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 X252 252 Shoot_Pos_102 102 3.49 165.0555 3-Hydroxycinnamic acid 3-Hydroxycinnamic acid 66.73684211 19.21212121 [M+H]+ 0.04 TRUE C9H8O3 Hydroxycinnamic acids KKSDGJDHHZEWEP-SNAWJCMRSA-N OC(=O)\C=C\C1=CC(O)=CC=C1 MS/MS is matched (from public library) -1 -1 511.3646 797.1302 1000 Kas_2_S17_3_FDDAp 165.05518:1148 166.05853:292 167.06189:24 91.0579:21 119.04724:61 137.058:20 149.09523:16 283 225 273 71 120 142 222 275 175 30 23 30 41 84 68 202 254 252 48 28 41 36 44 42 52 78 127 91 91 83 76 100 77 94 69 76 43 29 42 41 18 34 96 66 88 53 32 45 50 27 26 1166 1268 1148 69 67 92 41 66 48 63 68 61 37 25 30 39 49 3910 2642 2971 2972 4027 3730 3780 X253 253 Shoot_Pos_105 105 2.35 166.0872 Query-359_ST_Tuber_Pos-113 Phenylalanine 2.344418937 1.518445588 [M+H]+ 1 TRUE C9H11NO2 Phenylalanine and derivatives COLNVLDHVKWLRT-UHFFFAOYNA-N O=C(O)C(N)CC1=CC=CC=C1 -1 -1 878.325 878.8835 1000 Ler_S11_3_FDDAp 166.08775:30820 167.0911:4828 168.09446:393 77.03928:16 78.04408:26 79.05724:21 92.55687:16 96.96003:18 103.05394:209 106.54366:20 107.05711:40 120.01919:24 120.08356:3570 120.09719:27 120.11505:16 121.07327:30 121.08639:270 131.04903:90 132.05252:19 149.0554:19 149.06544:29 166.08667:624 16116 18133 17153 16926 19233 20331 23181 21711 24412 18330 17521 17680 18054 18436 17528 19818 20108 20495 20217 21493 20556 21259 21056 21452 27705 26473 26058 24798 27131 26013 35229 35129 34743 31028 31672 30820 21252 21541 25953 26393 26836 25230 20984 20715 20337 30505 29610 25634 26538 24247 25168 20987 22282 21881 32527 32053 32512 24099 28611 24561 36043 37785 34220 27721 28317 27553 31665 34117 4691 3525 3635 3939 5075 4940 4403 X256 256 Shoot_Pos_114 114 3.49 174.0958 Query-409_AT_Root_Pos-175 UNPD26106 33.00843882 9.225235849 [M+H]+ 0.4133333 TRUE C8H15NOS Alkyl sulfoxides (-nitrile) MVGLREOVTAENKK-UHFFFAOYNA-N N#CCCCCCCS(=O)C -1 -1 713.9984 877.9122 666.6667 Bla_1_S14_2_FDDAp 174.09589:4231 175.09924:1276 176.1026:484 81.07097:19 83.08405:29 93.06876:33 94.00579:16 96.9674:21 110.09135:16 110.09919:38 115.04694:18 129.07213:18 137.05336:20 143.05602:16 147.04561:17 149.02315:24 154.10481:29 174.05702:21 174.07655:24 174.09425:476 1130 972 882 2287 2121 2204 831 1196 719 1726 1843 1830 487 635 561 313 259 416 296 299 291 2226 2367 2141 468 326 293 597 533 448 2436 1626 1335 694 819 845 7823 7075 5140 1034 859 1047 5421 4231 5121 2688 2659 2629 264 303 306 829 864 651 442 420 489 2329 2335 2357 804 873 769 277 272 236 330 347 10024 5322 5572 5473 6744 6981 6094 X259 259 Shoot_Pos_119 119 4.73 176.1121 Citrulline; LC-ESI-QTOF; MS2; CE Citrulline; LC-ESI-QTOF; MS2; CE 104.5 19.59375 [M+H]+ 0.05333333 TRUE C6H13N3O3 L-alpha-amino acids RHGKLRLOHDJJDR-UHFFFAOYNA-N NC(CCCNC(O)=N)C(O)=O MS/MS is matched (from public library) -1 -1 879.378 879.378 1000 UKNW06_460_S23_2_FDDAp 176.11145:1254 177.1148:311 178.11816:0 159.02962:26 176.10306:45 607 568 696 128 82 156 34 44 53 955 1006 1226 1154 839 957 53 35 30 18 36 24 626 598 576 27 55 42 23 22 25 385 360 374 40 59 15 514 365 336 32 45 35 686 682 835 195 138 158 36 28 18 128 110 67 16 33 38 28 48 27 124 95 144 25 11 20 15 21 671 547 455 385 693 554 534 X260 260 Shoot_Pos_125 125 2.09 178.1271 Query-460_AT_Root_Pos-194 7]methanesulfinylheptan]1]amine 19.83660131 5.968534907 [M+H]+ 0.52 TRUE C8H19NOS Alkyl sulfoxides (-amine) NEMIGFQIONIZCH-UHFFFAOYNA-N CS(=O)CCCCCCCN -1 -1 615.8715 680.696 666.6667 C24_S12_2_FDDAp 178.1266:6070 179.12995:568 180.13331:282 95.08386:18 98.10445:17 105.05718:23 114.12539:89 114.13461:68 117.06323:18 117.93428:32 134.06009:41 135.04012:18 137.08743:17 158.95815:16 160.03944:34 178.11365:31 178.12596:356 1693 1563 1796 2918 2878 3315 2689 2240 2706 1868 1879 2157 508 659 663 526 577 693 513 580 549 1300 1250 1404 468 639 602 578 567 472 467 463 428 674 712 750 5314 6070 5790 493 497 473 2644 2662 2761 1708 1620 1567 1247 1154 1461 1913 2013 2086 1812 2149 2059 3039 3719 3545 390 472 489 485 528 573 305 446 377 1180 1370 1228 481 454 525 X261 261 Shoot_Pos_126 126 1.53 179.0498 Cys-Gly Cys-Gly 66.08 2.586638831 [M+H]+ 0.04 TRUE C5H10N2O3S Dipeptides ZUKPVRWZDMRIEO-UHFFFAOYNA-N NC(CS)C(=O)NCC(O)=O MS/MS is matched (from public library) -1 -1 754.573 903.4965 428.5714 Kas_2_S17_3_FDDAp 179.04955:1406 180.0529:107 181.05626:152 76.02311:21 145.93146:19 145.95918:22 161.98216:20 162.01353:25 179.04272:17 179.04741:37 2100 1833 1916 1488 1719 1566 1647 1738 1719 390 345 406 2365 2441 2545 821 778 1001 807 928 875 146 166 147 2238 2267 2248 1400 1475 1425 4756 4272 4488 3923 4266 3572 2648 2544 2463 2568 2334 2236 820 833 672 3550 3748 3841 3003 3032 2822 1390 1316 1406 74 105 100 950 888 835 2047 2052 2249 1804 1694 1810 3057 3053 1138 3467 3422 3157 2475 2374 2493 X215 215 Shoot_Pos_13 13 1.87 121.0656 Query-59_ST_Root_Pos-44 Tyramine 6.949612403 1.848453608 [M+H-NH3]+ 0.84 TRUE C8H11NO Tyramine and derivatives DZGWFCGJZKJUFP-UHFFFAOYSA-N OC1=CC=C(C=C1)CCN -1 -1 867.2409 746.5637 375 Ler_S11_3_FDDAp 121.06556:3059 122.06891:464 123.07227:238 93.06773:20 103.05195:16 121.0624:49 2023 1954 2013 3564 3586 3089 1429 1432 1490 2586 2242 2636 3162 2581 2688 997 850 837 2729 2774 2598 2307 2873 2673 1358 1521 1595 1607 1506 1661 1461 1374 1395 3221 2677 3059 1520 1315 1325 2690 2488 2417 2469 2704 3479 1732 1364 1492 1294 1545 1510 828 798 910 955 887 832 2461 2538 2660 2111 2049 1940 1920 2177 1960 676 515 2657 1476 1547 1521 2859 3489 2935 X263 263 Shoot_Pos_133 133 7.12 181.1232 Query-503_OS_LeafStem_Pos-240 C11H16O2 3.871753247 1.431572629 [M+H]+ 0.92 TRUE C11H16O2 NA NA NA -1 -1 838.0372 728.3798 545.4546 Ts_1_S07_2_FDDAp 181.12173:1628 182.12508:262 183.12844:111 93.06995:41 97.96832:18 111.04144:39 125.06317:30 139.98442:20 145.09955:44 163.11148:16 181.11954:62 1372 1683 1677 2001 2269 1971 1683 1666 1348 1772 1788 1707 2374 1957 2385 2139 1972 1718 2085 1888 1972 2069 1628 1805 1604 1753 1451 1309 1267 1450 1749 1414 1576 1868 1872 1727 1109 1189 1143 1603 1654 1421 1306 1360 1385 1930 1680 1873 662 642 615 1632 1513 1600 1283 1222 1176 1918 1754 1780 2069 1902 2108 1045 1017 970 1462 1137 816 999 964 1026 1320 1379 1375 X264 264 Shoot_Pos_136 136 1.83 182.0821 Query-513_ST_Tuber_Pos-164 Tyrosine 4.259473684 1.978728606 [M+H]+ May be [M+H]+ of Alignment ID: 101; 1 TRUE C9H11NO3 Tyrosine and derivatives OUYCCCASQSFEME-UHFFFAOYNA-N O=C(O)C(N)CC1=CC=C(O)C=C1 -1 -1 927.0941 833.0548 272.7273 RRS_10_S13_1_FDDAp 182.08163:5033 183.08498:751 184.08834:287 91.05528:18 92.04893:21 95.04868:17 119.05083:70 123.0437:104 123.04936:81 124.05225:17 136.06589:40 136.07561:182 136.08235:91 147.04666:46 165.05035:21 165.05862:104 182.06786:18 182.08157:50 2949 2985 3248 1926 1899 1941 3398 3365 2954 3054 2834 2806 3768 3389 3371 3027 2573 2394 4823 4937 4900 5518 4629 5352 4790 5279 5569 3536 3060 3989 7457 7241 8093 7699 7441 7540 6651 6081 5850 5033 5504 5714 3661 3400 3922 5317 5502 5561 2895 3603 2957 3030 3163 2828 3745 3928 3651 5396 5497 5914 7327 7339 7502 4360 5191 4791 4090 3831 5907 3576 4083 3802 7705 7887 7063 X216 216 Shoot_Pos_14 14 4.19 123.0452 Query-64_GU_LeafStem_Pos-61 NA 40.77419355 5.642857143 [M+H]+ 0.08 TRUE C4H10O2S NA NA NA MS/MS spectrum is matched but RT is different -1 -1 880 486.761 500 Ts_1_S07_3_FDDAp 123.04463:1208 124.04798:153 125.05134:217 105.03198:16 85 124 110 822 760 964 270 327 415 286 321 313 67 30 42 149 173 184 1184 1235 1264 1055 1231 1208 388 316 391 241 307 289 72 110 87 85 114 108 227 129 171 434 256 344 150 224 131 513 527 566 462 354 373 129 119 94 67 87 80 72 81 76 85 78 89 425 585 536 51 78 1350 1252 1615 1542 1766 1690 1562 X268 268 Shoot_Pos_145 145 4.24 188.1113 Query-539_AT_Root_Pos-252 UNPD197078 28.31027569 6.88432472 [M+H]+ 1 TRUE C9H17NOS Alkyl sulfoxides (-nitrile) VRYSUGWFYFXWLB-UHFFFAOYNA-N N#CCCCCCCCS(=O)C -1 -1 553.6046 488.7393 266.6667 RRS_7_S09_3_FDDAp 188.11047:7654 189.11382:1282 190.11718:404 107.0877:69 108.07798:28 124.10713:20 124.11189:19 188.10561:410 6533 6623 6796 11889 13096 12001 9740 9644 10564 10279 10399 9899 5884 5597 5430 5121 5291 3484 2306 2139 1994 11750 11865 11611 5136 5821 5902 6083 5295 7654 9079 12879 13328 6543 7541 7384 56479 54838 53554 13698 14256 14517 21864 22733 22235 13066 14710 12397 3364 5072 5125 4277 5147 6414 6814 6608 6885 21994 23230 22247 11754 11796 11008 5189 5803 5756 6773 6589 33007 23504 26004 24884 32013 34036 33559 X217 217 Shoot_Pos_15 15 2.07 124.0402 Picolinic acid Picolinic acid 15.90526316 4.122783083 [M+H]+ 0.8533334 TRUE C6H5NO2 Pyridinecarboxylic acids SIOXPEMLGUPBBT-UHFFFAOYSA-N OC(=O)C1=NC=CC=C1 MS/MS is matched (from public library) -1 -1 931.0612 931.0616 1000 Got_7_S16_1_FDDAp 124.03995:2883 125.0433:348 126.04666:131 78.02698:18 106.02099:20 124.0181:34 124.03286:43 1466 1593 1359 778 822 872 1208 1239 1255 2181 2125 2456 766 782 788 5509 5251 5734 5730 6044 6017 1135 1042 1002 1068 1082 1096 1953 2040 1944 1416 1387 1468 1531 1635 1736 1354 1335 1537 379 582 399 1608 1479 1442 1314 1438 1514 2883 2956 2691 1336 1224 1360 1480 1330 1392 3508 3488 3529 1065 992 1229 1989 1768 2137 1248 1404 855 1524 1256 1281 1130 1147 1060 X269 269 Shoot_Pos_154 154 3.67 191.035 Chromone-3-carboxylic acid Chromone-3-carboxylic acid 59.34782609 2.929184549 [M+H]+ 0.06666667 TRUE C10H6O4 Chromones PCIITXGDSHXTSN-UHFFFAOYSA-N OC(=O)C1=COC2=CC=CC=C2C1=O -1 -1 689.1791 846.4106 1000 Pna_17_S20_1_FDDAp 191.03465:1282 192.038:224 193.04136:69 89.03505:18 173.00668:26 173.02574:20 174.02559:16 191.03206:59 226 214 240 95 70 91 347 350 341 666 740 607 546 500 492 877 907 784 578 576 544 466 504 466 548 622 746 246 197 227 516 556 566 471 541 484 580 693 538 203 222 183 33 42 51 407 376 387 389 424 437 207 381 303 200 247 175 729 670 817 1282 1365 1273 31 42 22 713 765 793 1478 1250 1352 1226 1200 993 X272 272 Shoot_Pos_160 160 4.47 191.144 Query-566_NT_LeafStem_Pos-336 C13H20O2 12.6374502 4.720238095 [M+H]+ 0.24 TRUE C13H18O NA NA NA -1 -1 656.3528 756.2218 555.5556 Bur_0_S02_3_FDDAp 191.14375:2954 192.1471:490 193.15046:66 107.0864:28 122.03718:17 133.10141:214 134.11139:20 135.06688:17 137.09355:16 147.11337:31 149.13078:51 152.0741:22 191.14326:57 729 710 750 307 360 265 2616 3172 2954 422 432 338 1605 2313 1789 589 658 604 683 521 661 768 766 815 337 299 291 692 563 625 836 672 891 499 513 526 2016 1688 1862 523 505 630 250 253 299 854 914 1101 728 697 785 1626 1450 1508 437 416 421 1779 1845 1674 1631 1508 1476 395 482 405 870 753 2964 1931 1823 1736 1547 1478 1246 X273 273 Shoot_Pos_162 162 5.5 191.1444 Query-565_NT_LeafStem_Pos-334 C13H18O 54.32307692 1.872216331 [M+H]+ 0.84 TRUE C13H18O NA NA NA MS/MS spectrum is matched but RT is different -1 -1 747.5522 819.8098 800 Mib_22_S03_2_FDDAp 191.14481:2850 192.14816:394 193.15152:0 107.05141:26 107.07908:21 107.08584:31 133.10307:24 135.06839:23 135.0833:27 149.12924:26 191.13647:24 1899 1900 1931 1968 2112 2336 1115 1058 1122 2675 2850 2533 536 561 667 1529 1586 1618 1371 1227 1473 1267 1143 1187 1949 1684 1640 2168 2021 1982 2352 1953 2350 2378 2508 2135 830 708 921 2352 2153 2151 1375 1527 1496 2275 2338 1886 1331 1509 1479 81 74 64 3531 3094 3187 1739 1948 1627 2213 2087 2237 1777 1715 1760 2884 2786 1224 1996 2170 2328 1859 1583 1763 X274 274 Shoot_Pos_165 165 2.52 192.1426 Query-577_AT_Root_Pos-272 8]methanesulfinyloctan]1]amine 14.66093823 3.83489248 [M+H]+ 1 TRUE C9H21NOS Alkyl sulfoxides (-amine) SSWZIHDEYOORCA-UHFFFAOYNA-N CS(=O)CCCCCCCCN -1 -1 856.8068 832.1099 545.4546 Lov_5_S18_3_FDDAp 192.14221:23609 193.14556:5832 194.14892:2585 55.0573:18 61.00718:44 68.56905:19 69.05115:17 69.07239:152 70.07174:17 109.10394:18 111.02167:17 111.11431:17 111.1188:20 126.12521:51 128.13564:96 128.14653:570 152.91278:16 174.13564:23 175.11787:38 176.13432:20 177.11555:51 192.08885:18 192.10645:17 192.14206:1924 8668 8231 10536 18149 19060 19245 8659 6667 8528 8834 9240 8632 3853 3885 3592 7329 8230 9550 3455 3726 3275 9798 9862 9671 3314 3904 4057 4547 5174 4812 2625 2152 2152 10226 11779 9750 10261 10289 10119 4274 3875 4555 12886 12020 12883 6150 6173 4494 19488 15358 16995 14957 15073 13143 22280 25546 23609 23656 25645 31565 6799 5431 6833 7910 7626 7409 3986 4383 13913 10011 9195 9897 21902 20578 20685 X275 275 Shoot_Pos_168 168 3.19 193.0506 Query-578_AT_Root_Pos-275 Scopolin 20.42553191 4.2228739 [M+H]+ 0.2266667 TRUE C10H8O4 Coumarin and derivatives SGTCGCCQZOUMJJ-UHFFFAOYNA-N O=C2OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(OC)C=C3(C=C2) -1 -1 693.5277 719.5588 307.6923 Tamm_2_S22_1_FDDAp 193.05038:1106 194.05373:197 195.05709:143 133.03426:54 133.05478:31 137.06635:17 149.05646:31 177.07034:16 178.02747:39 193.04092:40 193.04945:107 241 296 408 310 335 215 906 794 780 227 220 280 186 189 140 653 718 716 2039 1841 2001 682 612 613 338 365 352 908 1073 1108 1495 1604 1710 1061 916 895 699 1015 781 539 455 508 858 749 812 307 205 246 2431 2246 2251 700 543 628 748 574 619 2753 2880 2405 165 275 209 1247 1100 1279 1106 1009 2012 1099 870 939 854 915 1009 X276 276 Shoot_Pos_170 170 3.08 193.0877 Query-583_ZM_Stem_Pos-255 C11H14O4 22.52702703 3.224371373 [M+H-H2O]+ Highly correlated with 89(0.96) 0.1466667 TRUE C11H14O4 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 855.3495 758.2649 666.6667 RRS_7_S09_3_FDDAp 193.0885:1491 194.09185:202 195.09521:153 133.06573:36 133.07484:55 154.96899:16 161.05754:58 175.10707:23 193.05811:23 277 319 301 948 833 857 1270 869 1263 462 490 499 73 91 137 696 737 742 660 672 703 1347 1490 1256 984 872 962 1667 1610 1491 475 365 375 422 411 393 586 478 549 432 320 395 479 523 517 207 218 212 581 546 754 397 518 351 339 415 335 637 753 652 340 292 288 1619 1583 1415 883 1009 3449 1444 1632 1330 3641 3648 3689 X278 278 Shoot_Pos_183 183 4.64 197.1184 Query-629_GG_LeafStem_Pos-348 NA 3.813165537 1.659224937 [M+H]+ 0.9866667 TRUE C11H16O3 NA NA NA -1 -1 725.3118 843.4291 666.6667 C24_S12_3_FDDAp 197.11885:2604 198.1222:299 199.12556:0 93.01099:20 96.95654:16 107.08907:16 113.96584:19 155.00244:31 158.963:16 179.14786:16 197.117:145 1705 1641 1968 1157 1032 1261 1610 1640 1778 3415 3313 3414 3812 3939 3628 1721 1523 2335 2796 2891 3307 3278 3118 3041 2814 3028 3391 2815 2357 3069 1871 2516 2665 2464 2785 2577 2673 2653 2604 2787 2605 2570 1845 2231 1728 2410 2161 1865 1420 1680 1514 1117 1307 1314 1280 1265 1221 3526 3294 3435 3278 3438 3529 2086 2038 2152 1820 1887 2877 2906 3283 3298 2904 2846 2655 X279 279 Shoot_Pos_185 185 2.62 199.0606 Query-644_ZM_Root_Pos-365 C9H10O5 7.757692308 4.30982906 [M+H]+ 0.09333333 TRUE C9H10O5 NA NA NA -1 -1 559.1823 456.4617 272.7273 UKNW06_460_S23_3_FDDAp 199.06006:1332 200.06341:157 201.06677:62 55.0181:21 93.02678:17 95.04996:28 112.899:16 112.95307:20 117.93282:16 123.04221:17 125.02713:24 140.04607:118 140.05646:39 155.0705:36 198.1244:19 199.04715:22 532 468 494 464 333 294 319 308 295 722 696 745 271 357 378 744 808 917 424 453 445 355 289 312 326 403 389 656 665 678 293 327 317 468 384 434 481 571 574 758 594 567 527 538 431 259 300 295 674 561 574 365 412 348 553 589 730 362 331 429 1755 1843 2017 913 1095 916 543 418 2924 3787 3883 4215 2730 3221 2772 X280 280 Shoot_Pos_187 187 6.22 201.0493 Camalexin; LC-ESI-QTOF; MS2; CE Camalexin; LC-ESI-QTOF; MS2; CE 4313.555556 52.25033647 [M+H]+ 0.68 TRUE C11H8N2S Indoles IYODIJVWGPRBGQ-UHFFFAOYSA-N N1C=C(C2=NC=CS2)C2=CC=CC=C12 MS/MS is matched (from public library) -1 -1 710.7618 746.9874 1000 Kas_2_S17_1_FDDAp 201.04947:75336 202.05282:10420 203.05618:4148 58.99749:30 89.04025:17 89.04479:31 91.05714:16 97.9454:24 114.10941:30 115.03766:26 115.04327:28 116.02643:22 116.04717:127 117.05803:20 117.06323:26 118.06277:22 128.67612:20 129.04565:17 130.06117:29 130.06876:18 140.03458:17 140.62923:33 141.06084:17 142.05116:144 142.06567:18 143.04941:75 143.05936:92 143.06958:74 144.173:46 159.01099:22 160.02391:103 161.03009:17 167.73328:22 168.05493:20 168.07002:81 169.07104:32 169.08015:36 173.02922:68 174.03201:81 174.04147:41 175.03122:18 183.97667:16 186.74863:19 200.04535:105 200.05309:31 201.017:34 201.04938:6819 2559 2476 2510 1045 1201 990 46418 44950 51880 2839 2979 3103 44 31 39 3084 2898 3024 1726 1857 1625 5473 6066 5870 987 1239 1201 1486 1563 1328 41 17 20 1324 1177 1195 1512 1612 1536 21 31 35 43963 40077 38007 7714 6605 7648 2843 2997 3160 75336 77117 77644 1282 1067 1119 1020 938 1121 105 95 89 423 500 374 1819 1817 12025 70034 78391 73180 18961 21461 22553 X281 281 Shoot_Pos_191 191 4.98 202.127 Query-666_AT_Root_Pos-328 1-cyano-8-(methylsulfinyl)octane 7.657708076 3.006847915 [M+H]+ 1 TRUE C10H19NOS Alkyl sulfoxides (-nitrile) XGRYRNQISNOEGY-UHFFFAOYNA-N N#CCCCCCCCCS(=O)C -1 -1 869.6983 872.2253 1000 Mr_0_S19_3_FDDAp 202.12709:112600 203.13044:21782 204.1338:9000 50.0385:17 55.05375:21 55.06057:18 56.04938:20 61.0142:18 64.98424:16 65.00068:16 65.00817:86 67.05693:76 67.91629:30 68.05049:20 68.34013:20 69.06448:20 69.07119:46 70.05986:18 70.06744:27 72.08196:20 72.08621:16 73.0817:17 77.04169:24 79.05338:138 81.04366:17 81.05105:21 81.06934:71 81.07632:44 82.06557:341 83.07227:36 84.07974:20 84.46099:23 89.92892:17 91.05199:16 91.05971:27 93.05838:17 93.07041:882 93.09973:17 94.07111:60 94.20683:16 95.07858:98 95.08624:211 95.09656:19 96.07544:85 96.08602:106 97.09023:80 97.09959:58 98.14368:16 105.07266:23 105.07827:34 108.07693:16 108.08443:24 109.08546:17 109.10374:55 110.0965:19 110.10247:27 110.45995:33 111.09452:21 113.05968:24 121.04163:17 121.1011:172 121.10722:90 122.0993:77 123.10005:20 130.97421:21 136.11705:16 138.12723:1415 138.20865:18 139.12842:182 139.4491:18 141.0546:23 141.98747:31 157.0994:23 157.10689:21 183.96178:18 191.25131:27 198.22777:19 202.12627:9135 16204 15366 18157 55955 55431 53426 24077 19677 24456 31204 26781 26326 15820 16222 16587 33532 32549 31621 18630 18687 17699 32575 34235 32163 22763 24718 25531 41858 41318 41455 39136 42281 40146 49985 51158 49433 81088 108837 86604 100262 98391 100786 117676 113413 117243 50773 46921 51699 29890 29472 32268 24730 22881 23501 43377 45144 43363 106587 85679 112600 40410 47918 39039 30871 31702 31400 30719 31204 3695 2625 2525 2521 2962 3780 3322 X282 282 Shoot_Pos_192 192 3.15 202.1272 Query-665_AT_LeafStem_Pos-219 1-cyano-8-(methylsulfinyl)octane 3.121979622 1.542134024 [M+H]+ 1 TRUE C10H19NOS Alkyl sulfoxides (-nitrile) XGRYRNQISNOEGY-UHFFFAOYNA-N N#CCCCCCCCCS(=O)C -1 -1 816.3534 807.5296 800 RRS_10_S13_3_FDDAp 202.12732:9759 203.13067:1603 204.13403:718 55.04673:22 69.07101:23 79.05643:18 93.07191:16 93.0788:24 96.0867:17 97.54693:27 138.12503:114 202.1263:746 6130 6068 5796 8642 9743 8963 10330 10044 10521 7969 7222 7912 4102 3963 3746 9430 9287 8621 6206 5909 6190 6254 6311 5999 5430 5144 6122 3549 3434 4328 5257 5798 5898 8469 7996 8253 8047 8041 7800 9583 10582 9759 7815 8500 7857 7870 6954 8005 5286 6500 6100 4327 4783 4809 9368 10103 9471 9517 8949 9015 9359 9848 10724 5786 4948 5882 5154 4614 16292 70034 81286 76211 22283 21461 22553 X283 283 Shoot_Pos_193 193 3.46 202.1274 Query-665_AT_LeafStem_Pos-219 1-cyano-8-(methylsulfinyl)octane 23.18309859 4.957831325 [M+H]+ 0.04 TRUE C10H19NOS Alkyl sulfoxides (-nitrile) XGRYRNQISNOEGY-UHFFFAOYNA-N N#CCCCCCCCCS(=O)C MS/MS spectrum is matched but RT is different -1 -1 739.0652 806.9297 600 Lov_5_S18_2_FDDAp 202.12767:1646 203.13102:243 204.13438:113 79.06101:20 95.08659:20 96.96342:19 138.12512:18 201.04858:17 202.123:171 141 82 173 155 145 145 416 314 554 418 508 580 116 92 92 643 825 875 288 294 223 580 580 659 150 225 305 243 236 220 113 117 70 129 285 242 452 348 282 306 225 271 516 497 561 564 479 474 333 345 327 427 521 488 1495 1646 1624 419 398 160 308 402 425 560 383 458 321 339 5302 5834 6064 6151 4895 4943 4690 X284 284 Shoot_Pos_197 197 4.52 203.1114 Query-672_AT_Root_Pos-343 9-(methylsulfinyl)nonanoic acid 30.66473988 3.10961313 [M+H]+ 0.7866667 TRUE C10H18O2S Alkyl sulfoxides (-COOH) XZYIQKMSOAQJCG-UHFFFAOYNA-N O=C(O)CCCCCCCCS(=O)C -1 -1 795.0719 879.1237 600 Pna_17_S20_2_FDDAp 203.11076:2131 204.11411:374 205.11747:424 111.11454:18 121.09629:19 129.04529:25 130.04788:20 203.10927:86 2165 2406 2166 1162 1080 1089 783 693 775 1353 1649 1340 265 245 250 1080 1227 853 602 491 578 2070 2331 2347 1222 1655 1411 2828 2903 2297 4020 5305 5280 2298 2013 2960 1786 1520 1706 3136 3036 2935 3367 3226 3275 2196 2387 2316 1399 1429 1658 235 172 235 1303 1353 1245 4543 4689 3681 1987 2131 2142 1942 1979 1976 785 704 660 811 772 411 312 394 363 X285 285 Shoot_Pos_200 200 2.78 204.1434 1-Benzyl-3-methylpiperidin-4-one 1-Benzyl-3-methylpiperidin-4-one 52.12 3.507402423 [M+H]+ 0.4 TRUE C13H17NO N-benzylpiperidines OVQAJYCAXPHYNV-UHFFFAOYNA-N CC1CN(CC2=CC=CC=C2)CCC1=O MS/MS is matched (from public library) -1 -1 723.9551 879.6602 1000 Tsu_0_S08_1_FDDAp 204.14388:1894 205.14723:182 206.15059:100 91.06225:33 112.11591:20 132.42172:32 140.14523:24 204.14339:184 591 647 655 672 746 862 2210 1516 2188 801 743 727 49 53 76 2397 2136 2162 734 676 558 2196 2606 2163 1894 1989 2431 446 429 472 348 295 279 1212 1308 1258 1297 1630 1574 676 572 588 479 459 385 706 682 746 2033 1919 2379 500 514 457 1123 1081 1282 1930 2037 1565 495 527 520 1011 862 1066 279 368 3214 1606 1410 1785 3969 4481 4552 X286 286 Shoot_Pos_203 203 2.87 205.0983 Query-689_GG_LeafStem_Pos-385 Tryptophan 3.625649221 1.896551724 [M+H]+ 1 TRUE C11H12N2O2 Indole derivatives QIVBCDIJIAJPQS-UHFFFAOYNA-N O=C(O)C(N)CC2=CNC=1C=CC=CC=12 -1 -1 963.2979 906.3293 761.9048 Pna_17_S20_3_FDDAp 205.09785:8790 206.1012:1744 207.10456:211 91.055:19 115.05003:21 115.05804:17 117.05765:16 117.07232:18 118.02323:18 118.06415:273 119.04957:16 127.06276:21 130.047:17 131.07057:18 132.07977:40 142.0713:16 143.07304:16 143.08345:69 146.06256:332 147.05545:16 147.06537:16 159.09:34 159.09895:16 165.92252:20 170.03062:21 170.05708:17 188.02629:16 188.07167:789 189.07167:47 189.08296:45 205.08669:67 205.09752:16 3856 3999 3808 4211 4264 4727 3510 3758 4038 2892 3751 4296 4632 3955 4321 4080 3585 3833 4007 3941 3870 2683 3000 2502 4432 3913 4406 5228 5891 5631 7708 8325 8511 7770 6742 7064 7232 6557 7043 6982 7193 6753 3588 3523 3775 6438 6185 6115 3666 3802 4111 3787 3924 4553 7070 7382 7816 8400 8211 8044 9075 8644 8790 4785 4600 5113 5955 5761 40865 42451 45830 46616 46914 47955 47198 X287 287 Shoot_Pos_204 204 2.61 206.0464 Query-693_LE_LeafStem_Pos-439 C10H7NO4 7.967320261 1.649526387 [M+H]+ 0.08 TRUE C10H7NO4 NA NA NA -1 -1 467.5435 921.7195 1000 Pna_17_S20_3_FDDAp 206.045:1042 207.04835:43 208.05171:88 145.8965:20 147.04323:24 160.04318:59 166.06508:16 187.87225:19 187.92538:16 188.03778:30 188.8665:17 206.04227:48 689 882 773 152 195 202 555 699 616 757 597 802 786 812 809 1093 1045 1119 608 633 600 608 668 591 684 644 739 715 839 688 858 927 954 527 565 483 631 481 480 890 774 717 874 714 781 746 898 911 356 427 334 617 597 611 709 790 871 687 786 797 1219 1128 1042 649 723 630 900 831 39005 7088 8124 6394 22078 25873 24850 X291 291 Shoot_Pos_210 210 5.21 207.0659 Query-704_ZM_Root_Pos-417 C11H10O4 9.829213483 3.237601776 [M+H]+ Highly correlated with 430(0.97) 0.06666667 TRUE C11H10O4 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 677.6202 551.7813 500 Mr_0_S19_2_FDDAp 207.06598:2989 208.06933:473 209.07269:113 119.05323:20 121.02625:32 147.04106:21 149.04793:24 149.06171:24 161.10356:16 175.04218:137 181.08055:33 1535 1705 1529 892 957 882 1716 1903 1827 1005 1007 997 716 760 670 1442 1495 1391 1227 1161 1166 1101 939 968 531 473 444 1754 1812 1868 749 845 798 1243 1381 1218 1225 1026 1147 679 716 720 1647 1714 1584 787 634 780 1469 1478 1359 2381 2407 2646 1834 1921 2053 2551 2989 2637 1096 950 1171 1778 1649 1814 4374 3920 13563 7185 6691 6986 13892 13960 14222 X299 299 Shoot_Pos_219 219 4 207.139 Query-710_OS_LeafStem_Pos-357 C13H18O2 3.176204819 1.527154236 [M+H]+ 1 TRUE C13H18O2 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 498.3266 839.5498 800 Fei_0_S05_1_FDDAp 207.13969:3899 208.14304:649 209.1464:81 81.06794:24 85.06187:18 91.05721:30 95.05287:34 101.48965:16 119.0816:33 161.13293:28 165.12402:17 171.11591:20 177.05421:20 189.12738:17 189.13837:16 207.13664:77 3217 3226 3717 4794 5120 5007 2556 2527 2524 2564 2557 2967 3199 2849 3452 3899 3576 3711 5761 5466 5556 2634 2966 2811 3900 3507 3465 4023 4057 4072 5481 6327 5905 4143 4019 3971 2077 2394 1991 5341 5238 