 199.12515:441	69.06705:32 72.93518:19 79.05627:43 85.02728:19 93.06958:21 93.62756:17 95.05269:16 95.08656:17 96.96583:51 103.05519:24 105.07068:69 105.07481:38 106.99541:23 107.08591:92 107.09112:42 108.08627:30 109.09924:17 115.96036:17 116.98049:35 123.12356:17 133.09084:27 133.10138:189 135.11224:92 135.11975:45 136.11287:16 136.12964:19 139.9845:27 141.93723:16 151.0024:18 151.11874:26 156.98828:17 161.10185:16 179.10706:155 179.11803:44 197.11903:1138	133.10138; C10H13; CC1CCCC(C)(C)C1(C)				18.01197; H2O; O	46.00568; CH2O2; O=CO		
C11H17NO3S_1010	2869	548	1409	0	0	0	0	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_Pos-670	AC_Bulb_Pos	2869	3.46	244.1019	4	[M+H]+	C11H17NO3S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H17NO3S				244.10185:2869 245.1052:420 246.10856:289	108.09035:27 111.03922:20 116.05416:30 136.07677:181 154.08463:63 154.09351:38 155.09389:30 164.10107:30 165.1024:42 226.09247:18								
C11H17NO4_888	1809	0	0	0	0	0	0	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_Pos-580	AC_Bulb_Pos	1809	3.26	228.1248	5.61	[M+H]+	C11H17NO4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H17NO4				228.12482:1809 229.12817:301 230.13153:32	100.93461:29 109.02785:21 111.04483:111 149.08252:23 169.06909:20 182.10583:52 182.11411:16 182.12764:19 183.11769:23 186.95601:31 186.96735:25 210.11751:25 228.13075:45								
C11H18N2O5S2_1717	1267	0	1770	0	0	0	0	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_Pos-1011	AC_Root_Pos	1770	3.25	323.0757	3.83	[M+H]+	C11H18N2O5S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H18N2O5S2				323.07568:1267 324.07903:236 325.08239:349	61.01155:105 84.04878:26 191.07249:22 194.03134:21 235.99356:16 306.03607:17 322.10379:16 323.07877:45								
C11H20N2O3S_1145	0	0	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	AT_LeafStem_Pos-385	AT_LeafStem_Pos	1021	3.01	261.1281	1.81	[M+H]+	C11H20N2O3S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H20N2O3S				261.12814:1021 262.13149:397 263.13485:57	198.1362:20 213.10236:18 261.12097:34								
C11H20N2O5S2_1737	1359	0	5227	0	0	0	0	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_Pos-1023	AC_Root_Pos	5227	3.72	325.093	3.95	[M+H]+	C11H20N2O5S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H20N2O5S2				325.09299:1359 326.09634:223 327.0997:176	98.96245:17 104.98129:20 106.99538:50 129.07098:34 150.04141:16 281.10187:16 284.02646:36								
C11H21NO7S_1653	1316	1109	0	0	0	0	0	0	0	0	0	0	0	383	816	0	0	0	0	0	616	0	0	1299	0	0	0	0	0	0	0	AC_Bulb_Pos-964	AC_Bulb_Pos	1316	3.12	312.1116	1.72	[M+H]+	C11H21NO7S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	11	C11H21NO7S				312.1116:1316 313.11495:227 314.11831:219									
C12H14O4_846	0	0	0	0	0	0	3129	0	0	0	1156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-631	GG_Root_Pos	3129	3.5	223.098	6.84	[M+H]+	C12H14O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	12	C12H14O4				223.09801:3129 224.10136:749 225.10472:87	65.03738:24 97.96782:19 121.02106:50 142.04486:23 143.95834:20 149.02313:22 149.03075:29 167.02826:43 182.96999:30 205.08859:39 223.09628:176								
C12H18O3_762	0	0	0	0	0	0	0	0	2401	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-556	GM_Root_Pos	2401	3.38	211.1334	6.09	[M+H]+	C12H18O3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	12	C12H18O3				211.13344:2401 212.13679:430 213.14015:295	83.05203:24 113.09347:20 128.95268:18 137.09299:18 149.13242:24 151.11331:27 152.11752:30 193.11563:20 193.13234:25 211.12164:25 211.13603:73								
C12H19N3O5_1394	0	2699	737	0	0	0	0	1316	0	1964	0	0	0	0	0	847	0	0	0	445	0	0	521	0	970	0	0	0	0	0	0	AC_Leaf_Pos-981	AC_Leaf_Pos	2699	3.43	286.141	2.18	[M+H]+	C12H19N3O5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	12	C12H19N3O5				286.14096:2699 287.14431:503 288.14767:102	70.06671:23 99.04282:29 112.07589:62 138.94646:18 140.06915:18 140.0771:29 244.96785:17 258.0173:20 280.57419:36 286.15005:18								
C12H20N4O4_1390	4602	0	0	0	0	0	0	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_Pos-843	AC_Bulb_Pos	4602	3.66	285.1566	2.68	[M+H]+	C12H20N4O4		Formula predicted	3	Formula predicted	Formula predicted	12	C12H20N4O4				285.15662:4602 286.15997:1371 287.16333:154	70.06679:18 94.06358:17 95.05067:20 113.05864:16 113.07607:16 113.09137:17 114.10451:47 122.05275:32 134.09262:27 182.11139:23 206.12262:21 211.97565:22 223.15683:35 224.12669:20 243.9845:33 267.15063:17 284.10437:20 285.15338:305								
C12H20O2S4_1736	1053	822	4581	0	0	0	0	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_Pos-1022	AC_Root_Pos	4581	3.66	325.0461	5.79	[M+H]+	C12H20O2S4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	12	C12H20O2S4				325.04605:1053 326.0494:232 327.05276:612	97.06493:25 99.02735:25 104.98495:43 106.97845:24 113.04337:22 122.06534:16 138.95403:16 183.02917:22 212.97441:32 236.03726:17 295.20398:17 311.13281:22								
C12H23NO7S_1760	0	6126	1798	0	0	0	0	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_Pos-1184	AC_Leaf_Pos	6126	3.79	326.1257	2.39	[M+H]+	C12H23NO7S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	12	C12H23NO7S				326.12567:1798 327.12902:422 328.13238:1726	86.99129:16 96.08263:17 105.0043:18 113.03946:27 132.08403:45 145.05151:55 146.0943:17 147.04114:16 147.05029:79 149.03993:16 208.06081:17 241.95195:23 284.11087:23 289.08951:16 290.11331:16 292.12238:46 308.10428:16 308.11813:91 309.12387:35 310.12265:22 326.11887:34								
C12H23NO7S2_1862	2991	4461	682	0	0	0	0	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_Pos-1312	AC_Leaf_Pos	4461	3.65	340.0896	3.09	[M-H2O+H]+	C12H23NO7S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	12	C12H23NO7S2				340.08963:4461 341.09298:746 342.09634:467	86.09481:17 110.9925:16 111.02265:17 131.03064:20 132.01138:17 146.53224:23 182.04993:18 196.04599:48 210.15923:16 231.03389:16 239.14764:17 251.11995:17 279.00598:32 294.08472:21 323.07089:23 324.07184:19 324.12366:39 339.87381:41 340.08383:127								
C13H10O_515	1703	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1455	0	0	0	0	0	0	0	1000	1062	0	AC_Bulb_Pos-370	AC_Bulb_Pos	1703	3.23	183.0816	8.32	[M+H]+	C13H10O	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	13	C13H10O				183.0816:1703 184.08495:172 185.08831:47	105.03214:65 105.0406:31 140.99051:18 145.95323:20 183.08145:16 183.1385:20								
C13H14O3_816	0	0	0	0	0	0	0	372	0	0	0	446	416	0	0	0	0	0	0	0	0	0	0	0	1649	1762	0	0	0	0	0	ST_LeafStem_Pos-558	ST_Root_Pos	1762	3.25	219.1009	4.23	[M+H]+	C13H14O3		Formula predicted	3	Formula predicted	Formula predicted	13	C13H14O3				219.10094:1649 220.10429:242 221.10765:208	123.08302:18 159.0751:18 164.07938:18 189.09218:36 201.0945:18 219.10266:39 219.19202:23								
C13H14O3_817	0	0	0	0	0	562	728	0	0	941	0	0	0	0	1181	579	0	0	0	0	0	0	0	871	0	0	0	0	0	0	0	MT_Flower_Pos-309	MT_Flower_Pos	1181	3.07	219.1015	4.96	[M+H]+	C13H14O3		Formula predicted	3	Formula predicted	Formula predicted	13	C13H14O3				219.10152:1181 220.10487:175 221.10823:17	74.06198:18 149.04951:22 174.06183:19 219.09619:17 219.11009:80								
C13H18O_565	0	1584	0	0	0	0	0	0	0	447	0	0	0	0	0	0	0	0	0	1709	0	0	0	0	0	0	0	0	0	0	0	NT_LeafStem_Pos-334	NT_LeafStem_Pos	1709	3.23	191.144	4.83	[M+H]+	C13H18O		Formula predicted	3	Formula predicted	Formula predicted	13	C13H18O				191.14401:1709 192.14736:215 193.15072:63	81.077:16 107.08738:20 133.09843:51 135.08459:56 191.14854:16								
C13H18O2_710	0	0	0	0	0	0	0	711	0	0	0	0	0	0	0	0	0	0	0	470	0	0	1142	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-357	OS_LeafStem_Pos	1142	3.06	207.1381	4.84	[M+H]+	C13H18O2		Formula predicted	3	Formula predicted	Formula predicted	13	C13H18O2				207.13811:1142 208.14146:71 209.14482:32	91.05498:18 119.05775:16 151.06902:16 177.05252:20 207.1454:36								
C13H19N3O_936	0	0	0	0	0	0	3767	0	0	0	1504	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-703	GG_Root_Pos	3767	3.58	234.1609	2.1	[M+H]+	C13H19N3O	Formula predicted, Cytisine derivatives?	Formula predicted	3	Formula predicted	Formula predicted	13	C13H19N3O				234.16092:3767 235.16427:591 236.16763:579	108.06694:17 121.02691:19 134.08894:18 136.07793:45 189.14729:20 191.15611:21 216.04488:28 217.12985:53 217.14372:66 233.10988:20 233.20375:56 234.16013:383	191.1561							
C13H20N2O3_1081	0	0	0	0	0	0	0	0	0	0	0	588	3362	0	0	0	0	0	0	0	0	0	0	0	0	1007	925	0	0	0	0	LE_LeafStem_Pos-652	LE_LeafStem_Pos	3362	3.53	253.1569	2.18	[M+H]+	C13H20N2O3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	13	C13H20N2O3				253.15689:3362 254.16024:313 255.1636:33	85.02776:18 123.04191:53 123.06676:16 124.05187:17 135.11336:25 147.02849:26 165.04901:20 165.05551:17 181.084:25 236.11903:116 236.13153:95 238.13617:17 253.16055:17								
C13H20N2O3_1082	0	0	0	0	0	0	1314	0	0	0	970	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-854	GG_Root_Pos	1314	3.12	253.1576	2.64	[M+H]+	C13H20N2O3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	13	C13H20N2O3				253.15758:1314 254.16093:104 255.16429:59	93.07023:24 129.07317:41 151.90021:18 161.10419:21 164.13097:19 164.14218:18 165.14912:18 180.10196:28 192.14861:39 209.15817:62 209.17297:21 210.17406:110 213.04106:21 235.13176:42 251.13821:40 251.18016:24 252.15007:41 252.16803:21 253.11754:40 253.16249:17 253.17874:19								
C13H20O2_566	0	808	0	0	0	0	0	643	0	0	0	0	0	0	0	364	0	0	0	4077	0	0	930	0	3907	0	0	2225	0	0	0	NT_LeafStem_Pos-336	NT_LeafStem_Pos	4077	3.61	191.1447	4.45	[M-H2O+H]+	C13H20O2	Formula predicted.	Formula predicted	3	Formula predicted	Formula predicted	13	C13H20O2				191.14471:4077 192.14806:757 193.15142:37	65.0393:18 91.06061:19 93.07148:26 105.06224:17 122.07547:16 133.09935:82 134.11076:20 137.10185:18 191.13203:16 191.14497:34	133.0993; C10H13	93.0715; C7H9			58.0456; C3H6O			
C13H21N3O_949	0	0	0	0	0	0	32505	0	0	0	15984	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-727	GG_Root_Pos	32505	4.51	236.1758	2.95	[M+H]+	C13H21N3O	Formula predicted: New metabolite was suggested by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	13	C13H21N3O				236.17575:32505 237.1791:7269 238.18246:1047	91.05128:24 96.07814:22 105.0662:25 107.0696:20 108.04734:35 110.0608:150 111.06642:22 120.07041:18 122.09783:73 131.08263:27 133.09161:37 134.0976:44 136.07561:343 136.10637:22 136.12074:23 137.07498:26 137.08063:33 139.64346:17 144.87402:27 148.0759:21 148.08266:27 148.0905:19 148.11217:43 149.11035:31 151.13588:21 159.11633:34 164.10733:113 165.09802:36 165.11232:50 166.10324:17 170.15195:17 174.12558:49 174.13591:15 176.10561:357 176.13181:26 176.1409:89 177.10684:64 177.14644:17 180.06734:20 189.14284:24 190.1237:43 191.11674:20 202.12096:52 205.1736:27 205.4668:17 218.16806:18 219.11131:78 219.1501:2882 220.15344:388 221.14287:48 235.16714:27 236.17598:931	136.07561; C8H10NO;				17.02588; NH3; N	43.04449; C2H5N; NCC		
C13H21N3O_950	0	0	0	0	0	0	24749	0	0	0	14407	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-728	GG_Root_Pos	24749	4.39	236.1761	3.07	[M+H]+	C13H21N3O	Formula predicted: New metabolite was suggested by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	13	C13H21N3O				236.17609:24749 237.17944:6321 238.1828:421	70.03185:17 84.04807:28 84.0804:57 93.0621:41 94.05821:19 107.04558:27 107.05472:17 108.08141:67 110.06062:122 110.0994:17 118.06316:21 120.07887:21 123.10228:35 127.53233:30 134.73547:18 136.06358:21 136.07704:362 137.08234:47 146.09344:20 148.11031:22 148.11967:18 149.12061:17 153.10635:54 158.10039:36 162.09026:29 163.08351:18 164.11137:138 174.12944:20 174.13699:18 176.10144:112 176.11009:205 176.14331:38 177.10837:21 180.07404:20 189.10965:33 191.12488:20 192.05685:24 192.14758:21 206.27699:17 217.14661:21 219.09834:21 219.1497:2836 220.15042:432 220.16693:65 220.23262:18 221.14864:17 221.16656:25 228.58374:23 229.65497:17 236.15372:40 236.17178:599 236.18248:263	136.07561; C8H10NO;				17.02588; NH3; N	43.04449; C2H5N; NCC		
C13H21N3O6S2_2105	1901	1052	6725	0	0	0	0	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_Pos-1189	AC_Root_Pos	6725	3.83	380.0932	3.66	[M+H]+	C13H21N3O6S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	13	C13H21N3O6S2				380.09317:1901 381.09652:398 382.09988:173	130.04434:21 136.06015:36 148.01965:18 177.02974:67 177.03821:17 181.0609:28 234.02646:19 251.03568:22 251.05191:76 252.0603:18 280.99872:18 305.06079:25 306.08377:20 380.08594:49								
C13H23NO4_1131	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1059	0	0	0	0	1359	0	0	0	0	0	NT_Root_Pos-969	ST_Root_Pos	1359	3.13	258.1706	3.62	[M+H]+	C13H23NO4	Second hit was used by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	13	C13H23NO4				258.17059:2896 259.17394:325 260.1773:111	83.07259:22 84.08457:41 115.97072:20 139.86037:20 144.09938:51 204.10716:18 238.17862:16 240.202:78 258.17456:16 258.19949:50 258.20877:83	144.1035; C7H14NO2	84.0854; C5H10N						
C13H23NO5_1255	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2018	0	0	0	0	1459	0	0	0	0	0	NT_Root_Pos-1066	NT_Root_Pos	2018	3.3	274.1673	2.64	[M+H]+	C13H23NO5	Third hit was used by considering unique masses and taxonomy	Formula predicted	3	Formula predicted	Formula predicted	13	C13H23NO5				274.16727:2018 275.17062:365 276.17398:522	84.07985:19 118.05419:18 132.09879:39 134.06161:40 141.94386:18 144.09799:22 157.09097:28 274.13397:21 274.16885:139 274.19464:20	144.1035; C7H14NO2	84.0854; C5H10N						
C13H23NO5_1256	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1132	0	0	4620	0	0	0	0	0	0	0	OS_Root_Pos-907	OS_Root_Pos	4620	3.66	274.1658	3.85	[M+H]+	C13H23NO5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	13	C13H23NO5				274.16577:4620 275.16912:884 276.17248:144	58.06213:16 86.09626:17 104.06791:33 114.05505:86 115.05847:18 116.03683:41 123.91904:19 132.08124:20 142.04863:16 153.98921:17 160.05702:39 160.06624:37 161.062:19 172.07512:61 184.09024:16 192.13693:21 228.16168:16 229.15889:21 259.13916:40 274.16333:213	172.0751; C11H10NO	114.055; C5H9NO2						
C13H23NO7_1595	0	0	0	0	0	0	1063	0	17185	0	2526	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-1406	GM_Root_Pos	17185	4.24	306.1546	1.69	[M+H]+	C13H23NO7	Formula predicted: New metabolite was suggested.	Formula predicted	3	Formula predicted	Formula predicted	13	C13H23NO7				306.15463:17185 307.15798:3111 308.16134:490	84.07755:108 84.0821:214 85.02711:19 85.07043:25 85.07998:17 85.08574:20 113.94484:20 127.03512:24 127.04435:17 144.10014:19 147.10887:24 170.93942:19 246.12976:22 248.10669:20 306.1286:17 306.15399:1058	84.07755; C5H10N				162.05969; C6H10O5; OCC1OCC(O)C(O)C1(O)	60.01804; C2H4O2		
