Value Row ID ID Alignment ID Average Rt(min) Average Mz Metabolite name Metabolite name 2 Fold change (Max / Min + 1) Fold change (Max / median) Adduct ion name Post curation result Fill % MS/MS included Formula Ontology INCHIKEY SMILES Comment Isotope tracking parent ID Isotope tracking weight number Dot product Reverse dot product Fragment presence % Spectrum reference file name MS1 isotopic spectrum MS/MS spectrum S00_1 S00_2 S00_3 S01_1 S01_2 S01_3 S02_1 S02_2 S02_3 S03_1 S03_2 S03_3 S04_1 S04_2 S04_3 S05_1 S05_2 S05_3 S06_1 S06_2 S06_3 S07_1 S07_2 S07_3 S08_1 S08_2 S08_3 S09_1 S09_2 S09_3 S10_1 S10_2 S10_3 S11_1 S11_2 S11_3 S12_1 S12_2 S12_3 S13_1 S13_2 S13_3 S14_1 S14_2 S14_3 S15_1 S15_2 S15_3 S16_1 S16_2 S16_3 S17_1 S17_2 S17_3 S18_1 S18_2 S18_3 S19_1 S19_2 S19_3 S20_1 S20_2 S20_3 S21_1 S21_2 S21_3 S22_1 S22_2 S22_3 S23_1 S23_2 S23_3 S24_1 S24_2 S24_3 R00_1 R00_2 R00_3 R01_1 R01_2 R01_3 R02_1 R02_2 R02_3 R03_1 R03_2 R03_3 R04_1 R04_2 R04_3 R05_1 R05_2 R05_3 R06_1 R06_2 R06_3 R07_1 R07_2 R07_3 R08_1 R08_2 R08_3 R09_1 R09_2 R09_3 R10_1 R10_2 R10_3 R11_1 R11_2 R11_3 R12_1 R12_2 R12_3 R13_1 R13_2 R13_3 R14_1 R14_2 R14_3 R15_1 R15_2 R15_3 R16_1 R16_2 R16_3 R17_1 R17_2 R17_3 R18_1 R18_2 R18_3 R19_1 R19_2 R19_3 R20_1 R20_2 R20_3 R21_1 R21_2 R21_3 R22_1 R22_2 R22_3 R23_1 R23_2 R23_3 R24_1 R24_2 R24_3 X420 420 Shoot_Neg_101 101 3.1 223.0605 Sinapic acid Sinapic acid 15.62315271 2.246104816 [M-H]- 0.96 TRUE C11H12O5 Hydroxycinnamic acids PCMORTLOPMLEFB-UHFFFAOYSA-N COC1=CC(C=CC(O)=O)=CC(OC)=C1O MS/MS is matched (from public library) -1 -1 898.3437 931.1782 800 Lov_5_S18_3_FDDAn 223.06038:4980 224.06373:1559 225.06709:279 121.03284:37 149.02931:16 163.03651:26 163.04428:22 164.04111:50 164.04996:89 165.01791:18 167.02373:18 193.01253:34 208.03003:58 208.04063:209 208.14992:20 209.03508:47 223.05196:185 4732 4574 5104 2622 2622 2449 1799 1512 2030 2648 2583 2824 3345 3200 3001 405 442 551 2927 2888 2954 2713 2594 1977 1928 2076 2175 3853 2812 2635 1441 1617 1416 3139 3466 3522 3887 3217 3255 2546 2630 2321 2615 2689 2945 2809 2948 2939 3436 2737 2805 3100 3177 3058 4374 6343 4980 3315 2934 3070 1533 1503 1402 2333 2000 2502 3196 2990 10106 7232 7196 7521 28274 30137 26216 X421 421 Shoot_Neg_102 102 4.34 223.0605 Sinapic acid Sinapic acid 18.22866982 2.032660663 [M-H]- 1 TRUE C11H12O5 Hydroxycinnamic acids PCMORTLOPMLEFB-UHFFFAOYSA-N COC1=CC(C=CC(O)=O)=CC(OC)=C1O -1 -1 925.2955 928.9602 909.0909 RRS_10_S13_2_FDDAn 223.06068:108938 224.06403:18868 225.06739:2704 66.00597:16 71.73994:23 89.0376:22 91.01753:19 93.03353:131 94.0435:18 95.03677:20 99.72704:28 105.0366:16 111.79502:18 117.03369:25 118.03709:21 120.15839:18 121.01501:25 121.02885:1135 121.47902:23 122.03024:40 123.03992:22 124.34232:18 134.89798:16 135.04111:133 135.04855:95 136.04465:52 137.0311:19 146.68097:20 147.04147:81 147.0518:24 148.01099:18 148.01781:18 148.05075:16 149.02467:2028 150.02733:337 163.03705:225 163.04988:36 163.96521:25 164.04742:3396 165.01459:109 165.02373:89 165.03621:37 165.05028:419 166.02437:21 166.04552:56 170.59608:25 179.04991:19 179.0712:440 179.088:20 179.09909:17 180.07854:92 181.80048:18 192.17767:20 193.0136:704 194.01245:37 207.02974:17 207.92065:22 208.03763:1569 208.05956:17 209.04066:123 209.0507:20 210.03911:39 220.70876:47 223.06059:2803 110416 109355 105185 99737 101489 98593 134430 134124 135102 69812 68689 67321 109397 105676 112526 12706 13839 11614 150346 150400 151281 79586 81976 68271 103886 112367 88032 96697 95166 106857 87702 101342 96928 104162 120854 114311 102814 102364 106800 111708 108938 112465 123691 127364 118434 102156 107064 107208 81553 87125 85378 94740 101397 96477 163598 159222 140764 191641 197971 211726 204334 208400 210431 101418 83752 92626 100884 102981 1042 485 548 740 2532 2321 2557 X422 422 Shoot_Neg_103 103 3.51 223.0605 Sinapic acid; LC-ESI-QTOF; MS2; CE Sinapic acid; LC-ESI-QTOF; MS2; CE 3.800516591 2.258856873 [M-H]- 0.1333333 TRUE C11H12O5 Hydroxycinnamic acids PCMORTLOPMLEFB-ONEGZZNKSA-N COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O MS/MS is matched (from public library) -1 -1 892.7932 915.2398 833.3333 Lov_5_S18_2_FDDAn 223.06039:9743 224.06374:1287 225.0671:278 93.03233:16 108.01667:24 121.02885:119 135.03825:22 149.02103:81 164.03658:47 164.04796:112 165.02644:26 178.06233:26 179.07036:82 193.01207:93 208.02126:57 208.04434:96 209.04323:20 223.05879:263 6688 6948 6543 8407 7830 8980 10075 9559 9311 6474 7184 6130 7767 7312 7749 8444 8486 8816 8048 8759 8312 7095 8388 8471 7390 7767 8864 10349 11309 10905 8025 6451 8111 8480 6779 8191 7879 8468 7330 9928 8292 9886 8727 7871 9970 5192 5412 5032 8868 9234 8825 8936 10985 9042 10602 9743 10677 19128 15535 15825 14570 14252 13982 7176 7531 7637 8511 10358 42279 31535 32297 31222 85306 92541 87078 X423 423 Shoot_Neg_104 104 4.73 223.0607 Sinapic acid Sinapic acid 3.801886792 2.019038076 [M-H]- 0.02666667 TRUE C11H12O5 Hydroxycinnamic acids PCMORTLOPMLEFB-UHFFFAOYSA-N COC1=CC(C=CC(O)=O)=CC(OC)=C1O MS/MS is matched (from public library) -1 -1 857.3122 529.7709 500 Bor_4_S06_3_FDDAn 223.06149:1877 224.06484:230 225.0682:37 149.02257:43 163.04535:21 164.05048:79 193.02045:19 203.8317:27 223.04678:74 223.05989:27 976 781 702 913 813 1158 917 1553 1443 717 706 916 636 886 572 587 625 681 828 1747 1877 1115 989 1028 751 804 695 951 1509 1755 609 538 558 813 772 717 981 573 529 641 753 1105 881 1378 851 1134 1141 580 1167 998 999 1370 1263 1212 853 1009 870 1535 1718 1578 1117 1312 1303 1501 1477 1585 1500 1559 470 194 235 221 1207 1071 1259 X424 424 Shoot_Neg_112 112 4.89 225.1126 Query-332_MT_Root_Neg-299 C12H18O4 15.72727273 4.052708638 [M-H]- 0.1733333 TRUE C12H18O4 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 782.9089 724.1237 600 Bur_0_S02_2_FDDAn 225.11197:1022 226.11532:191 227.11868:70 164.04852:22 181.1232:46 207.09157:20 225.1015:29 232 317 257 479 497 545 903 1022 868 384 530 489 2415 2614 2768 613 683 626 970 850 871 663 538 552 795 845 852 575 563 520 2233 2682 2514 1067 1183 1294 255 328 356 656 720 648 240 221 175 618 679 662 305 319 289 958 952 1010 768 764 859 811 952 825 1569 1329 1358 752 742 700 723 861 26130 12380 11913 9852 214 186 297 X425 425 Shoot_Neg_114 114 3.69 231.069 8-Methylsulfinyloctyl isothiocyanate 8-Methylsulfinyloctyl isothiocyanate 4.037328094 2.257414866 [M-H]- 1 TRUE C10H19NOS2 Sulfoxides BCRXKWOQVFKZAG-UHFFFAOYNA-N CS(=O)CCCCCCCCN=C=S -1 -1 879.9979 879.9979 1000 Pna_17_S20_3_FDDAn 231.06956:29899 232.07291:6004 233.07627:3379 79.95679:541 80.96195:63 81.95376:18 82.96053:16 96.78358:16 98.21769:22 231.06844:4265 13371 15452 16164 13309 14752 16607 20367 20264 19998 10022 10390 9973 20704 18501 18356 16054 15584 16632 13580 17778 18365 18527 17048 16934 15600 17159 15694 21227 19967 20394 18600 17883 17677 14037 12398 14070 10249 10664 9161 21131 20455 20714 14755 16754 16150 10356 11363 10852 14527 13843 15109 15007 13488 12098 17660 16386 18253 36990 34327 32633 29345 30984 29899 16519 18353 18092 15134 17565 5541 9307 10470 8815 10743 10675 11659 X377 377 Shoot_Neg_12 12 1.78 115.0031 L-Aspartic acid L-Aspartic acid 22.85062241 4.639427127 [M-H-NH3]- 0.5466667 TRUE C4H7NO4 Aspartic acid and derivatives CKLJMWTZIZZHCS-UHFFFAOYNA-N NC(CC(O)=O)C(O)=O MS/MS is matched (from public library) -1 -1 878.6024 878.6024 1000 Br_0_S15_1_FDDAn 115.00298:2116 116.00633:90 117.00969:105 71.01411:39 114.997:17 115.00286:18 1220 1257 1191 1888 1891 1568 2123 1950 2074 839 645 760 1207 1110 1166 1276 1243 1084 3641 2923 3050 778 828 705 4971 5507 4980 1823 1397 1417 1424 1444 1570 3838 4057 3970 1517 1366 1642 262 304 240 892 929 877 2116 2135 2251 962 924 1055 1187 1161 1468 1715 1552 1510 445 389 460 767 848 811 714 586 680 328 374 15091 6859 6721 6990 322 56 99 X426 426 Shoot_Neg_124 124 3.42 247.0605 Query-386_ZM_Leaf_Neg-145 C13H12O5 3.853348091 2.224600639 [M-H]- 1 TRUE C13H12O5 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 690.1204 902.8104 1000 Mr_0_S19_1_FDDAn 247.05989:6963 248.06324:1506 249.0666:249 93.03647:20 145.02252:43 145.03311:21 161.01093:21 161.01797:35 161.02448:38 162.02599:17 189.00729:78 189.02158:41 217.00999:206 232.03841:120 232.04788:22 233.03667:18 247.05888:258 2424 2245 2083 3136 2806 3394 3462 3344 3318 2446 2669 2227 2649 2753 2792 2958 2983 2905 3000 3201 3168 2749 3482 3287 2723 2627 3130 4120 4532 4152 2923 2391 3092 3141 2184 2857 2913 2880 2453 3531 3203 3618 3382 3180 3811 1806 2024 1985 3322 3472 3441 3184 3939 3537 2941 2757 2594 6963 5681 6413 5114 4797 4603 2699 3026 3100 3239 3601 2444 542 650 484 263 231 164 X427 427 Shoot_Neg_125 125 3.31 247.0605 Query-386_ZM_Leaf_Neg-145 C13H12O5 11.14072848 4.148581998 [M-H]- 0.4133333 TRUE C13H12O5 NA NA NA -1 -1 647.2564 846.3957 1000 C24_S12_1_FDDAn 247.06053:1921 248.06388:378 249.06724:72 131.06595:20 133.02661:24 145.03456:20 204.03584:28 217.02229:20 232.03854:38 247.05855:87 777 2245 864 1197 958 1156 2131 2033 2314 1279 1088 1228 886 811 911 1117 1230 1248 1768 1617 1525 2075 1961 2364 603 628 612 4165 3960 4192 1437 1408 1363 1045 2184 1211 1921 2032 1562 924 974 1049 2644 2448 2126 931 1062 931 1587 1622 1568 1394 1352 1196 2098 2227 2022 6729 5681 6413 4368 3978 3787 2427 2321 2397 4229 4676 8889 2456 2663 3170 373 470 427 X378 378 Shoot_Neg_14 14 1.87 117.0187 Query-26_GM_Root_Neg-16 C4H6O4 4.910569106 2.284993695 [M-H]- 0.2933333 TRUE C4H6O4 NA NA NA -1 -1 630.936 879.628 1000 Ler_S11_3_FDDAn 117.02007:1181 118.02342:24 119.02678:22 73.02761:20 73.03265:17 116.92764:21 117.01772:30 1289 1254 1009 647 712 826 1006 1071 770 582 556 563 702 638 818 1035 991 1201 1812 1546 1703 1093 1013 1196 1064 1182 1331 718 865 903 1195 1277 1127 1077 1092 1181 766 983 1012 466 446 368 595 495 636 907 844 700 464 425 584 1259 917 968 789 630 633 921 592 919 650 799 551 661 711 793 527 397 5955 3634 3752 3709 5031 4773 4602 X428 428 Shoot_Neg_140 140 8.27 265.1476 Query-443_AT_Root_Neg-234 Dodecyl hydrogen sulfate 3.498417722 2.06635514 [M-H]- 0.1333333 TRUE C12H26O4S Glucosinolates MOTZDAYCYVMXPC-UHFFFAOYSA-N O=S(=O)(O)OCCCCCCCCCCCC MS/MS spectrum is matched but RT is different -1 -1 862.644 862.6444 1000 Sha_S04_3_FDDAn 265.14807:1878 266.15142:302 267.15478:139 96.96042:20 98.96443:22 265.14084:89 631 1342 1063 744 1365 1314 862 1487 1539 903 891 1185 945 1890 1878 1123 1232 1387 951 1385 1254 1068 858 895 1754 1270 1282 1245 1120 1142 848 968 1090 839 1041 966 1263 808 793 1147 1131 1122 1058 1070 932 1014 1014 999 1210 1037 898 1114 2090 2211 2072 1162 1182 1346 753 762 1037 1404 1271 1127 1021 982 981 777 3445 2247 1831 1901 2369 2676 2638 X429 429 Shoot_Neg_141 141 8.34 265.1486 Query-443_AT_Root_Neg-234 Dodecyl hydrogen sulfate 3.498417722 2.06635514 [M-H]- 0.1066667 TRUE C12H26O4S Glucosinolates MOTZDAYCYVMXPC-UHFFFAOYSA-N O=S(=O)(O)OCCCCCCCCCCCC MS/MS spectrum is matched but RT is different -1 -1 867.404 835.3156 666.6667 Mib_22_S03_3_FDDAn 265.14825:1185 266.1516:126 267.15496:53 96.9542:17 265.14612:71 631 1342 1233 701 1365 1314 881 1547 1539 903 966 1185 945 1890 1878 1123 1232 1387 951 1385 1153 1068 858 895 1820 1270 1210 1318 1145 1142 848 1013 1090 762 1056 966 1263 801 793 1147 1131 1122 1058 1070 932 1014 1014 999 1210 1037 845 1016 2002 2211 2182 1162 1182 1346 753 762 1037 1404 1271 1155 1021 982 981 777 1776 409 1841 341 6475 15942 0 X431 431 Shoot_Neg_151 151 2.96 285.0609 Query-517_GU_Root_Neg-396 C12H14O8 48.44520548 7.423773288 [M-H]- 0.92 TRUE C12H14O8 NA NA NA -1 -1 934.6976 913.7728 384.6154 Mib_22_S03_3_FDDAn 285.06094:5390 286.06429:965 287.06765:158 108.02028:119 125.87295:18 152.01323:153 153.01273:88 153.0237:82 154.02425:17 165.02281:17 285.05954:340 9450 9899 9743 6282 6032 6588 2938 2734 2913 5499 5320 5390 18270 18742 19291 25568 25319 28292 6091 6400 6339 603 583 643 3439 3317 3252 1878 1769 1743 2132 2244 2238 20233 20570 19576 2156 2132 2016 1458 1319 1344 805 743 926 3344 3430 3538 14462 15696 14692 8216 8676 9099 13037 14170 12593 3567 3442 3085 1574 1731 1823 11852 12026 11805 23451 26033 667 681 1100 712 939 1021 1026 X432 432 Shoot_Neg_156 156 10.4 293.2116 Query-565_AT_Root_Neg-261 FA 18:2+O 47.18918919 16.95145631 [M-H]- 0.04 TRUE C18H30O3 Oxydized fatty acids HKSDVVJONLXYKL-UHFFFAOYNA-N O=C(O)CCCCCCCC=CCC=CCC1OC1(CC) -1 -1 880 810.693 500 RRS_7_S09_2_FDDAn 293.21222:1346 294.21557:432 295.21893:53 293.20447:142 86 77 79 105 100 59 134 128 134 475 599 487 91 94 47 183 151 211 127 165 90 163 101 129 90 93 110 1746 1346 1581 162 147 97 79 129 105 44 86 48 129 74 99 124 88 74 75 83 82 111 94 75 97 144 151 36 63 45 150 99 83 115 107 178 100 65 72 158 186 1642 688 870 717 1587 1287 1678 X433 433 Shoot_Neg_160 160 3.09 299.0768 Query-595_MT_Flower_Neg-538 Salicylic acid beta-D-glucoside 12.71290323 3.398878827 [M-H]- 0.9066667 TRUE C13H16O8 Phenolic glycosides TZPBMNKOLMSJPF-UHFFFAOYNA-N O=C(O)C2=CC=CC=C2(OC1OC(CO)C(O)C(O)C1(O)) -1 -1 835.3082 808.44 750 Kas_2_S17_2_FDDAn 299.07684:7179 300.08019:1285 301.08355:274 93.02819:56 93.03453:81 113.02197:34 137.02342:1401 138.02553:167 139.02789:16 192.93924:27 2355 2576 2731 670 619 637 2159 1967 2438 3237 3199 3496 966 984 995 3258 2513 3948 3529 3373 3269 2325 2654 2319 2007 2149 1724 1254 1058 1282 1461 1169 1268 1465 1913 1804 5704 5318 5491 1223 1441 1066 5186 5750 5772 3711 4028 3543 5267 5111 5625 7882 7179 7376 803 1443 1130 1255 1205 1341 2418 2300 1962 4579 3970 4094 2146 2055 408 710 663 622 436 385 420 X434 434 Shoot_Neg_163 163 2.88 299.1144 Query-596_ST_LeafStem_Neg-183 Tyrosol-Hex (Rhodioloside) 17.32954545 5.117449664 [M-H]- 0.04 TRUE C14H20O7 Alkyl benzyl hexosides ILRCGYURZSFMEG-UHFFFAOYNA-N OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2(O) -1 -1 621.3309 692.487 500 Est_1_S10_1_FDDAn 299.11386:1208 300.11721:287 301.12057:90 89.02122:17 89.02428:36 113.01865:21 113.02947:16 119.03657:18 119.04907:84 125.02174:16 137.0636:20 167.06516:20 179.06438:18 243.06836:22 342 415 431 147 164 171 345 207 351 187 228 201 239 353 274 294 364 427 208 227 205 556 636 441 719 706 703 363 333 258 1208 1525 1297 535 472 568 251 166 187 614 606 701 452 631 381 322 251 301 87 161 141 136 143 133 298 288 259 372 438 401 492 402 458 265 293 254 174 148 218 206 145 189 212 217 225 X435 435 Shoot_Neg_171 171 1.54 306.0757 Glutathione Glutathione 263.7307692 3.672737011 [M-H]- 0.24 TRUE C10H17N3O6S Peptides RWSXRVCMGQZWBV-WDSKDSINSA-N N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=O)C(O)=O MS/MS is matched (from public library) -1 -1 716.3596 529.7328 211.5385 Ler_S11_2_FDDAn 306.07547:6429 307.07882:1184 308.08218:365 74.02626:31 99.04954:25 99.05706:25 128.03494:78 143.04292:209 144.0484:30 153.06516:16 161.02449:33 162.00932:25 166.10033:18 177.04077:20 179.04298:51 204.9715:18 254.08722:26 272.08841:58 288.05957:20 306.07468:106 2274 2345 2086 2199 2081 2108 1003 1031 902 58 63 59 3160 3075 3225 73 44 58 419 387 421 47 25 48 3187 2858 2849 1168 1011 911 6373 6617 6213 6857 6429 6347 2000 1867 1846 2220 2067 2202 85 70 73 4652 4790 4696 2967 2842 3007 332 379 323 49 26 42 878 970 944 307 207 236 1209 1173 1247 2540 2486 303 377 351 296 205 244 221 X436 436 Shoot_Neg_178 178 9.01 309.2069 Query-636_AT_LeafStem_Neg-358 FA 18:4+2O 7.15952381 2.839471199 [M-H]- 0.52 TRUE C18H30O4 Oxydized fatty acids FLJRXICXLUZYBE-UHFFFAOYNA-N O=C(O)CCCCCCCC=CCC(OO)C=CC=CCC -1 -1 996.1829 882.2353 666.6667 Ts_1_S07_3_FDDAn 309.20721:1760 310.21056:413 311.21392:94 247.20348:19 291.19235:45 292.19659:20 309.20178:140 1051 1059 935 1627 1667 1598 1776 1681 1445 2100 1894 1854 1471 1716 1548 2136 2204 2111 3007 2915 2268 1586 1524 1760 975 1030 994 1067 1251 1145 688 556 650 640 701 578 506 444 419 557 776 588 1032 1057 1022 565 608 550 832 685 873 1451 1534 1599 703 796 783 2388 2718 2243 1994 2077 1952 1182 1115 1228 766 854 32204 34961 33623 34637 23991 21752 23669 X437 437 Shoot_Neg_180 180 2.65 315.0713 Query-666_GU_Root_Neg-548 CPD-12665 107.6808511 15.33636364 [M-H]- 0.1466667 TRUE C13H16O9 Phenolic glycosides CBTFERBMQQAROP-UHFFFAOYNA-N O=C(O)C=2C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2(O) -1 -1 840.9451 885.7424 1000 Bla_1_S14_3_FDDAn 315.07156:3684 316.07491:814 317.07827:357 108.0151:31 108.01959:16 109.02453:63 127.883:28 128.87393:16 152.01501:141 153.01857:221 315.05463:51 315.06824:72 79 87 121 86 56 76 2100 2012 2059 419 516 1805 168 127 77 46 120 173 258 349 306 305 322 297 129 216 209 786 494 501 260 210 191 189 171 143 922 948 857 501 646 499 3612 3672 3684 2306 2446 2580 148 172 178 5061 4894 4987 114 75 80 379 437 445 718 707 699 288 312 366 698 533 61396 55340 53072 60059 71214 71461 71203 X438 438 Shoot_Neg_181 181 2.51 315.0716 Query-665_OS_LeafStem_Neg-224 gentesic acid 5-O-glucoside 104.1391586 1.924696453 [M-H]- 0.8 TRUE C13H16O9 Phenolic glycosides CBTFERBMQQAROP-UHFFFAOYNA-N O=C(O)C2=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=C2(O) -1 -1 939.153 976.1177 857.1429 RRS_10_S13_1_FDDAn 315.07101:23555 316.07436:3607 317.07772:746 51.26799:19 77.40604:27 101.93378:17 108.02065:390 109.03025:124 113.02131:17 124.03477:29 133.02898:26 133.0345:17 152.01044:650 153.01541:233 153.05389:21 156.96654:19 163.04465:25 221.74425:33 225.0437:27 315.0246:21 315.07043:1201 1059 939 1020 308 373 367 17347 17793 17551 23756 24033 24205 2932 3233 3157 1040 983 1032 16886 17280 17120 17789 15969 16719 10883 10804 10710 25206 23554 24590 16327 15242 14381 1648 1497 1590 31615 30459 32179 23555 23622 24238 30344 30391 29724 19892 19763 19528 825 843 718 1663 1771 1586 898 1080 948 19027 22631 18158 26958 28663 27526 944 657 658 4613 4963 10023 4122 4017 3858 3689 3398 3663 X439 439 Shoot_Neg_187 187 2.86 323.1341 Query-687_GG_Root_Neg-586 C13H24O9 26.94122449 3.00683309 [M-H]- 1 TRUE C13H24O9 NA NA NA -1 -1 803.8494 823.1671 714.2857 RRS_10_S13_2_FDDAn 323.13434:15647 324.13769:3023 325.14105:633 59.01716:59 60.01611:30 71.01456:27 73.02457:20 85.50857:16 89.02673:93 101.02257:116 101.03142:26 113.01287:27 113.02015:96 113.02603:58 119.03049:72 119.03689:73 131.03842:17 143.03424:25 149.03926:16 161.04993:29 161.28743:18 323.1337:1017 16058 16085 16027 14697 16303 17446 5098 5125 5678 1877 1797 2075 20896 21092 20640 17609 17412 17905 2095 2157 2004 5797 5851 5741 6788 6623 6703 16340 14935 15054 13977 14908 14557 16105 16571 16667 7449 8861 8633 16016 15647 15364 4922 4961 4305 6573 6401 6595 11034 10584 10976 1319 1224 1296 10157 9814 9390 31929 33003 31521 14807 15062 14317 15520 15538 15893 18149 18017 1288 426 568 611 203 248 235 X381 381 Shoot_Neg_19 19 2.41 122.0237 NICOTINIC ACID NICOTINIC ACID 13.33098592 3.321052632 [M-H]- 0.12 TRUE C6H5NO2 Pyridinecarboxylic acids PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)C1=CN=CC=C1 MS/MS is matched (from public library) -1 -1 864.8423 864.8424 1000 Bor_4_S06_3_FDDAn 122.02392:1872 123.02727:198 124.03063:36 78.034:99 122.02313:21 1245 1314 1316 306 232 227 596 588 505 506 491 460 255 172 236 141 179 227 1879 1893 1872 345 307 308 517 513 570 584 488 591 674 627 657 560 681 635 224 275 275 184 190 176 463 484 368 632 699 631 836 774 711 221 258 298 1435 1478 1460 836 768 755 911 897 900 637 607 605 614 704 488 189 235 282 594 423 654 X440 440 Shoot_Neg_192 192 3.02 327.1081 Query-705_LE_Ripe_Neg-345 Dihydromelilotoside 9.913419913 2.271825397 [M-H]- 0.5066667 TRUE C15H20O8 Coumaric acid and derivatives-dihydro type FXEOLMWSBWXMSF-UHFFFAOYNA-N O=C(O)CCC2=CC=CC=C2(OC1OC(CO)C(O)C(O)C1(O)) -1 -1 815.9189 884.1917 750 Fei_0_S05_3_FDDAn 327.10464:1033 328.10799:250 329.11135:22 125.01498:22 125.02408:22 161.03885:16 165.0578:217 166.06592:17 837 847 815 1263 1069 1230 1652 1725 1427 780 643 804 678 613 694 1186 1092 1033 791 1011 696 362 315 359 284 252 230 1255 1448 1342 568 611 631 443 449 614 455 469 470 1050 1008 1015 1073 1113 1029 621 622 562 1079 1021 1080 869 1030 821 1313 1036 1279 1897 2290 2228 1919 1967 1781 1315 1191 1263 1624 1476 1537 885 737 773 970 948 1100 X441 441 Shoot_Neg_193 193 2.47 329.0865 Query-731_AC_Root_Neg-406 NA 14.75 4.897233202 [M-H]- 0.04 TRUE C16H14N2O6 NA NA NA -1 -1 914.687 706.3765 583.3333 Pna_17_S20_2_FDDAn 329.08716:1239 330.09051:222 331.09387:203 108.02353:18 123.04456:43 124.05088:17 151.03874:23 152.00813:20 152.01451:16 153.01604:16 167.03458:228 168.03828:30 246 317 269 232 200 143 174 144 99 230 293 329 187 160 234 557 638 543 231 141 136 158 130 117 185 162 185 321 369 392 253 343 258 592 555 462 234 188 205 249 291 286 150 120 133 83 115 171 203 287 239 166 103 119 800 637 640 349 373 354 1161 1239 1046 808 752 942 420 345 2224 263 493 541 5483 6090 6206 X442 442 Shoot_Neg_195 195 1.81 330.0454 Query-743_MT_Flower_Neg-712 NA 29.99065421 5.684676705 [M-H]- 0.5333334 TRUE C12H14NO8P NA NA NA -1 -1 860.6884 888.1229 600 Fei_0_S05_1_FDDAn 330.04736:1152 331.05071:152 332.05407:57 138.01782:25 186.04268:24 198.04279:17 270.02396:26 330.04614:121 4950 5153 5104 1008 823 1005 1091 1203 949 1123 1104 1210 1298 1172 1481 1152 1278 1133 5587 4707 4947 3980 4276 3772 6319 6418 6239 949 963 918 1836 1889 1761 2494 3042 2650 1138 1117 1304 406 546 446 1281 1270 1149 533 617 614 1545 1401 1350 378 463 508 265 213 236 1762 1530 1871 659 606 591 1060 1129 1009 393 447 1231 488 480 467 840 885 1163 X443 443 Shoot_Neg_196 196 2.42 338.0875 Query-770_AT_Root_Neg-388 6-hydroxyindole-3-carboxylic acid beta-D-glucopyranosyl ester 17.55244755 2.448780488 [M-H]- 0.8666667 TRUE C15H17NO8 Indole and derivatives VZZSVZUINKFSIE-UHFFFAOYNA-N O=C(OC1OC(CO)C(O)C(O)C1(O))C3=CNC2=CC(O)=CC=C23 -1 -1 930.3387 887.001 666.6667 Kas_2_S17_1_FDDAn 338.08774:4010 339.09109:716 340.09445:100 131.03654:38 132.04417:171 145.06256:16 175.02753:54 176.03316:351 176.10567:24 177.02788:25 338.07751:37 2290 2165 2254 1090 1016 1055 4683 4778 5020 1688 1814 1706 712 805 968 4726 5010 4345 1221 1388 1331 3492 3512 3152 2671 2730 2881 1774 1623 1838 1311 1070 1251 1088 880 1023 2873 2875 3064 2571 2622 2455 2300 2266 2157 2050 2030 2042 3859 3943 3992 4010 4308 4099 2956 2765 2785 2119 1960 2020 1205 1336 1526 1973 2028 2295 2083 2023 1868 2554 2368 2425 3012 3635 3797 X444 444 Shoot_Neg_198 198 4.35 339.0714 Query-773_AT_LeafStem_Neg-470 Sinapoyl malate 49.25429326 2.649058615 [M-H]- 1 TRUE C15H16O9 Sinapinic acid and derivatives DUDGAPSRYCQPBG-UHFFFAOYNA-N O=C(OC(C(=O)O)CC(=O)O)C=CC=1C=C(OC)C(O)=C(OC)C=1 -1 -1 962.0405 961.7142 1000 Got_7_S16_3_FDDAn 339.07199:21058 340.07534:4751 341.0787:948 71.01443:147 86.79732:34 89.03358:18 93.02906:25 93.40405:23 100.15346:21 102.85072:17 104.01929:22 115.00289:320 119.05176:24 121.02373:144 121.02916:124 122.03838:16 132.02588:38 133.00957:87 133.01443:223 135.04297:21 135.04906:21 141.53975:17 146.0336:25 147.04562:142 149.0235:1876 149.44521:17 149.7962:20 150.0179:35 150.03006:99 151.27869:35 163.03342:64 163.04092:29 164.03014:16 164.04755:1794 164.06192:55 165.02165:45 165.04565:152 165.05203:116 165.11481:21 166.03017:25 166.05029:33 179.07147:143 179.08015:45 181.27383:31 193.00508:17 193.01357:51 206.09081:17 208.03465:265 220.79291:18 222.05478:47 223.06059:7748 223.12096:42 223.2018:17 223.65503:16 224.064:876 225.03856:30 225.05489:44 225.06657:77 226.07318:42 252.96817:21 263.10602:16 294.1795:24 30384 31618 31047 24851 25134 24958 42710 43582 42349 15518 14206 14535 29805 29862 30569 1613 1772 1513 44744 45532 44132 17981 18193 15606 29553 30855 23260 25432 24001 24536 22251 26886 25711 28222 34599 32908 28217 26270 27981 31534 31268 31906 36676 37618 33968 27180 28693 27918 21119 23984 21058 25575 25273 25076 51042 51014 44273 69239 70477 73181 72090 72342 74571 26051 21325 23327 27730 27868 5194 3156 3456 3541 4061 3554 3474 X382 382 Shoot_Neg_20 20 2.08 122.024 Niacin (Nicotinic acid) Niacin (Nicotinic acid) 14.28735632 5.179166667 [M-H]- 0.04 TRUE C6H5NO2 Pyridinecarboxylic acids PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)C1=CN=CC=C1 MS/MS is matched (from public library) -1 -1 880 752.8564 500 Bor_4_S06_3_FDDAn 122.02417:1224 123.02752:78 124.03088:43 78.03498:60 266 324 234 129 90 87 199 209 263 325 256 242 86 102 127 932 784 812 1189 1243 1224 130 156 189 198 199 215 352 324 316 201 250 238 343 409 458 283 251 218 110 94 116 168 240 185 251 239 220 435 390 483 132 135 143 201 231 194 596 668 665 176 208 184 238 250 325 207 195 3657 4773 3905 4786 6841 5655 6263 X445 445 Shoot_Neg_216 216 1.8 358.0268 2-Propenyl glucosinolate 2-Propenyl glucosinolate 81623.7 3.948132921 [M-H]- 0.8 TRUE C10H17NO9S2 Alkylglucosinolates PHZOWSSBXJXFOR-UHFFFAOYNA-N OCC1OC(SC(CC=C)=NOS(O)(=O)=O)C(O)C(O)C1O -1 -1 962.8696 946.7196 882.353 Mr_0_S19_2_FDDAn 358.02701:816237 359.03036:132126 360.03372:102607 53.35318:29 54.69944:16 55.01799:16 59.01391:88 61.81897:49 64.96947:16 71.00529:56 71.01286:187 73.03088:27 73.99688:16 74.99036:4248 75.01162:16 75.56793:19 75.9893:40 75.9955:64 76.98549:223 79.49204:19 79.95602:1171 80.9647:383 81.95683:21 82.02959:20 82.95649:44 85.01052:16 85.02913:621 85.05767:30 87.0108:21 88.78316:16 89.02511:108 89.0434:21 90.98914:39 95.25846:17 95.95172:6980 96.25061:17 96.33958:18 96.40933:16 96.77871:20 96.7838:16 96.95923:19243 96.98768:50 97.00119:23 97.02769:95 97.04201:16 97.07824:21 97.5146:17 97.94013:49 97.94836:346 97.96202:258 97.99475:20 98.95583:569 98.96559:52 99.01101:27 99.02534:16 100.5847:17 100.95781:30 101.00316:20 101.024:595 101.17707:28 101.38333:16 102.02145:17 102.75882:18 103.10026:23 104.99947:24 105.95785:71 107.03365:20 109.02605:20 111.02317:16 111.93151:40 113.02502:82 116.01714:3442 116.09795:17 116.99838:21 117.01163:52 117.01823:261 118.01148:96 118.02538:21 119.03462:571 119.8196:17 120.04163:17 122.10623:17 123.01206:33 124.52853:36 127.92383:295 128.59967:18 128.9296:176 128.93738:28 129.00542:18 130.92346:18 131.03314:58 134.9749:256 136.9695:21 136.98805:41 137.96062:37 138.96783:370 139.96651:18 139.97441:18 143.03305:18 143.15984:24 145.05025:549 146.05888:19 150.96611:36 152.98618:16 153.93251:20 154.94319:22 156.17581:25 161.9855:1865 162.82837:21 162.99063:34 163.05499:72 163.06535:70 163.29588:17 163.9818:42 163.99365:18 164.96716:522 164.97438:156 165.06741:16 165.97124:23 166.95435:17 166.96446:45 166.98099:24 167.9632:24 168.97646:77 168.98708:78 169.07576:17 173.76018:18 178.06689:17 179.05458:25 179.9933:388 180.00851:24 180.31168:18 180.66432:20 181.85585:27 181.98137:35 181.99471:18 182.12596:21 182.14996:26 186.79958:18 187.3844:20 192.00479:18 193.39012:44 193.70206:16 194.96376:42 194.97467:41 195.03172:1494 195.97473:141 196.03363:106 196.04547:23 196.98088:67 197.02307:162 197.03845:63 198.03491:45 198.97711:16 198.99207:175 200.49779:18 200.97876:26 201.46025:18 204.1136:20 204.14688:21 205.63536:30 212.62132:38 212.85152:25 215.46228:16 218.59856:29 219.01566:34 220.02765:20 225.27078:16 227.01988:83 227.02805:29 227.4454:31 228.01428:41 229.01805:30 237.25616:16 237.97572:17 240.98067:16 241.00072:1873 241.99669:38 242.00618:140 242.99681:95 243.01138:100 253.69778:16 258.97455:28 259.01251:2585 259.03073:78 259.16263:25 260.01544:176 260.99918:24 261.01266:135 264.8349:19 265.11984:24 274.02148:83 274.96344:37 274.99054:637 275.00378:90 275.99088:41 276.98044:23 276.99286:106 277.01642:20 278.07263:165 278.14136:16 280.07498:60 286.97266:17 294.10196:21 302.65302:17 303.91589:30 311.02365:26 318.06372:17 318.14648:26 323.36264:33 331.72229:34 336.32355:37 347.01593:16 351.96014:43 357.71964:16 357.95987:16 358.02631:45300 20 14 41 264922 278487 288342 202266 206812 206740 91965 91067 91682 200997 182028 198822 291954 304836 266222 863 996 978 9 21 42 584 610 520 375090 351212 337332 24 18 53 1306 1039 1171 45438 45486 46386 477092 476840 509759 54909 53956 55938 42410 41929 40292 242633 243891 224892 231766 234181 240019 352044 373589 369975 783876 816237 794170 713751 727103 717756 245094 251926 242063 415582 412183 9974 6511 6098 6352 6102 6725 6253 X446 446 Shoot_Neg_220 220 2.63 359.0975 Query-868_MT_RipePod_Neg-280 Syringic acid beta-glucopyranosyl ester 11.6728281 5.847222222 [M-H]- 0.6133333 TRUE C15H20O10 Phenolic glycosides CIYLTHWUJCCASO-UHFFFAOYNA-N O=C(OC1OC(CO)C(O)C(O)C1(O))C=2C=C(OC)C(O)=C(OC)C=2 -1 -1 902.0822 811.7774 636.3636 RRS_7_S09_3_FDDAn 359.09711:1219 360.10046:258 361.10382:128 96.95621:29 99.00346:23 138.0331:27 151.04033:37 153.05299:36 166.99667:24 182.01912:57 197.04898:173 198.04982:49 1047 883 1159 921 825 816 1121 1018 985 1688 1468 1682 722 816 705 2099 1952 2236 1074 857 905 614 561 591 1006 1000 1044 1422 1038 1219 964 744 797 1080 1253 1352 1370 1074 1117 1497 1616 1594 1180 1216 1145 544 540 607 1649 1405 1700 831 909 1019 955 1178 1170 1210 1142 916 6315 6204 6029 2254 1798 1979 761 957 192 383 202 350 412 528 467 X448 448 Shoot_Neg_244 244 3.43 385.1136 Query-953_ZM_Root_Neg-351 1-O-Sinapoylglucose-isomer A 4.696636323 2.381049451 [M-H]- 1 TRUE C17H22O10 Sinapinic acid and derivatives XRKBRPFTFKKHEF-UHFFFAOYNA-N O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=C(OC)C(O)=C(OC)C=2 -1 -1 908.7042 926.1323 941.1765 Ts_1_S07_2_FDDAn 385.11356:87896 386.11691:27709 387.12027:4840 59.0139:98 71.01175:42 85.0315:33 89.02496:53 95.00989:28 95.43761:16 101.02522:37 113.02336:68 119.01163:155 119.03232:45 125.0254:27 129.11221:18 131.02928:21 134.03595:17 135.04556:16 136.24565:17 143.032:53 146.03535:20 147.00691:223 147.0407:16 148.01477:38 149.02234:141 149.03958:17 150.03185:23 164.01437:20 164.04675:374 165.04767:60 175.00392:1017 176.00374:166 176.0179:27 176.82591:25 178.06116:23 179.06174:63 179.06889:37 179.07979:47 180.88838:16 189.01962:38 190.02612:3561 190.30998:22 191.02968:548 192.03021:50 192.03992:40 192.07286:24 193.00534:20 195.05727:21 195.48578:25 203.03815:16 205.0497:8571 205.09294:34 205.13925:16 206.02486:25 206.05531:1217 206.58186:37 206.99721:16 207.05457:49 207.41331:25 208.13351:17 209.03891:17 217.01721:55 219.06467:18 221.07886:95 222.09177:52 223.0592:1845 223.08833:38 224.06375:176 227.74445:16 229.43567:16 232.02428:16 232.03944:33 233.07069:19 233.08047:50 234.04274:24 234.63057:24 237.07797:44 240.26456:17 247.05931:710 247.08133:17 248.05998:56 248.07204:22 249.06465:57 251.1001:20 264.08115:16 265.06766:170 266.07367:58 267.07446:29 277.06259:41 286.67398:33 287.10681:57 289.07349:37 295.06635:36 295.07852:113 296.08997:18 325.08447:114 325.09979:37 326.10547:34 327.08737:17 367.10196:17 385.11221:2500 78134 87805 72790 100412 97444 108292 120545 116411 121224 60422 66886 59902 94099 86736 93270 114967 111914 113773 86393 97727 80931 82901 87896 72802 95274 104322 104750 115484 113448 105750 83471 79826 82709 91501 85580 86413 93662 89973 90964 122756 96945 125091 90806 96641 96732 48993 51842 56563 102897 100601 106078 115276 125721 118974 77001 76552 79815 230107 218229 194556 172578 171238 168695 69007 72674 74428 117435 117145 1896 1581 1937 1385 1061 1190 1152 X449 449 Shoot_Neg_246 246 3.55 385.1149 Query-955_LE_LeafStem_Neg-551 1-O-Sinapoylglucose-isomer B 44.21415771 18.36360253 [M-H]- 0.1333333 TRUE C17H22O10 Sinapinic acid and derivatives XRKBRPFTFKKHEF-UHFFFAOYNA-N O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=C(OC)C(O)=C(OC)C=2 -1 -1 635.9398 590.1069 588.2353 RRS_7_S09_3_FDDAn 385.11475:31911 386.1181:2929 387.12146:649 71.01332:16 89.02189:58 89.02717:79 89.49414:22 97.78177:24 107.18151:18 113.01962:46 113.02761:23 119.0122:66 119.0337:73 133.03192:17 135.05255:25 147.00679:42 149.02295:121 150.02586:16 159.04875:23 159.46545:24 164.04802:203 165.01711:22 165.05682:17 175.00314:488 176.00909:33 179.07536:38 180.0677:16 182.25192:27 189.02689:17 189.13058:29 190.02466:1857 191.01773:37 191.03073:253 191.04193:40 192.02681:49 193.03856:19 194.03934:22 201.46425:16 203.03149:38 205.04936:3926 205.09366:18 205.59024:17 206.0527:550 206.0811:21 207.0555:54 207.06505:30 218.05147:29 221.07573:142 223.06088:1022 224.06056:73 224.06822:80 225.06866:109 232.03392:31 233.05127:24 237.06407:31 247.06216:317 247.08292:21 248.06918:77 249.05965:30 250.05099:44 251.09222:20 262.04373:17 265.07013:94 266.08426:19 277.07034:21 289.07761:17 295.07257:54 325.08627:53 326.09052:35 368.11111:37 370.08694:21 385.11127:1284 7955 1671 1478 2546 2694 2804 3374 3099 3070 1115 22014 1880 29941 2255 2237 2315 2252 2156 2468 2343 2376 1726 1658 1967 1950 1906 1507 3446 3374 31911 2074 1822 2354 28125 2687 2522 21206 2769 10007 3499 2957 3071 1896 2268 1872 1323 20889 13801 2584 2634 3135 3225 30014 3124 1671 1670 1804 11999 10588 8145 4557 7435 49343 1603 1785 1665 2646 3518 1164 928 1082 938 937 797 797 X383 383 Shoot_Neg_25 25 1.95 130.0866 Query-48_MT_LeafStem_Neg-28 C6H13NO2 4.817039106 2.121156212 [M-H]- 0.8266667 TRUE C6H13NO2 NA NA NA -1 -1 968.3933 861.9667 500 Bla_1_S14_3_FDDAn 130.088:1128 131.09135:69 132.09471:0 115.00385:18 130.08641:107 821 715 776 916 791 811 1115 1137 1059 758 726 908 1135 1241 1108 974 1018 929 1141 1286 1267 1275 1407 1161 1447 1046 1255 1379 1402 1323 3195 3004 2902 2669 2982 2899 1787 1764 1741 2497 2219 2283 1313 1266 1128 1848 2034 1994 1626 1609 1636 1093 932 1008 1848 1674 1841 2458 2243 1998 3245 3322 3449 2670 2598 2811 2304 2396 90 211 158 246 250 169 236 X450 450 Shoot_Neg_256 256 2.97 387.1292 Query-963_AT_Root_Neg-439 Coniferin 49.84848485 3.097928437 [M-H]- 0.5066667 TRUE C16H24N2O7S Phenolic glycosides-coniferyl alcohol SFLMUHDGSQZDOW-UHFFFAOYNA-N OCC=CC2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=C2 -1 -1 714.2318 566.7809 600 T540_S21_1_FDDAn 387.12823:1216 388.13158:355 389.13494:139 179.07356:54 180.06285:16 207.95636:21 341.11484:46 1611 1624 1555 2052 1704 2137 2390 2126 2351 729 642 749 87 65 123 1331 1332 1058 2786 2700 2736 977 927 936 1245 1264 1256 3290 3006 3264 482 563 558 525 595 597 1460 1404 1333 978 1062 956 838 916 912 690 679 560 972 907 911 1687 1778 2041 688 737 487 1967 2336 1846 1222 1218 1550 1216 1123 1294 635 697 110 285 142 276 366 304 350 X451 451 Shoot_Neg_258 258 3.3 387.1659 Query-966_LE_FruitGreen_Neg-350 12:4+3O fatty acyl hexoside (7-Epi-12-hydroxyjasmonic acid glucoside) 376.7142857 4.273905997 [M-H]- 0.1333333 TRUE C18H28O9 Fatty acyl hexosides-jasmonic acid JFDNMLUPLXZXGV-UHFFFAOYNA-N O=C(O)CC2CCC(=O)C2(CC=CCCOC1OC(CO)C(O)C(O)C1(O)) -1 -1 590.0604 821.2181 333.3333 Lov_5_S18_2_FDDAn 387.16785:2137 388.1712:653 389.17456:123 59.01227:20 71.01311:25 95.94305:28 96.96291:17 101.02177:18 147.11417:23 163.11281:47 164.11755:71 182.90933:17 224.06331:17 232.04285:18 238.12064:28 247.05415:25 248.07068:33 386.11096:25 387.16516:309 857 957 879 1601 1602 1410 1002 832 899 841 829 878 14 22 6 1027 1077 974 263 179 213 768 893 850 542 460 433 1649 1455 1658 532 481 569 684 730 617 715 690 564 382 343 385 267 357 305 190 251 196 1337 1212 1230 452 463 429 2637 2137 2092 895 1007 981 299 386 269 476 308 341 865 859 2376 1905 1931 1825 1417 1577 1253 X452 452 Shoot_Neg_260 260 1.8 388.0374 (2S)-2-Hydroxy-3-butenyl-glucosinolate (2S)-2-Hydroxy-3-butenyl-glucosinolate 34635 1089.150943 [M-H]- 0.4 TRUE C11H19NO10S2 Alkylglucosinolates MYHSVHWQEVDFQT-UHFFFAOYNA-N OCC1OC(SC(CC(O)C=C)=NOS(O)(=O)=O)C(O)C(O)C1O -1 -1 937.7604 913.1195 909.0909 UKNW06_460_S23_2_FDDAn 388.03729:162656 389.04064:35518 390.044:28355 57.03389:39 71.00727:17 71.01415:17 71.01768:54 72.03444:30 74.9911:866 75.99185:39 75.99556:17 76.9865:85 77.98915:27 79.9577:291 80.96323:38 85.0298:95 89.99703:34 90.00172:108 91.00919:18 95.95155:912 96.95912:3924 97.39931:16 97.6703:16 97.94598:54 97.9543:22 97.96219:34 98.13148:20 98.96149:182 98.97372:28 100.02069:22 100.85376:16 101.02588:73 103.0067:23 105.95661:16 113.03065:38 119.03648:98 120.0397:20 127.92247:62 128.93211:106 129.02028:49 129.92792:16 131.03215:16 133.37094:17 134.01265:45 135.96895:488 137.96587:32 138.95628:25 138.96931:212 139.1188:18 145.0508:70 146.01987:49 146.02745:250 146.03775:36 153.98413:43 161.66733:29 163.06007:59 164.98145:16 164.99255:27 165.99036:20 168.98589:17 182.76402:24 183.85202:29 187.84413:17 191.67743:25 191.99712:89 193.989:21 194.28004:27 194.97906:24 195.03297:407 195.04643:42 196.03615:25 197.03484:21 198.98421:20 206.87065:17 209.9937:24 210.00806:133 222.30156:20 225.98906:17 229.64955:28 240.99593:41 241.01105:17 242.01694:17 253.59273:27 258.98563:20 258.99524:30 259.01407:376 261.01721:30 274.96188:19 274.98141:209 274.99963:43 275.83218:44 276.98984:46 284.10703:20 301.00061:48 308.07486:17 308.0878:61 309.08316:18 324.83087:17 332.01294:171 332.99948:17 333.01828:45 334.02069:16 344.89111:38 345.5896:34 350.99478:27 360.38013:37 385.72141:26 386.51035:16 387.01361:19 388.03644:11513 17 20 26 135 159 119 47080 46583 46586 90917 90106 88427 127 141 175 107 91 91 12 6 23 21 11 18 13 33 24 91 89 83 16 11 11 102 89 122 5649 5838 5791 1266 1373 1289 83074 85569 86520 99916 97403 96945 144 132 151 3953 4058 4272 10 8 4 1122 1142 1384 2260 2151 1994 24 10 20 238 197 3750 2613 2753 2568 1981 1675 2118 X453 453 Shoot_Neg_264 264 4.26 389.1228 Query-972_AT_Root_Neg-444 C20H22O8 24.26086957 2.496644295 [M-H]- 0.7466667 TRUE C20H22O8 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 423.6582 703.1175 800 Lov_5_S18_3_FDDAn 389.12292:2274 390.12627:575 391.12963:86 134.02762:21 134.03773:21 165.05205:20 165.06389:22 193.03706:19 193.05383:120 194.05473:17 196.0627:22 282.09021:25 341.0907:22 342.22263:16 343.10733:18 389.1207:42 1635 1441 1530 549 684 618 1989 2158 1954 858 1044 759 1730 1985 2027 237 137 281 1514 1824 1906 937 900 933 1434 1273 1191 2664 2286 2370 1281 1341 1231 1929 2106 2225 1200 1268 1095 1049 1035 1036 1905 1624 1642 1416 1564 1516 954 910 891 1247 1238 1162 2077 2270 2274 1822 1717 1579 3348 3292 3031 748 840 977 1144 1196 249 501 408 350 624 644 932 X454 454 Shoot_Neg_272 272 3.98 402.0891 Query-1021_AT_LeafStem_Neg-548 4-Methylpentyl glucosinolate 119.8267327 21.2138475 [M-H]- 0.52 TRUE C13H25NO9S2 Glucosinolates PVFJQLBPPQHTLU-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCC(C)C)SC1OC(CO)C(O)C(O)C1(O) -1 -1 807.5934 590.0822 428.5714 Mib_22_S03_3_FDDAn 402.08884:14366 403.09219:2784 404.09555:1971 74.98487:20 74.99283:17 95.95027:130 96.95932:351 96.96534:85 145.07013:16 160.08197:17 164.58363:19 168.97739:19 195.02495:17 195.04207:19 219.75078:17 225.05695:16 248.4738:16 402.08881:954 11639 11372 11467 3259 3930 3989 1918 1963 1887 12781 1054 14366 24205 23119 23327 655 676 722 236 364 329 5759 6079 5979 605 474 596 210 246 291 5381 5514 5595 402 472 458 9220 8487 8027 638 904 771 13160 12906 13274 2047 1936 1774 241 216 213 2670 2784 2511 483 581 595 544 404 449 1650 1777 1772 201 237 201 330 256 1425 2136 2032 2090 3355 3304 2909 X455 455 Shoot_Neg_273 273 4.11 402.0893 Query-1021_AT_LeafStem_Neg-548 4-Methylpentyl glucosinolate 53.53416149 14.63327674 [M-H]- 0.44 TRUE C13H25NO9S2 Glucosinolates PVFJQLBPPQHTLU-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCC(C)C)SC1OC(CO)C(O)C(O)C1(O) MS/MS spectrum is matched but RT is different -1 -1 884.9255 609.2958 428.5714 Cvi_0_S01_2_FDDAn 402.09:2098 403.09335:522 404.09671:420 74.98925:38 96.96103:97 244.14133:16 402.08545:246 3050 3344 3342 1847 2098 2083 1447 1311 1524 4441 4981 4970 4661 5190 5000 312 436 488 305 325 377 2343 2922 3388 273 227 192 197 229 208 1440 1158 1650 401 347 220 1917 2137 2424 287 281 266 3611 2703 2912 2512 2176 2690 207 183 167 744 868 666 472 409 368 373 261 276 589 533 610 185 204 181 251 301 7487 4429 4202 4710 3743 3768 3685 X456 456 Shoot_Neg_276 276 2.5 406.0302 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- 3-Methylthiopropyl-Glucosinolate; LC-ESI-ITFT; MS2; HCD; CE 50.0 eV; [M-H]- 1297.525424 29.44384615 [M-H]- 0.72 TRUE C11H21NO9S3 Alkylglucosinolates ZCZCVJVUJGULMO-KPKJPENVNA-N CSCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O MS/MS is matched (from public library) -1 -1 897.5381 935.7872 1000 Mr_0_S19_2_FDDAn 406.03079:34669 407.03414:8550 408.0375:8843 64.96971:16 74.98928:153 74.9964:27 79.95744:57 80.96535:76 95.95053:539 96.95956:1044 96.96951:39 97.94982:18 98.95639:16 101.01794:41 101.02515:16 103.37743:17 119.02996:21 138.9688:16 142.94356:24 145.04778:49 154.95149:22 164.017:16 164.07478:24 183.05998:26 194.1194:17 195.03606:71 204.57455:29 212.96272:20 213.9803:20 227.01773:26 228.00075:19 229.98373:33 259.01282:94 261.97964:23 274.99951:83 345.02829:16 365.10519:47 388.28439:24 406.02878:2851 2454 2600 2753 2356 2208 2102 133 118 135 216 197 204 660 651 595 2170 2023 2040 36906 35684 36689 8140 7200 7267 76291 76554 72951 44137 40832 42472 1348 1270 1127 15210 15054 15078 32218 32052 32742 52646 54661 53968 112 179 106 2274 1997 2030 5819 5733 5434 797 633 678 491 609 565 28425 34669 26632 6460 6940 6523 1477 1336 1384 10272 10099 8569 4919 5265 5314 5518 5609 5934 X457 457 Shoot_Neg_278 278 2.94 408.0424 Benzyl glucosinolate Benzyl glucosinolate 7.359649123 2.39031339 [M-H]- 0.2133333 TRUE C14H19NO9S2 Alkylglucosinolates QQGLQYQXUKHWPX-UHFFFAOYNA-N OCC1OC(SC(CC2=CC=CC=C2)=NOS(O)(=O)=O)C(O)C(O)C1O -1 -1 681.086 781.1189 571.4286 Bla_1_S14_3_FDDAn 408.04199:1094 409.04534:309 410.0487:202 95.95531:38 96.9609:23 97.9638:22 259.00983:20 340.98489:19 408.03006:66 408.03946:25 370 380 478 708 761 669 943 891 975 1003 974 1062 958 1102 1034 634 406 630 623 636 724 665 474 622 305 227 252 357 337 282 737 632 741 707 658 631 529 493 526 1468 1322 1273 941 1016 1094 300 366 392 468 513 463 879 814 996 563 477 764 1061 1014 921 1678 1591 1356 700 695 691 798 925 3267 4534 4530 4632 6900 6427 6692 X458 458 Shoot_Neg_283 283 4.48 415.1961 Query-1062_LE_LeafStem_Neg-625 "13:4+1O sesquiterpenoid hexoside (?