5235 3238 3446 3043 5170 5547 5681 4438 4177 4128 4796 4649 4867 4259 4634 4378 4479 5676 3978 4720 6198 5722 4777 4775 4663 5372 5630 22144 5234 5163 5031 10944 10574 11111 X219 219 Shoot_Pos_22 22 2.52 128.1442 DL-Coniine DL-Coniine 13.18181818 3.936651584 [M+H]+ Highly correlated with 177(0.96) 0.12 TRUE C8H17N Alkaloids and derivatives NDNUANOUGZGEPO-UHFFFAOYNA-N CCCC1CCCCN1 MS/MS is partially matched. -1 -1 630.8366 878.2602 1000 Cvi_0_S01_2_FDDAp 128.14326:1015 129.14661:156 130.14997:0 83.0835:21 96.95983:17 113.96892:18 128.13991:60 444 480 526 1098 1015 999 419 372 391 463 495 542 262 228 185 339 430 520 170 187 257 471 601 526 188 191 238 283 324 214 168 131 142 534 685 584 530 442 509 227 251 254 690 651 650 366 315 225 1137 785 952 828 883 749 1237 1320 1206 1388 1352 1740 305 385 460 445 510 424 169 250 10810 2626 2918 3131 17002 16793 16792 X300 300 Shoot_Pos_238 238 2.24 210.0773 Query-750_AC_Root_Pos-616 C10H11NO4 41.26744186 2.741246138 [M+H]+ 0.7333333 TRUE C10H11NO4 NA NA NA -1 -1 710.7712 685.1275 526.3158 Tsu_0_S08_3_FDDAp 210.07748:8454 211.08083:1108 212.08419:197 77.03374:21 91.05288:18 91.0611:24 103.04762:20 103.05559:43 115.9678:24 118.04154:30 118.06511:55 120.07332:24 120.07924:25 128.04948:16 138.54863:22 146.04108:33 146.06059:239 147.04767:18 147.05989:36 149.02377:19 164.04712:20 164.07198:508 165.00015:36 165.0687:47 165.07922:62 192.0645:202 193.06699:23 195.91333:20 210.0761:125 3009 2771 3089 319 257 357 855 834 803 716 628 689 541 543 551 6304 5610 6256 7176 8009 9144 5781 7012 6844 8298 8133 8454 7119 6728 6692 3429 3197 2910 4325 4425 4718 1316 1529 1492 6214 6272 6015 885 881 1076 834 838 639 8726 8219 8377 816 770 681 8113 8294 8712 4027 3884 3648 4552 4578 4494 9356 10647 9305 5595 6497 14803 3675 3518 3866 9966 9102 9851 X301 301 Shoot_Pos_239 239 3.75 211.1334 Jasmonic acid Jasmonic acid 35.26984127 3.66062603 [M+H]+ 0.1866667 TRUE C12H18O3 Jasmonic acids ZNJFBWYDHIGLCU-HWKXXFMVSA-N CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O MS/MS is matched (from public library) -1 -1 957.6855 874.2885 444.4445 Got_7_S16_3_FDDAp 211.12961:1178 212.13296:331 213.13632:21 133.10071:20 151.11156:24 151.11729:18 175.11899:23 193.10794:27 193.12752:60 929 1040 907 149 153 128 630 980 600 1205 1122 1323 62 81 71 1173 983 1298 448 438 472 893 1080 957 545 582 607 736 904 736 599 560 429 680 786 542 690 554 724 739 798 570 961 822 716 472 472 448 1373 1551 1178 341 407 387 2215 2222 2135 620 556 530 1132 962 1155 574 587 450 643 584 1566 1313 1816 1896 18984 18838 19079 X220 220 Shoot_Pos_24 24 1.6 130.0507 Query-88_ST_Tuber_Pos-30 Pyroglutamic acid 4.08811749 1.866504115 [M+H]+ 0.1066667 TRUE C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-UHFFFAOYNA-N O=C(O)C1NC(=O)CC1 -1 -1 708.1254 592.0355 600 Pna_17_S20_1_FDDAp 130.05081:4565 131.05416:252 132.05752:34 83.99941:16 84.04664:145 130.05058:211 2745 2725 2777 3473 3478 3469 2784 3120 3053 5116 4233 5330 1792 1995 1960 3213 3425 3762 3255 3074 3386 5748 5672 6124 2845 2955 3010 2224 2139 2219 2356 2773 2452 1778 2072 2204 3776 3455 3281 1954 1497 1904 3675 4287 4426 2307 2618 2092 4567 4974 4468 3507 3998 3902 3116 3019 3522 5564 5641 5696 4565 4368 4624 5152 5528 5087 3230 3295 1076 1417 1580 1049 12366 13137 12122 X221 221 Shoot_Pos_25 25 1.76 130.0507 Query-89_LE_Ripe_Pos-61 Pyroglutamic acid 4.813586098 1.815581707 [M+H-H2O]+ 1 TRUE C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-UHFFFAOYNA-N O=C(O)C1NC(=O)CC1 -1 -1 892.6771 750.4759 285.7143 Got_7_S16_3_FDDAp 130.05042:9497 131.05377:523 132.05713:108 84.04662:582 85.1918:22 130.05:451 4371 4126 4191 9221 9351 9345 8408 8487 8503 10983 11286 10911 5889 5244 6080 6876 6731 6203 6286 6261 6841 10482 10520 10491 4804 4976 5326 6652 6733 6713 4972 5011 5116 3436 3467 3672 5827 6149 5927 2531 2536 2594 8106 7501 7742 5646 6254 6307 9918 9377 9497 7190 7510 7708 6837 6932 6724 9147 9709 9575 7497 7288 7914 12188 11735 11881 5269 5694 699 518 359 260 1554 1366 1338 X303 303 Shoot_Pos_253 253 2.43 219.1341 Query-819_GM_Root_Pos-599 L-Seryl-L-leucine 92.14285714 9.170616114 [M+H]+ 0.1066667 TRUE C9H18N2O4 Dipeptides NFDYGNFETJVMSE-UHFFFAOYNA-N O=C(O)C(NC(=O)C(N)CO)CC(C)C -1 -1 763.61 730.7175 272.7273 Mr_0_S19_3_FDDAp 219.13383:1881 220.13718:242 221.14054:56 132.10747:32 157.07542:20 158.05405:16 158.0618:21 173.12946:48 219.12198:47 219.13333:74 114 90 112 96 92 136 109 116 113 102 120 151 20 32 39 110 56 68 225 167 165 332 261 298 73 65 97 1141 1137 1104 287 411 373 174 176 163 1010 1044 995 346 264 336 815 683 868 143 116 153 320 329 350 174 107 211 170 181 198 1935 1780 1881 202 189 242 349 381 296 526 579 425 138 151 129 1437 642 923 X304 304 Shoot_Pos_255 255 2.49 220.1192 Query-830_ZM_Leaf_Pos-502 Pantothenic acid 2.947536496 1.446060877 [M+H]+ 1 TRUE C9H17NO5 Secondary alcohols GHOKWGTUZJEAQD-UHFFFAOYNA-N O=C(O)CCNC(=O)C(O)C(C)(C)CO -1 -1 824.728 650.9028 357.1429 T540_S21_3_FDDAp 220.11859:4771 221.12194:1008 222.1253:77 72.02839:26 90.04485:20 90.05817:59 98.02356:21 116.03655:29 118.05054:20 124.0798:17 184.09258:44 202.10446:57 202.11594:18 219.03719:20 220.11482:209 2245 2391 2191 4753 4577 4468 5439 4217 5653 2681 3180 3258 3998 3749 3943 4370 4407 5217 5213 5363 5040 4276 4002 4086 6210 6139 6182 4256 4374 3819 4889 4293 3846 4799 5111 5070 5252 5252 5152 3973 4358 3358 4838 4070 4607 4907 5533 4985 3941 3867 3982 4241 4299 4170 5276 5342 4995 5790 6461 4943 3267 2760 2872 4772 4818 4771 5564 5436 581 328 329 261 3249 3109 2953 X307 307 Shoot_Pos_268 268 4.33 225.077 Query-857_Sinapic acid Sinapic acid 12.11178248 2.11 [M+H]+ 0.96 TRUE C11H12O5 Sinapinic acid and derivatives PCMORTLOPMLEFB-UHFFFAOYSA-N O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C=1 -1 -1 744.4774 577.0635 428.5714 Kas_2_S17_1_FDDAp 225.07768:1819 226.08103:294 227.08439:145 91.04944:16 118.04485:16 119.0442:20 121.02824:34 123.04964:23 147.04791:57 175.03877:24 175.04745:21 186.95831:33 207.04169:17 207.05902:189 207.07335:138 208.07616:32 224.07039:36 225.06549:17 1835 1803 1827 1481 1771 1946 1834 1606 1595 1580 1482 1302 1500 1278 1512 330 370 464 2457 2505 2587 1569 1738 1684 2082 2258 2188 2778 2521 2394 1988 1668 1822 1849 1995 1850 3170 3249 3310 1457 1730 1806 2490 2640 2493 1900 1912 2107 1939 1511 1714 1819 1577 1818 2616 2773 2706 3801 4009 3693 2636 3588 2922 1907 1748 1649 2404 2264 360 106 149 137 2080 1978 2163 X308 308 Shoot_Pos_269 269 3.09 225.0777 Query-857_Sinapic acid Sinapic acid 13.05960265 2.668470907 [M+H]+ 0.09333333 TRUE C11H12O5 Sinapinic acid and derivatives PCMORTLOPMLEFB-UHFFFAOYSA-N O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C=1 MS/MS spectrum is matched but RT is different -1 -1 724.9363 651.1822 476.1905 Lov_5_S18_1_FDDAp 225.07755:1972 226.0809:313 227.08426:72 89.04205:16 91.05567:22 118.03871:19 119.04778:62 120.05498:39 129.03458:19 132.02211:23 144.07375:20 145.93417:16 147.03691:21 149.02315:20 175.03766:63 179.01775:21 192.00664:18 192.04271:18 207.05724:32 207.07294:84 207.08984:21 224.06404:54 225.07603:16 986 1141 910 739 493 648 359 636 386 632 800 728 782 749 827 193 150 240 669 583 638 681 756 780 516 466 391 829 1020 702 434 375 269 1043 1009 994 998 728 832 505 313 368 610 492 594 792 793 682 859 516 745 785 752 904 1972 1675 1917 1291 946 1387 774 642 714 375 375 425 785 1003 1217 736 698 884 932 840 858 X309 309 Shoot_Pos_278 278 2.56 229.1554 Query-901_MT_Flower_Pos-357 Leucylproline 24.66666667 12.13756614 [M+H]+ 0.04 TRUE C10H20N4S Dipeptides VTJUNIYRYIAIHF-UHFFFAOYNA-N O=C(O)C1N(C(=O)C(N)CC(C)C)CCC1 -1 -1 636.8452 673.2466 428.5714 Bur_0_S02_2_FDDAp 229.15501:2093 230.15836:249 231.16172:121 81.03885:16 86.09626:16 86.103:28 112.96076:17 116.07175:143 125.02823:16 149.90056:31 229.10745:22 175 135 170 110 126 135 2294 2093 2193 151 147 140 117 149 131 135 151 160 138 114 151 117 155 128 183 186 190 342 466 339 203 241 214 135 131 133 266 279 294 197 235 242 296 266 283 197 174 221 120 92 115 151 170 127 122 113 145 319 385 344 286 281 274 263 232 232 220 219 3457 1441 1165 1019 762 785 657 X311 311 Shoot_Pos_287 287 7.17 234.0995 Query-931_AT_Root_Pos-454 Hirsutin 74.11829945 15.4104535 [M+H]+ 0.9466667 TRUE C10H19NOS2 Alkyl sulfoxides (-isothiocyanato) BCRXKWOQVFKZAG-UHFFFAOYNA-N O=S(C)CCCCCCCCN=C=S -1 -1 777.8665 855.4948 611.1111 Mr_0_S19_2_FDDAp 234.0999:38653 235.10325:6195 236.10661:4692 55.04715:16 55.054:43 55.05663:22 65.00603:40 67.05624:52 69.06603:19 69.07229:78 69.43382:21 69.89317:16 80.9883:20 83.08847:21 84.07913:80 87.02247:22 91.05708:18 96.08473:17 97.01308:21 97.10237:21 101.02655:16 101.04247:20 102.04099:16 105.06451:16 108.08207:46 111.02686:20 111.11765:25 114.04513:87 115.04304:45 116.0312:17 116.05833:21 119.08795:21 126.12281:17 127.05297:16 128.05368:63 135.411:29 136.10941:20 137.12053:145 143.06258:18 154.11482:19 155.12157:21 159.12141:22 161.08926:31 161.10008:32 161.10728:23 170.10068:533 171.10663:48 174.73611:17 191.93599:20 195.99493:16 234.05264:16 234.06688:34 234.0986:1489 3244 2968 3165 1382 1629 1811 965 1210 1234 1292 1256 1286 719 667 540 1456 1160 1289 5680 6108 5484 2215 2177 2258 1235 1177 1242 1623 2027 1936 3275 3906 4017 2987 2655 3244 5332 5272 5376 3455 3880 3381 7769 7151 7460 2851 2504 2602 10172 9687 9892 1601 1565 1722 7377 7358 7802 37887 38653 40098 1579 1633 1248 2787 2733 2893 1905 1868 15213 5079 5034 5741 2054 2178 2309 X312 312 Shoot_Pos_289 289 3.6 235.1817 Lidocaine (internal standard) Lidocaine (internal standard) 1.957057834 1.212450397 [M+H]+ 1 TRUE C14H22N2O m-Xylenes NNJVILVZKWQKPM-UHFFFAOYSA-N CCN(CC)CC(O)=NC1=C(C)C=CC=C1C -1 -1 866.9955 873.3207 1000 T540_S21_2_FDDAp 235.18121:53658 236.18456:11662 237.18792:1340 58.06231:37 86.05693:23 86.06467:16 86.09789:1823 87.10344:74 90.93465:16 196.53456:27 216.9881:21 235.14383:37 235.15378:23 235.17989:3006 43902 43898 44988 66838 66369 65810 51396 42296 50296 62604 62722 64303 48499 48546 51396 45095 41454 50886 73329 71240 71613 67684 66940 68352 65581 62063 65172 62059 64098 60753 67734 67866 64248 70635 69194 66827 40048 37468 42762 56157 54633 52161 64737 62960 62752 65626 63397 63727 52020 56995 49876 60480 61624 65372 50584 52194 50454 53433 56220 57425 49068 52419 49552 51779 53658 52341 62066 55491 1812 674 907 820 1375 1424 773 X313 313 Shoot_Pos_292 292 2.32 236.1328 Query-947_AT_Root_Pos-462 pentahomomethionine S-oxide 25.16483516 2.561521253 [M+H]+ 0.4266667 TRUE C10H21NO3S Alkyl sulfoxides PUZLVBQOZIVDKI-UHFFFAOYNA-N O=C(O)C(N)CCCCCCCS(=O)C -1 -1 661.6605 803.9435 666.6667 Br_0_S15_3_FDDAp 236.13387:1438 237.13722:337 238.14058:139 126.12462:52 164.73039:26 171.09636:17 173.04236:16 190.12604:155 190.1393:50 194.93423:20 210.97029:17 1415 1608 1693 544 501 412 2290 2041 2021 1031 812 909 104 132 90 1398 1552 1420 927 836 894 2206 2215 2027 1528 1665 1587 629 420 575 1436 1675 1297 789 926 765 1580 1598 1776 475 544 453 531 427 551 1528 1685 1438 1013 1228 1133 278 242 379 799 819 783 1169 1315 1423 767 732 632 654 544 607 334 473 16026 27016 27299 26127 30418 29292 29899 X316 316 Shoot_Pos_299 299 2.68 238.0942 Query-968_AT_Root_Pos-471 C15H21N5O8 9.341642229 3.119216646 [M+H]+ 1 TRUE C9H11N5O3 NA NA NA -1 -1 574.8555 766.8733 666.6667 C24_S12_2_FDDAp 238.09396:11016 239.09731:2267 240.10067:2278 69.05856:55 88.02121:31 93.07047:20 95.07594:23 95.08417:23 96.07207:20 96.0801:157 97.08691:51 97.09286:66 97.10266:45 98.09239:16 106.08221:21 108.08412:67 109.08258:19 110.08881:57 110.09692:66 112.11227:70 114.04854:18 120.06598:22 120.07651:68 120.0836:21 122.09818:118 123.10049:43 124.09953:20 124.10691:36 124.11298:34 125.11293:18 138.09064:17 139.06024:46 153.59073:24 156.07819:68 156.08676:130 157.08257:18 164.11008:17 170.10176:255 171.11588:45 172.10335:17 188.10387:42 200.99429:17 238.09177:97 5193 5089 5422 7148 5984 6191 9018 10735 10959 9207 8681 7482 2594 2354 2270 2906 2952 3565 2065 2552 2551 5953 5760 5466 1959 2480 2499 1533 1363 1728 3324 3403 3120 2762 3076 3086 12742 11016 11499 3054 3063 3297 7039 7464 7364 6764 7193 7786 1805 1861 1552 4085 4253 3470 4587 4098 4698 6162 5595 6534 6242 5881 5828 1723 1879 2043 1826 1885 57999 28131 30436 29949 43918 44385 46736 X318 318 Shoot_Pos_309 309 2.78 250.1483 Query-1054_AT_Root_Pos-504 2-Amino-10-(methylsulfinyl)decanoic acid 74.23376623 3.50245098 [M+H]+ 0.8133333 TRUE C11H23NO3S "Alkyl sulfoxides (-amine, -COOH)" XQXDGWSVFPAGGZ-DUXPYHPUNA-N CS(=O)CCC\C=C\C\C(S)=N\C(O)=O -1 -1 590.3889 717.1982 1000 UKNW06_460_S23_2_FDDAp 250.14883:5219 251.15218:813 252.15554:352 140.14555:20 141.14949:18 169.90376:27 186.0417:18 186.1313:28 189.12189:17 204.13651:52 204.14775:299 204.23384:17 231.95055:30 250.14603:194 1696 1372 1277 1701 1557 1506 5716 4436 5092 1576 1566 1650 78 76 77 5660 5456 5577 1204 1335 1136 5153 5325 5140 4446 4692 4947 1186 1017 1207 593 796 637 2747 2801 2680 3169 3706 3525 1159 1218 1310 1131 967 1023 1562 1632 1639 4977 4923 5049 1233 1182 1105 2529 2640 2749 4135 4679 3616 1118 1231 1078 2337 2251 2160 905 803 2528 297 5 1176 1308 3791 277 X226 226 Shoot_Pos_31 31 2.35 131.05 Query-95_NT_Root_Pos-80 C9H8O2 2.815136476 1.535182679 [M+H-H2O]+ 0.84 TRUE C9H8O2 NA NA NA -1 -1 878.1948 821.1479 666.6667 Ler_S11_2_FDDAp 131.04988:2075 132.05323:323 133.05659:96 103.05569:112 131.01099:19 851 964 921 874 965 1094 1220 1041 1333 889 850 805 847 965 912 1155 1080 1177 1258 1460 1349 1242 1354 1287 1840 1725 1820 1591 1639 1688 2233 2068 2090 1847 2075 1994 1224 982 1478 1682 1641 1635 1160 1249 1120 1643 1656 1397 1562 1447 1510 1232 1324 1323 1973 1900 1981 1531 1540 1385 2138 2269 1848 1761 1808 1648 1921 1883 35304 12708 13655 12295 30881 30176 30502 X322 322 Shoot_Pos_324 324 1.9 268.105 Query-1193_OS_LeafStem_Pos-584 Adenosine 37.34365325 6.678848283 [M+H]+ 0.7333333 TRUE C10H13N5O4 Purine nucleosides OIRDTQYFTABQOQ-UHFFFAOYNA-N OCC3OC(N2C=NC1=C(N=CN=C12)N)C(O)C3(O) -1 -1 865.6547 865.1087 666.6667 C24_S12_3_FDDAp 268.10522:7658 269.10857:1384 270.11193:195 119.03297:27 136.03304:17 136.04619:20 136.06221:777 137.05518:33 137.06631:37 140.08646:16 268.08765:26 268.10199:215 1120 906 836 944 1041 1049 378 429 414 1237 1392 1486 405 358 322 954 763 890 2084 2356 2008 2746 2832 2471 745 682 773 5153 5241 5584 2562 2652 2184 1420 1153 1442 8042 8040 7658 1341 1253 1430 5204 6126 5528 964 919 840 2198 2363 2559 1270 1471 1600 1806 1590 1865 12062 11474 11227 1545 1255 1513 2308 2192 2516 2513 2656 2314 2546 2758 2994 1189 1264 1325 X323 323 Shoot_Pos_329 329 3.1 277.1668 Query-1297_MT_RipePod_Pos-190 4-Hydroxycinnamoylagmatine 2223.5 9.762897914 [M+H]+ 0.68 TRUE C14H20N4O2 Coumaric acid and derivatives AKIHYQWCLCDMMI-UHFFFAOYSA-N O=C(C=CC1=CC=C(O)C=C1)NCCCCNC(=N)N -1 -1 814.8105 949.8467 833.3333 Tamm_2_S22_2_FDDAp 277.16745:17788 278.1708:5336 279.17416:553 55.03002:22 91.05345:58 91.05981:16 97.07214:60 114.10142:83 114.10719:118 115.08923:20 119.04552:47 119.05058:82 146.05348:18 147.04498:1160 148.0515:43 160.02103:16 165.07169:17 173.02208:24 174.0208:17 191.03943:18 217.12874:54 217.13809:27 218.10876:51 218.11938:20 235.14716:19 236.97823:25 258.98953:20 260.12363:20 260.13394:65 260.147:130 261.14545:18 261.15457:16 262.11856:18 262.1409:29 276.16534:17 277.073:18 277.08661:27 277.11963:56 277.13702:86 277.16669:1758 8823 8774 8424 363 280 539 2219 3904 2319 1076 1038 1028 164 171 107 3019 2825 4678 2981 2723 2307 7179 6677 6882 2468 2100 2548 2553 2609 1593 573 218 246 1776 1822 2032 967 1084 1105 747 639 700 5319 3097 4850 1668 1169 1864 5666 3277 4094 1937 2137 2147 22 7 9 69 44 59 1200 1256 1450 4144 3832 4338 13576 17788 611 451 566 453 1116 1043 1314 X324 324 Shoot_Pos_330 330 2.87 277.1672 Query-1296_MT_RipePod_Pos-189 4-Hydroxycinnamoylagmatine 3521 7.458914037 [M+H]+ 0.84 TRUE C14H20N4O2 Coumaric acid and derivatives AKIHYQWCLCDMMI-UHFFFAOYSA-N O=C(C=CC1=CC=C(O)C=C1)NCCCCNC(=N)N -1 -1 790.2378 819.2665 714.2857 T540_S21_1_FDDAp 277.16727:28131 278.17062:6130 279.17398:717 91.04766:16 91.05632:20 98.06246:16 114.09574:17 114.10526:60 119.04884:79 120.0535:30 131.12456:73 147.02682:62 147.03902:219 147.04616:808 148.03873:36 148.0507:25 195.11906:24 218.11887:34 219.10982:17 226.86081:20 235.14055:16 236.93907:16 247.04836:20 260.13501:164 260.14853:37 277.16721:1499 28514 30062 28872 4128 4055 4556 22384 22026 22951 3254 3868 4533 174 220 287 26391 23719 23191 13492 12700 12332 16821 17912 16378 8763 7700 8969 9120 8567 9273 2971 2975 3107 5095 4464 4823 6283 5781 5781 9631 9299 8814 25004 24729 23960 9294 9165 9949 24969 24896 25890 5551 6127 6074 18 24 24 1014 979 961 11667 12400 12623 28131 30296 30101 62817 58420 6215 4400 4573 3464 12278 12040 11660 X227 227 Shoot_Pos_34 34 1.93 132.1028 Query-101_OS_Root_Pos-94 Isoleucine 2.882236689 1.745617123 [M+H]+ 1 TRUE C6H13NO2 Isoleucine and derivatives AGPKZVBTJJNPAG-UHFFFAOYNA-N O=C(O)C(N)C(C)CC -1 -1 858.5808 874.5812 1000 Ler_S11_1_FDDAp 132.10284:16034 133.10619:1482 134.10955:88 86.0799:16 86.0988:957 87.0604:22 87.09243:23 87.10116:38 87.10815:25 121.07501:17 132.10146:168 8670 8988 8601 10856 10648 10331 13311 13614 13807 10802 10754 11023 10923 10823 10966 9572 9467 10522 9127 9627 8962 13726 13252 13665 11961 11960 12792 12263 13891 14203 22074 21059 18985 16034 16945 16209 14058 14743 14876 16576 18126 16221 13809 14267 14105 18622 19278 18947 14476 13363 13848 11757 11934 12328 17076 17920 18648 17162 19295 17803 23467 23736 24793 19566 21303 21045 18856 20078 1135 486 626 556 276 293 244 X327 327 Shoot_Pos_343 343 2.73 298.0979 Query-1539_AC_Bulb_Pos-907 5'-S-Methyl-5'-thioadenosine 3.092455621 1.496778043 [M+H]+ 1 TRUE C11H15N5O3S Thioadenosines WUUGFSXJNOTRMR-UHFFFAOYNA-N OC3C(O)C(OC3(N2C=NC=1C(=NC=NC=12)N))CSC -1 -1 793.22 677.5876 263.1579 Bla_1_S14_3_FDDAp 298.09695:5791 299.1003:1207 300.10366:456 109.02201:18 119.03577:18 136.0423:21 136.06364:434 145.03703:18 163.04083:22 298.0845:30 8380 8733 8650 9254 10026 9671 6870 7175 6869 6288 6590 7962 11268 10063 11484 8790 7762 8290 10938 10186 11168 7336 7274 6811 9387 8812 9330 8512 7373 7863 8813 10447 10540 8871 7819 8390 4713 4536 4489 8197 7672 7827 5044 5647 5791 6727 6273 6586 8159 8573 8727 6283 6066 7022 4355 4315 4055 10792 10103 9840 10117 9897 9968 8190 8321 8289 9570 8876 41882 29401 27780 28816 63145 57654 65132 X328 328 Shoot_Pos_352 352 3.29 307.1773 Query-1607_LE_LeafStem_Pos-898 N1-trans-Feruloylagmatine 766.8 26.44137931 [M+H]+ 0.05333333 TRUE C15H22N4O3 Ferulic acid and derivatives UBMDAKWARMURDL-UHFFFAOYSA-N O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N -1 -1 844.4958 878.7003 480 Tamm_2_S22_2_FDDAp 307.17773:3656 308.18108:501 309.18444:134 114.09866:45 117.03108:53 118.03239:26 134.03397:17 145.0197:16 145.03085:35 149.06921:38 176.98615:24 177.05264:93 177.06026:51 177.86116:16 178.05772:16 183.08107:17 247.14481:26 248.10635:39 251.08733:28 265.1376:16 290.15414:33 307.17175:261 362 291 342 10 43 28 265 304 391 124 76 75 10 32 29 523 381 435 368 230 258 638 533 728 198 92 127 145 144 129 56 36 50 187 208 267 163 163 196 122 130 87 983 914 995 79 131 71 570 621 471 89 121 132 12 11 4 21 28 15 278 264 242 997 1153 1290 3725 3656 530 785 741 727 997 998 1024 X329 329 Shoot_Pos_353 353 3.01 307.1775 Query-1608_LE_LeafStem_Pos-899 N1-trans-Feruloylagmatine 532.76 15.57777778 [M+H]+ 0.4266667 TRUE C15H22N4O3 Ferulic acid and derivatives UBMDAKWARMURDL-UHFFFAOYSA-N O=C(C=CC1=CC=C(O)C(OC)=C1)NCCCCNC(=N)N -1 -1 958.627 900.608 480 Tamm_2_S22_1_FDDAp 307.17664:12961 308.17999:2072 309.18335:263 114.09544:19 114.10266:75 115.08511:18 117.03331:35 131.12624:17 134.03888:31 145.03021:172 175.80922:16 177.05037:249 177.0591:241 178.06294:16 179.06371:17 248.13454:58 290.12054:32 290.1535:21 292.14902:20 307.14322:17 307.17377:709 1076 1108 1278 142 77 57 1639 1333 1432 254 262 265 60 51 60 2735 3071 2671 1455 1326 1318 969 1414 1260 953 869 942 448 417 457 278 170 212 1046 1042 1040 604 737 771 901 626 855 3712 3141 4068 639 770 801 1992 2505 2114 544 394 549 24 26 29 78 69 101 1284 1289 1285 6095 5823 5999 12961 13319 2304 1723 1637 1611 2595 2837 2568 X331 331 Shoot_Pos_355 355 1.53 308.0919 Query-1612_LE_LeafStem_Pos-904 Glutathione 64.21799308 2.588423989 [M+H]+ 0.1466667 TRUE C10H17N3O6S Sulfur & glutamate containing peptides RWSXRVCMGQZWBV-UHFFFAOYNA-N O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CS -1 -1 540.6946 646.6484 500 T540_S21_3_FDDAp 308.09213:6273 309.09548:809 310.09884:413 76.02092:41 84.04381:22 98.98885:22 116.01862:20 116.06933:17 130.04907:23 130.05708:25 142.03479:16 143.03951:21 162.01933:20 162.02946:19 179.04826:201 180.05417:20 215.04625:19 215.3559:27 233.06825:21 239.99792:30 273.05447:25 290.89661:20 291.03198:18 292.06845:16 308.08841:100 7170 6894 7888 5387 5276 5164 6355 6392 6095 1180 1183 1239 7916 8775 9006 3077 2762 3251 2642 3066 2825 420 449 467 7718 7486 8305 4928 4867 5190 15015 14991 15081 14050 14943 13497 9552 9475 9154 9698 9196 9717 2855 2724 2634 14148 13681 13799 10829 11024 10943 5054 4969 4948 346 304 288 2991 2808 3085 7843 7784 8062 6429 6247 6273 11108 10957 911 393 396 401 185 199 283 X332 332 Shoot_Pos_367 367 7.89 318.3009 Query-1697_ZM_Leaf_Pos-788 Phytosphingosine 3.120689655 1.773061224 [M+H]+ 0.5866666 TRUE C18H39NO3 Phytosphingosines AERBNCYCJBRYDG-UHFFFAOYNA-N OCC(N)C(O)C(O)CCCCCCCCCCCCCC -1 -1 605.761 879.9597 1000 Fei_0_S05_1_FDDAp 318.29926:1151 319.30261:296 320.30597:40 282.27304:33 300.29391:30 317.22025:28 318.29663:98 1263 1235 1108 996 955 1180 1167 1177 1212 1073 1062 1129 1338 1796 1794 1151 1155 1073 1130 1236 1092 1290 1345 1268 1603 1786 1658 1155 1202 1119 909 916 991 1968 1995 2172 1405 1346 1339 1331 1444 1361 1002 971 1293 1505 1549 1661 1132 1288 1161 1394 1225 1287 838 803 785 1319 1405 1358 1879 1643 1679 1180 1113 1219 695 749 3005 2684 2913 2932 2890 2872 3302 X333 333 Shoot_Pos_368 368 7.86 318.3036 Query-1697_ZM_Leaf_Pos-788 Phytosphingosine 3.034732272 1.73019802 [M+H]+ 0.2 TRUE C18H39NO3 Phytosphingosines AERBNCYCJBRYDG-UHFFFAOYNA-N OCC(N)C(O)C(O)CCCCCCCCCCCCCC -1 -1 850.9422 850.9429 1000 C24_S12_2_FDDAp 318.30807:1314 319.31142:164 320.31478:35 300.28436:18 318.29303:173 1017 1293 1050 1080 861 1180 1167 1107 1212 1034 1100 1022 1303 1796 1794 1122 1231 1092 1218 1240 1178 1031 1418 1161 1769 1786 1485 1155 1150 1119 909 916 960 2097 2002 2043 1431 1314 1325 1083 1455 1361 1139 891 1076 1592 1549 1862 1132 1175 1204 1384 1225 1287 697 803 848 1547 1498 1491 1879 1753 1457 1247 1150 1219 690 691 2045 1270 1070 1465 1940 1824 1942 X334 334 Shoot_Pos_376 376 2.11 325.114 Query-1741_AC_Bulb_Pos-1025 Melibiulose 51.62962963 13.94 [M+H-H2O]+ 0.02666667 TRUE C12H22O11 Disaccharide PVXPPJIGRGXGCY-UHFFFAOYNA-N OCC2OC(OCC1OC(O)(CO)C(O)C1(O))C(O)C(O)C2(O) MS/MS spectrum is matched but RT is different -1 -1 646.8661 431.9839 148.1481 RRS_7_S09_2_FDDAp 325.11459:1394 326.11794:498 327.1213:166 85.02785:103 91.03777:28 127.04207:20 127.17334:20 145.04221:22 145.05461:62 146.05676:28 163.06744:72 306.02646:20 58 59 70 388 255 439 291 187 187 72 97 125 47 43 41 89 61 87 84 45 83 227 195 306 40 35 62 1062 1394 1122 30 41 36 46 26 33 30 61 35 100 91 179 570 694 654 44 61 53 107 140 103 93 73 81 229 272 266 214 137 182 429 391 270 481 331 419 117 78 429 697 668 619 455 498 403 X336 336 Shoot_Pos_378 378 8.55 325.238 Query-1755_AT_LeafStem_Pos-582 C19H32O4 39.89545455 8.521359223 [M+H]+ 0.3733333 TRUE C19H32O4 NA NA NA -1 -1 593.2916 676.5473 466.6667 Sha_S04_1_FDDAp 325.23907:2036 326.24242:312 327.24578:57 71.05553:43 79.0553:50 109.1035:16 109.1071:39 121.09733:18 135.11734:21 146.10136:27 147.12071:36 149.13608:26 215.17949:36 228.92961:19 233.18839:66 234.19484:16 247.18718:17 307.22675:16 325.23322:86 825 715 799 1674 1310 1948 1084 1136 1030 8777 8635 8405 2036 2113 2308 1879 1826 1930 3813 3611 4084 4571 4331 4110 810 1010 942 1393 1410 1262 694 678 603 247 219 257 1144 1042 987 535 580 511 1423 1524 1223 285 235 350 483 572 595 674 644 634 609 691 634 3647 3102 3478 809 834 849 1036 1099 1176 623 760 100808 87991 86390 84939 148540 147338 141872 X338 338 Shoot_Pos_386 386 1.81 332.1347 Query-1807_ST_LeafStem_Pos-1203 C14H21NO8 5.916988417 2.984420643 [M+H]+ 0.4533333 TRUE C14H21NO8 NA NA NA -1 -1 795.9393 762.6188 461.5385 Ler_S11_2_FDDAp 332.13602:3065 333.13937:367 334.14273:200 108.05933:16 