C14H10O3_722	0	0	0	0	0	0	0	0	2739	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-530	GM_Root_Pos	2739	3.44	209.0594	7.68	[M+H-H2O]+	C14H10O3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	14	C14H10O3				209.05943:2739 210.06278:464 211.06614:19	82.07391:17 125.99919:20 130.01845:32 133.08279:35 144.08057:21 152.05782:82 153.05804:52 153.07895:37 154.07796:19 208.10915:29 209.05865:213 209.06969:46								
C14H19N3O2_1157	0	0	0	0	0	0	37327	0	0	0	20705	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-920	GG_Root_Pos	37327	4.57	262.1555	3.15	[M+H]+	C14H19N3O2	Formula predicted, Second hit was used by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	14	C14H19N3O2				262.15552:37327 263.15887:11776 264.16223:1379	80.05199:22 91.06067:20 93.07938:20 94.06705:41 94.08286:25 98.09586:57 110.09359:122 110.10136:70 118.07198:27 119.0447:23 119.08518:17 120.0517:20 120.07949:21 122.06:56 122.09623:36 122.10535:17 123.10353:24 124.11648:18 125.03352:50 131.0753:64 132.07849:23 133.08694:21 136.11429:69 137.05037:20 146.06013:26 146.09708:135 146.54581:21 147.09668:40 148.0401:18 148.1089:76 149.10414:29 150.12427:20 151.13097:23 157.08862:26 161.07089:22 162.08835:18 163.08813:46 165.05304:23 165.0679:76 166.05942:25 166.14027:17 168.08194:20 170.83899:25 171.06638:23 172.1076:39 173.10646:19 174.09523:40 174.12473:48 174.13643:20 175.08142:24 175.09569:54 176.05952:18 176.10226:39 177.09702:23 177.99986:18 179.07448:22 179.08832:51 180.10275:17 183.05121:18 185.07697:20 187.04994:36 188.06073:25 188.78427:17 190.14455:17 190.71222:17 191.08159:38 191.11603:383 191.15268:35 192.1077:20 192.12805:42 193.10185:47 200.07909:19 200.09384:17 201.06149:20 202.08414:19 202.09901:19 202.12218:22 202.1331:42 203.07802:73 207.11838:36 209.21416:23 215.12988:20 216.08369:17 217.09579:370 217.13258:82 217.29486:19 218.09343:59 218.13928:21 219.08424:19 219.11455:1405 219.98531:18 220.10538:37 220.11548:158 220.1246:50 221.10895:17 221.12111:19 227.11919:22 233.12019:21 234.15292:76 234.16568:77 235.15691:18 243.2459:18 244.13954:20 245.04668:17 245.10562:20 245.13054:445 246.13277:25 257.61972:17 260.13885:20 262.09692:18 262.11337:44 262.15631:3116	191.11603; C11H15N2O; O=C1C=CC=C2N1CC3CNCC2C3	217.09579; C12H13N2O2; O=CN2CC3C1=CC=CC(=O)N1CC(C2)C3	245.13054; C14H17N2O2; O=C1C=CC=C2N1CC3CN(C(=O)CC)CC2C3		17.02577; NH3; N			
C14H20N2O4_1349	411	1183	0	0	0	0	572	682	2175	0	0	0	0	0	0	480	0	0	0	0	1082	0	562	1016	804	0	0	1318	23109	0	0	ZM_Root_Pos-725	ZM_Root_Pos	23109	4.36	281.1507	2.39	[M+H]+	C14H20N2O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	14	C14H20N2O4				281.15073:23109 282.15408:4585 283.15744:603	60.07993:21 106.0743:20 118.08703:17 119.04961:16 133.06346:77 134.05984:277 134.06607:70 135.0621:37 146.05688:16 146.06432:17 148.07187:16 155.07303:22 158.06599:17 159.06786:18 159.07709:27 161.05693:19 172.86649:17 176.08058:24 181.97258:23 206.57101:20 206.61349:23 235.12894:22 235.14531:239 235.1581:37 236.1239:52 236.14348:16 247.52887:16 280.94046:18 281.09067:28 281.12253:31 281.15121:1955 281.21387:20	134.05984; C8H8NO; OC=1C=CC(=CC=1)CCN	235.14531; C13H19N2O2; O=C(NCCC1=CC=C(O)C=C1)C(N)C(C)C			46.0059; CH2O2; O=CO	147.09137; C9H9NO; O=CC(N)CC=1C=CC=CC=1		
C14H21NO8_1807	0	685	1143	0	0	1003	0	2229	0	975	0	0	1523	376	0	515	0	0	0	0	0	0	630	0	5920	2858	998	0	0	0	0	ST_LeafStem_Pos-1203	ST_LeafStem_Pos	5920	3.77	332.1335	1.77	[M+H]+	C14H21NO8		Formula predicted	3	Formula predicted	Formula predicted	14	C14H21NO8				332.13351:5920 333.13686:2104 334.14022:237	100.06812:25 108.08073:20 124.08238:18 134.05792:17 136.07758:36 137.06047:18 152.06778:17 199.97121:17 256.31284:18 282.31509:24 313.5882:17 314.12494:38 332.11484:31 332.134:302								
C14H25NO5_1413	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3235	0	0	0	0	6108	0	0	0	0	0	NT_Root_Pos-1180	ST_Root_Pos	6108	3.79	288.1814	3.23	[M+H]+	C14H25NO5	Top hit was used by considering unique masses and taxonomy	Formula predicted	3	Formula predicted	Formula predicted	14	C14H25NO5				288.18137:3235 289.18472:856 290.18808:151	84.08542:46 86.09309:37 130.06482:25 130.07907:16 130.08977:39 144.0977:75 144.10352:100 144.11888:24 148.06247:29 181.99396:21 185.92754:16 269.10254:18 287.19254:22 288.17517:86 288.1871:394	144.1035; C7H14NO2	130.0898; C6H12NO2	84.0854; C5H10N					
C14H26N2O3S_1579	0	0	0	0	1677	0	0	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_Pos-622	AT_Root_Pos	1677	3.22	303.1737	4.49	[M+H]+	C14H26N2O3S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	14	C14H26N2O3S				303.17368:1677 304.17703:339 305.18039:165	113.06445:18 126.0779:20 222.17255:17 303.17029:206 303.19403:19								
C14H26N2O5S3_2184	0	0	11412	0	0	0	0	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_Pos-1463	AC_Root_Pos	11412	4.06	399.1083	5.57	[M+H]+	C14H26N2O5S3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	14	C14H26N2O5S3				399.10828:11412 400.11163:3711 401.11499:2947	58.68759:16 69.45197:26 73.01563:183 84.03548:16 84.04653:41 99.02475:21 104.98125:39 111.48424:37 122.02388:28 124.0696:21 126.08363:23 128.07439:16 138.05142:18 145.02757:38 145.03555:38 146.04466:22 149.04631:253 150.05103:16 151.04005:16 151.04758:17 154.00478:27 162.06061:109 163.06284:17 164.05244:25 170.0741:23 170.08681:67 188.03896:59 189.05342:24 194.03065:20 222.06007:26 249.05757:23 251.06851:117 253.06894:22 253.07831:17 254.83629:19 266.02762:16 270.06137:16 270.07513:28 271.05969:37 273.09616:17 291.07776:44 291.10236:344 292.10641:41 293.10098:21 323.08081:17 325.09677:18 330.86237:25 338.98529:16 363.39487:22 399.06909:34 399.10721:523	291.1024; C12H23N2O2S2	251.0683; C8H15N2O3S2	149.0463; C5H11NS2	73.0156; C3H5O2				
C15H10O3_977	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8408	0	0	0	0	0	0	0	0	0	OP_Root_Pos-475	OP_Root_Pos	8408	3.92	239.071	7.64	[M+H]+	C15H10O3	Top hit was used by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	15	C15H10O3				239.07103:8408 240.07438:1280 241.07774:130	82.87259:16 84.16675:16 91.06052:24 115.0582:19 127.0544:16 152.06577:21 155.0072:20 165.06781:19 169.05994:29 193.07492:16 194.06573:16 195.07883:22 211.07654:41 211.08806:36 212.06885:20 212.08502:20	211.08806; C14H11O2				27.99446; CO; O=C			
C15H10O8_1698	0	0	0	0	0	0	0	0	0	0	0	0	0	0	936	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Myricetin	MT_Flower_Pos	936	2.97	319.04484	4.67	[M+H]+	C15H10O8	Formula predicted, no MS/MS	Formula predicted	3	Formula predicted	Formula predicted	15	C15H10O8					79.01733:29 97.02055:29 97.02787:25 109.02958:37 111.03865:22 115.05243:17 121.02541:24 121.03333:32 121.06612:17 123.05032:21 125.01997:17 125.02579:24 133.9314:22 135.04437:41 137.02534:90 139.04153:27 149.06067:20 150.72928:22 153.01488:529 153.02905:39 153.05681:31 154.01549:29 154.02315:17 154.07623:17 155.01857:25 158.03366:33 159.03546:19 159.47974:17 165.0127:48 165.01891:81 166.02158:78 171.05565:33 179.0316:195 182.01282:27 187.04797:28 189.06001:49 189.86897:30 190.01881:31 190.05746:24 196.86505:28 199.03572:24 199.04294:29 199.14705:34 200.04008:24 203.03209:114 204.03748:25 205.0397:23 207.04703:18 209.03993:53 212.03865:20 213.82654:18 217.03679:22 217.04842:111 217.05841:153 218.06255:62 219.02307:24 220.02753:25 227.0327:18 228.04677:18 229.45493:26 231.02904:18 233.04149:48 235.02206:25 235.05783:21 244.03661:35 244.04391:23 245.02975:63 245.04259:293 245.05879:47 246.03004:51 250.14403:47 252.99667:17 254.29016:20 255.03291:29 257.03836:28 259.02423:22 261.03683:19 262.83841:22 263.04434:20 263.05753:22 263.11987:32 272.03366:22 273.01285:28 273.03613:182 273.05045:73 274.04254:44 275.03418:25 275.0502:30 275.45731:43 278.64868:18 283.03165:48 290.03168:60 290.04727:108 290.43066:20 291.0495:43 291.06299:29 301.0274:19 301.04004:97 302.03485:21 313.96042:19 316.90018:17 316.99341:24 317.03522:54 318.03915:38 318.06287:23 319.0061:67 319.04651:5631								
C15H12O5_1243	0	0	0	0	0	0	1884	0	569	0	587	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1028	GG_Root_Pos	1884	3.28	273.0773	4.74	[M+H]+	C15H12O5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H12O5				273.07727:1884 274.08062:849 275.08398:220	137.01747:17 137.02463:24 137.03424:28 164.04106:37 219.08691:19 255.04037:18 255.06679:41 273.0592:26 273.07391:117								
C15H14O7_1597	0	0	0	0	0	9114	0	0	0	8075	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-1292	GG_LeafStem_Pos	9114	3.96	307.0815	2.49	[M+H]+	C15H14O7	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H14O7				307.08145:9114 308.0848:1573 309.08816:257	67.05397:20 85.03013:17 111.03555:21 124.05579:20 137.02744:20 139.03697:860 139.04535:200 140.0359:43 140.04605:72 151.04106:72 162.36676:17 163.03148:49 163.04413:78 177.05107:62 181.04778:32 182.05084:18 195.06885:56 196.06789:20 223.05565:18 223.06725:21 247.05507:39 278.97791:18 289.06378:17 290.08118:22 291.06738:33 307.0762:66 307.09708:22								
C15H18N2O_1007	0	0	1028	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Huperzine A	AC_Root_Pos	1028	3.01	243.14919	2.92	[M+H]+	C15H18N2O	Formula predicted, MS/MS not obtained	Formula predicted	3	Formula predicted	Formula predicted	15	C15H18N2O					84.08308:27 106.06434:19 108.03735:21 108.04703:28 108.08061:18 110.06152:27 119.05348:18 119.07191:17 119.07738:20 128.06548:24 130.0681:17 134.04944:22 134.06551:42 134.09454:39 135.09578:22 142.0811:27 147.07065:17 151.0576:37 152.05772:17 154.06268:18 154.07318:40 155.08304:21 156.08598:17 165.07047:42 165.40117:27 166.06491:20 166.07384:58 167.07903:17 167.08975:17 168.08261:42 169.07401:23 170.10477:23 173.09731:23 175.08975:22 176.11562:20 177.0596:31 178.0657:119 179.07758:18 179.08946:38 180.06482:18 180.08206:23 180.08961:23 181.0876:18 181.10364:34 182.09204:22 182.1059:17 183.06061:18 183.07047:40 183.10291:108 183.11256:17 184.07643:187 185.07054:18 185.11948:33 185.67416:17 186.08858:24 187.08118:41 187.09064:41 188.02121:19 190.06903:83 191.05962:40 192.07518:22 192.0856:50 193.08287:34 193.10251:17 194.09476:20 195.08411:33 195.96527:28 196.07703:201 197.06108:19 197.07811:90 197.08871:182 198.08131:52 198.09152:67 198.13165:70 199.06235:30 199.08543:17 199.09898:34 205.08076:33 208.1216:21 209.08578:18 209.10133:20 209.11397:80 210.07298:24 210.09085:254 210.11514:18 211.07236:19 211.09735:133 211.10449:78 212.09758:54 224.10181:38 226.12279:1000 227.10873:38 227.1209:118 227.13361:60 228.10408:17 228.12167:18 228.89909:17 239.01732:19 239.62198:17 243.07809:21 243.12105:42 243.14381:1259 243.15215:3066								
C15H19NO5_1495	0	0	0	0	0	0	24782	0	0	0	3918	0	0	0	0	0	0	0	0	0	0	0	0	547	0	0	0	0	0	0	0	GG_Root_Pos-1270	GG_Root_Pos	24782	4.39	294.1335	2.69	[M+H]+	C15H19NO5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H19NO5				294.13348:24782 295.13683:8188 296.14019:2025	84.0809:507 85.08382:34 98.09814:88 99.09663:18 100.5938:21 107.04695:220 107.05444:58 109.04958:38 109.05401:19 109.06493:20 109.7051:21 115.08225:20 136.04922:25 136.05708:48 136.07062:31 136.07925:30 138.09494:25 149.05197:20 152.90436:18 157.07486:31 159.0822:27 165.06819:17 167.08153:24 170.08067:107 185.09357:17 186.09117:44 189.08211:17 204.13696:26 207.48428:22 232.13171:161 232.1438:36 233.14186:18 250.14621:274 250.97926:24 251.14442:17 251.15755:17 292.21323:21 294.13089:1501	84.0809; C5H10N;	107.04695; C7H7O; O=CC=1C=CC=CC=1	170.08067; C8H12NO3		43.98468; CO2; O=CO			
C15H19NO6_1635	0	0	0	0	0	0	1135	0	2451	0	0	0	0	31755	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_Ripe_Pos-927	LE_Ripe_Pos	31755	4.5	310.129	2.33	[M+H]+	C15H19NO6	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H19NO6				310.12897:31755 311.13232:6791 312.13568:835	68.04143:27 69.0373:23 77.04082:17 85.03127:25 87.02928:36 91.05402:17 91.05695:32 97.02648:16 103.05399:37 112.0365:20 120.07098:17 120.08141:216 127.03747:27 127.05034:20 130.04675:39 130.06404:45 130.06999:41 132.07565:73 132.08246:63 132.08801:50 133.06039:20 133.08618:22 134.0963:16 135.09819:16 143.05774:34 144.06668:16 144.07466:18 145.04417:18 145.05954:48 155.08278:30 156.08279:22 160.99651:18 162.09366:17 163.07887:25 166.0829:76 166.09142:51 167.09517:22 174.08205:34 178.09172:43 182.101:20 183.08263:17 185.08168:18 186.10025:18 198.08966:49 200.11256:30 202.08315:28 216.1075:18 244.09509:21 244.10431:16 246.09882:20 264.12469:300 264.13889:42 274.09326:17 274.1044:18 282.13354:81 292.12076:257 292.14413:30 294.12976:23 294.14008:30 309.94272:52 310.13074:1017 310.18262:19	264.12469; C14H18NO4; O=C(O)C(C)CCOC1=CC=C(C=C1)C(=O)NCC	120.08141; C8H8O; O(C1=CC=CC=C1)CC			18.01; H2O; O	46.006; CH2O2; O=CO		
C15H21N5O8_968	0	0	0	2386	2722	0	0	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_Pos-471	AT_Root_Pos	2722	3.43	238.094	2.6	[M-C6H10O5+H]+	C15H21N5O8	Top hit was used by considering unique masses, the parent ion was very small so I used this in source fragment for the identification	Formula predicted	3	Formula predicted	Formula predicted	9	C15H21N5O8				238.09402:2722 239.09737:553 240.10073:305	96.08371:29 97.079:20 105.07016:20 110.02094:22 110.09542:35 122.10238:43 150.05243:18 154.07495:18 156.07689:20 156.08472:17 157.08075:21 170.10275:85 238.09863:19	170.1027; C7H12N3O2				162.05225; C6H10O5; OCC1OCC(O)C(O)C1(O)	68.001; C2N2O		
C15H22N2O7_1889	0	0	0	0	0	12997	0	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_Pos-1655	GG_LeafStem_Pos	12997	4.11	343.1534	8.32	[M+H]+	C15H22N2O7	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H22N2O7				343.15344:12997 344.15679:5189 345.16015:990	84.59389:20 107.04884:329 108.05271:47 121.02831:44 121.03461:20 137.01953:18 137.05615:18 138.66275:18 139.03847:183 139.05038:62 153.06215:17 163.02168:22 163.03143:29 163.03931:92 163.04582:78 164.04762:19 178.66982:17 181.02974:33 181.04893:350 182.04721:17 182.05495:38 193.04495:17 209.11739:17 213.99266:19 257.86078:18 259.1037:17 269.07721:45 275.03207:18 282.11646:17 285.10748:19 287.07956:204 287.09341:1108 288.09341:215 289.09259:25 311.76602:22 317.00836:21 342.14005:20 343.15359:474 343.17294:42								