(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside)" 19.86060606 5.018376723 [M-H]- 0.2533333 TRUE C19H33N2O6P Terpene hexosides-sesquiterpenoids SZOPSAFLRCYJCX-UHFFFAOYNA-N O=C2C=C(C)C(C=CC(OC1OC(CO)C(O)C(O)C1(O))C)C(C)(C)C2 -1 -1 817.1226 785.6053 750 Mr_0_S19_3_FDDAn 415.19836:1667 416.20171:552 417.20507:46 143.03496:21 149.03722:18 176.03429:17 179.05566:17 233.07954:16 415.1954:112 620 662 701 230 223 167 3277 2992 3246 346 339 265 2255 2259 2022 792 804 921 629 514 532 1022 868 899 305 341 199 533 284 519 818 938 702 439 336 539 1582 1410 1588 764 652 626 164 210 196 901 1007 992 847 610 653 1168 1306 1427 329 409 362 1495 1608 1667 1451 1565 1475 450 393 306 661 755 2423 2240 3706 3517 5162 4856 4519 X459 459 Shoot_Neg_287 287 3.11 417.1028 Query-1069_ST_LeafStem_Neg-434 C17H22O12 5274 85.06451613 [M-H]- 0.12 TRUE C17H22O12 NA NA NA -1 -1 788.417 804.5056 555.5556 Got_7_S16_1_FDDAn 417.1041:4784 418.10745:2092 419.11081:604 108.02315:59 121.03596:33 137.01973:19 151.03363:41 151.04478:39 152.01112:360 153.01009:36 153.0174:20 161.02725:17 171.35086:16 241.07025:88 242.08009:36 250.94366:16 417.10345:770 39 66 73 1482 1385 1685 73 81 163 49 32 60 160 116 114 97 103 114 110 169 200 9 22 5 33 29 20 0 0 15 43 42 84 107 125 92 15 34 12 8 23 10 10 22 17 20 15 18 4784 4540 4225 721 818 838 420 375 316 18 19 10 8 10 18 4999 3950 5274 192 164 16257 7262 7241 7222 7013 7193 7667 X460 460 Shoot_Neg_293 293 2.97 420.0457 4-Methylthiobutyl glucosinolate 4-Methylthiobutyl glucosinolate 10093.6 30.78568524 [M-H]- 0.6 TRUE C12H23NO9S3 Alkylglucosinolates GKUMMDFLKGFCKH-UHFFFAOYNA-N CSCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O -1 -1 935.0803 930.6437 1000 Est_1_S10_1_FDDAn 420.04617:85116 421.04952:23795 422.05288:23379 59.01551:23 63.42533:16 71.01461:20 74.99069:510 76.98377:18 79.95522:42 79.95904:69 81.95102:16 85.02901:47 95.94656:224 95.95158:990 96.95913:3172 96.97144:23 97.13345:16 97.94776:77 98.94868:17 98.956:138 98.96369:36 101.0194:39 101.02545:17 101.03172:17 102.78102:17 111.90642:17 113.02077:17 114.65826:21 119.03553:82 127.92176:21 128.93053:69 131.91464:21 138.96364:20 139.9734:16 145.04962:34 146.05795:16 160.7921:21 163.03093:16 168.98242:26 178.0352:391 179.03508:16 195.0295:177 195.04843:28 196.83891:21 196.99933:53 197.00563:16 199.00371:18 217.53026:45 224.00298:17 226.97884:20 226.99025:109 227.02039:23 229.02809:19 230.59612:16 240.19337:18 240.99997:25 241.53102:26 241.99971:17 242.01228:16 243.01317:21 254.75076:21 259.01157:395 274.97897:37 275.00067:36 275.36847:16 276.97513:16 276.98712:33 326.35159:21 339.8436:43 351.30441:17 419.92917:16 419.98386:66 420.04575:9463 144782 151404 149574 5064 4972 5343 751 680 642 6564 5844 5953 16301 16846 17227 130 143 128 3856 4018 4021 88786 92456 104905 12894 12920 12604 100 90 97 85116 92811 100786 5146 4918 4927 14512 14797 13901 429 334 322 47878 40953 44737 15408 16035 17517 109 71 91 4845 5016 5100 26 26 15 4069 4092 4139 14 27 29 51 52 50 490 360 5625 6918 7916 7562 11310 9744 10254 X461 461 Shoot_Neg_296 296 2.49 422.0253 3-(Methylsulfinyl)propylglucosinolate 3-(Methylsulfinyl)propylglucosinolate 136.6 6.209090909 [M-H]- 0.05333333 TRUE C11H21NO10S3 Alkylglucosinolates PHYYADMVYQURSX-WWFIZPDBSA-N CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O MS/MS is matched (from public library) -1 -1 990.7246 712.2866 333.3333 RRS_7_S09_1_FDDAn 422.02316:1116 423.02651:123 424.02987:136 96.95975:29 358.01971:20 421.97437:20 422.02271:91 194 174 211 191 119 148 27 22 9 56 46 56 42 82 101 285 252 220 923 1084 734 553 416 494 1366 1051 1167 1116 989 927 157 138 160 822 656 763 903 958 879 1089 1113 1159 22 52 33 189 149 146 333 395 388 157 69 106 93 86 76 506 521 388 210 313 328 134 144 136 479 587 14922 7891 7611 8084 9028 9478 9385 X462 462 Shoot_Neg_298 298 3.59 422.0577 Gluconasturtiin Gluconasturtiin 962.1794872 128.95189 [M-H]- 0.48 TRUE C15H21NO9S2 Alkylglucosinolates CKIJIGYDFNXSET-MFIRQCQASA-N OC[C@H]1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O MS/MS is matched (from public library) -1 -1 585.0176 742.3152 714.2857 Bla_1_S14_1_FDDAn 422.05756:8372 423.06091:2128 424.06427:1498 74.98805:16 79.95815:35 95.94775:50 95.9511:21 96.95074:20 96.96039:292 98.95336:44 119.03156:26 205.04158:91 205.05357:16 230.0036:22 230.93491:48 231.01288:21 241.00644:18 259.00467:20 421.7088:26 422.04385:203 7441 6175 7122 4298 4140 3923 34365 34378 37286 13827 12856 13492 5967 6519 6878 201 115 116 221 213 169 3245 3047 3316 88 77 69 74 64 43 3355 3127 3007 176 167 239 7186 6263 6662 238 291 217 8372 8822 8288 36927 36315 37525 96 93 38 6480 5794 6809 220 162 227 155 140 113 260 135 292 108 104 95 90 153 1487 1593 1669 1571 2420 2196 2308 X463 463 Shoot_Neg_305 305 4.09 427.1969 Query-1102_LE_LeafStem_Neg-653 C21H32O9 7.281914894 2.183413078 [M-H]- 0.1466667 TRUE C21H32O9 NA NA NA -1 -1 983.1487 421.6545 428.5714 Pna_17_S20_3_FDDAn 427.19586:1248 428.19921:653 429.20257:560 101.02251:49 153.07979:74 153.09309:47 367.19125:20 783 910 850 472 463 572 429 354 430 917 1094 1054 529 576 457 382 437 404 838 629 627 625 570 518 943 914 931 815 826 525 563 666 678 723 1073 1239 187 220 261 795 687 845 707 849 827 799 836 636 468 362 370 1369 1066 1360 1056 1057 900 613 584 625 1205 1292 1248 296 315 300 598 599 2508 2409 2229 2321 1847 1529 1682 X388 388 Shoot_Neg_31 31 2.36 147.0445 trans-Cinnamic acid trans-Cinnamic acid 6.825938567 2.229654404 [M-H]- 0.4666667 TRUE C9H8O2 Cinnamic acids WBYWAXJHAXSJNI-UHFFFAOYSA-N OC(=O)C=CC1=CC=CC=C1 MS/MS spectrum is matched but RT is different -1 -1 844.993 844.9933 1000 Est_1_S10_1_FDDAn 147.04547:1676 148.04882:178 149.05218:0 101.94373:21 103.05315:100 147.03307:47 738 757 734 432 392 466 732 685 697 429 417 449 292 392 396 603 670 535 1173 1041 1090 878 896 859 1063 1272 1109 1499 1357 1195 1676 1855 1916 1728 1622 1371 725 809 831 1300 1369 1385 615 698 584 897 945 892 867 762 649 511 471 542 1166 1252 1018 1136 1345 1294 2000 1786 1772 1454 1245 1135 1346 1457 2330 1746 1785 1661 1386 1502 1514 X464 464 Shoot_Neg_311 311 4.01 431.1915 Query-1128_AC_Leaf_Neg-497 C21H28N4O6 5.364687217 1.557785968 [M-H]- 1 TRUE C21H28N4O6 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 915.1481 654.9438 461.5385 Kas_2_S17_2_FDDAn 431.1926:11745 432.19595:3947 433.19931:595 96.95859:16 119.03991:19 131.03607:18 144.03812:17 161.04837:20 179.05493:23 205.11871:28 225.06638:20 431.19083:382 10547 11072 10301 12749 11514 11692 11221 11269 11267 11608 11254 12270 9424 8708 8615 14248 15046 15526 16871 15789 18195 13991 13655 14329 16680 16543 16935 16499 16311 16946 21980 21125 21787 17308 17657 17736 8245 7730 7606 23669 21856 22702 12253 11084 11324 20398 21784 17601 17637 17145 17063 10433 11745 10769 12950 11603 13232 18900 20478 20468 21885 20730 19440 14926 15193 15194 20887 19961 5522 6630 7050 6825 8738 8374 2449 X465 465 Shoot_Neg_312 312 3.57 431.1916 Query-1127_ST_Tuber_Neg-169 NA 5.605555556 1.584816754 [M-H]- 0.9866667 TRUE C24H32O5S NA NA NA -1 -1 402.9527 751.6623 1000 Tsu_0_S08_1_FDDAn 431.19147:4363 432.19482:1822 433.19818:840 74.99247:27 96.95768:41 113.02008:16 138.06673:23 149.02769:39 152.08527:36 153.08823:115 179.05251:27 223.07297:36 223.12929:22 223.14093:30 385.18445:263 386.17819:64 431.18234:68 2681 3298 2972 2050 2161 1972 3980 4254 4138 2839 2606 2667 3749 4275 4075 3539 3437 3491 3532 3376 3268 3049 3111 3241 4363 4156 5253 5563 6054 5740 5806 5892 5851 4767 3168 3982 3492 2540 2333 4864 4893 4392 2887 2602 2665 3979 3974 4082 4076 3820 4159 2041 2457 2258 3692 3613 3618 5733 6030 4922 5667 5634 5560 4571 4508 4714 4372 4559 4426 2949 3314 3429 2875 2696 2323 X466 466 Shoot_Neg_319 319 2.98 436.0406 Query-1157_AT_LeafStem_Neg-597 Glucoraphanin 138.5 4.294573643 [M-H]- 0.16 TRUE C12H23NO10S3 Glucosinolates GMMLNKINDDUDCF-UHFFFAOYNA-N O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) MS/MS spectrum is matched but RT is different -1 -1 844.6451 873.36 350 Est_1_S10_2_FDDAn 436.03967:1335 437.04302:179 438.04638:310 74.99084:19 95.94527:20 95.95526:35 96.95528:17 96.96018:58 178.01735:21 372.03436:55 374.05515:34 374.21078:38 436.03943:164 1609 1662 1624 464 399 499 195 90 153 557 665 424 839 748 776 26 28 19 385 275 338 1322 1303 1522 683 832 747 30 62 31 1398 1335 1507 453 446 374 662 688 598 110 68 80 1075 1148 1233 740 788 734 30 63 33 387 469 421 18 20 11 273 228 249 19 27 15 23 36 18 78 103 2125 1967 2260 2603 3139 2969 2398 X389 389 Shoot_Neg_32 32 2.21 147.0654 Query-93_GM_LeafStem_Neg-41 C6H12O4 138.3478261 2.861510791 [M-H]- 0.5333334 TRUE C6H12O4 NA NA NA -1 -1 931.425 871.8832 750 Pna_17_S20_2_FDDAn 147.06534:3079 148.06869:239 149.07205:35 85.02713:23 85.03238:41 103.04261:57 147.06131:146 1339 1274 1419 51 54 37 172 148 186 149 140 134 39 27 43 834 834 1068 3038 3102 3182 2234 2156 2298 2577 2979 2619 1125 1233 1216 856 721 791 1530 1552 1518 205 178 117 1497 1468 1112 371 354 361 49 104 110 1097 1238 1204 22 42 96 2266 2310 1780 1005 1008 1041 2906 3079 2707 1501 1483 1598 1312 1521 3634 2733 2533 2631 2133 1787 1869 X467 467 Shoot_Neg_320 320 1.78 436.0406 Query-1157_AT_LeafStem_Neg-597 Glucoraphanin 26570.14286 66.14189189 [M-H]- 0.56 TRUE C12H23NO10S3 Glucosinolates GMMLNKINDDUDCF-UHFFFAOYNA-N O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) -1 -1 990.2213 987.6135 1000 Col_0_S00_3_FDDAn 436.04016:175880 437.04351:44114 438.04687:44906 66.70374:27 71.97799:37 74.99006:456 75.98991:34 76.98496:73 79.95789:236 80.96223:64 83.01626:25 85.03074:87 86.03224:16 95.95222:1961 96.3762:16 96.95961:4378 97.01869:17 97.03075:21 97.03854:26 97.04903:17 97.6002:33 97.94841:148 97.95921:33 98.55208:20 98.95544:202 98.96524:43 99.00597:32 101.01958:37 101.02537:19 101.33276:16 101.60708:20 106.28107:18 113.02393:18 115.95361:23 117.01035:16 119.03664:119 121.41825:23 125.02834:27 127.91772:20 128.93105:125 130.02959:20 131.03247:20 132.485:21 138.96292:30 138.97755:39 142.36157:19 143.99808:21 144.46703:44 145.04411:29 145.05505:20 146.0239:37 146.04967:28 151.00612:17 154.19551:36 157.01752:20 158.93318:19 163.05492:24 164.05064:19 165.47629:18 166.26678:21 166.96034:18 171.93144:26 174.00311:27 175.99736:21 177.00562:102 178.01625:2814 178.05048:39 179.00572:36 179.02051:200 180.00511:57 180.01701:81 182.00899:29 186.23607:21 194.03101:154 194.05528:27 195.03348:101 196.02429:17 203.56615:22 204.01353:17 205.45973:20 206.91208:18 209.99466:48 224.19685:17 224.97049:17 225.97453:60 228.75378:32 235.30629:25 239.07391:18 240.99599:66 241.02539:33 242.98103:98 248.93214:20 252.46106:29 254.15839:18 258.00369:75 258.01401:23 259.00192:107 259.01187:280 261.00671:38 261.01688:21 262.54456:17 264.45325:16 264.67291:16 269.7121:17 274.02423:30 274.9769:59 274.98749:79 276.9856:109 287.72754:33 290.98355:54 292.97748:17 294.0231:16 294.96133:24 320.59897:17 328.05029:17 353.45395:21 357.08798:16 371.44266:16 372.04242:3056 372.91254:16 373.02905:101 373.05194:451 374.03931:438 375.03839:54 376.45898:20 386.87411:27 388.21594:24 388.61957:16 393.00882:16 421.01743:243 422.02936:34 423.02548:16 423.7338:16 424.01624:20 432.03745:47 435.42447:23 436.04001:16494 185991 185723 175880 547 639 847 3627 3812 3968 8305 8291 7469 1787 1344 1689 194 174 66 3959 4165 3781 60572 63988 63482 2812 2931 3039 60 20 18 71453 90434 80787 4132 4157 4183 5265 4158 5411 94 33 68 25318 25284 26172 4888 4868 5106 22 6 21 6905 6437 8513 37 65 26 549 596 541 10 29 25 53 43 62 103 109 1504 1488 1665 1329 2851 2280 2710 X390 390 Shoot_Neg_33 33 4.06 151.039 Cresotinic acid Cresotinic acid 70.59090909 7.156682028 [M-H]- 0.04 TRUE C8H8O3 Salicylic acids WHSXTWFYRGOBGO-UHFFFAOYSA-N CC1=C(O)C(=CC=C1)C(O)=O MS/MS is matched (from public library) -1 -1 799.6764 879.4669 1000 Bla_1_S14_2_FDDAn 151.03902:1474 152.04237:206 153.04573:23 78.95747:17 107.04607:65 151.03661:43 90 129 137 21 25 21 579 506 523 612 689 635 54 103 67 153 192 152 93 102 94 336 371 441 42 35 32 139 128 91 53 55 61 35 31 47 296 214 249 735 876 703 1371 1474 1553 507 553 486 90 151 118 915 668 765 662 888 796 188 166 188 267 331 217 269 224 346 359 355 3195 3143 3179 3427 3461 3261 3220 X468 468 Shoot_Neg_333 333 6.32 444.1349 Query-1177_AT_Root_Neg-498 C16H31NO9S2 16.52439024 3.904899135 [M-H]- 0.08 TRUE C16H23N5O10 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 767.0857 877.9648 1000 Lov_5_S18_2_FDDAn 444.1395:1245 445.14285:199 446.14621:204 96.96162:77 211.11559:34 444.13086:95 221 292 295 307 310 342 277 275 204 111 192 180 107 133 141 1355 1261 1268 371 410 347 704 596 738 171 146 200 101 120 121 129 161 164 408 426 346 359 398 408 515 443 410 486 425 427 311 266 289 701 665 764 91 81 105 1303 1245 1199 263 300 325 814 983 854 702 568 558 115 116 690 459 499 521 403 458 401 X469 469 Shoot_Neg_334 334 6.19 444.1356 Query-1177_AT_Root_Neg-498 C16H31NO9S2 17.69230769 5.054945055 [M-H]- 0.04 TRUE C16H23N5O10 NA NA NA -1 -1 787.4307 787.433 1000 Sha_S04_1_FDDAn 444.13535:1368 445.1387:111 446.14206:217 96.96091:54 444.11331:18 416 395 356 540 617 575 138 190 159 412 358 349 1368 1380 1333 479 399 482 168 180 174 672 591 494 171 194 163 186 118 120 700 689 652 241 219 225 594 614 761 297 232 273 484 398 545 194 246 156 79 149 98 99 109 111 126 204 228 137 180 154 686 698 608 107 121 130 104 81 920 1127 1148 1027 1086 944 1010 X471 471 Shoot_Neg_338 338 3.23 447.0532 Query-1188_AT_LeafStem_Neg-615 Glucobrassicin 2.842709503 1.604741564 [M-H]- 1 TRUE C16H20N2O9S2 Glucosinolates DNDNWOWHUWNBCK-UHFFFAOYNA-N O=S(=O)(O)ON=C(CC2=CNC1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O) -1 -1 937.499 934.3322 1000 Bur_0_S02_1_FDDAn 447.05301:117991 448.05636:42578 449.05972:26948 59.01455:27 63.96421:16 64.96828:20 72.70352:17 73.35109:17 73.90826:17 74.9846:129 74.99072:328 75.99477:35 76.98337:38 79.95445:69 79.95963:127 80.08316:18 80.24:18 80.95938:16 80.96627:101 81.9484:17 81.95966:47 85.02859:68 89.02462:94 95.95168:1974 95.99258:26 96.95957:5796 97.03035:35 97.32885:18 97.94576:38 97.95995:54 98.20477:41 98.59947:57 98.95133:95 98.95721:143 98.964:17 99.00938:18 99.50269:17 100.86713:28 101.02393:100 105.49101:17 106.26452:36 109.03043:20 112.68694:24 113.33548:41 113.92319:16 119.02537:22 119.03519:97 121.95588:216 127.92209:68 127.9299:30 128.93971:16 130.93114:17 137.93433:17 138.95872:19 138.96846:91 139.97874:27 140.95786:21 144.04506:34 145.05196:24 150.96701:18 153.04208:20 154.05486:18 158.07237:21 166.978:18 169.98082:22 171.04504:19 171.05577:77 172.01872:39 172.02686:27 173.02428:18 173.07631:35 175.04068:22 178.01517:16 182.94084:22 185.09987:22 186.36986:16 187.04721:32 189.06125:19 190.94666:18 191.11296:36 193.00797:20 195.03093:293 195.03804:116 195.05997:27 196.03291:16 196.04173:17 198.98947:37 205.0363:91 205.04385:255 206.03767:19 207.03831:17 207.05692:18 209.01477:20 212.65074:20 219.57857:21 224.02829:16 225.13979:16 227.01694:54 228.01633:19 229.02267:17 229.34355:20 229.64201:26 231.37698:28 231.42809:27 240.99588:73 241.01064:50 241.02013:23 241.43611:21 242.00613:18 247.06438:25 250.03856:20 251.00609:46 251.01761:20 252.02202:53 252.54225:16 253.05411:26 253.18182:29 253.98518:67 253.99953:53 254.99271:22 255.9944:21 258.71622:45 259.01199:400 259.09518:27 269.02618:55 270.03165:27 274.66241:17 274.98666:338 275.02087:20 275.98218:18 276.99268:16 284.18423:16 290.97302:36 290.98846:52 292.9982:20 306.93094:18 323.9451:19 333.97531:25 365.08664:29 365.79669:24 367.09009:81 440.30551:16 443.44467:19 446.05499:18 446.10696:18 446.30594:18 446.90967:18 446.97714:26 446.99973:70 447.05139:18540 183968 189332 188395 104676 108099 102174 117991 144380 133648 130436 126698 128609 173532 170963 171112 168087 158812 194673 246663 243889 250582 127901 131800 107331 207588 219284 184714 90565 92483 99276 207996 234672 236581 164926 156151 162678 90842 96333 91212 217200 235584 242135 171954 151418 162467 175106 176192 171890 98150 115633 102383 130097 138600 141379 98079 102947 95733 157722 136509 200909 228532 244307 230126 149119 128440 144737 88148 88808 498 588 508 520 309 450 343 X391 391 Shoot_Neg_34 34 2.42 156.0663 N-ACETYLPROLINE N-ACETYLPROLINE 5.276102088 2.610792193 [M-H]- 0.4266667 TRUE C7H11NO3 Proline and derivatives GNMSLDIYJOSUSW-LURJTMIESA-N CC(=O)N1CCC[C@H]1C(O)=O MS/MS is matched (from public library) -1 -1 879.5898 879.5898 1000 Est_1_S10_2_FDDAn 156.06516:1564 157.06851:149 158.07187:0 114.05187:111 156.06152:16 1084 1085 1101 570 588 579 648 499 631 606 692 583 923 1054 988 1119 1264 1172 1074 1039 937 542 553 501 1233 1298 1408 1139 960 1149 1445 1564 1421 1401 1201 1176 430 539 568 1075 1245 1038 593 540 567 833 916 767 741 624 667 606 811 721 722 682 672 1507 1396 1537 2104 2274 2263 699 749 660 584 604 1029 1116 1062 1027 835 1098 928 X472 472 Shoot_Neg_343 343 1.98 450.056 Query-1216_AT_LeafStem_Neg-635 Glucoalyssin 258.4100719 17.67667323 [M-H]- 0.5333334 TRUE C13H25NO10S3 Glucosinolates HUCGRJSHMZWRQQ-UHFFFAOYNA-N O=S(C)CCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) -1 -1 886.7374 955.5184 777.7778 Br_0_S15_3_FDDAn 450.05698:10196 451.06033:1720 452.06369:1797 74.99537:16 75.99102:20 79.96128:27 80.96349:37 95.94517:16 96.95656:105 96.96175:134 98.01875:16 98.67283:23 98.95413:22 156.38113:30 192.03207:50 274.99896:16 386.05725:39 386.07486:33 387.05655:39 450.05139:711 35919 35510 34461 1866 2032 2312 13315 13966 14213 12714 12935 12936 3004 3275 2925 682 572 669 963 938 903 15851 15463 15559 692 693 649 152 198 138 15694 16232 15108 1117 1144 784 7828 7468 7438 364 378 463 18877 20119 19558 9615 10085 10196 254 240 204 3231 2953 3227 367 308 397 2401 2319 2679 614 480 615 269 269 241 305 331 1185 1418 1295 1517 2358 2349 2118 X473 473 Shoot_Neg_344 344 1.87 450.0563 Query-1216_AT_LeafStem_Neg-635 Glucoalyssin 1441.916667 30.89821429 [M-H]- 0.12 TRUE C13H25NO10S3 Glucosinolates HUCGRJSHMZWRQQ-UHFFFAOYNA-N O=S(C)CCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) -1 -1 819.9411 912.9265 555.5556 Est_1_S10_3_FDDAn 450.05707:3234 451.06042:880 452.06378:558 95.9463:17 96.95611:32 138.96191:20 164.009:27 203.05536:22 227.01787:19 289.98553:33 386.05014:55 450.05539:246 6320 6855 6649 288 377 322 13287 3149 13099 11543 11122 12111 560 591 597 682 66 84 167 139 123 2920 2908 2930 116 81 73 11 27 40 3508 3114 3234 217 250 226 7120 6457 7090 90 33 59 16893 17074 17303 1710 1751 9567 25 19 36 3047 2835 415 51 68 45 2401 2745 2679 614 473 590 53 16 32 42 324 7429 5076 4757 5133 5269 4839 4886 X474 474 Shoot_Neg_352 352 10 452.2775 Query-1223_GG_LeafStem_Neg-1256 LysoPE 16:0 28.42857143 2.713019768 [M-H]- 0.9066667 TRUE C21H44NO7P LysoPE YVYMBNSKXOXSKW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC -1 -1 913.8199 780.3041 400 Mib_22_S03_2_FDDAn 452.27838:3634 453.28173:1008 454.28509:20 196.04173:16 254.41132:16 255.23216:509 256.23792:25 452.26996:282 1374 1293 1346 2112 2040 1875 1543 1374 1476 3576 3634 3980 2724 2924 2956 1830 1431 1407 2378 2286 2095 1774 1824 1630 1360 1438 1339 1393 1126 1398 2025 1844 1969 1798 1510 1746 1312 1357 1314 1580 1710 1750 1442 1248 1311 1570 1525 1609 1059 1014 1048 1467 1155 1197 1012 1008 1102 289 139 210 755 724 820 1209 1027 1128 1391 1548 2095 2814 2715 2728 4321 4133 3785 X475 475 Shoot_Neg_356 356 4.88 462.0925 Query-1262_AT_Root_Neg-533 7-methylthioheptyl glucosinolate 210.9758308 8.979426514 [M-H]- 0.96 TRUE C15H29NO9S3 Glucosinolates SJHVRBSHKTUXLG-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCCCCCSC)SC1OC(CO)C(O)C(O)C1(O) -1 -1 873.4512 873.4951 1000 Br_0_S15_1_FDDAn 462.09302:53681 463.09637:14124 464.09973:12538 74.98634:35 74.99206:107 79.95706:70 81.95228:19 92.20065:33 95.95076:255 96.95875:1017 98.95388:137 101.02269:27 112.93681:23 119.03844:16 138.9639:20 160.83832:18 163.06636:38 179.60164:17 195.02245:17 195.03754:37 198.99278:17 205.06316:20 220.07478:22 220.08861:20 221.09364:26 227.02859:23 259.01111:113 269.02652:42 269.03839:24 270.03214:17 274.98987:51 275.99298:21 288.05756:23 312.84955:19 415.61395:30 417.5661:17 461.75641:18 462.09091:4829 12508 12063 12289 63267 64098 58791 3585 3505 3494 7129 7456 7462 32214 33736 34536 4983 4779 4262 7661 7553 7553 15199 14485 14013 12540 13025 14402 7976 7400 7777 5999 6120 6539 4391 4701 5129 68715 69833 64724 6272 7077 5488 17984 15496 16823 53681 54611 54646 16161 16914 16359 1959 2227 1896 330 387 496 14512 14567 13973 2271 2613 2696 4122 3964 4059 6169 5909 9130 6815 6576 6731 6689 6937 6912 X476 476 Shoot_Neg_358 358 4.28 463.1448 Query-1273_AT_Root_Neg-543 C18H26O11 38.60106383 3.002482416 [M-H]- 0.4266667 TRUE C19H28O13 NA NA NA -1 -1 779.286 731.0884 500 Tamm_2_S22_2_FDDAn 463.14716:1116 464.15051:396 465.15387:61 96.9659:21 101.02875:33 125.87213:21 131.03242:16 179.05272:108 463.13486:16 2758 2519 2913 4318 4495 4884 2365 2528 2633 1492 1257 1206 198 191 264 6005 5628 5412 7077 7257 6621 6541 6161 5859 4207 4258 3980 2515 2141 2417 2212 2130 2014 787 649 584 1299 1248 1145 2483 2951 2675 3615 3474 3152 3012 2574 2621 1627 1334 1537 1792 1728 2554 1076 1187 1367 222 194 187 383 324 420 3229 2924 3947 1080 1116 1543 2105 2175 2556 3771 3844 2596 X477 477 Shoot_Neg_359 359 4.2 463.145 Query-1273_AT_Root_Neg-543 C18H26O11 38.60106383 3.28074141 [M-H]- 0.44 TRUE C19H28O13 NA NA NA -1 -1 617.5772 767.9206 666.6667 Bor_4_S06_3_FDDAn 463.14401:6621 464.14736:2306 465.15072:300 101.02077:17 111.00859:36 113.02264:41 115.98587:37 131.03101:25 131.03723:16 161.04829:43 179.05052:58 179.05688:122 179.07253:23 225.07303:17 316.08237:23 428.95801:31 463.05591:16 463.11972:39 463.14203:85 2758 2523 2913 4318 4495 4884 2477 2528 2633 1492 1257 1220 198 191 264 6005 5628 5412 7077 7257 6621 6541 6161 5859 1424 1384 3980 2489 2141 2417 2212 2130 2014 787 649 595 1299 1248 1145 2483 2919 2675 3618 3353 3152 3012 2574 2621 1637 1358 1537 1792 1728 2543 972 1179 1432 222 194 187 383 324 420 3229 2924 3947 1080 1144 9999 5744 5999 5744 5967 6318 6235 X478 478 Shoot_Neg_361 361 2.29 464.0718 Query-1279_AT_LeafStem_Neg-664 Glucohesperin 12.0034642 3.771770682 [M-H]- 0.9066667 TRUE C14H27NO10S3 Glucosinolates OOGAQHVYHLPICD-UHFFFAOYNA-N O=S(C)CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) -1 -1 676.5848 603.2982 533.3334 C24_S12_3_FDDAn 464.07281:7881 465.07616:2272 466.07952:2731 74.9884:50 75.07721:17 85.0301:30 95.95148:51 96.95993:339 97.96621:26 101.02278:45 119.03204:22 119.03978:20 133.99261:26 145.04878:17 160.00771:26 195.03029:37 197.03621:19 206.04573:69 222.06235:26 238.01506:18 271.02316:19 384.10776:22 400.07672:143 402.06744:17 449.0408:32 464.06833:775 7362 7693 6956 2553 2932 2493 7019 6775 6731 2446 2439 3022 865 866 1023 2614 2756 2558 1417 1559 1523 8002 7797 7692 1013 1082 1138 916 867 1002 5489 5639 5470 2611 2361 2848 7833 7378 7881 3716 3940 3533 5394 5616 5937 4529 4448 4400 1461 1264 1259 1536 1547 1626 2812 2714 2653 9201 10395 9286 6803 6365 7272 1074 1265 934 1353 1280 1637 1734 1579 1518 3274 2482 2194 X393 393 Shoot_Neg_37 37 1.99 161.0447 Query-124_ZM_Seed_Neg-8 3-Hydroxymethylglutaric acid 22.25555556 10.5144357 [M-H]- 0.08 TRUE C6H10O5 Dicarboxy fatty acids NPOAOTPXWNWTSH-UHFFFAOYSA-N O=C(O)CC(O)(C)CC(=O)O -1 -1 822.2087 888.3374 1000 Ty_0_S24_3_FDDAn 161.04475:3582 162.0481:436 163.05146:117 57.03082:30 57.03492:17 99.04184:111 101.02972:25 161.04196:123 604 323 266 4006 3930 3852 343 412 393 276 576 391 281 221 437 377 320 295 360 405 446 240 264 309 388 402 385 423 390 401 287 381 347 455 457 522 482 525 532 268 310 372 361 337 378 356 331 485 345 359 346 356 414 312 377 429 572 644 629 617 513 472 502 283 267 280 296 390 3319 3306 3319 3287 3439 3392 3253 X479 479 Shoot_Neg_376 376 5.54 476.1081 Query-1314_AT_Root_Neg-571 8-methylthiooctyl glucosinolate 57.60250918 4.959689106 [M-H]- 1 TRUE C16H31NO9S3 Glucosinolates CWOJBEDMJKZKAB-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCCCCCCSC)SC1OC(CO)C(O)C(O)C1(O) MS/MS spectrum is matched but RT is different -1 -1 935.9479 932.9414 1000 Tsu_0_S08_2_FDDAn 476.10745:58163 477.1108:14437 478.11416:11984 57.03558:18 71.01588:33 71.90115:18 74.94759:17 74.9854:52 74.99205:213 75.99075:27 79.95818:92 80.96595:53 85.02863:21 87.00492:20 95.95094:390 96.7011:16 96.9594:1551 97.94592:50 98.95277:34 98.95704:75 99.00283:16 101.02834:27 111.92524:16 119.03847:22 128.93245:56 135.01288:17 139.09402:19 163.05051:16 163.05641:53 195.03084:16 197.23022:28 200.54349:20 202.70528:20 219.09312:20 223.00609:20 224.30791:19 227.01131:24 228.02603:16 234.09653:72 237.12196:34 241.01761:17 253.04762:21 258.99869:31 259.01572:159 260.00873:17 274.98975:35 279.47986:23 280.05966:21 280.08047:19 282.50223:20 283.05597:18 302.06235:25 394.84457:20 399.1152:22 462.78046:28 476.06497:55 476.10587:5552 21487 21989 19591 141209 144020 139397 4954 5768 5778 15125 14758 14365 52825 52287 56387 24237 28216 30493 35169 37955 38794 68418 65807 61213 60503 58163 64890 45672 43585 41881 9248 9242 8342 21658 15905 16664 91718 98330 105299 33301 37052 30451 37877 36739 31834 113741 109574 116446 108848 90082 103775 6383 6543 6818 3430 3267 3786 64697 67629 66455 9074 10350 9165 23821 24573 22383 46521 47481 607 808 886 985 2164 2102 2382 X480 480 Shoot_Neg_380 380 9.26 476.2777 Query-1317_GG_Root_Neg-1013 LysoPE 18:2 9.735708368 3.696445423 [M-H]- 0.9866667 TRUE C23H44NO7P LysoPE DBHKHNGBVGWQJE-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC -1 -1 785.2884 798.9297 800 Fei_0_S05_3_FDDAn 476.27756:6026 477.28091:1667 478.28427:285 78.95469:45 158.21291:16 196.04163:32 279.2319:850 280.21716:33 280.23248:64 281.22516:17 289.80872:16 476.27313:525 4486 4302 4283 6164 6516 6295 5834 6140 5584 11016 11576 11751 9183 9222 9201 5546 5549 6026 9880 9803 9250 5625 5640 5507 3210 2960 3126 2162 2191 2290 1610 1759 1879 1508 1358 1483 1233 1206 1223 1928 1898 1836 3047 3186 3259 1467 1645 1632 2267 2437 2488 3034 3179 3303 2254 2119 2274 1758 1477 1632 3504 3452 3764 3634 3550 3314 1986 1897 108 37 74 58 561 697 865 X481 481 Shoot_Neg_381 381 9.46 476.2778 Query-1316_ZM_Seed_Neg-161 LysoPE 18:2 17.25336927 4.608351332 [M-H]- 0.76 TRUE C23H44NO7P LysoPE DBHKHNGBVGWQJE-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC -1 -1 957.3396 866.526 428.5714 Fei_0_S05_1_FDDAn 476.27512:2480 477.27847:501 478.28183:235 60.01603:17 279.23273:458 280.23306:35 280.24475:24 476.27509:197 2209 2153 2110 3150 3337 2906 2280 2491 2260 5871 6056 6401 3971 4269 4213 2480 2508 2680 4927 4350 4263 2655 2520 2761 1610 1665 1718 954 1014 993 1325 1547 1389 1219 1204 1122 880 814 843 1093 1365 1048 1218 1224 1220 1073 1062 1094 926 815 971 1298 1454 1518 1084 1084 1159 550 514 370 1466 1382 1349 1304 1296 1519 1250 1184 238 383 524 456 474 485 438 X482 482 Shoot_Neg_383 383 4.18 477.0637 Query-1319_AT_Root_Neg-581 Neoglucobrassicin 3.953123188 2.163791024 [M-H]- 1 TRUE C17H22N2O10S2 Glucosinolates PKKMITFKYRCCOL-UHFFFAOYNA-N O=S(=O)(O)ON=C(CC2=CN(OC)C1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O) -1 -1 972.9244 973.6123 1000 Ts_1_S07_3_FDDAn 477.06421:73089 478.06756:25197 479.07092:15309 75.99181:18 79.96156:30 81.97755:36 95.95205:1316 96.95926:4524 97.94591:131 97.95402:24 97.95978:37 97.97823:18 98.45211:18 98.81078:23 98.9543:149 98.96081:40 99.29604:20 99.71776:36 102.5698:17 111.92467:19 111.93239:31 121.30225:25 122.997:16 127.92784:24 130.00459:23 132.99881:29 133.44836:19 141.03918:26 144.04028:36 146.39333:24 154.05183:109 154.06052:43 155.05701:26 158.94398:24 159.02271:20 161.02429:16 168.87112:17 170.04942:23 188.03503:20 189.03488:22 195.0399:30 203.02481:24 205.04179:26 224.00311:26 227.61205:17 232.48236:18 235.06087:17 252.0249:23 259.01367:61 273.5307:17 274.99637:16 283.98148:17 283.99533:44 284.99051:17 294.6669:20 308.81198:18 310.66678:18 346.00555:43 362.44681:31 383.06033:20 385.0672:25 446.04376:1151 446.07465:71 446.14844:18 446.35083:17 447.05164:565 447.4635:17 448.02579:34 448.04407:195 448.06073:102 449.0278:21 449.05594:66 475.84238:16 477.06342:3045 137328 142461 139389 76771 76537 71436 125040 114000 110454 119077 118265 126525 86284 79589 81150 160146 150272 156794 76131 77066 76399 79489 78765 73089 52004 47703 56722 85099 77257 84035 75051 74518 75026 56979 56789 59177 54381 55913 54465 66733 79531 71876 83836 90268 86206 48313 45635 43112 50812 54730 55417 115196 104345 110734 119698 118140 145255 136124 140891 139463 140067 129513 170431 75265 68469 72646 68631 55361 2131 1325 1307 1388 3581 3880 3924 X483 483 Shoot_Neg_384 384 3.66 477.0638 Query-1318_AT_Root_Neg-580 4-Methoxyglucobrassicin 6.902282361 2.221822227 [M-H]- 1 TRUE C17H22N2O10S2 Glucosinolates IIAGSABLXRZUSE-UHFFFAOYNA-N O=S(=O)(O)ON=C(CC2=CNC1=CC=CC(OC)=C12)SC3OC(CO)C(O)C(O)C3(O) -1 -1 868.0157 870.0388 1000 C24_S12_3_FDDAn 477.06409:116451 478.06744:44355 479.0708:25461 61.21645:16 62.25759:23 64.96888:53 71.01743:21 74.98581:140 74.99022:365 75.98952:34 79.95788:283 80.97097:30 81.9521:21 85.02701:166 89.02125:22 89.02666:18 95.31786:42 95.95247:1759 96.72978:16 96.96041:4732 96.97256:57 97.00598:30 97.02158:18 97.04227:19 97.18963:17 97.9437:21 97.95449:134 98.038:18 98.50667:19 98.8811:16 98.95684:310 98.96849:20 98.99651:18 101.02177:46 113.02348:26 117.01588:23 119.03513:161 119.04376:23 121.9529:24 127.93024:36 128.92258:17 128.92973:47 128.94029:47 131.02798:17 131.03964:20 136.18648:33 138.9689:51 138.97607:35 141.00417:18 142.97459:16 145.05269:65 146.05742:16 152.92857:23 163.05403:20 163.0648:78 185.07111:42 186.0372:22 186.69679:25 189.0314:16 193.58968:21 195.03542:192 196.03284:24 198.99667:20 200.23779:16 201.03078:18 201.05905:22 201.06827:22 202.02771:46 202.87262:16 203.03912:19 210.86804:16 211.62706:17 212.15193:19 217.04857:20 224.29965:24 227.01437:34 227.02594:16 235.05438:172 236.01819:38 236.05312:71 240.99516:86 247.31404:19 249.14078:22 250.69501:27 250.74365:16 253.10146:18 256.92493:22 256.99005:16 257.52884:25 259.00262:76 259.01157:236 259.02322:81 260.01315:16 260.02405:18 261.33609:17 265.2999:26 274.98969:230 275.00278:38 275.99646:29 276.99429:16 281.02682:22 282.73431:17 283.0181:30 284.00311:29 284.67746:21 284.98923:20 285.01547:16 286.00522:16 287.18259:33 290.96631:17 291.12714:16 291.51871:16 292.98264:23 299.01862:20 299.03845:45 323.80426:25 330.28503:20 335.41272:28 352.18906:22 360.07239:16 369.51456:87 370.49289:16 371.39261:32 376.94748:26 383.12885:16 385.94846:16 391.7608:22 397.11255:55 398.43372:16 400.51367:17 409.91736:21 435.1058:17 455.52917:21 474.2171:17 475.41766:17 477.00232:49 477.06326:16237 117453 121822 120571 53945 56448 59285 134199 136587 144922 93659 93198 94808 91595 90047 84932 150051 143623 131866 85141 95172 99224 95279 91365 97633 98154 104677 100491 87753 