109.08485:19 124.08102:27 136.05913:16 152.071:21 152.07751:22 153.06685:16 314.05048:30 314.13077:21 332.12231:41 332.13339:172 2301 1978 2195 1063 842 1003 1047 1334 973 745 880 673 946 997 1074 691 645 633 1824 1729 1479 1085 1118 1063 2331 2432 2150 517 737 812 857 946 1146 3022 3065 2424 2281 1751 1706 627 670 647 968 904 983 1300 1037 1300 1353 2263 1865 568 743 600 520 528 540 1329 1287 1459 1047 771 868 853 807 692 762 836 1692 1073 1128 1000 2015 1091 1937 X228 228 Shoot_Pos_40 40 2.73 136.0628 Adenine; LC-ESI-QTOF; MS2; CE Adenine; LC-ESI-QTOF; MS2; CE 3.420745921 1.571199143 [M+H]+ 0.9733334 TRUE C5H5N5 6-aminopurines GFFGJBXGBJISGV-UHFFFAOYSA-N NC1=C2N=CN=C2NC=N1 MS/MS is matched (from public library) -1 -1 878.7099 878.7099 1000 T540_S21_1_FDDAp 136.06328:1997 137.06663:168 138.06999:33 119.03096:19 136.05177:25 136.05981:39 1749 1807 1868 2292 2414 2268 1572 1533 1462 1554 1471 1857 2512 2331 2612 2026 1791 1721 2622 2328 2735 1561 1694 1520 2113 2054 2178 1946 1552 1979 2270 2343 2611 1927 1817 1768 899 1033 857 1939 1631 1552 1159 1351 1316 1724 1410 1474 1954 1820 2166 1336 1377 1615 1120 1033 1048 2227 2111 2435 2389 2407 2418 1997 1775 1858 1928 2188 8915 6650 6171 6182 8559 9685 8080 X340 340 Shoot_Pos_409 409 8.54 353.2688 Query-1953_ZM_Leaf_Pos-873 Unknown 6.669683258 2.606542882 [M+H]+ 0.4933333 TRUE C21H36O4 NA NA NA -1 -1 640.9704 553.7267 160 Tamm_2_S22_2_FDDAp 353.27066:1181 354.27401:173 355.27737:0 109.10322:18 110.10533:23 119.08398:18 121.09801:27 147.1124:22 243.21765:27 254.86783:18 257.19168:19 261.21967:34 353.26254:59 515 446 460 794 914 841 516 491 554 2483 2454 2239 1042 964 1045 703 606 779 1231 1521 1651 1932 1467 1908 538 674 610 1347 1431 1386 1295 1212 1240 715 837 802 2530 2440 2641 989 1045 1051 1981 2082 1797 453 441 442 1194 1361 1443 773 820 678 836 933 941 2948 2740 2711 1408 1235 1377 1132 1353 1257 1115 1181 28150 20494 21165 20786 47408 46608 45984 X342 342 Shoot_Pos_411 411 8.73 353.2694 Query-1948_AC_Leaf_Pos-1392 NA 14.59887006 4.328308208 [M+H]+ 0.2666667 TRUE C20H36N2OS NA NA NA -1 -1 548.1174 711.0818 300 C24_S12_3_FDDAp 353.26883:1968 354.27218:466 355.27554:107 87.04543:20 93.06942:17 147.1136:18 163.14673:35 189.04221:17 196.95976:18 210.02611:31 261.22498:25 312.03555:38 335.24817:25 335.28772:20 353.26459:128 258 328 284 516 397 496 265 205 279 1827 1693 2041 518 567 529 426 456 383 1102 1174 1021 1349 1457 1329 317 349 279 1205 1217 1095 731 650 678 295 276 265 2117 2112 1968 449 495 526 1172 1422 1157 176 221 256 867 821 952 553 597 467 452 448 461 2571 2429 2584 531 525 468 860 878 998 631 661 5118 5891 5585 5594 9206 9087 9859 X346 346 Shoot_Pos_429 429 3.3 369.118 Query-2058_ZM_Leaf_Pos-924 C17H20O9 7.595063985 3.007238509 [M+H]+ 0.8133333 TRUE C17H20O9 NA NA NA -1 -1 895.5419 682.2433 428.5714 Br_0_S15_3_FDDAp 369.11694:1417 370.12029:285 371.12365:53 81.03513:26 91.06096:16 119.04858:35 130.06465:24 175.04793:29 207.06093:61 207.06793:114 207.07959:16 208.07014:16 351.10376:27 368.11267:19 369.09851:17 369.11612:80 1896 1769 6238 1844 1430 2551 2529 2763 2519 3718 2140 2023 5350 1093 5553 2066 2160 2352 3081 2725 8262 2583 3146 2904 2122 7495 8309 4966 4239 4609 3179 2303 2085 3656 2144 1727 2401 2695 2482 4744 1409 2462 3406 2543 3443 4369 1204 1417 2278 1762 1575 2268 2078 2643 2946 3456 2292 6502 5707 5505 5380 5857 4889 3426 3374 3187 5215 5250 1736 1480 1592 1711 2008 1864 1812 X230 230 Shoot_Pos_43 43 2.3 138.0561 4-Aminobenzoic acid; LC-ESI-QTOF; MS2; CE 4-Aminobenzoic acid; LC-ESI-QTOF; MS2; CE 12.17449664 4.199074074 [M+H]+ 0.09333333 TRUE C7H7NO2 Aminobenzoic acids ALYNCZNDIQEVRV-UHFFFAOYSA-N NC1=CC=C(C=C1)C(O)=O MS/MS is matched (from public library) -1 -1 937.1735 795.9858 666.6667 Ty_0_S24_2_FDDAp 138.05545:1717 139.0588:68 140.06216:126 94.06926:20 138.04543:38 960 972 918 546 583 510 422 357 409 345 364 470 269 371 373 447 410 377 932 956 788 501 465 469 972 926 984 467 512 562 1166 1074 1278 759 722 745 228 286 268 624 654 693 351 369 398 148 209 189 280 338 333 438 432 553 323 290 231 217 259 278 1018 1003 1073 359 306 380 206 225 3740 3291 3128 2532 2400 2057 2347 X349 349 Shoot_Pos_432 432 4.7 369.1193 Query-2057_ZM_Root_Pos-976 UNPD16811 20.54444444 4.610972569 [M+H]+ 0.02666667 TRUE C17H20O9 Sinapinic acid and derivatives NKISQZKBGVJCKA-UHFFFAOYNA-N O=C(OC(C(=O)OC)CC(=O)OC)C=CC1=CC(OC)=C(O)C(OC)=C1 MS/MS spectrum is matched but RT is different -1 -1 570.8864 707.9472 500 Cvi_0_S01_3_FDDAp 369.1192:1849 370.12255:473 371.12591:149 119.04872:19 152.40767:20 167.06787:20 175.0392:36 177.05408:17 207.05695:76 207.0648:95 207.08305:20 208.06464:16 224.06174:20 292.0845:17 339.08267:19 349.6879:19 369.10172:16 369.11633:28 210 276 334 1718 1827 1849 549 467 538 269 222 226 198 266 129 431 370 321 365 410 372 305 461 401 116 89 115 414 415 510 241 189 232 583 437 460 715 648 653 404 396 375 383 353 350 282 195 166 574 642 731 389 457 534 363 339 403 1115 882 1232 288 221 261 421 430 536 576 496 285 266 274 207 353 327 297 X354 354 Shoot_Pos_474 474 3.34 433.1132 Cyanidin-3-O-rhamnoside Cyanidin-3-O-rhamnoside 9.460818713 2.644328212 [M+H]+ Highly correlated with 553(0.95) 0.9466667 TRUE C21H21O10 Anthocyanidin-3-O-glycosides USWXMMRFOWNEOR-VWLKIGRWSA-O C[C@@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O -1 -1 896.0524 900.3972 500 Est_1_S10_2_FDDAp 433.11264:2418 434.11599:716 435.11935:151 229.04831:24 269.04111:18 287.05661:338 287.06763:192 288.0509:53 288.06192:50 289.0488:19 433.1041:145 2221 2647 2180 3955 3766 3059 3655 2806 3747 2185 1844 1887 954 854 1095 3373 3437 3951 2802 2567 2859 2042 1987 2088 2382 2312 1334 5986 6312 6084 2411 2418 2390 2311 2196 2734 4440 4901 3428 3278 2655 2799 3578 2195 2863 2791 2199 2433 4980 5095 4751 5080 5751 5474 2500 2463 1830 5924 5744 6332 4966 4816 4263 2573 1229 3559 3868 4083 562 2161 2089 2120 724 749 800 X355 355 Shoot_Pos_475 475 4.05 433.1135 Kaempferol-3-O-rhamnoside Kaempferol-3-O-rhamnoside 7.287182189 2.850069555 [M+H]+ 1 TRUE C21H20O10 Flavonoid-3-O-glycosides SOSLMHZOJATCCP-AEIZVZFYSA-N C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O -1 -1 937.6188 936.485 1000 Pna_17_S20_3_FDDAp 433.11374:28519 434.11709:10226 435.12045:1655 85.02325:31 103.25861:20 104.93142:20 105.03635:22 127.04908:18 129.05496:17 153.00589:22 153.01657:17 153.02449:44 159.08362:17 165.008:20 165.01965:22 175.03589:21 185.06056:18 203.02838:16 213.06244:17 214.05956:20 219.03481:23 243.55537:17 245.058:23 258.04587:24 260.06155:33 287.00488:16 287.02026:136 287.05402:5018 287.08276:36 287.15268:40 287.61993:18 288.05396:458 288.06851:295 288.4628:27 289.05414:102 290.06354:16 290.08029:21 309.65924:19 329.05655:22 398.09351:20 433.01361:16 433.05081:18 433.06839:52 433.10632:1017 20709 19378 18102 40261 44858 44755 21638 19409 19698 11933 11847 12087 7590 10413 9343 13001 10859 14722 22798 23552 23612 14044 15272 14343 16319 15633 16002 31470 35958 30590 19468 17405 14169 20672 17554 20638 13506 10925 10900 15239 14046 13193 15463 14721 13319 8907 10063 9248 29017 22592 27493 36438 37664 38613 19086 16997 19506 46114 33695 44616 32879 30244 28519 25479 27205 26223 23364 26391 863 2845 2850 3032 1140 845 929 X357 357 Shoot_Pos_477 477 4.13 433.1255 Query-2352_Kaempferol-7-O-rhamnoside Kaempferol-7-O-rhamnoside 15942 25.14511041 [M+H]+ 0.02666667 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 MS/MS spectrum is matched but RT is different -1 -1 924.7099 925.8408 1000 Ty_0_S24_2_FDDAp 433.12119:15942 434.12454:1128 435.1279:293 85.0239:17 99.04869:24 109.02609:31 111.00833:17 121.0268:113 122.03181:20 129.05743:30 133.02844:17 134.0188:45 137.03238:37 147.04358:21 147.05165:16 148.0535:23 153.01971:76 153.02771:36 164.1338:22 165.00797:16 165.01581:38 165.02296:71 166.0172:163 169.6131:20 177.03383:18 177.55994:30 182.75322:18 184.05077:17 193.01218:18 195.02785:17 197.03648:30 199.03494:20 202.06912:33 203.03839:19 213.04811:41 213.06453:69 214.07291:25 230.05655:38 245.04547:18 258.05304:52 259.06113:16 270.0502:25 271.04837:20 284.36816:19 287.00128:79 287.05405:7470 287.0986:20 287.13721:20 287.77979:18 288.01685:40 288.04541:438 288.05786:931 288.07614:263 289.0199:89 289.05194:151 289.07498:60 290.25427:25 291.19617:16 300.05466:17 301.15662:30 310.10492:17 329.05853:27 339.39407:22 353.06979:24 366.08209:18 433.06793:16 433.09738:461 433.11481:1414 1014 732 306 9398 578 2001 3131 294 610 320 1540 417 191 321 394 334 680 634 470 213 574 1224 684 526 4404 1957 635 1345 1413 214 2540 414 806 1171 2826 3247 562 735 400 514 690 393 192 429 1406 835 188 346 748 607 770 358 1100 1064 354 452 248 718 486 852 582 1024 1085 475 3100 0 727 330 627 420 473 432 337 324 337 X358 358 Shoot_Pos_493 493 10 454.2933 Query-2476_ZM_Seed_Pos-403 LysoPE(16:0/0:0) 6.486979167 3.428768066 [M+H]+ 0.8933333 TRUE C21H44NO7P LysoPE YVYMBNSKXOXSKW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC -1 -1 714.8458 643.888 333.3333 Col_0_S00_3_FDDAp 454.29047:1206 455.29382:201 456.29718:78 81.0713:18 282.27637:17 313.26376:36 313.28601:26 393.23352:21 436.26334:17 436.29669:18 454.28595:63 1082 1025 1206 1818 1922 1658 1003 1130 1262 4982 3833 4620 2770 2783 2119 1415 1363 1641 2665 2288 2216 1425 2210 1899 1396 1453 1388 1164 1209 1470 2281 1847 1939 1062 1641 1565 1247 1144 1226 1328 1521 1590 1105 1390 1293 1827 1546 1191 829 767 835 1156 950 841 1003 907 1096 2339 1366 2159 1638 2093 1357 1077 1248 1125 1408 1599 1423 2232 2009 1845 1804 1751 1797 X359 359 Shoot_Pos_501 501 8.82 476.2767 Query-2581_GU_Root_Pos-2499 NA 12.34743202 4.953939394 [M+H]+ 0.24 TRUE C30H37NO4 NA NA NA -1 -1 731.5916 705.6095 500 Bor_4_S06_3_FDDAp 476.27591:2124 477.27926:545 478.28262:224 119.08596:16 276.2081:27 324.29523:23 335.26678:40 336.24274:16 458.26492:17 476.2746:116 1006 1002 922 1411 1195 1708 1224 1331 1130 4087 3606 3637 2038 1805 2122 1535 1713 1607 1969 2221 2124 1476 1783 1504 825 852 885 655 552 494 699 775 684 421 471 514 448 406 330 437 596 479 826 617 721 400 587 571 429 341 546 863 727 630 350 528 441 1031 1166 1020 1049 1055 1003 674 725 825 612 781 256 360 483 386 367 549 522 X360 360 Shoot_Pos_504 504 9.26 478.2932 Query-2592_ZM_Root_Pos-1157 LysoPE 18:2 13.91567696 4.019554031 [M+H]+ 0.96 TRUE C23H44NO7P LysoPE DBHKHNGBVGWQJE-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC -1 -1 870.4006 864.3923 545.4546 Bor_4_S06_1_FDDAp 478.29221:8259 479.29556:2725 480.29892:359 107.09243:18 123.12744:24 124.01682:16 306.28772:40 320.27567:35 337.27103:879 338.27136:119 339.28232:38 397.01324:21 460.29489:18 478.27966:111 4597 4167 3474 5360 5908 1576 4153 4241 4289 10894 9460 11717 9308 8230 8835 5199 4913 5486 8259 8456 8485 2173 5808 5554 3161 3281 2915 1968 2095 1733 1356 1663 1824 1067 1270 1368 841 944 898 1440 1270 1425 2919 2321 3048 1440 1157 1448 1831 1688 1655 1393 1631 2663 1604 1661 2045 4930 4772 4633 3518 3719 3144 3332 3416 2993 1780 1816 1200 784 771 776 1559 1444 1565 X362 362 Shoot_Pos_510 510 10.05 496.3399 Query-2660_ZM_Seed_Pos-465 LysoPC 16:0 7.418719212 3.779603012 [M+H]+ 1 TRUE C24H50NO7P LysoPC ASWBNKHCZGQVJV-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC -1 -1 892.9839 900.5438 857.1429 Mib_22_S03_3_FDDAp 496.3403:16566 497.34365:4647 498.34701:857 60.08129:38 74.20174:16 86.09881:71 97.0986:17 104.1023:126 104.10894:150 105.09948:41 125.00117:33 136.93613:18 166.05995:30 181.0031:20 184.01379:19 184.07457:605 185.0742:20 279.23318:16 313.28098:22 314.26999:33 478.30084:20 478.3179:74 478.34824:92 479.35339:20 496.34009:1372 4347 4350 3657 6217 5334 7974 3924 3749 4030 15852 16001 16566 10394 9635 10344 4383 5258 5077 6890 6679 8606 6319 5539 5107 3884 4010 4095 4737 4882 4716 4077 5014 4572 3046 3432 2735 4148 4381 4472 3369 3563 3491 4929 4459 3952 4705 4178 4402 3047 2815 2920 4256 3458 3366 2490 2232 2475 8687 7430 8924 4913 3166 4476 2723 3362 2808 3660 4044 859 471 577 507 440 321 410 X363 363 Shoot_Pos_520 520 8.68 518.324 Query-2742_ST_LeafStem_Pos-1956 LysoPC 18:3 12.99509804 3.179800888 [M+H]+ 1 TRUE C26H48NO7P LysoPC MRTUWVDDQVMUCR-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC=CCC=CCC=CCCCCC -1 -1 925.5024 867.0207 466.6667 Bur_0_S02_2_FDDAp 518.32697:3995 519.33032:1091 520.33368:236 85.06373:20 86.09539:24 104.09617:21 104.10888:18 107.08672:36 184.07532:183 185.08261:29 457.68524:21 500.31119:37 501.30301:20 518.31976:341 12437 12277 11533 16642 16533 19332 14442 3995 15256 26510 3514 26034 25783 25077 25857 19298 17996 19149 22510 22338 23135 16807 16124 15934 9379 9783 9620 6143 6968 6286 3432 4241 3190 2983 2684 2527 2293 2039 2363 4594 4527 3696 10545 9768 9243 3325 3289 3541 5466 4978 5646 7587 6810 7971 4273 5967 6079 17119 15714 17003 10947 11401 10736 7299 8337 8434 5673 6259 1599 1005 1252 1153 884 940 967 X364 364 Shoot_Pos_521 521 8.86 518.3248 Query-2744_LE_Ripe_Pos-1628 LysoPC 18:3 10.88062284 4.732129421 [M+H]+ 0.92 TRUE C26H48NO7P LysoPC MRTUWVDDQVMUCR-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC=CCC=CCC=CCCCCC -1 -1 922.6087 944.6947 615.3846 Mib_22_S03_3_FDDAp 518.32404:12578 519.32739:2578 520.33075:541 85.05444:33 104.10579:196 104.11636:55 124.99564:31 163.00714:22 184.04153:16 184.07097:475 184.07866:300 185.07205:18 185.08093:16 185.09578:18 335.26028:20 345.4986:20 406.22916:17 472.18011:17 500.32516:63 500.35162:16 501.30399:24 501.32745:20 518.23187:25 518.32117:967 4151 4342 4217 6370 6640 7458 3692 4424 4560 11879 12523 12578 9064 9147 9266 5875 6280 6277 7702 8898 7638 5714 6210 5344 3152 3318 3621 1874 2173 2205 2097 2149 1779 1293 1520 1576 1370 1437 1155 1585 1521 1197 2579 2658 2588 1234 1342 1859 1656 1924 1786 3069 2931 2266 1634 1802 1872 5203 5439 5208 3542 4049 3300 2315 2306 2407 2165 1896 1450 1928 1764 1830 4497 4660 4957 X365 365 Shoot_Pos_524 524 9.5 520.3398 Query-2753_LE_Ripe_Pos-1647 LysoPC 18:2 16.99910794 4.905019305 [M+H]+ 0.92 TRUE C26H50NO7P LysoPC SPJFYYJXNPEZDW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC -1 -1 918.0496 923.6232 900 Mib_22_S03_1_FDDAp 520.33978:18542 521.34313:4629 522.34649:1021 86.09472:19 86.09863:22 87.09824:32 104.10785:421 105.1096:18 109.09347:16 125.00832:19 126.99964:16 166.06427:22 173.13309:19 184.06261:151 184.07394:585 185.0775:36 204.35722:32 324.81689:24 502.31949:43 502.33853:95 520.28839:16 520.3374:1517 6528 6753 6592 9879 10436 10098 5360 5041 4914 18542 17616 19056 13218 12962 13855 7683 7085 6092 12459 12243 12004 7796 8023 6316 4585 4096 4932 2758 2885 2231 2812 3021 2715 1856 2152 2192 2065 2092 2093 1739 1698 1671 1650 3885 3974 2834 2777 3085 2687 1120 2789 3060 3836 3467 2249 2483 1926 7962 8006 7704 4663 4566 4067 3110 2914 3441 3034 2599 1885 1566 1785 1983 4750 4338 4368 X366 366 Shoot_Pos_525 525 9.3 520.3401 Query-2754_LE_Ripe_Pos-1646 LysoPC 18:2 19.72772277 3.650753257 [M+H]+ 1 TRUE C26H50NO7P LysoPC SPJFYYJXNPEZDW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC -1 -1 921.6256 882.5451 727.2728 Sha_S04_2_FDDAp 520.34106:26579 521.34441:9406 522.34777:1523 81.0733:25 86.09819:33 87.09447:21 95.0847:35 98.98552:21 104.10657:18 107.08385:18 112.08582:16 125.00289:36 126.00204:30 166.06461:16 183.99498:29 184.02745:21 184.04343:17 184.07237:3368 185.06364:16 185.07979:206 186.08516:28 413.03574:44 473.20477:17 502.30521:48 502.33838:79 503.31815:24 518.31586:17 520.28668:27 520.33893:1328 16570 15223 15551 22500 23496 26413 15123 15698 15420 35044 35865 34555 28441 26579 27643 17582 18797 19431 27802 28617 28887 17916 17756 16849 11072 11412 9771 6715 6923 6017 4268 4848 4805 3412 3094 3235 2520 2734 2164 1817 3893 3352 10325 9824 10088 3748 3741 4271 6955 7167 5904 10157 8399 8948 5146 5375 4740 18907 16791 18961 12727 12095 11998 9451 9454 8638 5935 5847 927 729 772 725 862 918 930 X367 367 Shoot_Pos_528 528 10.25 522.3494 Query-2759_LE_Ripe_Pos-1662 LysoPC 18:1 24.15 5.767164179 [M+H]+ Highly correlated with 530(0.98) 0.04 TRUE C26H52NO7P LysoPC YAMUFBLWGFFICM-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC -1 -1 820.7529 886.4538 454.5455 Mib_22_S03_1_FDDAp 522.35083:1932 523.35418:484 524.35754:34 104.10825:72 147.12129:20 169.01163:17 184.06194:16 184.07129:98 193.16109:17 223.06554:29 339.24905:25 504.33447:18 521.40436:20 522.34753:300 920 634 613 889 1294 1214 383 374 424 1932 1771 1834 1061 1028 1098 882 875 891 1635 1485 1185 530 697 822 439 372 335 397 316 218 188 213 211 214 172 156 228 79 191 198 151 205 234 176 234 222 167 203 421 442 436 439 335 297 117 131 83 814 545 480 344 370 266 308 379 307 123 107 1019 1604 1550 1416 395 482 429 X368 368 Shoot_Pos_529 529 10.09 522.3563 Query-2760_ZM_Seed_Pos-510 LysoPC 18:1 27.20833333 5.67826087 [M+H]+ 0.4 TRUE C26H52NO7P LysoPC YAMUFBLWGFFICM-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC -1 -1 794.2784 820.2149 375 Bor_4_S06_2_FDDAp 522.35529:3715 523.35864:863 524.362:64 83.08876:17 104.1116:22 125.00008:37 130.31142:17 184.07513:590 185.07884:49 423.15759:38 504.35101:46 505.31155:17 519.51801:40 521.28656:16 522.32776:44 522.35364:346 1045 1514 1790 2407 2350 2239 1734 1583 872 2192 2925 3065 1640 1876 1921 2027 1949 1736 3918 3715 2690 1599 1703 1840 1316 627 811 484 582 674 143 308 330 337 328 343 195 225 257 193 252 205 459 497 606 299 292 238 577 690 629 642 727 648 337 300 304 1038 1179 1415 832 995 1076 877 1149 1094 332 252 4608 2298 2374 2175 2396 2104 2442 X369 369 Shoot_Pos_530 530 10.25 522.3574 Query-2759_LE_Ripe_Pos-1662 LysoPC 18:1 20.63829787 5.388888889 [M+H]+ Highly correlated with 528(0.98) 0.09333333 TRUE C26H52NO7P LysoPC YAMUFBLWGFFICM-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC -1 -1 817.7053 804.4523 545.4546 Bor_4_S06_3_FDDAp 522.35852:1492 523.36187:618 524.36523:73 104.10542:70 124.99766:18 184.07239:156 185.05824:20 215.621:19 504.34802:23 522.31177:46 522.33539:56 920 705 746 1165 1180 1330 446 472 526 1940 1566 1841 1186 1130 1123 819 870 981 1409 1464 1492 564 713 759 537 394 304 397 341 265 166 160 212 140 168 172 239 152 182 223 163 220 305 199 311 196 163 203 411 415 440 386 344 401 173 142 96 834 595 683 408 360 306 314 352 281 146 93 5807 6480 6183 6206 5387 5935 5859 X370 370 Shoot_Pos_548 548 4.05 579.1721 Kaempferol-3-O-rhamnoside-7-O-rhamnoside Kaempferol-3-O-rhamnoside-7-O-rhamnoside 28.62013295 2.999900458 [M+H]+ 1 TRUE C27H30O14 Flavonoid-7-O-glycosides PUPKKEQDLNREIM-KPQJDSDZSA-N C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O -1 -1 971.8622 958.4061 812.5 Mr_0_S19_3_FDDAp 579.16974:20303 580.17309:10559 581.17645:2378 71.0488:45 81.03392:21 85.02885:164 103.03167:21 109.02765:16 129.05406:198 129.06311:32 130.05858:108 147.06679:47 148.07721:25 165.94005:28 189.08041:20 235.59155:21 255.87192:30 286.3078:17 287.0246:33 287.05551:3181 287.39621:16 288.0401:56 288.05148:183 288.06604:231 288.9938:16 290.06104:48 291.04977:16 323.0473:19 384.45535:16 433.07559:75 433.11118:2113 433.18246:18 433.49866:17 434.11368:311 434.13647:64 435.12347:16 435.13589:19 436.06808:18 497.02277:16 579.12592:20 579.16425:434 11705 10667 10046 25132 24726 23331 12179 10915 11497 5567 5597 6011 4165 5818 4918 7204 6165 8592 11923 11546 12445 6818 7674 7114 9393 6726 9179 17011 18921 16990 8774 9421 7459 2749 10005 10868 6986 5598 5738 8204 7677 7386 8535 7556 6057 1052 5318 4521 16534 12828 16141 15911 20994 21244 9767 8757 10473 25304 20367 20303 18489 16157 16257 13681 13983 13531 13026 14437 3556 5039 4667 4850 5069 4991 6127 X235 235 Shoot_Pos_55 55 2.22 146.0641 Query-182_AT_LeafStem_Pos-69 5-Methylsufinylpentyl nitrile 81.84745763 6.782303371 [M+H]+ 0.1733333 TRUE C6H11NOS Alkyl sulfoxides (-nitrile) FGYQUFZANKOISC-UHFFFAOYNA-N N#CCCCCS(=O)C -1 -1 763.9651 766.4066 625 Est_1_S10_3_FDDAp 146.06407:9473 147.06742:1041 148.07078:748 59.70718:25 77.01878:16 82.05657:20 82.06589:17 87.02315:44 88.02451:23 98.06313:32 99.06464:23 119.05445:22 130.04636:23 146.04855:20 146.06335:231 8149 8561 8619 533 668 148 240 1020 697 1233 1202 1321 117 235 229 2269 2212 2174 1810 1403 1059 5811 6115 6057 1374 1380 1329 1707 1377 1758 9574 9175 9473 874 2437 2440 2998 2449 2897 765 313 842 2066 2227 2078 985 296 998 2235 2345 2067 433 533 455 1423 1549 1556 9168 8515 9658 1366 1385 1424 2235 1742 1837 1785 1514 681 1299 1249 1215 2247 2330 2175 X371 371 Shoot_Pos_553 553 3.34 595.166 Kaempferol-3-O-glucoside-7-O-rhamnoside Kaempferol-3-O-glucoside-7-O-rhamnoside 16.57263158 2.854242204 [M+H]+ Highly correlated with 474(0.95) 0.9466667 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 -1 956.7083 988.9319 1000 Pna_17_S20_1_FDDAp 595.16577:4881 596.16912:3691 597.17248:598 85.02654:26 198.25931:17 287.05765:812 288.04037:20 288.05438:99 289.07306:17 424.76459:28 433.09042:39 433.11298:263 434.10876:69 435.09137:17 595.16431:132 2005 2976 2614 2837 3597 2340 2831 2667 2726 1823 1491 1960 474 856 853 3077 3530 4309 2139 1449 2127 1737 1348 2076 2201 1750 1723 6494 4527 6259 2552 2034 2183 2430 2412 2813 4263 4865 1800 2675 2356 3041 3610 2643 2758 1408 1246 2240 5024 5148 4682 4857 5198 5595 1651 1998 1537 6228 5855 6672 4881 4272 4265 2100 2253 3355 3797 3598 927 1082 1327 1178 913 764 788 X372 372 Shoot_Pos_554 554 3.77 595.1671 Kaempferol-3-O-glucoside-7-O-rhamnoside Kaempferol-3-O-glucoside-7-O-rhamnoside 27.74131274 3.344193623 [M+H]+ 0.9733334 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 -1 944.9459 986.2482 1000 Pna_17_S20_2_FDDAp 595.16705:9534 596.1704:4505 597.17376:1060 85.02679:28 91.04087:19 97.02857:21 128.04305:19 133.01414:29 145.05516:18 207.09756:17 226.12932:24 241.04181:19 287.05719:1772 288.05923:181 289.05637:62 289.0809:41 291.60184:17 292.36716:16 309.50729:17 345.11041:16 353.06601:19 433.09036:64 433.10602:299 433.12201:428 434.06308:18 434.1188:145 434.7254:16 435.12473:49 464.07065:17 590.65186:31 594.09894:17 595.08179:16 595.15503:410 6036 6292 6519 3232 12416 14370 5380 8401 6186 3733 4297 4493 2036 2871 2484 1642 1861 2378 10818 12382 12152 2072 2871 2041 3518 3557 3000 4015 4665 3909 2530 1508 1966 3769 4076 4161 3391 2973 3109 5137 5030 4294 1818 1428 517 10775 9896 10119 3719 3269 3700 7614 7432 6980 5245 5136 4742 6572 6103 6205 11692 9534 10771 2740 2221 2901 9763 11884 4428 3395 3846 3750 5659 4456 4188 X236 236 Shoot_Pos_57 57 2.46 146.082 Query-183_AT_Root_Pos-68 6-Oxo-L-norleucine 1551.6 119.3538462 [M+H]+ Highly correlated with 357(1) 0.04 TRUE C6H11NO3 Alpha amino acids and derivatives GFXYTQPNNXGICT-UHFFFAOYNA-N O=CCCCC(N)C(=O)O -1 -1 628.9665 954.1899 1000 Kas_2_S17_2_FDDAp 146.08209:6796 147.08544:460 148.0888:117 82.06696:42 82.07383:27 89.94712:27 100.01875:16 100.07579:23 110.06339:32 128.06441:64 129.07532:18 146.0623:16 146.07643:71 111 119 96 14 19 22 506 344 538 561 514 475 9 17 18 79 66 74 82 106 65 59 56 61 12 4 11 13 43 32 43 33 24 20 26 34 207 247 218 44 10 15 840 807 846 178 156 180 232 246 205 7758 6796 7188 62 77 84 260 265 308 19 17 22 167 232 204 11 19 7306 6326 6015 6215 8147 7858 8876 X237 237 Shoot_Pos_58 58 3.49 147.045 p-Coumaric acid p-Coumaric acid 8.456896552 3.34241908 [M+H-H2O]+ May be [M+H-H2O]+ of Alignment ID: 102; 0.04 TRUE C9H8O3 Hydroxycinnamic acids NGSWKAQJJWESNS-ZZXKWVIFSA-N OC(=O)\C=C\C1=CC=C(O)C=C1 MS/MS is matched (from public library) -1 -1 653.1343 725.9897 750 Kas_2_S17_1_FDDAp 147.04439:1850 148.04774:466 149.0511:72 77.03911:18 91.05829:47 119.04916:66 120.04446:29 700 734 790 634 718 603 700 733 734 456 357 348 522 454 511 772 814 928 599 613 589 378 373 312 501 525 510 650 720 688 686 618 648 587 497 539 559 506 515 467 591 575 576 580 544 298 300 231 538 568 539 1850 1962 1616 480 550 554 941 934 978 799 665 763 606 476 601 697 741 207 269 301 285 219 162 237 X374 374 Shoot_Pos_586 586 3.34 741.2237 Kaempferol-3-O-robinoside-7-O-rhamnoside Kaempferol-3-O-robinoside-7-O-rhamnoside 9.982020548 2.698218005 [M+H]+ 0.92 TRUE C33H40O19 Flavonoid-7-O-glycosides PEFASEPMJYRQBW-HKWQTAEVSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O MS/MS spectrum is matched but RT is different -1 -1 936.1388 968.762 882.353 Ty_0_S24_3_FDDAp 741.22235:11659 742.2257:6865 743.22906:1767 75.04642:19 85.03138:33 127.01114:16 129.05215:63 129.06366:42 129.08817:22 131.57352:17 147.0491:20 149.06648:18 283.1716:16 286.96927:18 287.05362:1830 287.7749:20 287.96765:23 288.02991:19 288.05099:125 288.06464:142 289.06677:38 293.10562:22 294.32874:17 309.11783:46 