C15H22N2O7S_2088	3439	0	0	0	0	0	0	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_Pos-1180	AC_Bulb_Pos	3439	3.54	375.116	4.18	[M+H]+	C15H22N2O7S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H22N2O7S				375.116:3439 376.11935:960 377.12271:343	111.03953:84 112.0412:25 112.07288:16 137.0715:35 168.05035:19 169.04985:18 172.04773:22 174.09084:24 175.0209:16 196.0347:17 196.045:26 226.07152:16 230.06029:53 253.07249:16 272.10172:32 283.11169:29 339.09909:16 375.11725:85								
C15H23N3O_1160	0	0	0	0	0	0	15755	0	0	0	11933	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-923	GG_Root_Pos	15755	4.2	262.1912	2.74	[M+H]+	C15H23N3O	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H23N3O				262.19116:15755 263.19451:4375 264.19787:651	70.06596:24 76.1432:18 84.08534:20 108.0521:17 120.07831:18 129.66011:35 134.07838:27 134.09711:35 136.07072:17 136.10925:35 149.10793:138 151.09616:20 151.12495:59 161.10587:55 163.12093:38 175.07263:18 175.12431:148 177.13464:78 189.12711:51 189.14034:237 189.18004:18 190.13644:57 190.14604:193 190.15874:25 191.15047:68 203.15178:20 204.15814:20 217.15288:22 219.14145:22 244.17667:31 253.67816:18 262.16245:21 262.19037:2845								
C15H25NO7_1809	0	0	0	0	0	0	0	0	5844	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-1613	GM_Root_Pos	5844	3.77	332.1706	1.98	[M+H]+	C15H25NO7	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H25NO7				332.17059:5844 333.17394:1218 334.1773:207	93.07047:25 107.04954:22 107.09142:18 131.0495:26 135.07404:17 147.07312:21 152.10324:20 170.13348:18 185.98309:18 200.1252:17 212.13017:18 221.08432:23 247.99588:19 261.13583:17 296.16064:43 313.03088:20 332.11627:64 332.16904:394								
C15H27NO5_1562	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	594	15208	0	0	0	0	0	ST_Root_Pos-967	ST_Root_Pos	15208	4.18	302.1969	3.74	[M+H]+	C15H27NO5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H27NO5				302.19693:15208 303.20028:4242 304.20364:832	84.07503:144 84.0813:348 85.07981:21 85.10427:18 98.09842:21 113.0947:18 114.08798:18 144.08524:20 144.09607:52 144.10526:274 145.10666:116 191.06604:25 213.11467:21 234.00609:23 245.05716:42 300.30536:23 302.13153:27 302.19485:1444	84.07503; C5H10N	144.10526; C7H14NO2			158.09878; C8H14O3			
C15H31NO6S_1964	0	0	0	630	601	0	0	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_Pos-690	AT_LeafStem_Pos	630	2.8	354.1947	2.42	[M+H]+	C15H31NO6S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	15	C15H31NO6S				354.19467:1441 355.19802:451 356.20138:107	107.05206:20 111.03513:20 202.12961:23 219.15884:18 261.78009:21 270.15552:18 286.14102:17 300.15555:18 354.19025:94	202.1296; C10H20NOS							
C16H12O6_1556	0	0	0	0	0	2569	0	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_Pos	2569	3.41	301.07066	7.54	[M+H]+	C16H12O6	Formula predicted, RT is correct to Kaempferol-4'-methyl ether. But MS/MS spectrum is different from the actual one.	Formula predicted	3	Formula predicted	Formula predicted	16	C16H12O6					67.02282:82 69.02333:26 77.03417:25 84.08466:17 96.00442:30 96.01566:34 105.03067:29 106.01654:47 106.04194:151 107.04866:89 108.02048:28 109.01818:23 109.02769:58 109.03289:24 110.02254:23 116.06493:23 118.03545:28 120.03754:27 121.06277:33 121.06935:27 124.01598:75 125.02605:24 127.05478:29 128.05911:17 129.06566:23 132.02184:22 133.02441:32 133.04811:19 133.06004:27 133.06697:24 135.04236:371 135.05394:25 136.01959:21 136.04546:54 137.01749:96 137.02702:169 138.97708:27 139.02119:18 139.03709:522 139.04265:222 140.03741:45 140.04272:18 141.0699:32 143.05006:20 145.06393:19 145.06985:35 146.03703:22 146.07848:20 149.06088:18 149.89835:20 150.03105:20 152.0061:154 152.01498:70 152.98608:21 153.0005:55 153.01801:875 153.06273:27 154.01875:20 155.04758:41 156.02415:27 156.04961:49 157.06137:22 160.01393:50 160.05481:47 160.1416:18 161.0499:42 161.06075:175 161.61624:58 163.0746:27 163.11758:18 164.99504:20 165.01799:605 166.00688:20 166.01617:24 166.02934:47 167.02711:24 167.04608:24 168.51306:20 169.04349:39 171.05257:37 171.08191:178 173.06859:24 174.90176:18 176.04068:71 176.05162:24 176.41516:29 177.04761:69 179.03363:21 179.53395:49 183.03926:28 183.9922:28 184.04883:93 185.03699:33 185.0555:91 187.0072:31 187.03468:64 187.07454:25 188.0437:23 189.01727:21 190.37755:17 193.05147:18 196.04918:20 199.08322:17 200.03351:18 201.02483:28 201.04272:87 201.05472:225 201.06596:64 201.07806:29 201.59622:20 202.05408:191 202.06798:87 202.38965:20 202.97972:17 202.99403:42 203.03226:22 203.05238:26 203.05949:29 203.31313:32 204.05684:37 211.01375:22 211.04057:84 212.03687:40 212.04578:51 212.90472:22 213.05573:303 214.04272:24 214.05179:28 214.05896:22 217.03822:18 217.09174:59 225.06128:20 227.02385:28 227.03741:25 227.06938:72 228.02228:20 228.03732:137 229.0229:21 229.04721:1372 230.01604:30 230.02917:100 230.052:886 230.05975:780 231.05664:198 231.07126:31 232.03012:54 232.05602:18 232.06517:22 232.81497:30 233.58109:21 235.81702:19 239.2037:17 240.04222:57 241.04433:39 241.05365:112 242.0295:18 242.05493:54 242.69106:20 243.06036:18 245.06874:21 245.08377:193 245.1006:17 245.39636:18 245.8264:25 246.83031:17 253.37361:18 255.06529:52 257.04794:309 257.85181:21 258.0498:829 258.07892:23 259.05835:184 259.72372:45 261.21109:17 268.92944:19 269.02271:18 269.04031:160 270.05148:50 271.03119:50 271.04163:33 271.06363:155 272.06192:317 272.07397:105 272.08646:39 273.05627:61 273.07227:23 274.07462:19 285.03391:46 285.05804:30 286.01898:22 286.0415:442 286.0535:406 287.05307:175 291.0191:29 291.578:17 299.06052:35 300.05756:23 300.06607:69 300.08063:33 300.72327:21 300.78983:17 300.97681:18 300.98654:26 301.0058:20 301.03101:159 301.06998:21430 301.11987:232 301.26871:32								
C16H21NO4_1465	0	0	0	0	0	0	28110	0	0	0	30002	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1166	GU_Root_Pos	30002	4.48	292.1553	4.01	[M+H]+	C16H21NO4	Formula predicted, Third hit was used by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	16	C16H21NO4				292.1553:30002 293.15865:7076 294.16201:1034	84.07307:44 84.08151:402 85.08098:88 86.08968:22 103.05405:77 107.0443:57 107.05099:75 126.08949:20 131.045:17 144.10219:239 145.10327:37 229.00638:38 292.1557:2203	84.08151; C5H10N	144.10219; C7H14NO2			148.05351; C9H8O2	60.02068; C2H4O2		
C17H11NO4_1492	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8997	0	0	0	0	0	0	0	0	0	OP_Root_Pos-759	OP_Root_Pos	8997	3.95	294.0769	4.96	[M+H]+	C17H11NO4	6th hit was used by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	17	C17H11NO4				294.0769:8997 295.08025:2914 296.08361:198	105.03201:31 115.05132:22 141.06166:20 141.07014:46 151.06044:20 152.06184:24 169.06915:19 197.06642:18 207.04984:18 225.05901:44 225.07079:16 226.05884:20 235.0453:17 236.04388:20 252.07024:17 253.0515:735 253.97752:16 254.05376:22 275.01199:17 294.07642:519	253.0515; C15H9O4; OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O				41.02492; C2H3N; N=CC			
C17H11NO4_1490	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6533	0	0	0	0	0	0	0	0	0	OP_Root_Pos-757	OP_Root_Pos	6533	3.82	294.0758	6.59	[M+H]+	C17H11NO4	7th hit was used by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	17	C17H11NO4				294.07584:6533 295.07919:1539 296.08255:172	126.02363:21 141.09505:16 151.04785:19 151.05348:21 151.06036:17 169.07211:23 170.06558:19 179.05157:22 197.05829:36 206.00497:16 206.93127:19 207.0488:19 208.13693:17 235.04192:17 235.95744:24 252.07013:16 253.03862:59 253.0528:557 254.04248:33 254.06848:25 294.06216:39	253.0528; C15H9O4; O=C3C=1C=CC=C(O)C=1C=2C=4OCOC=4(C=CC=2C3)				41.00936; C2HO; O=CC			
C17H14O6_1670	0	0	0	0	0	0	11376	0	0	0	8874	0	0	0	0	0	846	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1384	GG_Root_Pos	11376	4.06	315.0869	5.52	[M+H]+	C17H14O6	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H14O6				315.08685:8874 316.0902:2384 317.09356:449	67.05142:31 85.56768:23 86.35555:17 96.08674:17 139.05914:20 143.04495:25 164.03593:17 166.02954:25 167.04126:36 175.03378:18 190.9873:21 191.99901:22 197.54181:20 212.03944:49 213.03415:22 213.06192:37 216.07373:20 217.07733:30 228.0849:21 229.05502:44 239.03734:18 240.04836:17 242.05402:18 244.07138:40 244.08229:20 245.08661:31 255.0629:31 256.07468:18 272.07892:21 273.0394:22 273.06985:19 283.05704:23 283.06967:18 285.06384:19 295.22144:18 299.05536:125 300.05655:46 300.07156:147 301.07184:22 315.08694:909								
C17H20O9_2058	0	0	0	455	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	657	0	0	2318	578	0	0	ZM_Leaf_Pos-924	ZM_Leaf_Pos	2318	3.37	369.1205	3.16	[M+H]+	C17H20O9		Formula predicted	3	Formula predicted	Formula predicted	17	C17H20O9				369.12045:2318 370.1238:517 371.12716:155	69.03201:19 129.0397:17 175.04799:16 177.51729:58 182.08412:18 192.0947:28 204.95847:16 207.04971:16 207.06618:151 208.06165:21 219.07481:22 351.1221:20 368.11734:18 368.31049:16 369.08078:17 369.10898:50					162.05_C6H10O5 (Hex)			
C17H22N2O8_2114	0	0	1167	0	0	1537	0	0	0	619	376	421	8052	0	0	0	0	0	0	0	0	0	0	0	8340	584	0	0	0	0	0	ST_LeafStem_Pos-1486	ST_LeafStem_Pos	8340	3.92	383.1457	2.07	[M+H]+	C17H22N2O8	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H22N2O8				383.14572:8340 384.14907:2116 385.15243:193	97.38842:17 140.03198:20 146.06102:47 151.08626:20 157.077:17 158.05634:66 158.07861:29 172.0762:18 172.08377:28 175.08301:61 181.08345:35 183.08478:18 183.09978:22 199.08931:20 200.07533:17 200.0927:35 203.08354:106 205.08548:18 210.08499:20 214.08067:32 217.09477:17 221.07428:17 221.10503:37 222.09641:20 228.09076:23 243.02737:24 245.08374:44 245.09703:22 246.07811:20 263.09048:90 263.10797:55 273.09329:23 299.12601:20 300.10675:23 300.492:25 348.12469:23 365.1225:35 365.14722:35 365.15637:18 367.03381:46 383.14557:470	203.08354; C12H13NO2	263.0905; C14H15O5						
C17H24N2O5_1845	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7231	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Root_Pos-1024	MT_Root_Pos	7231	3.86	337.1775	4.96	[M+H]+	C17H24N2O5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H24N2O5				337.17746:7231 338.18081:1931 339.18417:350	61.93394:18 106.06334:79 106.06838:67 107.07531:24 114.05284:22 135.11378:18 144.07281:18 171.09323:131 172.07559:43 173.06866:20 190.08878:24 190.10443:19 217.06764:18 217.09396:37 217.1053:40 217.9949:26 218.08244:43 235.1051:24 235.11411:46 235.12462:33 236.10307:23 335.24414:25 337.17618:190 337.19409:53 337.29926:21	106.06334; C7H8N	171.09323; C11H11N2						
C17H28N2O10S_2463	4097	0	2396	0	0	0	0	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_Pos-1341	AC_Bulb_Pos	4097	3.61	453.1546	2.99	[M+H]+	C17H28N2O10S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H28N2O10S				453.15463:4097 454.15798:1110 455.16134:624	70.06596:18 73.01118:20 96.04489:29 110.06312:16 127.02128:22 145.02821:19 162.05705:18 179.08167:76 208.0526:17 208.06729:22 209.04482:23 209.08476:18 221.07343:40 226.06567:16 238.05005:21 256.07242:27 256.08817:29 256.10516:30 270.92191:24 274.07169:16 274.10464:36 291.10056:18 292.07941:20 295.13782:20 321.18942:30 339.11072:17 369.10342:24 369.11502:56 382.10968:30 417.1218:20 417.14279:28 419.12601:33 451.14435:20 453.11771:31 453.1532:174								
C17H28O16_2623	1235	1059	0	0	0	0	0	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_Pos-1427	AC_Bulb_Pos	1235	3.09	489.144	5	[M+H]+	C17H28O16	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H28O16				489.14401:1235 490.14736:220 491.15072:162	120.0715:20 149.04019:16 151.04163:20 202.05406:27 219.08:32 257.05927:36 284.21439:18 311.07883:16 323.08963:54 345.06372:18 399.11661:22 472.11868:16 489.13599:46								
C17H29N3O6_2077	0	0	0	0	0	0	0	0	0	0	0	4176	0	1672	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_FruitGreen_Pos-1160	LE_FruitGreen_Pos	4176	3.62	372.2145	3.04	[M+H]+	C17H29N3O6	Formula predicted, pterin glycoside?	Formula predicted	3	Formula predicted	Formula predicted	17	C17H29N3O6				372.21448:4176 373.21783:1151 374.22119:146	83.05779:21 95.0527:95 95.05888:48 96.06315:20 112.08452:56 131.9998:16 146.02896:20 192.16069:19 210.15977:386 211.16089:26 212.16267:24 372.20917:332 372.2298:43								
C17H31N3O6_2087	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8210	0	0	0	0	0	0	0	0	0	0	0	0	0	MT_Root_Pos-1123	MT_Root_Pos	8210	3.91	374.2298	4.03	[M+H]+	C17H31N3O6	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H31N3O6				374.22983:8210 375.23318:1505 376.23654:199	85.56953:20 86.09837:143 87.09647:19 132.10765:27 188.09607:18 197.12154:20 243.10706:20 243.13498:112 243.14359:50 245.18771:189 246.17368:20 246.18547:18 258.07794:17 271.11224:19 374.22699:325 374.24924:18	86.0984; C5H12N	132.1076; C6H14NO2	243.135; C11H19N2O4	245.1877; C12H25N2O3				
C17H32N2O8_2155	1338	3993	0	0	0	0	0	569	1031	0	0	0	0	0	2260	386	0	1907	0	0	0	0	387	0	0	0	0	0	0	0	0	MT_Flower_Pos-950	AC_Leaf_Pos	3993	3.6	393.2203	2.87	[M+H]+	C17H32N2O8	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H32N2O8				393.22034:2260 394.22369:485	114.09161:18 120.08:17 127.07861:18 151.09181:35 198.1207:25 216.12469:18 217.12859:20 263.17419:18 305.32846:25 307.18024:20 309.17136:17 309.18387:98 321.18948:17 357.20297:17 358.21304:21 376.2027:17 376.22577:18 392.21481:20 393.21472:28 393.22803:19								
C17H33N3O4_1894	0	627	0	0	0	0	0	0	1108	0	0	0	0	0	0	0	0	0	0	0	1266	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-1637	NT_Root_Pos	1266	3.1	344.2473	3.84	[M+H]+	C17H33N3O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H33N3O4				344.24725:1266 345.2506:240 346.25396:326	148.11229:16 185.07796:43 197.03658:20 201.13147:23 213.16347:20 343.24548:17								
C17H33N3O4_1895	0	0	0	0	0	0	0	0	1699	0	0	0	0	0	0	0	0	0	0	0	1875	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-1639	NT_Root_Pos	1875	3.27	344.2558	4.06	[M+H]+	C17H33N3O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	17	C17H33N3O4				344.2558:1875 345.25915:294 346.26251:39	86.10149:16 156.09677:16 177.08975:16 183.12492:21 185.16405:33 185.1723:37 213.16153:115 254.17213:27								