87848 88848 34004 30669 31524 69881 84432 85551 112800 117822 116451 75955 75088 75974 92635 89055 86638 74659 94662 83300 93945 92028 116259 104951 108035 105656 96377 92574 102616 205376 198396 211693 107825 104077 110576 93777 118480 105105 118268 116407 16147 10378 10755 10772 17848 17457 17072 X484 484 Shoot_Neg_392 392 2.68 478.0874 Query-1333_AT_LeafStem_Neg-698 Glucoibarin 8.290758367 3.41550721 [M-H]- 1 TRUE C15H29NO10S3 Glucosinolates LQZALQLZOQQFGM-UHFFFAOYNA-N O=S(C)CCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) -1 -1 908.1907 884.0494 720 Bur_0_S02_2_FDDAn 478.08636:103671 479.08971:28826 480.09307:25019 63.95765:21 74.99135:299 75.99718:19 79.95289:128 79.95989:67 80.96181:31 80.96544:18 82.96019:22 85.03357:20 87.28571:16 89.02252:25 89.02739:28 95.88892:16 95.95207:1339 96.94081:21 96.95885:3286 96.98512:17 97.01344:20 97.02747:17 97.4333:26 97.94525:52 97.95503:47 97.9614:39 98.95351:71 98.96069:193 101.02022:19 105.50974:16 111.05254:18 111.93773:17 113.02826:28 117.00591:27 119.03532:18 119.97194:19 120.0394:20 121.96844:18 127.91817:38 128.93185:60 135.96458:87 135.97345:29 136.02602:16 138.96954:80 144.91283:43 145.05247:23 146.04745:34 156.09045:21 162.70758:19 163.05959:43 163.07303:18 163.22092:18 168.95117:67 168.96115:30 170.94221:21 172.07692:151 173.07262:18 173.0822:20 173.10023:23 178.01778:22 185.03842:21 186.01221:16 195.02921:125 197.6479:16 199.00012:21 218.05055:20 219.05487:18 220.05637:145 220.06683:153 220.07475:46 220.27577:20 221.05962:28 221.07326:20 222.05833:17 236.07156:38 236.08157:17 237.05211:16 239.77823:16 242.99925:22 246.13565:18 249.93636:26 250.45856:25 252.02158:16 252.03743:118 254.04808:17 256.00711:20 258.9996:23 259.01352:156 261.00983:16 267.01587:49 271.08829:18 274.98517:214 282.03784:39 282.46957:18 285.01355:16 285.02728:60 287.58823:19 290.19623:17 290.97092:16 290.98407:63 292.97653:17 299.51999:17 300.06006:18 307.48456:50 315.05905:55 320.11707:18 330.99167:18 385.69635:17 398.14493:16 400.07193:17 414.05219:23 414.08765:2843 415.0712:123 415.0914:260 415.62485:17 416.08228:293 416.09839:183 417.08453:54 417.38892:17 424.70221:17 463.05951:191 463.08502:73 464.06207:18 465.06989:17 473.41425:27 476.50476:20 477.00574:17 477.02859:20 477.9635:16 478.08545:11303 45683 44178 44295 60451 59139 61647 95645 103671 104052 65356 67325 63742 24922 25825 24974 39530 39365 39709 28407 28283 30263 41487 46234 47699 22044 22123 22648 16663 17531 16284 26255 25995 28072 35491 35990 34939 125365 129315 135015 34273 37190 35653 73261 69134 78444 84048 82300 83720 21055 20544 20765 36790 36695 35606 41148 43065 42742 78983 65284 77865 72920 73357 72192 19534 19317 20048 19696 19336 683 800 729 869 1486 1575 1502 X485 485 Shoot_Neg_393 393 4.88 478.0875 Query-1333_AT_LeafStem_Neg-698 Glucoibarin 15.75806452 2.14254386 [M-H]- 0.4266667 TRUE C15H29NO10S3 Glucosinolates LQZALQLZOQQFGM-UHFFFAOYNA-N O=S(C)CCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) MS/MS spectrum is matched but RT is different -1 -1 880.4348 752.3622 200 Cvi_0_S01_1_FDDAn 478.08737:1944 479.09072:387 480.09408:256 59.00925:21 96.95959:18 290.9758:16 414.0882:37 416.10211:17 478.05795:21 478.07898:120 1277 1058 1146 1944 1905 1906 716 549 562 1051 1032 907 1491 1814 1758 750 708 585 859 769 875 1514 1214 1235 1028 1116 1090 859 766 872 912 743 724 702 587 819 1954 1868 1854 900 1053 808 1189 1051 1076 1878 1727 1713 1110 1296 1290 399 457 451 123 135 150 913 866 841 435 330 671 774 612 714 693 628 994 1336 1412 1436 2553 2522 2575 X486 486 Shoot_Neg_399 399 4.19 480.0638 Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- Glucomalcomiin; LC-ESI-ITFT; MS2; HCD; CE 40.0 eV; [M-H]- 12.64666217 4.073631625 [M-H]- 0.16 TRUE C17H23NO11S2 Alkylglucosinolates CGAALQATDWOQFD-LDADJPATNA-N OCC1OC(S\C(CCCOC(=O)C2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O MS/MS is matched (from public library) -1 -1 497.5081 925.8795 1000 Ty_0_S24_3_FDDAn 480.06256:11789 481.06591:4147 482.06927:2707 79.95361:70 79.95981:25 84.04385:73 95.95112:176 95.9549:76 96.96034:703 97.94381:84 98.22148:17 98.95434:149 98.9593:73 101.02634:18 113.02535:27 113.92924:20 121.02515:203 121.03265:45 122.02656:17 132.00711:18 141.045:27 179.99545:39 182.97655:20 195.04065:37 195.97867:144 196.88245:17 196.97456:20 197.97313:20 197.98486:17 206.04575:27 240.99438:22 257.33191:18 259.02429:20 272.97305:18 284.01498:29 314.76581:20 320.00055:17 342.99103:21 358.03256:77 359.03702:22 384.06342:21 393.99451:21 396.9761:19 447.05835:18 448.04697:81 449.03836:16 449.05978:23 478.06448:239 479.05853:142 479.08771:91 479.96475:38 480.05945:1168 3655 3946 3870 6959 6311 6764 4593 4436 3913 3546 3874 3971 5184 4766 4954 8820 7540 7966 8188 8996 8533 2207 2063 2173 4325 3780 4502 6534 5952 6455 4130 4031 4163 10388 11000 10868 4604 4548 3962 4303 5248 4427 2575 3220 2935 1482 1694 1501 2874 3107 3288 4860 4453 4434 8651 9215 9910 18013 18198 18755 8783 8750 10889 5177 4498 5128 8713 7571 5378 5664 6661 6546 9248 10012 9141 X487 487 Shoot_Neg_406 406 8.54 485.2751 Query-1349_AT_LeafStem_Neg-713 MGMG 16:3 27.90243902 6.92733564 [M-H]- 0.48 TRUE C25H42O9 MGMG LJVATEUJGAWSPM-UHFFFAOYNA-N O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC -1 -1 923.162 773.0109 333.3333 Fei_0_S05_1_FDDAn 485.27408:2155 486.27743:747 487.28079:66 249.18471:217 249.19505:72 250.183:25 250.19469:65 253.08664:30 253.09547:44 253.10635:16 883 751 640 1774 1700 1908 1527 1329 1289 7856 7811 8008 2261 2327 2348 2155 2187 2287 4420 4803 4562 3952 3958 4041 813 843 868 1714 1394 1318 681 627 666 345 351 340 1074 1002 1083 738 749 777 1428 1424 1291 306 326 286 613 601 552 746 757 839 709 682 697 4404 4158 3993 1170 1307 1201 1165 1155 1156 707 656 5378 5664 6661 6546 9248 10012 9141 X492 492 Shoot_Neg_416 416 3.14 492.1033 Query-1371_AT_Root_Neg-643 Glucohirsutin 3.773755298 1.867781475 [M-H]- 1 TRUE C16H31NO10S3 Glucosinolates GPMDJOOLATZDQL-UHFFFAOYNA-N O=S(C)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) -1 -1 990.8937 990.7173 1000 T540_S21_3_FDDAn 492.10294:129820 493.10629:38922 494.10965:31202 54.31551:18 66.96491:25 68.01495:26 69.0392:16 69.06982:20 74.98923:343 75.11034:20 76.98952:55 79.07648:55 79.95676:336 80.45182:18 81.95547:24 85.02892:16 89.02254:46 95.95218:1827 96.86812:16 96.9592:4304 97.0302:38 97.94498:33 97.95181:88 98.10231:21 98.95317:156 98.95847:111 98.96659:18 101.02195:43 119.02971:79 119.04069:16 119.07896:20 127.92007:38 127.92552:16 128.93222:30 135.9691:22 138.96889:98 145.04443:54 145.05334:86 149.8515:16 163.0582:34 165.06859:16 165.21149:21 168.95061:58 168.98369:21 169.9893:28 171.08044:23 186.08818:44 186.09904:87 190.58347:19 195.03586:211 195.97302:20 196.04129:26 203.08694:25 205.05498:29 205.48061:16 205.9435:33 206.04428:39 206.05107:22 207.05519:18 209.7543:20 211.0213:28 218.07611:62 219.35545:27 223.52831:18 227.0197:22 232.05338:23 232.06607:22 233.07092:103 233.08405:21 234.01112:20 234.07881:1424 234.31097:18 235.01883:37 235.08601:143 236.07787:56 239.47914:18 241.99907:25 248.86003:22 250.09309:201 252.0768:32 252.17628:16 259.01257:257 260.0105:16 260.99542:17 261.19403:16 264.54102:23 264.93637:29 266.04541:131 266.0556:51 266.06976:16 266.16025:28 267.04288:20 268.04825:22 268.16473:27 271.18628:16 274.98276:143 274.99744:74 275.03217:31 276.97821:31 279.00684:16 281.03958:17 287.14465:47 290.97107:20 290.9819:81 291.99298:68 296.01633:18 299.05807:26 301.04404:33 302.04761:18 316.07495:45 333.65283:16 359.35886:20 386.05048:17 386.3165:51 396.87723:20 400.08057:29 412.14291:23 413.14404:23 428.10489:3043 428.15033:16 429.09949:286 429.11191:672 429.4693:17 429.66873:16 430.07187:42 430.10126:515 430.93805:25 431.06146:21 431.0784:33 431.10333:56 439.73615:25 445.06848:17 450.74341:33 457.13217:17 477.07968:195 477.10059:68 478.05942:22 478.09299:62 479.07169:126 480.07205:16 481.07788:17 484.42621:17 486.8002:17 491.04648:28 492.04193:43 492.10272:18590 154465 150225 160874 225649 238147 268730 360252 381104 314439 194219 159772 212878 113777 116236 108567 298115 293661 283510 216265 204041 205467 189515 201345 214969 190927 195666 186973 115408 129514 128140 111946 106656 100987 246885 232592 248853 204134 228103 224760 306180 328496 328104 171734 172607 165608 202695 194296 193911 138392 136844 144110 144747 155758 147526 298697 301384 317670 378180 377906 364143 356332 376208 376442 126326 130700 129820 139032 136986 973 614 806 743 731 787 580 X395 395 Shoot_Neg_44 44 4.58 163.0392 3-Hydroxycinnamic acid 3-Hydroxycinnamic acid 9.091666667 3.19941349 [M-H]- 0.01333333 TRUE C9H8O3 Hydroxycinnamic acids KKSDGJDHHZEWEP-UHFFFAOYSA-N OC(=O)C=CC1=CC(O)=CC=C1 MS/MS spectrum is matched but RT is different -1 -1 940 567.5498 250 Pna_17_S20_2_FDDAn 163.03915:1091 164.0425:224 165.04586:74 119.05098:49 211 237 258 218 191 202 335 399 415 355 351 354 351 383 356 288 291 263 238 478 382 357 241 256 405 357 341 307 334 246 361 353 368 394 336 276 361 429 346 281 209 256 286 119 250 385 432 426 339 305 333 268 224 279 399 443 208 797 734 749 968 1091 1025 218 171 230 433 529 1892 1471 1634 1428 1456 1561 1390 X495 495 Shoot_Neg_444 444 3.46 508.0978 Query-1415_AT_Root_Neg-702 8-(Methylsulfonyl)octyl glucosinolate 11.32619048 2.503684211 [M-H]- 0.7866667 TRUE C16H31NO11S3 Glucosinolates OZKVQSNRAFPWMK-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCCCCCCS(=O)(=O)C)SC1OC(CO)C(O)C(O)C1(O) -1 -1 658.08 897.7788 666.6667 Mr_0_S19_2_FDDAn 508.09741:2270 509.10076:1297 510.10412:949 79.95702:39 95.95216:54 96.96003:128 125.0931:21 138.97041:20 259.01682:48 285.9082:16 294.98398:20 305.02777:20 315.54065:17 346.03195:16 508.08942:134 492 497 424 1183 921 1393 3377 2903 2690 2155 2331 2044 427 419 444 4172 3509 4379 1324 1127 1383 2587 2582 2580 761 839 1160 833 1104 884 617 540 515 1387 1196 1213 2928 2999 2978 1573 1622 1534 2705 2605 2776 2762 2896 2770 1800 2041 2039 1619 1503 1508 4586 4632 4757 2394 2270 2053 2648 2479 2471 2007 1900 2058 1534 1089 2853 2713 3220 3181 4035 4398 4347 X496 496 Shoot_Neg_445 445 2.93 508.0981 Query-1415_AT_Root_Neg-702 8-(Methylsulfonyl)octyl glucosinolate 43.82317073 3.697016461 [M-H]- 0.76 TRUE C16H31NO11S3 Glucosinolates OZKVQSNRAFPWMK-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCCCCCCS(=O)(=O)C)SC1OC(CO)C(O)C(O)C1(O) MS/MS spectrum is matched but RT is different -1 -1 846.9709 862.2543 500 Pna_17_S20_1_FDDAn 508.09775:7187 509.1011:2395 510.10446:1706 95.95304:43 96.95973:249 147.04509:17 202.08876:29 250.06581:20 250.07524:16 259.01273:22 261.46783:16 274.99591:19 311.22861:16 316.05014:21 341.10651:19 350.98654:20 444.1095:21 445.10416:21 447.09573:35 508.09671:969 567 768 780 1385 1532 1601 2028 1996 2049 805 693 726 163 168 234 1782 1456 1981 2545 2554 2293 472 493 451 2762 2674 1944 458 410 467 1638 1577 1271 3358 3118 3350 3992 4128 3942 4444 4602 4389 1312 1316 1290 3109 3319 3401 3968 4013 3941 791 847 917 2103 1832 2235 2597 2515 2736 7187 7144 5920 2048 1742 1985 1297 1136 3680 3726 3717 3610 5723 5962 5491 X397 397 Shoot_Neg_47 47 4.15 164.0703 Query-142_MT_Flower_Neg-110 NA 33.27272727 4.268221574 [M-H]- 0.04 TRUE C9H11NO2 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 588.7233 872.4705 1000 Got_7_S16_3_FDDAn 164.0703:1464 165.07365:251 166.07701:0 103.05241:35 147.04115:23 164.06291:25 191 190 147 168 169 157 545 425 530 350 459 598 98 43 54 216 298 270 177 133 219 733 566 771 470 346 396 503 570 526 189 185 204 237 260 161 868 667 716 261 191 296 683 510 494 498 621 418 1383 1242 1464 208 207 253 386 289 343 432 439 489 285 197 211 721 641 579 443 457 1565 1778 1702 1870 1893 1660 1773 X499 499 Shoot_Neg_470 470 8.38 531.2805 Query-1464_ST_LeafStem_Neg-694 MGMG 16:3 10.93419551 3.995829858 [M-H]- 0.96 TRUE C26H44O11 MGMG LJVATEUJGAWSPM-UHFFFAOYNA-N O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC -1 -1 925.9927 904.8524 692.3077 Mib_22_S03_2_FDDAn 531.28088:28746 532.28423:7444 533.28759:2075 89.01984:19 104.30713:16 113.01711:23 131.69603:16 151.14732:16 162.0499:26 181.97214:20 205.19534:18 205.58501:16 207.20349:20 231.19162:22 235.07616:23 235.08572:52 249.1459:16 249.18498:2711 249.22359:16 250.18666:252 250.19836:98 251.18338:23 251.1938:25 252.07413:17 253.08577:174 253.09644:191 254.0948:28 255.09435:21 256.5719:25 365.27548:30 420.86362:26 476.66379:37 485.27832:837 486.26242:61 486.28259:153 487.2767:16 488.26242:26 488.28278:20 531.13574:20 531.27686:747 6117 5593 5375 10840 10109 10254 10376 9725 8486 27153 28746 27700 14211 13084 12607 10807 11898 12378 21150 21455 20452 15717 16000 16554 5922 6051 5933 7274 7746 8329 4984 5112 4859 2980 2869 2882 7228 7036 7179 6382 6659 6853 8182 8384 8070 2918 2628 2824 4517 4345 4241 5395 5846 5964 5346 5278 5280 21672 20786 22765 9389 9362 8632 7194 6596 6527 4919 5528 2853 2713 3220 3181 4640 4398 4347 X500 500 Shoot_Neg_471 471 8.54 531.2805 Query-1464_ST_LeafStem_Neg-694 MGMG 16:3 29.41111111 6.783700666 [M-H]- 0.6133333 TRUE C26H44O11 MGMG LJVATEUJGAWSPM-UHFFFAOYNA-N O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC MS/MS spectrum is matched but RT is different -1 -1 937.6887 874.6516 538.4615 Ts_1_S07_3_FDDAn 531.27905:6476 532.2824:1610 533.28576:482 235.08963:29 249.18483:886 250.19107:159 253.08568:23 253.09984:58 485.27048:166 485.29578:20 486.26566:27 486.27893:39 531.27228:114 1547 1088 1333 3051 3005 2927 2708 2381 2504 13235 12626 12638 3973 3997 3941 3910 3867 3900 7565 7130 7404 6724 6623 6476 1175 1457 1577 2643 2342 2364 1129 1061 1087 554 554 578 1566 1951 1989 1316 1222 1447 2432 2306 2095 552 616 449 976 1031 863 1356 1367 1125 1095 1207 1079 7462 6983 6933 2132 2211 2218 1776 1910 1773 1212 1179 4871 3967 4000 3930 4112 4159 4100 X501 501 Shoot_Neg_472 472 8.34 531.2814 Query-1464_ST_LeafStem_Neg-694 MGMG 16:3 11.8638052 3.995829858 [M-H]- 0.06666667 TRUE C26H44O11 MGMG LJVATEUJGAWSPM-UHFFFAOYNA-N O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC -1 -1 895.3303 884.9786 769.2308 Mib_22_S03_3_FDDAn 531.28064:27700 532.28399:7787 533.28735:1757 83.01173:24 89.02345:26 105.37243:17 135.60022:45 161.0414:18 179.05772:19 199.06444:31 217.07394:18 231.1729:20 235.08307:102 247.17964:37 249.18448:2815 249.20529:59 249.78401:18 250.18677:381 250.96201:18 251.18309:40 253.09279:729 254.09991:18 254.10898:20 256.10962:27 278.78378:22 326.89413:22 365.67892:30 457.36563:25 485.27274:721 486.27484:229 487.28745:33 498.27072:25 501.43521:19 504.10959:27 531.2782:527 5214 5593 5375 10840 10109 10254 10376 9725 8486 27153 28746 27700 14211 13084 12607 10807 11898 12378 21150 21455 20452 15717 16000 16554 5922 6051 5933 7274 7746 8329 4984 5112 4859 2980 2869 2882 7228 7036 7179 6382 6659 6853 8182 8384 8070 2918 2422 2824 4517 4345 4241 5395 5846 5964 5346 5278 5280 21672 20786 22765 9389 9362 8632 7194 6596 6527 4919 5528 12215 6969 7641 7317 10449 10170 10188 X502 502 Shoot_Neg_479 479 10.05 540.33 Query-1486_ST_LeafStem_Neg-714 LysoPC 16:0 14.52425373 3.392156863 [M-H]- 0.96 TRUE C26H47N5O7 LysoPC ASWBNKHCZGQVJV-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC -1 -1 847.9914 927.9917 857.1429 Bur_0_S02_1_FDDAn 540.32898:2409 541.33233:1026 542.33569:288 121.99512:22 224.06796:19 225.06252:22 242.08629:19 255.22865:229 256.22385:26 256.24219:39 257.23782:33 480.29727:82 480.3186:210 481.30093:40 540.32007:75 2387 2269 2353 4004 4001 4307 2409 2538 2574 6814 7604 7785 5462 5071 4774 2920 3203 3617 4578 4799 4583 3359 2801 3036 2123 2388 2053 2421 2324 2332 2510 2313 2139 2124 1502 2104 1821 1959 2629 2182 1892 1940 2030 2120 2608 2262 1995 2178 1421 1746 1692 1959 2038 2295 1407 1371 1409 652 715 535 1754 1526 1701 1248 1574 1656 1725 1831 4142 2181 2020 2391 2955 2950 2983 X398 398 Shoot_Neg_48 48 2.36 164.0709 Query-143_MT_Root_Neg-120 Phenylalanine 5.832366589 2.175465167 [M-H]- 1 TRUE C9H11NO2 Phenylalanine and derivatives COLNVLDHVKWLRT-UHFFFAOYNA-N O=C(O)C(N)CC1=CC=CC=C1 -1 -1 843.6027 835.9536 500 Pna_17_S20_2_FDDAn 164.07094:9124 165.07429:1488 166.07765:62 72.00776:53 91.05467:20 92.05917:22 103.05325:86 119.04086:26 119.04749:18 147.03635:85 147.0453:417 164.06888:298 4421 3883 4248 1723 1800 1868 2810 2957 2819 1918 2067 1892 1723 1793 1812 3035 3284 2719 5738 5007 5095 4622 4302 3855 5522 5829 6065 6558 6266 5668 8612 9047 8834 8238 8044 7959 3941 3986 3340 6779 7786 7179 2929 2753 2732 4142 4850 4488 4090 3744 3819 2591 2562 2819 5294 6131 5450 6655 7272 7420 10055 9124 8469 5688 5590 5091 6142 6783 784 1896 2068 2165 2092 2747 2781 X399 399 Shoot_Neg_49 49 4.26 165.0183 "3,4-Dihydroxymandelic acid" "3,4-Dihydroxymandelic acid" 141.4444444 6.7176781 [M-H-H2O]- 0.1066667 TRUE C8H8O5 Catechols RGHMISIYKIHAJW-UHFFFAOYNA-N OC(C(O)=O)C1=CC(O)=C(O)C=C1 MS/MS is matched (from public library) -1 -1 898.5042 898.5042 1000 Bla_1_S14_1_FDDAn 165.01833:1066 166.02168:350 167.02504:0 93.031:20 121.03082:127 165.0177:58 58 64 73 46 17 24 683 783 640 642 493 610 107 64 84 363 376 324 120 146 135 444 561 516 101 91 104 240 259 253 128 87 82 169 148 179 935 823 876 2201 2012 2546 1066 1324 1066 284 272 217 515 500 472 736 906 826 1034 1246 1088 622 612 586 410 414 397 323 259 346 566 532 3834 88 90 99 5 9 5 X504 504 Shoot_Neg_490 490 9.5 559.3109 Query-1531_GG_Root_Neg-1109 MGMG 18:3 9.767371601 3.21771585 [M-H]- 0.09333333 TRUE C30H44N2O8 MGMG HUSISCNTLUEZCN-UHFFFAOYNA-N O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC -1 -1 771.6498 902.1196 1000 UKNW06_460_S23_1_FDDAn 559.31171:2713 560.31506:681 561.31842:228 253.08916:45 253.09645:16 254.09438:16 277.21838:507 277.31384:16 278.21234:19 278.22302:35 278.94684:17 279.24115:20 504.2724:16 513.29352:146 514.29071:18 514.31476:20 515.31213:20 559.3111:33 2933 2970 2669 5468 5377 4839 4848 4843 4585 12580 11932 12932 7058 6902 6948 5908 5610 5491 10805 9869 9734 7968 7111 7488 3138 3092 2714 4914 4830 4882 2674 2645 2770 2050 2173 2030 4657 4116 4098 3356 3431 3886 4060 4395 4019 1323 1446 1465 2547 2193 2472 2730 3324 3194 2723 2614 2385 4214 4295 3537 4067 3947 3764 4252 4262 3999 2634 2640 12627 380 395 423 65 100 98 X505 505 Shoot_Neg_491 491 9.57 559.3117 Query-1532_MT_LeafStem_Neg-745 MGMG 18:3 9.767371601 3.219317899 [M-H]- 0.9733334 TRUE C30H44N2O8 MGMG HUSISCNTLUEZCN-UHFFFAOYNA-N O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC -1 -1 921.7489 916.0266 800 RRS_10_S13_1_FDDAn 559.3147:3356 560.31805:908 561.32141:232 253.08701:17 253.09608:23 254.10406:23 277.21542:283 277.22958:78 278.22498:78 279.22763:19 513.28864:17 513.30743:59 513.33197:18 514.31903:58 515.31836:34 559.29926:154 3249 2970 2669 5468 5377 4839 4848 4843 4553 12580 11932 12932 7058 6902 6948 5908 5610 5491 10805 9869 9734 7503 7111 7488 3138 3092 2714 4914 4910 4613 2621 2123 2770 2050 2173 2030 4657 4116 4098 3356 3431 3886 4060 4395 4019 1323 1418 1465 2547 2351 2472 2730 3324 3194 2723 2614 2385 4214 3822 3537 4067 3947 3764 4252 4262 4017 2634 2640 5075 1189 1226 1079 2659 2836 4072 X506 506 Shoot_Neg_492 492 9.39 559.3122 Query-1531_GG_Root_Neg-1109 MGMG 18:3 8.12434555 2.671400904 [M-H]- 1 TRUE C30H44N2O8 MGMG HUSISCNTLUEZCN-UHFFFAOYNA-N O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC -1 -1 875.8992 977.231 1000 Mib_22_S03_2_FDDAn 559.31085:12178 560.3142:4253 561.31756:644 113.03012:25 133.04636:20 191.18246:19 235.07629:20 253.09203:301 254.10312:46 272.30917:19 277.21454:1181 278.21848:242 279.22443:16 279.23492:21 359.00378:25 513.30634:236 513.33508:16 514.30084:32 514.32861:16 515.28601:123 548.34778:16 559.28021:16 559.30225:87 3993 4003 3815 7564 7459 7327 6811 6697 6228 12414 12178 11999 7711 7065 7502 6457 6182 6363 12287 11438 11401 7968 7848 8339 4436 4115 3868 5190 4830 4882 2779 2675 2649 2111 2113 1921 3624 3784 4029 4229 4407 4263 5378 5343 5235 1527 1915 1714 3464 3829 3698 3189 3721 3765 3548 3456 3613 5352 4647 4482 6799 6653 6234 5984 5524 5790 3642 3766 1726 2038 2076 2143 1733 1999 2134 X507 507 Shoot_Neg_496 496 8.86 562.3144 Query-1545_ST_LeafStem_Neg-770 LysoPC 18:3 7.458937198 3.995859213 [M-H]- 0.8666667 TRUE C31H41N5O5 LysoPC WKQNRCYKYCKESD-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCC=CCC -1 -1 955.713 955.1 1000 Kas_2_S17_2_FDDAn 562.3172:1932 563.32055:594 564.32391:85 224.07019:16 277.21558:234 502.29007:147 503.30313:42 562.29309:37 562.31079:28 3048 2944 2943 4143 4083 4307 4165 3847 3599 7720 7563 7555 6373 6396 6590 4305 4210 4514 6628 6270 5956 3701 3570 3393 1908 1863 1988 1562 1327 1434 1165 1761 1269 1174 1139 1961 1034 1038 1114 1395 1260 1312 1804 1718 1666 1321 1362 1180 1173 1163 2906 1908 1932 2038 1173 1302 1232 2209 1998 2003 3043 3087 3123 1310 1678 1662 1238 1223 388 175 274 180 77 106 94 X508 508 Shoot_Neg_497 497 8.69 562.3146 Query-1543_ZM_Leaf_Neg-687 NA 11.02675343 2.797651807 [M-H]- 1 TRUE C31H41N5O5 NA NA NA -1 -1 838.8491 997.0961 1000 Mib_22_S03_2_FDDAn 562.31305:13869 563.3164:5061 564.31976:1061 182.25658:23 224.05951:22 242.08273:95 277.21594:1709 278.21878:224 278.24921:19 279.22485:31 333.68176:39 502.29544:925 503.23999:21 503.28729:110 503.30661:140 504.29584:50 504.30798:86 562.20856:29 562.26776:24 562.31268:533 8200 7682 7385 10429 10489 9475 11707 10461 10327 13966 13869 13969 14795 14656 15250 11212 11209 11650 13370 13473 13731 8867 9401 9375 5453 5152 5707 3908 4039 3709 2515 2526 2301 2102 2070 2125 1382 1476 1706 3138 3764 3198 5567 5325 5552 2260 2018 1753 3358 3180 3006 5295 5281 5851 3368 3557 3261 7384 7395 6929 9443 9165 8907 5451 5122 5336 3438 3186 2508 2409 2229 2321 1847 1529 1682 X509 509 Shoot_Neg_501 501 9.3 564.3301 Query-1556_ZM_Root_Neg-577 LysoPC 18:2 10.07481854 3.153442852 [M-H]- 1 TRUE C35H43N5O2 LysoPC SPJFYYJXNPEZDW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC -1 -1 816.7509 922.0102 1000 Mib_22_S03_2_FDDAn 564.33081:16232 565.33416:4938 566.33752:1248 50.56367:20 53.51396:16 72.99141:16 116.92878:22 152.99382:22 153.0033:21 168.04451:35 168.05231:23 224.0778:20 225.05402:19 242.08066:20 279.23108:2098 279.25757:27 280.21829:38 280.23669:498 281.255:22 322.99963:17 433.88483:19 504.30801:1122 505.29626:58 505.31989:284 506.30307:20 507.31943:26 564.32715:580 10035 9659 9451 12425 12370 11992 11463 11024 10778 16344 16232 16557 15478 15682 16183 12129 11538 11247 18044 17353 16355 9269 9484 9345 6100 6143 5911 3996 3939 3719 2524 2618 2488 2210 2315 2516 1994 1790 1908 2717 3070 2672 5825 5970 5722 2167 2172 2441 3826 4020 4000 5497 5975 6250 3909 3601 3452 5183 5061 4275 8072 8352 8364 5313 5684 5576 3288 2838 2927 4020 4354 4076 5440 5540 5459 X510 510 Shoot_Neg_502 502 9.5 564.3304 Query-1554_LE_Ripe_Neg-788 LysoPC 18:2 7.355791067 4.175762785 [M-H]- 0.9733334 TRUE C35H43N5O2 LysoPC SPJFYYJXNPEZDW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC -1 -1 959.0706 969.605 833.3333 Sha_S04_3_FDDAn 564.32959:7264 565.33294:2950 566.3363:637 78.9561:33 168.04063:24 169.0423:16 224.06909:19 242.07256:18 242.08437:19 279.23459:889 280.23026:89 504.31293:787 505.31415:244 506.29007:16 506.30438:22 506.34244:25 507.32355:24 564.32281:197 4348 4406 4126 6377 6074 5850 4530 4144 4034 9602 9717 9536 7595 7217 7264 4558 4777 4988 7666 8032 7476 4117 3867 4428 2360 2605 2644 1854 1625 1698 1632 1464 1681 1492 1442 1333 1486 1437 1574 1358 1509 1491 2448 2389 2105 1625 1784 1320 1459 1569 1815 2486 2541 2327 1531 1445 1441 1698 1489 1345 3022 3200 3028 1800 1890 1916 1484 1569 3663 1889 1718 1681 2769 2253 2452 X511 511 Shoot_Neg_507 507 10.09 566.346 Query-1563_LE_FruitGreen_Neg-570 LysoPC 18:1 30.91463415 6.274752475 [M-H]- 0.2666667 TRUE C34H49NO6 LysoPC YAMUFBLWGFFICM-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC -1 -1 935.3103 836.6823 454.5455 Cvi_0_S01_2_FDDAn 566.34393:1441 567.34728:391 568.35064:65 281.22351:28 281.24756:250 282.25064:43 282.26498:16 506.3252:114 506.35193:17 507.33871:38 566.32568:19 969 897 979 1447 1441 1303 1356 1303 1071 2199 2160 2113 1216 1243 1556 1184 1261 1260 2532 2464 2535 764 1135 1104 518 503 731 482 315 375 125 130 149 220 166 276 160 105 136 206 135 174 385 404 436 174 133 81 241 185 317 370 295 320 245 265 194 152 219 109 534 508 320 621 709 753 178 155 298 604 501 569 866 661 614 X512 512 Shoot_Neg_513 513 4.06 577.1559 Kaempferol-3-O-rhamnoside-7-O-rhamnoside Kaempferol-3-O-rhamnoside-7-O-rhamnoside 4.112750544 2.104974638 [M-H]- 1 TRUE C27H30O14 Flavonoid-7-O-glycosides PUPKKEQDLNREIM-UHFFFAOYNA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O -1 -1 995.2531 996.7726 1000 Tamm_2_S22_3_FDDAn 577.15656:42279 578.15991:17494 579.16327:4348 86.23772:25 109.50315:16 115.08659:20 125.02532:33 151.01367:52 163.00183:19 166.21568:17 168.11455:19 176.99872:17 178.9939:55 186.06105:72 187.04039:30 193.05769:16 204.44919:21 211.0439:24 215.02885:23 229.04797:50 239.03854:35 241.29875:16 252.07028:25 255.04301:41 257.04578:57 258.04001:25 258.05862:22 275.79575:24 280.34555:17 282.90247:23 283.02319:1418 284.01657:75 284.03308:398 284.05844:24 284.66989:30 285.04065:3934 285.0708:25 285.08728:18 285.51981:23 285.63495:17 286.04214:917 286.14081:25 287.03882:40 287.04938:83 288.0567:20 296.91562:17 339.29175:16 346.96414:28 350.31375:16 356.24631:19 373.49219:19 395.85025:17 402.24039:21 429.42099:17 430.0675:109 430.09494:805 430.12747:21 431.06125:34 431.09634:2762 431.19696:20 432.05933:24 432.10141:568 433.09641:134 433.12042:81 433.13351:77 434.46402:29 438.59119:16 476.09692:46 572.52466:18 576.25952:16 577.15637:5503 52416 55232 52458 79838 79119 75725 48546 38238 45957 27811 26529 27206 29621 30704 29804 24094 28173 27378 52906 54387 54086 33324 34008 31101 35854 30383 29932 46643 55366 60228 44497 43963 41758 47980 48675 50177 34576 35975 34940 34086 40210 34184 30673 32038 30576 23368 22500 22875 55163 52901 56055 64931 59199 60039 32342 40490 34442 89712 88742 89306 65950 64667 66750 60975 53046 61064 46681 42945 1041 543 565 582 573 667 586 X513 513 Shoot_Neg_518 518 4.43 579.2078 Query-1597_ZM_Root_Neg-604 (+)-7-epi-Syringaresinol 4'-glucoside 102.2916667 5.146750524 [M-H]- 0.4666667 TRUE C28H36O13 Lignols-glycosides WEKCEGQSIIQPAQ-UHFFFAOYNA-N OC=1C(OC)=CC(=CC=1(OC))C2OCC3C(OCC23)C5=CC(OC)=C(OC4OC(CO)C(O)C(O)C4(O))C(OC)=C5 -1 -1 784.4368 814.6927 733.3334 T540_S21_1_FDDAn 579.20978:1594 580.21313:1055 581.21649:179 123.00757:18 163.04985:20 166.02458:28 181.05016:78 182.06099:17 209.05489:20 234.05914:23 249.08237:45 387.10754:23 402.12152:24 403.14749:18 417.15567:349 418.16238:65 418.48007:16 419.14279:16 579.13898:64 579.17407:20 579.19958:55 2353 1753 2408 282 375 418 1161 1242 1295 1588 1459 1754 47 58 47 1881 1667 1831 234 375 294 1353 1305 1096 1160 1538 1450 662 861 907 236 163 173 1199 1462 1425 4222 3556 3767 193 183 142 1668 1359 1391 965 903 954 4609 4815 4910 438 232 508 665 819 706 1875 1871 1781 92 111 124 1594 1445 1284 504 581 8613 4272 3860 4311 3135 2949 2977 X402 402 Shoot_Neg_52 52 3.76 172.0972 Query-165_AT_LeafStem_Neg-80 N-Acetylleucine-isomer A 435.7777778 14.18444846 [M-H]- 0.32 TRUE C8H15NO3 Leucine and derivatives WXNXCEHXYPACJF-UHFFFAOYNA-N O=C(O)C(NC(=O)C)CC(C)C -1 -1 816.9449 863.7448 1000 RRS_7_S09_2_FDDAn 172.09673:7844 173.10008:1157 174.10344:151 130.0746:26 130.08675:517 131.09148:41 172.09268:135 3022 3271 3129 145 150 203 528 691 621 763 707 721 3727 3708 3696 444 374 416 195 17 209 773 565 648 553 48 695 7308 7844 7579 2522 2445 2772 424 315 364 1147 1029 1038 319 319 384 536 649 495 449 453 451 1447 1567 1370 3553 3417 3560 513 340 356 3756 2941 2700 444 492 515 569 606 617 315 397 491 1076 1052 1218 1132 1377 1268 X514 514 Shoot_Neg_521 521 4.74 591.1713 Query-1619_AT_LeafStem_Neg-887 "1,2-di-O-sinapoyl-beta-D-glucose" 36.47903504 2.20712424 [M-H]- 1 TRUE C28H32O14 Sinapinic acid and derivatives KQDOTXAUJBODDM-UHFFFAOYNA-N O=C(OC2OC(CO)C(O)C(O)C2(OC(=O)C=CC1=CC(OC)=C(O)C(OC)=C1))C=CC=3C=C(OC)C(O)=C(OC)C=3 -1 -1 712.4318 718.8615 833.3333 Mr_0_S19_1_FDDAn 591.17175:59628 592.1751:33557 593.17846:9109 62.22757:18 71.01437:26 73.02573:21 83.01465:20 89.0265:16 92.75224:21 98.0322:29 101.0229:157 101.03097:36 109.02517:51 113.02374:73 113.02854:25 119.0093:34 121.02894:16 125.02115:106 126.99986:32 127.00661:19 127.99934:17 138.03537:17 143.00726:18 143.02553:23 143.03404:100 147.0407:33 149.02707:19 149.5952:16 151.02429:25 153.01591:21 153.05768:54 161.01646:20 161.04521:229 162.04791:18 163.04016:18 164.04814:618 165.04657:16 172.85468:25 174.99411:19 175.00267:60 176.00775:20 176.01665:23 178.05852:32 178.06688:16 179.06699:295 179.07678:77 179.45441:21 180.08128:25 181.05382:44 183.40092:26 183.98615:16 190.02771:666 191.03419:93 192.02663:17 192.04361:19 193.00848:20 193.01862:17 194.02454:19 195.06009:28 196.55748:16 202.05446:19 204.03658:16 205.01724:23 205.04985:3151 205.09418:20 206.04697:280 206.05576:291 207.04031:23 207.05713:72 208.02606:85 208.03555:266 208.07637:25 209.03653:39 210.04926:22 216.04207:18 218.04774:61 218.06178:18 219.06433:17 221.04198:16 221.08083:207 221.09293:31 222.05124:20 223.05995:3199 223.09116:18 224.054:148 224.06305:220 225.07047:53 228.37885:20 230.05783:33 231.23853:20 232.03186:32 232.04431:27 233.04736:17 233.08517:53 236.06963:67 236.10597:22 237.04153:16 237.07666:105 239.08788:20 241.05313:18 246.05045:32 247.05733:160 247.0735:22 248.06256:21 248.07782:35 249.06664:16 249.07654:24 249.08594:16 250.07619:17 251.08861:175 251.09949:72 252.09099:21 255.05678:16 256.06531:24 257.04608:19 262.05032:52 263.08459:55 263.09863:18 264.09204:17 265.06958:86 265.07874:61 266.0813:20 266.61374:29 267.07681:23 272.02652:16 273.0376:20 273.06763:27 274.04196:38 274.0488:18 275.05817:19 275.08224:49 276.06424:28 277.07153:788 277.11041:16 277.42096:51 278.06754:66 278.07574:30 279.09854:17 280.0672:23 281.0704:40 287.08804:41 287.10446:19 289.06912:84 289.07999:52 289.09766:30 290.06628:74 293.09067:20 295.07376:123 295.0874:321 296.07291:45 296.08771:54 297.08426:34 303.0784:17 303.08856:36 305.10352:109 306.11697:18 307.08194:419 308.08792:20 309.0892:39 311.59247:25 312.18433:16 319.086:41 323.10251:20 325.10107:20 326.09039:25 331.07849:179 332.07373:20 332.08884:17 332.11035:18 349.08325:324 349.09702:249 350.09409:279 350.11774:28 351.11081:17 364.16132:18 367.10358:392 368.09375:25 368.10815:144 369.09753:16 383.11243:22 385.11426:184 386.1181:63 387.15045:49 425.18051:16 440.1174:17 468.94351:16 470.1554:21 483.11539:18 483.14178:104 501.14905:41 503.44373:24 530.28748:31 573.15985:231 573.18262:110 574.15497:22 574.18042:37 574.2063:19 575.15765:18 583.71313:16 590.31836:25 591.17078:5075 24168 25548 25911 13833 13736 13702 41629 42656 37273 21279 21642 22518 15081 14823 15297 52051 50039 51436 47902 47607 48003 38583 41033 36579 2133 2175 1740 42691 47889 49121 15148 16797 15537 27840 28775 29342 24829 24987 25304 7517 10323 7742 27219 28541 27247 23553 22560 23134 27193 27990 28012 51934 49962 50755 36941 37185 34142 59628 52797 62464 15112 16107 15921 61015 57485 63510 46081 50246 722 481 610 594 983 879 1301 X515 515 Shoot_Neg_522 522 4.99 591.1716 Query-1619_AT_LeafStem_Neg-887 "1,2-di-O-sinapoyl-beta-D-glucose" 9.755234861 2.169876636 [M-H]- 1 TRUE C28H32O14 Sinapinic acid and derivatives KQDOTXAUJBODDM-UHFFFAOYNA-N O=C(OC2OC(CO)C(O)C(O)C2(OC(=O)C=CC1=CC(OC)=C(O)C(OC)=C1))C=CC=3C=C(OC)C(O)=C(OC)C=3 MS/MS spectrum is matched but RT is different -1 -1 729.8808 516.3154 666.6667 Mr_0_S19_2_FDDAn 591.17102:103425 592.17437:42954 593.17773:10996 70.59539:18 85.02754:17 99.00512:16 105.03058:18 106.43027:41 107.05167:22 108.01171:21 113.01995:22 121.02715:40 134.03221:18 134.03874:18 135.0412:17 140.65344:21 147.04091:21 149.00984:16 149.02519:238 149.63255:23 150.02415:18 150.03026:34 150.81528:20 161.04506:16 163.03796:79 164.04681:1296 165.04683:152 169.44371:17 175.00148:53 177.00854:28 177.01694:18 178.06076:76 178.74686:20 179.07153:757 180.07076:25 186.02841:20 190.02711:760 191.02899:78 192.03766:36 192.04665:16 192.9991:20 193.00821:27 193.01512:18 194.01006:26 202.05194:16 204.03886:18 205.0497:3641 205.29099:16 205.87234:16 206.05054:461 207.0298:130 207.05521:50 208.03601:1228 209.04242:138 209.57733:23 217.00089:18 217.00998:42 221.07817:66 223.00821:17 223.03546:19 223.06035:9242 223.83519:22 224.01859:16 224.06097:1105 225.05415:17 225.06554:119 230.55428:26 232.02356:22 232.03658:20 247.05399:16 247.06401:63 248.06114:63 249.07333:48 250.05467:26 251.05266:43 251.09785:19 256.53421:20 264.06152:18 266.06299:20 267.05972:17 267.07013:16 277.07013:24 277.08011:23 286.60175:16 289.06641:24 290.07657:19 290.09055:21 294.6434:23 295.08359:74 296.07678:28 301.05951:16 304.43439:52 307.08493:25 317.16238:16 317.88992:18 326.09583:17 327.66986:19 328.09235:20 335.7117:18 337.05167:264 337.09418:18 339.06534:51 343.27563:19 345.83081:17 349.08365:21 349.09741:48 350.08475:29 352.07632:705 352.09933:48 352.90549:17 353.07544:85 353.0928:84 354.06491:35 358.11893:76 366.5871:18 367.10245:4022 368.10703:735 369.08051:20 369.10703:184 383.20758:23 385.10059:68 386.10455:27 401.89294:47 412.02756:57 433.93039:19 435.01135:36 453.53964:16 475.09433:16 506.87866:17 581.91217:20 590.88959:20 591.17047:5880 55072 57334 56134 28216 27098 27026 55803 55638 54223 30310 32017 31029 18963 20206 20838 58580 58756 60476 41751 40502 40434 30172 29433 30143 11836 10601 10963 53431 53082 54893 23754 23600 23869 43148 41540 42880 42513 43254 41103 24420 22299 24869 63381 61876 61164 20613 20487 19732 52771 51515 52017 76600 74447 74132 49434 50966 48047 103049 103425 97443 57049 53326 55823 47664 47889 47230 83125 78079 641 611 529 619 878 921 944 X516 516 Shoot_Neg_523 523 5.22 591.1717 Query-1619_AT_LeafStem_Neg-887 "1,2-di-O-sinapoyl-beta-D-glucose" 27.91208791 3.398447953 [M-H]- 0.32 TRUE C28H32O14 Sinapinic acid and derivatives KQDOTXAUJBODDM-UHFFFAOYNA-N O=C(OC2OC(CO)C(O)C(O)C2(OC(=O)C=CC1=CC(OC)=C(O)C(OC)=C1))C=CC=3C=C(OC)C(O)=C(OC)C=3 MS/MS spectrum is matched but RT is different -1 -1 663.9904 545.232 500 Bur_0_S02_2_FDDAn 591.17145:6278 592.1748:2050 593.17816:721 84.04743:34 86.63408:17 143.03455:24 145.94774:31 161.04997:31 164.04695:89 179.08:62 190.01968:120 190.03194:25 193.08336:21 205.04185:56 205.05054:96 206.05453:63 222.05159:46 223.06006:441 224.05783:23 224.06615:24 263.08856:20 282.80054:23 337.077:20 349.09616:20 350.08322:18 352.08496:21 360.83136:24 367.10672:206 368.10736:78 370.09579:16 465.68842:20 501.13354:19 547.2829:24 573.19806:21 591.1347:46 591.16461:346 4585 4644 4333 1539 1552 1604 6577 6278 6382 2082 2121 2091 1472 1654 1504 4676 4286 4586 3405 3566 3516 2504 2247 2470 486 525 454 5271 4803 4950 1456 1409 1358 2879 2501 2741 3260 2903 3134 1224 1144 1190 4329 4638 4360 1621 1453 1474 3650 3850 3737 8673 8729 8612 5349 5352 5519 11997 11628 11864 2606 2632 2659 4478 4328 4344 12640 12498 2289 1856 1706 1653 1389 1364 1212 X517 517 Shoot_Neg_524 524 5.37 591.1718 Query-1619_AT_LeafStem_Neg-887 "1,2-di-O-sinapoyl-beta-D-glucose" 28.43212237 4.576792859 [M-H]- 0.9733334 TRUE C28H32O14 Sinapinic acid and derivatives KQDOTXAUJBODDM-UHFFFAOYNA-N O=C(OC2OC(CO)C(O)C(O)C2(OC(=O)C=CC1=CC(OC)=C(O)C(OC)=C1))C=CC=3C=C(OC)C(O)=C(OC)C=3 MS/MS spectrum is matched but RT is different -1 -1 758.9235 647.0589 541.6667 Pna_17_S20_1_FDDAn 591.17047:6592 592.17382:2413 593.17718:550 98.38092:41 101.02281:18 164.04477:22 190.02469:62 190.061:22 205.04819:468 205.05684:160 206.05055:17 206.0596:17 208.01416:18 208.0327:20 222.08618:18 223.05569:17 223.0692:70 232.04276:18 247.06793:18 247.07706:25 249.06583:29 277.05511:16 277.08221:17 278.0686:25 289.91449:30 307.08917:45 310.8782:19 349.10498:19 350.09952:18 351.08896:27 367.09854:72 368.09949:35 562.32104:18 573.15405:19 591.1701:247 10225 9902 10435 1505 3273 3339 11538 11110 11179 5538 5352 5881 3407 3346 3353 7785 7680 5930 5822 8589 5466 5869 5839 4144 1124 1097 1045 7007 6498 9071 5449 1766 4919 3623 8467 8541 5728 3154 3182 3113 2844 2990 6700 6847 6331 4157 3744 3780 6284 3824 3759 15466 14963 15347 12601 12687 12513 26820 29740 28772 6592 6707 6791 11317 11012 11258 9379 9763 9742 50743 52824 51735 47810 46296 46235 X518 518 Shoot_Neg_526 526 3.78 593.1509 