331.30334:29 371.42755:29 374.81836:23 395.07019:16 433.03275:17 433.05502:18 433.07254:18 433.11142:1252 433.595:16 434.10492:156 434.13544:56 435.06961:24 435.12177:52 436.12119:16 449.12509:18 450.09775:24 477.98334:16 502.03809:17 579.17175:16 595.15704:377 595.1734:138 595.19714:63 596.10553:16 596.14844:34 596.19305:48 597.10529:16 598.17078:19 741.15839:17 741.216:498 3381 3730 3996 3403 5784 5415 5276 4484 5173 2946 2710 1906 1167 1447 1422 4897 4718 6505 3274 1567 3963 1383 2716 2650 3580 2950 2952 9416 8492 8965 3394 3361 2016 4198 2848 4052 6480 7278 6198 4695 3648 3938 5325 4194 4875 3507 1440 4202 7306 8160 5500 8473 8227 8067 2963 2976 2247 9261 3789 9972 6868 7268 6456 1392 4033 4321 5354 5655 1039 1131 1010 1091 1165 1441 1336 X375 375 Shoot_Pos_587 587 3.34 741.2368 Query-3254_AT_LeafStem_Pos-863 Robinin 760.5 5.94140625 [M+H]+ 0.05333333 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 -1 886.9152 816.5689 416.6667 Bor_4_S06_2_FDDAp 741.23138:2461 742.23473:2008 743.23809:239 79.05119:25 85.02299:16 129.04587:20 129.0515:36 287.03415:16 287.05786:496 287.07523:39 288.05566:127 315.10751:16 433.07712:17 433.09521:100 433.11575:186 434.11285:195 509.13901:18 576.18127:25 595.15912:45 595.20178:37 596.17609:39 596.20508:44 597.16541:16 741.19299:56 741.22253:74 854 594 532 1310 213 919 231 439 254 424 1050 1522 750 516 358 275 461 768 502 2461 1398 1575 1386 67 998 285 1652 4563 945 457 485 1569 915 624 756 605 115 373 2747 864 470 651 3646 1055 2038 1469 1487 481 976 322 1365 192 639 772 672 527 1529 1209 2446 8 313 313 856 1931 864 883 15 972 560 362 235 270 1093 921 1061 X376 376 Shoot_Pos_594 594 3.53 757.2184 Query-3282_ST_LeafStem_Pos-2509 Kaempferol 3-gentiobioside 7-rhamnoside 1203.636364 5.188087774 [M]+ 0.5866666 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 -1 -1 630.7975 776.8954 523.8096 Mr_0_S19_3_FDDAp 757.21918:12563 758.22253:7661 759.22589:2170 85.02968:40 97.02706:35 145.04877:160 146.05124:16 147.05493:18 147.06425:22 163.06648:49 245.97148:27 286.87555:33 287.021:16 287.05753:2329 288.05569:381 289.05994:23 291.04956:16 304.0397:20 332.13367:30 353.07901:18 368.13583:25 379.46674:18 383.07715:26 386.13779:17 432.76395:22 433.11353:1562 433.65604:16 434.08783:18 434.11005:282 434.13553:33 434.43204:16 435.03781:17 435.09293:17 435.10922:21 435.12708:36 436.0965:16 441.02472:16 449.11386:34 472.54291:22 479.52194:27 480.61877:20 595.1731:97 596.1546:37 596.17444:87 597.16687:16 611.08807:16 611.14874:16 615.44598:17 637.29645:26 645.0249:24 663.21826:17 757.10504:16 757.21436:764 168 194 157 29 36 79 1468 1508 1575 149 92 115 2362 2552 2633 5870 6278 3914 152 160 131 3392 3278 2367 5820 5456 6480 6672 5660 6876 3601 2938 5104 2541 2132 2954 7513 7411 5144 29 57 10 3529 4385 3840 167 100 173 7223 9356 7224 3753 4094 3502 72 124 85 12171 13240 12563 180 16 163 9325 10391 10575 91 146 6945 10711 13186 10854 8204 7837 10710 X239 239 Shoot_Pos_66 66 2.35 149.0609 Tropic acid Tropic acid 3.072261072 1.788331072 [M+H-H2O]+ 0.1066667 TRUE C9H10O3 Beta hydroxy acids and derivatives JACRWUWPXAESPB-UHFFFAOYNA-N OCC(C(O)=O)C1=CC=CC=C1 MS/MS is matched (from public library) -1 -1 800.0438 828.072 444.4445 Est_1_S10_2_FDDAp 149.05977:1151 150.06312:188 151.06648:0 91.1786:37 91.23195:47 103.04884:34 103.05228:75 103.05763:49 107.05099:58 121.04839:18 131.04961:100 525 513 484 522 524 559 702 613 701 511 428 472 485 462 456 583 589 589 657 737 643 672 669 646 816 830 750 737 838 855 1318 1151 1118 1031 1033 1011 741 676 700 817 798 845 605 528 525 970 776 781 634 707 743 666 659 541 940 939 1034 599 857 835 1064 903 1072 745 709 911 852 916 7492 16456 16943 16044 8488 8191 7323 X213 213 Shoot_Pos_7 7 1.93 116.0715 Query-48_OS_Root_Pos-36 C5H9NO2 21.61 5.322660099 [M+H]+ 0.04 TRUE C5H9NO2 NA NA NA -1 -1 858.1713 858.1711 1000 Tsu_0_S08_1_FDDAp 116.07195:2071 117.0753:185 118.07866:413 70.06503:17 70.06952:29 116.06996:92 181 172 185 374 376 263 366 319 336 222 182 244 149 99 164 974 810 903 1021 1128 1072 305 293 251 2071 1985 2161 700 730 694 389 415 421 796 972 878 322 288 286 377 337 338 544 541 571 732 823 793 754 617 608 376 371 316 393 369 406 444 445 429 546 522 614 739 557 558 426 442 279 2590 2715 2560 690 848 861 X243 243 Shoot_Pos_73 73 2.41 158.082 Query-280_GG_LeafStem_Pos-182 N-Acetylproline 3.676497696 1.9659931 [M+H]+ 1 TRUE C7H11NO3 Proline and derivatives GNMSLDIYJOSUSW-UHFFFAOYNA-N O=C(O)C1N(C(=O)C)CCC1 -1 -1 733.9418 826.8227 600 Sha_S04_2_FDDAp 158.08235:2327 159.0857:261 160.08906:46 97.964:17 112.07719:103 113.08025:25 116.92225:19 117.93565:17 158.04431:47 2042 1855 1773 1621 1608 1579 1566 1931 1559 1559 1555 1589 2630 2327 2283 2250 2385 2379 2050 1931 2053 1146 1084 1325 2511 2334 2524 2404 2238 2230 2215 2733 2629 2961 2779 2619 1337 1450 1147 2125 2165 2220 1631 1760 1520 2046 1973 2360 1623 1786 1707 2029 1712 1793 1963 1581 1520 3098 3194 3285 3956 3967 3989 1735 1789 1804 1620 1462 503 1669 1910 1451 731 1018 959 X245 245 Shoot_Pos_85 85 5.29 160.0764 6-Methoxyquinoline 6-Methoxyquinoline 10.34313725 3.568207441 [M+H]+ 0.3333333 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 647.9812 916.0897 1000 Est_1_S10_2_FDDAp 160.07535:1272 161.0787:174 162.08206:18 96.96126:25 117.06133:44 129.05484:16 145.0511:61 146.05429:18 158.15666:18 160.07426:63 924 932 954 607 483 601 505 534 573 1136 1092 778 308 305 326 1321 1409 1361 591 487 479 657 737 715 403 469 524 1785 2010 1714 1329 1272 1342 384 396 460 705 591 597 806 850 898 1686 1690 1653 405 534 432 1032 1087 965 901 879 856 2479 2519 2716 2853 3165 3142 938 887 837 1192 1281 1010 638 778 2894 3065 3362 3093 2721 2664 2654 X247 247 Shoot_Pos_87 87 4.18 160.0766 6-Methoxyquinoline 6-Methoxyquinoline 3.911864407 2.005212858 [M+H]+ 1 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 766.3401 939.0592 1000 Got_7_S16_2_FDDAp 160.07652:3337 161.07987:649 162.08323:98 115.05434:16 117.05318:119 117.05766:64 118.12107:16 128.04871:16 129.05788:21 131.08908:32 143.08153:21 145.04576:37 145.05566:64 160.07463:209 5146 5400 5282 4112 4186 4740 6524 5189 6349 6467 7250 7480 3867 3268 3543 8041 7564 9167 3628 3695 4129 4699 4438 4389 4443 5132 4796 5712 5523 5500 4212 4647 4278 3405 3226 3156 3087 2359 2735 4619 3846 4489 4328 5154 4558 2693 2708 2686 3702 3337 3261 6261 6198 5706 8192 9232 8710 5269 5159 5532 6010 4942 4604 3898 3896 3296 4238 4920 186 20 9 8 4 5 12 X248 248 Shoot_Pos_93 93 3.8 162.0558 Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE 13.70125786 3.24906786 [M+H]+ 0.6133333 TRUE C9H7NO2 Indolecarboxylic acids and derivatives KMAKOBLIOCQGJP-UHFFFAOYSA-N OC(=O)C1=CNC2=CC=CC=C12 MS/MS is matched (from public library) -1 -1 985.5747 939.2844 714.2857 Kas_2_S17_2_FDDAp 162.05615:2388 163.0595:391 164.06286:82 116.04678:22 117.0555:17 118.06268:16 118.06924:51 144.03403:20 144.04373:64 162.05563:78 1411 1321 1302 886 1054 685 2363 2093 2340 1866 1867 1436 792 864 864 2266 2418 1990 586 777 686 1869 1718 1553 1341 1979 1733 661 565 614 420 831 642 731 857 653 3886 4341 4357 1166 964 881 1886 2181 2091 1748 1995 1866 1696 1996 1960 2078 2388 1856 888 967 1056 1538 1383 1596 1139 1123 1555 2126 2214 2157 964 733 8283 931 916 848 291 232 224 X249 249 Shoot_Pos_96 96 2.96 163.0764 Query-317_AT_Root_Pos-126 Methyl cinnamate 22.96666667 2.629770992 [M+H-H2O]+ 0.1466667 TRUE C10H10O2 Cinnamic acid and derivatives CCRCUPLGCSFEDV-UHFFFAOYSA-N O=C(OC)C=CC1=CC=CC=C1 -1 -1 951.0455 690.577 400 Bor_4_S06_3_FDDAp 163.07448:1044 164.07783:227 165.08119:122 103.05472:37 131.05061:73 131.05698:21 1278 1098 1235 781 762 855 812 1122 1378 505 455 534 98 86 59 572 530 711 974 1144 1044 855 1023 886 575 594 508 848 1087 825 391 278 252 246 364 307 642 408 490 328 395 339 346 338 413 327 358 317 515 439 461 1187 1056 750 337 307 306 980 837 953 697 586 582 634 550 609 303 193 2255 1602 1371 1486 1876 1968 2007 AA10010 10010 Shoot_Pos_17_AA 17 0.97 116.0714 Proline [M+H]+ 1 TRUE No record No record No record No record -1 -1 -1 -1 -1 Lov_5_S18_3_FDDAp 116.07049:38464 117.07384:5013 118.0772:544 70.05727:77 70.0656:763 70.20267:26 71.06435:18 71.07098:49 98.05819:17 115.95821:19 116.0414:18 116.04642:19 116.07098:2295 116.13247:27 9563 11421 9147 18246 18620 18996 33122 34696 31706 16513 16614 17177 3361 3267 3302 26964 28290 27743 18484 19435 19840 20929 21443 20798 32655 33767 33524 42302 39504 39756 37331 37100 37346 15744 16104 15360 26553 25706 27615 29195 28104 31107 58546 59873 68757 34048 35130 35683 11910 11689 11621 24508 24445 24821 38248 41546 38464 22471 22701 22233 49950 48320 49714 49416 48560 51217 23827 25694 24420 25996 26517 27924 33662 33138 36996 AA10011 10011 Shoot_Pos_27_AA 27 1.26 118.087 Valine [M+H]+ 0.8933333 TRUE No record No record No record No record -1 -1 -1 -1 -1 Col_0_S00_3_FDDAp 118.08591:1210 119.08926:87 120.09262:0 72.08394:17 74.02513:17 85.04634:19 116.07079:19 1160 1184 1210 1237 1240 1161 1172 1315 1340 1144 1110 1371 1572 1463 1571 1130 1335 1215 1508 1230 1230 1499 1308 1435 1245 1339 1367 1448 1404 1501 2036 1976 2072 1748 1761 1636 1231 1310 1344 1562 1901 1856 1274 1265 1254 1484 1522 1362 1405 1280 1389 1428 1493 1513 1645 1816 1792 2674 2543 2428 2267 2353 2278 1968 2005 2057 2212 2261 1930 1688 1562 1755 1939 1822 2020 AA10012 10012 Shoot_Pos_63_AA 63 0.91 133.0614 Asparagine [M+H]+ 0.24 TRUE No record No record No record No record -1 -1 -1 -1 -1 Mib_22_S03_3_FDDAp 133.06204:1586 134.06539:235 135.06875:20 85.04949:40 133.0598:19 1049 1272 1102 1069 885 992 753 718 683 1214 1170 1586 821 955 949 550 778 658 798 744 830 1182 1189 1652 725 720 667 672 966 696 984 912 1053 585 695 640 810 659 753 630 591 1115 990 963 1122 589 626 667 1356 1277 1145 1289 1205 1065 1652 1117 1329 1319 1247 1202 921 932 867 929 932 1166 961 1280 806 720 743 800 533 513 589 AA10013 10013 Shoot_Pos_85_AA 85 0.94 147.0773 Glutamine [M+H]+ 1 TRUE No record No record No record No record -1 -1 -1 -1 -1 Lov_5_S18_3_FDDAp 147.07695:10858 148.0803:2189 149.08366:292 55.01331:20 84.0307:23 84.03906:204 84.04657:471 85.04671:29 101.06943:73 102.05511:126 130.04996:857 130.56371:22 130.77435:17 131.0349:29 131.05759:73 147.06454:23 147.07635:149 15119 17395 16762 14759 13739 14591 9475 9399 9221 9170 8917 9765 3906 3929 4042 9595 18778 9931 9092 9968 9721 14987 15651 21462 13065 12337 12245 6419 10337 5645 8000 8077 7974 8382 8427 8393 16776 14562 15235 5052 4801 8885 11971 13597 17737 6381 6662 6574 21871 21683 21520 11688 12100 9781 15604 9612 10858 15186 15002 15895 10146 10255 10387 20084 19514 23798 9193 16119 8863 7953 7333 8406 8768 7956 8012 AA10014 10014 Shoot_Pos_88_AA 88 0.92 148.0612 Glutamic acid [M+H]+ 1 TRUE No record No record No record No record -1 -1 -1 -1 -1 RRS_10_S13_2_FDDAp 148.06093:2855 149.06428:296 150.06764:121 84.04362:137 84.05463:23 102.05103:36 102.05976:33 130.05075:207 145.93642:20 148.06201:125 2507 2614 2652 1952 2455 2460 2338 2794 2449 2279 3549 2507 2707 2559 1906 3086 3591 2198 3044 3049 2944 2005 1852 1724 2150 1836 2035 2503 2302 3439 3330 3141 2986 2631 1891 2456 2189 1926 2062 2672 2855 2984 1830 1663 1395 1884 1862 2080 2119 1928 2177 2013 2025 2139 1753 2030 1998 3045 2075 2696 2345 2837 3103 2661 2622 3176 2732 1758 2629 1890 1809 2221 2578 3058 3451 AA10015 10015 Shoot_Pos_91_AA 91 1.44 150.0592 Methionine [M+H]+ 0.5333334 TRUE No record No record No record No record -1 -1 -1 -1 -1 Cvi_0_S01_2_FDDAp 150.05841:1296 151.06176:119 152.06512:76 102.05439:43 104.05305:48 133.03011:76 150.03885:18 976 906 1013 1275 1296 1267 1084 1056 1019 1105 1273 1106 1459 1417 1450 828 864 841 1071 1165 1179 1062 1079 1047 990 1044 1072 1165 1426 1202 1096 1082 1107 1482 1279 1521 927 944 930 1068 1074 1091 597 562 598 732 798 742 1049 1196 1202 979 933 1012 370 447 403 1627 1715 1657 1320 1388 1246 797 841 904 1445 1194 1353 1033 849 992 1561 1499 1519 AA10016 10016 Shoot_Pos_126_AA 126 0.88 175.12 Arginine [M+H]+ 0.9466667 TRUE No record No record No record No record -1 -1 -1 -1 -1 Mr_0_S19_1_FDDAp 175.11937:20564 176.12272:4928 177.12608:421 60.05357:22 61.05326:35 70.03778:18 70.0664:349 72.02824:26 72.11684:16 73.0827:17 96.18647:16 112.08634:82 112.09238:26 115.08263:27 116.07086:545 130.08653:42 130.10042:103 131.10188:39 131.12984:38 135.85312:33 140.08817:40 141.06844:16 147.08057:16 157.10384:45 157.11411:50 158.08154:21 158.09407:252 159.09872:23 175.10022:30 175.11913:2308 22109 25987 23500 24865 23650 21451 27393 25115 38966 41858 26821 45769 9438 13429 22697 21111 29385 46840 24142 17183 21495 17196 24562 30292 13380 25129 24653 22058 21514 8043 23503 21571 43830 15742 33585 14161 16247 20496 17074 8442 8891 19099 25577 29880 29651 25127 24780 22015 26686 23871 30545 23443 24868 21780 70125 72695 71244 20564 36799 19308 23337 19363 20515 23728 24083 11654 43900 73972 52105 16740 24868 15468 16775 7749 9360 X588 588 Root_Pos_118 118 2.95 158.0819 Query-281_LE_FruitGreen_Pos-180 C7H11NO3 50.72881356 5.811650485 [M+H]+ 0.24 TRUE C7H11NO3 NA NA NA -1 -1 787.6391 848.6901 666.6667 Ts_1_R07_3_FDDAp 158.08212:1946 159.08547:95 160.08883:23 72.08022:30 72.08888:35 96.96147:16 116.92432:16 125.02219:20 140.07628:63 158.07526:52 568 521 523 136 163 148 513 570 566 583 646 687 416 544 515 172 114 86 80 78 62 1972 1716 1946 68 159 122 457 549 472 252 223 234 80 58 103 298 375 258 1204 1145 1183 714 595 576 2931 2993 2819 335 312 391 307 336 341 843 954 876 318 330 353 1198 1071 1233 893 583 596 1325 1608 1013 1104 1113 1140 1615 1527 1491 X589 589 Root_Pos_126 126 5.88 160.0761 6-Methoxyquinoline 6-Methoxyquinoline 2.666933547 1.596070915 [M+H]+ 0.1866667 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 819.8093 890.1871 1000 Est_1_R10_1_FDDAp 160.07645:2641 161.0798:118 162.08316:0 117.05523:48 132.08479:21 145.04892:24 160.07622:145 1437 1445 2440 1369 1624 1472 3141 3058 2862 1902 2295 1996 2042 2969 3070 2262 2135 2334 3251 2572 3080 1438 1556 1611 2362 2649 2731 2433 2092 1973 2641 2335 2699 1713 1458 1479 1274 1248 1313 2640 2612 2296 1734 1598 2337 1817 2849 1894 1291 1296 1435 2078 1966 2023 3331 2774 2668 2199 1793 1893 1731 1823 1850 2151 2109 1860 2143 2087 283 197 274 289 617 458 425 X590 590 Root_Pos_128 128 7.43 160.0764 6-Methoxyquinoline 6-Methoxyquinoline 3.090538336 1.770560748 [M+H]+ 0.6533333 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 822.2029 929.3243 1000 Ts_1_R07_3_FDDAp 160.07448:1525 161.07783:156 162.08119:82 93.06947:21 117.05624:79 128.0504:16 145.05313:30 160.07288:107 1600 1457 1567 1307 1305 1291 2110 2346 2214 2514 2463 2511 2346 2220 2326 2453 2499 2639 2758 2633 2735 1518 1469 1525 2651 2713 2606 2157 2176 2305 2727 2663 2625 1565 1631 1837 1246 1225 1262 3400 3450 3398 1926 2015 1981 2429 2435 2538 1791 1885 1759 1785 1655 1723 3650 3789 3440 1635 1793 1801 2097 2069 2050 1774 1895 2011 2717 2470 19759 6623 5111 4411 18978 19650 18785 X591 591 Root_Pos_129 129 7.28 160.0765 6-Methoxyquinoline 6-Methoxyquinoline 3.856015779 1.809626658 [M+H]+ 0.9866667 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 843.2318 933.04 1000 Ty_0_R24_1_FDDAp 160.07553:3773 161.07888:410 162.08224:32 97.97328:22 117.05862:182 118.06009:16 132.08519:18 145.05202:94 160.06696:61 160.07529:98 2829 2560 2756 3106 3279 3332 2037 2104 1911 2788 2449 3536 3241 3706 3251 2777 3186 2656 3379 3260 3212 2535 2372 2461 5274 4645 4756 2896 3505 3158 3961 5091 4665 3489 3592 4153 3100 2928 3117 3363 3486 3445 1738 1995 1779 4824 4693 4396 2908 3157 2625 2646 2676 2640 3817 3953 4043 1598 1520 1625 3767 3438 3506 1816 1752 1851 5634 5542 680 406 319 380 366 441 368 X592 592 Root_Pos_130 130 5.21 160.0766 6-Methoxyquinoline 6-Methoxyquinoline 3.428979981 1.860356866 [M+H]+ 0.8133333 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 791.2197 931.4849 1000 Mib_22_R03_2_FDDAp 160.07649:5984 161.07984:725 162.0832:122 102.05279:41 117.05716:172 117.93022:16 128.05206:67 129.05431:24 145.0517:114 145.0592:41 145.07602:30 160.07553:332 2827 2809 2636 2315 2219 2306 5436 5422 5312 6310 5984 6050 4505 4628 4761 4488 4478 4356 3889 3827 4238 3867 3840 3564 5029 5189 4867 4617 5197 4344 3896 3642 4014 2778 2823 3113 2097 2288 2622 6941 6651 7194 2949 3160 2944 3328 3480 3008 3635 3841 3760 4344 4135 4070 5954 5738 5814 3848 3721 3878 3535 3814 3430 3578 3874 3803 5425 5085 1745 858 770 798 932 1026 1064 X593 593 Root_Pos_131 131 5.99 160.0766 6-Methoxyquinoline 6-Methoxyquinoline 3.829463571 2.01814346 [M+H]+ 0.7866667 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 701.4111 878.4564 1000 Br_0_R15_2_FDDAp 160.077:2849 161.08035:313 162.08371:80 54.54781:16 70.02769:17 115.64904:16 117.0553:26 118.04443:24 130.06346:16 145.05531:73 160.07333:133 2345 2248 2440 1465 1624 1417 3141 2563 2672 1986 2097 2069 3031 3032 3070 2604 2608 2732 3251 3209 3080 1463 1556 1611 4783 4669 4717 2433 2595 2757 3260 3197 3300 1713 1642 1695 1274 1248 1313 2640 2612 2706 1961 2196 2337 2593 2849 2840 1794 1919 1794 2078 2102 2024 3331 3752 3326 1867 1953 1998 1910 1932 1962 2151 2109 2370 3647 3681 1778 3894 3618 3920 2521 2066 2344 X597 597 Root_Pos_136 136 6.83 160.0767 6-Methoxyquinoline 6-Methoxyquinoline 2.924111431 1.83373494 [M+H]+ 0.4133333 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 782.2255 892.6476 1000 Bor_4_R06_1_FDDAp 160.0771:3019 161.08045:341 162.08381:21 91.05967:28 117.05399:20 117.06225:52 145.0659:30 160.06842:33 1040 1110 1256 1314 1295 1382 2998 3044 3031 1674 1829 1808 1350 1315 1342 1893 1851 1886 3019 2988 2998 1321 1138 1206 2036 2721 2751 1633 2199 2095 2249 2448 2567 1500 1361 1494 1373 1422 1615 3007 2830 2614 1262 1243 1282 1660 1625 1798 1275 1222 1282 1309 1288 1293 2589 2287 2474 1378 1313 1353 1624 1694 1460 1775 1973 1827 1849 2162 5134 4838 4944 4808 4691 4641 4539 X598 598 Root_Pos_137 137 5.65 160.0767 6-Methoxyquinoline 6-Methoxyquinoline 3.007703281 1.667774086 [M+H]+ 1 TRUE C10H9NO Quinolines and derivatives HFDLDPJYCIEXJP-UHFFFAOYSA-N COC1=CC=C2N=CC=CC2=C1 MS/MS is matched (from public library) -1 -1 839.1342 934.6057 1000 Mr_0_R19_3_FDDAp 160.07629:5179 161.07964:418 162.083:68 117.05426:72 117.05927:71 121.06905:30 128.04538:16 131.04735:23 145.04471:57 145.0573:42 145.06371:42 160.07544:245 4768 4924 4480 5984 5903 6201 7051 7255 7192 6138 6321 5910 7432 7758 7995 5399 5703 5862 10142 10312 10542 4159 4281 4517 7825 8078 7965 5777 6081 5427 7492 7424 7560 6074 6496 6458 3541 3504 3726 9026 9635 8535 5182 5323 5411 5465 5627 5476 4211 4113 4566 6645 6700 6781 6985 5899 6679 5402 5405 5179 5028 5643 4962 6399 7530 7143 6458 6990 5399 2433 2557 2318 6332 6594 6182 X599 599 Root_Pos_144 144 3.41 161.0605 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE 6-Methylcoumarin; LC-ESI-QTOF; MS2; [M+H]+; CE 4.514979757 2.006838222 [M+H]+ 0.72 TRUE C10H8O2 Coumarins and derivatives FXFYOPQLGGEACP-UHFFFAOYSA-N CC1=CC2=C(OC(=O)C=C2)C=C1 MS/MS is matched (from public library) -1 -1 658.426 787.9492 888.8889 Pna_17_R20_3_FDDAp 161.06018:10200 162.06353:2248 163.06689:1033 77.04308:21 79.05642:19 89.03641:18 90.03506:17 103.05025:16 103.05656:19 105.03758:23 105.06072:56 105.07031:394 106.0717:64 115.04869:75 115.05775:62 116.05833:16 117.06126:16 118.04241:92 119.0469:28 119.05471:42 121.06843:27 131.04491:31 132.05609:42 133.04953:51 133.06079:154 133.07059:98 134.056:16 135.06454:53 141.12405:22 161.02859:23 161.05986:499 2469 3342 2820 7257 7535 7049 6119 5388 4873 11152 10620 10019 5229 4793 4283 3977 4027 4515 9221 8634 8242 6805 6498 5621 7372 7711 7327 6610 7477 7157 5662 5849 6146 7792 7192 7394 4611 4040 3948 4242 5034 4522 8988 7687 8952 5557 5343 5579 5331 4942 5293 2936 2941 2850 7995 9490 8155 5002 5131 5293 9923 10988 10200 4966 6727 7126 4266 4522 1247 896 808 992 1565 1236 1407 X600 600 Root_Pos_145 145 3.6 161.0606 "2,3-Dihydroxynaphthalene" "2,3-Dihydroxynaphthalene" 6.480769231 1.763474621 [M+H]+ 0.04 TRUE C10H8O2 Naphthols and derivatives JRNGUTKWMSBIBF-UHFFFAOYSA-N OC1=CC2=CC=CC=C2C=C1O MS/MS is matched (from public library) -1 -1 716.049 673.2529 500 Mib_22_R03_1_FDDAp 161.05974:2890 162.06309:591 163.06645:251 91.05637:17 105.07347:105 115.05467:16 115.06013:24 130.06287:40 132.07982:21 133.06268:22 133.07162:26 133.08365:17 145.0526:17 160.08412:18 161.0545:56 1461 1325 1494 1955 2634 2776 2359 2099 2388 2890 3370 3054 519 551 546 2024 1925 1993 1769 1486 1797 1167 730 1219 2177 2046 2642 2009 1968 2166 1022 994 1216 1525 1911 1749 1116 1025 1112 2290 2140 2503 2383 2560 2208 2091 2137 2056 1419 1294 1498 605 755 658 2629 2270 2360 1456 1383 1228 2152 2118 2427 2104 1908 1761 2515 2092 1397 2840 2410 2461 3606 3245 2899 X601 601 Root_Pos_146 146 3.05 161.0606 6-Methylcoumarin 6-Methylcoumarin 3.598550293 1.935020556 [M+H]+ 1 TRUE C10H8O2 Coumarins and derivatives FXFYOPQLGGEACP-UHFFFAOYSA-N CC1=CC=C2OC(=O)C=CC2=C1 MS/MS is matched (from public library) -1 -1 738.7039 763.8252 888.8889 Bur_0_R02_1_FDDAp 161.06068:36241 162.06403:7027 163.06739:1740 77.03521:37 79.05344:106 89.04401:32 90.0449:31 90.05008:69 91.0489:81 103.05662:129 103.06107:38 105.07105:1183 106.07395:39 115.04231:20 115.05439:509 116.05973:64 116.06516:17 118.04162:161 118.04727:118 131.05269:29 131.05765:18 131.54262:20 132.04868:20 132.89473:18 133.04408:16 133.06471:592 133.4409:42 134.06184:26 134.07086:136 143.04611:46 161.04193:16 161.05933:998 18660 18307 17547 15037 16515 15212 36241 32673 33373 18271 14446 14942 11313 10566 10070 24110 22760 26479 19595 19035 20804 11131 10345 10563 26827 28686 24812 16944 17797 18276 22097 22843 21381 19913 18729 19914 26858 26435 25693 17843 20426 21799 14584 13418 15320 24891 23602 23333 26823 24394 25859 13493 12342 13519 21500 21361 19423 12674 12421 12123 17303 16919 18603 17442 14012 14613 30675 31779 304 278 317 421 604 603 540 X602 602 Root_Pos_150 150 4.69 162.0564 Indole-2-carboxylic acid Indole-2-carboxylic acid 4.423664122 2.051327434 [M+H]+ 0.05333333 TRUE C9H7NO2 Indolecarboxylic acids and derivatives HCUARRIEZVDMPT-UHFFFAOYSA-N OC(=O)C1=CC2=CC=CC=C2N1 MS/MS is matched (from public library) -1 -1 502.9074 867.7892 1000 Mr_0_R19_1_FDDAp 162.05603:1148 163.05938:233 164.06274:169 103.05261:20 117.05247:25 118.06064:29 118.06544:68 118.07519:25 119.07092:23 131.04428:31 132.0576:22 144.04237:58 144.05276:24 359 291 286 669 702 824 481 466 465 509 551 559 708 644 660 645 627 770 529 559 626 589 546 585 505 633 550 487 515 506 530 503 454 337 309 344 261 270 288 548 490 461 1078 1064 1020 565 511 410 614 646 583 759 860 757 634 608 615 1148 943 1159 838 909 787 714 796 998 966 915 3228 3400 3394 3274 4086 3960 3703 X605 605 Root_Pos_155 155 2.94 163.0763 Query-317_AT_Root_Pos-126 Methyl cinnamate 3.374283788 1.653290397 [M+H-H2O]+ 1 TRUE C10H10O2 Cinnamic acid and derivatives CCRCUPLGCSFEDV-UHFFFAOYSA-N O=C(OC)C=CC1=CC=CC=C1 -1 -1 907.3412 850.0331 800 Ty_0_R24_2_FDDAp 163.07588:17457 164.07923:4118 165.08259:236 92.22959:20 102.94649:16 103.04142:29 103.05421:703 103.05981:150 104.05049:31 104.05605:51 104.06456:22 105.05643:33 130.4984:16 131.04991:2232 132.05342:249 145.07349:30 162.05371:25 12343 12805 12433 10936 11084 10996 16798 16493 14795 9730 10572 10711 10193 9658 10103 12540 12761 12877 9666 10970 12196 6342 5933 6689 15338 13004 12919 10898 12004 11721 15376 13755 15456 13682 15113 13341 18220 20023 19193 12111 12153 11373 8472 7159 7468 11249 10693 9523 13897 13996 13925 10802 10562 10837 13431 12991 12181 10922 11359 10554 12263 12495 12076 10364 9431 9227 15717 17018 12641 7508 7273 7185 15927 16627 16969 X606 606 Root_Pos_156 156 2.61 163.0763 Query-317_AT_Root_Pos-126 Methyl cinnamate 5.302702703 2.305522914 [M+H]+ 0.8666667 TRUE C10H10O2 Cinnamic acid and derivatives CCRCUPLGCSFEDV-UHFFFAOYSA-N O=C(OC)C=CC1=CC=CC=C1 MS/MS spectrum is matched but RT is different -1 -1 955.9167 871.3272 800 RRS_7_R09_2_FDDAp 163.07594:2000 164.07929:411 165.08265:161 103.05125:62 103.05582:20 104.0561:45 131.03329:17 131.05019:241 132.05898:16 1056 1034 975 1650 1530 1848 2075 2131 2014 1452 1454 1364 1287 1251 1147 1788 1544 1548 1447 1429 1301 739 791 943 1934 1702 1828 1938 2000 1852 2000 2246 2071 1728 1604 1865 2477 2104 2461 1363 1456 1333 1061 1151 1113 915 937 1146 2716 2501 2498 1516 1389 1703 1690 1858 1907 2248 2355 2444 2048 1807 1898 1244 1807 1447 1892 1999 22746 24263 23658 26194 