C18H22N2O3_1672	0	0	0	0	0	0	614	0	0	0	1241	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-1391	GU_Root_Pos	1241	3.09	315.1608	7	[M+H]+	C18H22N2O3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	18	C18H22N2O3				315.16083:1241 316.16418:240 317.16754:47	149.05962:35 167.08928:29 174.10207:18 177.06918:22 183.07408:25 192.10942:36 195.08545:18 209.78485:24 213.10924:22 241.09302:23 256.50363:21 259.08997:20 315.16415:42								
C18H22O7_1925	0	1350	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	694	1143	0	494	0	0	0	0	0	0	0	0	AC_Leaf_Pos-1370	AC_Leaf_Pos	1350	3.13	351.1535	9.16	[M+H]+	C18H22O7	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	18	C18H22O7				351.15347:1350 352.15682:222 353.16018:376	95.08852:29 120.08624:26 162.00412:19 177.12538:17 206.05373:21 305.09476:16 332.33508:16 332.3497:26 333.14847:57 334.13339:39 351.15887:28								
C18H26N8O5S2_2673	542	0	1550	0	0	0	0	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_Pos-1710	AC_Root_Pos	1550	3.19	499.1548	2.42	[M+H]+	C18H26N8O5S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	18	C18H26N8O5S2				499.15475:1550 500.1581:258 501.16146:155	93.06981:27 97.02583:16 111.03544:17 144.04741:30 182.08603:16 191.0381:22 192.07495:39 210.05498:21 220.05635:17 220.06584:52 274.09497:21 334.11371:30 415.10831:16 416.12949:18 445.13049:27 445.14288:16 463.1351:16 499.15259:102								
C18H26O2_1283	0	0	0	460	0	0	0	0	0	0	0	0	0	0	0	688	0	838	0	0	1664	0	0	690	0	0	0	399	0	0	0	NT_Root_Pos-1079	NT_Root_Pos	1664	3.22	275.2025	9.56	[M+H]+	C18H26O2		Formula predicted	3	Formula predicted	Formula predicted	18	C18H26O2				275.20251:1664 276.20586:248 277.20922:1096	105.07248:24 109.09766:24 119.09142:21 275.2056:102								
C18H27N5O10S2_2806	0	0	1019	0	0	0	0	0	0	0	0	0	0	0	0	0	0	591	0	0	0	0	0	0	0	557	0	0	337	0	635	AC_Root_Pos-1767	AC_Root_Pos	1019	3.01	538.1317	2.13	[M+H]+	C18H27N5O10S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	18	C18H27N5O10S2				538.13171:1019 539.13506:163 540.13842:148	192.07195:16 223.08699:20 231.05179:17 246.11803:35 287.98648:18 288.0632:23 306.05157:43 306.06067:36 334.05661:20 372.05835:17 399.06839:26 447.08463:18 455.04077:16 465.12778:16 538.13483:70								
C18H28O5_1610	0	0	0	0	0	0	0	2210	0	0	0	0	0	0	0	409	0	503	0	501	0	0	950	0	0	0	0	0	0	0	0	GM_LeafStem_Pos-978	GM_LeafStem_Pos	2210	3.34	307.1912	7.53	[M-H2O+H]+	C18H28O5		Formula predicted	3	Formula predicted	Formula predicted	18	C18H28O5				307.19119:2210 308.19454:452 309.1979:341	67.0545:21 109.0983:17 137.10153:21 145.0994:23 171.09334:29 199.10747:27 253.16016:21 271.1763:35 289.17004:21 289.18506:79 290.18777:20 293.21829:24								
C18H29NO3_1615	1858	746	4526	0	1482	0	1855	0	922	0	582	0	0	0	0	0	0	659	0	406	31559	0	0	4018	0	0	0	0	0	0	0	NT_Root_Pos-1372	NT_Root_Pos	31559	4.5	308.2222	5.27	[M+H]+	C18H29NO3	Formula predicted: New metabolite was suggested by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	18	C18H29NO3				308.2222:31559 309.22555:7326 310.22891:7324	80.04469:17 94.06652:16 95.06744:22 108.08559:25 122.05142:24 122.06103:57 123.06924:101 133.09991:23 135.07123:18 135.10471:23 136.07303:113 136.08127:94 137.06253:17 137.07924:16 137.08977:42 138.51137:22 145.09978:16 148.07034:17 148.07764:85 150.09404:17 150.12418:22 150.131:23 151.09871:17 160.11661:30 163.10522:17 166.12701:16 176.10208:43 178.12077:17 179.13107:156 180.14735:17 181.13219:54 181.1469:35 186.88344:16 188.14592:20 190.12036:55 190.12872:20 191.09323:20 191.12863:17 192.13826:104 193.12254:16 193.14256:32 193.73946:18 205.10739:20 205.13693:27 206.15506:16 206.16495:54 218.15767:45 222.15268:21 227.89967:18 233.15253:17 242.68431:16 246.17578:18 246.22946:17 247.23863:16 248.20567:57 260.20105:17 262.17099:21 262.21817:39 264.22449:18 264.23734:26 265.19244:16 265.21884:16 270.2009:17 289.20599:16 290.21109:669 291.21179:92 291.22656:28 292.18918:17 292.22586:226 292.26953:16 293.17737:21 293.24277:38 307.20157:17 308.14893:17 308.17398:16 308.19574:16 308.22363:3023 308.27832:32	308.22363; C18H30NO3; O=C(C=CC=CC(=CC(O)CCCC)C)N1CCCC1CO	290.21109; C18H28NO2; O=C(C=CC=CC(=CC(O)CCCC)C)N1CCCC1C	179.1311; C11H15O2		18.0125; H2O; O			
C18H29NO3_1616	0	0	909	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3629	0	0	1360	0	0	0	0	0	0	0	NT_Root_Pos-1373	NT_Root_Pos	3629	3.56	308.2249	9.35	[M+H]+	C18H29NO3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	18	C18H29NO3				308.22488:3629 309.22823:600 310.23159:57	107.0472:25 109.05574:21 164.11865:20 171.10155:30 192.13376:41 192.1487:21 193.15701:16 210.16112:27 290.21704:100 291.21249:25 308.22226:243 308.2937:20	192.1338; C12H18NO				18.0061; H2O; O			
C18H31NO3_1640	0	0	0	0	0	0	630	0	0	0	0	0	0	0	0	0	0	0	0	0	6808	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-1411	NT_Root_Pos	6808	3.83	310.2392	5.11	[M+H]+	C18H31NO3	isomer of 1639	Formula predicted	3	Formula predicted	Formula predicted	18	C18H31NO3				310.2392:6808 311.24255:1952 312.24591:296	68.04729:17 97.06171:18 99.07613:38 109.07005:16 124.07494:36 136.07726:19 140.14368:16 155.10384:33 166.16679:24 226.18144:17 246.98903:31 247.20992:22 274.20511:16 274.22647:32 292.23425:152 300.17413:29 310.23276:565 310.25781:52	310.23276; C18H32NO3; O=C1C(C(=O)C(N1C)C)=C(O)CCCCCCCCCCC	292.23425; C18H30NO2; O=C1C(=CCCCCCCCCCCC)C(=O)C(N1C)C			17.9985; H2O; O			
C18H34N2O8_2211	1035	1956	0	0	0	0	0	449	898	0	0	0	0	540	664	0	0	0	0	426	5704	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-1939	NT_Root_Pos	5704	3.76	407.2387	3.41	[M+H]+	C18H34N2O8	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	18	C18H34N2O8				407.23868:5704 408.24203:1082 409.24539:199	85.02807:23 98.10497:20 106.05041:18 108.05639:18 113.02001:16 121.1091:17 138.0584:16 164.10486:17 164.11533:21 173.1091:20 182.24323:17 185.91357:17 186.11154:16 186.11935:18 195.13139:18 196.14275:16 210.11847:102 240.1212:16 245.03853:28 245.18967:16 257.1871:24 258.13385:27 263.13953:22 264.67221:17 270.19049:37 274.93219:40 277.19904:18 296.11603:16 323.19556:386 323.21301:72 324.18677:18 324.20593:25 329.21265:16 335.19507:33 371.21091:49 371.2261:17 376.19861:62 389.22159:117 389.23602:37 393.0249:17 407.18265:17 407.2287:60 407.24252:66	323.1956; C17H27N2O4	210.1185; C11H16NO3						
C18H37NO4_1812	0	1120	1811	0	0	0	0	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_Pos-1277	AC_Root_Pos	1811	3.26	332.2861	6.87	[M+H]+	C18H37NO4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	18	C18H37NO4				332.2861:1120 333.28945:115 334.29281:16	128.00061:16 198.23001:40 256.89978:26 314.27274:52 314.28876:21 332.26727:21 332.29376:36								
C19H22O4_1671	0	0	0	0	0	4971	427	0	0	0	462	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-1383	GG_LeafStem_Pos	4971	3.7	315.1604	6.6	[M+H]+	C19H22O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	19	C19H22O4				315.16037:4971 316.16372:1373 317.16708:248	105.03395:28 107.04837:22 121.06517:25 123.04446:93 135.04437:48 137.0625:25 142.07658:23 162.06252:25 163.06071:17 186.10963:27 190.09676:17 196.32925:24 197.13867:18 197.17892:18 231.09933:19 257.0524:20 259.09976:96 259.11038:69 315.10199:50 315.14114:23 315.16135:178								
C19H24N2O_1535	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6689	0	0	0	0	0	0	0	0	0	OP_Root_Pos-780	OP_Root_Pos	6689	3.83	297.1972	4.78	[M+H]+	C19H24N2O	Third hit was used by considring unique masses.	Formula predicted	3	Formula predicted	Formula predicted	19	C19H24N2O				297.1972:6689 298.20055:3021 299.20391:347	110.09114:17 111.0832:17 123.08874:17 123.10017:16 130.05792:24 144.07809:85 144.08678:144 145.08507:17 152.06702:30 154.12677:76 156.08653:16 158.06068:133 158.22591:30 193.41637:17 237.06401:16 237.11237:18 253.0592:16 254.05627:16 279.18896:16 281.03806:16 282.05423:16 296.07108:18 297.15659:18 297.19482:1003	158.06068; C10H10N2; C=1C=CC=2NC(=CC=2(C=1))CNC	144.08678; C10H10N; C=1C=CC2=C(C=1)NC=C2CC						
C19H25N3O6S2_2487	2375	1145	4379	0	0	0	0	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_Pos-1636	AC_Root_Pos	4379	3.64	456.1306	5.41	[M+H]+	C19H25N3O6S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	19	C19H25N3O6S2				456.13062:4379 457.13397:990 458.13733:1330	84.03741:21 107.00578:16 116.07229:33 130.04834:28 146.00752:16 149.03745:17 149.04678:57 149.05428:66 149.1299:16 150.04979:32 162.0117:16 162.02742:34 170.07748:24 179.03668:17 179.0529:26 202.04504:16 202.05644:88 219.06804:52 219.0863:85 222.00137:18 251.04446:16 275.08743:37 307.64484:17 331.10822:42 348.12619:38 349.1423:60 350.13824:38 373.13412:27 456.11118:23 456.14035:272								
C19H28N2O7_2176	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	642	5580	0	0	0	0	0	0	0	OS_Root_Pos-1650	OS_Root_Pos	5580	3.75	397.1989	2.65	[M+H]+	C19H28N2O7	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	19	C19H28N2O7				397.19891:5580 398.20226:1219 399.20562:474	96.04443:17 119.05127:18 147.02313:16 147.04472:342 148.05185:25 150.09767:27 167.11591:28 194.09889:17 200.05989:16 216.09129:16 236.15291:17 293.07175:18 313.12421:17 313.14868:133 313.16306:86 314.16522:18 378.94382:32 379.18054:23 381.15994:16 381.20798:17 397.18689:205 397.20343:135								
C19H32O4_1756	0	0	0	496	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5921	0	0	0	0	0	0	ST_LeafStem_Pos-1172	ST_LeafStem_Pos	5921	3.77	325.2373	8.23	[M+H]+	C19H32O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	19	C19H32O4				325.2373:5921 326.24065:1176 327.24401:254	97.06139:20 103.04222:35 106.07647:20 118.0746:17 121.09914:26 121.10471:17 123.11704:49 131.08678:17 135.07841:17 135.10988:50 135.11653:47 145.08839:18 149.12706:23 149.1338:21 149.2197:17 149.63635:35 150.13516:18 163.15448:27 174.1474:20 215.18506:46 216.18242:23 233.18857:114 234.1786:17 242.04085:26 284.91644:17 307.2262:29 307.64441:19 325.24097:243								
C19H32O4_1755	0	0	0	3558	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	732	0	0	0	0	0	0	0	0	0	0	0	AT_LeafStem_Pos-582	AT_LeafStem_Pos	3558	3.55	325.2367	8.53	[M+H]+	C19H32O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	19	C19H32O4				325.23669:3558 326.24004:1523 327.2434:180	83.0865:21 93.07172:23 108.08695:27 121.0937:21 123.12056:25 146.0986:17 159.11964:20 174.14143:20 215.17935:38 233.18643:18 234.19473:19 235.18855:19 307.23187:19 324.15973:22 325.23633:182								
C19H33N3O11S2_2819	3317	1670	3369	0	0	0	0	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_Pos-1779	AC_Root_Pos	3369	3.53	544.1653	3.75	[M+H]+	C19H33N3O11S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	19	C19H33N3O11S2				544.16528:3369 545.16863:1076 546.17199:543	154.04515:19 160.00281:20 195.71071:19 208.03989:19 208.05756:60 226.07841:25 238.07271:37 239.07355:28 243.05161:40 244.04207:17 253.06769:21 253.07823:16 256.07904:26 260.01373:16 267.19424:18 274.08453:41 274.10172:20 275.08899:28 297.97574:21 322.10178:26 362.11185:19 366.09485:20 368.99002:21 385.0943:33 460.10965:16 460.13632:20 463.07892:18 526.14099:179 526.16229:31 528.16602:16 544.16876:143								
C20H16O5_1839	0	0	0	0	0	0	6255	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_Pos-1726	GG_Root_Pos	6255	3.8	337.1079	8.14	[M+H]+	C20H16O5		Formula predicted	3	Formula predicted	Formula predicted	20	C20H16O5				337.10791:6255 338.11126:2149 339.11462:1028	69.06697:24 118.956:17 121.02562:92 137.02251:25 149.06593:27 152.05492:25 163.15128:24 168.05428:20 182.06244:24 203.06889:23 205.09418:21 205.10353:20 210.07819:18 225.05777:73 226.05678:20 227.0788:23 253.04504:18 253.05409:20 253.0788:19 253.089:47 254.06004:39 255.06071:18 269.04526:62 270.05411:25 280.03671:39 280.0726:18 281.04706:36 282.04752:24 283.0925:18 285.08347:20 298.14609:34 306.17642:17 309.10672:20 310.12369:38 311.12741:18 320.25754:20 336.09659:38 336.12326:18 336.19571:23 337.10944:669 337.13809:27								
C20H28N2O5_2094	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5028	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1138	OP_Root_Pos	5028	3.7	377.2069	2.87	[M+H]+	C20H28N2O5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	20	C20H28N2O5				377.20694:5028 378.21029:1010 379.21365:210	111.08234:18 130.0611:45 148.03752:20 154.12416:25 156.12971:17 156.1411:56 157.15056:37 172.12935:16 184.12787:35 184.1358:65 197.12181:17 202.14302:127 212.13232:17 221.88908:21 359.19397:30 360.22119:18 376.20627:16 377.08008:17 377.17148:17 377.20422:465	202.14302; C9H18N2O3; O=C(OCC)CNC(C(=O)NCC)C	184.1358; C9H16N2O2; O=CCNC(C(=O)N1CCCC1)C	156.1411; C8H16N2O; O=C(N1CCCC1)C(NC)C	130.0611; C5H8NO3; O=C(O)CNC(=O)CC				
C20H28N2O5_2095	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4289	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1139	OP_Root_Pos	4289	3.63	377.208	3.92	[M+H]+	C20H28N2O5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	20	C20H28N2O5				377.20801:4289 378.21136:1284 379.21472:153	126.13306:27 127.13506:25 127.14211:25 146.05913:20 154.12508:79 156.13266:16 156.14262:35 157.14273:47 159.0462:21 172.12923:99 172.13777:50 173.13574:40 182.15047:23 184.13655:17 188.06398:16 188.07251:19 200.11783:22 200.1272:92 250.15262:20 270.1041:19 279.10648:16 297.19766:31 298.12613:16 341.17624:17 359.19345:50 360.22202:18 361.19864:24 377.19977:56								
C21H20O4_1843	0	0	0	0	0	0	3845	0	0	0	2067	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-1729	GG_Root_Pos	3845	3.58	337.1485	8.81	[M+H]+	C21H20O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	21	C21H20O4				337.14853:3845 338.15188:838 339.15524:157	76.05159:35 93.0394:50 121.02783:374 123.03493:18 123.05045:23 135.03664:17 135.04379:17 137.06258:18 147.0372:21 149.02187:72 163.02696:20 163.03841:72 163.04645:37 165.05646:20 193.09892:18 200.08575:18 203.06699:36 205.08421:731 223.07973:18 245.08862:20 281.04288:20 285.06577:35 310.93726:21 336.14633:23 337.11133:20 337.14151:176								
C21H22O10_2362	0	0	0	0	0	0	2541	0	0	0	1031	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-2269	GG_Root_Pos	2541	3.41	435.124	3.75	[M+H]+	C21H22O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	21	C21H22O10				435.12402:1031 436.12737:412 437.13073:38	121.02748:33 173.0621:20 175.03381:18 179.03865:21 185.05176:21 194.03589:20 217.09262:29 233.04147:20 233.96388:20 417.12286:24 419.12262:17 433.72604:27 435.13507:20								