Kaempferol-3-O-glucoside-7-O-rhamnoside Kaempferol-3-O-glucoside-7-O-rhamnoside 10.78578169 3.095143528 [M-H]- 1 TRUE C27H30O15 Flavonoid-7-O-glycosides JYXSWDCPHRTYGU-UHFFFAOYNA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O -1 -1 971.3137 991.0298 1000 Tamm_2_S22_3_FDDAn 593.15137:16811 594.15472:6558 595.15808:1871 117.74512:22 154.95361:20 174.03564:20 175.74449:34 199.39502:18 211.08559:22 227.76752:17 239.03224:16 255.0274:20 283.02423:670 284.01636:21 284.02893:109 284.04071:112 285.03241:257 285.04156:796 285.13354:16 286.03839:68 286.04959:77 287.03452:18 297.03915:22 339.18604:16 351.29611:17 370.51678:33 378.06512:18 380.54382:21 401.06384:40 430.09299:574 431.07144:50 431.099:548 432.10571:111 432.12949:16 433.11896:23 434.11618:34 447.08374:241 447.09778:332 448.0715:47 448.08606:93 448.09958:64 448.12671:25 449.08185:27 449.11676:20 455.28317:18 540.42889:16 593.02905:16 593.151:2813 11242 11178 11345 33621 33188 34288 15077 14419 13865 7911 8359 8383 5747 6037 6007 3764 3840 3213 24628 24803 23925 3585 4151 3178 6824 6862 6867 7587 6095 6168 3847 4117 3931 7763 9094 8383 5894 6198 5924 13682 13698 14625 3410 3260 3442 20990 21235 21180 6343 6728 6740 13907 13389 13603 10559 11078 11083 12647 12622 12361 18308 17689 20504 6479 5834 6410 20146 20006 1014 688 726 802 543 528 492 X519 519 Shoot_Neg_527 527 3.46 593.1511 Kaempferol-3-O-glucoside-7-O-rhamnoside Kaempferol-3-O-glucoside-7-O-rhamnoside 15.2601626 2.870030581 [M-H]- 0.2266667 TRUE C27H30O15 Flavonoid-7-O-glycosides JYXSWDCPHRTYGU-UHFFFAOYNA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O MS/MS spectrum is matched but RT is different -1 -1 854.4731 809.4708 545.4546 Got_7_S16_3_FDDAn 593.15057:1774 594.15392:1279 595.15728:225 227.02501:33 277.21152:16 281.05438:19 283.02051:20 283.03329:44 285.03711:115 285.05203:23 299.0603:21 431.0845:22 446.09332:16 447.09714:71 448.07693:16 549.20801:20 593.14905:426 482 479 571 1274 1181 1085 1231 1130 936 344 360 403 318 316 216 525 459 630 800 729 1018 291 235 372 373 432 509 1003 1253 1131 414 493 654 713 536 908 278 425 369 535 303 405 629 784 702 122 221 147 1587 1877 1774 935 898 827 575 553 457 1746 1151 1393 859 1024 759 1442 893 1301 686 794 6244 4433 4604 4337 13651 12846 14247 X520 520 Shoot_Neg_530 530 10.49 593.2707 Query-1644_GU_Root_Neg-1355 C27H46O14 22.95275591 5.479323308 [M-H]- 0.02666667 TRUE C27H46O14 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 676.2394 820.0151 571.4286 Bor_4_S06_3_FDDAn 593.27136:1545 594.27471:334 595.27807:69 152.98755:19 171.00735:34 223.00096:20 241.01129:25 277.21866:49 551.05792:18 593.25616:65 533 485 474 1029 1077 992 879 757 951 2818 2675 2915 1393 1522 1285 998 784 823 1884 1570 1545 1397 1619 1664 359 412 362 564 606 549 233 167 231 269 223 201 431 466 432 256 285 281 713 736 685 185 158 126 214 257 198 242 332 349 256 285 219 1604 1440 1502 510 532 550 596 560 389 415 343 1920 1858 2467 2140 2374 2033 2645 X521 521 Shoot_Neg_535 535 3.89 609.1439 Kaempferol 3-O-sophoroside Kaempferol 3-O-sophoroside 570.1666667 100.6176471 [M-H]- 0.04 TRUE C27H30O16 Flavonoid-3-O-glycosides LKZDFKLGDGSGEO-UHFFFAOYNA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O -1 -1 852.8145 892.91 461.5385 Ler_S11_2_FDDAn 609.14465:3421 610.148:1213 611.15136:337 229.04495:20 249.94559:16 252.46902:18 255.02785:20 258.0484:22 284.02661:71 284.03613:151 285.03778:44 306.07993:28 312.82367:18 429.08878:19 449.15778:38 609.11322:38 609.14227:583 16 34 19 24 32 34 32 27 37 8 5 18 14 16 28 70 38 63 68 78 93 32 28 16 40 33 33 64 42 67 12 48 34 3302 3421 3081 28 42 29 18 18 17 34 35 65 11 17 10 40 33 51 33 44 13 54 66 52 56 18 102 31 23 40 46 39 34 16 30 69 110 109 122 836 856 801 X522 522 Shoot_Neg_536 536 3.54 609.1464 Query-1675_AT_LeafStem_Neg-920 Quercetin 3-(2-glucosylrhamnoside) 14.72789116 4.727074236 [M-H]- 0.2 TRUE C27H30O16 Flavonol O-glycosides-Flavonol+4O DFNXNCCYQRPZMD-UHFFFAOYNA-N 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 -1 -1 832.6871 878.7525 588.2353 Bor_4_S06_1_FDDAn 609.146:1992 610.14935:825 611.15271:286 151.00764:18 153.01215:20 216.03426:17 271.0094:20 299.02039:50 300.01666:16 301.03497:73 301.05679:17 309.34326:18 342.10043:22 405.54572:29 446.08041:16 447.0802:42 447.1077:44 448.06616:32 463.07785:20 463.0939:26 544.25159:17 609.14282:376 1033 955 1113 1233 1467 1335 1320 1324 1183 348 360 370 201 193 214 246 303 226 1992 2165 2081 511 472 450 500 661 612 362 458 353 455 476 676 492 493 658 207 159 146 561 433 470 216 202 250 372 338 384 391 321 389 206 149 181 1301 1159 1016 445 483 533 1529 1265 1443 324 195 195 768 924 1145 1191 1100 989 778 863 867 X523 523 Shoot_Neg_538 538 1.98 611.1434 L-Glutathione (oxidized form); LC-ESI-QTOF; MS2; CE L-Glutathione (oxidized form); LC-ESI-QTOF; MS2; CE 50.36734694 8.012987013 [M-H]- 0.06666667 TRUE C20H32N6O12S2 Peptides YPZRWBKMTBYPTK-BJDJZHNGSA-N N[C@@H](CCC(O)=N[C@@H](CSSC[C@H](N=C(O)CC[C@H](N)C(O)=O)C(O)=NCC(O)=O)C(O)=NCC(O)=O)C(O)=O MS/MS is matched (from public library) -1 -1 906.9417 829.6411 500 Pna_17_S20_3_FDDAn 611.1452:2419 612.14855:678 613.15191:316 86.02424:30 146.04085:22 179.04884:29 215.02521:17 242.08415:19 254.08345:52 272.082:115 275.68909:17 288.06052:18 304.07083:31 306.06985:95 306.0885:43 441.02185:20 611.11328:38 611.14471:292 166 125 141 84 52 48 409 344 305 238 206 207 156 138 156 372 464 382 270 266 308 285 260 373 147 157 191 148 159 172 318 371 280 277 233 357 318 418 392 216 324 397 361 427 358 361 249 240 311 307 247 665 637 638 442 472 485 2046 2062 2203 2468 2231 2419 301 365 437 311 322 419 272 309 374 253 224 259 X524 524 Shoot_Neg_549 549 9.3 636.2604 Query-1749_LE_Ripe_Neg-893 NA 12.34319527 3.430921053 [M-H]- 0.2933333 TRUE C23H50N3O11P3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 838.7059 848.5597 750 Bor_4_S06_2_FDDAn 636.26202:1920 637.26537:712 638.26873:157 116.92869:323 117.92673:17 635.33899:17 636.25305:104 1162 1121 1137 1350 1341 1298 1365 1381 1176 1405 1640 2086 1872 1523 1794 1388 1319 1442 1737 1920 1892 1103 909 902 484 608 556 387 376 481 347 274 281 220 220 168 202 266 234 361 323 289 829 643 550 212 209 187 388 449 388 633 755 767 400 417 433 671 575 402 917 783 921 535 631 542 354 349 3181 1950 1653 1935 1111 1074 1060 X403 403 Shoot_Neg_55 55 3.3 175.0608 Query-180_AC_Leaf_Neg-92 2-Isopropylmalic acid 177.5333333 55.47916667 [M-H]- 0.04 TRUE C7H12O5 Dicarboxy fatty acids BITYXLXUCSKTJS-UHFFFAOYNA-N O=C(O)CC(O)(C(=O)O)C(C)C -1 -1 847.1943 333.3423 250 Bur_0_S02_1_FDDAn 175.06061:2564 176.06396:151 177.06732:0 115.04228:88 131.07457:17 157.04613:18 68 102 89 48 44 50 2564 2663 2371 93 70 67 57 73 42 52 43 39 72 44 47 43 39 48 43 37 45 40 68 41 34 25 14 40 28 31 64 84 64 38 38 49 59 66 59 41 76 39 81 60 51 41 51 87 45 47 58 84 97 117 52 62 62 16 26 26 42 59 434 462 517 576 289 338 333 X527 527 Shoot_Neg_560 560 4.4 677.1351 Query-1845_AT_LeafStem_Neg-1006 C30H30O18 55.88329519 2.381607178 [M-H]- 0.96 TRUE C28H42N2O5S6 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 828.0939 822.551 731.7073 Mr_0_S19_1_FDDAn 677.13403:20561 678.13738:8776 679.14074:3537 58.2078:16 115.00216:239 115.13295:19 115.14838:23 115.23612:17 115.80502:40 118.74111:16 125.73354:16 133.01219:2331 133.07944:23 133.37987:16 134.01591:110 135.00552:26 135.0163:62 136.29564:16 147.04678:79 149.01923:18 149.02649:20 153.05569:52 154.03841:18 163.04683:27 164.04433:88 165.04877:19 177.05351:49 178.0546:53 178.06287:128 179.06084:40 179.07266:83 180.07545:23 181.04782:37 188.05327:18 189.04822:84 189.05722:90 191.03484:34 192.5174:16 193.12605:37 203.07399:43 203.08105:18 205.07294:18 206.05112:54 206.06274:17 206.10078:17 208.04604:16 218.39743:35 219.67941:16 222.04756:193 222.05591:281 222.65871:16 223.0598:3548 224.06061:403 225.05818:17 225.0674:16 225.35301:20 242.98138:34 243.03641:18 247.03363:16 258.00574:20 302.35342:28 303.04831:23 321.05811:17 322.05804:18 326.08344:20 327.07944:16 327.1015:27 327.98737:19 338.05801:61 338.07224:113 339.0708:1767 340.06876:92 340.086:109 340.0997:36 341.07025:115 341.08435:29 341.10696:17 342.07214:20 342.11411:21 355.11264:16 355.13574:27 357.1221:25 357.13806:16 357.68796:16 358.13416:20 369.06564:101 378.25507:20 383.10666:19 396.0556:20 397.04803:25 397.06693:74 400.33887:16 401.12744:109 402.12341:36 403.11832:17 411.06921:20 412.06592:57 412.08139:26 412.56595:17 413.07358:63 427.06104:19 427.10434:736 428.10355:188 428.11884:112 429.09976:24 430.09961:29 438.79782:22 445.11786:95 446.11279:45 517.11011:17 517.13806:23 529.8736:32 561.14331:37 562.14154:37 565.15082:19 676.1969:16 677.1076:115 9793 10241 10125 7667 7660 7310 14324 15032 15221 4425 4382 4584 10758 10000 10254 436 464 556 14763 14354 14903 6359 6658 6438 11334 11693 10751 11457 11099 10898 9747 9215 9412 12667 11719 12445 8958 9165 9617 11630 10923 11076 13281 12796 12698 9603 9660 9604 8836 9172 9308 8555 9075 8523 17202 16919 17041 20561 21472 21178 22921 24421 23780 8925 8894 9400 13259 13131 2835 3599 3967 3945 5347 5704 6295 X528 528 Shoot_Neg_565 565 9.63 699.3799 Query-1893_MT_Flower_Neg-1640 NA 12.82876712 2.691091954 [M-H]- 0.3333333 TRUE C38H56N2O10 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 502.4941 874.699 800 Ty_0_S24_1_FDDAn 699.38623:1132 700.38958:694 701.39294:201 71.00988:18 125.02574:26 235.07487:16 238.88948:24 255.2238:33 307.08078:20 311.73279:16 397.13269:93 415.10519:20 415.14349:16 583.23657:27 653.33044:16 653.35419:35 653.37958:124 654.36975:37 656.39056:23 178 145 146 439 391 359 385 354 284 1603 1873 1805 646 809 733 613 712 688 1506 1567 1356 1538 1652 1832 371 322 425 696 725 508 1255 1307 1401 1487 1287 1530 1470 1278 1447 1041 1156 1117 852 991 886 492 530 397 497 396 399 359 512 459 539 495 627 486 485 407 1012 1001 1035 358 610 449 466 439 376 350 317 297 27 18 103 X529 529 Shoot_Neg_573 573 8.76 721.3636 Query-1935_LE_Ripe_Neg-1036 DGMG 18:3 14.77118644 3.797385621 [M-H]- 0.4133333 TRUE C40H54N2O10 DGMG MPSGDHOYFIUPSO-UHFFFAOYNA-N O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC -1 -1 816.3448 887.4669 631.5789 Mib_22_S03_1_FDDAn 721.36389:2858 722.36724:1123 723.3706:399 89.01988:22 125.02708:20 131.02931:16 137.0052:28 143.03441:31 165.03101:66 255.22589:21 255.23555:16 277.21194:52 287.06186:16 319.18988:17 323.11996:18 336.53119:16 397.13681:341 398.13589:36 401.03433:16 415.14343:61 415.17291:39 416.14911:53 452.56503:31 675.3631:248 676.33484:76 676.35956:197 677.37622:63 719.48602:24 720.38428:17 721.34595:80 438 379 359 780 685 706 508 447 398 2858 2753 2623 918 1060 1132 750 589 628 2070 2013 1805 1951 2375 1992 347 426 521 1595 1579 1345 873 969 851 459 511 484 3486 3379 3303 730 810 987 2041 2036 1623 321 235 304 1089 991 1081 888 898 755 817 626 711 2754 2486 2443 1175 907 954 1137 1010 1153 1001 886 2606 1434 1308 1389 1167 923 1099 X530 530 Shoot_Neg_574 574 8.54 721.3643 Query-1936_ST_LeafStem_Neg-1086 DGMG 18:3 10.65665236 2.595922635 [M-H]- 0.88 TRUE C40H54N2O10 DGMG MPSGDHOYFIUPSO-UHFFFAOYNA-N O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC -1 -1 836.6032 879.6143 461.5385 Mr_0_S19_2_FDDAn 721.3623:4376 722.36565:2107 723.36901:488 89.02493:32 101.02314:24 113.02149:33 119.02903:70 125.02223:24 157.04816:20 161.04291:23 161.05078:28 189.04021:25 219.04858:24 228.07312:29 235.07919:80 255.23058:43 277.22055:95 277.25153:35 278.21951:48 278.23126:16 397.13538:372 398.13986:24 399.13995:35 400.13391:18 415.12991:37 415.1489:85 416.13391:44 545.27533:30 675.35895:288 675.38257:73 676.35242:57 677.35242:16 720.34204:27 721.3443:33 837 778 743 1588 1138 1543 1272 1188 1138 4302 4531 4532 1846 1977 1983 1263 1399 1401 3201 3048 3003 3007 2894 3182 1129 1062 882 2215 1956 2045 1857 1828 1756 1327 1397 1296 4966 4798 4708 2155 2116 2246 3397 2935 3038 571 738 465 2005 2316 2014 1284 1035 1391 1564 1520 1364 4289 4376 4261 3016 2730 2787 2152 2079 1913 1722 1741 2606 1434 1333 1389 1167 945 1099 X531 531 Shoot_Neg_579 579 3.35 739.2083 Query-1969_AT_LeafStem_Neg-1057 Robinin 6.574022045 2.002897215 [M-H]- 1 TRUE C33H40O19 Flavonol O-glycosides-Flavonol+3O PEFASEPMJYRQBW-UHFFFAOYNA-N 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 -1 -1 970.853 965.4358 857.1429 Kas_2_S17_2_FDDAn 739.20892:25601 740.21227:11849 741.21563:3281 115.48212:22 126.02944:26 138.00591:16 152.00587:35 178.99394:25 193.01816:22 255.04031:16 283.01797:277 283.03217:127 283.52701:19 284.00616:38 284.03226:911 284.06876:17 285.01245:53 285.03516:153 285.04611:108 286.03802:59 287.03864:17 292.74121:23 303.99124:16 309.05734:18 326.79526:25 327.05109:17 328.39255:21 333.03134:34 356.62241:18 359.49554:25 367.74585:26 387.20963:21 393.0589:36 429.07639:83 430.09036:453 431.095:62 431.11301:68 432.10669:48 446.35065:28 447.10312:23 457.18793:20 464.00665:18 473.10617:21 549.93439:19 578.15741:20 593.15155:2977 594.12256:68 594.15149:728 594.27423:19 594.52887:16 595.15704:54 595.17932:22 596.08453:18 596.14294:26 635.13953:21 739.20758:4091 16409 16555 16415 17153 16966 16171 13572 14691 15071 9410 8932 8326 4761 4626 4686 13241 12035 15715 12046 11762 11514 8228 7689 6989 8909 8449 6937 22086 22444 23189 10428 10246 10602 13028 12359 13181 29165 27159 29404 10891 11937 11277 16144 15699 14436 11487 11175 10456 24086 25500 24712 22371 25601 23194 6347 6711 5937 25809 25957 27807 22740 22280 21981 17176 15241 17039 15187 14824 702 726 871 753 1385 1430 1349 X532 532 Shoot_Neg_580 580 3.88 739.2095 Kaempferol-3-O-robinoside-7-O-rhamnoside Kaempferol-3-O-robinoside-7-O-rhamnoside 20.22012579 5.803249097 [M-H]- 0.1066667 TRUE C33H40O19 Flavonoid-7-O-glycosides PEFASEPMJYRQBW-UHFFFAOYNA-N CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O MS/MS spectrum is matched but RT is different -1 -1 543.4301 860.2472 666.6667 Ler_S11_1_FDDAn 739.20947:3215 740.21282:1558 741.21618:304 145.60678:38 191.03561:16 281.07172:17 285.0401:111 334.13333:17 353.0817:42 353.09464:20 354.08694:23 419.35962:19 431.09283:66 498.71039:24 533.13562:21 577.14294:22 593.14545:16 593.16058:17 595.15753:19 596.17743:23 737.26172:20 739.20789:396 560 582 554 570 844 730 969 838 801 414 376 379 305 263 281 520 572 506 357 388 361 503 523 595 518 452 622 804 620 558 450 451 408 3215 3079 3049 332 369 245 428 485 382 771 526 627 218 158 199 907 956 845 540 593 688 739 496 692 1975 1612 1333 874 809 879 680 667 553 478 353 1636 2322 2042 1905 2968 3033 3261 X533 533 Shoot_Neg_590 590 3.54 755.2034 Query-1994_ST_LeafStem_Neg-1136 Kaempferol 3-gentiobioside 7-rhamnoside 342.5733333 5.004479938 [M-H]- 0.6 TRUE C33H40O20 Flavonol O-glycosides-Flavonol+3O QFSDWLPMRWDFID-UHFFFAOYNA-N 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 MS/MS spectrum is a liitle bit different -1 -1 531.0901 880.8105 714.2857 RRS_7_S09_3_FDDAn 755.203:15255 756.20635:10406 757.20971:2566 66.17404:31 128.03343:29 151.01108:30 169.85423:27 176.87764:27 178.99458:20 255.03986:20 257.04822:37 283.01123:19 283.02493:80 283.064:27 284.03241:24 285.04068:995 286.03992:250 286.26657:26 287.04352:22 299.05621:20 327.04266:54 385.1102:19 421.85684:24 430.09518:45 431.07645:126 431.10211:42 432.1015:43 433.09375:30 433.12003:17 449.10135:20 469.12512:38 509.61804:44 594.48474:20 608.40375:16 609.14777:1464 609.19189:42 610.14594:760 611.12665:37 611.15417:94 739.98596:16 755.20245:2552 388 413 472 101 82 147 3486 3462 3598 112 111 171 5056 4621 5134 9903 10131 10424 272 274 148 5506 4875 7945 15906 16849 15546 15703 14588 15255 5416 6224 5723 5741 7761 6874 8427 10266 10141 185 277 242 5759 4636 5272 267 360 294 16962 11484 14610 9663 8966 9388 105 242 132 25111 25693 24788 454 257 150 13374 16642 14552 217 341 346 203 181 223 624 601 712 X405 405 Shoot_Neg_63 63 1.85 180.066 Query-212_ST_Tuber_Neg-31 Tyrosine 6.134765625 3.406724512 [M-H]- 0.4133333 TRUE C9H11NO3 Tyrosine and derivatives OUYCCCASQSFEME-UHFFFAOYNA-N O=C(O)C(N)CC1=CC=C(O)C=C1 -1 -1 911.8391 756.6741 375 C24_S12_2_FDDAn 180.06718:1724 181.07053:190 182.07389:32 119.05272:28 163.04181:65 180.02992:18 180.06142:80 567 704 726 701 656 587 782 778 874 685 514 724 924 1025 975 572 511 599 1500 1574 1439 1219 1322 1266 1306 1168 1508 762 958 880 2790 2792 2588 3086 3141 3035 1913 1724 1605 1108 1134 1372 847 768 823 1538 1698 1617 872 951 949 566 666 700 822 822 726 704 687 646 864 707 812 1488 1499 1430 842 922 720 355 325 364 1013 1108 1136 X409 409 Shoot_Neg_76 76 2.63 197.0451 Syringic acid Syringic acid 10.4516129 5.572481572 [M-H]- 0.3066667 TRUE C9H10O5 Gallic acid and derivatives JMSVCTWVEWCHDZ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(O)=O MS/MS is matched (from public library) -1 -1 927.8167 938.4471 857.1429 Pna_17_S20_3_FDDAn 197.04457:4457 198.04792:800 199.05128:58 74.99199:21 123.0061:16 138.035:27 152.91499:16 153.05695:18 166.99768:44 182.01297:23 182.02415:192 197.03139:23 197.03751:55 718 635 827 677 513 603 809 818 758 1366 1075 1254 433 541 504 1313 1259 1436 729 814 827 584 442 491 831 638 802 1096 857 1077 635 655 643 980 855 923 826 830 689 952 1227 1171 1011 782 797 534 513 491 1081 1117 1103 726 773 630 1017 943 785 809 787 984 4536 4399 4457 1743 1470 1422 655 619 585 326 426 406 1029 1007 1214 X411 411 Shoot_Neg_79 79 2.88 203.0819 Query-265_MT_Seed_Neg-80 Tryptophan 5.912510221 2.469603825 [M-H]- 1 TRUE C11H12N2O2 Indolyl carboxylic acids and derivatives QIVBCDIJIAJPQS-UHFFFAOYNA-N O=C(O)C(N)CC2=CNC1=CC=CC=C12 -1 -1 753.8484 824.4586 800 Cvi_0_S01_1_FDDAn 203.08272:1247 204.08607:249 205.08943:23 74.02499:25 116.04884:54 142.05875:18 159.08351:22 203.08267:44 2088 2108 2164 1247 1222 1226 1522 1677 1793 1535 1736 1684 2191 1953 1739 2396 2703 2613 3703 4197 3628 2736 2477 2683 3665 3860 3569 4647 4681 4380 4969 5084 4988 3941 4378 4778 2966 2491 2751 5871 5764 5895 2062 2000 2093 2581 2218 2170 2880 2814 2928 3195 3336 2989 3787 3398 3564 4732 4650 4523 7231 7089 6798 4096 3866 3994 4653 4267 346 157 199 164 591 646 328 X412 412 Shoot_Neg_81 81 4.15 206.0814 Query-270_MT_Flower_Neg-227 "L-Phenylalanine, N-acetyl-" 27.01204819 4.159554731 [M-H]- 0.52 TRUE C11H13NO3 Phenylalanine and derivatives CBQJSKKFNMDLON-UHFFFAOYNA-N O=C(O)C(NC(=O)C)CC1=CC=CC=C1 -1 -1 852.3308 890.5684 555.5556 C24_S12_2_FDDAn 206.08171:2207 207.08506:277 208.08842:46 91.05375:16 136.03633:16 147.04794:55 162.98561:17 164.06981:110 165.06078:16 165.07379:17 206.07649:24 429 541 676 542 420 400 1571 1715 1461 1288 1419 1686 228 170 165 911 727 837 541 466 500 2032 1986 2069 1364 1341 1414 1380 1413 1232 629 587 482 678 624 688 2818 2207 2152 869 727 899 1679 1776 1662 1460 1564 1318 4484 4352 4416 767 755 804 1021 1150 1078 1425 1441 1388 846 862 744 2132 1906 2105 1520 1364 62439 106858 102821 101430 54824 54643 51791 X413 413 Shoot_Neg_82 82 4.55 207.0116 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE 39.45945946 11.3618677 [M-H]- 0.04 TRUE C10H8O3S 2-naphthalene sulfonates KVBGVZZKJNLNJU-UHFFFAOYSA-N OS(=O)(=O)C1=CC2=CC=CC=C2C=C1 MS/MS is matched (from public library) -1 -1 795.4099 895.2208 1000 Kas_2_S17_2_FDDAn 207.01193:2659 208.01528:690 209.01864:178 79.95727:113 119.04888:19 143.04176:92 144.05045:23 162.98149:16 207.00603:208 551 693 741 811 753 748 414 678 535 237 285 276 602 577 540 753 772 773 599 583 599 244 224 201 499 297 422 423 338 441 145 270 211 149 167 155 264 202 204 326 228 301 365 175 228 237 167 195 188 206 204 2848 2659 2920 145 274 190 211 73 136 113 151 135 310 252 251 299 208 459117 341087 295580 296805 320334 367207 359063 X415 415 Shoot_Neg_90 90 2.25 208.0606 Query-278_OP_Root_Neg-113 C10H11NO4 198.4444444 3.731197772 [M-H]- 0.64 TRUE C10H11NO4 NA NA NA -1 -1 908.0972 832.1109 666.6667 Fei_0_S05_2_FDDAn 208.05948:2544 209.06283:421 210.06619:68 72.01115:16 103.05176:17 103.05808:19 208.05826:142 1416 1455 1228 32 26 54 147 105 139 60 57 75 92 63 72 2439 2544 2203 5070 4991 4851 2204 2375 2109 3826 3935 3759 3415 3513 3490 1327 1412 1281 2237 2631 2410 270 270 192 3699 3424 3739 156 123 85 120 101 102 3911 4249 3902 108 138 95 3071 3439 3212 1676 1304 1407 1913 1835 1436 5149 5090 5358 2628 2502 253 329 375 331 304 326 356 X416 416 Shoot_Neg_95 95 2.5 218.1027 Query-312_NT_Root_Neg-258 Pantothenic acid 4.293587174 2.029843676 [M-H]- 0.9866667 TRUE C9H17NO5 Secondary alcohols GHOKWGTUZJEAQD-UHFFFAOYNA-N O=C(O)CCNC(=O)C(O)C(C)(C)CO -1 -1 961.5061 790.5349 666.6667 Tsu_0_S08_3_FDDAn 218.10355:1254 219.1069:189 220.11026:37 71.04537:21 71.05056:25 88.03404:34 88.04022:39 146.08018:108 218.08978:51 1871 1996 2111 2509 2294 2489 2839 3038 2610 1081 1027 1055 1226 1609 1351 1987 2022 2130 2169 1587 1741 1165 997 1028 1119 1272 1254 1296 1038 1121 2204 2142 2079 2987 2963 2957 1442 1448 1571 1448 1374 1414 2374 2384 2375 2193 2115 1960 2093 2148 2106 2138 2207 2063 3886 4285 3832 2816 3432 2697 1830 2171 1643 2659 2355 2357 2392 2732 719 523 603 425 266 243 278 X417 417 Shoot_Neg_96 96 4.53 219.1063 Query-314_AT_Root_Neg-187 9-(methylsulfinyl)nonanoic acid 34.89655172 2.811111111 [M-H]- 0.01333333 TRUE C10H20O3S Alkyl sulfoxides-COOH XZYIQKMSOAQJCG-UHFFFAOYNA-N O=C(O)CCCCCCCCS(=O)C -1 -1 658.114 828.5275 1000 Est_1_S10_3_FDDAn 219.10632:1012 220.10967:152 221.11303:57 133.09514:20 155.10718:140 156.11203:32 167.86343:21 219.1046:98 334 366 390 335 355 349 116 125 136 261 248 186 28 30 46 300 283 212 116 99 108 360 496 462 370 404 372 523 543 571 952 911 1012 748 485 608 390 351 321 725 687 743 632 627 730 556 415 460 303 310 287 32 43 33 261 274 264 985 706 1002 349 483 329 384 328 358 107 44 512 381 344 333 1221 1109 1245 X418 418 Shoot_Neg_99 99 4.99 223.0604 Sinapic acid Sinapic acid 5.80952381 2.237771739 [M-H]- 0.48 TRUE C11H12O5 Hydroxycinnamic acids PCMORTLOPMLEFB-UHFFFAOYSA-N COC1=CC(C=CC(O)=O)=CC(OC)=C1O MS/MS is matched (from public library) -1 -1 711.619 809.4448 500 Kas_2_S17_1_FDDAn 223.06018:2012 224.06353:422 225.06689:19 56.39166:20 133.02054:21 149.02753:21 150.0296:35 164.0428:17 164.05255:18 208.04132:94 209.04668:17 223.05107:19 1638 1498 1475 1087 1036 1018 1760 1767 1732 1086 1075 1108 861 731 760 1254 1328 1406 1537 1624 1750 1099 1006 1038 757 655 566 1857 1975 1859 874 937 1049 1212 1316 1356 1354 1355 1223 1010 887 977 1858 1883 1801 724 812 844 1669 1380 1472 2012 2088 1996 2020 1732 1584 3294 2862 2968 2092 1894 2286 1578 1599 1623 2271 2007 2374 1547 1625 1472 2535 2309 2238 X45 45 Root_Neg_106 106 3.84 181.0133 2-Chloro-L-phenylalanine 2-Chloro-L-phenylalanine 19.63333333 2.384615385 [M-H-NH3]- 0.1333333 TRUE C9H10ClNO2 Phenylalanine and derivatives CVZZNRXMDCOHBG-QMMMGPOBSA-N N[C@@H](CC1=CC=CC=C1Cl)C(O)=O MS/MS is matched (from public library) -1 -1 878.9186 878.9186 1000 RRS_7_R09_1_FDDAn 181.01183:1067 182.01518:123 183.01854:96 137.02408:28 181.00731:21 223 295 220 201 179 305 720 630 767 407 533 518 1081 1050 1066 699 801 809 816 833 938 262 328 270 122 181 130 1067 992 1051 464 482 446 1052 1019 1040 417 332 328 1178 1032 939 230 166 152 406 373 507 358 368 494 108 148 59 655 689 537 592 701 633 740 819 697 549 605 681 510 412 665 335 257 479 21 886 36 X46 46 Root_Neg_112 112 4.77 187.0972 Query-221_OS_Root_Neg-143 Azelaic acid 7.335877863 3.40377804 [M-H]- 0.3333333 TRUE C9H16O4 Dicarboxy fatty acids BDJRBEYXGGNYIS-UHFFFAOYSA-N O=C(O)CCCCCCCC(=O)O -1 -1 579.7758 738.4933 500 Bla_1_R14_2_FDDAn 187.09691:2731 188.10026:395 189.10362:48 120.46558:16 125.09707:209 125.11386:38 126.10126:16 130.03496:35 158.05977:16 159.01178:22 159.02777:18 169.09099:18 187.09348:39 811 828 700 912 707 989 1317 1047 1089 1121 966 1290 1032 948 1037 1222 1009 1230 840 519 638 743 565 801 634 710 708 902 758 826 561 515 605 427 414 461 448 392 513 601 709 670 2668 2731 2883 899 791 823 1176 1245 1251 2361 2128 2471 847 962 788 1268 1231 1354 1981 1752 2231 2377 2184 2355 590 853 565 458 158 340 97 88 119 X47 47 Root_Neg_114 114 1.7 191.0189 Query-228_LE_Ripe_Neg-111 Citric acid 14.43234323 1.976943942 [M-H]- 0.9333333 TRUE C6H8O7 Tricarboxylic acids and derivatives KRKNYBCHXYNGOX-UHFFFAOYSA-N O=C(O)CC(O)(C(=O)O)CC(=O)O -1 -1 910.1295 893.4984 666.6667 Mib_22_R03_1_FDDAn 191.01846:11960 192.02181:671 193.02517:143 85.02881:66 87.00571:138 88.01449:23 111.00815:722 129.01643:53 129.02522:21 129.2719:16 130.99641:23 173.00641:24 191.01581:100 1859 2092 1881 1691 1814 1785 9225 9579 9497 11960 11658 12103 3193 3169 3192 4718 4500 4797 4493 4165 4525 2927 3278 2866 3360 3278 3611 8593 8732 9019 3718 3993 3645 908 1060 973 2118 1798 1764 7217 7094 7103 11148 10978 10936 5131 4725 4951 7648 7581 7950 8667 9159 8794 12493 13119 13079 6708 6514 6636 7943 8093 7958 8827 9768 9823 9267 9331 680 1774 1559 1562 1132 1371 1347 X48 48 Root_Neg_115 115 3.74 191.034 6-Methoxy-7-hydroxycoumarin 6-Methoxy-7-hydroxycoumarin 8.667709148 3.344193062 [M-H]- 0.9733334 TRUE C10H8O4 7-hydroxycoumarins RODXRVNMMDRFIK-UHFFFAOYSA-N COC1=C(O)C=C2OC(=O)C=CC2=C1 MS/MS is matched (from public library) -1 -1 949.0624 967.6781 875 RRS_7_R09_3_FDDAn 191.03407:4339 192.03742:1118 193.04078:220 81.88715:16 104.02868:43 105.02692:41 111.01488:20 120.02344:29 148.01593:76 176.01335:361 177.01118:43 177.0351:16 191.03366:99 3947 3379 3685 3315 3211 3196 3703 3701 4174 3046 2795 3122 5291 5691 5703 1278 1347 1312 3471 3150 3032 2509 2838 2819 4128 3567 3939 4073 4124 4339 2713 2905 2547 4481 5111 5877 1619 1410 1504 2475 1983 2527 11086 9517 10982 1960 1849 2110 2668 2347 2418 2282 2210 1942 4558 3748 3428 4350 4597 4028 6629 6218 6966 5875 5474 4937 1841 1799 5114 94 104 78 993 946 1075 X49 49 Root_Neg_117 117 4.27 191.0341 6-Methoxy-7-hydroxycoumarin 6-Methoxy-7-hydroxycoumarin 5.590067008 1.989897573 [M-H]- 1 TRUE C10H8O4 7-hydroxycoumarins RODXRVNMMDRFIK-UHFFFAOYSA-N COC1=C(O)C=C2OC(=O)C=CC2=C1 -1 -1 957.968 984.877 1000 Bur_0_R02_2_FDDAn 191.03525:8801 192.0386:2058 193.04196:1268 104.0271:214 104.05814:18 105.0316:29 120.02166:111 134.03352:34 134.03911:16 148.01367:316 149.02669:40 149.0607:24 163.03546:18 176.01157:959 177.01797:139 191.03477:276 2999 2652 2822 7154 6925 7211 10390 8801 9064 5709 6059 7004 9441 10528 10135 4819 4066 4736 8321 8618 9010 7917 8505 8614 4284 3833 3979 4494 4456 4512 6192 5818 5869 4535 5303 4603 8364 7760 8095 6402 7236 6190 8581 7871 7647 6098 5482 6059 8130 8411 8347 7934 9373 7932 5314 4856 4754 12219 14182 13514 7472 7127 7101 13645 11923 13320 3180 3384 3076 110 171 128 404 398 447 X50 50 Root_Neg_118 118 3.16 191.0342 6-Methoxy-7-hydroxycoumarin 6-Methoxy-7-hydroxycoumarin 4.018954019 1.875409478 [M-H]- 1 TRUE C10H8O4 7-hydroxycoumarins RODXRVNMMDRFIK-UHFFFAOYSA-N COC1=C(O)C=C2OC(=O)C=CC2=C1 MS/MS is matched (from public library) -1 -1 981.113 981.2982 1000 Ler_R11_2_FDDAn 191.0343:28389 192.03765:6072 193.04101:735 52.73787:31 104.02384:333 104.02999:75 104.0389:33 105.03155:74 120.02081:164 135.89876:21 146.99846:26 148.01323:404 148.01988:188 148.03578:17 148.66953:17 149.01953:21 149.74062:16 176.01053:2762 176.03177:49 176.10512:16 177.01302:195 177.02394:78 190.01233:19 191.03363:870 14151 18316 17233 9677 13099 13845 22482 21658 20777 11930 11847 11513 19801 24178 20973 14489 13081 13690 24702 24213 24434 9677 8756 9810 13089 12238 10413 15362 13997 12954 31594 30626 33192 30144 28389 29975 27077 29005 26971 21038 23492 22841 9483 9682 8546 24250 23698 23042 10818 12293 9854 28809 29587 28620 19445 17782 20987 16122 12746 15881 11405 12591 12663 21036 21760 22807 15666 21273 168 173175 162656 166935 831 761 693 X51 51 Root_Neg_119 119 3.58 191.0345 Query-233_AT_Root_Neg-139 Scopoletin 5.954397394 2.30517024 [M-H]- 0.04 TRUE C10H8O4 Coumarin and derivatives RODXRVNMMDRFIK-UHFFFAOYSA-N O=C1OC2=CC(O)=C(OC)C=C2(C=C1) -1 -1 744.3516 924.9225 1000 T540_R21_1_FDDAn 191.03403:1229 192.03738:120 193.04074:215 104.02554:18 120.01791:20 148.01688:30 176.00876:84 176.01942:27 177.01537:17 191.03259:70 1091 904 840 793 887 769 1223 1387 1267 570 925 512 1440 1410 1361 381 456 421 620 659 593 430 576 582 803 874 817 839 1068 1002 409 669 481 1071 682 899 306 387 361 812 876 758 1722 1828 1428 722 473 694 452 488 428 663 775 848 1037 730 799 735 566 805 1231 1502 1475 1229 1360 1324 558 484 36 1177 1115 1145 22 46 41 X52 52 Root_Neg_122 122 4.24 193.0494 trans-Ferulic acid trans-Ferulic acid 4.924012158 3.002780352 [M-H]- 0.4533333 TRUE C10H10O4 Hydroxycinnamic acids KSEBMYQBYZTDHS-UHFFFAOYSA-N COC1=C(O)C=CC(C=CC(O)=O)=C1 MS/MS is a little bit different -1 -1 890.8456 508.4942 375 Sha_R04_2_FDDAn 193.04941:2987 194.05276:451 195.05612:1730 134.03557:52 135.0499:28 160.83719:17 178.02603:105 870 715 666 1438 1359 1519 1264 1115 1177 1047 902 976 2930 2987 3240 1406 1296 1510 865 927 1039 1026 926 898 845 899 746 1093 993 1052 870 985 917 1034 1012 1244 715 753 663 955 1021 1003 1223 1079 925 735 830 657 1741 1740 1833 1683 1652 1806 3101 2791 2804 2563 2266 2453 1185 1290 1233 1124 1086 805 1762 1637 20146 3543 3921 7799 8062 8111 7743 X53 53 Root_Neg_123 123 4.47 193.0496 Query-246_trans-Ferulic acid trans-Ferulic acid 7.198237885 2.181575434 [M-H]- 0.2 TRUE C10H10O4 Ferulic acid and derivatives KSEBMYQBYZTDHS-UHFFFAOYSA-N O=C(O)C=CC=1C=CC(O)=C(OC)C=1 MS/MS spectrum is matched but RT is different -1 -1 892.4608 824.9832 444.4445 Bor_4_R06_2_FDDAn 193.04956:1634 194.05291:263 195.05627:136 134.03284:109 134.04175:41 136.02071:19 149.06139:20 178.02296:17 193.04707:68 707 842 809 476 430 491 1261 1323 1152 520 415 447 614 585 565 676 737 691 1510 1634 1335 601 640 528 1180 1220 1165 811 749 677 423 332 469 704 490 548 533 612 523 720 749 671 975 1054 933 226 312 233 1283 1171 1094 790 812 859 1001 887 906 903 798 827 834 1047 887 1411 1269 1442 889 789 12700 4325 3783 4234 6405 6678 6407 X56 56 Root_Neg_127 127 2.98 195.0654 "3',5'-Dimethoxy-4'-hydroxyacetophenone" "3',5'-Dimethoxy-4'-hydroxyacetophenone" 7.072886297 2.750566893 [M-H]- 0.1066667 TRUE C10H12O4 Alkyl-phenylketones OJOBTAOGJIWAGB-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(C)=O MS/MS spectrum is matched but RT is different -1 -1 580.2495 738.0811 300 Cvi_0_R01_2_FDDAn 195.06566:1294 196.06901:428 197.07237:179 96.95388:18 149.02222:22 153.04221:16 162.03421:25 165.047:17 180.04292:68 195.06221:20 597 570 659 1255 1294 1339 879 955 841 747 891 882 508 501 549 551 738 630 812 911 988 605 778 865 1039 1245 1222 1644 1678 1470 872 808 856 716 756 671 988 1237 1326 718 930 853 639 493 554 822 1101 978 2364 2370 2426 491 591 342 864 1190 803 669 745 590 1527 1657 1469 899 862 1180 945 956 45424 35424 35359 36211 49609 49728 55188 X58 58 Root_Neg_131 131 2.83 203.0818 Query-265_MT_Seed_Neg-80 Tryptophan 10.74025974 3.361788618 [M-H]- 0.2533333 TRUE C11H12N2O2 Indolyl carboxylic acids and derivatives QIVBCDIJIAJPQS-UHFFFAOYNA-N O=C(O)C(N)CC2=CNC1=CC=CC=C12 -1 -1 923.9478 861.5503 600 Tsu_0_R08_1_FDDAn 203.08128:1365 204.08463:238 205.08799:17 74.02122:19 116.0461:16 203.07367:78 738 667 855 2481 2473 2342 342 336 230 349 437 395 945 963 1065 394 439 367 546 528 546 1018 1240 1194 1365 1063 1218 560 605 543 1054 1139 1175 1091 1105 984 747 759 904 915 881 811 523 597 612 647 613 542 784 649 561 1053 840 1032 532 468 572 669 669 581 824 770 701 448 339 353 999 895 78730 43974 35612 43849 59002 55812 60171 X59 59 Root_Neg_133 133 4.49 207.0113 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE 2-Naphthalenesulfonic acid; LC-ESI-ITFT; MS2; CE 24.70689655 8.429411765 [M-H]- 0.09333333 TRUE C10H8O3S 2-naphthalene sulfonates KVBGVZZKJNLNJU-UHFFFAOYSA-N OS(=O)(=O)C1=CC2=CC=CC=C2C=C1 MS/MS is matched (from public library) -1 -1 820.3878 874.5336 1000 Fei_0_R05_2_FDDAn 207.01096:1455 208.01431:291 209.01767:165 135.04758:19 143.05133:33 207.00932:165 2853 2865 2866 828 686 809 284 330 280 517 576 376 290 300 289 1660 1455 1572 276 235 236 340 351 390 347 267 367 705 793 644 230 115 183 335 265 218 152 206 180 268 209 264 1023 932 1020 287 318 294 497 533 445 503 473 619 204 238 216 579 538 576 847 838 823 917 1076 957 239 222 176 592 466 443 562 585 552 X60 60 Root_Neg_135 135 4.62 207.0289 Chorismic acid Chorismic acid 21.10810811 3.455752212 [M-H-H2O]- 0.12 TRUE C10H10O6 Dicarboxylic acids and derivatives WTFXTQVDAKGDEY-HTQZYQBOSA-N O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O MS/MS is matched (from public library) -1 -1 968.1396 968.1395 1000 Got_7_R16_3_FDDAn 207.02908:1252 208.03243:108 209.03579:19 87.00299:17 87.00751:31 93.03613:46 119.04105:22 119.05025:66 135.04422:90 137.0247:201 163.04271:39 179.0377:33 207.02397:18 90 96 73 103 136 98 625 660 613 359 232 267 971 920 1026 343 381 399 897 1136 882 170 132 147 960 955 890 527 552 500 400 377 306 1274 1372 1118 175 133 181 132 143 132 501 366 360 625 599 642 1234 1048 1252 225 233 250 726 711 518 452 410 549 556 646 509 133 102 94 468 371 951 264 232 283 16 28 35 X61 61 Root_Neg_137 137 2.21 208.0608 Query-278_OP_Root_Neg-113 C10H11NO4 12.33900929 2.640278238 [M-H]- 0.9333333 TRUE C10H11NO4 NA NA NA -1 -1 780.4578 836.4536 1000 Br_0_R15_2_FDDAn 208.06058:4693 209.06393:956 210.06729:140 103.04877:40 103.05746:89 147.04359:20 191.03467:36 208.05545:100 2435 2432 2414 1129 879 770 3628 3845 3552 1456 1384 1500 5443 6296 4753 4080 4325 3958 2772 2761 2798 1396 1346 1272 7971 7000 6840 2573 3019 3027 3669 3314 3685 6785 6284 6170 4457 4317 4314 3003 2585 2999 847 645 795 4699 4693 4569 3541 3501 3733 2506 2021 1792 5268 4515 4759 1455 1735 1438 2556 2694 2598 2419 2435 2343 3460 3496 682 349 443 306 545 427 461 X62 62 Root_Neg_139 139 3.42 209.0812 Sinapyl alcohol Sinapyl alcohol 5.437792329 2.52574408 [M-H]- 1 TRUE C11H14O4 Methoxyphenols LZFOPEXOUVTGJS-ONEGZZNKSA-N COC1=CC(\C=C\CO)=CC(OC)=C1O MS/MS is matched (from public library) -1 -1 858.1429 967.3209 900 Bor_4_R06_1_FDDAn 209.08208:14423 210.08543:3511 211.08879:339 101.0424:25 105.03294:40 108.0214:23 133.02831:86 151.02771:36 151.03804:67 152.0421:74 153.04942:23 154.80809:20 161.02632:251 162.02737:24 163.02959:27 167.08145:17 176.04027:68 176.04939:130 177.0434:19 179.03271:409 179.04297:95 179.05225:24 180.04378:41 191.0752:57 191.08179:52 194.05714:750 195.06586:53 205.46722:16 209.07974:402 4275 5993 5827 9167 8964 9568 12336 11035 11596 23252 22462 20858 5931 6124 6252 9640 9416 9310 14423 15550 14318 10707 9159 9884 9269 7896 7970 11222 11599 10795 7641 6737 6147 11611 10711 11018 6111 6088 5752 7863 8156 9865 14495 12726 13040 8457 8124 8720 6560 6969 6483 5916 6058 6325 14669 15217 14641 10166 7771 8763 13160 14224 12990 13101 11973 13158 5216 4620 341 2479 2162 2107 432 382 395 X63 63 Root_Neg_140 140 3.05 209.0812 Sinapyl alcohol Sinapyl alcohol 2.934831461 1.419565217 [M-H]- 1 TRUE C11H14O4 Methoxyphenols LZFOPEXOUVTGJS-ONEGZZNKSA-N COC1=CC(\C=C\CO)=CC(OC)=C1O MS/MS is matched (from public library) -1 -1 871.2251 901.1987 700 Ts_1_R07_2_FDDAn 209.08073:1907 210.08408:246 211.08744:77 133.02419:22 161.02325:82 176.04771:25 179.0278:42 191.07544:27 194.05981:68 195.06349:18 209.06856:23 209.08003:70 2786 2777 2677 2707 2734 2830 3657 3800 3778 3103 3069 3088 1511 1334 1751 2703 2911 3174 2003 2128 2407 1537 1907 2199 3010 3601 3386 2916 2949 2984 2377 2040 1752 3339 3146 2700 2165 2576 1750 3447 3797 3462 2376 2379 2343 2812 3440 3128 3212 3306 3221 1720 1828 1870 2858 2925 2760 2405 2313 2012 2864 2990 2725 2152 2282 2398 3918 3600 265 332 413 435 143 240 265 X64 64 Root_Neg_141 141 3.6 209.0813 Sinapyl alcohol Sinapyl alcohol 5.565064478 2.374687344 [M-H]- 0.84 TRUE C11H14O4 Methoxyphenols LZFOPEXOUVTGJS-ONEGZZNKSA-N COC1=CC(\C=C\CO)=CC(OC)=C1O MS/MS is matched (from public library) -1 -1 803.2 903.4564 800 Bla_1_R14_1_FDDAn 209.082:3846 210.08535:851 211.08871:147 77.0373:25 95.01231:27 121.02638:20 151.03984:26 161.01523:16 161.02454:84 176.04883:85 179.02481:17 179.03838:128 181.0444:24 191.0616:20 193.05833:22 194.05768:148 209.07803:39 1695 1465 1872 3471 3831 3672 3023 3766 3006 2499 3097 2165 1089 943 1053 1824 1924 1960 2685 2344 2558 1358 1330 1535 4116 4747 4379 3082 3366 3430 1874 2019 1932 1818 2008 2113 1385 1318 1565 2174 1803 2073 3846 3648 3762 1911 1686 1817 2041 1931 2087 1143 852 1087 2292 1969 2452 1999 1994 1772 4403 4654 4657 3299 3224 3535 1708 1852 511 2079 2161 2155 1611 1540 1557 X65 65 Root_Neg_147 