39624 38970 39930 X608 608 Root_Pos_163 163 3.24 165.0553 Query-332_GU_LeafStem_Pos-223 C9H8O3 11.80769231 3.601173021 [M+H]+ May be [M+H]+ of Alignment ID: 90; 0.02666667 TRUE C9H8O3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 762.5366 586.689 333.3333 Ty_0_R24_3_FDDAp 165.05505:1228 166.0584:145 167.06176:64 84.95733:16 103.05979:36 119.04951:77 147.04047:66 163.04012:25 163.07005:25 252 235 217 911 848 852 348 369 268 222 127 209 134 128 143 323 201 309 555 615 432 223 207 324 305 203 265 275 252 219 356 451 559 457 349 453 767 644 619 503 431 401 118 127 103 203 291 182 244 399 382 427 376 465 341 317 434 381 419 493 391 357 286 265 167 181 266 229 2129 1938 2073 1796 3842 3659 3841 X610 610 Root_Pos_165 165 3.47 165.0557 3-Hydroxycinnamic acid 3-Hydroxycinnamic acid 317.1111111 6.085287846 [M+H]+ 0.16 TRUE C9H8O3 Hydroxycinnamic acids KKSDGJDHHZEWEP-SNAWJCMRSA-N OC(=O)\C=C\C1=CC(O)=CC=C1 MS/MS spectrum is matched but RT is different -1 -1 625.1162 688.644 714.2857 Kas_2_R17_3_FDDAp 165.05554:2510 166.05889:418 167.06225:150 67.0568:79 67.11764:17 77.0424:53 95.05122:20 119.05:250 120.0553:45 125.06259:17 147.04158:47 147.06674:20 148.05371:24 164.06917:21 632 602 681 530 523 828 1354 1328 1274 96 45 50 369 457 405 1211 1053 1097 42 52 20 61 46 8 589 469 427 897 772 678 667 513 528 1757 2228 2135 309 341 181 123 75 42 673 591 541 64 46 47 57 37 148 2393 2854 2510 579 634 876 391 368 251 299 172 243 33 11 54 834 777 510 566 644 633 374 404 436 X611 611 Root_Pos_166 166 2.32 166.0873 Query-354_NT_Root_Pos-297 C9H11NO2 2.636071887 1.60542569 [M+H]+ 1 TRUE C9H11NO2 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 903.4404 888.4036 857.1429 Bla_1_R14_3_FDDAp 166.08694:10579 167.09029:1342 168.09365:146 79.05352:18 79.05843:16 93.06985:21 103.05318:113 106.14358:16 108.05551:23 120.08183:948 121.08603:77 149.04462:41 149.05804:16 166.08562:340 7789 8418 8761 18544 20535 19481 11898 11371 11494 11161 10121 10434 13313 12612 13267 12699 12951 12843 11010 10412 11024 12402 13873 12791 12435 11985 12008 13584 14198 14036 14764 15478 14492 11983 12122 12099 11870 11638 14427 13045 13288 12912 10026 10243 10579 11503 11721 13085 16827 16266 15435 13984 12616 13035 12764 13381 13416 9422 10048 9739 14040 14711 14861 13476 12522 13352 12243 12664 3449 2305 2278 1953 3930 3842 3801 X614 614 Root_Pos_179 179 3.46 174.0956 Query-409_AT_Root_Pos-175 UNPD26106 18.53721683 5.545014521 [M+H]+ 0.52 TRUE C8H15NOS Alkyl sulfoxides (-nitrile) MVGLREOVTAENKK-UHFFFAOYNA-N N#CCCCCCCS(=O)C -1 -1 721.8594 922.4157 1000 Est_1_R10_2_FDDAp 174.09622:1666 175.09957:249 176.10293:139 65.00946:17 83.08569:38 89.94785:16 109.06644:17 110.10328:75 113.95404:25 145.03571:29 158.96318:22 174.08224:37 174.09619:215 3050 2861 2884 1884 2166 3321 2025 2124 2169 1762 2159 2632 1036 1198 1264 667 690 590 308 335 515 1386 1520 1888 1033 702 735 542 607 434 1795 1666 1588 550 381 424 5728 5157 4667 1346 761 1248 1952 2359 1987 5361 5384 5438 644 730 692 942 653 910 708 514 817 1285 1115 964 603 620 608 559 471 364 626 559 876 543 485 448 395 405 378 X615 615 Root_Pos_184 184 3.61 176.0715 BETA-INDOLEACETIC ACID BETA-INDOLEACETIC ACID 7.320675105 2.20177665 [M+H]+ 0.2666667 TRUE C10H9NO2 Indole-3-acetic acid derivatives SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(=O)CC1=CNC2=CC=CC=C12 MS/MS is matched (from public library) -1 -1 513.6121 872.0911 1000 Ts_1_R07_3_FDDAp 176.07181:1570 177.07516:675 178.07852:20 103.05592:20 130.06999:18 133.04781:20 151.10631:21 175.06131:16 176.06415:74 1735 1507 1633 621 735 667 956 1071 1253 966 912 802 1533 1515 1476 1117 1194 1010 766 551 594 1506 1352 1570 458 415 394 650 607 757 924 829 752 808 722 554 342 318 432 330 391 420 1020 1191 958 1019 1010 1175 740 798 679 865 992 788 1107 1162 1012 1482 1253 1310 768 679 926 785 678 758 641 661 365 266 370 297 357 401 406 X618 618 Root_Pos_188 188 4.66 176.1478 Query-429_AT_Root_Pos-184 NA 10.30185774 2.170887856 [M+H]+ 1 TRUE C9H21NS NA NA NA -1 -1 654.1888 864.3226 1000 UKNW06_460_R23_1_FDDAp 176.14758:50743 177.15093:9788 178.15429:4045 61.00777:37 61.01472:24 63.012:16 69.05489:20 69.06752:196 69.07232:472 70.07368:39 75.02294:17 83.08766:17 103.05424:43 103.0589:21 105.05842:20 111.11473:41 120.92848:18 128.14522:31 130.90768:17 145.01672:16 145.51714:25 149.0211:16 159.11937:840 160.13347:25 161.10765:27 162.12727:16 176.06926:20 176.13022:20 20528 20452 19721 34695 37019 35552 91791 97234 100371 58833 58318 59009 48346 54894 52698 40404 42159 44626 46626 43173 38994 89234 83980 97339 55369 53589 50305 31390 29380 31131 32294 29431 22371 37264 45224 42771 59833 63172 46560 73793 75313 69675 68808 71382 61246 45319 42152 44783 16786 14517 14024 46540 46966 43424 81767 90365 83418 22947 23249 21579 29938 30124 36321 50983 46482 41868 11242 11641 1258 240 215 258 2301 2403 2415 X619 619 Root_Pos_189 189 4.12 177.0497 Query-436_AC_Leaf_Pos-296 C10H8O3 2.280023095 1.470215934 [M+H]+ 0.9866667 TRUE C10H8O3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 611.5103 877.3705 1000 Mr_0_R19_2_FDDAp 177.05147:2682 178.05482:500 179.05818:836 118.06915:28 119.05009:45 144.06419:52 144.07616:23 161.02629:21 177.04576:197 3069 3338 3405 2080 2556 2207 3035 3050 3213 2509 2739 2436 3941 3718 3949 3303 3465 2913 2651 2501 2503 1924 1731 2073 3173 3006 3311 2676 2949 2957 3392 3366 2922 2533 2530 2538 2531 2686 2608 2505 2375 2429 2686 2693 2248 3326 3299 3843 2191 2077 2531 2425 2922 2224 3886 3658 3490 2349 2682 2806 3150 2493 2851 2460 2277 1980 3719 3885 914 649 757 749 1521 1644 1873 X624 624 Root_Pos_195 195 4.47 177.0561 Query-443_AC_Leaf_Pos-299 NA 3.353579176 1.974457216 [M+H-H2O]+ 0.01333333 TRUE C12H14O4 NA NA NA -1 -1 782.2242 695.9374 400 Bor_4_R06_3_FDDAp 177.05614:1546 178.05949:399 179.06285:123 76.99758:29 89.03659:19 145.02673:43 177.05234:62 869 732 765 689 616 602 959 892 829 555 711 637 592 533 510 762 751 750 1342 1469 1546 609 561 603 1245 1255 1140 805 804 751 722 677 682 981 774 811 811 681 774 888 815 865 757 873 832 468 481 460 1403 1174 1191 712 731 729 856 993 874 783 730 847 911 951 919 1106 1278 1302 1076 975 2363 2042 1861 1936 2084 2086 2209 X625 625 Root_Pos_198 198 2.39 178.0511 5-Hydroxyindol-2-carboxylic acid 5-Hydroxyindol-2-carboxylic acid 10.68914956 3.319672131 [M+H]+ 0.5733333 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 -1 759.0989 822.0056 500 Cvi_0_R01_2_FDDAp 178.05124:1389 179.05459:277 180.05795:124 107.04176:20 125.0228:21 132.0461:52 134.0607:113 143.05109:21 159.99568:20 160.04301:69 178.03995:20 2061 2320 2135 1304 1389 1453 666 607 745 340 443 467 2776 2857 2691 1347 1398 1119 971 1009 1120 786 906 929 3645 3597 3624 890 996 994 877 1022 971 837 910 1054 731 764 864 1122 1130 1474 1251 1102 1305 1405 1361 1282 1472 1274 1310 1105 1098 1418 1008 985 1057 630 732 681 1353 1065 1263 1539 991 1078 2755 2601 2288 1721 1741 1768 2070 1944 1920 X626 626 Root_Pos_200 200 2.07 178.1271 Query-460_AT_Root_Pos-194 7]methanesulfinylheptan]1]amine 12.89688716 4.443029491 [M+H]+ 1 TRUE C8H19NOS Alkyl sulfoxides (-amine) NEMIGFQIONIZCH-UHFFFAOYNA-N CS(=O)CCCCCCCN -1 -1 770.7214 790.7271 666.6667 Br_0_R15_1_FDDAp 178.12744:6627 179.13079:1039 180.13415:344 93.03493:20 95.08907:61 97.09899:36 97.10338:52 110.03954:17 114.12891:193 114.94424:17 144.94695:24 145.08049:18 158.95653:16 160.12219:17 178.12581:237 4234 4416 4674 19887 18948 19216 8874 9694 9675 6043 6384 6443 4341 4943 4476 2523 2739 2653 4752 4487 4386 7115 7189 7552 5435 5019 4785 3679 3480 3722 2849 3251 2994 3432 3567 3385 9836 9922 10076 3535 3716 4038 12348 12156 12199 6627 6461 6509 5593 5745 5864 5352 4999 5116 3379 3473 3884 2815 3064 3290 3261 3186 3582 3186 3482 3210 1564 1541 1047 833 813 840 832 720 846 X627 627 Root_Pos_205 205 3.42 179.0712 Query-477_AT_Root_Pos-200 4-Methoxycinnamic acid 11.96733668 3.037627551 [M+H]+ 0.6133333 TRUE C10H10O3 Methoxycinnamic acids and derivatives AFDXODALSZRGIH-UHFFFAOYSA-N O=C(O)C=CC1=CC=C(OC)C=C1 MS/MS spectrum is matched but RT is different -1 -1 531.8217 657.2844 625 Bur_0_R02_2_FDDAp 179.07063:2372 180.07398:694 181.07734:261 117.01997:18 119.0424:19 123.04267:21 137.05545:17 147.04646:64 148.04529:16 151.07521:27 161.06119:51 179.05795:30 2518 2129 2615 1568 1430 1594 2892 2372 2521 746 699 767 1975 1733 1866 2181 2326 1956 800 702 761 524 397 459 4366 4150 3643 1604 2028 1840 2905 3266 3191 2693 2308 2416 1061 842 1152 680 653 631 1451 1495 1797 540 562 613 875 801 942 1325 1284 1261 2278 2753 2261 886 782 936 1591 1756 1553 761 661 763 4693 4763 1310 1202 1251 1215 354 231 178 X628 628 Root_Pos_206 206 5.2 179.0712 Query-477_AT_Root_Pos-200 4-Methoxycinnamic acid 13.07599309 4.079202586 [M+H]+ Highly correlated with 92(0.98) 0.5866666 TRUE C10H10O3 Methoxycinnamic acids and derivatives AFDXODALSZRGIH-UHFFFAOYSA-N O=C(O)C=CC1=CC=C(OC)C=C1 MS/MS spectrum is matched but RT is different -1 -1 580.0486 560.5302 625 Tsu_0_R08_3_FDDAp 179.07115:3025 180.0745:572 181.07786:97 91.05351:42 91.06129:20 119.02961:20 119.04829:180 139.98528:20 147.03984:56 147.04659:32 148.04152:17 148.04903:19 149.02596:27 179.07104:48 2051 1940 1820 2121 2475 2191 2896 2766 2922 1057 906 1078 1856 2149 2013 3310 3608 3718 635 723 786 709 903 662 2554 2753 3025 3566 3570 3427 2220 2577 2405 1458 1367 1491 993 1025 1079 951 843 786 7571 7564 7511 708 808 846 589 670 578 1330 1396 1036 4559 4594 4691 648 640 623 2197 2842 2617 775 674 737 3505 2998 281 112 109 131 178 184 184 X629 629 Root_Pos_207 207 4.22 179.0713 Query-477_AT_Root_Pos-200 4-Methoxycinnamic acid 10.42735043 1.956334032 [M+H]+ 1 TRUE C10H10O3 Methoxycinnamic acids and derivatives AFDXODALSZRGIH-UHFFFAOYSA-N O=C(O)C=CC1=CC=C(OC)C=C1 MS/MS spectrum is matched but RT is different -1 -1 542.3331 603.9065 625 Mr_0_R19_1_FDDAp 179.07143:1780 180.07478:305 181.07814:183 77.03886:78 91.05134:37 119.04762:76 119.05778:30 137.06485:19 147.03845:42 147.04785:121 148.04758:41 149.04877:25 178.16345:19 179.06627:44 9459 10209 10648 8029 6301 7545 8107 8811 8244 2787 3091 2989 6340 9445 8909 13185 13215 12490 5300 5517 5479 3774 3678 4064 11218 10583 10360 12871 12969 12079 12274 11768 12274 9581 8680 9995 4827 4225 4734 4944 4849 4953 10695 11634 11253 4046 4064 3682 2135 1991 1946 6450 5113 5311 14996 15860 15320 1780 1520 1791 8435 8898 9484 3316 4039 3821 12944 11837 538 1382 1420 1332 383 394 482 X630 630 Root_Pos_208 208 4.8 179.0714 Coniferyl aldehyde Coniferyl aldehyde 3.727213542 1.673487284 [M+H]+ 0.96 TRUE C10H10O3 Methoxyphenols DKZBBWMURDFHNE-NSCUHMNNSA-N COC1=C(O)C=CC(\C=C\C=O)=C1 -1 -1 849.5352 861.0436 714.2857 UKNW06_460_R23_3_FDDAp 179.07126:2868 180.07461:497 181.07797:122 119.05412:21 120.83752:20 133.05479:19 147.04288:22 161.0618:51 179.06088:107 179.07111:56 2227 2332 2313 5366 4923 5032 5426 5419 5725 3763 3894 3736 2407 2583 2509 3278 3302 3425 4794 4531 4809 2339 2143 2223 3341 3421 3733 2583 2720 2990 3545 3695 3662 3359 3377 3322 2909 3418 2929 3953 4069 3670 3399 3378 3362 2077 2021 2240 3234 3303 3379 3689 3634 3188 4130 3822 4281 3795 3986 3871 5411 5129 4914 4823 4262 4443 2112 2294 11934 12798 13361 13095 17060 17018 16045 X632 632 Root_Pos_217 217 1.8 182.0821 Query-513_ST_Tuber_Pos-164 Tyrosine 2.911118399 1.506705143 [M+H]+ May be [M+H]+ of Alignment ID: 164; 1 TRUE C9H11NO3 Tyrosine and derivatives OUYCCCASQSFEME-UHFFFAOYNA-N O=C(O)C(N)CC1=CC=C(O)C=C1 -1 -1 911.5724 795.7304 242.4243 Est_1_R10_3_FDDAp 182.08258:8480 183.08593:1224 184.08929:175 91.06126:64 93.06342:29 95.05046:51 119.05067:110 123.02512:20 123.03967:37 123.04773:111 136.07634:461 147.04588:38 160.96948:17 165.02641:20 165.05493:199 182.07936:61 4222 4637 4637 7832 7105 8048 5225 5273 5267 4257 3531 4017 6535 6423 6774 5810 5047 5076 5151 5128 4950 4482 4826 3848 4650 4827 4738 7315 7324 8052 7664 7757 8480 6497 6550 6786 6085 5839 5995 7603 7529 7357 4016 4136 4249 6718 7628 7559 5678 5444 5918 5719 5636 5867 5891 5812 6547 3365 3097 3048 7206 7277 7167 4511 5098 5041 6699 7370 275 540 621 438 845 705 702 X634 634 Root_Pos_225 225 7.28 187.0871 Deoxyvasicinone Deoxyvasicinone 7.248 2.102088167 [M+H]+ 0.8933333 TRUE C11H10N2O Quinazolines VARHXCYGZKSOOO-UHFFFAOYSA-N O=C1N2CCCC2=NC2=CC=CC=C12 MS/MS is a little bit different -1 -1 542.2155 660.0875 586.2069 Br_0_R15_3_FDDAp 187.08749:10101 188.09084:1072 189.0942:96 77.03513:21 77.04274:19 101.0397:18 102.04558:20 116.04154:20 116.05137:76 117.05597:140 118.06551:35 128.02083:36 128.05035:92 129.05908:69 130.06314:26 132.03555:16 132.04327:51 132.04823:108 144.04427:17 145.05212:39 146.06055:102 147.06763:141 148.06853:21 149.02298:29 153.04657:20 155.04276:28 155.05627:62 155.06587:37 156.05365:32 156.06616:20 156.07272:64 157.06508:33 159.07365:23 160.067:48 160.07744:312 161.08044:135 171.04471:38 171.05565:75 172.05786:17 185.06932:16 185.07716:22 186.08182:95 187.07088:38 187.08713:563 5816 5684 5381 7405 7542 8810 2701 3115 2575 4901 4407 6111 6221 6832 6896 5661 6059 5043 5729 4915 4825 5342 4062 4887 10156 9670 9655 6082 7351 6760 9117 11203 9934 8817 8696 10582 8232 7204 7806 5988 6309 6914 2536 2427 2562 11403 11739 10101 6911 7552 6402 5532 5386 5280 7876 8404 7772 2531 1999 2452 8401 7683 8879 2337 2279 2534 13706 13668 2032 1475 1392 1519 2047 2136 2150 X636 636 Root_Pos_229 229 2.67 188.1109 Query-540_AT_Root_Pos-253 C9H17NOS 10.85201794 4.481481481 [M+H]+ 0.2133333 TRUE C9H17NOS NA NA NA -1 -1 676.2059 848.8054 666.6667 Br_0_R15_1_FDDAp 188.1102:1335 189.11355:251 190.11691:176 79.05016:20 83.07478:23 83.08656:16 100.9333:20 130.05969:36 188.10956:96 815 731 840 940 1018 1075 1144 1117 1214 1220 1089 1376 457 579 543 459 420 412 269 353 301 397 412 544 599 551 463 512 418 378 618 600 609 313 343 302 2343 2420 2056 447 406 402 1266 1079 937 1335 1351 1204 421 462 547 264 252 287 537 461 464 723 728 571 455 407 313 315 222 231 242 294 213 348 486 465 1172 1013 1228 X637 637 Root_Pos_230 230 4.2 188.1114 Query-539_AT_Root_Pos-252 UNPD197078 6.567051733 2.334196197 [M+H]+ 1 TRUE C9H17NOS Alkyl sulfoxides (-nitrile) VRYSUGWFYFXWLB-UHFFFAOYNA-N N#CCCCCCCCS(=O)C -1 -1 803.2672 815.2377 733.3334 Br_0_R15_2_FDDAp 188.11137:22162 189.11472:3838 190.11808:2016 51.50356:18 55.05672:17 58.06624:39 65.00361:22 67.04948:30 67.05607:40 69.07211:19 70.06544:16 79.04258:18 79.05449:75 79.06033:41 80.05687:19 81.0601:18 81.07223:40 82.06268:34 82.06863:28 83.07499:28 83.08484:36 87.02801:19 91.02245:16 93.9426:16 96.08077:16 97.09682:21 105.06698:16 105.07336:37 107.08647:269 108.08106:26 110.02177:25 124.10718:99 124.11518:135 125.118:31 144.40331:16 154.03581:27 155.07182:27 171.09642:18 175.99388:16 187.38324:28 188.06523:19 188.09053:35 188.11136:2173 17498 16652 16723 18848 21623 21977 9923 8067 9557 12469 13104 12717 15405 11049 14921 6460 6570 5853 5268 5769 5637 13736 13252 13223 12627 13926 12645 8019 8261 8969 18011 19414 17095 7755 7532 7345 25025 25470 26150 4592 5008 4418 20983 20199 19473 21803 22162 23553 11203 10813 10268 12504 12884 14076 5220 6123 6211 10352 11783 10400 11709 10732 9561 3981 4420 5332 6917 7445 33043 23622 24113 24147 26136 25000 24304 X639 639 Root_Pos_245 245 4.7 192.0666 Query-569_AT_Root_Pos-269 C10H9NO3 11.86509804 3.12432879 [M+H]+ 1 TRUE C10H9NO3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 569.1173 669.148 625 Mib_22_R03_3_FDDAp 192.06656:4213 193.06991:1144 194.07327:377 73.7602:16 90.04793:16 105.05823:31 116.04797:80 116.05499:42 117.05522:143 128.14709:26 131.03484:20 133.04277:24 133.05109:66 134.61571:16 143.03668:24 148.07735:66 176.04051:54 192.05954:53 2478 2610 2482 6255 6286 6139 3537 3993 3894 4243 3924 4213 9321 9029 9263 1905 2035 2433 4051 4184 4190 2551 2451 2390 4053 4249 4159 4117 3635 3926 8538 8467 7619 5349 5598 4752 4059 4037 5444 5935 5981 6583 2744 2308 2621 7213 6685 7242 5579 5317 5119 5124 4820 4842 8310 8280 9664 7063 6514 6454 5211 5074 5290 1274 1725 1624 14823 13419 1772 285 201 129 317 287 309 X640 640 Root_Pos_246 246 2.21 192.0666 Query-572_LE_Ripe_Pos-316 C10H9NO3 5.821666667 2.314011262 [M+H]+ 1 TRUE C10H9NO3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 765.3864 772.1459 600 T540_R21_2_FDDAp 192.06754:2054 193.07089:593 194.07425:80 91.02473:31 91.05538:27 91.06186:16 103.05299:17 118.04161:24 120.07772:24 131.0394:21 146.05989:24 147.04671:17 148.08099:16 192.05647:124 1712 1686 1789 1358 1199 1450 2817 3019 2741 1259 1384 1311 5961 5752 5835 3417 3463 3043 1847 2036 2010 2039 1980 1574 6982 6658 6986 3662 3914 3996 2464 2699 2780 4150 3762 3974 3088 3851 3377 3384 3145 3578 1344 1402 1536 3337 3478 3647 4567 5165 4682 2029 2364 2203 4004 3427 3844 2284 1997 1891 2841 3023 2958 2211 2054 2258 4453 4435 481 1562 1272 1437 214 217 170 X641 641 Root_Pos_247 247 6.02 192.0667 "L-Methionine, N-acetyl-" "L-Methionine, N-acetyl-" 4.93257874 2.104346 [M+H]+ 1 TRUE C7H13NO3S Methionine and derivatives XUYPXLNMDZIRQH-UHFFFAOYNA-N C[S]CCC([NH]C(C)=[O])C([OH])=[O] MS/MS spectrum is matched but RT is different -1 -1 718.3594 796.0802 571.4286 Ler_R11_1_FDDAp 192.0677:2470 193.07105:649 194.07441:104 83.95483:20 104.04962:18 110.96864:25 115.9619:21 117.05974:16 144.03964:18 174.05629:20 192.0645:104 2031 2168 2301 5116 4594 5221 4791 4763 4557 5850 5665 5580 5447 5257 4950 2826 2868 3371 5005 4948 4958 3363 3540 3658 3265 3175 3618 3906 4228 4057 5155 4949 5171 2470 2376 2523 3007 3224 3081 6913 6526 6612 4870 4627 4663 7620 8070 7404 5199 5310 5242 3336 3241 3337 8664 8961 8841 6819 6811 6870 5969 5497 5524 3238 3518 3353 9307 8759 585 138 123 150 1024 1059 1056 X642 642 Root_Pos_248 248 5.18 192.0677 Query-569_AT_Root_Pos-269 C10H9NO3 8.106976744 3.384466019 [M+H]+ 0.08 TRUE C10H9NO3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 587.528 611.4519 625 Ty_0_R24_2_FDDAp 192.06731:1602 193.07066:350 194.07402:121 105.05453:27 116.04834:24 117.05617:36 117.06186:20 120.08327:17 132.04816:43 133.04945:17 147.11993:18 192.06328:20 459 435 475 624 706 719 597 515 466 214 292 443 558 727 645 499 545 560 472 582 403 825 894 772 479 468 476 863 820 682 480 503 507 499 477 471 578 605 692 368 367 366 346 328 318 1097 1225 1057 904 881 759 768 896 657 524 469 528 288 262 310 808 874 989 333 588 371 341 320 9572 4854 4877 4884 8460 8511 8566 X643 643 Root_Pos_252 252 2.49 192.1428 Query-577_AT_Root_Pos-272 8]methanesulfinyloctan]1]amine 5.583679029 2.777308983 [M+H]+ 1 TRUE C9H21NOS Alkyl sulfoxides (-amine) SSWZIHDEYOORCA-UHFFFAOYNA-N CS(=O)CCCCCCCCN -1 -1 881.0844 881.4152 727.2728 Ts_1_R07_3_FDDAp 192.14302:64312 193.14637:10920 194.14973:4506 65.00626:24 69.06527:42 69.07167:326 84.08104:16 86.0969:20 87.0285:18 87.07958:20 101.11079:23 109.10242:69 126.12157:16 126.12879:60 126.93184:17 127.55464:23 128.09763:35 128.129:17 128.1442:1157 129.1409:39 129.14606:96 129.35149:20 133.7401:20 145.01372:30 145.10968:17 152.89999:16 156.10222:24 157.10341:16 159.10762:25 174.1299:72 175.11238:21 175.12073:64 175.14017:53 176.12077:43 177.11655:22 178.12543:20 192.09012:66 192.14233:4613 32301 34347 32854 180364 170895 165394 67900 63501 56972 66790 66866 68601 43363 39467 40874 50262 52757 48429 67065 65931 65925 69302 72002 64312 79907 81506 82431 58058 59035 61556 35756 34602 34944 56643 56290 57599 56808 56066 54077 59724 65968 57189 98432 98690 101996 54703 55395 55706 101915 98674 100954 62654 66127 64942 82429 86050 91498 80768 79251 77330 67982 63756 65742 66683 82659 83317 36431 36897 20 1107 1254 1011 64 105 39 X644 644 Root_Pos_254 254 4.27 193.0507 6-Methoxy-7-hydroxycoumarin 6-Methoxy-7-hydroxycoumarin 9.638129313 2.941006745 [M+H]+ 0.9466667 TRUE C10H8O4 7-hydroxycoumarins RODXRVNMMDRFIK-UHFFFAOYSA-N COC1=C(O)C=C2OC(=O)C=CC2=C1 -1 -1 928.1748 929.0149 1000 T540_R21_1_FDDAp 193.05049:75158 194.05384:10704 195.0572:1097 66.04832:33 77.03807:22 77.09512:16 78.04685:16 94.0442:57 105.03012:40 105.03789:24 108.05193:17 117.03741:29 117.04405:16 122.0353:287 123.0387:17 123.04536:20 126.12198:16 132.88626:17 133.01225:29 133.02847:639 133.0356:189 133.43654:16 133.92407:25 134.02382:33 134.03157:83 135.03279:18 135.0416:17 137.05797:277 138.06284:49 138.07359:24 149.02727:24 149.06781:77 150.03229:159 150.05946:16 161.02577:43 164.04385:20 164.06071:17 165.05312:36 165.06108:16 177.01471:25 177.02179:17 178.01416:33 178.02638:506 178.03893:19 179.03389:59 192.04175:99 192.0519:31 192.12772:18 192.15085:20 193.04976:5020 7825 8314 8588 24727 23564 25454 40593 42517 39950 29778 29348 29700 34881 36396 38765 19443 18513 18227 41049 39583 39140 32528 32647 37032 9432 11119 10375 16174 15816 15707 18114 18200 19247 14814 15062 15610 20303 22060 20511 38292 36629 37276 40691 40397 41961 24350 24019 23469 28860 32632 31021 39090 37486 39041 20757 21492 21092 56105 56450 56074 26471 25647 25054 75158 72839 75428 13531 11083 552 873 943 833 1108 935 1233 X645 645 Root_Pos_255 255 3.15 193.0507 Query-578_AT_Root_Pos-275 Scopolin 4.569384033 2.043741567 [M+H]+ 1 TRUE C10H8O4 Coumarin and derivatives SGTCGCCQZOUMJJ-UHFFFAOYNA-N O=C2OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(OC)C=C3(C=C2) -1 -1 839.7946 838.5488 692.3077 RRS_10_R13_1_FDDAp 193.05037:36105 194.05372:8862 195.05708:870 66.04845:34 77.03686:17 81.03531:25 89.04406:36 94.03351:30 94.03811:77 95.04819:17 107.05321:34 117.03512:17 122.02827:24 122.0381:206 124.0419:20 126.99905:17 133.02942:704 133.06583:19 134.03233:58 134.03786:29 137.0601:181 138.05875:18 146.06815:26 149.03134:24 149.06531:39 150.00195:31 150.0248:16 150.03236:105 150.06352:26 151.03499:66 161.02747:16 161.05527:18 164.0452:18 165.0537:59 165.0677:27 166.06737:25 177.04961:23 178.02139:224 178.02994:389 192.97604:34 193.0099:24 193.02283:24 193.04887:4657 25562 22975 26323 35865 33763 33101 28767 31869 27031 16894 16014 14253 62174 60253 53420 21483 21189 21309 45981 45018 41148 15936 17289 17008 28327 29601 28699 21696 21156 22054 57097 60313 57410 51098 50532 48819 52016 52530 53278 36105 37204 34713 20491 21781 24529 33734 34359 37309 30222 30236 30882 51606 53772 49678 31736 31291 29072 31487 31128 27566 32278 31083 31923 26884 35480 34140 41742 42436 46204 36321 34360 31704 48339 52001 51735 X646 646 Root_Pos_256 256 4.85 193.0508 Query-579_6-Methoxy-7-hydroxycoumarin 6-Methoxy-7-hydroxycoumarin 7.669201521 2.209200438 [M+H]+ 0.1866667 TRUE C10H8O4 Coumarin and derivatives RODXRVNMMDRFIK-UHFFFAOYSA-N O=C1OC2=CC(O)=C(OC)C=C2(C=C1) MS/MS spectrum is matched but RT is different -1 -1 626.4941 563.1163 437.5 RRS_7_R09_2_FDDAp 193.05026:1380 194.05361:410 195.05697:118 133.02988:22 137.05106:27 149.05519:19 150.03452:25 178.03247:19 193.04091:29 193.04933:121 1112 911 888 1406 1328 1454 1206 1127 1180 779 817 831 325 282 357 708 666 719 1936 1700 1752 1010 904 882 866 946 963 1568 1380 1715 348 487 301 914 1067 908 1091 1222 1211 1124 1391 1287 1429 1217 1483 522 608 530 837 831 737 1843 1927 1890 317 262 309 2017 1784 1628 968 891 913 506 892 883 787 757 393 711 641 627 1153 837 981 X647 647 Root_Pos_257 257 3.58 193.0873 Query-584_ZM_Root_Pos-335 C11H12O3 17.59122402 2.911697248 [M+H-H2O]+ 0.01333333 TRUE C11H12O3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 496.9884 513.0493 666.6667 Tamm_2_R22_3_FDDAp 193.08731:4343 194.09066:866 195.09402:58 72.54935:19 91.05875:21 92.02217:25 103.05186:16 103.05816:48 104.05361:20 105.06787:140 105.07868:30 115.05768:88 118.0318:39 118.04047:60 122.03877:16 133.03157:17 133.06351:114 133.07649:24 137.0598:17 145.73611:17 146.6208:34 161.0226:23 161.06087:363 162.06091:17 162.80292:24 193.04922:76 193.06273:49 2222 2530 2311 2715 4241 3932 3887 3688 3496 7237 6534 6543 481 444 432 3672 3653 3314 2697 2287 2913 1494 1229 1783 3809 3626 4565 2872 2308 3080 1726 1679 1765 2343 2413 2508 1742 1633 1690 6674 5917 7617 2556 2484 1950 4601 4437 4510 2362 2287 2324 835 771 624 3674 2899 3100 2766 1894 1815 2466 2513 2616 3171 2775 2480 4728 4088 1535 2908 2970 2868 4134 4278 4731 X545 545 Root_Pos_26 26 2.05 124.0401 Picolinic acid Picolinic acid 9.424268503 3.082617875 [M+H]+ 1 TRUE C6H5NO2 Pyridinecarboxylic acids SIOXPEMLGUPBBT-UHFFFAOYSA-N OC(=O)C1=NC=CC=C1 MS/MS is matched (from public library) -1 -1 840.8254 870.1107 1000 Ty_0_R24_2_FDDAp 124.04029:20578 125.04364:2399 126.047:504 78.02935:21 80.05318:74 80.05847:16 83.96832:17 99.04585:24 106.02773:83 111.25093:16 124.0055:34 