C21H24O10_2372	0	0	0	0	0	0	0	475	5193	0	0	0	0	0	0	0	0	2980	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2086	GM_Root_Pos	5193	3.72	437.1434	3.34	[M+H]+	C21H24O10		Formula predicted	3	Formula predicted	Formula predicted	21	C21H24O10				437.1434:5193 438.14675:1657 439.15011:397	97.02679:18 102.05447:39 107.04747:170 123.04094:46 147.03302:17 147.0423:18 159.04424:18 193.04601:18 201.07573:30 235.08629:36 267.06155:17 280.0741:23 281.07925:92 294.08713:26 295.07858:18 299.09503:17 305.04578:18 305.08047:21 317.10547:81 323.08792:40 323.11633:18 336.09708:17 338.11612:40 341.08591:17 341.10583:76 353.11575:24 365.08765:42 365.10291:20 372.11316:25 383.10864:35 387.27124:28 419.15451:33 420.1394:19 437.12259:17 437.14661:86								
C21H24O10_2286	0	0	0	0	0	4009	0	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_Pos-2223	GG_LeafStem_Pos	4009	3.6	419.1324	4.31	[M+H-H2O]+	C21H24O10		Formula predicted	3	Formula predicted	Formula predicted	21	C21H24O10				419.13242:4009 420.13577:1976 421.13913:595	105.07165:22 107.0489:134 108.05333:53 139.03482:20 191.03021:20 205.03644:31 205.11813:17 235.03215:22 241.03696:19 247.04979:27 247.0732:18 248.06387:19 259.05927:50 275.08975:62 287.0864:60 287.10791:19 288.09692:17 299.0972:24 335.0752:18 341.10068:201 342.10986:28 353.10208:48 354.10675:20 359.06458:19 365.10251:38 366.1189:20 371.52151:21 372.11942:23 383.0744:22 383.09857:22 384.02936:18 401.10629:20 401.12036:20 401.1329:22 402.11282:17 402.17453:20 419.09583:17 419.12201:68 419.13623:130								
C21H24O10_2373	0	0	0	0	0	9013	0	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_Pos-2356	GG_LeafStem_Pos	9013	3.95	437.1439	4.31	[M+H]+	C21H24O10		Formula predicted	3	Formula predicted	Formula predicted	21	C21H24O10				437.14392:9013 438.14727:4713 439.15063:955	103.03795:25 107.0355:25 107.04848:210 107.05844:37 108.05054:18 108.06486:18 149.0527:18 152.04109:48 163.04179:24 169.05403:20 181.04198:31 181.05466:108 193.04999:106 205.04758:25 206.05692:19 208.05898:45 211.06319:86 217.02641:21 217.05626:23 218.04935:21 219.06003:39 221.05133:25 230.06668:33 235.04166:33 235.06035:50 235.07593:22 236.07497:26 241.06319:18 245.09404:18 247.02692:20 247.07251:17 249.09309:20 259.05368:37 265.06708:18 266.98508:17 274.06985:17 275.05316:17 275.07855:20 275.09042:40 276.103:22 277.0694:19 277.08841:20 283.31241:18 286.02029:17 287.08694:20 287.12195:22 288.09125:30 295.06848:18 299.08105:22 299.09534:19 300.10028:18 304.05615:37 317.10406:219 318.10916:21 328.97333:18 335.08438:23 341.10495:272 342.11636:18 353.09805:129 355.10489:22 365.09201:17 365.10666:75 383.11789:102 384.10724:57 385.11273:18 385.1264:18 401.12772:63 419.11575:80 419.13629:139 420.12292:21 420.14969:37 437.15265:232								
C21H32N2O8_2415	653	1924	0	0	0	0	0	0	572	0	0	0	0	0	753	0	0	497	0	0	1563	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-2032	AC_Leaf_Pos	1924	3.28	441.2255	3.5	[M+H]+	C21H32N2O8	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	21	C21H32N2O8				441.22546:1563 442.22881:486 443.23217:119	79.05534:35 91.05422:17 133.09441:28 164.112:28 212.13559:19 213.11932:18 246.11984:21 279.17087:22 328.19965:22 357.164:22 357.18155:36 388.18384:17 405.19888:17 405.21393:28 423.22253:16 432.2142:25 441.22867:126								
C21H36O4_1954	0	0	0	0	0	0	0	0	1822	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-1730	GM_Root_Pos	1822	3.26	353.2692	8.9	[M+H]+	C21H36O4		Formula predicted	3	Formula predicted	Formula predicted	21	C21H36O4				353.2692:1822 354.27255:259 355.27591:143	107.08329:17 107.08971:17 109.10071:18 147.12245:17 254.86609:22 261.21793:17 353.25214:21 353.26935:100								
C22H25NO6_2189	0	0	0	0	0	0	16974	0	0	0	6946	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2174	GG_Root_Pos	16974	4.23	400.1762	4.37	[M+H]+	C22H25NO6	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	22	C22H25NO6				400.17621:16974 401.17956:4752 402.18292:1014	84.07988:106 85.08708:24 95.05193:20 107.05026:37 108.0519:56 121.02448:17 131.05136:20 135.04845:17 137.0186:121 137.02931:19 137.44:32 138.03053:22 141.12769:18 144.10187:541 145.10222:47 146.10608:49 156.10464:21 182.00459:18 194.51659:27 207.07776:28 229.09091:45 289.02011:21 299.08801:21 306.42746:25 336.12393:20 365.12262:17 400.17703:1224								
C22H32O10_2492	0	6731	0	0	0	0	0	4904	456	1112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2022	0	0	377	0	0	0	AC_Leaf_Pos-1715	AC_Leaf_Pos	6731	3.83	457.2082	4.75	[M+H]+	C22H32O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	22	C22H32O10				457.20816:6731 458.21151:2373 459.21487:457	81.03165:17 81.79704:24 85.02723:17 85.03117:20 99.08482:23 105.01086:19 105.07372:43 109.10468:26 127.041:66 146.04756:97 149.12846:18 161.08957:29 165.12375:17 166.14311:16 209.15561:782 210.15053:34 210.16196:28 266.08475:19 278.08652:18 331.00732:28 455.30035:23 457.15091:24 457.19672:70 457.21188:153	209.1556; C13H21O2	146.0476; C6H10O4						
C22H45N3O_2054	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2980	0	0	0	0	0	ST_Root_Pos-1162	ST_Root_Pos	2980	3.47	368.3646	4.44	[M+H]+	C22H45N3O	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	22	C22H45N3O				368.36462:2980 369.36797:925 370.37133:237	100.09467:19 100.11302:17 199.97064:17 223.08423:28 328.29227:24 330.05042:29 366.34692:21 368.33017:18 368.3616:373								
C23H24O10_2519	0	0	0	0	0	323	2333	0	2040	0	4031	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-2424	GU_Root_Pos	4031	3.61	461.1445	3.94	[M+H]+	C23H24O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	23	C23H24O10				461.14453:4031 462.14788:1904 463.15124:302	83.06147:31 107.05205:24 108.05269:20 205.03827:24 205.04942:17 207.07964:20 236.09428:20 254.07314:18 261.07224:23 281.08771:42 282.08203:24 299.08472:54 299.10352:79 300.09988:17 304.95465:17 461.09476:17 461.11734:59 461.13913:191								
C23H25N15O9S2_3215	2744	886	1078	0	0	0	0	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_Pos-1566	AC_Bulb_Pos	2744	3.44	720.1479	1.68	[M+H]+	C23H25N15O9S2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	23	C23H25N15O9S2				720.14795:2744 721.1513:1538 722.15466:373	233.97801:20 267.96985:18 269.98462:46 273.02921:16 275.99008:152 275.99792:55 277.00323:19 287.99802:43 290.93359:25 306.0033:105 308.0116:36 329.98141:16 337.02982:17 341.01984:21 348.00482:16 349.01382:22 378.00375:16 378.02103:20 381.03671:18 394.02081:16 396.04269:84 558.09943:61 560.03534:19 720.09393:24 720.11975:18 720.1535:49								
C23H26N2O5_2230	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5449	0	ZM_Seed_Pos-373	ZM_Seed_Pos	5449	3.74	411.1921	5.11	[M+H]+	C23H26N2O5	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	23	C23H26N2O5				411.19208:5449 412.19543:1473 413.19879:308	72.08113:19 119.04871:20 145.02536:20 145.03271:48 147.04414:48 148.04729:17 177.05693:132 219.12846:16 235.13976:72 235.15475:41 265.15326:39 411.17081:62 411.19748:254	235.13976; C13H19N2O2; O=CC(NC(C(=O)N)C)CCC1=CC=CC=C1	177.05693; C10H11NO2; O=C(O)C2NCC1=CC=CC=C1C2	147.04414; C9H7O2; O=C(O)CCC=1C=CC=CC=1					
C23H41NO2_2034	0	886	0	2141	0	1174	968	701	0	643	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7246	0	0	0	0	0	0	ST_LeafStem_Pos-1375	ST_LeafStem_Pos	7246	3.86	364.3218	8.52	[M+H]+	C23H41NO2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	23	C23H41NO2				364.32178:7246 365.32513:2226 366.32849:388	70.0906:28 74.56549:21 79.05624:22 93.07281:46 95.08192:24 111.5242:21 121.10454:22 122.07037:23 133.10045:27 135.11739:25 136.11784:18 150.13112:26 193.03601:24 305.22308:21 305.24384:102 305.26132:21 306.24954:25 306.26764:28 364.31522:509								
C24H22O11_2619	0	0	0	0	0	0	0	0	5096	0	0	0	0	0	0	0	0	360	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2236	GM_Root_Pos	5096	3.71	487.1226	3.61	[M+H]+	C24H22O11	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	24	C24H22O11				487.12262:5096 488.12597:1840 489.12933:277	107.0507:214 231.03204:24 251.13881:18 261.0376:21 276.51154:18 285.03101:46 285.0448:29 290.02057:17 290.67157:18 308.07632:17 327.03091:20 328.0542:28 342.49097:23 349.05365:17 349.07535:42 361.07214:17 367.07391:78 367.11429:20 368.07837:22 391.06683:49 408.90701:18 415.07922:18 451.11823:22 487.12384:388								
C24H22O12_2681	0	0	0	0	0	0	0	0	7274	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2269	GM_Root_Pos	7274	3.86	503.117	3.5	[M+H]+	C24H22O12	Formula predicted 4th hit was used by considering unique masses.	Formula predicted	3	Formula predicted	Formula predicted	24	C24H22O12				503.11697:7274 504.12032:3089 505.12368:971	60.08174:20 103.03976:21 107.0468:63 107.05378:33 108.02668:20 162.27682:19 192.71074:18 207.08249:21 231.06427:27 235.03764:17 243.02507:18 247.07166:17 247.08105:21 249.08684:18 253.036:18 258.06628:17 263.08664:20 265.04602:22 273.05807:18 277.0722:20 277.09399:25 279.0343:17 281.00906:23 286.0517:18 301.04071:19 307.0567:17 309.06815:22 310.08667:34 314.52377:20 317.04581:24 319.05533:88 329.09195:23 336.06372:17 337.01697:17 337.06607:53 337.08063:17 338.06226:18 338.07593:43 347.05643:109 347.46744:18 350.07404:18 359.08737:17 365.05081:40 365.07297:45 366.05005:17 366.06577:20 366.07843:21 367.06897:20 383.04822:20 387.08493:18 389.08127:27 395.05774:41 401.01831:17 419.07303:20 423.25787:37 449.08197:20 467.10144:20 468.10144:24 468.11804:18 485.01392:18 485.0715:33 485.10855:643 486.08591:17 486.10544:95 487.10196:41 487.12891:18 502.28094:18 503.10956:150 503.13321:71	347.05643; C16H11O9; O=C(O)CC(=O)OCC(OCC=2C(O)=CC=C1C(=O)C=COC1=2)CO	337.06607; C19H13O6; O=C2C(=COC=1C2(=CC=C(O)C=1COC(C)CO))C3=CC=C(O)C=C3	319.05533; C15H11O8; O=C(O)CC(=O)OCCOCC=2C(O)=CC=C1C(=O)C=COC1=2		18.01074; H2O; O			
C24H26O13_2761	0	0	0	0	0	0	0	0	8003	0	0	0	0	0	0	0	0	4700	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2326	GM_Root_Pos	8003	3.9	523.1457	3.84	[M+H]+	C24H26O13	Formula predicted, C-flavonoid	Formula predicted	3	Formula predicted	Formula predicted	24	C24H26O13				523.14569:8003 524.14904:5464 525.1524:1394	69.03806:22 103.0361:18 107.04259:91 107.05027:252 108.03702:25 108.0446:17 119.04034:35 137.019:20 149.02617:39 164.04385:19 165.05759:18 173.02463:17 173.03255:22 179.03328:18 183.33014:18 193.05246:57 195.0415:36 203.04016:58 215.03828:18 217.05859:47 227.02313:20 229.05072:18 231.06421:24 233.04369:18 233.05313:31 234.11942:17 241.05118:39 241.09047:33 245.03325:22 253.08418:27 257.08325:21 258.03885:18 258.07254:19 259.06931:43 263.0553:48 263.08029:21 267.09842:35 270.07962:17 279.10425:28 281.07635:140 281.09335:62 282.09235:18 283.06467:28 289.11844:20 293.10788:33 295.08783:45 296.08994:18 296.10861:24 299.07172:58 299.09137:448 300.08905:18 300.10226:59 323.09146:224 323.10782:37 324.09381:36 325.03967:23 335.0813:19 336.16183:32 337.11014:44 338.11099:28 347.08069:18 347.09399:18 348.1058:17 353.1011:36 354.09869:22 355.112:30 361.0784:18 365.10019:117 366.11359:27 383.0903:20 383.11288:37 383.12631:22 401.12018:17 401.13364:21 403.10077:122 404.09393:21 419.13129:20 426.39948:18 440.09265:17 447.30811:20 458.12216:20 470.1138:22 487.03525:18 505.11676:18 505.13232:23 506.12076:17 522.05267:17 523.09271:18 523.14069:361								
C24H33NO9_2596	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	949	914	0	0	0	4530	15021	0	21552	ZM_Stem_Pos-616	ZM_Stem_Pos	21552	4.33	480.2225	3.66	[M+H]+	C24H33NO9	Having sinapoyl moiety	Formula predicted	3	Formula predicted	Formula predicted	24	C24H33NO9				480.2225:21552 481.22585:7388 482.22921:982	93.03226:24 93.12061:18 105.06302:17 106.04066:20 121.06166:69 121.07223:16 125.05857:32 125.06662:32 131.04649:16 132.0583:20 135.04495:16 140.95273:28 145.02777:27 148.0497:23 148.76529:16 149.05826:214 149.08505:24 150.06287:18 150.06912:18 152.07774:31 153.09035:68 163.0376:18 166.06354:27 173.69099:17 177.04988:70 177.06241:16 179.07201:34 181.07649:60 181.08632:119 182.08867:21 187.30589:17 209.04079:38 209.05074:17 209.08096:1934 210.08531:194 211.07335:25 212.0854:27 271.14886:20 339.11313:16 370.11929:16 370.15475:23 373.15973:18 387.13788:34 401.17679:16 419.1796:28 438.06021:22 479.82324:16 480.22321:775	209.081; C11H13O4; O=CC=CC=1C=C(OC)C(O)=C(OC)C=1	149.0583; C9H9O2; OC=1C=CC(C=C)=CC=1(OC)						
C25H26N2O7_2541	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1208	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1506	OP_Root_Pos	1208	3.08	467.1867	5.33	[M+H]+	C25H26N2O7	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	25	C25H26N2O7				467.18671:1208 468.19006:315 469.19342:18	115.04472:16 137.13176:23 137.14006:24 180.06166:20 259.08829:24 259.11624:16 261.12277:17 272.08099:16 272.09442:16 287.10822:39 287.12442:46 288.11368:52 288.12839:41 288.13861:18 352.11627:23								
C25H26O14_2843	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3951	0	0	0	0	0	0	0	0	OS_LeafStem_Pos-1475	OS_LeafStem_Pos	3951	3.6	551.14	3.65	[M+H]+	C25H26O14	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	25	C25H26O14				551.13995:3951 552.1433:1432 553.14666:351	200.14568:16 203.0316:18 203.04155:18 244.06749:32 260.83951:22 292.07639:20 323.05643:16 325.08243:16 331.11707:16 339.08121:29 341.06088:18 353.07669:18 362.07431:16 365.05716:25 366.06863:28 367.38168:16 377.03427:19 380.07474:18 391.10059:18 395.05753:16 395.08575:25 396.03842:20 407.07697:32 408.06458:17 410.08002:17 415.07999:16 419.07953:17 419.10043:16 421.10474:34 425.08749:36 426.06827:30 426.10406:26 443.09116:34 444.11545:18 449.07269:20 449.08572:22 449.1167:20 461.09045:47 462.07285:38 467.10068:75 481.12061:16 485.12033:42 486.09021:26 497.09924:34 500.09683:29 515.10468:43 551.08868:18 551.14319:390								
C25H35NO9_2647	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11218	3454	0	10297	ZM_Leaf_Pos-1190	ZM_Leaf_Pos	11218	4.05	494.2383	4.36	[M+H]+	C25H35NO9	Having sinapoyl moiety	Formula predicted	3	Formula predicted	Formula predicted	25	C25H35NO9				494.23831:11218 495.24166:4410 496.24502:992	88.00272:26 93.03542:105 105.07477:52 106.04258:23 119.08689:35 125.05421:16 125.06677:30 126.06596:18 133.06674:23 145.02791:22 149.05998:198 150.0688:23 151.06047:35 153.08893:21 153.09468:16 163.08092:33 177.04922:38 177.06064:58 178.05595:27 179.06972:17 181.07199:20 181.0778:47 181.08919:257 191.06374:16 191.07167:18 192.07526:17 193.09184:21 209.08034:1156 210.08759:47 210.09401:16 285.1492:20 404.17514:16 447.08868:16 494.22864:256 494.24353:589 494.29794:25	209.0843; C11H13O4; O=CC=CC=1C=C(OC)C(O)=C(OC)C=1	181.0871	149.0661; C9H9O2; OC=1C=CC(C=C)=CC=1(OC)					