147 2.47 218.1026 Query-312_NT_Root_Neg-258 Pantothenic acid 3.014956377 1.696353436 [M-H]- 1 TRUE C9H17NO5 Secondary alcohols GHOKWGTUZJEAQD-UHFFFAOYNA-N O=C(O)CCNC(=O)C(O)C(C)(C)CO -1 -1 860.3256 819.1586 666.6667 Lov_5_R18_2_FDDAn 218.10228:6087 219.10563:712 220.10899:88 71.01691:21 71.04855:17 88.03769:185 92.71676:23 99.04352:23 133.0482:16 146.0722:29 146.08408:100 175.97156:17 218.10201:103 4444 5104 4897 2903 3181 3150 4653 4569 4824 3732 3742 4200 4472 4483 4627 4153 4491 4173 5049 4898 4890 2585 2498 2574 3668 3608 3358 4278 4042 4173 6819 7257 6730 4816 4640 4844 3934 3968 4043 3541 3392 3140 2625 2753 2406 5250 5545 5733 4551 4384 4339 6203 6381 4470 6519 6087 6269 2771 2561 2676 4795 4335 4418 6087 5318 5859 3932 4129 1836 4575 4573 4370 6553 6715 7008 X66 66 Root_Neg_148 148 4.49 219.1054 Query-314_AT_Root_Neg-187 9-(methylsulfinyl)nonanoic acid 7.71221865 2.009635526 [M-H]- 0.88 TRUE C10H20O3S Alkyl sulfoxides-COOH XZYIQKMSOAQJCG-UHFFFAOYNA-N O=C(O)CCCCCCCCS(=O)C -1 -1 879.6644 879.6644 1000 Sha_R04_2_FDDAn 219.10544:1248 220.10879:220 221.11215:249 155.10614:91 219.10318:21 1216 1217 1343 2051 1911 2191 2457 2558 2987 3876 2496 2502 1216 1248 1413 3198 3407 3027 2404 2102 2079 3337 3202 3480 3055 2841 3261 2781 2672 2674 1620 1715 1589 951 832 621 978 1291 1112 1759 1611 1710 4797 4334 4742 2325 2387 2570 2438 2274 2485 2626 2647 3175 1415 1753 1533 4724 4571 4632 2473 2580 2642 4411 4085 4465 1127 835 5109 7189 6704 5949 6921 7181 6865 X67 67 Root_Neg_150 150 3.45 223.0603 Sinapic acid Sinapic acid 5.257142857 2.076749436 [M-H]- 0.4 TRUE C11H12O5 Hydroxycinnamic acids PCMORTLOPMLEFB-UHFFFAOYSA-N COC1=CC(C=CC(O)=O)=CC(OC)=C1O MS/MS spectrum is matched but RT is different -1 -1 800.5718 779.3153 500 Mib_22_R03_1_FDDAn 223.0607:1218 224.06405:189 225.06741:21 69.02875:28 149.02238:22 164.0462:25 193.02019:20 208.04111:21 223.05815:33 577 522 493 1434 1371 1179 792 735 1020 1218 1061 1049 635 690 544 651 545 687 1502 1553 1528 1220 1286 1321 886 968 910 801 881 814 750 682 623 852 782 845 890 741 809 960 1124 1189 1577 1239 1223 1161 1067 1125 984 1106 1142 349 402 512 1630 1396 1840 726 783 874 1078 1027 1112 1296 1133 1243 579 552 29330 64456 61767 58191 66771 66210 63462 X68 68 Root_Neg_151 151 4.3 223.0604 Sinapic acid Sinapic acid 29.56 8.553240741 [M-H]- 0.2 TRUE C11H12O5 Hydroxycinnamic acids PCMORTLOPMLEFB-UHFFFAOYSA-N COC1=CC(C=CC(O)=O)=CC(OC)=C1O -1 -1 837.8149 881.2681 500 Ts_1_R07_3_FDDAn 223.06049:1803 224.06384:118 225.0672:185 108.02116:19 121.03241:20 135.91321:22 149.02689:16 164.04456:34 179.06876:20 208.03847:116 223.05948:54 447 480 399 1173 1106 1151 322 351 277 489 352 459 163 160 239 167 124 225 1550 1744 1592 1652 1788 1803 267 365 292 298 221 350 433 345 432 767 769 783 311 324 303 1237 1264 1182 758 959 837 459 516 381 819 858 813 268 306 267 3261 3191 3695 771 797 735 316 297 271 162 179 190 858 760 70968 129454 133772 131456 144911 147133 143344 X69 69 Root_Neg_156 156 3.64 231.069 8-Methylsulfinyloctyl isothiocyanate 8-Methylsulfinyloctyl isothiocyanate 2.221994965 1.409903165 [M-2H]- 1 TRUE C10H19NOS2 Sulfoxides BCRXKWOQVFKZAG-UHFFFAOYNA-N CS(=O)CCCCCCCCN=C=S -1 -1 875.0938 875.0936 1000 Bor_4_R06_3_FDDAn 231.07118:10922 232.07453:2104 233.07789:872 79.95639:91 80.95977:45 83.01996:16 130.20618:16 140.34372:16 168.86151:17 231.07045:1743 8107 10487 8740 8447 10070 10216 10747 7722 9297 12142 11280 12848 10271 7807 8916 11015 8393 9363 11139 11712 10922 11778 11745 11412 10509 8828 9249 10476 7438 8214 11784 11261 12154 12109 11311 11324 13749 13027 11410 7372 6355 6597 8828 7542 6605 13928 14123 14082 10017 8135 8103 13452 12092 9993 9261 9991 8827 8832 8265 6730 8440 8107 8587 7776 8953 11571 7378 7071 2411 7265 7106 7387 5267 5276 5337 X71 71 Root_Neg_166 166 1.8 243.0616 Query-371_MT_Root_Neg-381 Uridine 3.387820513 1.53708192 [M-H]- 0.9733334 TRUE C9H12N2O6 Pyrimidine nucleosides DRTQHJPVMGBUCF-UHFFFAOYNA-N O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2(O) -1 -1 809.734 805.0724 470.5882 T540_R21_2_FDDAn 243.06274:3171 244.06609:531 245.06945:308 69.0004:35 87.05235:30 108.04832:20 110.02201:64 110.03052:38 122.02127:28 126.06017:17 152.03648:16 153.02538:21 182.04544:18 182.07935:19 184.06003:31 200.03568:18 200.05782:25 243.06058:111 2265 2128 2424 2010 2978 2665 2872 2691 2622 2261 2436 2614 2399 2398 2135 2400 2248 2252 2467 2917 2416 1301 1295 1599 2063 2085 1598 1744 1855 1663 1266 1388 1626 935 1028 1317 1305 1368 1401 1383 1401 1396 2090 1742 2032 2770 2466 2890 2031 2235 1890 1985 2125 1670 2384 2437 2262 2946 1828 2719 1584 1596 1953 2519 3171 2918 2378 1791 885 737 550 504 836 699 622 X72 72 Root_Neg_172 172 3.71 250.0713 Query-393_MT_RipePod_Neg-132 N-Phenylacetylaspartic acid 10.2892562 2.643312102 [M-H]- 0.1066667 TRUE C12H13NO5 Aspartic acid and derivatives SVFKZPQPMMZHLZ-UHFFFAOYNA-N O=C(O)CC(NC(=O)CC1=CC=CC=C1)C(=O)O -1 -1 483.4876 753.227 500 Ty_0_R24_1_FDDAn 250.0703:1221 251.07365:505 252.07701:45 91.04726:27 132.04822:27 206.08336:20 250.06375:18 292 449 379 836 815 766 404 420 408 471 538 506 420 330 372 204 270 270 326 200 297 176 222 144 426 382 451 511 592 594 718 777 552 262 311 372 1052 1051 1102 328 418 342 457 467 394 120 231 262 441 613 571 905 1081 935 756 756 735 800 885 717 784 738 795 911 894 1039 591 639 1837 1801 1694 1719 2209 2098 2198 X75 75 Root_Neg_188 188 6.04 271.0609 Query-472_Naringenin Naringenin 92.28358209 12.90814196 [M-H]- 0.24 TRUE C15H12O5 Flavanone O-glycosides-Flavanone+3O FTVWIRXFELQLPI-UHFFFAOYNA-N O=C2C=3C(O)=CC(O)=CC=3(OC(C1=CC=C(O)C=C1)C2) -1 -1 670.3489 861.2158 285.7143 Mr_0_R19_1_FDDAn 271.05954:6094 272.06289:1046 273.06625:285 65.0017:20 107.013:53 108.99426:25 119.04744:99 119.05575:45 151.00223:138 177.01479:49 271.05756:296 486 466 432 2128 2030 1772 622 479 363 875 976 884 574 571 553 583 730 725 430 381 551 367 391 367 317 348 347 349 287 310 1582 1617 1600 453 351 339 267 261 264 66 95 102 476 382 421 167 123 158 1524 1550 1747 719 689 566 1413 1401 1600 6094 6183 5847 203 173 181 472 533 345 722 639 1300 869 1038 1052 1223 1035 1116 X77 77 Root_Neg_195 195 1.94 282.0835 Query-499_NT_Root_Neg-413 Guanosine 3.721590909 1.928361138 [M-H]- 0.5333334 TRUE C10H13N5O5 Purine nucleosides NYHBQMYGNKIUIF-UHFFFAOYNA-N O=C3NC(=NC1=C3(N=CN1C2OC(CO)C(O)C2(O)))N -1 -1 887.3977 804.4999 272.7273 Br_0_R15_3_FDDAn 282.08444:1038 283.08779:213 284.09115:97 108.02309:20 150.04364:123 160.03516:16 282.08313:37 855 891 907 1023 963 1068 1866 1965 1870 1661 1687 1603 1097 1073 1019 1557 1582 1496 993 1169 1230 830 976 859 1063 1021 1007 937 1099 1034 609 752 654 615 583 598 690 527 534 822 822 803 1255 1148 1321 1098 1217 1038 998 1012 1056 1021 987 946 1289 1426 1318 1448 1267 1423 958 1013 853 1582 1500 1747 922 1012 1391 1252 1195 1478 1426 1384 1354 X78 78 Root_Neg_197 197 2.91 285.0609 Query-515_GU_Root_Neg-395 Uralenneoside-isomer A 38.44444444 5.329636476 [M-H]- 0.64 TRUE C12H14O8 Phenolic glycosides-Pentose conjugate VWQASRWQZBVNEI-UHFFFAOYNA-N O=C(OC1OCC(O)C(O)C1(O))C=2C=CC(O)=C(O)C=2 -1 -1 784.4545 786.4446 750 Ler_R11_1_FDDAn 285.06128:6417 286.06463:1463 287.06799:371 108.01715:110 108.02473:25 109.03249:17 152.00716:117 152.01556:50 153.01187:61 153.02:78 153.02734:39 154.00916:25 280.0108:19 285.05872:444 5261 5146 5061 2580 3185 2954 904 906 1119 1701 1509 1515 8650 7249 7147 7536 7492 7393 2307 2118 1793 344 265 252 1499 2046 1816 612 549 546 1252 1209 1218 6417 5724 5774 465 442 425 582 566 620 417 381 449 1483 1519 1451 3990 3492 4911 5417 5499 5428 6206 5617 5932 1623 1758 1600 478 611 593 5531 5825 5446 7609 7437 116345 61179 59468 59294 104168 104831 101112 X79 79 Root_Neg_198 198 3.07 285.061 Query-515_GU_Root_Neg-395 Uralenneoside-isomer A 577 28.85 [M-H]- 0.02666667 TRUE C12H14O8 Phenolic glycosides-Pentose conjugate VWQASRWQZBVNEI-UHFFFAOYNA-N O=C(OC1OCC(O)C(O)C1(O))C=2C=CC(O)=C(O)C=2 -1 -1 599.8209 822.8422 500 T540_R21_1_FDDAn 285.06091:1154 286.06426:314 287.06762:127 95.11342:87 96.0453:18 96.95449:20 108.02393:22 109.02695:17 152.98778:34 153.02254:68 284.06897:16 285.05457:59 62 335 40 54 44 72 106 7 10 13 77 82 125 187 150 769 301 720 25 31 27 29 42 11 14 5 18 1 6 21 23 29 31 75 134 86 24 10 40 12 8 49 13 35 81 24 10 144 579 796 786 543 490 473 104 107 149 32 6 12 74 6 30 1154 1077 1077 150 200 3084 1748 29839 29758 5210 4547 5464 X80 80 Root_Neg_199 199 8.98 285.2069 Query-521_AT_Root_Neg-244 C16H30O4 3.625 1.767138194 [M-H]- 0.36 TRUE C16H30O4 NA NA NA -1 -1 847.0984 847.0957 1000 T540_R21_2_FDDAn 285.20813:1209 286.21148:292 287.21484:62 223.16191:19 223.20706:33 285.19974:93 447 510 534 1362 1510 1304 778 769 720 1147 1405 1113 467 496 487 493 553 581 857 875 1038 919 857 790 718 807 744 881 1059 935 880 847 929 902 861 904 628 648 550 742 758 999 1080 865 1144 800 815 730 819 878 756 1026 946 934 1094 968 1046 1021 1002 986 1624 1384 1451 1423 1209 1347 1583 1440 2000 1387 1597 1495 1565 1613 1647 X81 81 Root_Neg_200 200 5.42 287.0555 Eriodictyol Eriodictyol 766.8571429 78.94117647 [M-H]- 0.04 TRUE C15H12O6 Flavanones SBHXYTNGIZCORC-UHFFFAOYNA-N OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1 -1 -1 930.9502 923.9811 727.2728 Mr_0_R19_1_FDDAn 287.05484:4885 288.05819:906 289.06155:112 65.00462:20 125.02567:33 135.04343:367 136.04648:41 137.00578:21 150.99892:153 151.00488:110 152.00833:66 153.0154:16 160.83417:18 286.03848:18 287.04169:31 287.05255:61 7 32 32 147 156 189 61 54 53 313 295 210 12 8 44 179 84 97 136 98 130 19 24 28 98 97 57 36 38 36 413 433 396 28 25 6 55 87 40 15 27 39 119 155 129 12 9 26 515 597 552 86 93 53 66 52 70 4885 5368 5154 51 58 42 337 314 321 100 80 697 4821 5219 5343 895 912 883 X82 82 Root_Neg_203 203 1.74 290.0875 Query-534_LE_Ripe_Neg-257 UNPD86038 3.810010215 1.920700309 [M-H]- 1 TRUE C11H17NO8 Fructosamine peptides VMOJEEZNLOLYBG-UHFFFAOYNA-N O=C(O)C1N(C(=O)CC1)CC2(O)(OC(CO)C(O)C2(O)) -1 -1 794.5479 832.319 666.6667 Cvi_0_R01_2_FDDAn 290.08752:6916 291.09087:961 292.09423:250 126.04828:19 128.03606:851 128.05005:16 129.03911:145 129.80852:21 138.06296:36 168.06041:20 170.04466:123 200.0549:654 200.9626:19 201.05191:77 202.05194:42 214.07832:24 230.05971:37 231.07867:26 254.06883:29 272.07574:78 290.08386:172 1957 2270 1961 7409 6916 7460 4206 4180 4629 4513 4616 3960 3790 3937 3765 5468 4796 4644 3980 3815 4087 5366 5539 5017 6692 6670 7208 2714 3063 2862 4369 4371 4167 3717 3645 3713 4935 5096 4940 3050 3296 2896 3732 3515 4130 3031 3330 3306 3142 2962 3507 3884 3446 4251 3462 3106 3361 5165 5611 5067 3988 4134 3860 5537 4679 4720 2834 2971 3414 5237 5667 5570 4328 5063 4448 X83 83 Root_Neg_206 206 9.48 291.1959 Query-539_MT_Flower_Neg-498 FA 18:4+1O 24.50461976 4.017010369 [M-H]- 1 TRUE C18H28O3 Oxydized fatty acids IYEHRWJNUWAXAD-UHFFFAOYNA-N O=C(O)CCCCCCCC1C(=O)C=CC1(CC=CCC) -1 -1 835.5292 878.5833 1000 Br_0_R15_2_FDDAn 291.19473:3329 292.19808:852 293.20144:146 185.11107:50 185.11855:44 229.19684:20 291.19443:246 2064 2362 2109 6617 6318 6184 33052 34478 33337 16527 17576 17347 5922 6228 6375 16119 15692 15855 9814 9487 9438 8684 8417 8583 4363 4295 4510 17148 16428 16765 3428 3220 3333 1519 1406 1438 2164 1989 2291 5741 5554 6094 26250 27170 26489 2869 3329 3142 16754 17310 16280 12699 12568 12935 15069 14960 13745 9578 9304 9036 13064 12539 12422 12893 12604 12261 3853 3705 471 261 276 232 119 168 238 X84 84 Root_Neg_214 214 9.09 293.2115 Query-558_MT_LeafStem_Neg-281 FA 18:3+1O 5.765937203 2.186147186 [M-H]- 0.9866667 TRUE C18H30O3 Oxydized fatty acids JTEGNNHWOIJBJZ-UHFFFAOYNA-N O=C(O)CCCCCCCC1OC1(CC=CCC=CCC) -1 -1 832.353 796.1072 454.5455 Bur_0_R02_2_FDDAn 293.21133:5230 294.21468:921 295.21804:114 51.18692:20 83.22617:17 96.95802:17 121.10516:17 165.27525:32 171.10149:27 191.83011:20 275.18875:46 275.20023:87 276.21036:16 277.20511:17 293.20972:307 1289 1107 1137 2275 2548 2676 5276 5230 5426 5874 6060 5980 2492 2800 2739 4661 4307 4646 2906 3221 3369 2154 2311 1941 2776 2853 2713 3759 3681 3723 1825 2041 2022 1124 1050 1073 1496 1623 1442 2168 2250 2100 5620 5456 5798 2084 2115 2224 3953 4028 3853 3166 3014 3358 4416 4625 4614 2893 2772 2729 4086 4270 3888 5379 4989 4904 1973 1938 34 26 25 26 39 20 16 X85 85 Root_Neg_215 215 10.07 293.2118 Query-564_AC_Leaf_Neg-275 NA 26.14352574 3.596394592 [M-H-H2O]- 1 TRUE C17H30N2S NA NA NA -1 -1 705.3711 745.02 1000 Est_1_R10_1_FDDAn 293.21237:6535 294.21572:1617 295.21908:112 149.09863:18 185.11345:56 293.21188:620 3698 3806 3978 13523 12831 12591 49294 49980 50274 21762 23523 20029 9661 9254 9355 22854 22101 23299 14630 12961 13979 18386 15793 15168 6400 6668 6996 19044 19013 19412 6535 6306 7231 1957 2171 1922 3504 3422 3425 7623 8319 7965 43790 40722 41476 4529 4720 5234 30377 29586 29970 20227 20102 19137 23929 22872 20845 15075 14789 14113 19983 18949 17416 14507 13004 15302 7100 6620 211 164 257 234 195 153 200 X86 86 Root_Neg_216 216 9.92 293.2121 Query-557_AT_Root_Neg-260 FA 18:3+1O 6.220394737 1.965696466 [M-H-H2O]- 0.1733333 TRUE C18H32O4 Oxydized fatty acids JGUNZIWGNMQSBM-UHFFFAOYNA-N O=C(O)CCCCCCCC(OO)C=CC=CCCCCC -1 -1 504.9637 450.4324 333.3333 Cvi_0_R01_2_FDDAn 293.21121:1377 294.21456:163 295.21792:427 77.03449:18 171.1064:16 185.11646:21 293.20911:128 401 498 330 1249 1377 1323 1631 1497 1641 1215 1251 1331 615 533 800 962 965 1031 1008 828 969 813 758 897 483 552 576 1120 874 1088 532 481 615 371 385 310 365 370 303 354 516 415 1891 1666 1851 811 619 717 1616 1553 1396 1082 1184 1113 1313 669 1147 1081 1229 1027 1255 1042 1280 1265 1010 1197 987 868 252 259 183 197 203 148 232 X87 87 Root_Neg_218 218 9.7 295.2271 Query-574_NT_Root_Neg-454 FA 18:2+1O (Alpha-dimorphecolic acid) 9.201498751 2.504759746 [M-H-H2O]- 0.9733334 TRUE C18H32O3 Oxydized fatty acids NPDSHTNEKLQQIJ-UHFFFAOYNA-N O=C(O)CCCCCCCC(O)C=CC=CCCCCC -1 -1 935.8704 928.5122 666.6667 Lov_5_R18_2_FDDAn 295.22714:7340 296.23049:1243 297.23385:297 171.10498:111 277.21866:115 278.2189:20 295.224:387 1935 1772 1600 4529 4271 4020 8508 7926 8255 7100 7901 8192 3849 3782 4051 7018 6312 7056 4987 4820 4885 5004 4514 4412 4061 4422 4047 5560 5412 5435 3205 2838 3473 1200 1302 1318 2103 1923 1948 3013 2905 2684 11051 11039 10694 3101 3513 3009 6462 6024 5996 4547 4448 4332 7377 7340 6695 4401 4174 4602 6333 6477 7008 5952 6090 6401 3136 3000 1953 54 41 43 178 109 205 X88 88 Root_Neg_222 222 2.62 299.0764 Query-593_GU_Root_Neg-469 Pseudolaroside A 10.78654971 2.677068215 [M-H]- 0.7333333 TRUE C13H16O8 Phenolic glycosides XSSDYIMYZONMBL-UHFFFAOYNA-N O=C(O)C2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2 -1 -1 642.6082 645.255 714.2857 Tamm_2_R22_2_FDDAn 299.07523:3267 300.07858:1270 301.08194:159 71.01215:22 89.02406:23 93.03216:16 113.02418:17 119.03732:32 136.00989:47 137.02443:69 151.0352:20 179.03011:33 252.69479:18 2456 2345 2353 2967 3161 3682 867 886 860 1244 1244 1117 1378 1176 1409 946 1108 1242 1074 1073 1415 598 471 592 1498 1305 1087 796 826 642 2402 2481 2367 2735 2902 2777 1776 1867 1736 1378 1411 1520 420 341 363 817 868 952 1117 1008 1364 2701 2857 2719 1643 1447 1623 761 829 787 1526 1606 1416 1161 1139 1117 3506 3267 406266 19288 17479 17829 559258 530059 542014 X89 89 Root_Neg_233 233 7.17 307.191 Query-620_NT_Root_Neg-475 FA 18:4+2O 35.36206897 4.742196532 [M-H]- 0.4 TRUE C18H28O4 Oxydized fatty acids KLFMLBSZQZVKDC-UHFFFAOYNA-N O=C(O)CCCCCCCC(=O)C=CC=CC=CC(O)CC -1 -1 895.5353 789.6786 590.9091 Bur_0_R02_1_FDDAn 307.19135:3856 308.1947:831 309.19806:200 65.04206:17 97.0654:27 121.06204:18 122.06774:16 125.09799:18 126.09561:21 185.1049:20 185.11961:121 186.11887:29 209.1183:20 211.13188:20 212.13809:18 235.12955:135 235.14772:58 290.21304:16 307.18704:43 167 155 198 708 661 672 3856 3719 4102 1906 1925 1999 538 802 753 1542 1436 1753 886 1041 884 899 913 941 448 505 409 1486 1339 1177 291 374 323 115 161 194 209 252 202 541 694 572 2614 2425 2565 297 275 250 1807 1771 1464 1166 1187 1144 1398 1373 1255 861 975 865 1202 1309 1316 1540 1612 1564 371 427 584 12 9 14 490 540 494 X90 90 Root_Neg_234 234 2.29 309.1186 Query-628_GU_LeafStem_Neg-494 C12H22O9 119.6 12.32989691 [M-H]- 0.2 TRUE C12H22O9 NA NA NA -1 -1 798.8402 838.1691 666.6667 Cvi_0_R01_3_FDDAn 309.11981:5725 310.12316:1232 311.12652:224 59.01277:29 71.01682:30 85.0333:28 89.02584:90 89.14154:16 95.01411:31 113.03011:28 119.03348:38 143.04271:18 309.11737:282 1281 1363 1355 5850 5980 5725 187 137 171 866 678 802 237 261 275 211 251 274 113 70 128 1402 1137 1197 418 439 462 727 653 647 94 102 72 78 86 52 311 268 286 728 823 720 1892 1859 1935 49 76 71 435 485 559 108 91 80 173 186 150 1203 1361 1372 744 735 736 826 788 780 844 908 555 380 320 379 98 97 75 X91 91 Root_Neg_235 235 8.97 309.2066 Query-636_AT_LeafStem_Neg-358 FA 18:4+2O 3.844074844 1.776176753 [M-H]- 0.4133333 TRUE C18H30O4 Oxydized fatty acids FLJRXICXLUZYBE-UHFFFAOYNA-N O=C(O)CCCCCCCC=CCC(OO)C=CC=CCC -1 -1 818.803 778.1579 666.6667 Cvi_0_R01_2_FDDAn 309.20667:1707 310.21002:530 311.21338:104 247.20119:18 248.22205:17 273.19519:20 291.19952:38 309.19373:23 309.20438:23 574 683 737 1776 1707 1756 1230 1249 1302 1252 1274 1097 789 851 882 778 725 710 1849 1643 1797 1078 986 1018 942 916 814 1084 1165 1130 762 761 836 1076 1118 1068 480 519 493 675 660 780 1560 1446 1355 547 497 522 979 1041 852 1363 1323 1392 1152 988 1041 1179 1212 999 1100 1274 1258 1460 1456 1321 989 918 1005 1126 932 1040 1981 1365 1416 X92 92 Root_Neg_239 239 8.67 311.222 Query-643_GM_Root_Neg-480 FA 18:2+2O 8.203488372 2.375420875 [M-H]- 0.06666667 TRUE C18H32O4 Oxydized fatty acids JGUNZIWGNMQSBM-UHFFFAOYNA-N O=C(O)CCCCCCCC(OO)C=CC=CCCCCC -1 -1 764.1454 787.0255 500 Bla_1_R14_1_FDDAn 311.22144:1277 312.22479:210 313.22815:0 155.11011:23 171.09909:43 172.10455:40 182.12341:20 311.21674:186 323 294 364 650 641 536 1120 1154 1092 941 930 1006 594 475 474 1015 1024 1080 674 568 693 572 526 542 543 452 485 724 865 641 365 399 447 171 198 182 268 234 262 347 415 392 1277 1294 1411 387 382 458 987 858 743 662 617 606 911 881 850 641 694 718 835 734 772 1135 968 909 492 504 2401 1203 1191 1347 1456 1532 1432 X93 93 Root_Neg_241 241 9.5 311.222 Query-647_AT_Root_Neg-326 FA 18:2+2O 3.596365639 1.79966933 [M-H]- 1 TRUE C18H32O4 Oxydized fatty acids RGRKFKRAFZJQMS-UHFFFAOYNA-N O=C(O)CCCCCCCC=CCC(O)C(O)CC=CCC -1 -1 894.976 891.589 666.6667 Lov_5_R18_2_FDDAn 311.22311:3870 312.22646:1002 313.22982:37 148.08556:16 169.20421:16 183.01048:20 185.00726:26 249.21681:90 249.23198:21 250.21838:18 267.23779:19 293.20175:31 294.2124:26 311.21802:274 1978 2150 1815 5388 5215 4695 3314 3478 3530 5579 6096 5844 2677 2773 2722 2409 2153 2509 6414 6531 6172 3978 3645 3506 2794 2957 2729 3363 3283 3110 3194 3282 3708 3629 3561 3671 2108 2028 1865 2501 2567 2695 5544 5366 5089 2612 2832 2942 3773 3609 3490 4177 4114 4035 4035 3870 3515 5863 6094 5644 5628 5378 5204 6327 5457 6038 3974 4071 50 97 79 100 52 52 28 X94 94 Root_Neg_245 245 2.47 315.0713 Query-666_GU_Root_Neg-548 CPD-12665 47.8245614 1.677022455 [M-H]- 0.6 TRUE C13H16O9 Phenolic glycosides CBTFERBMQQAROP-UHFFFAOYNA-N O=C(O)C=2C=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2(O) -1 -1 881.9764 939.0837 1000 Ty_0_R24_1_FDDAn 315.07092:4730 316.07427:809 317.07763:164 87.04091:16 108.01612:63 109.02123:22 152.01006:58 153.01471:79 153.02368:69 164.99751:32 315.07043:198 218 183 162 171 113 203 2624 2338 2459 3715 3431 3900 587 543 654 187 181 182 4913 4844 4617 2597 2790 2474 5266 5105 5142 4183 4044 4207 4307 4368 4025 472 281 349 5328 4867 5136 5452 5445 4897 3559 3389 3031 4100 4149 4467 281 170 173 353 401 338 417 320 328 3599 3251 3590 4934 4657 4930 181 271 224 764 855 846 807 860 836 22 26 50 X95 95 Root_Neg_250 250 2.82 323.1342 Query-687_GG_Root_Neg-586 C13H24O9 54.38403042 9.749829584 [M-H]- 0.6933333 TRUE C13H24O9 NA NA NA -1 -1 752.5567 785.5706 571.4286 Cvi_0_R01_1_FDDAn 323.13455:13967 324.1379:2753 325.14126:542 55.0218:20 59.01781:24 71.01205:20 71.019:22 83.01237:18 89.02601:58 101.02171:136 101.03162:52 113.02596:119 115.04121:20 119.03388:50 129.03546:16 143.04297:19 161.04016:50 163.03793:26 176.84334:20 196.07384:27 208.71747:17 275.08954:22 306.64789:16 323.10806:23 323.13205:986 3551 3397 3061 13967 14303 13999 679 852 809 2332 2412 2245 2245 2255 2067 1212 1085 1191 359 323 370 2924 2866 2986 2712 2540 2368 1210 1099 1505 794 676 793 1043 839 869 660 579 777 4434 4470 4293 4336 5065 4730 712 733 672 1217 1390 1139 333 301 326 1305 1349 1467 8091 7721 8391 2285 2076 2369 1441 1287 1327 2488 2574 512 182 193 186 449 366 446 X96 96 Root_Neg_252 252 3.37 325.0919 Query-692_MT_LeafStem_Neg-377 trans-p-Coumaric acid 4-glucoside 29.86144578 6.471279373 [M-H]- 0.2133333 TRUE C15H18O8 Coumaric acid and derivatives LJFYQZQUAULRDF-UHFFFAOYNA-N O=C(O)C=CC2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2 -1 -1 744.0634 829.8078 714.2857 Est_1_R10_3_FDDAn 325.09348:3239 326.09683:849 327.10019:263 89.02395:34 117.03629:23 119.05254:17 140.03706:21 145.01529:20 145.02789:556 146.03316:22 147.03752:27 152.99669:30 163.03583:48 205.03583:16 325.07901:40 325.09225:83 624 453 447 3311 3476 3620 550 841 766 516 208 350 410 430 395 289 480 463 1706 1291 1916 243 252 363 846 827 900 363 269 409 2877 2871 3239 364 538 616 721 563 613 930 882 774 169 177 211 205 321 306 1837 1830 1869 186 165 181 1349 1078 1398 1430 1700 1504 836 876 1037 353 218 185 1565 1636 171 1068 856 944 57 37 30 X97 97 Root_Neg_253 253 3.22 325.0925 Query-692_MT_LeafStem_Neg-377 trans-p-Coumaric acid 4-glucoside 40.5982906 4.593810445 [M-H]- 0.4133333 TRUE C15H18O8 Coumaric acid and derivatives LJFYQZQUAULRDF-UHFFFAOYNA-N O=C(O)C=CC2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2 MS/MS spectrum is matched but RT is different -1 -1 789.7075 858.7524 714.2857 Cvi_0_R01_3_FDDAn 325.09268:4114 326.09603:1476 327.09939:222 59.01625:21 117.03274:100 119.05051:64 145.03011:859 146.03093:18 146.03862:38 161.05017:37 163.02904:25 163.03552:55 163.04395:17 164.04106:18 205.04877:36 205.06282:16 325.08664:163 841 1126 1074 4413 4492 4114 1034 997 1038 447 434 505 380 485 476 436 369 444 2727 2816 2734 455 429 566 1243 1145 1086 487 446 320 3115 3112 3054 401 396 507 371 355 369 1256 1251 1447 175 116 247 256 236 233 2279 1853 1994 231 199 254 963 1008 1063 2421 2129 2442 1374 1376 1412 306 300 298 1604 1559 704 703 768 692 15576 15023 14943 X98 98 Root_Neg_256 256 2.71 327.108 Query-705_LE_Ripe_Neg-345 Dihydromelilotoside 252.125 36.01785714 [M-H]- Highly correlated with 82(0.97) 0.04 TRUE C15H20O8 Coumaric acid and derivatives-dihydro type FXEOLMWSBWXMSF-UHFFFAOYNA-N O=C(O)CCC2=CC=CC=C2(OC1OC(CO)C(O)C(O)C1(O)) MS/MS spectrum is matched but RT is different -1 -1 647.3797 793.8823 500 Cvi_0_R01_2_FDDAn 327.10794:3864 328.11129:1048 329.11465:174 129.03027:32 129.03651:71 147.04089:142 147.05316:17 148.05101:31 153.93536:26 163.03886:25 165.05624:740 166.05351:37 166.0616:95 167.03609:26 201.12729:23 327.10263:20 250 228 211 3931 3864 4034 153 161 84 22 52 33 60 68 49 255 205 113 112 103 112 27 28 42 205 227 263 88 159 164 109 159 180 887 759 754 86 82 142 195 155 112 49 58 22 45 65 56 129 124 90 63 48 29 88 92 49 438 482 486 199 265 208 44 15 44 319 371 354 221 179 298 3386 3875 3582 X99 99 Root_Neg_257 257 2.98 327.1084 Query-705_LE_Ripe_Neg-345 Dihydromelilotoside 9.114197531 3.474117647 [M-H]- 0.36 TRUE C15H20O8 Coumaric acid and derivatives-dihydro type FXEOLMWSBWXMSF-UHFFFAOYNA-N O=C(O)CCC2=CC=CC=C2(OC1OC(CO)C(O)C(O)C1(O)) -1 -1 534.3238 797.3506 500 Tamm_2_R22_1_FDDAn 327.10907:1576 328.11242:607 329.11578:0 60.01809:16 116.92383:20 119.05306:20 125.01797:54 125.02545:22 126.02569:31 161.04799:68 165.05399:342 165.07098:34 181.04912:17 269.07166:44 327.10715:65 850 1062 1166 2953 2365 2360 370 596 460 487 835 666 1013 857 911 639 548 613 1355 1043 1254 323 508 394 381 414 361 350 565 653 1036 934 978 1026 1077 1252 684 932 918 785 739 611 373 360 329 530 681 675 1201 1253 1340 736 1004 966 844 854 557 1247 1290 1310 1167 1228 1180 526 434 504 1576 1394 9774 67 58 65 7676 7080 7580 X100 100 Root_Neg_259 259 2.43 329.0871 Query-731_AC_Root_Neg-406 NA 6.822097378 2.624639769 [M-H]- 0.8 TRUE C16H14N2O6 NA NA NA -1 -1 934.9324 663.7457 500 Sha_R04_2_FDDAn 329.08841:1442 330.09176:240 331.09512:65 108.01682:17 123.04192:63 123.04665:35 152.00838:18 167.02267:39 167.03397:349 167.04816:17 168.03236:27 169.03726:26 1388 1215 1342 2759 2773 2507 610 533 635 691 834 1047 1459 1442 1538 1120 1072 1136 1325 1118 1479 603 624 760 1529 1955 1748 1097 1071 1081 1676 1771 1825 2114 2188 2286 2020 1847 1787 1693 1779 1670 996 707 982 1071 1218 1238 1653 1768 1673 1147 1072 1345 1566 1238 1396 1199 1277 1462 1575 1452 1703 692 940 733 3574 3643 681 811 935 1007 379 378 458 X2 2 Root_Neg_26 26 1.84 117.0186 Query-26_GM_Root_Neg-16 C4H6O4 4.642378559 1.701872889 [M-H]- 1 TRUE C4H6O4 NA NA NA -1 -1 810.4756 878.2169 1000 Tsu_0_R08_3_FDDAn 117.01857:3897 118.02192:303 119.02528:29 73.03003:179 99.01128:24 117.01546:131 2381 2159 2333 4078 4039 4126 3007 3111 2913 3965 3786 4022 3896 3968 3594 2219 2235 2638 3302 2697 2765 3285 3237 3475 4228 4090 3897 3020 3149 2768 1330 1193 1386 2897 2670 2873 3257 3168 3520 1556 1229 1496 5543 5008 5125 1564 1529 1327 3360 3827 3394 4631 5053 4996 3223 2888 3020 3839 3336 3532 2652 3245 2883 4332 4449 4229 3791 3413 205 355 268 299 1717 1717 1814 X101 101 Root_Neg_264 264 6.43 329.2325 Query-741_ZM_Root_Neg-253 FA 18:1+3O 3.976945245 1.806282723 [M-H]- 0.8133333 TRUE C18H34O5 Oxydized fatty acids MDIUMSLCYIJBQC-UHFFFAOYNA-N O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC MS/MS spectrum is matched but RT is different -1 -1 920.3702 810.4851 500 Cvi_0_R01_1_FDDAn 329.23712:1528 330.24047:367 331.24383:58 99.08255:16 139.11656:20 329.22742:217 693 841 871 1528 1312 1555 2052 2228 2285 2338 2355 2443 1775 1782 1830 2179 2532 2214 1395 1125 1159 1622 1801 1589 1202 1109 1260 1891 1734 1604 928 966 1136 842 938 815 830 800 763 1242 1210 1257 2645 2760 2503 1336 1106 1251 2223 2140 2211 1502 1209 1524 2429 2330 2377 1301 1220 1360 2167 2072 1985 2236 2150 2119 1313 1217 6902 3996 3527 3555 4382 3523 4281 X102 102 Root_Neg_265 265 1.78 330.046 Query-743_MT_Flower_Neg-712 NA 5.294365013 2.108171467 [M-H]- 0.9733334 TRUE C12H14NO8P NA NA NA -1 -1 815.8754 865.0955 600 Mib_22_R03_1_FDDAn 330.04419:2056 331.04754:668 332.0509:54 96.9916:47 122.02299:31 138.97723:31 168.02879:31 186.04584:21 228.03377:22 270.01367:63 270.0332:20 330.04156:259 4143 4246 3859 3516 3648 3466 1628 1530 1251 2056 2167 2553 2443 2481 2546 2485 2407 2788 4530 4309 4004 2285 2154 2667 3115 3205 3587 1967 2222 2330 4079 3616 3819 4787 4865 4607 4743 5137 4599 2859 3261 3096 1219 1188 1382 2813 2949 3219 2518 2758 2986 3048 3201 3214 2921 3293 3076 1863 1835 1889 2804 2944 2672 2046 2272 2361 3168 3130 495 1075 998 973 1502 1537 1548 X103 103 Root_Neg_268 268 10.17 333.2428 "9,11-Methane-epoxyprostaglandin F1.alpha." "9,11-Methane-epoxyprostaglandin F1.alpha." 13.64539007 2.025263158 [M-H-H2O]- 0.3866667 TRUE C21H36O4 Prostaglandins and related compounds VGRVXLWYKKBTNM-ZYTSRKHRNA-N CCCCC[C@H](O)\C=C\[C@H]1C2CC(CO2)[C@@H]1CCCCCCC(O)=O MS/MS is matched (from public library) -1 -1 706.6781 663.3998 666.6667 Fei_0_R05_2_FDDAn 333.24179:1924 334.24514:438 335.2485:17 315.24124:23 333.24139:109 762 676 750 1356 1064 1083 884 788 705 1512 1879 1706 1246 1211 1082 1844 1924 1575 1030 1208 950 701 849 1014 968 1049 993 998 816 965 625 693 731 607 565 628 585 499 609 919 713 942 451 356 364 983 958 862 140 192 145 1240 1215 973 968 943 890 914 1019 1158 1577 1398 1379 1331 1456 1544 1528 1481 1636 1079 1227 1175 1740 1823 1797 X104 104 Root_Neg_271 271 2.38 338.0876 Query-770_AT_Root_Neg-388 6-hydroxyindole-3-carboxylic acid beta-D-glucopyranosyl ester 8.057408844 2.692766399 [M-H]- 1 TRUE C15H17NO8 Indole and derivatives VZZSVZUINKFSIE-UHFFFAOYNA-N O=C(OC1OC(CO)C(O)C(O)C1(O))C3=CNC2=CC(O)=CC=C23 -1 -1 906.5842 955.6882 1000 Tsu_0_R08_3_FDDAn 338.08789:10322 339.09124:2958 340.0946:426 72.26371:20 101.02403:27 104.05009:21 130.02838:17 131.03546:306 131.04868:16 132.0368:94 132.04549:475 132.18155:16 133.04776:69 134.06667:40 175.02724:95 176.03358:811 176.04997:18 177.02795:34 177.04083:89 209.9406:45 261.9621:17 338.08569:250 5451 5444 5559 5961 5903 5908 2468 2331 2755 1354 1496 1308 9592 10179 9969 4220 4212 4291 2695 2354 2666 4408 4450 3857 9981 10386 10322 3943 3831 3384 2830 2624 2761 3212 2842 3159 1288 1508 1448 5222 5056 4883 4358 4539 4511 3435 3160 3295 4127 4095 4189 3776 3871 4116 3585 3766 3279 2313 2567 3014 4872 4974 4778 3983 3951 3737 7155 7121 66899 5674 5356 5696 724 699 537 X105 105 Root_Neg_290 290 3.7 351.1287 Query-824_MT_LeafStem_Neg-453 C14H24O10 2677 35.22368421 [M-H]- 0.1066667 TRUE C14H24O10 NA NA NA -1 -1 921.6627 757.2456 428.5714 RRS_7_R09_1_FDDAn 351.12668:1599 352.13003:588 353.13339:202 101.06234:27 126.90237:23 249.05652:27 351.12305:108 91 79 76 130 173 166 47 69 56 46 48 38 2577 2647 2677 56 57 66 32 32 49 28 40 55 100 114 140 1599 1614 1267 35 28 58 61 46 29 22 42 50 31 66 44 962 1052 986 203 233 171 827 752 747 591 682 682 25 0 4 102 75 72 824 953 973 51 78 27 935 1039 12429 1288 1243 1166 79 89 79 X106 106 Root_Neg_298 298 3.37 355.1028 Query-849_GU_LeafStem_Neg-851 1-O-Feruloylglucose-A 7.87601626 2.271395076 [M-H]- 0.8266667 TRUE C16H20O9 Ferulic acid and derivatives JWRQVQWBNRGGPK-UHFFFAOYNA-N O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=CC(O)=C(OC)C=2 MS/MS spectrum is matched but RT is different -1 -1 868.1693 836.9881 450 Bur_0_R02_1_FDDAn 355.10339:2283 356.10674:847 357.1101:328 134.03445:120 139.22232:17 149.05806:128 151.04198:21 152.00832:17 172.06435:20 178.02248:159 179.02867:21 179.09058:18 180.26906:20 193.05276:515 194.0489:18 194.05751:90 203.03055:18 355.10059:16 2421 1773 2260 1196 1324 1221 2283 2499 2574 1128 935 1071 707 789 746 731 1221 1010 2340 2154 2172 796 862 730 2996 2671 2668 1706 1557 1900 1494 1305 1459 1113 1535 1484 2311 2152 1996 1248 1163 1313 1802 2077 2108 500 491 571 3791 3561 3875 1025 1134 1020 2150 1785 2329 1701 1815 1979 1764 1624 1902 1543 1522 1117 1967 1960 1500 1335 1280 1148 893 836 897 X107 107 Root_Neg_299 299 2.93 355.1028 Query-849_GU_LeafStem_Neg-851 1-O-Feruloylglucose-A 6.747922438 2.182795699 [M-H]- 0.6666667 TRUE C16H20O9 Ferulic acid and derivatives JWRQVQWBNRGGPK-UHFFFAOYNA-N O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=CC(O)=C(OC)C=2 -1 -1 815.4587 844.183 450 Got_7_R16_1_FDDAn 355.10257:1832 356.10592:496 357.10928:365 134.03171:28 134.04019:21 135.03931:18 149.05713:57 151.03955:19 153.01379:36 154.02238:30 155.033:20 178.02415:112 193.05162:469 194.04543:28 195.06038:18 215.07323:25 223.05376:20 355.06604:20 1107 861 948 1073 1104 1084 2146 2073 2116 1117 1068 1166 615 533 683 893 947 937 1207 1211 1101 479 495 719 1151 1286 1268 1030 1302 1038 897 824 802 1032 837 773 1336 1043 997 1455 1201 1505 1186 1128 1060 521 360 376 1832 1803 2022 934 1056 1155 2436 1754 2273 1373 1372 1299 1333 1414 1182 1237 1257 1308 1283 1473 3062 2362 2469 2092 984 854 886 X108 108 Root_Neg_304 304 4.37 357.1339 Pinoresinol Pinoresinol 5.212435233 2.20856202 [M-H]- 0.28 TRUE C20H22O6 Furanoid lignans HGXBRUKMWQGOIE-UHFFFAOYNA-N COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(O)C=C1 MS/MS spectrum is matched but RT is different -1 -1 971.8628 579.6718 428.5714 Got_7_R16_1_FDDAn 357.13724:1554 358.14059:659 359.14395:161 151.0386:47 152.04395:26 357.12762:17 758 635 840 1121 943 881 989 1114 815 478 422 508 1061 1080 1048 1074 872 830 889 657 906 588 385 586 962 929 1044 1063 1049 1139 932 990 889 1587 1717 1373 847 953 959 748 870 712 724 665 706 863 869 908 1554 1420 1502 796 918 1204 1321 1092 1200 911 902 741 773 741 649 805 1114 905 1977 1710 4646 1902 1983 1878 948 982 879 X109 109 Root_Neg_305 305 1.76 358.0271 2-Propenyl glucosinolate 2-Propenyl glucosinolate 487.6 40.63333333 [M-H]- 0.04 TRUE C10H17NO9S2 Alkylglucosinolates PHZOWSSBXJXFOR-UHFFFAOYNA-N OCC1OC(SC(CC=C)=NOS(O)(=O)=O)C(O)C(O)C1O -1 -1 685.4769 738.5448 218.75 Tamm_2_R22_3_FDDAn 358.02826:1953 359.03161:496 360.03497:302 59.014:22 74.99413:64 95.95441:39 96.95338:46 96.9604:48 97.94873:20 181.0031:27 195.03461:17 227.05634:18 274.99274:20 351.79257:17 358.01294:72 12 16 24 331 278 322 19 16 20 80 105 153 76 68 60 13 23 25 6 8 6 9 27 17 12 14 15 146 233 228 4 17 7 12 4 22 35 78 65 459 462 458 21 18 26 49 16 34 139 210 162 49 20 37 430 519 459 320 314 167 194 245 244 64 60 77 2316 2438 13386 8908 12195 9018 4617 3856 4783 X110 110 Root_Neg_308 308 3.87 359.1491 Query-872_Lariciresinol Lariciresinol 8.204347826 2.444300518 [M-H]- 0.28 TRUE C20H24O6 "7,9'-epoxylignans" MHXCIKYXNYCMHY-UHFFFAOYNA-N COC1=CC(CC2COC(C2CO)C2=CC(OC)=C(O)C=C2)=CC=C1O MS/MS spectrum is matched but RT is different -1 -1 939.0461 857.1089 428.5714 Tamm_2_R22_2_FDDAn 359.14969:1560 360.15304:847 361.1564:187 130.09399:17 158.03719:20 160.05591:22 161.06163:17 173.06503:24 174.06596:26 175.07895:35 178.05956:39 192.0712:17 329.14264:215 330.1445:23 330.15302:44 604 351 427 841 1107 1051 536 549 624 428 377 505 437 333 394 497 635 640 891 933 825 504 518 538 1070 1192 1121 595 599 752 1038 1031 970 1164 1254 1371 755 778 750 496 431 455 317 372 351 415 396 469 1221 1280 1297 229 381 369 1183 953 1376 845 923 887 886 860 772 970 830 790 1887 1560 107419 97848 101134 97437 31393 32927 33786 X111 111 Root_Neg_309 309 4.06 359.1498 Query-872_Lariciresinol Lariciresinol 12.22297297 2.656387665 [M-H]- 0.2533333 TRUE C20H24O6 "7,9'-epoxylignans" MHXCIKYXNYCMHY-UHFFFAOYNA-N COC1=CC(CC2COC(C2CO)C2=CC(OC)=C(O)C=C2)=CC=C1O MS/MS spectrum is matched but RT is different -1 -1 802.1357 705.2665 476.1905 C24_R12_1_FDDAn 359.14862:1516 360.15197:683 361.15533:57 117.01689:16 122.04027:18 159.04681:16 160.0457:16 160.05341:25 163.22282:16 175.07318:40 176.08998:26 192.08272:66 193.08771:19 329.12476:18 329.14182:67 330.13458:68 359.14462:19 556 662 504 551 716 1171 1165 1218 1619 714 517 624 291 147 250 700 823 804 251 431 413 1140 877 814 421 574 329 636 591 623 331 247 262 1807 1809 1805 1516 1516 1397 652 536 536 685 852 669 240 193 236 727 1123 1008 937 1077 1207 536 568 620 1142 1282 1031 429 573 645 1468 1583 1377 594 634 52380 93554 90492 99355 45185 46096 43618 X112 112 Root_Neg_315 315 3.37 365.1444 Query-880_AT_Root_Neg-418 C15H26O10 20.01327434 2.153809524 [M-H]- 0.8666667 TRUE C15H26O10 NA NA NA -1 -1 943.7568 879.8599 800 UKNW06_460_R23_1_FDDAn 365.14395:2411 366.1473:671 367.15066:253 89.02342:18 101.0222:54 161.04077:26 161.05164:41 365.14127:157 1801 1651 1861 1010 1167 1253 1156 1398 1324 2324 1619 2186 3547 4158 4523 1914 2631 2100 1090 1121 1156 2159 2283 1927 1239 1221 1282 3609 3310 3822 1678 1605 1701 1182 1547 1554 2478 2410 2261 3312 3069 2606 2122 2447 2372 1777 1562 1921 2875 2833 2882 274 249 225 2626 1851 2339 895 950 924 3400 3653 3798 2829 2678 2212 2676 3274 401 17452 1141 18855 986 822 906 X113 113 Root_Neg_321 321 3.86 371.0976 Query-899_ZM_Leaf_Neg-310 C16H20O10 36.63106796 2.21680376 [M-H]- 0.7866667 TRUE C16H20O10 NA NA NA -1 -1 956.0229 809.6426 454.5455 C24_R12_1_FDDAn 371.09647:2434 372.09982:861 373.10318:197 99.00365:57 113.02006:44 121.03207:63 209.04225:20 249.06058:180 371.09247:244 2761 1962 2130 2809 2709 2804 1702 1830 1510 1410 1151 1618 1836 1717 1618 1238 1327 1627 2392 2632 2748 2436 2328 2169 1801 1737 1830 1325 1357 1424 1399 1366 1555 1702 1904 2142 2434 2357 2524 2379 2051 2153 884 760 858 743 917 702 3429 3368 3773 972 823 1292 170 102 138 1607 1845 1785 1250 1254 1219 2366 2418 2255 1097 1168 296 8438 8619 8500 160 184 256 X115 115 Root_Neg_332 332 2.63 379.1237 Query-934_AT_LeafStem_Neg-515 C14H22O9 25.24213836 6.683597002 [M-H]- 0.5866666 TRUE C15H24O11 NA NA NA -1 -1 693.0613 825.7502 1000 Ler_R11_3_FDDAn 379.12186:4530 380.12521:1435 381.12857:357 89.02357:143 90.02092:30 101.025:35 113.01941:88 119.03271:17 125.02336:18 132.0383:27 165.91074:16 179.05069:233 179.06267:31 379.11618:46 1056 1189 1029 1435 1285 1485 2835 2674 2843 317 335 414 921 798 830 2407 2288 2683 1388 1447 1730 