124.02296:21 124.04019:2098 4799 4516 4725 2323 2358 2380 3928 4356 3706 7894 7483 7281 10117 9787 9905 5288 5405 5009 3101 3041 3283 2973 2947 3271 4042 3730 3952 8597 8223 7432 9494 8917 9026 10233 9515 9638 8919 6884 7377 5376 5014 5844 2981 2798 2735 6342 6761 5851 10320 10471 10541 11239 11522 11830 8815 9482 10506 3742 4023 3879 7750 7105 7600 3171 2994 2782 12589 11944 65 7711 8085 7664 1891 1706 1552 X648 648 Root_Pos_271 271 3.12 202.1271 Query-665_AT_LeafStem_Pos-219 1-cyano-8-(methylsulfinyl)octane 4.352204682 1.616130988 [M+H]+ 1 TRUE C10H19NOS Alkyl sulfoxides (-nitrile) XGRYRNQISNOEGY-UHFFFAOYNA-N N#CCCCCCCCCS(=O)C -1 -1 839.0798 826.7805 800 C24_R12_1_FDDAp 202.12781:5891 203.13116:1800 204.13452:583 79.06056:41 93.06633:18 95.09083:18 122.09592:24 138.13028:41 202.12587:566 2278 2917 2484 7743 7995 7745 5216 5270 5002 6569 6904 6631 3520 3475 3440 5730 6066 5581 4216 3790 3802 4060 4345 4387 4152 4092 4844 5010 5204 5434 3822 4033 3959 4865 4397 4947 5891 5034 5569 5014 5149 5360 6321 6524 6561 4831 4390 5010 4820 5008 4350 4513 4109 4537 6977 6832 6558 6918 7340 7289 4993 4936 5156 3220 3067 3157 3241 2018 5978 5659 5528 5509 6157 5655 5439 X649 649 Root_Pos_272 272 4.95 202.1272 Query-666_AT_Root_Pos-328 1-cyano-8-(methylsulfinyl)octane 2.858628415 1.591255991 [M+H]+ 1 TRUE C10H19NOS Alkyl sulfoxides (-nitrile) XGRYRNQISNOEGY-UHFFFAOYNA-N N#CCCCCCCCCS(=O)C -1 -1 870.3704 873.6389 1000 Bur_0_R02_1_FDDAp 202.12668:104025 203.13003:18495 204.13339:7434 52.95739:16 55.05956:23 57.06802:20 57.654:20 58.79522:30 65.00502:130 67.05237:34 69.07102:55 70.06675:43 72.0844:47 73.09105:16 77.04078:16 78.03572:44 79.04726:17 79.05633:190 80.05828:16 81.05613:18 81.07169:78 82.06264:51 82.06818:111 83.08757:40 84.08069:16 84.20465:16 91.04929:37 93.07092:585 93.07853:88 94.06769:83 94.07265:42 94.91862:21 95.07364:18 95.08401:53 96.06713:25 96.08054:156 96.1065:19 97.08308:81 97.08994:16 97.10343:74 98.09131:25 105.07763:18 108.08248:52 109.00226:23 109.08741:37 109.09896:29 110.0954:77 110.10153:40 119.08816:26 119.09385:28 120.08627:23 121.10722:106 121.79773:21 122.08396:20 123.09327:25 134.09853:48 136.63139:16 137.10066:37 138.12851:1076 139.12985:67 139.13953:23 139.84341:23 141.98334:17 163.97066:17 184.11455:21 184.76758:17 202.04279:23 202.12646:6118 79876 81070 76150 202874 201859 202589 104025 112135 102803 124659 132489 127913 102839 103232 100005 156325 158856 156101 90500 90308 82230 124002 108074 118994 99454 112845 105656 107790 119775 110510 135878 127288 131364 122306 120667 125078 130983 156446 127847 141685 153325 147663 127493 126500 129897 170473 163727 169552 128550 118095 127684 107058 113580 106598 161657 163450 165270 141479 131983 139195 130354 138793 137950 102406 103197 101169 83150 84201 608 287 330 316 377 337 295 X650 650 Root_Pos_273 273 8.94 202.1274 Query-665_AT_LeafStem_Pos-219 1-cyano-8-(methylsulfinyl)octane 7.588082902 2.265274555 [M+H]+ 0.5333334 TRUE C10H19NOS Alkyl sulfoxides (-nitrile) XGRYRNQISNOEGY-UHFFFAOYNA-N N#CCCCCCCCCS(=O)C MS/MS spectrum is matched but RT is different -1 -1 879.8502 786.0532 600 Kas_2_R17_2_FDDAp 202.12839:1216 203.13174:148 204.1351:77 93.07333:17 138.12703:18 202.12494:233 1593 1580 1778 1086 1082 1195 1027 980 877 928 816 930 1798 1666 1541 1012 944 975 869 957 990 1293 1361 1444 2456 2326 2208 1198 1029 1308 1652 1778 1782 2288 2319 2671 2477 2447 2304 1876 2060 2108 806 852 870 2527 2804 2929 715 730 648 1355 1216 1271 1670 1738 1333 450 600 478 966 1067 961 385 395 441 459 465 711 3519 3745 4242 4730 4903 4787 X651 651 Root_Pos_274 274 4.49 203.1112 Query-672_AT_Root_Pos-343 9-(methylsulfinyl)nonanoic acid 4.936037441 1.913323927 [M+H]+ 1 TRUE C10H18O2S Alkyl sulfoxides (-COOH) XZYIQKMSOAQJCG-UHFFFAOYNA-N O=C(O)CCCCCCCCS(=O)C -1 -1 741.7403 788.5518 400 Tsu_0_R08_1_FDDAp 203.11084:11705 204.11419:1941 205.11755:1011 61.01512:18 67.05698:21 69.07314:107 81.06712:18 83.0498:20 95.08943:40 102.05218:21 109.10085:17 111.12122:39 119.08184:20 120.03835:36 121.0985:23 121.10461:33 132.07697:24 137.09714:17 139.11281:42 143.06398:21 176.09052:19 202.12688:27 203.11055:818 6634 6751 6873 6544 7168 7513 13346 11526 12127 12522 13665 14240 4910 6818 4206 15064 14387 15247 10437 11914 11794 13347 14738 15136 11705 10490 9848 9350 9663 8673 6170 6462 6352 4953 5222 5235 8007 8638 7891 6560 6366 7581 16658 15555 17774 11681 11943 12159 10422 9922 11516 12046 10785 13175 12021 10694 10497 14533 13000 15724 8363 8841 8547 18984 12916 13559 3845 4624 316 284 256 304 49 52 71 X653 653 Root_Pos_277 277 3.38 204.1142 4-Aminoantipyrin 4-Aminoantipyrin 7.221635884 2.795709908 [M+H]+ 0.36 TRUE C11H13N3O Phenylpyrazoles RLFWWDJHLFCNIJ-UHFFFAOYSA-N CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1 MS/MS is matched (from public library) -1 -1 545.3707 693.1129 500 Est_1_R10_1_FDDAp 204.11397:1889 205.11732:595 206.12068:77 94.03943:20 145.05461:18 147.04274:18 158.99081:23 160.07648:39 165.05753:38 171.05562:28 175.041:27 187.08661:39 189.09865:70 190.09645:19 204.08765:17 204.09917:50 204.11142:170 2711 2597 2332 741 757 634 611 699 649 891 742 846 2677 2737 2432 1112 1131 1130 659 753 767 1719 1804 1750 1095 1378 1385 1006 954 1003 1889 1781 1732 1025 1004 954 713 549 830 692 585 640 989 868 1022 1371 1594 1581 952 994 998 1301 932 1077 897 945 831 1221 979 1070 1170 1082 1299 677 661 742 610 747 10810 2626 2918 3131 17002 16793 16792 X654 654 Root_Pos_285 285 2.84 205.0984 Query-689_GG_LeafStem_Pos-385 Tryptophan 2.430365297 1.65166796 [M+H]+ 1 TRUE C11H12N2O2 Indole derivatives QIVBCDIJIAJPQS-UHFFFAOYNA-N O=C(O)C(N)CC2=CNC=1C=CC=CC=12 -1 -1 927.2099 892.4247 666.6667 Got_7_R16_2_FDDAp 205.09741:2966 206.10076:538 207.10412:33 74.02572:16 79.04591:18 116.06165:71 117.0714:16 117.07809:20 118.0658:45 118.0698:16 127.05412:20 132.04617:20 132.07838:20 142.05827:21 143.07059:73 143.08707:20 144.075:23 146.03319:20 146.05074:26 146.0621:303 147.06137:35 159.091:39 188.05412:20 188.07358:427 188.08061:122 189.07253:59 190.03642:17 205.06015:20 205.09567:28 2687 2812 2795 5972 6087 6387 3337 3990 3609 3472 3521 3383 5346 4903 5683 3820 3724 3825 3084 3282 3433 4342 4140 4266 2826 3377 3276 5028 5791 5251 4544 3879 4657 4026 4028 4414 3501 3084 3415 4351 5395 4874 2987 3237 3311 3660 2834 2797 4394 2966 4022 4791 4888 5052 3643 4341 3781 2917 2627 2834 5030 4578 4725 3867 3444 3670 3368 3011 3471 6495 6306 6578 7621 6785 8089 X659 659 Root_Pos_304 304 2.21 210.0773 Query-750_AC_Root_Pos-616 C10H11NO4 5.764181994 2.460089241 [M+H]+ 1 TRUE C10H11NO4 NA NA NA -1 -1 700.0285 706.7808 578.9474 Got_7_R16_2_FDDAp 210.07713:20025 211.08048:3886 212.08384:560 79.05193:16 79.05673:21 80.05796:18 91.05457:100 91.06041:28 93.07265:31 101.03377:16 103.0558:114 104.06345:16 117.05354:16 117.0619:70 118.06427:67 118.07113:81 119.06585:30 119.07464:35 120.08263:24 131.05396:18 133.02859:22 146.02696:24 146.06119:644 146.12952:20 146.16127:35 147.04596:26 147.06049:75 147.06821:77 149.06648:44 151.0446:17 151.09018:36 152.03447:17 155.95782:16 163.03827:31 164.04332:27 164.07111:1246 165.07521:85 175.03531:16 181.09166:16 191.04691:26 192.04227:21 192.06589:267 192.07692:34 193.06799:112 210.07547:626 8117 7609 8130 5164 5451 5557 12031 12717 11850 5316 5493 5748 26214 24690 24835 12658 13781 12568 7485 7744 7204 7691 8536 7383 27819 29027 29772 14107 15388 15964 10361 10458 10505 15557 13821 14570 12732 14204 12773 13518 13356 13759 6554 6561 6725 14348 14661 15105 17725 20025 19584 8627 10160 9572 15185 14606 15643 9655 9299 8697 11632 11723 12102 9093 9037 9739 18920 18509 21717 7665 8240 7644 18614 19355 20285 X660 660 Root_Pos_306 306 3.05 211.0971 Query-758_ZM_Root_Pos-442 C11H14O4 2.394993046 1.518518519 [M+H]+ 0.4666667 TRUE C11H14O4 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 783.1294 442.9035 454.5455 C24_R12_3_FDDAp 211.09744:1358 212.10079:348 213.10415:0 107.04604:20 121.0636:48 133.06798:20 149.06384:22 167.05544:18 167.06317:61 167.07883:88 168.04739:22 168.07951:19 182.08676:18 182.09444:17 210.09174:18 1560 1326 1511 863 1043 969 1297 1273 1157 1134 777 909 846 909 881 1383 1299 1516 1125 1210 1320 1000 895 911 1576 1660 1381 1175 1049 1169 1298 1369 1459 1354 1006 1192 1442 1354 1358 1025 1053 1277 977 991 954 1464 1309 1270 1508 1303 1411 891 889 929 941 974 1038 1006 871 898 887 916 1265 1185 1021 1107 1499 1686 2830 2932 2998 3071 4956 4913 4504 X546 546 Root_Pos_32 32 2.38 125.0242 Pyrazine-2-carboxylic acid Pyrazine-2-carboxylic acid 4.654333009 2.441266599 [M+H]+ 0.8533334 TRUE C5H4N2O2 Pyrazine carboxylic acids NIPZZXUFJPQHNH-UHFFFAOYSA-N OC(=O)C1=CN=CC=N1 MS/MS is matched (from public library) -1 -1 840.4151 929.0889 800 Pna_17_R20_1_FDDAp 125.02483:5497 126.02818:573 127.03154:483 69.03468:33 79.01053:24 79.01596:53 82.6896:18 97.02991:110 107.05:22 120.08134:18 125.02242:244 3118 3487 3160 2748 2666 2787 4012 4483 4591 7459 9560 7519 3345 3319 3916 4194 4123 3430 5656 5495 5625 4072 4131 4354 4018 4176 3633 3236 3250 3425 3594 3690 3639 2053 2165 2185 3412 3392 3965 4313 4381 4945 8297 7098 8017 2928 2866 3259 3909 3717 4081 7518 6584 7426 3739 3339 4129 6911 7092 7359 5497 4473 4366 9434 6808 7055 2692 2607 2860 1149 995 1110 3966 3766 4088 X661 661 Root_Pos_320 320 5.03 219.1027 Query-817_MT_Flower_Pos-309 C13H14O3 8.581057726 3.746604286 [M+H]+ 0.92 TRUE C13H14O3 NA NA NA -1 -1 590.3829 815.3058 500 Fei_0_R05_1_FDDAp 219.1033:7111 220.10665:1141 221.11001:153 103.05713:43 117.0713:23 127.0489:33 128.0596:18 131.08493:57 141.07034:55 157.06616:17 158.07285:17 159.08072:17 169.06967:20 171.06468:16 171.0831:34 172.08873:16 174.05168:26 174.0643:31 174.07295:58 175.0704:16 187.07178:19 189.0757:17 189.09712:165 192.05571:20 197.05043:16 217.04056:17 218.97455:25 219.05534:21 219.09972:445 5327 5723 5805 8135 8272 8487 8079 8214 8245 5352 6281 6601 3408 3065 2892 7111 6892 7183 6020 6626 6390 4971 5510 4794 7350 7531 7067 8359 8379 7361 6150 6875 6208 6356 6274 6804 5625 5636 5576 4033 3656 4301 3673 4031 3746 5521 6249 6106 9905 9933 8948 4871 4232 4366 17670 18797 17817 6275 6583 7473 7179 7925 7237 9993 8655 7833 22736 19773 4187 3315 2975 3275 2840 2951 3110 X662 662 Root_Pos_321 321 4.07 219.1028 Query-816_ST_LeafStem_Pos-558 C13H14O3 6.577267637 2.210159925 [M+H]+ 0.8933333 TRUE C13H14O3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 492.3454 512.7363 428.5714 Mib_22_R03_2_FDDAp 219.10301:3467 220.10636:1445 221.10972:205 91.05443:31 115.05029:16 127.04832:18 130.03928:18 131.08638:62 131.09642:28 141.06564:17 157.05437:20 157.06973:25 160.04874:20 169.06891:40 174.06058:53 174.06837:63 174.07544:44 178.0392:27 179.0665:19 186.06664:28 189.08646:26 189.09224:55 189.10237:30 201.10016:16 219.10278:381 3938 3449 3499 7277 6242 7343 5788 4807 5140 2725 3467 2176 2662 2356 2442 2472 2585 2523 4854 5216 4879 5460 5123 4610 5961 5384 5995 4356 4171 4868 3408 3895 3926 11113 11747 11169 7987 7735 7932 3714 3892 4170 4743 4777 5315 1831 1785 2165 10705 10199 10015 7245 6500 6766 5209 5796 5419 6411 6190 7200 4949 5363 4872 5795 7827 8022 9852 10005 1815 703 719 675 83 44 70 X663 663 Root_Pos_322 322 3.23 219.1028 Query-817_MT_Flower_Pos-309 C13H14O3 5.585597826 1.994662785 [M+H]+ 0.8 TRUE C13H14O3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 640.0757 816.3353 500 Mr_0_R19_1_FDDAp 219.10313:3572 220.10648:704 221.10984:80 115.05989:16 129.07593:17 161.09923:16 174.069:27 177.11667:22 180.11119:32 189.09949:19 219.06924:22 219.09048:17 219.10237:116 1533 1582 1660 1123 1175 1052 3932 3728 3731 1685 1826 1781 1038 1047 1032 2612 2750 2877 1846 1457 1255 1389 1168 1300 1987 1708 2570 3278 3295 3123 1955 2001 2559 2073 2343 2408 1565 1876 1790 1574 1542 1348 1809 1822 1771 918 813 735 2309 2547 2231 2116 2158 2061 4044 4044 4111 3572 3740 3945 2437 2407 2524 3900 3813 4107 2611 2763 42912 52544 52126 50849 55747 56076 56490 X664 664 Root_Pos_323 323 3.87 219.1028 Query-816_ST_LeafStem_Pos-558 C13H14O3 4.605438066 1.792568203 [M+H]+ 0.9733334 TRUE C13H14O3 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 496.7377 536.7339 428.5714 T540_R21_1_FDDAp 219.10313:6833 220.10648:1522 221.10984:215 116.06557:19 128.14104:22 129.07397:32 130.07263:21 131.05046:16 131.07399:17 131.08221:20 135.08105:24 137.05495:20 142.03825:25 142.0789:18 144.05963:18 145.06998:25 148.08038:23 148.59172:55 149.05368:23 152.06903:25 158.07033:47 160.07805:27 169.0708:41 174.05383:43 174.07149:77 175.07729:36 186.06856:51 189.09174:78 189.09862:71 201.08295:17 201.09608:20 219.10262:453 2787 3029 2804 4573 4742 4858 4326 4348 4204 3794 3291 3311 1654 2026 2076 4403 4453 4780 2891 3019 3633 3477 2943 3224 5035 4215 4263 5733 5539 5288 4447 3793 4822 5519 7622 6402 3472 4216 3607 2729 2737 2858 2387 2275 2438 4191 4468 3930 4252 4148 4529 3104 2822 3005 7476 7415 7099 5210 5525 5512 4981 3948 5495 6833 6556 6873 7307 6814 14496 8507 7765 8129 8432 8408 8739 X665 665 Root_Pos_325 325 6.49 220.0837 Query-828_AT_Root_Pos-408 1-Isothiocyanato-7-(methylsulfinyl)heptane 8.611304348 3.373530915 [M+H]+ 1 TRUE C9H17NOS2 Alkyl sulfoxides (-isothiocyanato) OGYHCBGORZWBPH-UHFFFAOYNA-N O=S(C)CCCCCCCN=C=S -1 -1 687.722 737.3962 375 Bla_1_R14_3_FDDAp 220.08398:18760 221.08733:2745 222.09069:2078 55.05514:20 60.71888:17 65.00454:27 65.01115:16 69.06158:38 69.07186:36 70.06782:37 80.04488:20 94.06704:65 97.10265:160 98.09846:21 105.06796:24 108.07917:16 112.11504:21 113.0513:20 120.07834:16 122.09593:24 123.07816:20 123.1109:64 124.10962:20 138.08105:27 139.06476:28 140.11038:45 141.96683:23 147.08405:70 147.09077:16 147.11319:19 149.07816:17 154.05017:43 156.07585:40 156.08659:317 220.05554:55 220.08389:622 3091 3276 3028 16389 15531 16562 13340 13199 13592 6426 6321 6234 5585 5592 5895 7340 7349 7163 3699 4099 3767 5763 5871 5817 4676 4908 4770 7791 8059 7758 4756 4811 4878 2312 2470 2562 13287 12908 13012 3705 3253 3424 19806 19159 18760 8763 8852 8284 4428 4451 4730 4430 4550 4532 5445 5449 5540 9469 9095 9164 6838 6711 6554 6699 7504 6905 2374 2299 830 741 867 911 1585 1545 1331 X666 666 Root_Pos_326 326 2.46 220.1191 Query-830_ZM_Leaf_Pos-502 Pantothenic acid 2.441900122 1.401174168 [M+H]+ 1 TRUE C9H17NO5 Secondary alcohols GHOKWGTUZJEAQD-UHFFFAOYNA-N O=C(O)CCNC(=O)C(O)C(C)(C)CO -1 -1 827.0074 622.3932 357.1429 Kas_2_R17_2_FDDAp 220.11879:8576 221.12214:1409 222.1255:141 90.05467:71 90.05896:58 98.01755:17 100.04388:16 124.08478:28 142.07951:35 154.13277:26 156.10547:16 174.11038:17 184.09723:24 202.09773:20 202.10596:23 220.11505:471 7081 8139 7701 4458 4424 4104 7638 7005 7141 5985 5508 5221 9192 9302 9860 8330 8790 8417 6303 6336 6106 5405 5288 5459 7412 7462 7154 9685 9352 9438 9713 9435 9183 6023 6347 6087 6447 5654 6183 7997 8381 7358 6437 6530 6739 7026 7573 7659 6054 5988 6479 8902 8576 8797 7482 7856 7977 5988 6238 6367 8426 8748 8896 7222 7362 7308 9985 9594 2384 1180 1635 1232 1195 1815 1860 X667 667 Root_Pos_336 336 7.33 225.1978 "1,3-Dicyclohexylurea" "1,3-Dicyclohexylurea" 12.29585799 2.796769852 [M+H]+ 0.3466667 TRUE C13H24N2O Ureas ADFXKUOMJKEIND-UHFFFAOYSA-N O=C(NC1CCCCC1)NC1CCCCC1 MS/MS is matched (from public library) -1 -1 817.6558 879.6232 1000 RRS_10_R13_3_FDDAp 225.20044:1555 226.20379:245 227.20715:0 100.11369:16 128.94946:20 225.19432:144 312 306 357 260 269 386 501 617 655 741 766 734 1046 1075 1036 1503 1525 1355 1076 1034 1076 986 900 978 714 854 743 1708 1699 1808 2078 1965 2072 864 916 927 1833 1935 1592 1747 1484 1555 1180 1157 1180 879 769 660 1142 1316 1140 366 368 409 305 407 374 498 451 472 708 595 617 580 556 612 179 168 1720 1221 1683 1500 2920 2801 2966 X547 547 Root_Pos_34 34 2.26 125.0242 Pyrazine-2-carboxylic acid Pyrazine-2-carboxylic acid 4.882697947 2.370106762 [M+H]+ 0.9466667 TRUE C5H4N2O2 Pyrazine carboxylic acids NIPZZXUFJPQHNH-UHFFFAOYSA-N OC(=O)C1=CN=CC=N1 MS/MS is matched (from public library) -1 -1 915.6323 858.4949 800 Bur_0_R02_1_FDDAp 125.02467:6008 126.02802:598 127.03138:614 79.01839:16 81.02666:20 82.03893:22 97.02571:73 97.03475:20 125.02437:306 5611 5621 5456 5049 4986 5037 6008 6586 6308 9990 7572 7719 4137 4217 4331 3804 3371 3852 3583 3865 3379 4800 4171 5226 4971 4093 4063 4728 2784 3345 3377 3695 3411 2045 2841 2217 3892 3981 3306 3687 4189 3686 7280 7034 7043 3573 4440 3897 4709 4170 4797 5665 5441 5609 4514 4018 4359 6613 6623 6558 4215 4017 4283 5734 4799 5155 3138 3225 2384 1209 1635 1138 1190 1815 1860 X669 669 Root_Pos_356 356 7.14 234.0993 Query-931_AT_Root_Pos-454 Hirsutin 7.910653208 2.193499884 [M+H]+ 1 TRUE C10H19NOS2 Alkyl sulfoxides (-isothiocyanato) BCRXKWOQVFKZAG-UHFFFAOYNA-N O=S(C)CCCCCCCCN=C=S -1 -1 817.8586 888.2461 777.7778 RRS_7_R09_1_FDDAp 234.09869:67129 235.10204:10287 236.1054:7501 56.05798:20 65.00526:33 67.05631:16 69.06473:33 69.07063:157 69.07536:56 74.00384:16 79.05656:21 81.07062:17 83.76601:16 84.08475:32 89.65734:31 96.08284:43 98.06506:38 100.02255:92 101.02489:24 102.04372:30 108.08361:143 109.08826:21 109.10339:21 110.0968:27 111.11781:20 112.07214:17 112.11568:27 113.11229:19 114.038:241 115.02179:18 115.04616:23 115.06057:29 118.07109:20 119.07824:19 119.08435:24 122.09737:45 123.11087:16 126.13116:22 127.0564:16 128.05693:71 130.04622:18 135.1026:26 136.11247:25 137.09151:16 137.11766:96 137.12753:19 141.05872:18 141.07341:59 142.07657:27 154.11684:16 154.12653:69 154.97922:31 161.09897:135 161.11189:17 170.07712:55 170.10063:725 171.09824:32 171.10495:86 172.09009:17 172.09601:45 172.10709:25 175.08815:23 181.45102:22 195.98744:17 234.0331:20 234.06117:16 234.09821:2401 12550 12232 11986 88635 81984 89262 59006 56768 56753 25500 25905 26447 24934 25256 25661 90018 89025 87787 35053 34625 34613 37075 37443 36675 49512 50756 51633 67129 70692 66676 27009 26938 27045 21874 21976 23672 47417 46183 46409 41328 40278 40360 93852 93936 94825 38059 36140 34543 49287 48235 48772 25875 26202 26281 73786 76744 74927 82675 83120 81390 54445 55145 52108 49954 52952 54247 23295 23285 419 231 222 228 115 173 131 X670 670 Root_Pos_358 358 3.56 235.1818 Lidocaine (internal standard) Lidocaine (internal standard) 2.248514905 1.585078182 [M+H]+ 1 TRUE C14H22N2O m-Xylenes NNJVILVZKWQKPM-UHFFFAOYSA-N CCN(CC)CC(O)=NC1=C(C)C=CC=C1C -1 -1 868.0482 877.0164 1000 Cvi_0_R01_2_FDDAp 235.18172:25812 236.18507:7464 237.18843:715 58.01532:22 58.06527:17 67.05824:17 84.10618:18 86.09406:525 86.09907:1032 86.158:20 87.08923:17 87.09844:61 87.21332:16 109.10316:16 132.63623:19 178.18349:16 182.26826:20 218.08076:19 234.10269:21 235.18169:2216 39213 39584 38686 29100 25812 25214 22453 21618 27331 22748 23054 23894 20875 19091 19668 22151 19951 18348 30732 29964 32332 26856 25445 24452 27668 28500 30425 23348 23387 20636 24031 27458 26542 26029 27270 27946 39464 37223 39176 24841 23566 23730 21820 20578 21428 41258 40842 41046 30787 30471 31722 24498 25292 24104 27867 21610 22345 19837 22162 23157 29435 31081 27016 28218 23302 26635 33306 31288 330 36 34 36 91 83 54 X671 671 Root_Pos_361 361 2.3 236.1327 Query-947_AT_Root_Pos-462 pentahomomethionine S-oxide 5.187984496 2.353406593 [M+H]+ 0.9866667 TRUE C10H21NO3S Alkyl sulfoxides PUZLVBQOZIVDKI-UHFFFAOYNA-N O=C(O)C(N)CCCCCCCS(=O)C -1 -1 567.0632 918.8246 1000 Bur_0_R02_2_FDDAp 236.1313:3206 237.13465:666 238.13801:350 81.07403:38 109.10246:16 109.10931:18 126.11993:68 126.13025:26 175.11436:17 190.11876:33 190.13091:53 191.12143:20 201.10139:20 236.10435:20 1504 1209 1102 2043 1957 1770 3555 3206 3354 3575 3393 3718 2577 2641 2408 1685 1762 1701 2612 2249 2264 1881 1750 1746 3718 3616 4282 2080 1968 2275 4712 4751 5354 2663 2848 2806 1867 1678 2309 1708 1918 1871 1128 1253 1031 2910 2786 3024 1147 1262 1222 1407 1157 1098 2530 2480 2576 2770 2663 2969 2339 2184 2427 1707 1757 1460 1171 1290 1478 1200 866 936 732 592 574 X674 674 Root_Pos_367 367 1.74 238.0723 Query-967_AC_Bulb_Pos-629 C11H11NO5 4.438697318 1.882209586 [M+H]+ 0.6933333 TRUE C11H11NO5 NA NA NA -1 -1 648.7962 812.1656 1000 Ts_1_R07_2_FDDAp 238.07156:1261 239.07491:116 240.07827:67 84.07893:20 139.97186:31 192.06624:103 238.06564:17 521 543 667 2030 2072 2317 1296 1110 1357 1674 1531 1813 979 1039 1026 1274 1609 1586 1115 1134 1179 1384 1261 1461 1873 2180 1725 865 862 798 1304 1031 1209 986 975 982 1417 1657 1328 1076 924 930 1337 1408 1293 837 858 970 911 1010 1022 1359 1484 1613 1199 1345 1388 1356 1384 1512 1129 1259 1102 1857 1800 1790 881 1059 1360 889 996 903 712 845 863 X675 675 Root_Pos_369 369 2.66 238.0943 Query-968_AT_Root_Pos-471 C15H21N5O8 11.18147208 5.213609467 [M+H]+ 0.9066667 TRUE C9H11N5O3 NA NA NA -1 -1 707.9481 731.7149 583.3333 C24_R12_3_FDDAp 238.0938:8114 239.09715:1395 240.10051:1240 95.06835:25 95.07507:18 96.0806:89 97.08264:105 97.09902:30 107.08654:21 108.08302:23 110.09657:35 110.10571:36 111.09968:16 120.08201:54 122.08274:28 122.09516:54 122.10156:79 123.09505:19 124.10806:74 124.1133:45 125.89493:39 140.0688:18 156.08717:174 170.0968:295 171.09831:16 171.11848:29 172.11932:20 199.12529:17 238.08708:74 3009 2789 2654 4267 4306 4440 5245 4598 5243 4120 4553 4520 1857 1741 1643 1511 1539 1580 1105 1295 1192 1421 1397 1449 2362 1939 1969 1641 1165 1662 2480 2532 2559 1149 822 1071 8811 8614 8114 1141 1181 1178 5163 4612 3919 5231 5583 5314 1513 1580 1740 1227 1256 1244 1530 1411 1433 2320 2407 2156 1540 1495 1359 1043 787 848 935 1103 207 308 242 300 494 425 395 X679 679 Root_Pos_388 388 2.75 250.1483 Query-1054_AT_Root_Pos-504 2-Amino-10-(methylsulfinyl)decanoic acid 8.335755814 3.158039648 [M+H]+ 1 TRUE C11H23NO3S "Alkyl sulfoxides (-amine, -COOH)" XQXDGWSVFPAGGZ-DUXPYHPUNA-N CS(=O)CCC\C=C\C\C(S)=N\C(O)=O -1 -1 614.0626 843.2669 1000 Br_0_R15_2_FDDAp 250.14944:3172 251.15279:598 252.15615:482 67.05157:22 98.01659:21 133.09229:27 140.13696:23 186.13405:20 187.03694:16 203.19258:18 204.13652:94 204.15248:16 205.142:16 238.10179:21 250.14868:166 2723 2340 2475 3242 3418 3099 2887 2640 2427 3702 3462 3507 4108 3980 3889 3743 4049 3845 4116 3926 3822 2072 2334 1956 11353 11378 11470 4670 4353 4510 5385 5051 5674 4688 4927 5027 3136 3632 3547 4711 4731 4870 1375 1597 1585 3013 3172 2829 2918 2978 2736 2671 2350 2626 3428 3456 3390 4023 3739 3913 4140 4007 3837 2521 2537 2505 3366 3438 2108 2781 2943 2906 4461 4562 4134 X681 681 Root_Pos_420 420 1.87 268.1052 Query-1193_OS_LeafStem_Pos-584 Adenosine 3.7886349 1.948584203 [M+H]+ 1 TRUE C10H13N5O4 Purine nucleosides OIRDTQYFTABQOQ-UHFFFAOYNA-N OCC3OC(N2C=NC1=C(N=CN=C12)N)C(O)C3(O) -1 -1 873.5552 867.1367 833.3333 Mib_22_R03_3_FDDAp 268.10519:23535 269.10854:4681 270.1119:696 61.02848:25 94.0416:43 119.03189:35 120.04411:17 125.10452:18 130.08391:22 133.05013:18 136.02956:17 136.03673:19 136.06308:3328 136.68916:16 137.06425:125 138.06566:16 268.04645:18 268.10495:734 9451 10086 10322 17486 18625 15784 18250 18606 18901 22829 21888 23535 14731 13000 13887 20654 21471 21542 10647 9178 9257 14047 14208 14098 12522 10908 11367 15632 17473 16250 7928 8221 7731 8437 8505 7728 8234 8853 7180 7934 8707 8912 12985 10911 12523 13546 12012 12151 11205 12078 11270 11923 11549 11321 13722 14772 12278 15250 14235 14216 13778 11331 12012 14228 12293 13789 10952 11308 777 1527 882 779 1185 936 963 X682 682 Root_Pos_424 424 6.04 273.0764 Naringenin Naringenin 61.296875 12.57371795 [M+H]+ 0.04 TRUE C15H12O5 Flavanones FTVWIRXFELQLPI-ZDUSSCGKSA-N OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 -1 -1 865.803 902.1709 454.5455 Mr_0_R19_2_FDDAp 273.07751:3660 274.08086:678 275.08422:129 95.08704:25 119.05131:39 120.05591:23 147.05096:37 153.01791:171 273.00464:20 273.07388:165 228 245 267 924 946 918 364 388 363 446 488 457 300 351 318 421 422 393 304 316 206 195 203 202 234 158 214 224 171 169 789 851 804 132 154 199 163 193 192 103 63 72 299 304 319 141 120 101 887 915 811 456 466 485 815 823 900 3923 3660 3772 141 115 134 266 307 312 452 457 796 1457 858 779 1185 936 963 X685 685 Root_Pos_427 427 1.75 274.0932 Query-1253_AC_Root_Pos-941 NA 4.928763441 1.754545455 [M+H]+ 0.96 TRUE C9H23NO2S3 NA NA NA -1 -1 669.5356 642.1312 428.5714 Mr_0_R19_3_FDDAp 274.09421:2617 275.09756:644 276.10092:213 84.04523:20 97.03054:89 110.01997:28 110.97251:20 114.04795:16 114.0551:18 130.05246:62 132.04755:20 154.04988:20 156.97565:22 160.98126:21 184.98233:16 192.06528:17 226.07518:17 238.07622:88 239.08412:17 256.08942:42 274.05258:27 274.08389:17 743 810 931 