C25H48N2O9_2758	0	0	2366	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	771	AC_Root_Pos-1748	AC_Root_Pos	2366	3.37	521.3427	9.34	[M+H]+	C25H48N2O9	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	25	C25H48N2O9				521.34271:2366 522.34606:355 523.34942:128									
C26H30O10_2688	0	690	3580	0	0	0	0	0	0	0	0	0	1549	0	0	0	0	0	0	0	0	0	884	1024	0	0	0	0	0	0	0	AC_Root_Pos-1717	AC_Root_Pos	3580	3.55	503.1899	4.03	[M+H]+	C26H30O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	26	C26H30O10				503.18988:3580 504.19323:909 505.19659:300	115.06027:16 121.07577:24 133.06419:16 137.05998:235 155.05281:24 175.07869:155 187.07915:93 189.07468:19 191.0856:28 201.08092:23 206.37308:16 222.26302:17 233.09596:20 251.10803:20 252.10587:30 259.08185:27 263.11179:28 280.11395:17 291.09018:16 291.10413:24 309.10339:16 311.12897:108 311.13977:22 312.13058:111 323.11996:43 323.1394:72 324.12616:16 345.69012:37 485.1727:16 503.19104:106 503.21036:65								
C26H30O10_2689	0	0	0	0	0	0	0	4255	0	0	0	0	0	0	0	0	0	0	0	0	0	0	788	1590	0	0	0	597	0	0	0	GM_LeafStem_Pos-1532	GM_LeafStem_Pos	4255	3.63	503.1916	4.42	[M+H]+	C26H30O10		Formula predicted	3	Formula predicted	Formula predicted	26	C26H30O10				503.19162:4255 504.19497:1740 505.19833:332	109.03004:26 137.05685:155 149.06187:24 163.07628:19 164.07591:19 175.07153:72 175.08372:20 175.11867:18 177.05351:31 179.0746:20 187.07024:21 199.07608:20 200.08231:22 201.08228:17 217.07202:19 248.08084:20 249.08731:21 259.07114:24 263.10468:30 311.11252:42 312.12662:18 312.14417:41 323.11182:17 323.1235:41 324.12122:27 326.1423:39 326.15448:34 341.13712:43 342.09735:20 503.19196:167					162.05_C6H10O5 (Hex)			
C26H30O16_3000	0	0	0	0	0	3550	0	0	0	422	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-2987	GG_LeafStem_Pos	3550	3.55	599.1597	2.97	[M+H]+	C26H30O16	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	26	C26H30O16				599.15973:3550 600.16308:1520 601.16644:535	97.02741:29 153.02275:18 172.27864:22 179.03123:20 205.05286:49 213.05428:39 229.06061:21 231.02875:37 231.06598:19 241.05386:23 244.05594:20 248.07147:19 262.05319:23 273.03732:25 279.04938:20 280.16724:18 284.06061:20 286.04788:18 301.07465:17 308.08304:24 309.06909:44 311.06851:18 315.04828:34 316.06433:20 327.05569:22 333.05835:21 339.07425:51 345.05136:18 345.06363:17 346.06384:17 349.10828:19 353.05386:17 363.05698:20 363.07654:32 393.09396:28 394.99716:18 395.06332:20 411.08603:45 412.10141:17 419.08035:21 425.10205:18 429.09576:151 431.10416:37 443.08246:28 447.11487:17 461.09952:42 465.53375:17 473.11447:41 479.11554:20 480.09995:18 486.09964:21 497.10101:20 497.41571:20 515.12018:41 528.11896:20 529.15186:21 563.13684:179 581.11096:21 581.1264:22 581.16406:97 582.14728:24 582.17181:25 582.18683:23 599.13116:56 599.15271:30 599.16974:19								
C26H36N2O8_2703	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	37648	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1686	OP_Root_Pos	37648	4.58	505.2566	4.02	[M+H]+	C26H36N2O8	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	26	C26H36N2O8				505.25522:37648 506.25857:12553 507.26193:2512	61.0258:25 61.033:20 69.03282:18 74.03141:17 82.03644:16 85.03141:96 89.5097:25 91.04082:16 97.02776:24 99.03983:27 107.50533:22 108.07915:25 122.09639:40 124.09643:16 124.11139:310 126.11726:17 126.13345:16 127.03683:58 145.04541:16 145.05525:16 154.12418:16 155.55754:30 158.05832:17 161.07497:20 190.08946:16 198.09549:20 200.11238:19 216.10878:34 222.09381:19 226.08482:16 236.14552:21 242.11266:60 242.13445:19 245.10823:16 248.09885:18 250.12802:17 253.13214:33 265.12244:44 265.15262:17 279.17194:18 282.0907:18 282.15503:57 286.15134:17 295.17639:31 306.93167:27 307.17648:33 307.19803:20 308.16895:22 312.15665:24 313.18326:18 323.17563:42 325.15961:24 325.18198:177 325.19849:287 326.19177:27 327.16422:16 337.29031:17 341.1954:71 341.21848:18 342.16687:16 343.19907:905 343.21085:648 343.49271:16 344.20679:395 344.2373:22 345.2132:68 352.13611:20 377.8324:18 417.15518:19 487.23932:70 487.26196:18 488.23807:18 489.23944:19 495.69241:22 505.19351:18	343.1991; C20H27N2O3	124.1114; C8H14N				162.0575; C6H10O5; OCC1OCC(O)C(O)C1(O)		
C27H29NO14_2967	0	0	0	0	2021	0	0	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_Pos-811	AT_Root_Pos	2021	3.31	592.1672	3.63	[M+H]+	C27H29NO14	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	27	C27H29NO14				592.16718:2021 593.17053:1338 594.17389:329	97.03314:40 193.04257:64 193.05861:17 194.05949:24 194.10297:18 221.06828:33 287.04953:17 287.0704:22 311.08798:17 400.12061:51 430.01505:17 592.15906:58 592.18073:75								
C27H30O14_2936	0	0	0	0	0	0	4225	0	0	0	1794	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	Apigenin-8-C-glucoside-2'-rhamnoside	GG_Root_Pos	4225	3.63	579.17083	3.84	[M+H]+	C27H30O14	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	27	C27H30O14					55.42582:31 85.02731:20 121.02425:99 156.65619:17 179.03964:36 190.8367:17 192.97183:18 195.03448:40 213.05281:20 217.04782:41 217.05713:40 218.05243:18 219.03279:25 219.25571:17 231.062:32 233.05565:17 240.7852:45 243.01505:53 243.02654:112 243.03697:56 243.06714:18 259.05157:40 271.03925:18 271.05911:235 272.05826:20 272.07181:17 279.77786:23 281.07916:30 281.12399:20 283.04074:202 283.06201:1409 284.06091:264 284.07022:217 284.49976:27 285.07581:34 285.32507:23 285.56723:17 286.06909:25 295.05783:507 296.07458:74 297.05988:60 297.07986:130 299.67044:20 306.4903:38 307.05304:41 307.06863:30 308.08664:51 309.04224:32 309.07236:172 310.07098:20 310.77902:17 311.04019:56 311.05078:122 311.37769:30 311.50439:19 312.06802:49 312.95322:21 312.97864:39 313.00278:97 313.02612:62 313.07367:3148 313.10257:43 313.5119:19 314.00229:18 314.0686:510 314.08621:370 315.07758:142 315.8877:20 318.66321:27 323.04672:62 323.06366:67 323.08163:163 323.09607:272 323.72748:21 324.09979:113 325.06882:193 326.06589:17 326.0784:53 327.08286:28 328.0827:26 334.15921:21 336.05444:20 336.35657:37 337.00467:20 337.03467:57 337.06256:353 337.07455:639 338.06705:158 338.0827:114 338.43719:17 339.08118:31 341.0864:25 341.24103:25 343.04605:44 343.06802:80 343.08423:136 344.08508:40 345.07178:27 349.07388:31 351.01163:29 351.06915:47 351.08954:460 351.10599:51 352.08954:153 352.67743:39 353.05807:17 353.09799:67 355.02567:17 355.0636:30 355.09085:19 355.63742:18 358.0589:20 361.0929:17 363.93646:21 367.04922:18 367.07376:351 367.08759:398 368.06274:28 368.07861:63 368.09726:147 369.0278:18 369.06049:24 369.09286:46 369.11154:20 371.42093:24 376.3764:22 378.08966:27 379.02267:44 379.05438:104 379.0806:727 380.08978:182 381.07764:24 381.09082:74 381.285:24 382.4053:20 383.08737:25 383.73972:20 384.36237:23 384.4292:34 387.58582:19 397.05225:47 397.08832:1404 397.1503:24 397.18875:18 397.61349:18 398.07224:74 398.09048:194 398.10089:348 399.08148:31 399.09677:70 399.11444:35 399.42484:18 402.35141:20 408.19626:23 413.08487:17 414.67926:17 414.99567:26 415.03036:27 415.05209:26 415.10425:1758 415.2211:36 415.25308:28 415.83844:30 416.10416:711 416.2363:22 417.11591:53 421.01501:18 425.33441:21 427.35873:24 428.41229:21 432.66223:46 433.04834:66 433.07068:242 433.11246:6775 434.11749:1426 435.08432:36 435.12228:292 436.10788:39 439.49664:32 441.18655:23 447.31299:20 452.4841:17 458.30475:34 459.12518:59 499.129:18 499.97742:21 517.15222:29 522.12433:30 525.07233:32 525.14081:20 534.18433:24 562.15656:21 563.14069:17 574.33527:20 578.57452:21 578.85046:27 578.96222:18 579.12164:392 579.17255:12095 579.23761:35 579.25903:22								
C27H30O15_2989	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2308	0	0	0	0	0	0	0	0	Kaempferol-7-O-neohesperidoside	OS_LeafStem_Pos	2308	3.36	595.16575	4.33	[M+H]+	C27H30O15	Formula predicted.	Formula predicted	3	Formula predicted	Formula predicted	27	C27H30O15					71.0507:36 85.02933:22 127.02608:21 129.04691:60 130.05762:20 147.06326:20 148.06966:26 200.01141:20 286.95209:20 287.01462:20 287.02975:187 287.05646:3607 288.02139:21 288.04868:255 288.06064:546 288.67444:21 289.04922:81 289.06149:80 289.07755:64 289.54501:18 291.07098:19 295.70114:17 309.12247:37 325.08069:33 395.07074:23 415.10941:22 416.57803:22 449.07468:21 449.11011:126 450.11035:86 595.10284:28 595.17035:743								
C27H33NO10_2785	0	0	0	0	0	0	14943	0	0	0	3673	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2798	GG_Root_Pos	14943	4.17	532.2177	4.55	[M+H]+	C27H33NO10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	27	C27H33NO10				532.21765:14943 533.221:5364 534.22436:1308	84.05152:17 84.07954:146 91.05068:18 144.10251:143 144.11317:28 146.10219:20 146.10757:32 174.13597:17 180.13812:21 192.11052:29 221.10564:28 262.11383:20 262.1286:20 263.10272:18 270.10745:18 270.134:173 271.12994:17 271.14334:17 286.53989:18 288.14218:319 288.15903:50 424.1622:17 448.16855:19 532.21527:1402								
C27H40O11_2813	0	0	0	0	0	0	0	0	0	0	0	0	1945	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_LeafStem_Pos-1714	LE_LeafStem_Pos	1945	3.29	541.2675	5.9	[M+H]+	C27H40O11	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	27	C27H40O11				541.26746:1945 542.27081:781 543.27417:193	85.0631:16 119.08743:18 133.10217:18 153.08926:48 157.10593:16 163.10789:17 170.12587:17 174.14215:19 179.11653:17 191.1385:65 199.15001:19 233.15933:76 249.06157:17 259.18353:16 275.20447:372 276.20157:35 276.21683:16 278.22266:28 279.23166:16 293.21207:61 293.22885:41 306.21143:16 363.12207:17 363.22769:22 370.16757:18 416.36624:40 419.302:20 523.22235:16 523.26593:37 539.20056:30	275.2045; C18H27O2							
C27H40O3_2246	0	0	1024	0	0	0	0	0	0	0	0	0	0	0	0	0	0	835	0	0	0	0	0	0	593	0	0	0	0	0	0	AC_Root_Pos-1501	AC_Root_Pos	1024	3.01	413.3131	7.79	[M+H]+	C27H40O3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	27	C27H40O3				413.31308:1024 414.31643:185 415.31979:21	91.50514:32 157.10788:18 161.00552:17 171.00174:18 182.12482:23 198.14059:49 210.13553:16 251.17183:19 269.19049:35 269.19894:32 270.18738:70 285.02325:17 395.3024:18 396.30786:22 413.28024:18 413.30392:20								
C27H41NO_2171	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1955	661	0	0	0	0	0	ST_LeafStem_Pos-1535	ST_LeafStem_Pos	1955	3.29	396.3258	4.89	[M+H]+	C27H41NO	no MS/MS	Formula predicted	3	Formula predicted	Formula predicted	27	C27H41NO				396.32578:1955 397.32913:1167 398.33249:296205									
C27H42O4_2245	3496	0	4527	0	0	0	0	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_Pos-1500	AC_Root_Pos	4527	3.66	413.3114	8.58	[M-H2O+H]+	C27H42O4		Formula predicted	3	Formula predicted	Formula predicted	27	C27H42O4				413.31143:4527 414.31478:1723 415.31814:217	67.0517:28 69.07197:60 81.0708:27 83.0891:16 115.07738:26 125.12223:33 138.09654:36 149.13509:18 155.08607:16 169.12091:17 171.1255:23 181.09683:23 201.16455:20 209.13168:36 210.13416:20 210.14439:24 210.15387:40 211.15916:18 225.16759:16 226.19136:17 241.18803:20 241.19835:18 251.17287:34 251.18719:30 253.15451:18 269.18082:42 269.20123:18 279.22021:18 281.22003:39 299.23248:16 327.21414:17 370.94315:22 374.68066:19 378.2843:31 396.28589:19 396.32687:21 397.29333:22 413.28033:33 413.29807:67 413.31552:232								
C28H34O14_2990	0	0	0	0	0	0	0	0	2135	0	0	0	0	0	0	0	0	1456	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2461	GM_Root_Pos	2135	3.33	595.2014	4.87	[M+H]+	C28H34O14	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	28	C28H34O14				595.20135:2135 596.2047:886 597.20806:47	83.04634:17 157.02585:17 165.05583:20 174.06921:22 191.07329:27 211.07709:20 217.08917:19 233.07437:18 266.08948:19 277.10327:19 278.11035:25 299.56992:31 313.11069:17 335.13049:21 340.11917:23 395.15988:35 413.1597:24 416.18216:20 459.17078:28 460.14481:19 487.18436:23 505.17255:18 531.17761:20 559.18683:18 595.17316:23 595.20599:174								
C28H35NO11_2874	0	0	0	0	0	0	0	0	12985	0	0	0	0	0	0	0	0	370	0	0	0	0	0	0	0	0	0	0	0	0	0	GM_Root_Pos-2406	GM_Root_Pos	12985	4.11	562.2272	3.34	[M+H]+	C28H35NO11	Not sure	Formula predicted	3	Formula predicted	Formula predicted	28	C28H35NO11				562.22717:12985 563.23052:4403 564.23388:1458	84.08244:35 126.09274:26 144.10307:283 145.10666:36 146.11131:17 150.03159:22 179.02991:17 179.06656:22 186.09354:17 201.12454:19 203.03004:17 217.08876:49 225.08858:20 230.06058:24 239.14468:26 247.05219:35 247.06776:26 277.07864:20 281.08862:17 290.19449:20 296.09076:19 296.10681:38 299.09314:51 300.77155:20 312.09335:27 353.09692:40 462.12122:24 544.21045:17 545.22211:18 560.31921:36 562.15228:19 562.22748:1836	144.1031; C7H14NO2							
C28H36N4O4_2644	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	33192	14842	0	ZM_Root_Pos-1180	ZM_Root_Pos	33192	4.52	493.2809	3.52	[M+H]+	C28H36N4O4		Formula predicted	3	Formula predicted	Formula predicted	28	C28H36N4O4				493.28088:33192 494.28423:14017 495.28759:2557	84.88343:22 91.05302:16 99.09212:16 100.06569:21 108.04924:17 112.10687:17 112.11165:22 115.05113:24 119.04035:20 119.04929:16 119.05436:21 119.25777:18 120.059:61 121.03347:34 143.11369:16 145.02605:30 146.03114:23 155.12039:294 156.10945:21 156.11613:28 160.04524:22 169.13451:36 171.14578:17 171.15373:17 191.09097:17 195.12393:22 197.1926:17 203.09538:17 209.10773:24 212.16611:34 212.17703:29 212.18776:49 214.18761:80 214.19908:93 219.08516:16 223.07155:40 224.07474:16 225.08904:18 229.19666:76 229.20808:50 237.09117:18 237.10901:20 238.1606:37 247.06476:16 247.07791:32 248.07294:28 249.52864:16 251.06866:208 251.08054:102 252.07574:17 252.08517:20 253.09329:124 254.09277:29 254.1857:36 265.08694:605 266.08875:162 267.09506:32 269.07849:83 270.08325:20 270.09378:16 274.35071:23 280.10599:16 291.04709:40 294.08151:19 308.13861:17 318.43973:17 320.13266:19 322.11374:18 322.14426:118 323.15125:20 327.43765:69 327.61203:16 330.23196:16 347.12207:18 348.16791:29 349.12216:24 350.15073:39 365.19247:18 366.15207:16 366.17902:28 373.88705:23 393.21439:16 394.20523:22 404.25452:42 407.19183:20 408.2226:60 408.27261:17 419.18991:17 419.20258:16 420.19601:20 422.20773:16 422.23108:29 423.2009:16 436.21002:23 436.2215:31 450.24646:96 450.73676:16 451.22314:16 451.25122:70 461.70755:16 464.24506:37 464.26483:33 465.245:19 466.26941:19 476.21997:46 476.25766:62 476.27795:16 477.28461:18 478.25354:32 490.67624:16 493.04053:17 493.20395:19 493.22757:45 493.28122:5913 493.33597:24								