757 681 725 1089 894 945 1490 1735 1274 1895 1895 1805 4989 5286 4530 6979 6812 7518 1151 914 1060 1128 1201 1215 2058 2189 2065 623 494 720 8027 7829 7679 1398 1698 1504 545 624 484 424 576 581 840 922 1130 1933 1781 455 13588 12929 13189 369 482 437 X116 116 Root_Neg_333 333 3.06 380.0982 Query-937_AT_Root_Neg-432 C17H19NO9 25.32444444 3.534739454 [M-H]- 0.7466667 TRUE C17H19NO9 NA NA NA -1 -1 908.8522 878.0932 750 Br_0_R15_3_FDDAn 380.09732:1803 381.10067:831 382.10403:229 131.03798:50 132.0443:69 133.04951:45 175.02628:34 176.03366:227 379.09183:16 380.09583:40 1612 1878 1822 512 652 491 1821 2085 1933 430 383 394 5512 4794 5698 3037 3382 3429 1496 1680 1692 1066 1290 1144 904 861 969 4269 3960 4396 1654 1309 949 1913 1329 1288 1078 807 404 1134 1185 1226 1132 1146 1015 1923 2268 1803 2658 2776 2464 1462 1637 1465 1182 1009 1245 224 360 325 2369 2621 2594 3284 3107 3149 2449 2520 4835 5873 5685 6288 4084 4136 4139 X117 117 Root_Neg_341 341 3.39 385.1129 Query-953_ZM_Root_Neg-351 1-O-Sinapoylglucose-isomer A 13.43418014 4.163922691 [M-H]- 0.6 TRUE C17H22O10 Sinapinic acid and derivatives XRKBRPFTFKKHEF-UHFFFAOYNA-N O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=C(OC)C(O)=C(OC)C=2 -1 -1 824.6429 880.9952 647.0588 Cvi_0_R01_2_FDDAn 385.11176:2722 386.11511:1171 387.11847:305 89.02258:20 174.99895:43 178.05707:35 190.0155:65 190.02313:147 191.03978:41 192.03287:22 205.04604:433 205.06273:29 206.0515:59 207.05615:16 217.0032:18 217.0197:30 221.08122:38 223.05258:38 223.063:37 224.05734:39 236.06763:25 247.05116:21 247.06155:27 247.07022:24 265.04025:16 265.07999:16 325.09692:17 385.11035:95 1262 1168 1195 2594 2722 2803 954 833 937 1125 1175 1147 432 580 789 786 762 515 1494 1632 1497 1759 1666 1781 1132 1018 1087 870 786 872 2029 2154 2082 4230 4435 4345 2695 2836 2883 2000 1873 2105 1397 1476 1449 2035 2037 2309 2392 1913 2502 900 861 826 5766 5678 5817 1281 1923 1921 910 905 893 694 546 649 1212 1503 203 254 165 222 259 283 299 X118 118 Root_Neg_345 345 2.93 387.1291 Query-963_AT_Root_Neg-439 Coniferin 2.913221289 1.479150074 [M-H]- 1 TRUE C16H24N2O7S Phenolic glycosides-coniferyl alcohol SFLMUHDGSQZDOW-UHFFFAOYNA-N OCC=CC2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=C2 -1 -1 800.7222 947.5319 1000 Est_1_R10_1_FDDAn 387.12952:36759 388.13287:14917 389.13623:3110 73.03118:17 96.96382:18 109.02663:17 146.03415:89 161.06023:105 164.03893:18 164.04883:23 174.99773:24 179.05405:37 179.07159:789 180.07182:85 180.08505:20 181.07584:41 207.04822:23 209.9313:18 259.08325:16 271.91901:23 341.1106:46 341.13089:41 343.09589:20 345.06595:24 387.12939:439 29232 31251 30679 38820 40772 38222 42748 43020 44632 29323 26405 27863 28840 28583 27920 34231 34648 34291 26037 23499 23281 19696 17849 19585 34238 39298 37009 38747 36729 38369 36759 35156 33916 39738 39412 38027 40884 34647 38850 39467 39365 38565 23061 21857 22289 22134 19440 20241 38503 36702 39569 34055 32665 34115 31519 30955 35505 37687 35845 35344 39408 42744 41260 27270 28099 27946 43713 44243 3004 976 871 809 1028 1022 1104 X119 119 Root_Neg_346 346 1.78 388.0365 (2S)-2-Hydroxy-3-butenyl-glucosinolate (2S)-2-Hydroxy-3-butenyl-glucosinolate 1177 42.03571429 [M-H]- 0.04 TRUE C11H19NO10S2 Alkylglucosinolates MYHSVHWQEVDFQT-UHFFFAOYNA-N OCC1OC(SC(CC(O)C=C)=NOS(O)(=O)=O)C(O)C(O)C1O -1 -1 748.8746 728.8139 181.8182 UKNW06_460_R23_1_FDDAn 388.0372:1177 389.04055:523 390.04391:181 119.03296:21 143.02962:16 154.0522:36 388.03693:133 16 18 15 34 41 16 8 33 14 321 280 356 12 6 6 41 29 0 26 35 8 30 6 18 47 27 4 23 28 11 28 18 37 19 25 30 59 69 89 23 14 17 34 19 38 215 303 263 52 34 40 20 40 17 21 14 18 14 22 19 170 217 250 26 26 32 63 65 821 361 423 468 450 306 391 X120 120 Root_Neg_352 352 4.22 389.1234 Query-972_AT_Root_Neg-444 C20H22O8 8.156063618 3.627320955 [M-H]- 0.9333333 TRUE C20H22O8 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 463.6207 747.7971 800 T540_R21_3_FDDAn 389.12219:1326 390.12554:249 391.1289:39 123.04943:34 165.04813:16 165.05605:23 166.06013:17 193.04535:76 194.05002:34 195.07263:22 196.0753:52 282.07928:21 341.09805:23 343.11063:44 1358 1443 1179 2289 2378 2292 1798 1756 1758 1774 1767 1415 5222 5610 5296 2281 2406 2429 1095 1005 1037 1566 1488 1533 1691 1962 1602 2636 2837 2655 2133 2383 2129 2368 2499 2448 1371 1263 1346 2136 2107 2262 1745 1568 1709 1345 1280 1370 2684 2663 2563 2869 2953 3068 8205 7885 7514 3904 3174 3806 3857 3987 3485 1313 1278 1326 5831 6767 1689 1004 401 449 628 795 839 X7 7 Root_Neg_36 36 2.04 122.024 Isonicotinate Isonicotinate 6.669064748 2.1359447 [M-H]- 0.3733333 TRUE C6H5NO2 Pyridinecarboxylic acids TWBYWOBDOCUKOW-UHFFFAOYSA-N OC(=O)C1=CC=NC=C1 MS/MS is matched (from public library) -1 -1 871.0782 871.0782 1000 Ler_R11_1_FDDAn 122.02457:1798 123.02792:138 124.03128:0 78.03764:35 122.01926:23 916 833 975 343 311 347 487 436 446 559 563 636 1151 1384 1351 650 852 667 683 627 611 393 332 277 585 514 570 868 693 756 1224 1209 1273 1798 1839 1615 1494 1484 1404 902 806 757 435 519 505 1078 1048 1139 1102 1358 1231 765 968 981 923 719 974 389 467 368 1058 1231 1020 347 397 325 1832 1604 8593 8947 8195 8547 12543 12278 11799 X121 121 Root_Neg_362 362 3.15 399.0925 Query-1003_AT_Root_Neg-454 Scopolin 5.830009497 2.193283315 [M+FA-H]- 1 TRUE C16H20N2O8S Coumarin and derivatives SGTCGCCQZOUMJJ-UHFFFAOYNA-N O=C2OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(OC)=CC=3(C=C2) -1 -1 880.434 923.6563 1000 Sha_R04_1_FDDAn 399.09116:6140 400.09451:2693 401.09787:797 116.53407:17 148.00629:28 153.05664:23 176.00877:342 176.02632:29 177.01105:76 185.11989:23 191.01601:16 191.03357:1531 192.03685:267 193.03958:20 205.98248:17 207.04218:25 207.05109:16 220.99879:20 399.08041:17 4480 5081 4900 2573 4001 4263 7857 6984 8116 3485 3344 2987 6140 7946 6419 4276 3769 4205 9472 8703 7941 2555 2105 2556 3891 3632 2923 4435 3881 3505 12251 11964 11852 10559 10110 10626 9802 11246 9961 6711 6866 7611 2775 2472 2681 7511 7610 7390 3094 3865 2563 9598 10417 10364 6700 6285 5893 4804 3717 4209 3533 3561 3492 8206 7223 6982 4706 5598 4980 5497 5472 5208 4665 5101 4968 X122 122 Root_Neg_366 366 3.86 403.1238 Query-1024_AT_LeafStem_Neg-552 C17H24O11 1539 10.7372093 [M-H]- 0.05333333 TRUE C17H24O11 NA NA NA -1 -1 756.7521 849.679 666.6667 C24_R12_2_FDDAn 403.12402:3949 404.12737:1727 405.13073:169 59.01553:57 71.01638:20 87.00751:20 119.02908:23 135.0481:19 139.03337:17 153.04964:89 161.04509:28 242.04817:34 401.9924:20 403.09518:27 403.1185:239 85 97 114 1035 1075 966 741 841 643 137 94 181 2 84 96 380 613 623 614 640 720 741 573 661 277 291 225 467 452 501 221 132 287 602 583 689 4544 3949 4617 430 510 588 127 184 216 617 559 585 681 583 801 1753 1526 1767 83 51 85 179 246 177 274 274 280 629 642 578 147 157 7683 3644 3405 3699 3587 3437 3605 X8 8 Root_Neg_37 37 2.37 122.024 Isonicotinate Isonicotinate 27.60176991 4.613905325 [M-H]- 0.2666667 TRUE C6H5NO2 Pyridinecarboxylic acids TWBYWOBDOCUKOW-UHFFFAOYSA-N OC(=O)C1=CC=NC=C1 MS/MS is matched (from public library) -1 -1 854.3932 854.3932 1000 Ts_1_R07_3_FDDAn 122.02441:2305 123.02776:253 124.03112:18 78.03175:44 78.0382:30 122.02231:65 638 617 485 699 573 680 1638 1694 1920 1635 1557 1646 504 620 509 112 133 116 1026 1064 1035 2243 2315 2305 364 416 393 676 890 683 330 321 381 203 176 221 190 179 197 1000 1215 1021 1033 1034 931 1819 2050 1931 563 486 549 890 732 784 2891 3119 2877 1008 1105 1108 566 639 666 455 452 505 995 1071 2253 563 743 578 285 430 425 X9 9 Root_Neg_38 38 1.62 128.0345 D-Pyroglutamic acid D-Pyroglutamic acid 9.21299639 3.948427024 [M-H]- 0.08 TRUE C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-GSVOUGTGSA-N OC(=O)[C@H]1CCC(=O)N1 MS/MS is matched (from public library) -1 -1 845.7324 863.6031 1000 Tsu_0_R08_1_FDDAn 128.03423:12778 129.03758:1072 130.04094:416 58.02739:25 82.02851:17 128.03305:525 14651 15195 15512 13835 12987 13906 39236 38415 40528 35608 36321 25732 19349 22185 30461 52416 52735 52655 12594 13950 14406 61248 47310 60078 12778 10529 10435 16919 15843 16528 27591 20816 27425 26297 40531 25520 14546 7996 11665 32914 42269 31708 13087 13047 12770 11502 10769 10677 8822 8274 8233 8012 9300 8636 20127 21109 20705 20188 19972 20211 14508 14305 15174 16480 10969 12456 6904 7095 1464 2364 2361 2419 4870 4856 4454 X123 123 Root_Neg_383 383 2.2 413.1649 Query-1048_ZM_Seed_Neg-120 C16H30O12 94.3125 2.758683729 [M-H]- 0.1333333 TRUE C23H26O7 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 740.6044 874.8594 750 Bur_0_R02_3_FDDAn 413.16486:1215 414.16821:347 415.17157:89 120.00932:28 161.0423:39 208.05981:24 210.03389:16 251.12192:22 413.13162:21 413.15802:49 1013 1178 1080 96 76 76 1027 974 1215 328 399 406 713 790 774 954 977 899 17 15 16 943 949 999 528 547 552 502 443 499 640 567 508 315 349 334 576 469 382 690 532 417 887 757 1043 1431 1452 1375 150 215 217 560 638 448 622 582 578 533 597 598 611 533 410 275 161 247 194 170 14586 10153 11267 10503 38635 40503 40477 X10 10 Root_Neg_39 39 1.73 128.0346 D-Pyroglutamic acid D-Pyroglutamic acid 5.85559867 2.761579016 [M-H]- 1 TRUE C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-GSVOUGTGSA-N OC(=O)[C@H]1CCC(=O)N1 MS/MS is matched (from public library) -1 -1 858.6431 858.6426 1000 Bor_4_R06_2_FDDAn 128.03503:19836 129.03838:1251 130.04174:268 82.02715:21 128.03438:873 22703 21657 21448 21407 21687 22496 41531 39945 41387 34469 35166 32187 30737 33167 32297 50593 51064 51472 20537 19836 20234 61950 63381 61082 17640 17762 18901 24305 24820 24397 29517 30793 30113 44180 42677 43159 15978 15371 14612 45706 46269 45248 19142 18575 19446 15951 16697 16815 12887 14129 14780 12830 12214 13522 27757 26726 26875 29173 31224 30838 22094 23177 22951 18598 18636 18686 10978 10823 2536 3330 3253 3525 8425 8777 8478 X124 124 Root_Neg_398 398 4.82 431.0973 Kaempferol-3-O-rhamnoside Kaempferol-3-O-rhamnoside 36.74324324 3.694293478 [M-H]- 0.2666667 TRUE C21H20O10 Flavonoid-3-O-glycosides SOSLMHZOJATCCP-UHFFFAOYNA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O -1 -1 866.1914 924.3638 437.5 Ty_0_R24_1_FDDAn 431.09879:2581 432.10214:1060 433.1055:149 59.01564:21 152.99611:124 196.03876:21 227.02864:44 227.04663:23 243.02365:30 255.01549:33 255.03308:94 256.03214:17 256.0564:66 274.09766:21 284.02988:39 284.04138:113 285.03674:341 285.0708:20 286.03357:21 286.04376:16 431.08105:47 431.09738:124 1147 1025 1156 827 934 639 1144 1328 1260 472 429 473 742 828 736 1323 1192 1287 406 276 402 636 748 800 417 345 257 654 596 673 904 816 923 257 324 284 129 92 127 533 390 573 619 366 544 75 73 76 1871 1916 1834 871 1041 940 2719 2494 2544 185 384 403 795 882 947 776 575 473 965 1122 19936 13495 15428 11625 31243 34350 33294 X125 125 Root_Neg_399 399 5.37 431.0979 Kaempferol-7-O-rhamnoside Kaempferol-7-O-rhamnoside 9.068027211 2.08234769 [M-H]- 1 TRUE C21H20O10 Flavonoid-7-O-glycosides HQNOUCSPWAGQND-UHFFFAOYNA-N CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O -1 -1 893.427 942.9519 733.3334 Mib_22_R03_2_FDDAn 431.09796:5048 432.10131:1814 433.10467:422 78.95629:22 107.01057:22 149.99132:17 151.00156:126 151.00896:90 152.99493:138 164.01433:20 171.00664:20 184.04889:16 185.05873:21 241.06419:23 255.03148:23 257.03922:61 259.05438:17 279.23926:24 284.01889:16 284.04721:23 285.04135:235 286.03159:16 286.04553:109 431.05273:21 431.09552:594 4918 3956 4684 7010 8267 8139 6600 7527 7049 5366 5048 4923 4724 4739 4199 4390 4481 4262 5859 5628 5643 3641 3817 4199 1980 2223 1905 1367 1362 1371 2785 2659 2671 3627 3592 3893 1786 1845 1625 5153 5127 5217 2326 2483 2009 1028 1206 1149 6579 6122 6419 9113 9331 8481 6498 5987 6598 4756 4572 4547 4318 3740 4023 2621 2355 2524 4812 5842 631 695 534 568 1118 1045 1228 X126 126 Root_Neg_401 401 4.58 433.1133 Naringenin-7-O-glucoside Naringenin-7-O-glucoside 72.38235294 5.644495413 [M-H]- 0.1866667 TRUE C21H22O10 Flavonoid-7-O-glycosides DLIKSSGEMUFQOK-UHFFFAOYNA-N OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O -1 -1 891.647 906.3382 700 Mr_0_R19_1_FDDAn 433.11401:2461 434.11736:1397 435.12072:212 107.01477:62 107.02197:31 119.04333:16 119.04971:48 119.05438:18 136.01114:21 150.94511:17 151.00085:308 152.99297:70 271.06131:1006 272.06418:159 272.08331:16 273.06253:20 295.06863:21 313.06543:21 433.11136:40 200 483 362 1418 1321 1484 560 549 528 422 436 471 520 598 657 397 519 329 399 530 472 177 295 266 366 424 288 108 144 98 1500 1129 1508 322 436 361 351 366 438 141 148 153 295 202 319 45 33 37 620 850 829 560 544 632 1062 1111 1033 2461 2396 2425 114 138 97 312 298 269 519 608 657 1443 1614 1416 918 917 800 X127 127 Root_Neg_403 403 4.01 433.1149 Query-1139_GU_Root_Neg-1006 "5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one" 23.11842105 5.779605263 [M-H]- 0.04 TRUE C21H22O10 Flavanone O-glycosides DLIKSSGEMUFQOK-UHFFFAOYNA-N O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3) -1 -1 568.3005 845.8483 500 Mr_0_R19_1_FDDAn 433.11325:1456 434.1166:609 435.11996:198 102.06162:29 107.00952:16 151.00151:65 175.21088:22 229.80174:35 271.05182:89 271.07117:41 272.0701:16 362.26318:32 432.03427:17 432.92883:20 433.10208:55 297 427 397 388 444 664 490 306 556 424 474 555 453 479 514 445 547 469 316 242 320 273 381 334 274 438 386 229 211 232 358 541 499 227 240 230 185 178 179 83 118 103 227 341 364 75 113 78 369 425 512 233 142 236 254 303 164 1456 1757 1249 303 304 266 471 461 596 245 166 3810 1688 1783 1928 2462 2655 2444 X11 11 Root_Neg_41 41 1.92 130.0866 Query-48_MT_LeafStem_Neg-28 C6H13NO2 4.465081724 1.725028703 [M-H]- 0.9066667 TRUE C6H13NO2 NA NA NA -1 -1 968.9171 862.4329 500 Kas_2_R17_1_FDDAn 130.08766:1309 131.09101:133 132.09437:0 115.00414:19 130.08423:118 1338 1392 1306 2071 1983 2075 1843 1807 1673 706 791 939 1874 1501 1665 1597 1723 1521 1391 1804 1770 1366 1327 1295 1860 1816 1643 1745 1849 1824 2991 3005 2802 1856 1816 1773 1798 1722 1776 2023 1966 1710 672 779 869 2629 2221 2426 1654 1638 1731 1309 1339 1326 1859 1722 1578 1234 963 1094 1742 1658 1757 1779 1555 1755 2126 2386 4104 6215 6409 6182 2606 2918 2944 X128 128 Root_Neg_415 415 4.01 443.1567 Query-1173_MT_Root_Neg-951 C20H28O11 12.92682927 3.375796178 [M-H]- 0.01333333 TRUE C20H28O11 NA NA NA -1 -1 762.5634 799.8274 600 Bor_4_R06_1_FDDAn 443.15671:1060 444.16006:256 445.16342:160 89.02331:20 101.01883:25 207.10303:16 283.11191:20 297.10007:23 401.12741:27 401.14856:23 443.14694:80 713 561 590 689 580 534 142 266 193 396 256 463 864 691 560 248 214 223 1060 870 869 252 202 140 164 147 160 376 406 416 265 332 298 269 257 241 486 432 410 312 249 218 954 890 858 380 197 214 114 155 81 293 386 293 173 228 180 560 535 414 339 327 314 302 451 342 262 339 5518 3799 3649 3607 3649 3423 4176 X129 129 Root_Neg_416 416 6.28 444.136 Query-1177_AT_Root_Neg-498 C16H31NO9S2 11.64884135 2.574862096 [M-H]- 0.88 TRUE C16H23N5O10 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 797.999 867.5613 1000 Ts_1_R07_2_FDDAn 444.1376:1617 445.14095:580 446.14431:127 74.98893:17 96.95567:40 259.0209:20 444.13733:158 1487 1468 1697 4564 4645 4111 1682 1855 1904 2964 3100 3321 3768 3564 3806 2973 3160 3291 1986 1892 1971 1730 1617 1458 6363 6437 6535 3488 3698 3587 1648 1673 1770 4117 4316 4672 1218 1264 1136 3339 3417 3154 2471 2511 2511 2493 2781 2748 1211 1231 1243 1615 1582 1357 3417 3260 3644 924 1130 1064 2690 2637 2538 788 886 797 614 560 2183 1248 1277 1187 2504 2487 2615 X130 130 Root_Neg_417 417 6.15 444.1362 Query-1177_AT_Root_Neg-498 C16H31NO9S2 70.50996016 7.070715142 [M-H]- 0.8 TRUE C16H23N5O10 NA NA NA -1 -1 785.8275 839.2881 1000 RRS_7_R09_1_FDDAn 444.13681:3232 445.14016:645 446.14352:128 95.95332:29 96.96369:28 101.02923:20 353.32501:16 444.1022:25 444.13306:315 4384 4771 4430 7775 7784 7586 694 691 654 3416 3315 3440 17280 16358 17698 2336 2335 1992 1347 1117 1191 2652 2503 2824 6861 6507 6730 3232 3229 3439 6700 6917 6910 2326 2814 2605 1287 1205 1258 1895 1890 1730 3279 3002 3351 2643 2465 2539 681 671 631 1834 2058 1847 2072 2132 2198 311 250 278 2310 2266 2724 363 348 314 655 818 5865 3734 3203 3531 3773 3858 3913 X12 12 Root_Neg_42 42 1.87 134.0464 Query-63_OS_LeafStem_Neg-28 C5H5N5 3.461741425 1.937961595 [M-H]- 0.05333333 TRUE C5H5N5 NA NA NA -1 -1 555.2499 750 1000 Cvi_0_R01_2_FDDAn 134.04692:1212 135.05027:171 136.05363:78 107.03855:20 134.04108:46 641 714 692 1312 1212 1242 646 657 758 681 823 702 851 852 790 760 735 677 671 644 622 469 499 514 850 816 774 939 886 972 888 751 802 465 548 406 529 625 550 420 531 450 473 407 479 997 1084 932 714 881 852 613 543 679 431 540 577 727 566 650 742 815 771 624 481 475 731 859 2753 2123 2059 1860 2140 2468 2381 X132 132 Root_Neg_421 421 3.19 447.0532 Query-1188_AT_LeafStem_Neg-615 Glucobrassicin 15.3357279 3.491838302 [M-H]- 1 TRUE C16H20N2O9S2 Glucosinolates DNDNWOWHUWNBCK-UHFFFAOYNA-N O=S(=O)(O)ON=C(CC2=CNC1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O) -1 -1 963.3361 934.5967 1000 Sha_R04_2_FDDAn 447.05316:75897 448.05651:40486 449.05987:23851 57.97572:18 59.01312:20 74.99055:318 79.95441:50 79.95965:139 80.96345:16 85.02678:29 89.02393:40 95.95113:1414 96.68286:28 96.90735:16 96.9598:2820 96.97182:27 97.07894:20 97.08897:17 97.58207:16 97.94913:18 97.96233:42 98.95269:103 98.96484:44 101.02333:71 102.02784:21 115.92477:22 119.03409:127 121.95387:16 123.9504:49 127.02512:23 127.92371:48 128.9328:64 138.97046:58 144.03123:16 163.06619:20 165.02132:22 171.05234:24 172.02298:26 172.03204:18 193.07158:16 195.03116:312 196.02744:61 197.03412:31 205.03578:80 205.04298:186 205.05801:16 206.04489:30 206.05382:22 214.99004:30 227.02785:55 229.02774:16 235.15979:19 237.15874:32 240.99525:32 243.02533:25 252.02766:42 252.04068:16 252.79579:58 253.97894:47 254.00168:49 255.99513:18 259.00534:134 259.02042:178 259.09171:18 269.0264:16 274.02139:18 274.99094:274 284.99261:23 290.97556:19 290.98709:57 296.9812:19 311.91595:16 313.80756:34 332.05496:23 345.22903:24 362.00287:17 367.10034:74 369.08386:21 385.87314:20 435.10242:25 447.00226:23 447.01538:21 447.05316:10497 22030 24686 24450 101112 92140 87335 22394 23478 22878 17730 15471 13270 80285 75897 86691 48824 50797 52029 17814 17906 19092 30695 34909 32858 26184 25661 27877 25983 27938 26670 20957 27357 20375 54995 57386 58841 6820 7622 8844 22305 22310 23370 104605 103938 102557 29774 29615 31763 37585 33319 36917 45600 44757 43920 26332 28457 30140 26963 27535 27096 61751 64870 62388 31985 31374 34234 32650 30921 6893 7526 7756 7633 7068 7445 6856 X133 133 Root_Neg_422 422 4.87 447.0925 Query-1193_AT_LeafStem_Neg-617 Quercitrin 25.27338129 2.677591463 [M-H]- 0.6133333 TRUE C21H20O11 Flavonol O-glycosides OXGUCUVFOIWWQJ-UHFFFAOYNA-N O=C2C(OC1OC(C)C(O)C(O)C1(O))=C(OC=3C=C(O)C=C(O)C2=3)C=4C=CC(O)=C(O)C=4 -1 -1 747.8101 857.343 500 Bur_0_R02_3_FDDAn 447.09399:1658 448.09734:553 449.1007:189 151.00072:37 163.00194:29 243.03839:30 300.02408:34 300.03696:16 301.03259:90 301.04074:37 302.03986:20 343.07428:18 356.02621:26 447.07602:103 447.08725:283 610 511 530 1525 1226 1314 1842 1862 1658 2679 2556 2486 1097 1336 1411 931 962 702 2326 2386 2466 726 694 768 974 1048 1165 455 599 396 738 830 1023 437 389 372 512 588 673 2337 2185 2221 1114 1312 1436 201 138 206 2614 2790 2775 1588 1796 1508 2396 2914 2771 2220 1920 2012 914 1052 1197 2910 3513 3438 1655 1740 2334 1685 1430 1486 2462 2389 2312 X134 134 Root_Neg_423 423 4.42 447.0927 Query-1195_Kaempferol-3-O-glucoside Kaempferol-3-O-glucoside 95.59598854 8.482837529 [M-H]- 0.92 TRUE C21H20O11 Flavonol O-glycosides-Flavonol+3O JPUKWEQWGBDDQB-UHFFFAOYNA-N O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C=C4 -1 -1 977.6058 984.248 1000 Ty_0_R24_1_FDDAn 447.09424:31978 448.09759:11573 449.10095:2496 101.94333:40 136.03119:20 139.04907:23 143.86339:16 150.99826:76 151.0051:42 154.02652:16 163.00833:43 171.04617:28 174.03285:29 175.04053:24 178.99489:19 180.00235:17 189.04039:20 200.05232:45 211.03398:17 211.0462:20 212.04128:49 213.03749:44 227.03163:649 227.0416:353 227.06128:24 228.02757:18 228.04208:20 228.05113:64 229.04749:35 229.06259:28 229.39909:16 231.28935:16 238.0511:22 240.04007:55 243.02303:41 243.03279:22 243.13457:25 255.03073:1255 255.05183:32 255.0708:42 256.0163:33 256.0376:231 256.06882:23 257.05301:16 265.07333:26 266.04257:23 270.79514:16 281.04306:37 284.03427:1692 285.0387:781 286.04187:64 286.05447:25 287.0394:21 293.83267:25 298.04355:16 304.42819:20 327.05414:18 328.02921:20 402.97626:36 424.51855:18 447.09412:3974 5286 4961 3933 13067 13843 15037 6414 6485 8442 3128 3342 3184 9476 9436 9328 5763 7777 5748 2541 2608 2687 3790 3784 3979 4727 4429 4708 2769 2470 2984 5664 5851 5675 3660 4098 3737 618 557 509 3091 2424 3277 2451 2462 2606 380 413 348 11321 12645 12718 4689 4771 3712 8873 8978 8879 3611 4305 3836 3020 2937 3011 1852 1785 1786 9072 10744 32222 19686 15729 16471 20128 15336 19274 X135 135 Root_Neg_427 427 4.54 449.1086 Flavanomarein; LC-ESI-QTOF; MS2; CE Flavanomarein; LC-ESI-QTOF; MS2; CE 51.37142857 8.210045662 [M-H]- 0.04 TRUE C21H22O11 Flavonoid-7-O-glycosides DGGOLFCPSUVVHX-RTHJTPBESA-N OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O MS/MS is matched (from public library) -1 -1 750.5035 883.165 800 Mr_0_R19_2_FDDAn 449.10696:1783 450.11031:538 451.11367:61 135.04379:154 151.00227:315 151.03813:25 189.09978:25 225.08289:26 285.04282:20 287.04959:134 287.06622:66 288.05386:20 289.17966:36 388.18661:16 449.10529:82 206 211 171 450 460 457 277 172 219 495 520 515 109 95 34 217 186 149 332 375 358 82 92 74 432 400 691 58 153 96 776 960 880 68 121 77 238 201 155 404 455 549 120 108 167 55 69 80 377 509 496 158 87 125 330 323 256 1742 1783 1798 278 205 283 198 195 234 218 254 4303 4866 4855 4791 4715 4689 4464 X136 136 Root_Neg_429 429 4.67 449.1092 Eriodictyol-7-O-glucoside Eriodictyol-7-O-glucoside 233.3 17.94615385 [M-H]- 0.2133333 TRUE C21H22O11 Flavonoid-7-O-glycosides RAFHNDRXYHOLSH-UHFFFAOYNA-N OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O MS/MS spectrum is matched but RT is different -1 -1 910.6729 940.9193 666.6667 Mr_0_R19_3_FDDAn 449.10999:5871 450.11334:2667 451.1167:800 64.99856:18 65.00381:20 125.02258:18 126.03073:47 135.04291:173 136.04582:36 150.98309:18 151.00069:448 151.00803:138 152.00114:20 152.01212:50 164.01546:16 242.08995:23 258.04813:18 287.04489:102 287.05713:584 287.11368:22 288.05646:108 288.23624:16 289.05768:38 297.10141:16 448.10257:16 449.08417:75 149 62 79 879 906 869 102 190 160 922 1043 1014 148 73 120 390 465 296 441 391 395 118 140 172 1297 1132 1202 168 235 148 2922 2609 2547 112 175 140 410 447 493 205 169 200 316 547 377 33 29 50 1914 1794 1793 74 57 46 613 630 788 6738 6999 5871 191 198 241 1400 1280 1090 391 437 40 55 23 41 13 11 10 X137 137 Root_Neg_433 433 9.96 452.2773 Query-1224_ZM_Seed_Neg-139 LysoPE 16:0 3.942375887 1.830041152 [M-H]- 1 TRUE C21H44NO7P LysoPE YVYMBNSKXOXSKW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC -1 -1 800.1666 659.5468 333.3333 Cvi_0_R01_1_FDDAn 452.27863:2115 453.28198:496 454.28534:133 161.02768:22 196.03125:33 255.23137:203 255.24681:20 370.22253:16 452.26443:62 452.27808:132 3262 3008 2968 2115 2458 2057 2074 1752 1904 2096 1995 1893 3143 3058 3190 1252 1428 1221 2455 2388 2111 1743 1695 1820 1714 1712 1648 2283 2332 2301 4056 3981 4447 3399 3343 3532 2986 2822 2726 3142 3300 3255 1922 1773 1795 2221 2295 2513 2775 2760 2629 2668 2407 2430 2395 2358 2085 1290 1230 1176 2995 2752 2808 1350 1127 1341 3003 3087 33 59 23 65 75 128 79 X138 138 Root_Neg_443 443 4.84 462.0925 Query-1262_AT_Root_Neg-533 7-methylthioheptyl glucosinolate 17.06664265 3.272645637 [M-H]- 1 TRUE C15H29NO9S3 Glucosinolates SJHVRBSHKTUXLG-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCCCCCSC)SC1OC(CO)C(O)C(O)C1(O) -1 -1 874.1475 875.6483 1000 Bur_0_R02_3_FDDAn 462.09329:99098 463.09664:27985 464.1:24213 63.96124:30 71.01554:24 74.99115:292 76.98683:45 79.95609:65 80.95294:23 89.02336:20 95.95166:781 96.95993:2352 98.95615:85 98.96276:66 100.10232:18 100.95603:19 101.02599:24 102.02628:25 119.03342:77 127.9295:21 138.96658:93 145.05182:67 152.995:22 153.03052:24 167.03844:28 179.05728:19 195.02458:43 195.03041:96 195.04041:68 197.03191:39 199.00957:17 205.0723:47 206.70222:32 215.10889:20 220.08086:197 220.09532:57 220.74219:16 222.08536:18 241.00281:18 241.01453:22 241.90616:24 245.71683:20 259.01129:268 259.03003:21 261.98544:16 264.91785:16 269.0307:55 269.04861:23 269.51038:29 274.98926:69 275.9762:17 300.06277:26 326.27267:18 326.70853:17 345.2392:17 382.13223:44 384.14014:52 384.65302:22 456.86798:16 459.19693:18 462.03455:18 462.05341:17 462.09293:10411 66963 55823 55200 52002 62175 49703 95213 95559 99098 61861 67415 69462 58293 67580 62251 26289 24498 24936 24613 23707 25127 60849 65599 68574 36088 34317 36410 28848 34484 29529 47059 42175 44373 27928 30121 27048 131521 133661 142131 29709 28511 29476 63094 63104 65044 83572 98936 91214 14985 15740 14052 48459 47693 47765 26657 29478 28951 16348 14607 14347 26939 23925 21647 11290 12416 13037 8327 9851 463 1017 1096 1010 484 483 518 X139 139 Root_Neg_444 444 4.14 463.0866 Query-1264_GU_LeafStem_Neg-1471 Quercetin-3-O-glucoside 69.12765957 9.786144578 [M-H]- 0.09333333 TRUE C21H20O12 Flavonol O-glycosides-Flavonol+4O OVSQVDMCBVZWGM-UHFFFAOYNA-N O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C(O)=C4 -1 -1 764.0576 883.6656 538.4615 Got_7_R16_3_FDDAn 463.08615:1620 464.0895:466 465.09286:155 85.02693:19 152.99646:23 178.99577:53 179.05461:116 183.04031:25 226.05774:19 242.024:23 271.0141:23 272.02969:20 299.01767:20 300.03217:116 301.02753:140 463.08102:176 116 111 107 754 787 651 334 428 426 405 542 524 235 314 246 439 427 438 253 277 307 116 66 122 611 607 699 328 247 176 330 410 371 144 85 129 61 102 61 349 213 204 290 333 332 48 46 61 1459 1593 1620 189 240 262 510 677 418 852 888 1062 256 242 234 408 493 435 634 518 1692 4699 4746 4549 3902 3848 3495 X140 140 Root_Neg_445 445 4.22 463.1451 Query-1273_AT_Root_Neg-543 C18H26O11 18.69852217 1.982002994 [M-H]- 1 TRUE C19H28O13 NA NA NA -1 -1 675.1243 906.5234 833.3333 Bla_1_R14_2_FDDAn 463.14606:25481 464.14941:11920 465.15277:2541 59.00951:25 89.02126:108 89.02645:75 101.02293:127 113.01989:49 119.03378:89 120.04155:44 131.03204:40 133.66399:16 135.05473:23 138.03111:18 143.03903:69 149.05211:20 153.05077:60 153.05807:93 161.04298:113 163.0457:20 179.05672:966 179.10558:22 180.05595:18 181.06224:23 192.80058:18 195.03479:30 203.06252:59 225.05896:138 237.16805:17 281.07062:34 463.1347:254 28727 27351 27853 27773 31678 28752 19808 23127 21755 24518 24967 24740 21923 21533 21208 27271 28006 31563 55766 55417 55348 36139 34854 36033 38974 40433 39110 35768 35317 35961 44337 44713 46246 23737 27979 23909 55256 56937 54480 34431 39540 44833 26528 25481 25055 33908 35690 31994 10860 13299 13927 12154 10463 11386 28262 22423 25478 3044 3302 3227 23004 23846 23268 25973 29776 27744 35645 37571 5598 34082 29998 29392 35146 37225 31015 X141 141 Root_Neg_458 458 4.14 469.0801 Query-1290_AT_Root_Neg-561 (2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid 7404 10.44287729 [M-H]- 0.44 TRUE C20H22O11S Lignols DYRUQHNXUJVUOG-UHFFFAOYNA-N O=C(O)C=CC=2C=CC(OC(CO)C(OS(=O)(=O)O)C1=CC=C(O)C(OC)=C1)=C(OC)C=2 MS/MS spectrum is matched but RT is different -1 -1 782.7502 876.4556 562.5 RRS_7_R09_1_FDDAn 469.07944:6982 470.08279:3516 471.08615:1603 123.04191:43 134.04091:83 135.05008:16 149.02965:29 149.05119:28 149.05956:95 150.03641:34 150.06161:16 151.03377:104 151.04445:36 163.07446:23 165.05167:133 165.05891:162 166.0538:16 178.02374:65 178.03036:46 179.02567:17 181.0381:28 181.04764:34 182.05524:18 193.04675:421 194.04807:18 194.05946:21 195.05185:34 195.06566:172 207.06442:29 231.83238:16 245.0101:88 245.01839:81 267.06454:31 282.0824:23 341.09793:67 341.11554:74 342.10001:39 351.17624:36 382.18335:17 389.12149:254 389.16776:31 390.1268:32 391.12564:22 469.0766:985 471 217 405 0 5 1 5 5 18 3306 2760 2940 1940 1785 1623 5245 4733 5276 18 21 26 3243 3151 3493 937 915 962 6982 6390 7404 2004 1998 2315 203 120 171 69 85 74 102 8 85 2404 3130 2301 5426 5029 5334 334 254 246 399 480 466 1712 1985 1643 593 750 709 82 57 34 1392 1108 1617 4225 3821 12327 87516 89713 80253 44418 43684 43430 X142 142 Root_Neg_459 459 3.8 469.0804 Query-1290_AT_Root_Neg-561 (2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid 1314.222222 12.50317125 [M-H]- 0.4666667 TRUE C20H22O11S Lignols DYRUQHNXUJVUOG-UHFFFAOYNA-N O=C(O)C=CC=2C=CC(OC(CO)C(OS(=O)(=O)O)C1=CC=C(O)C(OC)=C1)=C(OC)C=2 -1 -1 839.0939 878.134 531.25 Fei_0_R05_2_FDDAn 469.07904:11722 470.08239:4567 471.08575:1696 79.95512:88 80.96682:24 96.95728:19 121.02755:17 134.03433:69 134.04704:50 149.02512:25 149.05873:106 150.0238:59 150.03127:85 150.03839:43 163.03358:18 164.04341:40 164.05069:17 165.04892:131 165.05797:204 178.02274:42 178.03021:20 179.03593:32 179.37949:21 180.03824:100 193.04253:143 193.05176:163 193.0621:36 194.05095:31 194.09167:27 195.06728:52 196.065:43 202.99571:40 203.0031:33 208.03441:35 223.05545:80 223.06781:51 235.06992:18 238.06001:30 239.06686:17 240.08179:28 245.0043:92 245.01439:83 246.02071:16 247.00812:39 250.054:22 259.02573:20 265.08191:21 275.02347:38 275.03674:20 276.02451:20 283.18042:27 341.10373:122 342.10272:52 389.10535:26 462.40515:36 469.07837:1714 305 181 195 22 8 28 25 18 14 7090 7222 6913 1616 1668 1831 10840 11722 10616 25 36 55 4517 4262 4634 609 836 596 8768 7364 7952 3366 3816 3538 203 303 234 104 132 189 165 217 224 2577 2616 2418 11212 11327 11828 143 357 282 499 368 356 4892 5360 4741 1076 816 957 71 62 58 3246 3843 3648 3441 2970 2660 3149 3370 3921 7826 7234 8131 X14 14 Root_Neg_47 47 2.2 137.0233 Query-73_MT_Flower_Neg-63 NA 9.728323699 2.485967504 [M-H]- 0.1866667 TRUE C7H6O3 NA NA NA -1 -1 937.9798 869.6818 666.6667 Col_0_R00_3_FDDAn 137.02325:1488 138.0266:200 139.02996:0 93.03215:17 137.02039:33 1510 1391 1488 1683 1630 1426 585 523 698 386 467 469 1405 1634 1209 557 593 507 680 645 501 426 486 401 847 767 677 261 334 269 823 854 883 884 917 722 776 720 638 756 723 772 172 225 220 611 612 697 604 551 538 636 657 525 1014 1007 904 355 451 311 557 513 506 542 567 593 1137 1111 1448 1065 1214 1199 2214 2036 1998 X143 143 Root_Neg_471 471 5.47 476.1085 Query-1314_AT_Root_Neg-571 8-methylthiooctyl glucosinolate 5.000897229 1.420752182 [M-H]- 1 TRUE C16H31NO9S3 Glucosinolates CWOJBEDMJKZKAB-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCCCCCCSC)SC1OC(CO)C(O)C(O)C1(O) -1 -1 936.9294 933.404 1000 Mib_22_R03_3_FDDAn 476.108:283626 477.11135:94602 478.11471:79180 55.01989:19 58.00614:25 64.17117:20 64.96824:18 71.01324:41 73.62127:16 74.99095:1217 75.96507:20 79.95498:241 79.96262:61 80.96618:101 81.94971:31 82.44851:21 82.95932:32 83.00974:43 85.02919:159 86.0331:21 87.00343:20 88.24473:27 89.02085:20 89.02548:46 94.63174:17 95.28647:25 95.30444:16 95.95157:2200 96.8947:16 96.93295:24 96.95957:8901 97.73726:17 97.94394:38 97.95162:190 97.96346:18 98.06208:18 98.08388:16 98.95572:514 98.97042:32 99.07848:17 100.27209:18 101.01962:45 101.02699:40 101.99486:24 102.02271:25 105.96027:38 111.93002:31 113.02587:44 117.01869:34 119.03415:166 119.73087:20 120.03561:20 127.03506:34 127.92138:130 128.92216:16 129.91997:31 130.92993:16 138.96495:41 140.96416:24 140.97673:26 145.04814:114 147.04994:16 149.0489:30 150.96545:20 154.95157:30 161.04718:27 163.0511:24 163.05945:24 165.00703:20 168.97401:47 168.98349:25 172.08437:41 178.04808:20 184.47337:23 186.57832:20 193.99359:16 195.0242:122 195.03593:138 196.07918:17 197.02492:20 198.99211:39 199.98788:19 210.99213:19 219.09613:17 221.07426:17 227.02141:62 231.45102:16 231.54462:16 234.09901:574 234.38644:17 235.09845:50 235.13301:20 236.08672:28 236.10265:18 237.10547:28 240.29703:17 241.01253:32 242.01483:16 242.2675:63 244.83038:17 248.64673:35 253.05504:17 255.99374:18 259.00967:657 260.01678:16 267.93396:19 274.98373:196 274.99466:210 275.00906:50 276.98801:19 278.63403:22 280.06659:20 282.05331:16 283.04749:190 283.97577:21 285.03674:54 285.04782:38 288.72134:19 290.99121:53 298.08563:17 300.07941:23 303.5593:18 310.6749:20 311.22769:25 324.67157:47 353.20474:20 377.18872:30 396.15021:43 396.16595:18 397.15506:18 403.81549:45 404.11737:25 405.00876:27 429.14453:16 444.07895:25 445.10492:23 467.83902:22 467.85352:32 469.67444:17 470.17841:24 472.16336:16 474.51196:19 475.04309:17 475.91406:17 476.01703:29 476.10788:34974 315381 283880 281625 434028 420701 416533 325055 310042 329969 293238 322429 283626 375232 352648 329386 196596 210987 205387 287189 302722 296418 396760 338650 389468 396777 402585 399792 322742 293617 317769 276225 267029 272958 353788 335291 352925 393204 386241 378192 322020 330934 358799 271041 285868 263854 426591 438066 451471 252026 253085 257609 289527 272727 273336 349103 346519 339729 201092 196402 192353 222695 232199 222361 199409 172430 179584 93712 92412 585 990 950 1272 2440 2671 2770 X144 144 Root_Neg_473 473 9.23 476.2775 Query-1317_GG_Root_Neg-1013 LysoPE 18:2 4.810583581 1.768867067 [M-H]- 0.9866667 TRUE C23H44NO7P LysoPE DBHKHNGBVGWQJE-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC -1 -1 757.0475 786.2155 1000 RRS_10_R13_3_FDDAn 476.27747:6123 477.28082:1887 478.28418:354 78.95735:20 140.01657:20 196.02756:21 207.93852:16 214.0455:20 272.42252:19 279.23309:695 280.23251:73 280.24127:84 281.24792:33 476.27615:398 6075 6155 6059 7027 6638 6529 3688 4178 3899 4323 4362 4243 5885 5709 5781 3346 3473 3653 3802 3521 4196 3331 3438 3078 4304 3909 4613 5722 5955 5815 8811 8444 9727 5618 5848 5551 6179 5657 5960 6124 6397 6123 2822 2371 2462 5456 5499 5359 7164 7031 6822 4986 4424 4627 5710 5446 5096 2630 2515 2872 5331 5480 5206 2060 2021 2054 9178 9130 1302 2341 2537 2196 1109 1277 1094 X145 145 Root_Neg_474 474 9.42 476.2777 Query-1316_ZM_Seed_Neg-161 LysoPE 18:2 3.48132606 1.70174359 [M-H]- 1 TRUE C23H44NO7P LysoPE DBHKHNGBVGWQJE-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC -1 -1 911.3928 938.5732 857.1429 Got_7_R16_2_FDDAn 476.27792:6727 477.28127:2305 478.28463:175 140.00874:81 196.02821:37 214.05942:16 279.21768:64 279.23419:714 280.22574:16 280.23697:72 280.24664:46 281.23898:37 415.24493:17 476.26956:276 4932 4835 4886 4948 5263 5166 4309 4555 4712 4383 4723 5450 6082 6399 6518 3218 3268 3404 3992 3983 4077 4003 3709 3560 3458 3583 4030 4591 4737 4512 7236 7133 7932 5039 4662 5206 5537 4911 5507 5357 4951 5678 3721 3368 3345 5119 5634 4673 6611 6727 6517 5012 5094 4814 4353 4692 4875 3576 3446 3870 5250 5375 5450 2652 2382 2485 8296 7871 3484 5955 5675 5671 8234 8343 8078 X146 146 Root_Neg_480 480 3.62 477.0636 Query-1318_AT_Root_Neg-580 4-Methoxyglucobrassicin 3.287843415 1.848447485 [M-H]- 1 TRUE C17H22N2O10S2 Glucosinolates IIAGSABLXRZUSE-UHFFFAOYNA-N O=S(=O)(O)ON=C(CC2=CNC1=CC=CC(OC)=C12)SC3OC(CO)C(O)C(O)C3(O) -1 -1 862.7236 866.5748 928.5714 Br_0_R15_2_FDDAn 477.06302:76398 478.06637:25801 479.06973:16066 55.10966:18 71.01068:17 74.99048:302 76.92696:27 76.98753:77 79.95085:16 79.95936:35 80.96515:17 85.03434:49 86.03123:32 89.02444:17 90.9912:37 95.95004:1584 96.03183:16 96.94309:25 96.9589:3153 97.94331:36 97.95086:39 97.96222:89 98.60601:16 98.9527:115 98.96037:119 98.9652:50 101.01982:24 103.79428:16 107.88854:19 113.0267:25 119.03166:49 119.03939:26 120.0112:47 121.95411:20 122.95103:18 124.74931:29 127.92403:96 128.92978:64 128.93596:63 129.01746:25 129.92168:17 138.97182:68 143.04088:30 145.05194:95 161.05174:17 168.97539:41 185.03583:35 195.03456:155 196.04102:20 199.04663:20 200.2345:20 201.03088:16 201.08029:33 214.22861:16 227.01575:43 235.056:103 235.06584:41 236.01848:16 236.05615:39 236.06882:27 241.01006:17 242.99541:21 248.84486:29 253.49985:16 253.78514:26 255.90935:17 259.00482:53 259.01834:72 259.09097:21 259.11267:34 260.01672:24 263.64114:20 274.77933:25 274.98688:161 276.97678:18 281.02347:25 283.09433:17 290.98627:110 298.59238:19 299.02798:23 299.03949:60 315.0051:16 323.82721:27 331.24622:18 339.06015:33 367.16425:26 468.27448:22 475.78391:16 477.06158:9904 113962 93772 102167 65792 72862 63707 73340 73892 65688 78346 62401 86308 100899 96200 96658 66186 71430 63327 79388 