3409 3527 3667 2250 2316 2235 2985 3283 3229 1620 1734 1856 2847 2732 2736 1860 1945 2268 2309 2231 2473 3070 3284 3008 1364 1403 1639 1840 1807 1814 1579 1897 1458 2066 2402 2396 1638 1506 1648 2090 2365 1816 1384 1294 1539 1411 1703 1573 2231 2630 2440 2499 2377 2407 2663 2881 2617 1845 1990 2101 3171 3430 3140 1694 1639 6647 34220 48945 36460 9671 9240 9384 X686 686 Root_Pos_429 429 9.49 275.2017 Query-1283_NT_Root_Pos-1079 C18H26O2 26.22901325 3.843223997 [M+H]+ 1 TRUE C18H26O2 NA NA NA -1 -1 623.8831 824.168 500 Pna_17_R20_1_FDDAp 275.20154:11584 276.20489:2329 277.20825:2598 79.0545:46 89.50808:23 91.052:18 91.06516:17 95.08621:33 97.09412:16 107.0541:19 107.0816:17 107.08957:27 109.10277:17 109.10806:41 117.0659:17 121.09956:20 131.08746:16 133.10068:17 135.11351:26 149.08806:16 150.09912:16 155.08667:26 159.12111:89 163.10815:18 170.99654:16 191.10715:18 195.13438:20 221.16002:18 221.92236:19 257.1925:72 275.15564:24 275.1806:74 275.19769:524 2293 2261 2372 6010 5715 5655 35458 35619 33836 16260 16503 15545 7248 7040 7337 17850 17953 16713 9636 9625 10436 8867 8876 8885 4678 4637 4540 15912 16069 16044 3258 3462 3189 1357 1648 1655 2267 2367 2268 6073 5836 5784 26617 26240 26542 3331 3663 3235 17328 17114 16756 12415 12285 12040 13845 15084 13977 9670 9428 9869 11584 13275 13280 12433 12961 13061 4238 3932 11408 47959 47984 47047 14923 14986 14213 X687 687 Root_Pos_432 432 1.96 276.1453 Query-1287_OS_Root_Pos-925 N-(1-Deoxy-1-fructosyl)isoleucine 3.899597238 1.636484366 [M+H]+ 1 TRUE C12H21NO6 Fructosamine peptides VYGRYVGDPYFVCA-UHFFFAOYNA-N O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC -1 -1 884.2057 779.5146 526.3158 Est_1_R10_2_FDDAp 276.14453:12231 277.14788:2220 278.15124:298 83.62006:21 85.02839:24 86.09241:79 88.03971:36 97.02793:20 98.09274:51 101.06079:24 112.04206:39 114.43018:18 115.03781:17 121.06931:60 127.04082:70 128.3886:16 129.06439:53 132.0941:63 132.10628:73 143.05634:17 144.06395:16 144.09312:25 144.10014:18 150.67114:17 161.07283:17 164.06622:18 184.05769:18 189.96989:16 194.12106:30 212.12054:74 229.96548:16 230.12364:17 230.13577:210 231.13387:17 231.14481:28 258.13474:190 258.15863:21 259.13553:58 276.14075:561 3558 3638 3475 10578 11190 10508 10737 9434 9773 4321 4031 4205 8198 8491 8600 7219 7944 6821 7841 7694 8156 7654 7030 6886 8517 7977 8294 7173 7364 7684 12375 12231 11846 7470 6912 7239 8470 8424 9121 8013 7638 8037 5569 5349 5279 9650 9337 9761 8130 8283 8962 8569 7837 8664 9297 9666 9268 6194 6640 6608 10485 10345 9699 9915 10383 11796 13555 12792 68 25 31 16 48 85 106 X688 688 Root_Pos_438 438 9.09 277.2173 Query-1318_AC_Leaf_Pos-925 FA 18+3+1O(?9(10)-EpODE) 6.123574144 2.330680174 [M+H]+ 0.96 TRUE C18H30O3 Oxydized fatty acids JTEGNNHWOIJBJZ-UHFFFAOYNA-N O=C(O)CCCCCCCC1OC1(CC=CCC=CCC) -1 -1 787.6384 711.2671 250 Pna_17_R20_1_FDDAp 277.21808:4016 278.22143:749 279.22479:346 79.0576:24 93.06012:17 93.06784:17 107.09419:34 121.10011:21 131.08281:25 135.11917:23 149.12686:24 177.13297:17 193.12662:18 207.1422:21 277.21671:185 1170 1167 1172 2120 2087 2211 5839 5399 5466 5418 5357 5926 2740 2845 2783 5399 4943 5276 3096 2999 3074 2246 2335 1956 2764 2508 3056 3804 3158 4025 1535 1825 1907 1051 1154 1255 1620 1497 1573 2296 2236 1964 6059 6442 5929 2028 1916 2271 3929 3917 3904 2833 2770 2767 4404 5039 4710 2865 2475 2640 4016 4041 4132 4623 4949 4854 1883 1781 36 35 37 25 78 77 96 X551 551 Root_Pos_44 44 2.49 128.1444 DL-Coniine DL-Coniine 5.728926622 2.68456948 [M+H]+ Highly correlated with 261(0.96) 1 TRUE C8H17N Alkaloids and derivatives NDNUANOUGZGEPO-UHFFFAOYNA-N CCCC1CCCCN1 MS/MS spectrum is matched but RT is different -1 -1 879.0315 879.0315 1000 Br_0_R15_3_FDDAp 128.14511:3164 129.14846:422 130.15182:0 69.07121:24 128.14505:73 1648 1973 1795 9447 9442 8665 3648 2987 3181 3876 3819 3940 2631 2071 2239 2894 2827 2553 3742 3807 3670 3723 4201 3477 4623 4565 4539 3035 3273 3259 1947 1955 2195 3113 3246 3403 3398 3060 2890 3508 3454 3018 5269 4954 5485 2679 2905 3164 5422 5573 5641 3816 3827 3519 4835 4846 4993 4284 4200 4380 3712 3455 3664 3549 4374 4621 2031 2024 208 109 121 174 611 456 633 X690 690 Root_Pos_446 446 10.27 279.1591 Dibutyl phthalate Dibutyl phthalate 11.2755102 6.242937853 [M+H]+ Highly correlated with 283(0.98) 430(0.98) 0.02666667 TRUE C16H22O4 Benzoic acid esters DOIRQSBPFJWKBE-UHFFFAOYSA-N CCCC[O]C(=[O])C1=C(C=CC=C1)C(=[O])[O]CCCC MS/MS is matched (from public library) -1 -1 608.5146 864.0255 1000 Col_0_R00_3_FDDAp 279.15958:1015 280.16293:326 281.16629:48 116.97413:16 149.00444:17 149.01517:96 149.02544:112 181.96863:16 205.08344:64 264.37698:56 1105 923 1015 150 177 179 170 113 129 136 173 149 152 215 185 155 111 164 111 106 142 138 123 177 163 172 168 123 134 137 352 482 425 640 852 864 927 977 912 153 184 218 164 132 124 579 385 441 431 502 502 97 135 155 240 370 339 197 119 199 325 280 194 120 129 133 385 399 340 290 215 310 933 958 1027 X552 552 Root_Pos_45 45 1.62 130.0507 Query-88_ST_Tuber_Pos-30 Pyroglutamic acid 8.109832842 3.013959437 [M+H-H2O]+ 0.12 TRUE C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-UHFFFAOYNA-N O=C(O)C1NC(=O)CC1 -1 -1 730.8907 662.9147 800 Ts_1_R07_2_FDDAp 130.05081:71000 131.05416:4735 132.05752:551 74.54469:18 84.04572:2659 85.04457:35 85.39934:17 85.96012:39 85.97717:22 103.0595:25 130.02559:16 130.05031:2359 20368 16673 16712 26002 27365 21548 52842 54475 38518 56140 40092 39019 38157 39080 37585 68798 72759 51398 25446 25327 17515 81812 71000 82477 21654 21021 17045 33126 32422 25944 38444 36958 32781 55201 52274 53329 11726 16157 14907 65943 54754 67567 21571 22180 21364 12481 20332 16904 13360 12898 13370 18740 19032 18627 47493 31740 32553 39888 40457 39841 30073 31981 19751 18774 23754 15547 10169 10293 1278 874 907 877 1575 1751 1591 X553 553 Root_Pos_46 46 1.72 130.0508 Query-89_LE_Ripe_Pos-61 Pyroglutamic acid 5.936768802 2.834835234 [M+H]+ May be [M+H]+ of Alignment ID: 403; 1 TRUE C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-UHFFFAOYNA-N O=C(O)C1NC(=O)CC1 -1 -1 866.8856 841.6688 571.4286 Kas_2_R17_2_FDDAp 130.04987:19032 131.05322:1266 132.05658:177 56.05086:20 68.99855:21 84.04526:814 85.04765:38 88.98149:21 129.01828:18 130.04413:141 25939 27868 27307 26002 27365 29191 55443 57107 56659 56184 60401 63476 38157 39080 37585 68798 74368 73944 25880 25327 27110 82975 82160 85252 21654 21021 20290 33126 32422 33771 38444 36958 39906 55201 52274 53329 20074 20328 18841 66598 64514 71510 25566 28345 26495 19787 20332 20222 16905 16347 17027 18740 19032 18627 47493 46634 48106 39888 40457 39841 30073 31981 29675 25488 24130 26947 15162 14359 3142 1765 1636 1795 3095 3486 3179 X692 692 Root_Pos_460 460 4.42 287.0564 Query-1403_GU_LeafStem_Pos-1186 Kaempferol 98.33210332 7.489600899 [M+H]+ 0.92 TRUE C15H10O6 Flavonol O-glycosides-Flavonol+3O IYRMWMYZSQPJKC-UHFFFAOYSA-N O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3 -1 -1 731.2193 712.5181 705.8824 Ty_0_R24_1_FDDAp 287.05603:25219 288.05938:6813 289.06274:1372 68.99985:17 91.78486:16 92.05954:18 95.01322:26 103.0565:20 105.03719:109 107.05107:34 114.05663:16 121.02971:69 121.0376:19 122.03934:19 125.0272:18 129.06363:18 135.03729:18 137.0275:54 147.03926:45 152.97655:25 153.01151:40 153.02052:138 153.02997:29 155.06949:30 157.06429:36 157.07605:23 158.06702:33 161.05292:16 165.02014:51 166.03542:16 167.02036:17 167.05087:20 168.05063:16 171.04047:32 171.05484:34 176.08022:20 184.0527:22 185.06317:30 186.06232:24 189.02177:17 189.05067:18 201.964:17 203.97:20 207.68649:23 211.04759:39 213.05113:33 214.0695:20 231.05159:23 231.07858:20 232.07436:18 241.04483:24 243.07349:18 253.25394:21 258.05939:59 259.0639:17 269.21057:20 285.42639:19 286.9996:20 287.0553:3297 3874 4009 3949 11355 11087 10968 5811 5790 6251 2238 2604 2468 7556 7672 7366 5458 5504 5072 2395 2169 2236 2570 2728 2630 4066 4129 3923 2584 2460 2556 3482 3681 4000 3292 3352 3239 270 336 397 3692 3571 3558 2006 1976 1827 296 394 314 7476 7641 7604 3587 4019 3686 6033 6098 6532 3356 3533 3267 2353 2386 2270 1584 1819 1709 9632 10208 384 290 262 285 445 510 505 X695 695 Root_Pos_464 464 5.37 287.0569 Luteolin Luteolin 10.07575758 2.078125 [M+H]+ 0.4133333 TRUE C15H10O6 Flavones IQPNAANSBPBGFQ-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 -1 -1 753.0828 857.8731 400 Sha_R04_1_FDDAp 287.05569:1135 288.05904:242 289.0624:101 153.0218:17 169.90982:16 286.04199:20 287.04547:40 287.05536:126 960 1066 1045 1793 1661 1636 1682 1475 1388 1237 1056 968 1135 1231 1035 818 690 714 1247 1047 1000 653 709 803 457 544 559 409 302 393 561 544 593 820 663 691 330 226 329 937 1066 923 700 733 731 246 197 223 1258 1207 1344 1995 1889 1775 1421 1363 1221 1073 943 963 1008 1082 1157 466 575 645 1281 1542 4243 2956 2887 3094 4930 5153 5154 X696 696 Root_Pos_471 471 4.67 289.0716 Eriodictyol Eriodictyol 93.90697674 19.32057416 [M+H]+ 0.08 TRUE C15H12O6 Flavanones SBHXYTNGIZCORC-ZDUSSCGKSA-N OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1 MS/MS spectrum is matched but RT is different -1 -1 740.2028 792.5492 437.5 Mr_0_R19_1_FDDAp 289.07104:4038 290.07439:1134 291.07775:235 89.04192:29 91.05943:19 105.05908:30 135.03864:16 139.04382:33 145.02597:20 152.0708:17 153.01918:155 160.07722:16 163.04198:16 179.03844:53 229.05046:20 269.11008:20 289.07043:294 82 88 74 380 488 499 209 184 178 717 717 590 71 51 86 261 238 354 277 270 171 102 58 82 554 579 615 118 120 122 1593 1355 1184 78 89 96 182 199 133 128 181 217 153 327 245 55 42 54 699 736 900 42 53 52 325 347 371 4038 3984 3730 101 105 112 743 697 665 245 271 103 112 64 107 158 186 89 X697 697 Root_Pos_472 472 5.42 289.0718 Eriodictyol Eriodictyol 4299 55.83116883 [M+H]+ 0.04 TRUE C15H12O6 Flavanones SBHXYTNGIZCORC-ZDUSSCGKSA-N OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1 -1 -1 837.2937 813.9122 375 Mr_0_R19_1_FDDAp 289.07202:4129 290.07537:805 291.07873:121 79.05632:31 111.01102:20 117.02618:16 117.03284:30 135.04826:17 153.01778:112 153.02586:113 163.041:57 177.0179:18 262.11029:16 287.06015:25 289.0668:259 31 27 23 145 195 113 65 115 90 245 293 373 32 48 18 157 131 141 95 98 140 44 25 30 92 123 122 69 55 73 401 373 300 32 23 17 140 78 64 30 41 39 134 134 72 0 32 9 477 517 506 39 44 76 43 68 108 4129 4299 4229 44 41 38 356 241 281 64 82 994 507 482 506 847 705 697 X698 698 Root_Pos_479 479 9.49 293.2121 Query-1476_GM_LeafStem_Pos-863 FA 18:4+1O(?12-oxo-PDA) 22.61956522 3.774486094 [M+H]+ 0.8266667 TRUE C18H28O3 Oxydized fatty acids PMTMAFAPLCGXGK-UHFFFAOYNA-N O=C(O)CCCCCCCC1C=CC(=O)C1(CC=CCC) -1 -1 502.4066 717.3414 375 Mib_22_R03_2_FDDAp 293.21173:5860 294.21508:1269 295.21844:365 93.06941:14 93.07515:39 94.06686:22 95.0957:44 105.07514:30 107.08326:21 107.09184:19 111.07991:28 117.07169:29 121.09832:16 131.07916:20 141.07013:28 147.11331:19 149.08835:22 149.09715:57 151.97914:26 157.09354:16 159.11838:17 163.15775:16 171.09097:19 172.10728:22 179.01669:25 257.1918:44 275.2009:116 275.21158:90 276.21179:16 276.22708:20 277.21603:30 293.21033:136 777 890 943 2007 2058 2066 12486 12258 11971 5673 5860 5605 2722 2456 2387 6677 6139 6122 3852 3432 3603 2994 2924 3173 1618 1750 1635 5584 5769 6021 1220 1218 1078 689 551 614 944 959 858 2218 2035 2258 9195 9419 9251 1301 1318 1162 6359 6214 5983 4409 4375 4215 5059 4926 4876 3723 3566 3565 4462 4610 4793 4454 4990 4436 1543 1440 1954 1292 1325 1411 1876 1937 1998 X699 699 Root_Pos_480 480 1.96 294.1558 Query-1496_AC_Bulb_Pos-884 N-(1-Deoxy-1-fructosyl)isoleucine 4.116071429 1.630896226 [M+H]+ 0.9866667 TRUE C12H23NO7 Fructosamine peptides VYGRYVGDPYFVCA-UHFFFAOYNA-N O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC -1 -1 798.366 734.7082 411.7647 Est_1_R10_1_FDDAp 294.15372:4149 295.15707:796 296.16043:81 81.03173:17 86.09721:43 88.04224:20 128.10432:33 128.11232:17 132.10194:34 139.43964:16 143.06885:32 144.10023:20 156.06493:56 212.13164:29 230.13229:45 230.14424:63 231.14253:21 258.13525:53 258.1452:26 272.11533:16 276.14761:159 277.15265:20 278.16003:26 1103 1150 1007 3264 3447 3182 3113 3194 3014 1370 1265 1437 2590 2755 2646 2347 2279 2271 2544 2266 2581 2304 1828 2267 2520 2300 2473 2414 2291 2430 4149 3777 3721 2343 2037 2098 2427 2643 2433 2517 2631 2226 1674 1553 1732 2787 2882 2969 2422 2627 2845 2621 2515 2649 2963 3085 2837 1783 2005 2035 3223 3127 2924 3268 3466 3569 3923 3822 3444 2156 2156 2045 7266 6918 7493 X700 700 Root_Pos_482 482 10.13 295.2275 Query-1517_NT_Root_Pos-1288 FA 18:3+1O(?9-OxoODE) 22.85450346 3.065675341 [M+H]+ 0.04 TRUE C18H30O3 Oxydized fatty acids LUZSWWYKKLTDHU-UHFFFAOYSA-N O=C(O)CCCCCCCC(=O)C=CC=CCCCCC -1 -1 716.6371 760.0062 583.3333 Got_7_R16_3_FDDAp 295.22751:9573 296.23086:2790 297.23422:477 69.0743:42 70.07281:16 79.0559:28 81.03344:96 81.06779:26 81.07212:37 93.063:21 93.06989:57 95.08668:43 95.09131:19 105.07137:40 107.08781:72 109.09959:30 109.26205:16 117.06991:18 121.09747:19 122.10619:17 133.0956:18 137.10005:23 143.08946:16 145.09618:22 147.10712:29 147.11716:42 151.11307:116 152.10928:22 153.04048:17 153.09882:21 157.10928:33 166.12328:17 171.10254:17 171.12393:23 175.14903:36 180.15388:20 185.13176:22 187.1082:19 193.11874:18 199.15015:38 209.14316:17 221.15118:20 232.21065:20 241.19617:18 242.19312:39 272.69138:20 277.2175:588 278.21713:135 279.22672:28 280.23242:16 295.22363:48 1699 2069 1886 4671 5394 5361 19601 18989 19792 10260 9542 9311 4822 4876 5443 12338 11862 12068 6560 6091 6456 7861 8172 8744 3519 3488 3564 10200 9956 10062 2844 2850 2863 865 950 1088 1931 1784 1755 4054 3885 4242 18017 17366 16550 2535 1299 2708 9986 11955 9573 8553 9054 9011 11199 10246 9028 5298 5842 5337 8380 9862 10006 6780 7351 7173 3351 3115 1437 2156 2156 2045 7266 6918 7493 X701 701 Root_Pos_483 483 10.07 295.2277 Query-1515_NT_Root_Pos-1287 FA 18:3+1O(?9-OxoODE) 22.85450346 3.065675341 [M+H]+ May be [M+H]+ of Alignment ID: 439; 0.96 TRUE C18H30O3 Oxydized fatty acids LUZSWWYKKLTDHU-UHFFFAOYSA-N O=C(O)CCCCCCCC(=O)C=CC=CCCCCC -1 -1 729.8174 810.0076 638.8889 Bla_1_R14_3_FDDAp 295.228:16512 296.23135:5338 297.23471:883 67.05783:31 71.08305:16 81.03329:60 81.06713:17 86.07179:18 91.05442:37 93.07233:59 95.0516:92 96.0561:27 105.07068:50 107.08807:43 109.06786:49 109.10709:16 113.10144:16 117.07047:16 119.08759:50 121.06821:44 121.09995:34 122.0733:16 123.08701:25 123.12666:23 129.07353:50 133.10507:62 134.30042:34 135.06967:50 135.11748:46 135.12216:27 147.0834:26 147.11336:54 147.12279:52 149.13596:26 151.11748:226 153.09238:46 157.10092:21 158.11067:16 161.09656:17 161.13914:20 165.0972:27 171.11971:17 175.11324:18 179.14449:44 186.14542:41 191.13724:27 199.14682:25 207.13754:49 216.1918:52 217.16536:16 231.22116:32 241.19963:20 242.21039:21 247.20634:24 249.16814:16 259.20944:16 275.21356:17 277.17938:19 277.21741:891 278.21738:81 278.22595:150 279.21249:18 279.22699:26 281.38196:16 295.22772:180 1699 1958 1942 4671 5394 5361 19601 18989 19792 10260 9542 9311 4822 4876 5443 12338 11862 12068 6560 6091 6456 7861 8172 8744 3519 3488 3284 10200 9956 10062 2844 2850 2863 865 950 1088 1931 1784 1816 4054 3885 4242 18017 17366 16512 2350 2664 2708 9959 11955 9573 8553 9054 8919 11199 10246 9028 5298 5842 5337 8380 9862 10006 6780 7351 7173 3351 3115 3782 2702 3080 2898 8522 8108 8094 X702 702 Root_Pos_485 485 2.7 298.0978 Query-1539_AC_Bulb_Pos-907 5'-S-Methyl-5'-thioadenosine 2.812121212 1.420408163 [M+H]+ 1 TRUE C11H15N5O3S Thioadenosines WUUGFSXJNOTRMR-UHFFFAOYNA-N OC3C(O)C(OC3(N2C=NC=1C(=NC=NC=12)N))CSC -1 -1 667.8106 657.3897 157.8947 Mr_0_R19_2_FDDAp 298.09729:3601 299.10064:430 300.104:298 119.03566:16 136.05463:102 136.06349:273 136.07285:20 180.93594:16 227.01033:25 263.17459:17 298.08133:21 5115 4785 4600 6194 6620 6057 3737 3600 3503 5329 5127 5384 6960 6504 6591 4900 5095 4926 4776 4274 4079 4499 4463 4679 4488 4915 4886 5713 4865 5781 5503 5177 4521 5892 6798 6571 3388 4002 4018 5341 4703 5165 2811 2539 2474 4006 4588 3968 4013 3963 4254 4909 6369 5612 5018 5466 4745 3824 3601 3472 5690 5762 5900 3286 3371 3133 4759 4970 1342 974 1061 1079 3308 3246 3438 X705 705 Root_Pos_500 500 2.07 306.1018 Query-1593_OP_Root_Pos-831 Covicine 3.128111517 1.486358619 [M+H]+ 1 TRUE C14H15N3O5 Isouramil O-glycosides JJWYIMQKLTVAGZ-UHFFFAOYNA-N O=C2NC(=O)C(OC1OC(CO)C(O)C(O)C1(O))=C(N)N2 -1 -1 797.9828 897.2111 692.3077 Tamm_2_R22_2_FDDAp 306.10123:5953 307.10458:1184 308.10794:659 69.03186:30 85.02756:69 97.02766:25 99.01208:16 99.04677:40 115.04104:20 126.03112:48 126.03915:98 127.04276:59 127.05316:16 128.03989:17 144.04999:538 145.0274:19 145.03705:20 145.05339:24 146.03867:25 147.04449:18 174.0761:21 186.06792:18 186.0744:17 189.12637:18 217.34547:17 254.87462:24 288.08676:39 306.10104:456 7503 7210 7554 3552 3665 3508 8163 9091 8820 6791 7184 6973 7270 8049 7635 7035 7736 7380 3116 3012 3068 4684 4721 5051 6131 6078 5332 9413 9091 8894 5902 6263 5958 4489 4547 4394 6188 5072 5602 5758 6046 6056 8797 8270 8535 6341 6285 6600 6294 6086 6414 8717 8605 8904 5987 6819 6854 7950 8650 9425 7696 7226 7594 7199 7832 7400 6121 5953 346 184 193 202 781 582 660 X707 707 Root_Pos_521 521 7.56 316.2855 Query-1677_GG_Root_Pos-1543 Dehydrophytosphingosine 2.234964322 1.467536814 [M+H]+ 0.9733334 TRUE C18H37NO3 Phytosphingosine CQKNELOTFUSOTP-UHFFFAOYNA-N OCC(N)C(O)C(O)CCCC=CCCCCCCCCC -1 -1 910.9519 824.1281 500 Bla_1_R14_1_FDDAp 316.28467:3110 317.28802:603 318.29138:121 60.04387:20 241.18176:20 280.25653:45 298.27985:23 316.28131:210 2351 1961 2033 3120 3218 3583 2979 2902 2603 2741 2769 2948 2762 2628 2797 3567 3914 3694 3096 3171 3087 2719 2443 2751 4028 3716 3746 2606 2926 3271 3512 3376 3865 3487 3707 4012 2732 2434 2740 2454 2646 2676 3110 2978 2983 3940 4158 4232 3293 3266 3245 2937 2813 3088 2333 2151 2049 2760 2836 2568 4111 3925 3939 3166 2579 2988 4385 4350 719 973 945 1025 1046 1047 1073 X708 708 Root_Pos_523 523 4.47 317.0669 isorhamnetin isorhamnetin 57.56028369 4.694042799 [M+H]+ 0.7333333 TRUE C16H12O7 Flavonols IZQSVPBOUDKVDZ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 MS/MS spectrum is matched but RT is different -1 -1 800.0317 872.8417 764.7059 Got_7_R16_3_FDDAp 317.06696:8116 318.07031:2130 319.07367:334 121.03383:18 136.01555:32 137.96417:20 153.00809:29 153.01816:79 161.06386:17 184.04118:18 193.04677:44 203.03952:46 211.0612:18 217.0567:25 217.85725:25 228.04787:37 228.7798:18 230.04822:16 245.04225:18 245.0518:35 246.04735:28 246.06654:22 257.04416:18 274.03668:18 279.03815:19 284.0473:16 285.04129:17 302.02557:20 302.03915:18 302.05045:16 303.05798:17 304.04376:24 317.02472:51 317.06555:793 822 823 839 1942 1729 2066 1950 1992 1980 1802 1861 1900 1087 1142 1420 2915 2307 2554 1546 1527 1511 479 509 356 4577 4870 4466 1132 1224 1124 2775 2962 2856 662 648 564 538 462 587 921 990 1030 1817 1976 2199 203 140 193 7974 7748 8116 1542 1529 2034 1657 1933 1647 3138 3121 3677 1097 1041 1048 1859 2707 2386 2482 2559 929 765 797 745 1561 1523 1312 X709 709 Root_Pos_528 528 7.86 318.3011 Query-1697_ZM_Leaf_Pos-788 Phytosphingosine 2.84452975 1.590128755 [M+H]+ 0.9333333 TRUE C18H39NO3 Phytosphingosines AERBNCYCJBRYDG-UHFFFAOYNA-N OCC(N)C(O)C(O)CCCCCCCCCCCCCC -1 -1 716.2599 849.0602 1000 UKNW06_460_R23_1_FDDAp 318.30154:1931 319.30489:520 320.30825:24 257.11459:18 300.29279:16 301.27567:19 318.29941:160 1828 1722 1586 1934 2043 2151 1599 1652 1673 1041 1432 1512 1647 1717 1766 2049 2186 1864 1968 1750 1678 2091 2155 2261 2775 2760 2642 2680 2517 2843 2569 1562 2551 2389 2584 2791 2044 2183 1934 1377 1455 1661 1123 1630 1742 2618 2816 2657 2069 2198 1984 1566 1518 1531 1443 1582 1278 1913 1858 1778 2148 2106 2217 1138 1057 1565 2824 2486 1852 1172 1155 1167 1930 1902 2049 X710 710 Root_Pos_555 555 1.77 332.1346 Query-1807_ST_LeafStem_Pos-1203 C14H21NO8 4.402777778 2.053108808 [M+H]+ 0.32 TRUE C14H21NO8 NA NA NA -1 -1 561.4077 742.8701 461.5385 Sha_R04_3_FDDAp 332.13733:1473 333.14068:279 334.14404:0 108.07906:18 124.07388:29 130.04768:20 136.0553:18 152.07205:39 170.07654:22 170.08672:20 269.01486:21 285.99323:24 301.21674:16 305.00778:22 314.13025:28 331.00934:19 332.12869:135 653 724 721 1130 1233 1250 1059 765 1095 672 987 833 1585 1459 1473 906 898 1183 739 765 761 616 631 582 587 691 756 1380 1133 1248 1199 959 1220 1113 1245 1045 721 684 626 1054 1064 932 647 526 810 1151 1119 1259 622 601 744 698 771 571 556 515 359 664 668 562 811 610 773 602 752 679 772 975 243 135 199 187 283 568 411 X560 560 Root_Pos_57 57 1.91 132.1028 Query-101_OS_Root_Pos-94 Isoleucine 2.363699907 1.344955588 [M+H]+ 1 TRUE C6H13NO2 Isoleucine and derivatives AGPKZVBTJJNPAG-UHFFFAOYNA-N O=C(O)C(N)C(C)CC -1 -1 876.0343 876.0343 1000 Fei_0_R05_3_FDDAp 132.10272:13605 133.10607:1316 134.10943:21 86.0974:774 87.09849:19 87.1041:16 132.10019:192 12858 12285 11984 20020 19897 20290 13292 13511 12997 8921 9022 9429 15068 15501 14660 13919 14725 13605 14166 13978 14240 14152 13677 13900 16177 15579 16113 14786 15267 16063 19991 19373 19648 16297 16031 16342 14842 14476 16776 17457 18769 17832 9714 9558 10206 16791 16881 17446 15045 15125 15082 14202 14137 14093 15086 15880 15481 8583 8642 9361 16008 16129 16935 12880 13387 13464 17398 17638 4860 23002 21848 22219 23846 23098 23474 X561 561 Root_Pos_58 58 3.05 133.0657 4-Ethylbenzoic acid 4-Ethylbenzoic acid 3.614474929 1.838546679 [M+H-H2O]+ 1 TRUE C9H10O2 Benzoic acids ZQVKTHRQIXSMGY-UHFFFAOYSA-N CCC1=CC=C(C=C1)C(O)=O MS/MS is matched (from public library) -1 -1 915.4503 900.4917 800 Fei_0_R05_2_FDDAp 133.0659:5298 134.06925:989 135.07261:87 79.05628:17 103.05348:32 105.06989:40 133.06133:329 4170 3800 4027 3279 3475 3373 7641 6907 7085 4296 3189 3127 2517 2284 2113 5296 5298 5770 4156 3966 4568 2405 2226 2347 6111 5871 5278 3631 3751 3964 4720 4637 4871 4308 3818 4245 5471 5658 5672 3709 4438 4727 3367 2767 3087 4941 4771 4840 5815 5355 5612 2878 2669 2996 4866 4556 4158 2710 2799 2569 3940 3599 4282 3572 2784 3325 6339 6938 273 7365 8311 7676 260 73 50 X712 712 Root_Pos_591 591 9.25 342.3375 Query-1886_ST_LeafStem_Pos-1269 NA 2.986477115 2.013794716 [M+H]+ 1 TRUE C21H43NO2 NA NA NA -1 -1 826.1588 850.0913 666.6667 Pna_17_R20_2_FDDAp 342.33514:5116 343.33849:1190 344.34185:193 145.01498:26 283.23138:16 283.26584:490 284.27606:36 342.33215:358 3576 3273 3226 5469 5740 5214 4277 4350 5004 4396 4355 4231 5817 5944 6169 5952 5405 5447 5410 5925 5244 3836 3577 3787 4595 4861 4685 4050 3790 4007 3584 3366 3631 3968 4332 4674 3805 3212 3859 2883 3011 3055 3726 4057 3982 4877 5412 4702 6529 6889 6804 4096 3853 4267 4721 4551 4515 3102 3184 3106 4939 5116 5117 3742 3913 4149 8170 7838 369 7946 8603 8615 288 198 145 X537 537 Root_Pos_6 6 2.94 103.0551 Phenylacetaldehyde Phenylacetaldehyde 4.87972028 1.926559912 [M+H-H2O]+ 0.9466667 TRUE C8H8O Phenylacetaldehydes DTUQWGWMVIHBKE-UHFFFAOYSA-N O=CCC1=CC=CC=C1 MS/MS is matched (from public library) -1 -1 787.0857 762.9587 500 Mib_22_R03_1_FDDAp 103.05531:1214 104.05866:133 105.06202:16 57.59538:17 77.04321:40 103.05419:83 1641 1812 1811 1407 1668 1636 2718 2506 2111 1214 1531 1755 1809 1459 1463 2199 1794 2037 1514 1835 2026 910 714 1047 2193 2257 2102 1622 1654 1822 2186 1882 2089 2099 2605 2020 2907 2815 2800 1928 1644 1763 1272 986 965 1524 1571 1439 2166 1866 2163 1671 1624 1668 1852 2271 1967 1871 1519 1648 1937 1650 1934 1524 1151 1363 2156 2436 29957 45247 40962 48970 21821 23789 25387 X714 714 Root_Pos_608 608 8.72 353.2695 Query-1954_GM_Root_Pos-1730 C21H36O4 3.716101695 1.844374343 [M+H]+ 0.2133333 TRUE C21H36O4 NA NA NA MS/MS spectrum is matched but RT is different -1 -1 549.3788 830.7294 833.3333 Tamm_2_R22_2_FDDAp 353.27026:1730 354.27361:397 355.27697:18 79.05163:21 93.06689:30 107.08709:16 109.09754:19 131.08656:21 147.11903:18 149.12958:20 164.87248:23 186.42642:20 188.15115:20 261.21231:21 261.228:27 335.23257:22 353.25922:69 665 670 716 1217 1153 1135 928 986 798 1000 819 826 667 603 611 855 901 831 1077 1242 1139 698 782 775 1302 1323 1167 894 836 1092 841 735 907 1112 1164 1375 963 1024 875 771 911 786 529 471 558 1114 1076 979 1045 1092 951 1062 1094 1057 954 938 846 619 659 657 1034 1251 1154 954 995 1045 1754 1730 90937 154109 160747 152791 175176 169344 165652 X715 715 Root_Pos_625 625 5.83 363.2031 Cys-Ile-Lys Cys-Ile-Lys 228.4193548 5.097912167 [M+H]+ 0.6 TRUE C15H30N4O4S Oligopeptides KCSDYJSCUWLILX-UHFFFAOYNA-N CCC(C)C(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(O)=O