C29H34O17_3140	0	0	0	0	0	20448	0	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_Pos-3111	GG_LeafStem_Pos	20448	4.31	655.1869	4.73	[M+H]+	C29H34O17	Formula predicted, CO2, Flavonoid-C-glycosides	Formula predicted	3	Formula predicted	Formula predicted	29	C29H34O17				655.18689:20448 656.19024:15334 657.1936:3552	78.91181:17 79.40841:18 107.04947:161 108.05915:18 127.03609:19 129.00526:20 149.02405:18 149.06207:20 185.06032:39 187.0379:20 189.04858:40 205.04253:18 205.05338:19 217.04929:40 229.04597:20 229.06419:58 229.22183:21 231.03607:21 231.07117:19 233.03806:17 235.04811:17 235.07141:24 236.06207:17 237.0318:21 241.04967:19 245.05083:18 247.06326:58 248.06714:23 257.61017:19 259.05457:80 260.06683:27 270.84995:21 271.05743:129 272.03085:17 273.07486:21 277.06592:17 282.05029:24 283.04373:18 283.05423:44 284.06296:24 285.06912:33 285.16266:17 288.06433:25 289.06287:216 290.06857:18 295.06317:35 300.09415:21 301.05179:17 301.06699:115 302.08624:30 303.0722:19 308.08328:53 311.04837:20 311.09039:59 311.9375:27 313.03989:28 313.05627:20 313.07544:48 314.07886:26 314.41818:18 315.21426:17 317.09534:17 321.03546:20 325.07401:17 327.07648:17 329.09641:17 329.11169:40 331.07928:18 332.08307:18 339.42969:20 341.09088:66 342.1001:21 343.08319:26 353.10489:86 354.09335:28 354.11069:17 358.32822:26 359.10507:48 363.05176:20 363.07108:20 365.10718:19 366.09732:21 371.10492:18 373.09064:21 374.09396:52 377.10831:133 378.08835:17 378.11462:26 380.12442:19 383.10751:167 383.13461:20 385.0593:19 389.09341:36 389.11377:22 391.08322:29 395.08185:17 395.11102:131 396.10349:22 397.09796:20 399.06155:17 401.09589:20 401.11353:18 402.12726:20 403.09103:18 407.11606:158 408.12204:34 413.09915:46 413.13358:77 414.12643:47 417.07153:18 419.10443:46 419.11923:51 420.10568:17 425.1254:36 426.10272:18 431.10272:17 431.14264:125 432.09891:28 432.11786:97 432.13989:23 433.11697:70 437.10522:19 437.12698:54 438.11652:38 439.0755:21 444.17575:22 447.09012:42 449.11313:65 449.13959:132 449.16806:39 450.11844:30 450.14966:82 450.20673:18 451.13068:20 454.32675:20 455.11002:17 455.14297:100 461.1015:19 461.12433:77 461.15375:17 479.11566:73 479.13623:123 481.12311:18 485.12494:24 497.13748:60 497.15561:45 498.12357:17 498.15909:21 499.12988:65 499.15393:20 505.14017:17 506.15308:20 517.12567:98 517.15619:37 518.13599:76 518.16156:50 519.15753:17 529.11218:29 529.14844:18 530.14813:19 532.12994:18 533.16003:18 535.13525:21 547.13037:19 547.15143:92 548.1264:17 553.12994:19 553.14923:17 565.13782:18 565.15851:29 565.17627:18 566.15619:20 571.08691:20 571.1225:23 571.14471:62 571.16779:20 572.1524:40 572.1723:25 573.14099:22 574.16949:21 583.14587:139 584.14618:17 584.16931:18 585.13855:30 585.15912:18 601.12781:90 601.14648:57 601.17767:21 602.1618:48 609.11188:18 613.42126:17 619.15521:281 619.17377:404 620.14398:50 620.18402:86 621.16656:51 637.14044:18 637.18213:494 638.07184:17 638.15326:50 638.17926:23 638.21643:19 639.18042:42 655.14038:69 655.18652:1593								
C30H18O10_2807	0	0	0	0	0	0	2072	0	0	0	1578	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-2828	GG_Root_Pos	2072	3.32	539.0987	5.73	[M+H]+	C30H18O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	30	C30H18O10				539.09869:2072 540.10204:657 541.1054:147	121.02711:54 138.02321:17 253.09148:25 254.07466:18 271.06439:18 276.07867:23 284.07193:17 331.0322:32 331.0701:48 359.05579:18 371.39594:21 373.061:25 374.07126:29 383.06708:23 401.06067:376 401.08786:24 402.05719:17 402.06992:38 402.08463:21 403.05759:22 403.09067:20 404.08521:23 407.11035:19 430.10846:18 537.32526:21 539.0675:20								
C30H22O11_2863	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10537	0	0	0	0	0	0	0	0	0	OP_Root_Pos-1972	OP_Root_Pos	10537	4.02	559.1102	3.13	[M+H]+	C30H22O11	I do not understand if it is double charged or not. If single charge, it is probably flavonoid derivatived	Formula predicted	3	Formula predicted	Formula predicted	30	C30H22O11				559.11023:10537 560.11358:3012 561.11694:494	146.03806:24 149.72795:20 163.03864:933 164.04066:118 165.04144:16 180.03255:18 216.94081:18 216.95016:21 234.97037:16 274.99792:34 276.97723:16 298.98444:18 304.00558:16 312.96857:37 317.634:16 330.98209:40 331.99646:18 345.0155:17 355.0968:48 355.11325:37 356.091:16 363.02228:50 368.06528:30 376.98224:18 379.00024:95 409.01352:62 409.03836:54 409.07938:20 410.0239:61 411.00562:16 427.01791:19 463.79034:16 558.11517:53 558.62469:24 559.10864:309								
C30H36O18_3171	0	0	0	0	0	11218	0	0	0	4368	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-3155	GG_LeafStem_Pos	11218	4.05	685.1978	4.35	[M+H]+	C30H36O18	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	30	C30H36O18				685.19775:11218 686.2011:11054 687.20446:2796	60.93991:17 75.07864:17 85.02576:18 107.0458:53 107.05318:18 108.04999:19 163.04243:23 175.03499:43 191.87254:20 193.04623:48 196.59218:17 201.09796:20 205.04758:19 213.04124:22 216.03517:23 217.05019:81 217.05939:27 222.8903:18 223.06589:18 235.05191:18 253.05186:17 254.05646:18 255.06444:17 259.02109:23 259.0571:19 265.37924:17 266.09317:20 271.0397:20 271.06244:23 274.07019:20 277.07953:17 277.79276:21 285.02786:24 287.07687:17 289.0697:44 297.07443:30 301.0672:63 302.07565:25 307.07516:22 307.08582:17 311.0094:18 312.08047:18 313.06253:18 313.07455:17 315.09879:31 317.09561:20 325.11804:17 326.03943:24 328.51508:18 329.08841:21 341.04968:18 341.10721:25 342.10794:20 342.5921:20 342.88614:46 343.06219:21 343.07965:72 343.09442:35 347.09152:20 349.08066:26 353.0954:48 353.11017:21 354.10284:64 358.10617:27 359.1134:125 361.09909:21 363.06934:27 365.09872:167 367.07318:20 367.08859:22 368.08389:18 375.05884:21 377.09082:22 383.12631:41 384.10843:49 384.13007:25 385.08093:18 385.10022:41 389.09738:19 395.10416:35 395.1167:38 395.14328:17 396.12073:69 397.84048:21 402.1008:17 405.07672:17 406.25668:27 407.06729:18 407.08771:46 407.11377:199 409.10641:17 419.10126:44 419.14713:34 425.10437:38 425.13086:58 430.07935:17 431.10962:54 431.13672:17 435.09732:34 443.09894:20 443.12405:21 447.08292:28 449.11295:65 449.13187:21 450.1123:21 450.1394:35 455.1265:18 461.13605:173 461.25085:17 462.14969:38 466.10495:18 467.14474:38 467.16403:23 468.13184:17 473.78107:26 474.13687:17 479.14062:17 479.16693:79 480.13785:20 481.14905:41 485.13126:45 485.14294:26 491.11081:19 491.14188:23 492.12436:25 492.15869:17 493.09018:19 493.11627:21 493.16223:20 499.12234:20 501.56842:17 505.14502:24 509.14786:43 510.16513:20 510.23062:17 517.1394:75 518.71478:17 527.13165:28 527.15637:17 528.14215:18 528.18097:38 529.03259:17 529.13727:43 529.16913:20 535.04785:32 535.13306:20 535.14868:27 536.12469:41 547.14545:85 548.13336:25 548.15533:26 549.15735:17 565.14233:73 565.16034:82 565.17798:17 566.14526:33 571.12537:42 571.14832:22 571.17731:22 572.07666:18 572.15588:17 577.11505:17 578.724:41 583.01434:22 583.14935:37 584.14636:27 595.14972:20 602.15717:25 613.15186:87 614.15137:19 615.15082:20 630.98456:19 631.17029:126 631.20654:31 632.19189:18 633.18115:17 636.71838:17 643.07471:24 649.07715:22 649.1264:27 649.17853:293 650.17145:55 650.18799:124 652.15582:20 656.1864:19 666.65894:17 667.18518:380 668.17517:44 668.19763:57 669.19128:44 684.25629:20 685.11298:17 685.1933:1000								
C30H37NO11_2957	0	2314	0	0	0	0	0	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_Pos-1890	AC_Leaf_Pos	2314	3.36	588.2443	4.08	[M+H]+	C30H37NO11	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	30	C30H37NO11				588.24432:2314 589.24767:457 590.25103:109	84.07975:59 145.09721:22 301.1362:18 511.22501:38 588.24127:192								
C30H43NO14_3112	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4585	0	1668	ZM_Root_Pos-1407	ZM_Root_Pos	4585	3.66	642.2805	3.27	[M+H]+	C30H43NO14	Having sinapoyl moiety	Formula predicted	3	Formula predicted	Formula predicted	30	C30H43NO14				642.28046:4585 643.28381:1544 644.28717:397	145.04951:16 149.06612:55 181.08714:88 182.09654:17 183.0921:16 191.07155:28 193.09145:41 194.03876:17 195.05869:18 209.08427:326 210.08098:16 210.08998:17 371.11987:47 371.14807:30 371.58508:21 372.15527:18 383.14423:22 401.15109:16 433.16034:16 568.77832:18 608.16815:17 642.24976:105 642.27985:432	209.0843; C11H13O4; O=CC=CC=1C=C(OC)C(O)=C(OC)C=1	181.0871	149.0661; C9H9O2; OC=1C=CC(C=C)=CC=1(OC)					
C34H40N4O8_3086	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	833	0	6705	0	0	0	0	0	0	0	0	0	0	0	0	MT_Seed_Pos-563	MT_Seed_Pos	6705	3.83	633.2935	5.67	[M+H]+	C34H40N4O8	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	34	C34H40N4O8				633.29352:6705 634.29687:2729 635.30023:371	136.07703:18 140.07019:17 205.15504:20 235.13077:17 237.18442:25 269.13611:18 271.12799:20 279.117:18 287.14877:37 294.14752:17 297.11789:37 310.11841:24 310.14365:24 313.11093:17 322.10822:25 331.12131:18 337.11786:215 338.13144:24 339.12863:53 339.13901:55 339.15195:19 356.14215:21 367.12589:21 367.14178:21 371.14603:20 371.16287:85 411.31482:19 414.3501:20 437.17407:20 439.20908:17 443.20203:19 457.31259:18 460.17499:35 461.20383:17 465.07605:22 478.20651:17 510.20544:19 524.35583:26 583.25214:17 601.24915:32 601.2757:80 602.25397:53 602.27374:22 603.29303:17 615.3468:18 618.36401:17 633.28644:369 633.3222:17 633.33777:17	337.1179; C20H19NO4							
C34H43N3O9_3098	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3546	0	571	0	0	0	0	ST_LeafStem_Pos-2329	ST_LeafStem_Pos	3546	3.55	638.3058	4.44	[M+H]+	C34H43N3O9	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	34	C34H43N3O9				638.30585:3546 639.3092:2855 640.31256:587	70.05635:17 112.11274:27 164.04898:17 222.10535:202 223.10217:30 223.13312:20 237.12846:17 251.20146:18 289.18747:17 293.17963:41 293.19705:47 320.1629:34 386.15231:20 443.67889:33 454.02771:17 456.22644:59 456.25522:163 457.22931:17 457.2562:64 462.51291:17 474.25058:38 474.26971:63 475.25156:25 475.26117:61 475.28134:18 495.20621:18 541.21161:27 543.26709:24 592.38043:17 636.26459:17 637.27399:44 637.34131:20 638.27942:96 638.31012:765	221.1054; C12H16NO3	456.2552; C30H34NO3						
C36H32O10_3075	0	0	0	0	0	0	3239	0	0	0	1223	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-3323	GG_Root_Pos	3239	3.51	625.2097	6.73	[M+H]+	C36H32O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	36	C36H32O10				625.20972:1223 626.21307:430 627.21643:194	205.08893:54 286.09137:25 288.0921:23 309.07907:18 325.05789:17 326.06006:25 327.07446:27 417.1015:27 432.10403:17 447.10785:44 590.20428:21 624.1488:25 625.18188:19								
C36H55NO13_3195	0	421	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1648	0	0	5089	0	0	0	0	0	0	0	NT_Root_Pos-2239	OS_Root_Pos	5089	3.71	710.3656	6.07	[M+H]+	C36H55NO13	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	36	C36H55NO13				710.3656:1648 711.36895:1309 712.37231:480	150.99144:29 168.9771:16 181.01924:17 198.03625:17 239.07016:16 239.07976:24 266.06287:17 267.05496:16 267.07874:17 268.08109:20 271.0661:57 287.07941:98 347.09341:20 347.10828:17 347.1347:20 365.15643:16 380.3031:27 383.12534:16 383.15497:183 384.14951:20 385.15842:284 386.14844:18 410.14514:20 479.19531:17 536.20764:18 577.27649:16 590.12054:21 594.26855:21 594.28857:17 595.27948:24 595.3017:16 675.34564:32 694.3692:20 709.37561:19 710.33179:30 710.36554:55	385.1584; C29H21O	287.0794; C12H15O8						
C36H59NO13 (isomer of 3207)_3206	827	0	0	0	0	0	0	0	684	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6170	0	0	0	0	0	0	0	OS_Root_Pos-1994	OS_Root_Pos	6170	3.79	714.402	6.43	[M+H]+	C36H59NO13	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	36	C36H59NO13				714.40198:6170 715.40533:12219 716.40869:3022	133.98152:16 140.98534:18 158.98332:16 159.00151:32 168.04355:18 170.99327:73 171.00961:16 179.0011:33 181.05457:16 183.01271:18 185.01183:55 185.01903:29 201.02211:16 210.12459:51 225.04417:17 226.03932:23 229.0303:21 229.04044:18 229.05261:16 236.05312:18 238.07506:20 239.06477:23 239.08344:16 241.0721:49 242.07008:28 243.06238:72 248.04736:19 252.06024:20 253.05846:55 255.08501:27 265.07559:21 266.06583:103 266.08017:17 267.04919:17 267.07336:389 267.09195:60 268.0574:69 268.06781:112 268.08823:121 269.02585:17 269.06891:94 269.08884:21 270.06497:18 270.07654:19 271.05035:34 271.08316:23 287.07697:21 287.08832:17 297.10788:19 304.13837:20 321.11163:16 323.15121:18 329.14795:16 331.13361:54 332.1402:22 335.12433:20 342.47125:38 348.11749:16 348.13858:37 349.13309:55 349.14807:231 349.17026:64 350.13956:52 350.16174:35 351.14453:23 362.17856:28 366.151:33 367.117:16 367.14932:185 367.16205:105 367.17743:34 369.17426:16 370.16943:19 370.1853:32 371.82132:16 371.98816:33 383.13605:16 384.17557:37 385.10864:26 385.16238:156 385.17624:103 386.15005:36 386.19022:19 387.16977:730 388.15665:115 388.18759:49 389.16183:195 430.17548:30 438.16666:17 447.18604:20 457.38318:16 464.16064:22 465.18097:27 467.18134:19 478.18793:32 478.20926:126 479.18616:16 479.20459:75 534.11694:34 556.27679:29 559.28888:24 560.22845:18 560.27045:17 577.2793:36 578.30109:17 579.30542:31 596.28186:20 596.31812:80 597.30566:50 598.30847:49 614.30048:16 638.3645:17 643.29089:16 696.37061:42 697.38507:47 713.37915:20 713.43994:16 714.39813:492 714.4295:134	387.1698; C18H27O9	267.0734; C13H15O6						
C36H59NO13 (isomer of 3206)_3207	0	840	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3767	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-2247	NT_Root_Pos	3767	3.58	714.4073	6.43	[M+H]+	C36H59NO13	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	36	C36H59NO13				714.40735:3767 715.4107:5157 716.41406:1254	167.00877:20 182.02592:17 184.02112:18 185.01425:17 197.0486:60 198.0416:18 209.02415:23 228.0408:68 237.08174:16 241.04932:17 244.03235:17 248.04677:21 266.07474:39 267.06296:90 267.07291:255 267.16586:17 268.07333:16 290.21909:34 299.11426:22 332.13568:18 333.16147:16 341.1731:21 346.13678:18 348.13937:25 349.13489:34 350.14273:57 350.15427:35 351.14844:28 359.55896:18 366.1586:23 367.1582:17 368.15189:34 368.16965:41 369.15231:63 369.17355:39 370.16196:26 371.15317:19 384.17926:21 385.15479:75 386.1727:32 387.14737:18 387.17346:354 388.17618:46 389.17377:34 450.207:25 454.15149:19 467.19556:22 478.18887:50 478.21472:41 524.29919:18 541.06818:16 542.28619:38 559.28772:17 560.28485:25 562.26923:18 596.29205:16 596.31842:18 597.27844:18 661.3678:16 679.35626:38 679.39215:16 713.38385:20 713.4035:18 714.27875:18 714.30719:16 714.36292:32 714.38324:137 714.41138:46 714.43951:28	387.1735; C29H23O	267.0729; C16H11O4						