78964 74792 129117 131673 139421 58749 55381 57148 87209 77406 75426 73547 67043 69932 68941 90260 75804 46562 50019 42404 49158 45508 44888 117157 109352 103207 82966 76398 79412 90076 88829 91937 90566 78076 74181 48399 61998 45817 96588 96306 88426 95594 89429 93270 61338 52421 56503 52016 51238 34623 50953 51011 49748 78229 75983 74032 X147 147 Root_Neg_481 481 4.11 477.0641 Query-1319_AT_Root_Neg-581 Neoglucobrassicin 2.393056429 1.45861177 [M-H]- 1 TRUE C17H22N2O10S2 Glucosinolates PKKMITFKYRCCOL-UHFFFAOYNA-N O=S(=O)(O)ON=C(CC2=CN(OC)C1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O) -1 -1 965.7125 969.8163 1000 Mib_22_R03_2_FDDAn 477.06433:306631 478.06768:102979 479.07104:61911 57.09822:16 63.96524:24 74.9835:18 74.99136:120 77.03717:33 77.66003:33 79.95843:99 81.03909:19 81.95102:22 81.95618:23 85.02753:46 85.29219:16 86.41563:16 87.98419:17 94.28958:17 95.95135:4913 96.28711:16 96.3838:16 96.9595:21152 96.98486:118 97.00822:16 97.03882:18 97.17368:16 97.38787:16 97.505:19 97.60226:16 97.7298:19 97.77444:20 97.94803:127 97.96031:198 98.062:17 98.88934:16 98.95592:1091 98.99359:43 99.22466:20 100.18499:16 101.02113:19 102.02631:20 111.92194:25 111.93207:18 112.50325:17 112.94051:29 114.02495:29 116.04391:22 120.95681:25 121.95088:18 128.92915:18 128.93974:21 132.99199:32 133.99225:18 135.33385:20 138.03687:23 138.96075:23 138.97025:189 141.03725:86 141.0538:57 142.05052:24 144.0432:72 145.04659:25 148.03542:23 152.94604:21 153.04269:28 154.05316:463 155.05696:177 157.81482:20 158.16516:25 159.01648:23 159.0293:19 159.1265:26 160.02069:64 160.02556:19 161.00905:17 161.05238:21 161.90417:16 164.09569:16 168.94839:67 169.03941:86 170.04268:81 170.05698:64 171.04677:58 171.06303:27 172.00288:17 179.05211:36 180.98155:26 186.02264:36 186.03011:51 187.02637:37 187.03816:27 187.04613:27 187.95708:23 188.0327:32 188.04414:40 193.38443:16 195.02734:35 198.32372:19 198.98491:24 199.56909:17 203.02385:68 204.02972:21 204.04095:42 205.04428:218 207.32016:20 223.99939:86 225.06551:27 226.57146:20 227.00778:26 227.02559:18 228.10262:18 231.35233:16 231.42732:16 232.01463:28 235.05431:131 236.05205:51 239.01289:18 239.17372:20 240.97783:34 241.00433:213 241.99953:20 242.04762:25 242.47156:30 242.87457:24 242.96159:20 242.99449:45 244.74738:28 248.92039:24 249.93283:20 251.00592:20 251.01398:22 251.43163:25 251.68056:18 252.01805:23 253.11923:31 254.97018:43 257.00125:40 258.00525:30 259.01199:583 259.05118:62 260.00797:19 260.02063:36 261.00644:23 269.02634:27 270.63098:17 272.9649:66 272.98135:63 274.98953:150 276.98926:19 282.97757:77 282.98859:52 283.06851:24 283.98621:146 283.99854:282 284.34671:36 284.98294:17 285.00262:198 285.02203:29 285.24191:16 285.99976:23 286.99774:21 289.89325:17 292.98267:20 294.12839:17 294.20502:29 295.04239:21 301.02322:27 304.24606:18 312.9884:35 314.22342:21 315.98019:30 316.33389:17 328.03625:16 338.14523:27 341.00229:17 342.03555:16 361.50378:16 366.04855:18 376.79321:20 383.0473:60 383.06714:51 384.05148:43 386.0737:21 413.04642:20 421.51328:20 429.03592:16 429.04987:27 429.06183:27 431.0285:19 445.05038:23 445.95886:17 446.04492:5528 446.09097:20 446.70312:41 446.83292:16 447.00403:20 447.04791:2749 447.0799:74 448.04425:990 448.06836:214 448.28024:16 448.45822:19 449.03372:192 449.05157:183 449.0715:173 450.04892:47 450.06232:34 454.56479:16 467.42419:25 468.8912:17 470.46683:17 476.35449:17 476.44824:16 477.06296:15151 383675 341339 376466 318654 321031 321171 333424 339467 320139 329252 306631 290998 475830 445152 462972 331884 328917 334008 341858 400322 355896 204881 203583 251320 437137 451874 444531 398980 412525 424814 402581 390974 437595 259902 273008 263383 242466 249860 263081 385716 373624 363152 298848 323268 279714 445280 454869 457587 277247 297051 308898 301019 291028 289734 376410 363941 389148 248944 248601 245212 365537 368612 371241 293470 275924 304152 487188 464433 15883 13849 14351 14558 17861 15468 13394 X148 148 Root_Neg_482 482 4.47 477.1027 isorhamnetin-3-O-glucoside isorhamnetin-3-O-glucoside 63.3313253 3.651615144 [M-H]- 0.7466667 TRUE C22H22O12 Flavonoid-3-O-glycosides CQLRUIIRRZYHHS-UHFFFAOYNA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 -1 -1 913.6182 979.8497 875 Got_7_R16_3_FDDAn 477.10318:9461 478.10653:2944 479.10989:786 107.04706:19 149.0256:23 165.01578:23 179.00153:20 237.93797:20 242.01846:47 243.02968:72 243.03978:80 243.0509:17 257.04071:54 257.0527:17 270.01212:64 271.02328:212 272.03445:42 273.03598:24 273.71936:18 274.04608:26 285.03336:38 285.05417:35 286.05115:71 289.06592:16 299.01587:24 300.03534:35 308.58514:25 314.03641:352 314.04858:297 314.20718:27 315.03845:129 315.05365:23 315.07263:17 316.05078:86 329.06625:16 342.63586:25 358.04999:38 446.04282:52 477.05029:45 477.10059:1739 818 1060 1287 3135 3013 3055 3567 3803 3387 3601 3288 3678 2015 1956 2239 5477 4573 4550 2007 2437 2056 605 649 661 5334 6465 6863 1865 1924 1938 3101 2582 3227 687 629 528 705 678 646 1842 1840 1800 3538 3349 3531 165 271 217 10513 9961 9461 2819 2600 2451 3087 2879 3161 4965 4829 4642 1270 1675 1425 3263 3600 3647 3933 3758 7551 10195 9713 11980 11148 11797 10283 X149 149 Root_Neg_491 491 4.84 478.0869 Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- Glucoibarin; LC-ESI-ITFT; MS2; HCD; CE 55.0 eV; [M-H]- 3.830396476 1.714990138 [M-H]- 0.3466667 TRUE C15H29NO10S3 Alkylglucosinolates LQZALQLZOQQFGM-CMMZSJJMSA-N CS(=O)CCCCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O MS/MS is matched (from public library) -1 -1 851.3051 826.971 500 Ts_1_R07_1_FDDAn 478.09113:1178 479.09448:316 480.09784:250 95.95046:20 96.96035:48 119.03827:28 178.88301:20 414.08359:34 414.09552:26 478.07678:43 478.09091:176 1361 1155 1277 1186 900 1110 1599 1331 1348 1094 1310 1335 1066 1245 1275 928 939 904 769 823 926 1178 1101 1510 1014 692 732 826 945 884 1187 950 1135 879 877 941 1556 1475 1739 785 828 1005 1107 1030 1187 1027 1414 1326 647 667 693 1110 1032 1107 772 785 877 648 650 693 963 813 904 629 554 596 570 453 46054 98856 98381 88479 178797 183310 188245 X150 150 Root_Neg_492 492 2.66 478.0875 Query-1333_AT_LeafStem_Neg-698 Glucoibarin 7.202264685 3.245153061 [M-H]- 1 TRUE C15H29NO10S3 Glucosinolates LQZALQLZOQQFGM-UHFFFAOYNA-N O=S(C)CCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) -1 -1 922.7292 878.3839 600 Bur_0_R02_2_FDDAn 478.08743:39600 479.09078:11971 480.09414:9589 69.03315:21 74.98978:123 79.95553:62 95.95071:404 96.9584:716 97.95425:24 98.95392:64 98.96526:20 101.02386:23 101.7168:16 119.0332:18 152.99242:16 168.94986:25 172.08215:27 173.08313:24 188.07158:26 192.03497:17 218.04007:24 218.05594:21 220.06371:65 221.03366:48 222.06139:24 233.01357:23 252.02524:37 252.04514:47 259.0195:17 260.01318:63 275.00085:63 282.03925:20 290.96918:18 335.11514:18 361.26514:17 387.6767:22 398.13071:35 414.07776:228 414.09073:539 414.25906:16 415.09073:101 415.10287:79 416.08749:17 416.10016:20 446.08066:24 463.04413:16 463.09714:16 464.0585:17 477.14847:26 478.08679:3591 20872 20239 20309 49082 48981 48776 39338 39600 40635 46867 43055 41879 18558 17140 17760 13970 13865 13582 7064 7606 8554 15680 15223 15018 13653 13821 13970 15951 16562 15915 13332 14505 13422 7794 8298 8223 43354 47154 41696 13952 12328 11848 50884 48247 50564 43098 38910 40758 12212 11872 11457 13955 13710 13717 13999 13809 13081 26534 26207 26913 15068 14426 16292 8672 9235 8714 8451 8743 90277 436018 424328 417000 394410 398831 390246 X151 151 Root_Neg_494 494 10.17 478.2929 Query-1334_ZM_Seed_Neg-167 LysoPE 18:1 6.641943734 2.853846154 [M-H]- 0.3466667 TRUE C23H46NO7P LysoPE PYVRVRFVLRNJLY-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC -1 -1 883.7369 848.6072 666.6667 Got_7_R16_3_FDDAn 478.29257:2473 479.29592:661 480.29928:113 152.98947:36 196.04062:58 241.21535:26 281.24692:237 281.26419:20 282.24036:25 282.24902:17 315.19827:20 478.2908:99 1079 895 931 652 535 629 390 438 450 1344 1410 1439 707 578 544 647 540 717 788 813 711 655 745 795 761 735 835 1323 1406 1359 1258 1265 1294 1192 1248 1143 1018 1123 1101 546 793 760 848 718 731 1299 1392 1414 2219 2597 2473 1022 902 813 651 910 631 1151 1530 1440 798 904 938 730 863 722 1018 945 109 491 495 363 664 780 578 X152 152 Root_Neg_495 495 10 478.2943 Query-1334_ZM_Seed_Neg-167 LysoPE 18:1 13.72413793 3.514348786 [M-H]- 0.08 TRUE C23H46NO7P LysoPE PYVRVRFVLRNJLY-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC MS/MS spectrum is matched but RT is different -1 -1 893.7314 843.6804 500 Got_7_R16_2_FDDAn 478.29797:1429 479.30132:441 480.30468:604 255.23112:77 256.22949:27 256.24014:20 281.24097:222 478.28922:63 440 475 491 432 341 408 169 115 160 750 774 884 325 267 311 325 296 334 531 452 505 405 433 465 427 415 386 1116 1024 1010 620 492 739 439 549 453 557 603 525 233 239 248 533 441 427 805 732 794 1592 1429 1305 388 434 441 314 291 364 930 876 963 369 491 438 397 395 503 629 653 883 2093 1936 1935 963 850 862 X153 153 Root_Neg_505 505 10 480.3086 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine 7.659574468 2.16 [M-H]- 0.04 TRUE C23H48NO7P 1-acyl-sn-glycero-3-phosphoethanolamines BBYWOYAFBUOUFP-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN -1 -1 664.6558 871.2197 666.6667 Est_1_R10_3_FDDAn 480.30811:1080 481.31146:451 482.31482:122 255.2347:49 281.23779:31 283.25299:16 479.05627:19 480.30164:189 893 817 914 329 485 406 270 332 183 298 381 426 662 687 737 272 266 271 404 429 373 439 260 347 335 498 405 631 591 608 1000 1048 1080 851 635 757 869 886 986 670 576 607 233 227 230 607 490 604 615 507 595 466 500 462 451 347 468 190 261 320 733 457 646 216 182 140 1056 965 796 1393 1389 1347 3591 3352 3560 X155 155 Root_Neg_525 525 5.48 492.1031 Query-1371_AT_Root_Neg-643 Glucohirsutin 1.63231383 1.181424447 [M-H]- 0.96 TRUE C16H31NO10S3 Glucosinolates GPMDJOOLATZDQL-UHFFFAOYNA-N O=S(C)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) MS/MS spectrum is matched but RT is different -1 -1 945.4131 877.9844 411.7647 Cvi_0_R01_3_FDDAn 492.10214:2041 493.10549:295 494.10885:296 96.95797:53 195.02863:25 234.0843:20 235.04164:33 428.10815:27 429.09259:33 492.10168:239 2249 2003 1988 2119 1942 2041 2405 2078 2298 2155 2191 2115 2247 1734 1919 2045 2029 1862 2303 2193 2060 2053 1989 2256 2245 2305 1795 2049 2455 2190 2354 1803 1835 1995 2370 2242 2185 2406 1914 2043 2385 2410 2107 2070 2086 2226 2109 2295 2055 2217 2380 2283 2437 2111 1787 1629 1989 2321 2244 2017 1788 1800 1854 2161 1971 2002 1503 1560 5163 6772 7126 8034 5213 5022 5412 X157 157 Root_Neg_527 527 3.11 492.1033 Query-1371_AT_Root_Neg-643 Glucohirsutin 4.061199432 1.929763894 [M-H]- 1 TRUE C16H31NO10S3 Glucosinolates GPMDJOOLATZDQL-UHFFFAOYNA-N O=S(C)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) -1 -1 994.5989 993.9905 1000 Ler_R11_3_FDDAn 492.10339:154178 493.10674:50857 494.1101:41432 64.96938:18 70.83861:18 71.01135:63 73.79398:16 74.98974:529 75.67583:18 75.99583:23 76.71154:16 79.95422:234 79.95842:189 79.96399:32 80.9523:20 80.9633:33 85.02605:21 85.03308:23 88.55614:18 89.02092:17 89.02538:20 95.952:2066 96.95905:4299 96.97018:167 96.98592:17 97.03181:23 97.94592:157 97.95671:68 97.96268:38 98.3361:16 98.95375:205 100.95941:17 101.02161:18 103.80782:25 114.11897:26 119.0336:93 119.97329:22 122.03273:26 127.91946:31 127.92551:44 128.93127:41 130.42001:16 130.92805:19 132.04219:18 132.59993:21 135.96996:33 138.96552:18 138.97281:88 139.97581:21 145.04291:24 145.05264:72 154.69365:31 168.95308:37 168.97768:20 169.08173:16 171.08385:33 178.01559:17 185.6915:16 186.09158:90 186.0974:42 187.09546:25 195.02737:258 195.04187:55 195.16896:20 198.99315:21 199.80904:19 204.71745:16 205.04921:20 205.63014:17 206.05141:62 206.06184:57 210.1526:21 212.42075:16 218.07918:21 225.22711:20 227.01347:23 232.06857:23 233.05638:32 233.07512:49 234.07912:1766 235.04132:37 235.05254:59 235.07773:202 235.08907:185 236.05215:20 236.07437:16 236.08394:35 236.86168:16 237.0424:18 240.32962:16 240.99751:64 248.90855:16 250.06378:24 250.08446:77 250.09921:39 255.53058:54 257.19724:23 258.97852:17 259.01086:401 259.04581:26 260.02008:24 261.02042:18 264.09299:21 266.05463:120 266.07074:21 266.31479:19 270.5733:16 274.98666:204 276.9859:24 276.99609:17 282.04285:49 282.44678:16 290.979:80 290.99265:16 292.43567:32 297.07571:33 297.39023:21 299.03549:60 300.04721:24 301.03268:38 311.29935:29 320.74634:16 337.8504:34 366.84729:44 367.52209:22 372.03732:18 376.53207:26 378.87225:18 386.04553:69 386.06256:58 390.56604:17 392.97449:16 393.46762:26 412.12033:21 414.09341:17 428.10547:4347 429.10526:944 429.15054:23 430.08218:50 430.10049:370 430.11472:351 431.08691:55 431.1073:111 431.63629:16 432.04526:31 432.09909:46 443.87143:17 448.08026:34 460.0835:17 470.10675:17 477.07007:258 477.09793:207 477.46353:19 478.08557:16 479.0748:37 480.10324:36 488.48578:60 491.98865:25 492.10333:20620 96514 83064 85229 309778 301653 317533 144905 147314 146479 194422 176449 206068 95561 95233 94203 156283 165646 164518 130536 124316 129056 132098 132964 133398 210344 212977 205083 153291 164796 182156 148134 147399 145030 117143 136698 154178 279229 279526 269942 160326 162532 183341 219178 241208 217562 205422 201357 185829 187795 182214 174999 104420 102257 106158 192198 198031 187061 227581 272246 243475 192089 182784 179138 86829 89310 78186 121029 105541 1235 596 513 586 341 284 220 X158 158 Root_Neg_528 528 4.79 492.1033 Query-1371_AT_Root_Neg-643 Glucohirsutin 6.338014042 2.007306226 [M-H]- 0.36 TRUE C16H31NO10S3 Glucosinolates GPMDJOOLATZDQL-UHFFFAOYNA-N O=S(C)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O) MS/MS spectrum is matched but RT is different -1 -1 928.1884 881.2546 294.1176 Ty_0_R24_2_FDDAn 492.10257:3694 493.10592:994 494.10928:623 78.9577:21 95.95774:16 96.9579:32 96.96288:42 160.01747:16 234.06773:22 250.08144:37 250.09615:27 428.07742:23 428.09863:23 428.11566:22 492.10239:407 2805 2927 2906 4401 3770 4082 4135 3824 3608 2728 2387 2542 3466 3612 3583 2478 2912 3050 2371 2300 2251 4008 3797 4029 4551 4442 4232 3676 3451 3572 2826 2820 2787 3707 3255 2312 3810 3539 3837 3125 3148 3198 3785 3124 2820 6063 6319 5423 2191 2040 2054 2590 2691 2826 4360 3880 4280 1466 1408 1563 2455 2564 2427 2048 2059 1705 1172 996 2209 1979 1924 1726 2808 2935 2517 X19 19 Root_Neg_55 55 2.38 141.0186 "trans,trans-Muconic acid" "trans,trans-Muconic acid" 3.826599327 2.1342723 [M-H]- 1 TRUE C6H6O4 Medium-chain fatty acids TXXHDPDFNKHHGW-ZPUQHVIOSA-N OC(=O)\C=C\C=C\C(O)=O MS/MS is matched (from public library) -1 -1 879.848 855.149 666.6667 Tsu_0_R08_2_FDDAn 141.01852:1939 142.02187:258 143.02523:103 97.02808:118 141.01405:35 1718 1537 1492 1753 2032 1843 2649 2615 2756 3585 3895 3610 2031 2130 2336 2263 2341 2076 2035 2129 2138 3026 3011 2929 1726 1939 1804 2463 2382 2322 1700 1702 1772 1306 1203 1210 1257 1303 1187 2826 2798 2882 3949 4020 3930 1487 1411 1679 1641 1809 1869 4082 3955 4339 2295 2181 2051 3411 3623 3772 2840 2531 2511 4546 4245 4186 1294 1249 2664 2611 2628 2629 2764 3248 2980 X161 161 Root_Neg_563 563 3.39 508.0979 Query-1415_AT_Root_Neg-702 8-(Methylsulfonyl)octyl glucosinolate 8.585507246 2.724931003 [M-H]- 0.6 TRUE C16H31NO11S3 Glucosinolates OZKVQSNRAFPWMK-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCCCCCCS(=O)(=O)C)SC1OC(CO)C(O)C(O)C1(O) -1 -1 800.526 902.4518 500 Br_0_R15_3_FDDAn 508.09863:1561 509.10198:456 510.10534:413 96.96008:26 138.97035:22 252.0873:17 345.98575:29 403.09723:23 508.07217:34 508.0983:311 542 579 633 2588 2962 2850 1509 1584 1740 1372 1340 1394 660 799 844 1266 1601 1161 764 629 706 882 904 776 1523 1025 953 1072 1000 1228 1175 1098 894 1489 1042 1228 1746 1919 2052 788 815 1066 1190 1164 1086 1576 1469 1561 903 884 1030 764 924 976 1625 1536 1661 1293 1799 1412 1087 1074 1092 435 344 695 538 720 12676 9490 7981 8924 6211 6578 7148 X162 162 Root_Neg_564 564 2.89 508.0982 Query-1415_AT_Root_Neg-702 8-(Methylsulfonyl)octyl glucosinolate 66.10569106 4.16974359 [M-H]- 0.68 TRUE C16H31NO11S3 Glucosinolates OZKVQSNRAFPWMK-UHFFFAOYNA-N O=S(=O)(O)ON=C(CCCCCCCCS(=O)(=O)C)SC1OC(CO)C(O)C(O)C1(O) MS/MS spectrum is matched but RT is different -1 -1 747.3309 863.482 500 Br_0_R15_1_FDDAn 508.09775:2746 509.1011:847 510.10446:619 95.95069:44 96.95819:88 120.00841:21 138.96077:20 197.02531:30 250.94901:16 268.08627:23 282.04733:16 444.11072:19 507.08875:20 508.09689:236 1924 2381 2325 1883 1789 1950 1802 2047 2065 559 501 469 916 932 634 535 596 605 1974 1978 2104 153 193 122 3946 2973 3619 693 734 697 2626 2750 2782 4368 3934 4281 2614 2695 2574 3894 2728 2774 252 379 324 2746 2570 2452 1031 1315 1816 504 546 627 2434 2437 2201 2080 1646 1649 1162 1584 1191 671 734 751 2240 1857 621 638 587 506 844 823 877 X163 163 Root_Neg_567 567 9.53 513.3067 Query-1430_AT_LeafStem_Neg-780 MGMG 18:3 2.606160616 1.429692215 [M-H]- 0.9866667 TRUE C27H46O9 MGMG HUSISCNTLUEZCN-UHFFFAOYNA-N O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC -1 -1 897.6554 836.6488 500 Mib_22_R03_2_FDDAn 513.30511:2369 514.30846:843 515.31182:122 101.0201:30 113.02425:29 253.0862:18 254.09561:21 277.21085:107 277.22021:293 278.2114:20 278.228:24 513.29968:73 1190 1213 908 1966 2010 2012 1814 1583 1661 2094 2369 2028 1061 1913 1767 1643 1582 1500 2163 1879 2282 1392 1271 1486 1929 1718 1594 1665 1795 1613 1448 1400 1563 1728 1787 1672 1158 1173 1160 1662 1764 2140 1605 1479 1354 1359 1359 1411 1966 2005 1722 1986 2058 2228 1674 1630 1699 1589 1344 1421 2052 1656 2021 1903 1525 1696 1657 1974 864 637 702 478 1424 1581 1414 X164 164 Root_Neg_568 568 3.73 514.1645 Query-1431_AT_Root_Neg-724 C25H29N3O7S 279.7391304 2.241031 [M-H]- 0.88 TRUE C26H29NO10 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 899.542 735.7623 500 Ty_0_R24_1_FDDAn 514.16461:4691 515.16796:2563 516.17132:983 133.02686:32 247.10791:30 320.12924:17 343.25146:22 391.20844:22 434.20819:738 435.20648:161 436.19293:41 436.23886:52 514.1557:352 1388 1539 1354 61 22 71 3068 3004 2963 1534 1643 1512 1781 1849 1995 5649 5565 5707 5976 6192 6434 2733 2624 2758 3457 3392 3687 2871 2866 2853 2202 2242 2113 129 179 141 2227 2223 2324 1584 1395 1650 4152 4082 4006 3489 3839 3604 3979 4404 4156 3590 3691 3645 1853 1354 1126 172 182 228 2802 2734 2900 3337 3319 3142 5572 5863 689 474 487 519 236 390 330 X165 165 Root_Neg_569 569 3.35 514.1646 Query-1431_AT_Root_Neg-724 C25H29N3O7S 7298 3.896422851 [M-H]- 0.7866667 TRUE C26H29NO10 NA NA NA -1 -1 891.1544 730.7059 500 Fei_0_R05_3_FDDAn 514.16241:2538 515.16576:2068 516.16912:573 109.03216:21 136.0378:17 203.05313:18 278.08963:18 363.20822:25 392.18396:19 434.18704:69 434.20706:490 434.21924:226 435.18506:36 435.21893:109 436.23694:20 514.15234:215 297 399 459 6 5 10 1741 1714 1755 950 796 881 2123 2066 1756 2348 2337 2538 7298 6108 6918 1936 1739 1990 1198 1442 1593 2149 2423 2384 3148 3352 3449 6 15 0 1987 1806 1816 2158 2136 1873 2176 2309 2045 3127 2887 2944 1885 1981 2145 1089 1100 825 1299 1319 1291 45 30 36 1191 1509 1350 2075 2087 1820 2220 1841 2565 218 229 259 1231 1420 1319 X20 20 Root_Neg_57 57 1.87 142.0503 Query-80_MT_Flower_Neg-71 C6H9NO3 2.362622036 1.652682927 [M-H]- 0.48 TRUE C6H9NO3 NA NA NA -1 -1 937.7798 766.1023 500 Kas_2_R17_1_FDDAn 142.05029:1213 143.05364:79 144.057:43 100.0397:101 142.04129:16 896 879 997 1251 1131 1258 1045 1132 994 980 892 881 1580 1694 1402 944 843 977 1086 1102 1065 1024 897 975 1025 1057 1150 1105 1190 1160 955 859 1029 1022 1090 1006 817 716 822 1014 1060 938 1090 1093 1222 962 983 975 1100 1156 1111 1213 1206 1326 852 873 842 985 914 1061 1219 1044 1241 1273 1124 1103 983 1202 4706 2370 2391 2163 5199 5369 5864 X21 21 Root_Neg_59 59 4.78 144.0448 4-Hydroxyquinoline 4-Hydroxyquinoline 6.180878553 1.86875 [M-H]- 0.64 TRUE C9H7NO Hydroquinolones PMZDQRJGMBOQBF-UHFFFAOYSA-N O=C1C=CNC2=CC=CC=C12 MS/MS spectrum is matched but RT is different -1 -1 878.6004 878.6003 1000 Pna_17_R20_3_FDDAn 144.04459:1817 145.04794:241 146.0513:0 116.04596:21 144.0442:163 1372 1364 1245 2337 2069 2070 870 790 777 913 778 979 2091 2392 2320 943 724 841 1099 863 839 1007 1010 1246 1679 1765 1851 771 663 776 1802 1824 1871 1078 980 1044 585 386 735 772 913 808 1873 1934 1791 1394 1486 1247 2053 1675 1732 1001 871 1221 1548 1782 1623 1380 1322 1238 1631 1602 1817 1521 1469 1327 1678 1984 5761 1604 1314 1532 3663 3415 3086 X22 22 Root_Neg_60 60 2.17 147.0654 Query-93_GM_LeafStem_Neg-41 C6H12O4 7.659340659 2.667091837 [M-H]- 0.36 TRUE C6H12O4 NA NA NA -1 -1 877.5671 821.4674 750 Bla_1_R14_3_FDDAn 147.06618:1115 148.06953:56 149.07289:16 85.02551:19 85.03126:34 103.03632:22 147.05971:33 147.06586:28 682 1012 760 672 732 763 1043 1065 1100 1008 1186 1549 630 579 589 318 272 293 770 688 706 1164 1203 1104 2091 2059 1984 771 817 831 411 418 361 967 1085 985 1623 1734 1436 558 468 442 1291 1239 1115 428 451 477 784 788 719 373 502 578 1277 1279 1012 456 453 323 408 378 382 1380 1471 1318 968 921 18888 11257 11569 11277 19789 20741 18810 X166 166 Root_Neg_609 609 10 540.3301 Query-1486_ST_LeafStem_Neg-714 LysoPC 16:0 5.978452498 2.05799056 [M-H]- 1 TRUE C26H47N5O7 LysoPC ASWBNKHCZGQVJV-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC -1 -1 867.8914 912.8732 714.2857 Pna_17_R20_1_FDDAn 540.33154:3638 541.33489:1152 542.33825:306 224.06961:20 255.21681:35 255.2298:146 256.23709:47 480.29929:333 481.29593:18 481.31747:22 540.18475:16 540.30756:70 540.32471:70 5030 4684 4840 2732 2726 2453 1852 1429 1820 1701 1533 2163 3858 3920 4168 1559 1599 1654 1964 2193 1975 2104 1950 1986 1907 2389 2066 3134 3175 3227 5189 5849 6104 4123 4008 4389 4911 4917 4944 3762 3522 3550 1612 1640 1549 3197 3029 3289 3070 2732 2767 2731 2435 2285 2966 2384 2646 1554 1020 1248 3638 3749 3586 1211 1166 1226 5373 5244 913 803 875 749 945 868 880 X169 169 Root_Neg_647 647 9.53 559.3117 Query-1532_MT_LeafStem_Neg-745 MGMG 18:3 2.023933403 1.347575058 [M-H]- 1 TRUE C30H44N2O8 MGMG HUSISCNTLUEZCN-UHFFFAOYNA-N O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC -1 -1 893.3203 891.9484 700 Ler_R11_2_FDDAn 559.31219:4404 560.31554:1359 561.3189:363 101.02721:25 253.09496:72 255.22758:21 277.21552:552 278.22235:100 307.30597:20 513.29236:96 513.31531:62 514.29077:21 514.32684:49 515.30774:24 559.29999:143 2882 3276 2927 5337 5687 5835 4359 4504 4206 5542 5348 5420 4357 4330 4619 4055 4133 4156 5687 5615 5338 3783 3879 3392 4621 4250 4180 4588 4602 4253 3976 4079 4480 4061 4404 4389 3194 2968 3231 4979 4658 5349 4157 3880 3923 3541 3092 3414 5080 4921 4772 5602 5276 5634 3975 3908 4252 3872 3504 3436 5511 5268 5052 5342 4457 4958 4688 4974 3500 2390 2252 2310 2166 2633 2878 X170 170 Root_Neg_648 648 9.34 559.3119 Query-1531_GG_Root_Neg-1109 MGMG 18:3 1.984070796 1.359611886 [M-H]- 0.8933333 TRUE C30H44N2O8 MGMG HUSISCNTLUEZCN-UHFFFAOYNA-N O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCC=CCC -1 -1 986.7623 875.2405 833.3333 Ler_R11_1_FDDAn 559.30786:1446 560.31121:571 561.31457:47 253.10425:22 277.21649:177 278.21152:17 278.22314:48 513.29529:16 559.30603:24 1134 1129 1188 2140 2042 2041 1545 1483 1578 1655 1898 1912 1558 2217 1610 1642 1517 1419 1964 1941 1963 1357 1375 1165 1519 1416 1913 2242 2022 2006 1484 1571 1804 1446 1512 1563 1158 1290 1328 2093 2097 2012 1226 1261 1375 1330 1372 1488 1884 2038 2005 1883 1938 1825 1649 1581 2110 1534 1444 1648 2194 2126 2192 1613 1426 1669 1710 1660 359 397 437 374 1743 1602 1671 X171 171 Root_Neg_649 649 10.19 561.3273 Query-1541_ST_LeafStem_Neg-768 MGMG 18:2 2.684587814 1.590233546 [M-H]- 0.28 TRUE C35H46O6 MGMG LBHUIJRTHBBWHP-UHFFFAOYNA-N O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))CCCCCCCC=CCC=CCCCCC -1 -1 878.6368 910.3555 800 Bur_0_R02_1_FDDAn 561.32776:1278 562.33111:530 563.33447:50 279.22968:84 279.24139:70 280.23279:48 496.379:18 515.31714:21 515.33948:21 561.31464:22 726 808 752 1485 942 1203 1278 1238 1101 928 1109 957 1084 903 989 1290 1115 1048 985 918 899 683 557 732 892 953 973 827 956 974 1022 807 1072 615 710 636 752 792 683 775 666 568 1262 1028 1044 848 771 946 899 1009 1125 1119 1045 1050 980 863 842 865 900 968 1498 1408 1196 815 985 1089 974 837 15128 3537 3364 3531 7646 7478 8111 X172 172 Root_Neg_650 650 8.58 562.3143 Query-1543_ZM_Leaf_Neg-687 NA 8.664102564 2.82289056 [M-H]- 0.09333333 TRUE C31H41N5O5 NA NA NA -1 -1 999.108 968.7206 800 Col_0_R00_3_FDDAn 562.31494:1075 563.31829:523 564.32165:177 277.21906:110 278.22318:20 502.28983:76 562.30963:45 1304 1189 1075 1171 1049 1179 806 846 1008 1108 964 1159 918 1042 1197 731 750 719 859 950 793 540 570 481 1209 1044 1373 1575 1202 1386 2948 2991 3379 2218 2570 2392 2918 3087 3156 1484 1429 2120 400 389 447 1458 1417 1487 1373 1308 1259 966 990 1023 1243 990 944 492 456 449 1272 1203 1279 551 487 563 2644 2474 4574 2807 2910 2777 4577 4717 4294 X173 173 Root_Neg_651 651 8.85 562.3146 Query-1545_ST_LeafStem_Neg-770 LysoPC 18:3 5.93153527 2.477469671 [M-H]- 0.6266667 TRUE C31H41N5O5 LysoPC WKQNRCYKYCKESD-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCC=CCC -1 -1 857.7443 956.053 1000 UKNW06_460_R23_1_FDDAn 562.31201:1746 563.31536:642 564.31872:133 168.04272:20 277.21405:75 277.22409:198 278.22226:23 502.27206:45 502.29294:87 502.31622:54 503.29178:46 504.31253:36 562.30603:91 1534 1517 1415 1058 997 806 985 957 1003 1113 1152 1206 1698 1517 1757 780 591 685 1154 963 1054 709 774 725 846 1069 863 1284 1379 1091 2118 2361 2859 2359 2301 2226 2239 2324 2272 1769 1795 1902 625 572 539 1147 1317 1199 1663 1413 1360 938 985 1094 1060 1141 1187 525 481 490 1118 1058 1306 777 555 601 2100 2010 4339 1351 1213 1247 1956 2136 1967 X174 174 Root_Neg_652 652 8.66 562.3147 Query-1545_ST_LeafStem_Neg-770 LysoPC 18:3 8.664102564 2.54826546 [M-H]- 0.4533333 TRUE C31H41N5O5 LysoPC WKQNRCYKYCKESD-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCC=CCC -1 -1 872.5112 957.2947 1000 Ty_0_R24_1_FDDAn 562.31354:1847 563.31689:762 564.32025:251 208.01587:19 277.19687:16 277.2142:223 278.22562:41 325.11484:20 502.2886:54 502.30179:118 503.28275:31 503.30167:16 562.30786:86 1726 1625 1801 1171 1025 1179 877 846 1008 1108 964 1271 1472 1697 1478 731 750 719 859 950 793 540 570 481 1209 1044 1373 1585 1438 1386 2948 2991 3379 2218 2611 2392 2918 3087 3156 2097 2142 2120 403 389 451 1458 1417 1487 1373 1308 1326 989 990 1023 1243 1400 1701 492 456 449 1270 1176 1279 551 506 563 2644 2474 957 1090 1141 1211 1038 1292 1231 X175 175 Root_Neg_654 654 9.46 564.33 Query-1554_LE_Ripe_Neg-788 LysoPC 18:2 5.072680078 2.116707284 [M-H]- 1 TRUE C35H43N5O2 LysoPC SPJFYYJXNPEZDW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC -1 -1 965.7766 966.5795 666.6667 Sha_R04_2_FDDAn 564.3313:5218 565.33465:2011 566.33801:524 94.52663:17 178.88361:16 224.06767:28 266.83603:18 279.23267:653 280.22958:76 280.25208:20 504.30472:444 504.32309:120 505.28964:23 505.31509:165 506.29056:19 507.31927:16 564.30896:37 564.32977:114 4553 4303 4446 3831 3757 3544 2339 2474 2643 2515 2822 2457 5011 5218 5233 2317 2112 2201 2611 2640 2942 2425 2475 2453 2691 2620 3120 3557 3445 3504 7817 7627 7778 4444 4421 4362 5642 5751 6111 3899 3911 3636 1946 1998 2162 4065 3919 4218 4221 4191 4238 3298 3383 3312 4047 3434 3693 2377 2171 2232 4123 4082 4538 1813 1540 1750 7717 7091 4343 3862 3665 3611 1651 1821 1927 X176 176 Root_Neg_655 655 9.27 564.33 Query-1555_ZM_Seed_Neg-225 LysoPC 18:2 6.902190923 2.193732902 [M-H]- 0.9866667 TRUE C35H43N5O2 LysoPC SPJFYYJXNPEZDW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC -1 -1 868.7956 877.5024 857.1429 Est_1_R10_3_FDDAn 564.32959:8821 565.33294:2804 566.3363:849 168.03603:48 188.85753:17 224.0705:34 242.06773:31 279.23294:842 280.23444:129 504.29193:129 504.3114:468 504.3436:19 505.27487:21 505.29977:93 505.32275:62 506.31891:16 564.32953:366 5304 4970 5168 4311 4100 4112 2464 2522 2448 2450 2603 2845 4911 4694 5094 2291 2607 2671 2740 2747 2706 2389 2333 2139 3564 3713 3508 3941 4348 4021 7923 8142 8821 4979 4876 5074 6532 6023 5927 5381 4984 5242 1656 1740 1530 4185 3846 4053 4672 4564 4768 3589 3333 3058 4318 3774 3893 1595 1552 1841 3768 3613 3657 1414 1303 1277 8756 8236 786 312 283 258 334 261 311 X177 177 Root_Neg_662 662 10.04 566.3444 Query-1563_LE_FruitGreen_Neg-570 LysoPC 18:1 7.419243986 2.349292709 [M-H]- 0.3866667 TRUE C34H49NO6 LysoPC YAMUFBLWGFFICM-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC MS/MS spectrum is matched but RT is different -1 -1 805.0242 824.8859 545.4546 Got_7_R16_2_FDDAn 566.34674:2062 567.35009:824 568.35345:176 224.05702:20 242.07991:20 256.23239:34 281.24991:253 282.24799:23 282.25916:42 506.31897:54 506.34915:58 507.3302:31 523.15179:17 566.32733:99 1238 1233 1052 833 801 671 372 328 290 1004 1445 1414 475 346 507 621 728 647 898 880 1006 860 619 822 919 992 961 1809 1656 1400 1826 2028 1967 922 1012 973 1964 2076 2159 488 589 465 637 712 738 1757 1546 1834 1887 2062 1789 764 806 583 678 542 604 1280 1450 1304 691 705 491 684 637 743 1162 1265 1722 1292 1024 1025 989 1015 718 X178 178 Root_Neg_663 663 10.21 566.3456 Query-1563_LE_FruitGreen_Neg-570 LysoPC 18:1 9.76091954 3.214231643 [M-H]- 0.7733333 TRUE C34H49NO6 LysoPC YAMUFBLWGFFICM-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC -1 -1 878.966 859.4692 545.4546 Mr_0_R19_3_FDDAn 566.34668:1646 567.35003:750 568.35339:188 224.07848:26 281.24207:294 281.25992:36 282.25714:83 506.32278:51 506.33975:130 507.31601:22 507.34177:39 508.32455:29 566.34393:82 1356 1612 1667 1138 1124 1180 671 434 610 1837 1825 1690 1050 869 1161 855 958 843 1297 1164 1233 1499 1321 1241 1027 1262 1232 2072 1808 1600 2477 2814 1610 1505 1891 1895 2483 2591 2510 959 1035 880 1356 1058 1207 2177 2284 2232 3912 4246 3629 1316 1362 1360 1041 1179 1007 2519 2113 1646 1211 719 1009 1259 982 1265 2026 2163 1255 1389 1482 1519 1805 1911 1699 X179 179 Root_Neg_673 673 4.03 577.1559 Kaempferol-3-O-rhamnoside-7-O-rhamnoside Kaempferol-3-O-rhamnoside-7-O-rhamnoside 15.69631512 3.029180971 [M-H]- 0.96 TRUE C27H30O14 Flavonoid-7-O-glycosides PUPKKEQDLNREIM-UHFFFAOYNA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O -1 -1 961.4602 984.4042 1000 Ty_0_R24_1_FDDAn 577.15564:12307 578.15899:6322 579.16235:1359 98.02086:36 146.07066:19 151.03384:23 152.00697:22 212.18729:27 220.98036:17 230.06027:34 243.02603:39 255.02066:53 256.02271:45 256.04553:17 258.03662:21 283.02026:446 284.02386:102 285.03671:1017 285.05774:99 286.03171:49 286.05045:37 286.06177:22 286.9866:23 309.04199:17 394.0921:18 430.08499:208 430.10538:146 431.065:20 431.09793:806 432.0733:23 432.09283:73 433.10822:83 434.20529:17 519.53027:29 576.5769:16 577.15155:2042 9297 6646 7896 4203 3999 3235 7110 6106 5483 2789 2768 2886 5960 6068 5250 6696 7126 7032 3327 2818 3242 8255 7794 8193 2040 1891 1826 3900 4002 5030 4337 4601 4396 3963 3952 4078 3567 3958 3956 4167 4014 3968 2068 1764 1871 854 786 855 5267 5588 4709 7218 6945 5471 5793 5702 5930 1217 1385 1176 5123 5474 4993 1837 1770 1963 3168 3067 22305 3811 3597 3858 1146 1214 1026 X180 180 Root_Neg_677 677 4.27 579.1984 Query-1597_ZM_Root_Neg-604 (+)-7-epi-Syringaresinol 4'-glucoside 296.4166667 11.62418301 [M-H]- 0.04 TRUE C28H36O13 Lignols-glycosides WEKCEGQSIIQPAQ-UHFFFAOYNA-N OC=1C(OC)=CC(=CC=1(OC))C2OCC3C(OCC23)C5=CC(OC)=C(OC4OC(CO)C(O)C(O)C4(O))C(OC)=C5 MS/MS spectrum is matched but RT is different -1 -1 707.3397 771.0884 600 Ler_R11_3_FDDAn 579.20898:3557 580.21233:1185 581.21569:363 61.99065:16 161.04463:47 165.05228:31 166.01938:19 173.08714:40 181.03535:18 181.0528:130 181.06018:52 182.05099:18 182.0621:18 288.91208:29 328.97922:19 359.09689:17 371.15973:20 388.10919:69 389.10681:27 402.13486:17 403.15408:23 417.15286:880 418.15005:100 418.17422:109 419.16089:41 420.16046:43 578.1579:20 579.12885:16 579.19769:16 306 308 88 208 124 186 480 376 702 26 69 58 179 352 560 422 550 493 19 11 33 304 511 11 504 491 525 509 358 352 444 486 173 157 138 3557 28 1821 817 110 20 26 1154 1306 1039 30 11 2679 36 20 25 22 132 63 548 747 716 420 19 186 329 202 206 19 247 401 772 683 777 561 471 540 606 666 519 X181 181 Root_Neg_678 678 4.39 579.2079 Query-1597_ZM_Root_Neg-604 (+)-7-epi-Syringaresinol 4'-glucoside 9.38125 2.538331454 [M-H]- 0.84 TRUE C28H36O13 Lignols-glycosides WEKCEGQSIIQPAQ-UHFFFAOYNA-N OC=1C(OC)=CC(=CC=1(OC))C2OCC3C(OCC23)C5=CC(OC)=C(OC4OC(CO)C(O)C(O)C4(O))C(OC)=C5 -1 -1 803.814 778.5175 600 Br_0_R15_3_FDDAn 579.20801:4291 580.21136:2646 581.21472:738 101.02531:17 162.8373:18 166.01285:21 166.02498:56 166.03265:66 181.04492:41 181.05348:156 182.06656:31 205.08846:23 220.07907:34 236.06172:24 237.07211:50 331.10501:22 387.11493:65 388.0961:27 388.12122:17 392.63565:25 402.12262:74 417.13544:112 417.15872:1063 418.14893:100 418.1687:157 419.16327:56 429.80417:17 459.17453:19 578.24652:18 579.1991:78 1275 1082 984 2974 3052 2863 1405 1542 1491 2416 2253 3349 640 490 516 1812 1829 1813 1437 1431 1210 1573 1787 1916 640 716 479 2433 1849 2233 4503 4055 4167 3533 3595 3557 2822 2792 2912 2298 2293 2246 1348 1425 1539 3986 4012 4291 2377 2547 2614 1121 1248 1502 1800 1351 1851 774 1224 1466 2300 2246 2067 1077 1078 852 708 640 867 786 818 1051 124 181 185 X182 182 Root_Neg_683 683 3.37 583.2012 Query-1610_AC_Root_Neg-681 Tanegoside 24.32432432 6.315789474 [M-H]- 0.04 TRUE C26H32N8O6S Lignols WMABCPOXSNGIJO-UHFFFAOYNA-N OC=1C=CC(=CC=1(OC))C4OCC(C(OC2OC(CO)C(O)C(O)C2(O))C3=CC=C(O)C(OC)=C3)C4(CO) -1 -1 741.2191 770.8146 700 Est_1_R10_3_FDDAn 583.20233:1800 584.20568:806 585.20904:217 179.06538:39 179.07927:30 183.03139:20 195.06:39 297.11166:17 312.10825:20 327.11823:82 327.13019:47 328.11554:48 328.1312:39 329.12805:31 345.1525:20 375.13806:172 375.15323:50 376.15482:49 390.12622:32 537.19623:36 542.16296:37 261 208 298 676 672 630 398 463 403 138 100 163 201 205 202 204 223 224 121 212 147 239 288 285 537 338 438 282 310 326 1697 1702 1800 269 383 333 578 703 569 309 265 266 143 104 73 193 223 285 148 160 112 95 121 206 433 452 394 224 154 274 337 360 299 178 142 101 674 736 4767 1115 2000 2397 2749 3615 2773 X183 183 Root_Neg_689 689 3.42 593.1506 Kaempferol-3-O-glucoside-7-O-rhamnoside Kaempferol-3-O-glucoside-7-O-rhamnoside 19.94158879 5.626235992 [M-H]- 0.6266667 TRUE C27H30O15 Flavonoid-7-O-glycosides JYXSWDCPHRTYGU-UHFFFAOYNA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O MS/MS spectrum is matched but RT is different -1 -1 885.6683 857.2489 727.2728 Est_1_R10_1_FDDAn 593.15179:1677 594.15514:1364 595.1585:469 90.51787:17 243.06554:27 269.03897:20 283.026:149 284.02478:19 284.03552:22 285.03619:239 286.04083:17 286.05029:18 431.09546:25 432.10687:16 435.14395:29 446.1134:18 447.0975:90 593.15051:288 4552 5354 5081 1545 1562 1360 3447 3434 3603 1022 800 919 3208 2825 2811 2820 2633 2436 1437 1559 1513 1638 1670 1367 541 673 427 3168 2866 3218 1677 1224 1517 1136 1104 1228 1151 887 1002 2290 2323 2549 1778 1201 1458 593 757 493 2520 2566 2084 4180 4176 4239 3401 3505 3681 1167 1039 1272 744 921 870 887 1127 887 1508 1314 3634 2424 2000 2397 3215 3959 3175 X184 184 Root_Neg_690 690 3.75 593.1508 Kaempferol-3-O-glucoside-7-O-rhamnoside Kaempferol-3-O-glucoside-7-O-rhamnoside 4.023761735 1.576454771 [M-H]- 1 TRUE C27H30O15 Flavonoid-7-O-glycosides JYXSWDCPHRTYGU-UHFFFAOYNA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O -1 -1 996.873 996.5579 1000 Tsu_0_R08_2_FDDAn 593.15076:35194 594.15411:22205 595.15747:5146 151.00311:30 169.07161:16 183.28072:18 187.03175:20 192.03435:20 213.05841:41 217.05367:46 229.05244:39 239.03552:54 239.82242:17 247.17358:16 250.06099:16 255.02011:61 255.03639:177 256.03381:55 256.08295:16 257.052:25 269.0441:18 270.05209:20 278.12619:16 282.24167:21 283.02554:1758 284.03052:414 284.90875:24 285.04037:2534 285.06155:107 286.0434:435 287.04373:103 299.9718:16 301.0361:23 313.14008:25 315.0632:33 327.047:42 329.05429:47 343.09378:20 357.05814:29 385.70041:25 387.02283:44 416.42804:16 417.70374:19 424.7536:27 430.0473:17 430.08386:581 430.09647:803 430.18164:34 431.09656:1348 432.0831:61 432.10092:185 432.12677:52 433.09558:35 433.11105:16 435.10846:21 446.07706:44 447.06836:157 447.09106:1104 447.14139:17 447.2019:22 447.31882:16 448.08514:112 448.09818:274 449.08719:51 456.069:16 463.27557:23 489.31317:24 504.11505:20 546.80322:27 574.96515:30 593.0979:21 593.14978:5718 39907 34549 35877 61796 59962 62147 37960 39952 39143 35493 33645 38930 51115 51546 50730 31989 36143 32555 50911 47927 50556 47556 46665 49227 38548 35194 38988 20302 23441 23919 44389 45555 42270 37174 41574 46232 42722 41755 45552 55638 49282 51816 20501 19243 19713 15921 15556 15444 39164 37372 40722 39422 39181 36150 43986 33353 32583 38011 41794 37367 36035 33999 38905 22923 23155 20947 44415 45014 10244 6934 7010 6829 6987 5829 5209 X185 185 Root_Neg_691 691 4.23 593.1508 Kaempferol-3-O-rutinoside Kaempferol-3-O-rutinoside 149.0851064 7.231166151 [M-H]- 0.7333333 TRUE C27H30O15 Flavonoid-3-O-glycosides RTATXGUCZHCSNG-UHFFFAOYNA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O -1 -1 956.852 962.2555 1000 Lov_5_R18_1_FDDAn 593.15131:21021 594.15466:15788 595.15802:4228 73.60553:19 135.0128:50 151.01079:16 153.01265:18 158.92188:24 161.99471:50 163.00119:49 175.04282:21 179.05426:18 186.05667:22 187.0444:17 208.59491:17 211.03952:22 213.05603:46 224.03882:22 227.0307:211 229.04689:104 233.05531:29 241.0446:29 247.32895:18 250.59949:25 255.02876:210 256.0369:42 256.04453:16 257.0376:32 267.98227:28 270.05594:27 280.1683:18 283.03757:16 283.20645:20 284.03482:1106 285.03937:2275 286.04282:550 286.28925:20 287.05121:49 287.66019:16 288.04218:23 310.54825:30 327.03528:50 327.04861:16 388.13666:22 393.18903:24 457.74469:60 593.15063:5009 7308 7233 7363 1370 1575 1156 2099 2102 2066 2821 2663 2408 288 465 623 882 868 1013 3315 3162 3164 2526 2084 2306 4868 5057 5102 6607 6785 6502 5875 6154 5427 4628 4344 4746 140 238 276 6935 7448 7304 2798 2947 3129 666 479 496 7486 7606 7371 1427 1003 1262 21021 19026 19078 3049 2979 3252 3176 2907 2735 2649 2840 2347 9610 10182 7117 2479 2648 2739 6501 7171 6816 X186 186 Root_Neg_693 693 10.45 593.2735 Query-1644_GU_Root_Neg-1355 C27H46O14 3.884030418 1.870879121 [M-H]- 0.7866667 TRUE C27H46O14 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 960.7271 934.7474 714.2857 Bur_0_R02_1_FDDAn 593.27325:1986 594.2766:770 595.27996:168 96.96853:20 152.99715:41 241.01312:20 277.20923:53 277.23099:18 315.06247:23 593.27179:255 2074 1780 2179 2268 1990 1979 1986 1974 1974 2059 2300 2119 2184 2030 2188 1682 2084 1953 2095 1811 2067 1605 1651 1437 2335 2354 2495 1723 1853 2041 2737 2841 3274 3294 3292 3137 3107 2998 3205 3431 3331 3184 1051 1108 1305 1815 2004 1909 2586 2629 2543 2643 2560 2743 2357 2736 2567 1470 1234 1634 2067 2182 2386 1555 1548 1629 3599 3572 24825 6855 7158 7323 6732 6540 5956 X26 26 Root_Neg_70 70 1.96 161.0449 Query-124_ZM_Seed_Neg-8 3-Hydroxymethylglutaric acid 57.03926702 28.15116279 [M-H]- 0.28 TRUE C6H10O5 Dicarboxy fatty acids NPOAOTPXWNWTSH-UHFFFAOYSA-N O=C(O)CC(O)(C)CC(=O)O -1 -1 698.9724 787.6876 1000 Ty_0_R24_3_FDDAn 161.04433:14943 162.04768:1329 163.05104:436 57.03447:29 99.04437:408 101.02604:46 101.03429:21 117.05537:29 117.06078:19 160.8894:16 161.04102:189 627 587 635 21789 21632 21335 1223 1254 1278 807 859 771 4045 3769 3715 683 740 827 455 561 491 3575 3385 3626 1882 640 619 1679 1487 1541 796 661 706 596 654 615 427 436 381 784 694 748 2313 2631 2370 493 467 569 814 771 725 1028 1113 939 631 554 623 859 768 3083 831 781 774 865 768 741 780 690 3332 1619 1926 1852 3687 4054 3998 X187 187 Root_Neg_717 717 3.2 609.1453 Query-1675_AT_LeafStem_Neg-920 Quercetin 3-(2-glucosylrhamnoside) 11.99273608 2.244222927 [M-H]- 0.9333333 TRUE C27H30O16 Flavonol O-glycosides-Flavonol+4O DFNXNCCYQRPZMD-UHFFFAOYNA-N 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 MS/MS spectrum is matched but RT is different -1 -1 827.1464 881.2875 529.4118 Ts_1_R07_1_FDDAn 609.14392:1334 610.14727:490 611.15063:102 150.9985:25 283.01663:51 285.0271:19 285.04269:32 285.05496:19 286.04135:17 299.00668:28 299.02225:37 301.03485:18 301.04736:22 302.02478:31 446.08624:47 447.06485:17 447.11383:81 449.09549:18 450.09735:17 463.091:21 609.12415:84 609.14185:145 3282 3557 3344 2274 1817 1861 3267 3177 3242 2467 2028 1575 3084 3019 3212 2737 2718 2934 2366 2241 2417 1334 1194 1292 1924 1947 2110 2207 2415 2507 1917 2776 2174 1372 1454 1651 510 1011 1145 1996 2263 2782 1299 1413 1398 623 412 543 2940 2593 2848 2216 1865 2042 4482 4734 4953 2201 2527 2371 1526 1410 1407 1184 1154 1486 2949 3216 2881 1016 1166 1271 2992 3300 3215 X188 188 Root_Neg_718 718 3.95 609.1456 Quercetin-3-O-rutinoside Quercetin-3-O-rutinoside 69.43069307 6.208499336 [M-H]- 0.8266667 TRUE C27H30O16 Flavonoid-3-O-glycosides IKGXIBQEEMLURG-UHFFFAOYNA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O -1 -1 934.2396 935.7651 1000 Lov_5_R18_2_FDDAn 609.1452:39078 610.14855:17942 611.15191:4953 91.61141:20 107.01403:16 135.0426:19 151.00601:121 151.06049:24 153.02393:22 154.00558:27 159.04317:29 165.0123:22 166.02698:17 169.02205:26 175.89832:24 178.99634:164 180.00168:41 189.05875:19 190.02887:24 190.99289:17 191.02974:17 192.00575:21 193.01265:24 201.06053:47 215.03162:17 217.00363:20 219.83995:16 232.03749:16 240.26279:28 242.00639:18 245.87105:18 246.29987:18 255.02449:101 255.07661:24 257.04993:33 258.03305:31 267.02264:23 269.03528:22 270.00385:20 271.0224:356 271.03476:64 273.04498:36 274.57373:21 299.0231:64 299.04166:19 299.3287:31 300.02661:2437 301.03433:2029 301.06659:18 301.7576:22 302.02457:69 302.04007:137 302.05307:30 303.02097:68 303.04376:63 311.00223:20 314.04218:21 323.08951:61 329.3591:39 329.49408:18 329.63821:41 331.46268:41 343.04675:23 343.05829:17 391.15253:24 398.42139:17 401.72775:16 430.07422:18 463.09296:16 607.13184:23 607.14771:28 608.1272:20 608.14709:24 609.14514:7534 5368 5500 5096 699 810 605 2640 2673 2464 8445 8565 8232 772 729 703 3741 3492 3379 18124 18854 19632 1550 1611 1607 14826 16437 16362 12997 13105 11913 12047 11940 10947 3588 3578 3284 803 651 670 9805 9823 9317 10684 11033 11380 767 667 726 20068 20382 20297 980 1263 1330 41581 39078 42075 7979 7876 8163 6777 7346 6497 14729 14761 14624 16332 16526 5377 2124 2051 2245 4608 4728 4876 X189 189 Root_Neg_719 719 3.52 609.1458 Query-1675_AT_LeafStem_Neg-920 Quercetin 3-(2-glucosylrhamnoside) 3.361227336 1.466554323 [M-H]- 1 TRUE C27H30O16 Flavonol O-glycosides-Flavonol+4O DFNXNCCYQRPZMD-UHFFFAOYNA-N 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 -1 -1 987.4392 976.7957 941.1765 Bur_0_R02_2_FDDAn 609.14526:52613 610.14861:21952 611.15197:6506 54.68521:20 104.82876:34 105.71793:17 119.09058:28 147.88487:19 150.99989:19 151.00838:56 178.99931:25 185.05707:16 187.00301:20 191.02884:37 220.11919:18 229.04831:22 229.06273:23 232.83443:20 239.29739:17 243.02538:27 243.04292:50 253.05151:25 255.03793:20 256.03525:20 257.04858:16 264.49088:16 270.02301:17 271.0199:140 271.03854:34 272.02945:20 289.3476:17 295.48425:16 298.98764:16 299.01913:2163 299.061:18 299.50479:45 300.02332:559 300.0513:25 300.97186:18 301.03665:1421 302.03049:221 302.05206:24 303.03665:29 312.70709:16 314.04111:20 315.04492:27 316.04834:17 328.05789:18 337.17227:19 350.94467:27 355.54123:16 358.87833:16 384.59244:40 384.98654:16 396.13861:17 408.3334:48 441.03833:18 445.07748:84 446.08432:1926 446.93817:21 447.05884:61 447.09506:1507 448.09012:378 448.11151:160 448.17032:17 448.34778:33 449.08371:29 449.10062:63 450.09882:42 460.49496:44 463.06033:35 463.08777:513 463.12335:19 464.08838:170 465.10529:20 487.09103:42 509.33041:17 513.89368:16 514.33966:17 519.13092:19 540.69293:17 607.10712:16 608.1297:198 608.14984:51 608.26288:22 608.33459:20 608.38977:16 608.74072:32 609.08197:19 609.14526:7846 37660 43687 40455 47005 49219 44263 50862 52613 50872 54951 59017 62660 42082 43736 44944 23233 26898 20482 60334 58004 59893 46068 42726 45483 45085 43397 44155 18777 18641 20556 47648 39853 42438 27864 28521 28091 49868 51421 46747 57717 56341 55789 31908 32083 32629 26925 26582 26001 42272 42755 41048 36799 37243 27658 47619 51343 48867 33163 34896 33817 36080 41579 43091 39642 34154 37779 38804 39062 896 426 425 475 547 601 520 X190 190 Root_Neg_728 728 4.28 623.1612 Query-1718_isorhamnetin-3-O-rutinoside Isorhamnetin-3-O-galactoside-6''-rhamnoside 126.0517241 7.490778689 [M-H]- 0.4533333 TRUE C28H32O16 Flavonol O-glycosides-Flavonol+3O+1MeO UIDGLYUNOUKLBM-UHFFFAOYNA-N 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 -1 -1 865.4363 979.9207 916.6667 Est_1_R10_2_FDDAn 623.16174:3469 624.16509:1939 625.16845:629 151.00128:40 153.00566:18 241.0686:53 255.03496:20 271.02048:16 272.02646:16 285.03876:18 299.0192:22 299.03702:28 300.01083:18 300.02744:25 300.04361:16 300.83456:18 307.57712:16 314.04428:124 315.04709:178 315.0592:121 315.07538:18 316.04309:86 316.06015:48 317.06146:30 327.06012:27 331.26978:23 388.20294:17 622.69556:28 623.08405:16 623.11987:17 623.15863:609 846 486 771 137 60 129 552 387 499 1678 1733 1943 177 78 170 273 205 143 2779 2528 2819 296 368 306 2148 2061 2096 1514 1200 1397 3474 3469 3861 364 440 378 109 57 150 1010 976 726 1662 1702 1761 104 65 137 2850 2836 2851 243 332 303 7311 6964 6865 978 933 995 1065 895 878 1272 1206 1173 1601 1498 2434 3600 3159 3418 289 277 262 X191 191 Root_Neg_729 729 3.81 623.1613 isorhamnetin-3-O-rutinoside isorhamnetin-3-O-rutinoside 3.51758844 1.66363465 [M-H]- 1 TRUE C28H32O16 Flavonoid-3-O-glycosides UIDGLYUNOUKLBM-UHFFFAOYNA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 MS/MS is a little bit different -1 -1 624.3377 962.7029 1000 Kas_2_R17_1_FDDAn 623.16284:27953 624.16619:14885 625.16955:3899 150.99905:88 172.41125:22 184.05328:17 193.05022:24 200.05125:21 204.04926:20 214.27138:22 221.06827:17 223.06458:17 228.04805:24 232.91821:39 243.02306:22 267.70493:21 271.00745:20 272.03632:24 285.04135:64 285.0676:26 299.00955:26 299.02545:30 300.01569:85 300.03378:126 301.05392:29 302.02023:25 311.04294:23 311.99942:24 313.01627:80 313.03772:959 313.52719:18 314.0415:435 314.98685:18 315.04211:358 315.05371:1370 316.05637:126 317.05569:30 318.05789:34 318.07861:43 325.98529:18 334.23703:30 357.05249:26 381.66754:34 423.22421:17 445.05649:23 445.08102:36 446.07742:17 449.12:16 459.09872:22 460.05588:33 460.09695:236 460.11121:375 460.1554:18 461.10892:884 462.11929:110 463.09775:18 473.71353:27 477.1048:1033 478.07037:19 478.10379:186 478.12076:175 479.10159:101 479.12283:24 505.40265:54 510.09665:16 619.31061:18 621.35126:18 623.09485:20 623.16235:3763 17285 16410 16492 15188 15166 16005 35299 33766 33171 26955 26699 26622 20842 21201 23208 16242 17224 17108 23289 24387 23081 10676 10142 10915 21405 26363 21218 12330 11098 10628 22653 23553 23088 17445 16780 16968 27099 28729 26353 19495 23874 22259 23298 23972 21881 10383 10034 10298 21531 25037 20523 27953 29052 26638 24316 25370 23033 19462 17222 18479 17504 19191 16510 15882 17606 17794 24911 23078 16999 6434 5884 6403 10016 10584 10011 X192 192 Root_Neg_732 732 2.97 625.1403 Query-1726_MT_Flower_Neg-1414 NA 28.80864198 2.258954501 [M-H]- 0.8133333 TRUE C27H30O17 NA NA NA -1 -1 883.0406 940.6968 857.1429 Tsu_0_R08_3_FDDAn 625.14185:3374 626.1452:1705 627.14856:274 98.95996:36 176.02998:17 255.05505:23 299.01764:99 299.03806:40 300.02951:33 301.03311:109 301.04739:62 302.02612:30 337.57956:26 341.03775:26 462.07822:139 463.08249:146 465.08197:17 624.07092:23 625.10925:61 625.13757:580 1331 950 985 2562 2633 2936 1908 2129 2064 2516 2783 2668 2579 2638 2465 1400 1491 1229 4287 4257 4667 1075 1106 699 3378 3014 3374 494 499 732 2571 2784 2849 831 961 853 2004 2066 2039 1696 2081 1859 2134 2067 1805 161 223 263 3087 3354 3943 1245 868 1214 2410 3198 3455 3803 3757 3748 1228 1193 1127 1624 1611 1394 3681 3301 881 1060 1123 1044 1027 1097 864 X193 193 Root_Neg_742 742 9.27 636.2594 Query-1750_AC_Root_Neg-729 NA 9.841666667 2.825358852 [M-H]- 0.02666667 TRUE C39H43NO3S2 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 413.6406 890.8198 750 Tamm_2_R22_3_FDDAn 636.25897:1041 637.26232:644 638.26568:103 116.92775:142 117.93105:17 155.08394:49 591.42847:18 592.17737:17 636.08868:19 636.24969:22 491 742 454 426 444 373 326 258 236 310 292 294 525 420 543 290 238 368 390 303 418 276 241 247 424 306 285 439 363 367 895 777 1181 600 515 594 748 555 684 577 606 605 207 205 146 415 462 423 559 452 332 297 337 332 334 430 509 231 200 200 412 341 391 171 119 178 947 919 827 581 843 687 1123 1084 1082 X194 194 Root_Neg_747 747 9.14 638.3304 Query-1765_LE_FruitGreen_Neg-652 LysoHexPE 18:2 5.501683502 2.26629681 [M-H]- 0.1733333 TRUE C36H49NO9 LysoHexPE HQYLDWZNTJHJNQ-AVQMFFATNA-N CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(CO)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O -1 -1 830.6299 852.516 500 Bur_0_R02_1_FDDAn 638.33105:1455 639.3344:638 640.33776:210 123.85297:31 196.04356:37 268.06094:24 279.20172:16 279.23224:37 279.24722:25 434.22641:20 476.27493:33 476.28879:48 638.32971:226 369 296 402 887 735 897 1455 1202 1379 587 797 809 1170 1125 1061 403 537 561 604 669 682 633 740 590 512 720 697 721 703 599 1275 1378 1282 700 637 624 677 601 631 733 716 727 547 631 661 633 594 628 899 843 965 1634 1430 1610 939 798 815 432 483 531 909 969 703 969 833 767 1547 1474 2069 988 880 773 707 732 699 X27 27 Root_Neg_75 75 4.63 163.0372 Query-132_3-Hydroxycinnamic acid 3-Hydroxycinnamic acid 34.4516129 6.245614035 [M-H]- 0.01333333 TRUE C9H8O3 Coumaric acid and derivatives KKSDGJDHHZEWEP-UHFFFAOYSA-N OC(=O)C=CC1=CC=CC(O)=C1 MS/MS spectrum is matched but RT is different -1 -1 940 583.3045 250 UKNW06_460_R23_1_FDDAn 163.03719:1068 164.04054:142 165.0439:24 119.05536:23 83 55 55 82 82 153 364 370 344 40 48 80 571 551 440 138 156 230 636 674 857 36 52 40 654 438 699 411 457 394 100 119 93 983 767 707 47 60 58 100 52 86 292 257 289 430 455 415 578 533 618 149 129 133 455 423 327 293 298 249 139 78 135 115 81 116 100 148 982 108 211 195 14 9 10 X195 195 Root_Neg_751 751 3.25 639.1556 "isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside)" "isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside)" 13.68987342 2.538732394 [M-H]- 0.3466667 TRUE C28H32O17 Flavonoid-3-O-glycosides VKVBSQRURLRCHO-UHFFFAOYNA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 -1 -1 891.3305 948.9589 529.4118 Mib_22_R03_1_FDDAn 639.1554:1305 640.15875:1071 641.16211:230 181.01517:21 301.03717:17 313.0332:37 314.0228:18 315.04318:101 316.05005:20 327.0462:18 337.08063:20 386.76608:18 476.09567:17 476.10925:16 477.08743:24 477.10742:84 478.10461:22 519.12048:18 639.15125:182 654 461 435 984 1019 903 1034 1050 831 1305 1634 1954 1270 1420 1017 645 812 763 1771 1080 1741 327 484 388 1785 1717 1837 496 288 464 1895 2163 1640 559 514 411 521 794 854 502 510 634 1023 1036 1110 243 157 197 1339 1356 1443 554 420 396 1112 852 955 1558 1207 1643 519 471 340 401 371 296 974 1105 1066 1690 2453 1654 2693 2549 2500 X28 28 Root_Neg_76 76 4.26 163.0392 Query-131_MT_LeafStem_Neg-63 4-Hydroxycinnamic acid 9.930693069 2.461349693 [M-H]- 0.36 TRUE C9H8O3 Coumaric acid and derivatives NGSWKAQJJWESNS-UHFFFAOYSA-N O=C(O)C=CC1=CC=C(O)C=C1 -1 -1 839.8592 756.8992 333.3333 Cvi_0_R01_2_FDDAn 163.03923:1784 164.04258:270 165.04594:638 119.04868:217 119.05518:54 120.05695:32 608 504 647 1977 1784 2006 1062 748 913 703 711 850 484 515 484 600 629 646 1470 1418 1360 538 572 582 894 853 700 752 815 870 1320 1181 1299 444 455 443 355 305 282 616 630 473 1476 1287 1258 201 245 308 1163 989 1212 539 533 457 1459 1207 1174 1532 1847 1718 1179 1278 1103 652 668 737 883 814 1781 4377 5579 4859 2215 2035 2121 X30 30 Root_Neg_78 78 4.07 163.0396 trans-4-Coumaric acid trans-4-Coumaric acid 20.84684685 5.602905569 [M-H]- 0.06666667 TRUE C9H8O3 Hydroxycinnamic acids NGSWKAQJJWESNS-UHFFFAOYSA-N OC(=O)C=CC1=CC=C(O)C=C1 -1 -1 840.8232 928.8299 750 Mr_0_R19_3_FDDAn 163.03978:2155 164.04313:479 165.04649:57 92.0271:20 119.05101:362 120.05416:61 147.88353:34 163.03308:63 235 341 302 980 1116 1422 587 720 732 401 620 531 110 153 144 399 441 353 747 669 597 654 712 478 124 157 117 244 294 204 255 211 279 458 426 369 436 354 371 274 263 311 546 740 628 149 117 142 707 812 572 452 355 376 358 349 413 2314 2231 2155 559 514 793 651 705 901 278 272 2628 2411 2496 2477 666 625 735 X31 31 Root_Neg_79 79 2.32 164.0707 Query-143_MT_Root_Neg-120 Phenylalanine 5.581235698 1.722457627 [M-H]- 0.76 TRUE C9H11NO2 Phenylalanine and derivatives COLNVLDHVKWLRT-UHFFFAOYNA-N O=C(O)C(N)CC1=CC=CC=C1 -1 -1 880.2871 777.7493 333.3333 C24_R12_3_FDDAn 164.07092:1960 165.07427:296 166.07763:0 147.0379:41 147.04532:25 164.06831:97 1309 1394 1273 2215 2360 1876 782 938 919 962 744 927 1689 1687 1756 1114 1253 1038 1456 1649 1784 1416 1520 1247 1967 1643 1807 1503 1358 1414 2439 2410 2371 1819 2174 2071 2086 2380 1960 1266 1151 1216 436 565 699 1870 1881 1996 2351 2223 2193 891 839 625 1078 1002 1101 452 608 701 1581 1316 1408 855 873 792 1434 1424 917 2217 2318 2335 184 177 280 X197 197 Root_Neg_792 792 8.73 721.3649 Query-1936_ST_LeafStem_Neg-1086 DGMG 18:3 5.376404494 2.095620438 [M-H]- 0.7333333 TRUE C40H54N2O10 DGMG MPSGDHOYFIUPSO-UHFFFAOYNA-N O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC -1 -1 887.897 857.3465 435.8974 Tamm_2_R22_3_FDDAn 721.36188:2384 722.36523:1203 723.36859:351 59.01199:18 113.02651:28 125.02329:32 143.03305:20 153.66966:24 179.06197:25 199.13853:19 253.0844:18 277.21866:195 287.07767:23 301.08832:20 305.09366:17 355.59094:16 397.12634:182 397.14517:95 398.13409:22 415.12326:32 415.14691:153 416.13599:20 675.35516:323 675.45374:22 676.35071:80 676.37042:60 677.35364:33 677.38751:30 721.33899:42 809 981 1032 2117 2109 2224 1227 1199 1286 1387 1677 1370 974 822 931 1375 1356 1369 1734 1472 1524 1041 1096 969 1815 1808 2314 1477 1390 1208 1194 1452 1173 1377 1809 1961 1293 1215 1108 1382 1355 1566 704 573 533 1251 1388 1277 1642 1727 1309 1839 1786 1079 1306 1302 1411 809 923 1058 1658 1621 1817 1487 1519 1205 2871 2693 265 357 307 404 1189 1326 1509 X198 198 Root_Neg_793 793 8.68 721.3657 Query-1935_LE_Ripe_Neg-1036 DGMG 18:3 5.376404494 2.088 [M-H]- 0.08 TRUE C40H54N2O10 DGMG MPSGDHOYFIUPSO-UHFFFAOYNA-N O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC -1 -1 816.452 719.8698 421.0526 Pna_17_R20_1_FDDAn 721.36292:1640 722.36627:602 723.36963:129 89.0274:27 145.76399:16 167.04935:28 217.07536:23 235.08356:36 277.21619:61 278.22632:45 279.23016:20 397.13147:20 397.15601:57 416.14975:20 494.91956:16 675.36322:182 676.33252:17 676.35712:20 721.34796:49 809 1003 1032 2117 2109 2175 1227 1199 1286 1604 1643 1370 974 822 931 1375 1356 1369 1782 1472 1463 1041 1096 969 1815 1808 2314 1467 1405 1308 1194 1452 936 1710 1809 1961 1267 1215 1024 1418 1431 1566 709 573 533 1251 1388 1078 1642 1727 1453 1849 1786 1351 1306 1302 1411 809 923 1058 1640 1621 1817 1286 1519 1132 2871 2693 1478 1038 1090 1052 1367 1363 1345 X199 199 Root_Neg_794 794 4.71 725.2079 Query-1952_AT_Root_Neg-837 Coumarin+C26H32O12 (?Coumarin-Hex-Furanose-Dihydrochalcone) 373.6 2.213707288 [M-H]- 0.76 TRUE C36H38O16 Coumarin and derivatives WJMKRYSJCAMXMK-UHFFFAOYNA-N COC1=C(OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(CCC(=O)C4=C(O)C=C(O)C=C4)C=C3)C2O)C=C2OC(=O)C=CC2=C1 -1 -1 845.9594 909.6476 619.0477 Pna_17_R20_3_FDDAn 725.20685:5673 726.2102:4323 727.21356:1109 101.02391:27 175.04155:42 176.01491:109 177.00922:29 191.03479:1434 192.03595:171 193.03368:60 193.05293:67 195.0448:46 215.13298:17 235.06175:119 236.0661:24 241.20238:16 280.9343:34 337.07709:16 337.09589:94 338.09436:21 339.09576:31 341.10559:72 383.12561:32 431.12219:21 431.1373:39 432.15189:17 486.58768:25 529.14325:20 533.16266:417 534.17242:105 535.16687:68 535.19098:50 725.16064:20 725.20154:239 7633 7386 6462 5675 5755 6277 5546 5769 6237 3726 3501 3747 81 81 79 37 38 61 9951 9645 9892 3303 3608 4320 5269 5092 5063 6542 6887 6661 10260 9237 10646 11123 11027 11208 5084 4870 5276 6114 6642 6768 2639 2405 2409 5169 5143 5239 4515 4199 4539 239 90 124 3402 3459 3289 300 214 377 6352 6655 5673 34 29 63 75 77 731 4055 3847 3906 5841 6012 5958 X32 32 Root_Neg_80 80 3.84 165.0183 Query-144_OP_Root_Neg-61 C8H8O5 12.53398058 4.853383459 [M-H-H2O]- 0.04 TRUE C8H8O5 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 891.2506 891.25 1000 Sha_R04_3_FDDAn 165.01831:1291 166.02166:162 167.02502:32 121.02795:97 121.03497:19 122.03698:18 165.01234:18 356 361 325 113 125 132 467 435 445 186 127 159 1082 1218 1291 314 380 324 162 131 188 207 269 242 308 291 239 479 432 465 143 185 105 315 217 245 237 283 221 338 263 295 193 151 166 299 334 254 641 560 605 128 108 102 277 273 201 378 373 333 266 251 266 604 505 602 292 213 77 949 852 800 923 874 816 X200 200 Root_Neg_804 804 3.32 739.2081 Query-1969_AT_LeafStem_Neg-1057 Robinin 3.598399305 1.80311509 [M-H]- 1 TRUE C33H40O19 Flavonol O-glycosides-Flavonol+3O PEFASEPMJYRQBW-UHFFFAOYNA-N 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 -1 -1 985.3569 985.2284 928.5714 Ler_R11_1_FDDAn 739.21008:26703 740.21343:20242 741.21679:6042 150.99626:16 178.9946:18 181.47314:17 188.65395:25 191.03873:17 201.05023:17 223.55835:19 227.03876:31 255.02446:20 255.03383:24 256.03223:18 257.03717:17 258.04614:20 272.67953:37 282.04382:19 283.01892:386 283.03268:133 284.03314:1017 285.03973:540 285.07199:20 285.33521:32 286.03055:36 286.04132:17 286.88016:32 309.04276:16 316.90524:23 323.10306:18 325.03033:16 327.04898:53 328.0658:16 341.84201:20 352.49365:35 358.58066:17 360.28543:30 363.11011:16 367.0256:69 367.88333:23 374.96176:16 385.08289:21 393.05945:19 412.07434:17 413.93512:22 423.5885:16 427.06241:25 429.09073:38 430.09656:718 431.07895:28 431.09827:256 432.09567:16 432.11908:37 438.25427:18 439.09836:16 443.29233:18 446.35641:16 447.08276:23 473.10922:33 575.14294:25 593.15228:4105 593.62701:26 594.14813:1044 594.16864:514 595.151:255 595.17865:51 596.1687:97 597.15564:17 597.60114:16 638.54694:29 683.60669:37 695.15173:30 739.1405:34 739.20868:5813 40108 37360 41665 45415 44304 44991 42122 39406 39850 32412 32174 29790 28289 28655 29556 32918 31158 33598 17692 17500 16117 35698 36882 44065 32611 33000 31478 27168 26261 27663 25616 27296 25978 26703 22856 21916 22693 21542 20470 34631 35790 33612 23510 24916 24049 28177 25861 25246 40802 42839 41832 39721 41255 40024 43870 45767 41839 28400 28318 28232 31937 32166 32829 21200 21964 20662 54734 54246 101 596 684 741 622 627 558 X201 201 Root_Neg_805 805 3.69 739.2083 Kaempferol-3-O-robinoside-7-O-rhamnoside Kaempferol-3-O-robinoside-7-O-rhamnoside 168.5989305 3.130883813 [M-H]- 0.92 TRUE C33H40O19 Flavonoid-7-O-glycosides PEFASEPMJYRQBW-UHFFFAOYNA-N CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O -1 -1 970.6876 986.2594 1000 Got_7_R16_3_FDDAn 739.20892:15699 740.21227:11519 741.21563:3916 103.03446:20 209.00693:25 217.0466:18 271.05408:19 283.0188:60 283.02997:41 284.02695:160 284.04813:17 285.03973:855 286.03711:62 286.05411:45 287.04459:18 288.04144:27 327.05075:57 342.7966:24 353.09894:21 353.44589:17 378.07941:23 384.43121:18 393.05811:26 430.08493:118 430.09955:74 430.11798:23 431.09848:165 431.12445:71 432.11319:19 433.09427:18 472.47641:17 554.65784:45 593.15039:1961 593.19861:31 593.66943:43 594.09735:18 594.14935:462 594.18402:61 595.1532:128 595.1756:39 596.07758:21 596.18884:24 597.06311:16 597.14966:18 660.78876:33 666.41071:19 715.12378:22 733.83557:19 738.16443:16 739.20605:3176 17369 18549 16982 2768 2720 2404 3368 4386 3635 10928 10605 10038 1388 1444 1178 2558 2758 2947 15304 14993 15691 7992 7088 9778 10018 12768 12396 12365 12810 12404 10070 9421 9113 10283 8724 8619 923 346 756 17444 18088 16797 13270 12969 12602 4668 4705 4985 13873 15331 15699 2712 3111 3365 27478 29158 31528 6987 6234 6007 10579 11224 11275 13112 12758 13158 27575 28403 632 4246 4063 4131 4809 4791 5025 X202 202 Root_Neg_811 811 3.17 755.2032 Query-1992_AT_LeafStem_Neg-1067 "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" 11.89387403 3.216285581 [M-H]- 1 TRUE C33H40O20 Flavonol O-glycosides-Flavonol+4O WLPJMCCYDZFCBL-UHFFFAOYNA-N 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 -1 -1 959.3646 923.803 666.6667 Mr_0_R19_3_FDDAn 755.20355:25370 756.2069:14603 757.21026:3984 145.57141:36 151.00247:19 161.78325:23 174.16252:16 178.994:28 237.82382:24 248.39279:22 254.02312:21 271.02689:18 290.88126:17 298.06976:16 299.02069:891 300.02295:647 301.02133:38 301.0318:62 301.04401:50 302.0195:18 305.61029:19 306.94748:16 310.67279:41 317.10745:21 327.05075:22 343.04385:47 352.20874:18 361.11884:17 403.11447:22 404.13:22 404.97983:18 411.10071:44 428.12451:33 432.52209:21 442.83667:30 445.07559:21 445.89813:24 446.08231:1936 446.12714:19 446.29608:17 447.08301:231 447.09616:381 447.35382:18 448.08694:207 449.09888:23 449.12177:19 473.81793:20 524.06934:29 575.00525:20 593.15826:22 595.1546:19 607.11261:20 608.11029:54 608.14111:18 609.14307:672 610.15845:228 610.19739:20 617.54852:17 634.03235:17 649.125:17 702.32886:16 754.00159:16 754.20984:23 755.10437:16 755.20239:7021 10124 11302 11392 4724 4640 4565 23397 25025 23049 23880 20469 20206 3476 3901 4055 13523 12858 12954 4820 4901 4741 8902 8406 9901 10878 11632 10764 8909 8830 8009 15232 13181 14436 5215 4816 5490 12891 13167 11084 17894 18463 19402 14036 14239 13562 4639 4238 4634 17617 16240 15848 12713 12085 12526 24287 21799 23923 27384 21734 25370 8095 10118 9716 20459 21468 21931 30104 41355 2095 964 1058 910 2621 1967 2073 X203 203 Root_Neg_812 812 3.49 755.2033 Query-1992_AT_LeafStem_Neg-1067 "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" 23.70571429 2.183995788 [M-H]- 0.9733334 TRUE C33H40O20 Flavonol O-glycosides-Flavonol+4O WLPJMCCYDZFCBL-UHFFFAOYNA-N 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 MS/MS spectrum is matched but RT is different -1 -1 885.2551 887.2521 800 Bla_1_R14_2_FDDAn 755.20197:12152 756.20532:8852 757.20868:2427 162.02248:21 178.99025:39 185.06024:30 223.06345:29 229.05064:27 271.01535:20 274.02182:29 286.0387:18 296.4064:52 299.01987:227 300.02493:116 300.04285:19 301.00876:17 301.03445:198 301.04636:105 302.0231:36 302.04364:19 356.09253:20 372.33102:18 376.42383:16 377.23611:27 401.1275:18 446.08286:487 446.98093:16 447.07758:75 447.09149:70 447.11118:53 448.07733:17 448.10651:52 451.13266:29 456.92685:17 607.12958:21 609.14636:503 609.18396:22 610.14636:124 610.16986:57 611.13782:44 611.17175:92 663.56378:24 754.17535:18 755.14313:32 755.19769:2559 5514 5007 4909 1049 1208 1251 1894 1663 2106 6882 6025 4539 4696 4843 4917 21492 24891 22248 11036 9097 13270 11513 11060 11773 10933 10213 10324 13299 12386 13049 15907 15131 15513 5696 5750 5732 4672 4562 4893 12988 12504 12724 13383 12152 11804 1474 1223 1206 16506 18234 16969 11397 11628 8575 13118 11699 14120 13530 13503 13763 6415 6908 7166 18969 16460 17152 14227 13954 5314 2223 2858 2522 3961 3480 4395 X204 204 Root_Neg_818 818 3.31 771.1973 Query-2019_ST_LeafStem_Neg-1146 Quercetin 3-rutinoside 7-galactoside 41.1881804 6.752677206 [M-H]- 0.96 TRUE C33H40O21 Flavonol O-glycosides-Flavonol+4O SPUFXPFDJYNCFD-UHFFFAOYNA-N 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 MS/MS is a little bit different -1 -1 625.4533 854.7737 1000 Fei_0_R05_3_FDDAn 771.19592:23750 772.19927:17232 773.20263:4413 125.40274:16 137.87669:23 150.99648:53 151.00423:21 178.99832:39 203.0775:20 256.03381:22 297.05878:22 299.022:444 300.00247:21 300.02521:351 300.99048:20 301.01724:108 301.0303:524 301.05121:163 302.02869:103 302.04529:39 303.04156:28 313.03494:24 325.03549:23 325.05392:27 343.04092:35 364.16138:22 370.49762:21 380.39249:16 400.39081:27 402.87143:16 404.62418:31 404.8306:17 426.20389:18 446.07303:176 446.09729:309 447.03726:17 447.08557:228 447.10397:155 447.12308:20 448.07132:33 448.09415:155 450.93896:35 459.07932:20 463.10355:16 475.46555:17 482.23404:16 484.80588:23 502.74506:51 509.91519:25 519.11902:17 519.13324:24 605.12079:18 609.11639:50 609.14471:16 609.17517:16 610.13611:24 623.12701:25 624.11664:20 624.64117:16 624.68671:20 625.13989:1258 625.18262:39 626.07544:16 626.13983:415 627.12628:41 627.15485:130 628.15405:42 734.16486:33 739.17871:16 739.21814:22 739.23901:32 770.14862:17 770.19403:16 771.19519:5547 1451 1272 1595 1963 1562 1870 3106 3329 3459 3096 2624 2724 11861 9387 13055 24108 22242 23750 3886 4156 3922 3127 3324 2836 7014 7303 7649 6260 6866 6038 11975 9642 9977 2285 2788 2909 9300 10122 10274 1732 2287 2807 6728 6978 6398 811 642 753 8332 9980 8766 14533 15403 14566 2642 2176 1669 23799 26484 21945 1719 2071 1963 21878 22103 21984 1671 1450 95 77 62 47 17 7 17 X205 205 Root_Neg_820 820 2.98 771.1981 Query-2020_LE_LeafStem_Neg-1128 Quercetin 3-sophoroside-7-rhamnoside 116.78125 4.574051408 [M-H]- 0.4133333 TRUE C33H40O21 Flavonol O-glycosides-Flavonol+4O CAXLTZYEJPQCKD-UHFFFAOYNA-N 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 -1 -1 835.7292 785.9919 500 Bla_1_R14_2_FDDAn 771.19818:1429 772.20153:734 773.20489:298 125.60248:23 300.02121:41 300.03354:39 301.03268:21 378.09482:16 462.07523:20 504.07651:17 557.09802:17 609.133:81 609.16412:31 610.16345:100 771.17627:164 771.198:207 136 60 128 127 55 36 82 109 92 432 624 817 381 478 282 2323 2527 2631 1166 1009 1291 867 787 829 1573 1399 1536 1090 1041 904 2366 2842 2472 285 361 482 204 55 275 503 650 609 1540 1429 1269 31 50 54 1470 1563 1463 358 398 492 3031 3006 3737 1246 1356 1422 742 692 610 2008 1887 2046 994 1140 105 269 269 171 195 257 281 X206 206 Root_Neg_838 838 5.29 789.2603 Query-2039_AT_Root_Neg-851 C38H46O18 7.407711651 1.344909451 [M-H]- 1 TRUE C38H46O18 NA NA NA -1 -1 862.8181 853.0983 762.7119 Mib_22_R03_2_FDDAn 789.25775:43515 790.2611:24556 791.26446:7837 71.01492:58 85.02946:19 87.0045:18 89.02265:85 96.08028:17 101.02126:58 101.0267:79 101.57775:20 102.02432:19 102.34518:17 111.00703:32 113.02353:490 125.05923:39 131.02666:21 133.03448:28 134.03584:54 135.61983:17 146.06488:50 148.05551:39 149.06042:87 151.03925:81 161.02751:43 161.04417:529 165.0545:559 165.1657:20 166.04639:26 166.05559:40 166.14883:21 167.0575:44 175.0385:180 176.03992:16 176.04659:40 177.04167:34 177.06065:24 178.02209:55 180.0331:22 180.04396:58 181.05136:52 181.11067:20 186.7478:27 191.06902:147 191.07954:71 192.07367:37 193.02596:25 193.04993:1788 194.04741:65 194.05936:61 195.06448:1239 196.06709:267 197.06511:17 203.033:16 206.05925:21 207.06511:80 207.07585:21 209.08542:30 213.15369:18 216.59703:21 217.04965:62 220.06725:25 221.04379:35 221.08528:82 222.08727:23 231.04092:16 233.05347:40 233.9623:29 234.04918:19 234.06865:27 235.0594:1556 236.06628:325 236.08319:18 236.1368:23 237.06183:41 247.05112:66 247.06056:47 249.08119:21 250.0629:25 264.39624:27 265.05405:33 265.0719:83 266.07101:16 266.091:16 266.63248:16 276.08337:34 277.0542:16 278.08847:23 285.30807:22 292.0795:18 293.09006:20 295.08139:16 295.09204:45 296.08984:29 296.1066:20 299.1373:27 303.77917:34 303.81851:24 307.09778:22 314.73291:19 319.06128:16 327.13538:25 339.1084:62 339.12891:20 341.09357:415 341.10736:705 342.10007:149 342.11459:97 343.12363:25 346.58929:38 353.09299:20 355.10815:25 355.12183:37 355.13507:32 356.10794:18 357.11743:45 371.10193:49 383.10989:545 384.09399:25 384.11658:142 384.13248:60 386.12311:18 389.1221:2805 389.15451:23 390.12543:903 391.10501:22 391.12448:40 391.1442:27 392.14261:17 392.15912:19 394.86108:16 395.11768:73 403.10678:21 403.13702:18 405.13522:16 419.14029:16 431.13058:1063 431.16385:16 431.24969:17 431.57288:33 432.11932:59 432.13861:306 433.13266:27 433.15314:33 443.12213:71 443.1601:30 444.15234:16 461.13623:78 461.14972:107 462.03134:18 462.12515:16 462.16898:16 462.63306:18 462.91364:21 479.20288:23 485.14368:16 491.15433:1546 492.15393:195 493.13971:19 493.17593:39 494.14081:19 494.15866:20 494.18369:20 501.56375:40 515.16406:16 523.81958:16 533.18158:70 551.17615:3567 551.21912:16 551.8493:17 552.1806:1004 553.16669:123 553.18365:222 553.20093:76 553.22522:18 554.17108:20 554.19513:16 555.18262:18 588.8562:19 593.18616:233 594.1842:20 595.19049:25 645.2547:17 728.0625:20 789.25342:898 19531 20212 20774 26663 24984 26624 28469 27620 28601 44187 43515 41706 15052 16368 16598 41089 41035 41800 36355 35375 32855 29481 29381 29464 34701 39342 38791 37457 41560 37439 28654 32879 33328 41518 40239 40615 38755 37895 35954 39397 37770 39680 21197 20192 20498 36099 38031 37933 26071 24972 26348 12129 11593 11456 21088 21119 21335 7003 6631 5964 39044 39485 39442 33482 33289 34476 21869 22372 1129 1757 1356 1300 4807 4573 4290 X207 207 Root_Neg_860 860 4.34 857.2503 Query-2114_AT_Root_Neg-861 C41H46O20 13.79830149 2.596484219 [M-H]- 0.8 TRUE C41H46O20 NA NA NA -1 -1 924.0679 904.9706 533.3334 Col_0_R00_2_FDDAn 857.24847:5588 858.25182:2345 859.25518:488 131.02551:22 165.05873:19 176.03438:22 191.03192:109 193.03751:18 193.05423:149 194.0497:42 194.0584:23 195.0659:167 195.07849:17 196.06392:33 282.09479:20 341.10486:166 342.09702:19 342.10577:40 371.11032:18 372.09595:22 372.10794:16 389.11893:54 389.13184:115 390.13803:20 391.12143:16 467.10977:17 489.41144:20 623.55841:23 641.75989:25 661.18005:84 662.18402:44 857.24554:793 5133 5588 4796 2159 2786 2066 3849 3782 3838 624 648 555 573 705 699 2797 2912 2884 2368 2300 2070 1802 1569 1436 2771 2728 3250 6499 6308 6392 663 603 470 5297 5180 4705 4251 4311 4515 4184 3842 4077 2416 2503 2306 2691 2870 2700 833 1040 796 4049 3973 4111 979 712 993 1473 1494 1542 3310 3906 3612 1077 806 1093 1795 1412 1129 1757 1356 1300 4807 4573 4288 X35 35 Root_Neg_90 90 3.8 172.0969 Query-164_NT_Root_Neg-113 N-Acetylleucine-isomer B 38.47979798 13.05741217 [M-H]- 0.52 TRUE C8H15NO3 Leucine and derivatives WXNXCEHXYPACJF-UHFFFAOYNA-N O=C(O)C(NC(=O)C)CC(C)C -1 -1 520.097 653.0742 500 Br_0_R15_1_FDDAn 172.09734:1624 173.10069:187 174.10405:0 130.08829:65 172.09723:34 10795 10791 1310 614 746 813 975 949 1102 1042 967 1195 933 15238 965 1031 1067 1010 395 420 501 1184 999 1033 1008 1688 1012 12237 12842 891 5362 4557 4449 800 873 900 1110 1360 1299 2049 2498 2289 1721 1938 1572 1624 1560 1789 582 7650 7919 1255 853 897 1064 1304 1023 1212 993 1008 2056 2184 1952 730 759 750 1954 1755 33560 33388 34672 34130 42510 40427 39784 X36 36 Root_Neg_91 91 3.71 172.097 Query-165_AT_LeafStem_Neg-80 N-Acetylleucine-isomer A 38.47979798 11.64984709 [M-H]- 0.24 TRUE C8H15NO3 Leucine and derivatives WXNXCEHXYPACJF-UHFFFAOYNA-N O=C(O)C(NC(=O)C)CC(C)C -1 -1 812.9744 851.657 1000 RRS_7_R09_3_FDDAn 172.09709:12730 173.10044:2180 174.1038:143 128.11157:22 130.08769:744 131.09135:23 172.08574:21 172.09665:129 10795 10791 10181 494 675 718 975 949 1102 1042 967 1141 14425 15238 14486 963 1067 986 395 420 501 1191 999 1033 869 1688 963 12237 12842 12730 5362 4557 4449 800 869 900 1084 1366 1299 2049 2498 2204 1718 1938 1534 1624 1560 1789 7246 7650 7919 9070 9897 10417 1064 1304 1023 1212 993 1008 2056 2146 1760 703 759 750 1929 1718 3746 2621 2726 2903 9076 9268 9477 X38 38 Root_Neg_97 97 2.38 176.0349 5-Hydroxyindol-2-carboxylic acid 5-Hydroxyindol-2-carboxylic acid 6.928104575 2.872628726 [M-H]- 0.02666667 TRUE C9H7NO3 Indolecarboxylic acids and derivatives BIMHWDJKNOMNLD-UHFFFAOYSA-N OC(=O)C1=CC2=C(N1)C=CC(O)=C2 MS/MS is matched (from public library) -1 -1 796.8871 926.9186 600 Tsu_0_R08_2_FDDAn 176.03416:1012 177.03751:134 178.04087:51 89.00618:31 104.05032:18 131.03667:47 132.04498:56 593 618 509 623 522 467 217 203 270 200 206 229 938 952 976 525 441 531 284 152 261 351 321 311 1060 1012 1010 299 276 311 296 367 217 362 332 347 168 175 198 599 501 439 289 429 305 391 359 361 418 464 489 397 364 398 370 396 369 275 217 246 488 496 476 298 350 285 888 773 767 733 753 748 1170 1300 1102 X39 39 Root_Neg_98 98 4.8 177.055 Coniferyl aldehyde Coniferyl aldehyde 3.922857143 1.912256267 [M-H]- 0.2133333 TRUE C10H10O3 Methoxyphenols DKZBBWMURDFHNE-UHFFFAOYSA-N COC1=C(O)C=CC(C=CC=O)=C1 -1 -1 837.8578 916.7473 750 Got_7_R16_2_FDDAn 177.05438:1367 178.05773:282 179.06109:122 161.02618:18 162.02982:95 163.03194:20 177.04919:33 515 500 420 1094 1095 1110 723 820 950 890 973 1009 458 574 491 527 469 592 1193 1011 1065 550 657 681 956 939 978 650 527 484 718 708 740 828 781 731 675 673 683 544 616 663 526 546 590 373 412 349 1373 1367 1333 594 701 662 975 1011 883 845 808 827 1004 1055 1118 1309 1046 1207 547 567 5245 2474 2617 2859 1175 1478 1029