C37H50N4O9_3184	0	0	0	0	0	0	0	0	0	0	0	0	36612	0	0	0	0	0	0	0	0	0	0	0	0	593	0	0	0	0	0	LE_LeafStem_Pos-2077	LE_LeafStem_Pos	36612	4.56	695.3638	3.72	[M+H]+	C37H50N4O9	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	37	C37H50N4O9				695.3667:36612 696.37005:29843 697.37341:6888	72.08067:31 99.09893:19 163.03513:23 165.05284:16 165.06381:36 166.05882:27 169.55769:16 221.12898:46 222.002:34 222.05743:24 222.0928:107 222.11282:1255 223.11874:202 223.12566:63 224.12137:21 227.2858:17 236.12547:78 240.13606:44 251.1418:23 276.16504:18 293.15189:21 293.18512:529 293.21176:25 294.17218:107 294.19156:108 294.20374:18 302.57132:28 339.34006:16 384.19986:17 394.45258:38 395.21597:17 397.01816:24 457.22983:129 468.22913:25 474.25046:65 474.28198:26 475.22046:27 476.26819:35 500.04337:32 513.29968:16 514.28333:62 531.29468:40 531.30573:113 531.32654:74 532.27991:18 578.9046:20 629.20251:16 677.34595:66 677.38123:38 680.26263:18 682.22583:23 693.35626:40 693.38403:16 694.33405:112 694.36658:119 694.40417:18 694.97992:16 695.26514:85 695.30487:174 695.36469:9934	457.2298	293.1851	222.1128		162.05053; C6H10O5; OCC1OCC(O)C(O)C1(O)			
C40H36O10_3160	0	0	0	0	0	0	2487	0	0	0	1272	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-3499	GG_Root_Pos	2487	3.4	677.2355	9.23	[M+H]+	C40H36O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	40	C40H36O10				677.23553:1272 678.23888:391 679.24224:347	121.02712:82 123.04176:26 187.07812:22 227.10423:20 269.0798:20 307.05194:26 323.12015:17 483.14548:41 483.1593:36 484.15894:17 485.10931:24 486.14276:18 525.08344:18 539.20483:41 540.21655:41 556.19788:30 659.25189:27 660.17151:30 660.25165:20 677.23151:20 677.25348:17								
C40H38O10_3162	0	0	0	0	0	0	4037	0	0	0	2092	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GU_Root_Pos-3517	GG_Root_Pos	4037	3.61	679.2543	8.74	[M+H]+	C40H38O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	40	C40H38O10				679.25427:2092 680.25762:976 681.26098:350	121.01733:17 121.02466:40 126.97862:18 127.5898:33 149.01842:18 205.07841:34 205.09026:125 206.06207:21 271.05612:18 308.05731:19 323.12451:38 337.15393:27 345.70483:18 363.11453:29 409.16989:21 457.15784:19 457.17514:39 461.16522:19 577.25525:32 661.26208:17 662.2464:23 679.21509:17 679.26483:72 679.29504:20								
C41H38O10_3179	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	0	0	0	GG_Root_Pos-3452	GG_Root_Pos	2112	3.32	691.2549	8.4	[M+H]+	C41H38O10	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	41	C41H38O10				691.25488:2112 692.25823:985 693.26159:780	53.25058:19 121.0321:18 137.0246:26 189.08522:17 189.09673:28 205.0882:66 206.09805:19 297.10031:28 325.08484:23 339.1102:26 353.103:17 367.11713:38 368.11667:20 368.12772:28 414.04962:30 421.12582:20 421.21848:19 469.11957:24 469.13361:17 473.1308:19 476.13361:25 485.16159:255 486.10843:20 486.12476:26 486.16754:98 487.02274:20 499.13348:20 535.18292:22 673.24988:18 674.25073:23 677.23615:34 678.25891:21 691.26068:43								
C45H68O18_3426	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1198	0	0	0	0	0	0	ST_LeafStem_Pos-2761	ST_LeafStem_Pos	1198	3.08	897.4474	4.82	[M+H]+	C45H68O18	Formula predicted probably steroidal saponins	Formula predicted	3	Formula predicted	Formula predicted	45	C45H68O18				897.44739:1198 898.45074:445 899.4541:236	103.03547:21 111.04935:17 147.06126:29 291.10468:20 381.31662:18 425.21701:17 425.26343:17 425.28119:18 443.28598:48 444.28177:18 444.30472:17 445.27585:22 476.30295:29 523.29663:22 548.33856:39 590.32996:26 607.34924:34 852.39355:21 879.44366:20 880.42474:18 884.44019:34 896.3371:21 896.71857:24 897.38849:27 897.42267:75 897.4502:59								
C45H71NO14_3382	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3802	2239	0	0	0	0	0	ST_LeafStem_Pos-2608	ST_LeafStem_Pos	3802	3.58	850.4943	4.43	[M+H]+	C45H71NO14	Formula predicted. Probably Steroidal saponins, but not sure the scafold yet.	Formula predicted	3	Formula predicted	Formula predicted	45	C45H71NO14				850.49426:3802 851.49761:2031 852.50097:504	155.08417:24 201.12737:17 203.14081:27 301.1152:18 422.78369:20 519.2182:22 802.22516:19 835.36615:21 846.65912:18 849.8623:21 850.28156:17 850.40863:21 850.46948:350 850.49768:1075 850.5462:121								
C47H34O14_3365	0	0	0	0	0	0	1739	0	0	0	1450	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-3702	GG_Root_Pos	1739	3.24	823.1965	6.99	[M+H]+	C47H34O14	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	47	C47H34O14				823.19647:1739 824.19982:762 825.20318:84	121.03171:35 122.03117:25 270.22876:20 387.05603:22 387.08569:57 388.0864:21 447.09143:24 447.11987:21 454.34:19 455.35254:19 456.09509:17 502.14359:20 535.14014:20 565.14484:59 566.14404:59 566.17334:17 566.18774:17 566.84052:19 567.12848:46 567.17853:57 568.12427:55 568.15283:23 655.21936:17 685.16095:108 685.18542:58 686.15283:41 686.17401:57 687.17249:38 688.13263:23 688.19049:20 790.45319:18 807.21198:17 807.39807:22 823.20868:19								
C5H9NO2_48	0	0	0	0	0	0	0	0	1291	0	0	0	0	0	0	0	0	0	0	0	1388	0	0	1367	0	0	0	0	0	0	0	OS_Root_Pos-36	NT_Root_Pos	1388	3.14	116.0715	3.05	[M+H]+	C5H9NO2		Formula predicted	3	Formula predicted	Formula predicted	5	C5H9NO2				116.07146:1367 117.07481:54 118.07817:197	70.06611:58 116.06673:18 116.07212:40								
C6H12OS2_329	3298	1480	1172	0	0	0	0	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_Pos-265	AC_Bulb_Pos	3298	3.52	165.0419	6.39	[M+H]+	C6H12OS2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	6	C6H12OS2				165.0419:3298 166.04525:227 167.04861:1235	73.0105:16 79.00009:17 89.00706:24 89.50721:33 107.33273:17 126.97525:17 163.10727:24 165.04199:51								
C6H12OS2_331	1293	716	620	0	0	0	0	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_Pos-267	AC_Bulb_Pos	1293	3.11	165.043	6.55	[M+H]+	C6H12OS2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	6	C6H12OS2				165.04297:1293 166.04632:134 167.04968:348	74.01983:25 104.9836:51 137.0993:32								
C7H11NO3_281	0	0	1179	0	0	0	0	0	0	0	0	2863	0	1230	438	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	LE_FruitGreen_Pos-180	LE_FruitGreen_Pos	2863	3.46	158.0819	2.96	[M+H]+	C7H11NO3		Formula predicted	3	Formula predicted	Formula predicted	7	C7H11NO3				158.08192:2863 159.08527:511 160.08863:16	72.07836:18 72.0835:32 96.9614:23 112.93724:18 131.09401:16 140.07196:75 158.08252:152								
C7H7NO3_253	0	0	2933	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	420	0	0	0	0	0	0	0	0	0	0	0	AC_Root_Pos-235	AC_Root_Pos	2933	3.47	154.051	2.27	[M+H]+	C7H7NO3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	7	C7H7NO3				154.05103:2933 155.05438:584 156.05774:156	113.02206:18 113.96761:22 136.03166:40 136.03583:16 154.03508:19 154.04433:80 154.05084:187								
C7H8N2S_242	0	0	0	0	0	0	2774	0	0	0	1941	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_Root_Pos-155	GG_Root_Pos	2774	3.44	153.0548	4.93	[M+H]+	C7H8N2S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	7	C7H8N2S				153.05479:2774 154.05814:305 155.0615:30	109.06293:22 113.96094:27 115.96553:18 121.03001:117 153.05518:59								
C7H9NO6_677	0	576	2032	0	0	0	0	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_Pos-554	AC_Root_Pos	2032	3.31	204.0514	2.15	[M+H]+	C7H9NO6	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	7	C7H9NO6				204.05144:2032 205.05479:170 206.05815:1303	71.01304:16 88.04249:45 89.02415:30 108.03921:19 108.04836:119 118.06405:36 122.02733:18 132.0464:28 140.02202:16 150.01959:33 160.05075:20 161.07257:23 168.03116:19 168.06555:20 179.0596:26 186.04027:51 188.03755:16 188.08557:43 203.03842:58								
C8H12O4_403	0	0	0	0	0	5317	0	0	0	4670	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	GG_LeafStem_Pos-237	GG_LeafStem_Pos	5317	3.73	173.0808	4.55	[M+H]+	C8H12O4	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	8	C8H12O4				173.08081:5317 174.08416:874 175.08752:215	69.06834:25 69.07274:24 70.07586:64 72.93958:28 86.98042:18 87.00942:175 105.02122:20 113.95345:20 128.96916:22 173.0834:20								
C8H16N2O3_547	0	0	0	0	0	0	0	848	2043	0	0	0	0	0	0	558	0	883	0	0	0	0	0	1563	392	0	0	0	0	0	0	GM_Root_Pos-392	GM_Root_Pos	2043	3.31	189.1227	1.76	[M+H]+	C8H16N2O3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	8	C8H16N2O3				189.12265:2043 190.126:181 191.12936:114	96.04825:17 98.05539:40 187.15073:20 189.1329:18								
C9H10O5_644	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	1197	0	392	ZM_Root_Pos-365	ZM_Root_Pos	1197	3.08	199.0625	2.86	[M+H]+	C9H10O5		Formula predicted	3	Formula predicted	Formula predicted	9	C9H10O5				199.06255:1197 200.0659:46 201.06926:40	94.96828:17 96.96409:20 112.84711:17 117.92983:18 124.04545:20 127.03415:17 140.05042:94 155.07721:18 156.07317:33 182.9702:16 184.04047:16								
C9H11NO2_357	0	0	1906	0	0	0	0	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_Pos-309	AC_Root_Pos	1906	3.28	166.0871	1.9	[M+H]+	C9H11NO2	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H11NO2				166.08714:1906 167.09049:294	120.07246:17 120.08704:30 121.08712:26 121.09779:18 128.95552:23 161.25737:16 166.08365:181 166.09509:26								
C9H11NO2_354	0	0	0	0	0	0	0	0	1555	0	0	0	0	0	0	0	0	567	0	0	1752	0	0	0	0	0	0	0	0	0	0	NT_Root_Pos-297	NT_Root_Pos	1752	3.24	166.0874	2.79	[M+H]+	C9H11NO2		Formula predicted	3	Formula predicted	Formula predicted	9	C9H11NO2				166.08742:1752 167.09077:287	79.08801:17 103.05406:18 120.0836:127 121.08643:17 139.12297:16 149.05751:17 166.0441:25 166.08191:69 166.08989:48								
C9H14N_119	5258	1282	483	0	0	0	0	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_Pos-124	AC_Bulb_Pos	5258	3.72	136.1125	2.64	[M]+	C9H14N	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H14N				136.11246:5258 137.11581:444 138.11917:36	121.08995:41 126.4529:20 136.11282:344	136.1128; C9H14N; C1=CC=C(C=C1)CCNC				15.02287; CH3; C			
C9H16O2S_543	0	0	0	441	1454	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	480	0	0	0	AT_LeafStem_Pos-173	AT_Root_Pos	1454	3.16	189.0935	3.81	[M+H]+	C9H16O2S	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H16O2S				189.09349:441 190.09684:89									
C9H16OS3_952	0	0	1873	0	0	0	0	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_Pos-782	AC_Root_Pos	1873	3.27	237.0444	6.75	[M+H]+	C9H16OS3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H16OS3				237.04437:1873 238.04772:443 239.05108:217	112.03588:32 113.03897:19 143.00429:23 145.01707:25 161.00029:20 163.02411:20 176.57864:37 186.05923:25 237.04341:94								
C9H16OS3_953	977	945	2030	0	0	0	0	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_Pos-783	AC_Root_Pos	2030	3.31	237.0444	7.05	[M+H]+	C9H16OS3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H16OS3				237.0444:2030 238.04775:290 239.05111:427	69.06781:25 97.0046:29 101.03632:26 111.03128:17 113.03917:82 113.96854:18 115.02983:17 130.04546:36 133.01254:17 142.99814:25 145.01863:29 161.00795:17 161.01578:24 163.02728:31 181.14594:22 199.01796:18 237.04442:16								
C9H17NOS_540	0	0	0	851	1050	0	0	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_Pos-253	AT_Root_Pos	1050	3.02	188.1116	2.6	[M+H]+	C9H17NOS		Formula predicted	3	Formula predicted	Formula predicted	9	C9H17NOS				188.11157:1050 189.11492:204 190.11828:117	83.06973:27 107.08497:17 188.11157:79								
C9H18OS3_975	0	0	1770	0	0	0	0	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_Pos-798	AC_Root_Pos	1770	3.25	239.0596	6.99	[M+H]+	C9H18OS3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H18OS3				239.0596:1770 240.06295:270 241.06631:386	83.08553:18 98.01859:18 122.06783:28 131.05376:22 163.02522:20 163.20973:21 201.85971:23 221.15485:71 239.05876:16								
C9H18OS3_976	0	0	2126	0	0	0	0	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_Pos-799	AC_Root_Pos	2126	3.33	239.0611	7.57	[M+H]+	C9H18OS3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H18OS3				239.06114:2126 240.06449:196 241.06785:395	85.06891:21 99.05175:37 101.04433:101 105.07532:43 109.97941:23 110.93441:19								
C9H23NO2S3_1253	4488	930	3658	0	0	0	0	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_Pos-941	AC_Bulb_Pos	4488	3.65	274.0946	1.76	[M+H]+	C9H23NO2S3	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H23NO2S3				274.09457:3658 275.09792:732 276.10128:756	74.02068:41 84.04134:20 97.02747:40 109.03042:17 109.08807:17 112.95832:17 114.06393:20 115.06195:38 126.05592:17 130.05049:16 132.07703:38 166.04782:16 168.0632:17 171.03064:26 173.99146:21 226.06592:35 226.0775:17 238.05647:24 238.07219:97 255.1116:18 255.82555:33 256.07773:40 256.08578:22 274.09161:90 274.10309:46 274.11478:30								
C9H7NO_178	0	0	0	0	1381	389	0	0	0	0	0	0	0	0	0	0	543	0	0	0	0	0	0	0	0	0	0	0	0	0	0	AT_Root_Pos-66	AT_Root_Pos	1381	3.14	146.0596	2.09	[M+H]+	C9H7NO	Formula predicted	Formula predicted	3	Formula predicted	Formula predicted	9	C9H7NO				146.0596:1381 147.06295:292 148.06631:18	144.06415:23 146.06049:99	146.0605; C9H8NO							
C9H8O2_95	1545	1657	0	534	0	1725	689	2207	2030	2377	457	1961	2291	562	1269	978	0	1423	1262	848	2701	0	1866	3466	1807	1606	3148	584	443	0	1056	NT_Root_Pos-80	OS_Root_Pos	3466	3.54	131.0496	2.34	[M+H-H2O]+	C9H8O2		Formula predicted	3	Formula predicted	Formula predicted	9	C9H8O2				131.04958:2701 132.05293:354 133.05629:54	103.05412:141 103.06407:70 112.95926:17 131.04723:17 131.05431:28								
C9H8O3_332	455	0	0	0	0	2514	0	1819	0	2248	0	962	0	556	395	911	0	0	0	425	0	0	0	0	0	0	0	0	1053	0	0	GU_LeafStem_Pos-223	GG_LeafStem_Pos	2514	3.4	165.0547	3.13	[M+H]+	C9H8O3		Formula predicted	3	Formula predicted	Formula predicted	9	C9H8O3				165.05469:2248 166.05804:434 167.0614:67	91.05404:17 92.05579:18 108.9063:20 119.04662:38 137.05865:18 147.03642:15 147.04559:106 148.05296:25 163.04518:27 165.05405:18