MS/MS is matched (from public library) -1 -1 718.007 862.8987 500 Ty_0_R24_3_FDDAp 363.20877:4088 364.21212:572 365.21548:450 66.30588:18 91.05466:18 97.56055:32 133.10228:51 134.09937:23 135.10947:41 147.11069:25 175.14041:18 218.2036:17 363.17111:27 363.18616:68 363.20416:242 1321 1522 1536 993 1080 1127 1939 1790 1932 187 183 152 637 553 634 405 384 286 3023 2971 2913 50 35 69 7081 6999 7051 200 146 139 2681 2597 2847 6427 6402 6639 2489 2473 2545 2766 2334 2741 42 30 66 1259 1258 1418 2138 2381 2504 694 520 617 2682 2910 2797 661 491 545 1389 1336 1412 449 535 588 2524 2776 1385 3018 2979 3620 1215 1756 1605 X718 718 Root_Pos_699 699 3.51 433.1133 Kaempferol-3-O-rhamnoside Kaempferol-3-O-rhamnoside 108.7045455 5.673784104 [M+H]+ 0.1066667 TRUE C21H20O10 Flavonoid-3-O-glycosides SOSLMHZOJATCCP-AEIZVZFYSA-N C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O MS/MS spectrum is matched but RT is different -1 -1 740.4695 910.112 750 RRS_7_R09_2_FDDAp 433.11285:2013 434.1162:856 435.11956:190 73.40096:18 97.02496:69 213.05109:17 229.09505:20 277.142:16 287.06076:199 288.06015:16 433.10696:33 446 355 318 732 546 480 413 246 336 233 234 174 955 798 717 4660 4717 4783 279 265 134 1655 1502 1697 507 901 857 2021 2013 1934 1390 1458 1625 780 888 1145 631 664 843 223 242 254 354 281 258 43 145 86 944 1273 700 2948 2827 2965 1471 2214 1658 1858 2213 2025 210 203 222 1215 1069 1025 1437 1360 1163 4196 4111 3969 3545 3694 3635 X538 538 Root_Pos_7 7 4.02 103.0551 Phenylacetaldehyde Phenylacetaldehyde 2.535598706 1.414259928 [M+H-H2O]+ 0.68 TRUE C8H8O Phenylacetaldehydes DTUQWGWMVIHBKE-UHFFFAOYSA-N O=CCC1=CC=CC=C1 MS/MS is matched (from public library) -1 -1 761.9644 681.2819 500 RRS_10_R13_3_FDDAp 103.05514:1238 104.05849:181 105.06185:16 77.03872:19 103.04018:17 638 711 709 1169 1151 1481 1225 1389 1185 1265 1299 1347 955 786 708 1287 1327 1059 1209 1048 1119 617 657 684 819 910 1440 1244 1502 1309 1338 1200 1193 1105 1046 1210 1108 1144 1126 1150 1341 1238 902 812 896 868 831 889 1092 1224 1239 1064 1091 1099 935 827 1030 1083 1304 1299 1567 1536 1390 1104 1130 1054 776 789 95800 163507 160658 164545 190886 204371 220778 X719 719 Root_Pos_700 700 3.33 433.1133 Cyanidin-3-O-rhamnoside Cyanidin-3-O-rhamnoside 4.021666667 2.18129771 [M+H]+ Highly correlated with 888(0.98) 1 TRUE C21H21O10 Anthocyanidin-3-O-glycosides USWXMMRFOWNEOR-VWLKIGRWSA-O C[C@@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O -1 -1 922.2601 911.8619 833.3333 Fei_0_R05_3_FDDAp 433.11349:13137 434.11684:5616 435.1202:914 74.83865:49 111.00507:22 137.02969:17 153.01967:17 153.02596:24 154.03111:20 157.06068:16 161.02193:17 165.02138:23 166.01193:16 170.71138:16 175.07576:25 213.14774:23 238.31331:20 241.06177:28 242.1534:27 258.05963:17 276.66034:20 283.84943:24 287.05603:3033 288.02069:19 288.05475:316 288.06619:247 289.04938:57 433.08395:33 433.1124:681 15265 14360 15581 11495 12064 11354 17485 16823 15688 10456 10470 9655 8114 7104 7969 15583 14174 13137 5399 6357 5673 11773 12426 11389 11348 9304 10599 9484 6523 7243 10058 8484 8869 7726 8442 9255 8014 8886 7683 9298 10107 9172 7129 6940 8271 8453 8198 7776 12898 12626 13366 13556 13931 13547 14400 17674 13702 7794 7867 7681 10694 9665 9956 9224 8035 6049 20703 20486 140640 241512 218528 226122 212721 220404 228061 X720 720 Root_Pos_701 701 3.74 433.1134 Kaempferol-3-O-rhamnoside Kaempferol-3-O-rhamnoside 5.394244604 1.81452979 [M+H]+ 1 TRUE C21H20O10 Flavonoid-3-O-glycosides SOSLMHZOJATCCP-AEIZVZFYSA-N C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O MS/MS spectrum is matched but RT is different -1 -1 933.5778 933.7137 1000 Bur_0_R02_1_FDDAp 433.11304:26788 434.11639:11951 435.11975:2167 105.03348:30 110.10926:33 121.03136:16 121.03813:19 124.08492:17 129.05972:19 133.01346:17 133.03017:42 146.03845:21 147.03157:16 147.05322:24 147.06375:17 149.79399:25 153.01166:16 153.02174:20 154.03098:24 165.01082:22 165.02061:53 166.07199:16 168.64629:28 173.25728:25 201.0462:24 213.07019:44 214.05598:20 216.04373:26 221.01256:35 229.3797:20 234.86395:17 241.0457:20 243.06911:16 258.05563:18 286.93851:18 287.01932:17 287.05548:7171 287.14377:16 288.05887:885 289.06155:132 289.62143:17 290.07449:19 291.06183:16 291.0737:36 292.81976:20 301.51907:22 321.13327:23 322.15121:28 323.14529:16 325.64038:22 347.12582:32 348.10797:18 348.13101:16 349.29163:44 354.42862:16 419.15701:20 424.73923:16 433.04526:16 433.11072:1266 20046 20620 19878 33562 31530 30199 26788 29345 27910 26327 26073 26509 29472 26669 29892 20749 20278 21883 27882 20661 24501 21682 20798 21258 13251 17033 15813 13476 12853 13985 17577 18193 15993 20710 18246 16490 15396 17506 13164 34806 36710 35766 13224 11625 11098 7168 7577 6949 18494 14651 15726 20681 22371 25049 27827 26766 25329 24964 22613 22517 20241 17821 20544 12417 11994 10973 19198 20569 1542 1864 2050 1939 2050 2267 2332 X721 721 Root_Pos_702 702 4.03 433.1134 Kaempferol-3-O-rhamnoside Kaempferol-3-O-rhamnoside 13.63709677 2.395184136 [M+H]+ 0.84 TRUE C21H20O10 Flavonoid-3-O-glycosides SOSLMHZOJATCCP-AEIZVZFYSA-N C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O -1 -1 877.2015 933.4561 1000 RRS_10_R13_2_FDDAp 433.11487:3595 434.11822:1232 435.12158:429 91.05714:16 163.06706:21 165.01196:20 166.07028:22 185.06714:23 268.09079:24 287.05576:782 288.06076:127 289.06479:16 433.07425:17 433.09689:86 2653 2959 2997 2087 2031 2055 3024 3309 3292 1396 1434 1474 3640 3348 3309 3290 3408 3249 1450 1457 1493 3168 3110 3302 904 760 1279 2361 2460 2884 2053 1820 1796 1591 1350 1461 1025 801 1043 3476 3595 3644 1582 1453 1378 398 396 371 2149 2534 2575 2995 3588 3394 3934 3316 3729 1061 749 795 2221 2158 2254 1054 1180 1373 2118 1833 18741 59788 57840 59162 33099 29438 31761 X722 722 Root_Pos_703 703 5.37 433.1135 Kaempferol-7-O-rhamnoside Kaempferol-7-O-rhamnoside 9.526119403 1.992196645 [M+H]+ 0.88 TRUE C21H20O10 Flavonoid-7-O-glycosides HQNOUCSPWAGQND-UIXBWGQISA-N C[C@H]1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O -1 -1 872.4335 926.7894 1000 Kas_2_R17_2_FDDAp 433.11414:4852 434.11749:936 435.12085:220 153.01982:17 165.01965:16 204.08783:18 213.05815:18 262.22949:26 287.04034:89 287.05875:962 288.0535:110 288.06989:105 289.0668:26 335.26053:20 408.28833:22 433.06119:16 433.11212:104 2563 2960 2548 4778 5106 4685 3697 3418 4064 2596 2883 2734 2921 3162 3280 1874 1881 1980 2883 2925 2891 2044 2052 2118 1417 1248 1689 928 977 898 1405 1352 1578 1610 1777 1857 979 638 840 2888 2761 2490 1991 1913 1851 766 535 538 3014 3332 3024 4879 4852 4512 3473 3589 3325 2799 2841 2831 2623 2284 2692 1584 1876 1758 3839 3623 8873 20498 20185 20669 21167 21039 21922 X723 723 Root_Pos_706 706 4.58 435.1298 Query-2366_Naringenin-7-O-glucoside Naringenin-7-O-glucoside 78.57142857 10.73170732 [M+H]+ 0.08 TRUE C21H22O10 Flavanone O-glycosides-Flavanone+3O 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 -1 821.7549 820.1246 625 Cvi_0_R01_1_FDDAp 435.13:1045 436.13335:213 437.13671:147 119.0517:19 147.04857:31 153.01254:43 153.02258:40 179.34698:18 273.07492:149 274.07697:44 274.08627:38 278.16495:17 179 110 127 1045 1243 1257 205 146 212 253 211 129 386 205 437 148 187 180 289 208 261 154 120 139 284 296 314 87 141 88 878 845 897 178 162 155 180 155 232 35 62 72 148 171 105 27 42 33 590 438 510 308 319 358 355 426 430 1589 2200 2053 96 51 49 189 138 170 350 260 693 1835 1566 1491 1289 1237 1063 X724 724 Root_Pos_714 714 3.81 438.2393 Query-2388_ZM_Seed_Pos-387 "N1,N10-Dicoumaroylspermidine" 905.7142857 12.43137255 [M+H]+ 0.28 TRUE C25H31N3O4 Coumaric acid and derivatives QYBCBMVQSCJMSA-UHFFFAOYSA-N O=C(C=CC1=CC=C(O)C=C1)NCCCNCCCCNC(=O)C=CC2=CC=C(O)C=C2 -1 -1 779.2871 802.7157 428.5714 Bor_4_R06_3_FDDAp 438.24115:6340 439.2445:2836 440.24786:413 73.08497:16 119.04956:23 146.03429:19 146.08347:20 147.04137:121 147.05217:16 155.12303:17 186.10452:18 193.05229:33 193.12878:23 204.09825:84 204.11526:36 205.10794:16 218.11781:100 218.12677:43 221.13211:19 275.17145:17 290.07239:16 292.19281:18 292.20706:49 292.21774:29 348.12225:23 367.4183:33 418.15781:18 436.20032:20 436.23004:16 437.23483:17 438.23871:914 116 200 146 29 12 8 1677 1544 1145 262 228 255 202 234 197 3268 3265 3533 6217 5999 6340 557 671 645 839 1206 943 150 120 130 947 1060 1122 6 16 14 120 86 92 396 457 378 524 346 690 344 357 360 2483 1923 1970 483 510 493 620 517 589 17 26 50 323 305 208 629 598 397 1047 939 635 1303 1305 1499 1160 1136 1188 X725 725 Root_Pos_727 727 4.86 449.1075 Quercetin-3-O-rhamnoside Quercetin-3-O-rhamnoside 30.23170732 2.527013252 [M+H]+ 0.3866667 TRUE C21H20O11 Flavonoid-3-O-glycosides OXGUCUVFOIWWQJ-HQBVPOQASA-N C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O MS/MS spectrum is matched but RT is different -1 -1 799.3859 874.101 500 Bur_0_R02_2_FDDAp 449.10886:1245 450.11221:223 451.11557:77 175.12085:27 176.14043:21 267.10236:20 303.0188:17 303.04065:228 303.05447:107 303.0647:68 304.05051:73 304.06693:22 305.05151:18 363.02289:16 422.10571:19 449.10254:33 365 130 432 850 991 1028 1085 1245 1096 1434 1612 1262 1051 1028 1013 505 413 519 1878 1558 1882 521 683 555 861 918 875 194 254 251 1024 853 1175 295 243 282 488 561 536 970 1292 1248 981 976 972 81 86 130 2097 2472 2479 1195 1250 1205 1828 1750 1946 1554 1610 1687 1020 889 962 2145 2471 2400 1506 1098 7457 2782 2695 2953 12971 12657 11789 X728 728 Root_Pos_730 730 4.42 449.1082 Query-2448_Luteolin-4'-O-glucoside Luteolin-4'-O-glucoside 70.52272727 8.765536723 [M+H]+ 0.12 TRUE C21H20O11 Flavone O-glycosides-Flavone+4O UHNXUSWGOJMEFO-UHFFFAOYNA-N OCC1OC(OC2=CC=C(C=C2O)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O -1 -1 669.8333 919.0269 800 Got_7_R16_3_FDDAp 449.10864:1749 450.11199:530 451.11535:140 165.01471:20 191.02219:24 244.1696:16 287.03513:16 287.056:286 287.07361:57 288.05203:51 288.06497:43 289.056:16 415.0657:44 449.07965:57 449.09903:38 707 1023 708 2527 2587 2385 1426 1291 1409 528 513 551 1584 1720 1639 1101 1153 978 471 475 531 533 444 401 676 667 717 427 520 579 560 787 822 774 624 726 142 119 101 540 777 835 474 471 450 93 87 152 1463 1553 1749 842 847 748 1661 1277 1627 724 649 723 482 423 459 352 453 276 2297 2183 163 8427 7149 9270 198 133 177 X729 729 Root_Pos_731 731 4.23 449.1091 Kaempferol-3-O-glucoside Kaempferol-3-O-glucoside 70.97183099 9.998015873 [M+H]+ Highly correlated with 890(0.97) 0.04 TRUE C21H20O11 Flavonoid-3-O-glycosides JPUKWEQWGBDDQB-QSOFNFLRSA-N OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O -1 -1 836.9991 920.084 1000 Lov_5_R18_1_FDDAp 449.10858:5039 450.11193:1523 451.11529:342 69.03034:19 69.03709:29 77.49903:23 91.04321:63 97.02544:18 97.24058:16 103.85086:16 105.0315:25 111.01442:16 122.02821:24 127.03479:16 145.05547:20 153.01527:20 153.02812:16 155.06245:22 157.06158:17 165.0098:17 165.02542:17 202.32382:20 231.05698:20 232.59761:19 269.03809:18 277.17606:18 281.55392:18 286.99631:18 287.03726:151 287.05844:1520 288.05807:396 289.03284:23 289.05777:57 313.02371:27 449.0907:82 449.10336:63 968 1300 1213 335 388 293 454 360 504 778 680 620 169 242 266 287 185 225 883 864 720 496 380 393 690 725 558 924 986 649 744 1007 902 935 628 719 91 99 128 1279 1149 1529 532 448 377 107 70 160 967 1322 1183 177 118 249 5039 4634 4594 389 364 441 403 445 318 643 536 286 1685 1780 102 3486 2559 2911 14 26 20 X730 730 Root_Pos_736 736 9.95 454.2929 Query-2476_ZM_Seed_Pos-403 LysoPE(16:0/0:0) 3.557936508 1.723567859 [M+H]+ 0.9866667 TRUE C21H44NO7P LysoPE YVYMBNSKXOXSKW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC -1 -1 627.8802 545.821 333.3333 Col_0_R00_3_FDDAp 454.29407:3249 455.29742:1045 456.30078:210 83.08472:20 120.97342:16 155.00652:18 156.01372:24 313.28:47 436.2854:19 436.29831:21 446.638:28 454.2876:177 3392 3429 3249 1746 1517 1873 1958 1722 2076 1858 1628 1391 3706 3371 3272 1433 1585 1427 2214 1899 2022 2011 1962 1300 1675 1785 1666 2522 2752 2551 4129 4125 4000 3909 3758 4483 3760 2929 3255 3267 3141 3300 1656 1789 1780 2799 2980 2676 2601 2693 2461 2260 2109 2113 2879 2327 2777 1360 1363 1259 3172 3000 3039 1319 1604 1467 2922 3449 70 817 700 711 102 122 124 X731 731 Root_Pos_745 745 5.45 463.1224 Query-2527_AT_LeafStem_Pos-747 Swertiajaponin 18.18032787 3.290801187 [M+H]+ 0.04 TRUE C22H22O11 Flavone C-glycosides-Flavone+3O+1MeO+1Me DLVLXOYLQKCAME-UHFFFAOYNA-N O=C1C=C(OC=2C=C(OC)C(=C(O)C1=2)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4 MS/MS spectrum is matched but RT is different -1 -1 734.3929 808.6816 500 Mib_22_R03_1_FDDAp 463.12277:1012 464.12612:198 465.12948:16 95.01355:20 200.78625:16 274.04468:17 295.23203:16 303.04733:26 317.05847:165 317.08066:68 318.07416:24 367.14783:17 463.09537:23 143 91 144 239 385 454 1107 811 1109 1012 596 762 193 341 228 284 216 230 585 558 514 146 218 160 395 338 308 234 185 181 255 225 396 113 92 60 240 395 243 322 419 445 789 775 765 104 62 158 1081 988 933 669 649 635 400 446 424 600 601 379 291 309 337 647 525 616 246 183 2522 2160 2269 2376 5656 5370 5168 X734 734 Root_Pos_752 752 3.95 465.1028 Query-2534_LE_LeafStem_Pos-1513 Delphinidin 3-glucoside 142.8333333 7.98447205 [M]+ 0.3466667 TRUE C21H21O12 Anthocyanidin O-glycosides-Anthocyanidin+6O XENHPQQLDPAYIJ-UHFFFAOYNA-O OC=2C=C(O)C=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=[O+]C=3(C=2))C4=CC(O)=C(O)C(O)=C4 -1 -1 807.5334 854.1981 857.1429 Lov_5_R18_1_FDDAp 465.10394:5142 466.10729:2424 467.11065:688 127.03307:45 128.04448:24 145.05682:17 147.06729:16 151.0799:34 152.0748:20 153.05571:22 165.00421:16 165.02473:30 173.05928:16 177.05627:21 194.21216:18 205.05824:20 218.99333:21 223.63814:43 229.05:17 229.06256:21 258.04263:18 268.0657:20 274.05157:26 303.0517:1911 304.03833:16 304.05252:157 304.96249:18 305.04602:61 305.98962:17 317.04456:17 317.07016:16 319.05804:18 327.04837:18 345.99112:16 445.11407:16 463.11389:16 465.0939:104 755 572 571 35 71 102 213 165 165 711 612 861 67 83 53 154 105 211 2375 2309 2190 301 127 221 1756 1928 1786 1081 1027 1308 1798 2101 2117 407 333 306 86 41 63 816 690 737 1093 1040 1397 101 76 78 2568 2198 2420 51 101 70 5142 3436 4820 554 644 686 605 537 564 1243 1398 1345 1898 1606 10670 11347 11133 11875 18493 18559 17340 X735 735 Root_Pos_753 753 4.12 465.1031 Query-2533_Quercetin-3-O-glucoside Quercetin-3-O-glucoside 432.6 9.787330317 [M]+ 0.04 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 -1 637.0831 758.1075 181.8182 Ty_0_R24_2_FDDAp 465.10226:1978 466.10561:791 467.10897:238 145.04997:20 147.04964:23 179.92064:16 303.0488:553 303.06406:117 304.03046:23 304.05099:63 306.13904:22 307.04886:26 464.2081:37 72 125 61 347 340 228 282 324 338 269 228 327 167 198 177 499 393 364 152 69 255 66 47 49 298 390 276 96 172 170 234 221 252 4 78 41 36 53 65 214 103 168 148 335 340 15 16 10 794 947 1040 89 199 120 588 585 188 583 610 243 159 133 252 202 358 316 472 336 1113 839 783 885 605 682 646 X737 737 Root_Pos_765 765 8.79 476.2777 Query-2581_GU_Root_Pos-2499 NA 4.141156463 1.886134779 [M+H]+ 0.5466667 TRUE C30H37NO4 NA NA NA -1 -1 762.1785 706.7615 500 UKNW06_460_R23_3_FDDAp 476.27658:1653 477.27993:396 478.28329:50 201.02689:17 335.25485:21 336.26221:17 374.99915:23 458.27994:18 476.27493:125 1595 1611 1366 994 1072 1003 1242 1284 1288 1534 1350 1441 2116 1747 1912 855 820 715 912 892 1029 693 674 649 806 702 904 1142 1237 1387 2026 2056 2241 1750 1804 2435 1654 1710 2030 1528 1567 1466 774 757 587 1476 1548 1282 1359 1377 1432 1099 1175 1007 1161 1291 1318 802 678 741 1192 1256 1462 828 880 749 2170 1889 1782 2009 2179 2136 6394 6053 6531 X739 739 Root_Pos_770 770 9.22 478.293 Query-2592_ZM_Root_Pos-1157 LysoPE 18:2 5.576687117 1.948363211 [M+H]+ 1 TRUE C23H44NO7P LysoPE DBHKHNGBVGWQJE-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCC=CCCCCC -1 -1 900.3807 835.6142 727.2728 RRS_10_R13_3_FDDAp 478.29221:5579 479.29556:1457 480.29892:331 83.08536:16 95.08136:30 107.08803:29 109.10061:24 111.08221:26 133.09894:17 306.2746:24 337.21216:16 337.2684:189 337.28296:433 338.25885:29 338.28009:42 338.29068:136 339.27438:16 460.25632:21 478.28513:152 6177 5879 6597 5355 5538 5673 3801 4193 3955 3685 3477 3306 5809 5654 5925 3439 3428 2971 3438 3252 3100 2522 1915 2804 3675 3898 3818 5440 5132 5393 7651 8138 7658 5107 5301 5692 6130 6081 6041 5680 5792 5579 2005 2470 2249 5552 6210 5494 5626 5527 5429 3782 3772 3559 4869 4635 4047 2285 2068 2299 4800 4988 4843 1792 1933 2105 9316 8820 24678 38141 38386 37061 43199 43230 43251 X740 740 Root_Pos_773 773 4.46 479.1178 isorhamnetin-3-O-glucoside isorhamnetin-3-O-glucoside 104.44 5.688453159 [M]+ 0.12 TRUE C22H22O12 Flavonoid-3-O-glycosides CQLRUIIRRZYHHS-LFXZADKFSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 -1 -1 759.7084 798.6236 428.5714 Ty_0_R24_3_FDDAp 479.11755:1272 480.1209:797 481.12426:179 233.0191:34 302.04431:25 316.9816:29 317.0647:288 317.08115:55 318.05777:16 318.0715:57 318.08716:16 319.08798:17 431.09741:17 191 208 204 522 598 524 491 497 512 358 526 459 297 255 315 768 682 704 442 534 363 82 47 104 1076 1273 1398 227 256 418 777 843 757 174 258 122 144 99 115 259 201 202 405 559 632 36 40 24 2047 2282 2611 443 467 412 583 360 538 735 894 600 292 247 238 555 715 669 739 560 935 315 318 362 425 393 433 X741 741 Root_Pos_778 778 9.99 480.3074 Query-2600_ZM_Seed_Pos-447 LysoPE 18:1 11.30344828 3.930455635 [M+H]+ 0.04 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 -1 579.9324 839.5006 666.6667 Got_7_R16_1_FDDAp 480.3082:1639 481.31155:192 482.31491:36 83.08646:34 109.0994:26 149.13628:18 198.05241:18 332.92432:17 339.28299:151 340.29764:69 438.12183:16 480.28085:20 480.30753:66 566 447 429 302 330 288 222 200 195 566 676 658 186 180 144 363 327 395 448 521 466 382 338 422 313 336 382 720 684 689 629 514 590 469 460 417 324 485 462 173 239 199 361 371 415 919 634 915 1639 1400 1480 338 274 230 288 185 178 795 850 684 331 275 371 485 459 390 374 518 1123 453 317 361 404 420 455 X742 742 Root_Pos_779 779 10.16 480.3091 Query-2600_ZM_Seed_Pos-447 LysoPE 18:1 8.869565217 3.227118644 [M+H]+ 0.4 TRUE C23H46NO7P LysoPE PYVRVRFVLRNJLY-UHFFFAOYNA-N O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC -1 -1 635.5203 901.6103 1000 Ler_R11_1_FDDAp 480.31024:1342 481.31359:419 482.31695:118 155.0045:20 339.29437:21 462.28818:17 478.33084:23 480.26541:16 480.30386:78 895 1100 1183 321 586 527 510 518 392 1275 1124 1078 748 575 613 466 649 520 718 960 871 758 560 721 788 580 857 1176 857 1067 1127 1162 1222 1342 1171 1165 1197 1211 1225 786 566 670 833 738 503 1418 1307 1292 2521 2396 2856 972 790 918 716 690 697 1156 1201 1362 707 586 845 783 790 885 1030 1064 17667 18968 19564 19954 16880 17036 16848 X743 743 Root_Pos_795 795 9.99 496.3399 Query-2660_ZM_Seed_Pos-465 LysoPC 16:0 5.24246988 2.017971014 [M+H]+ 1 TRUE C24H50NO7P LysoPC ASWBNKHCZGQVJV-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC -1 -1 928.5396 854.4476 500 Tsu_0_R08_2_FDDAp 496.33984:3482 497.34319:1281 498.34655:114 86.09623:23 104.10813:112 125.00555:21 184.07274:132 184.08653:37 478.32486:19 496.29819:16 496.33618:449 10443 9293 9602 4076 4077 3832 2969 2822 2826 2289 2690 2620 7933 7154 7925 3031 2763 2497 3441 3337 3330 3427 3424 3315 3431 3482 4023 4023 4816 5268 10408 9968 9729 8379 7598 9270 9186 9793 10347 6051 5378 6461 2909 2476 2626 6632 6367 6581 5175 5456 5342 3824 4262 4369 4760 5132 5254 2366 2028 2429 6594 6370 6043 1991 2114 2147 7755 8832 16635 16369 16533 16696 19739 19549 20195 X571 571 Root_Pos_80 80 2.14 144.0487 5-(2-Hydroxyethyl)-4-methylthiazole 5-(2-Hydroxyethyl)-4-methylthiazole 3.733351831 1.936807255 [M+H]+ 1 TRUE C6H9NOS "4,5-disubstituted thiazoles" BKAWJIRCKVUVED-UHFFFAOYSA-N CC1=C(CCO)SC=N1 MS/MS is matched (from public library) -1 -1 886.2303 906.1581 833.3333 T540_R21_3_FDDAp 144.04892:12297 145.05227:1602 146.05563:1609 65.04089:16 97.02833:18 99.03557:17 112.01165:17 112.02098:40 113.03117:206 114.03206:56 126.03745:78 144.04857:1372 5677 5950 5599 4183 4499 4862 11737 11313 11338 9938 10724 10955 6522 6002 5733 8474 8650 8480 4813 5272 4166 10592 11682 11477 6749 5296 5714 7979 7932 7347 7531 6141 7100 3603 3765 3804 5481 6078 6208 10857 10304 11192 13129 11973 13455 6215 5766 5037 5596 5457 5061 8437 8319 6947 8479 9413 8836 9820 10227 9212 7618 7312 8012 13173 12660 12297 4474 4024 1126 185 270 221 340 339 445 X744 744 Root_Pos_806 806 4.45 503.1913 Query-2689_GM_LeafStem_Pos-1532 C26H30O10 30.89622642 2.422337278 [M+H]+ 0.6266667 TRUE C26H30O10 NA NA NA -1 -1 629.0705 654.2574 440 Mib_22_R03_1_FDDAp 503.19147:3275 504.19482:1273 505.19818:390 127.03754:29 133.06902:18 137.06178:178 138.06078:16 151.07095:20 163.05991:18 167.05008:20 175.06146:25 175.07457:22 175.08821:26 199.08252:23 235.07213:23 251.10158:39 260.07504:17 263.10019:21 291.10706:20 292.10483:16 308.11581:20 311.11551:49 311.14066:26 312.13025:19 313.13837:29 313.1506:32 323.12228:88 324.09015:16 324.13623:80 325.15216:16 341.13486:63 341.15543:17 371.07611:24 502.09015:20 503.15836:20 503.17508:75 1279 1196 1373 1440 1364 1460 2064 2020 2130 3275 2972 2888 2174 2274 2426 120 134 122 198 170 199 1147 981 1072 198 255 179 2028 2148 2164 268 248 361 531 607 447 2517 1159 2274 1666 1907 1514 1341 1356 1252 1729 1490 1651 207 223 235 1990 2268 2339 1909 2127 1853 563 572 680 1568 1371 1352 105 129 164 1914 1950 1717 1275 1242 1616 1650 1854 1852 X745 745 Root_Pos_807 807 4.05 503.1918 Query-2688_AC_Root_Pos-1717 C26H30O10 5.244290657 2.05310214 [M+H]+ 1 TRUE C26H30O10 NA NA NA -1 -1 685.483 790.2032 629.6296 Mr_0_R19_2_FDDAp 503.19263:5008 504.19598:1957 505.19934:437 108.97897:16 118.07782:21 119.08268:23 133.06606:34 137.05322:48 137.06218:355 138.06113:26 161.03932:23 161.05592:35 168.05252:17 169.07564:16 175.04759:24 175.07843:67 176.07317:18 179.07195:24 187.07977:22 188.62405:21 192.08966:24 199.05621:16 199.07051:19 199.08232:41 200.07883:23 203.08063:24 203.08948:17 205.07155:16 220.0762:16 223.11888:20 231.08115:19 233.09572:24 247.07306:17 248.09058:17 251.09857:33 251.11003:52 252.12595:33 259.0907:31 265.97629:18 280.07574:19 280.29187:24 285.09439:16 291.09036:58 291.10513:69 292.09558:17 297.09351:17 308.10522:18 309.11655:40 311.11853:104 311.13428:110 312.12756:20 323.12573:166 324.11664:16 324.1499:17 341.13333:34 343.15198:18 425.19482:22 485.20016:16 494.20203:16 503.15857:38 503.18011:60 503.1915:123 2522 1761 1922 4934 5295 4958 2107 2433 2565 2681 2717 2765 2090 2141 2050 1444 1782 1654 4458 4488 3834 2180 2598 2611 6209 6684 5952 4517 4023 4585 5724 5552 5766 7080 7578 6972 4662 3488 5589 4321 4849 4612 1981 1919 2187 2081 1828 2513 3443 3789 3691 3529 3877 3505 3385 2389 3464 5035 5008 4777 5784 5095 5867 1931 2781 2188 5342 5270 2598 1373 1286 1610 4803 5822 5172 X749 749 Root_Pos_831 831 8.84 518.3245 Query-2744_LE_Ripe_Pos-1628 LysoPC 18:3 5.970013038 2.562395076 [M+H]+ 0.72 TRUE C26H48NO7P LysoPC MRTUWVDDQVMUCR-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCC=CCC=CCC=CCCCCC -1 -1 870.7495 905.2739 615.3846 Ler_R11_3_FDDAp 518.32758:3428 519.33093:1113 520.33429:144 86.09911:32 104.10963:51 125.00011:41 136.12405:20 166.06265:17 184.06854:100 184.07809:167 258.11002:16 390.09915:20 500.31116:16 501.32733:45 506.26373:18 518.32605:338 2475 2155 2276 1347 1402 1270 1660 1224 1525 1680 1463 1696 2734 2705 2849 1151 1088 944 1220 1529 1512 991 1066 1006 1233 1490 1105 1894 1643 1839 3877 3727 3784 3369 3214 3428 4579 4310 3856 2177 2457 2711 779 787 834 2140 2246 1791 2076 2632 2239 1472 1602 1668 2062 1685 2119 767 766 885 1619 1696 1958 886 916 865 3381 3439 725 819 781 949 970 805 999 X750 750 Root_Pos_832 832 8.64 518.325 Query-2743_OS_LeafStem_Pos-1375 LysoPC 18:3 8.836700337 2.735278791 [M+H]+ 0.52 TRUE C26H48NO7P LysoPC WKQNRCYKYCKESD-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCC=CCC -1 -1 838.1304 765.7048 444.4445 UKNW06_460_R23_2_FDDAp 518.32367:3314 519.32702:975 520.33038:292 104.108:20 184.06702:55 184.07808:388 185.29378:33 516.23602:16 518.24957:25 518.27069:18 518.31354:167 3114 2534 2963 1479 1539 1380 1574 1642 1173 1425 1417 1459 2832 2314 2105 1326 1130 1156 1311 1389 1274 864 825 887 1919 1766 1645 2683 2434 2442 4314 4128 4417 3225 3496 3443 5249 5078 4851 3083 2937 2962 674 651 733 2182 2280 2318 1839 1641 1840 1083 1110 1405 2015 2086 2106 628 701 593 1915 1837 2282 720 724 827 4257 3742 1170 1093 1066 1076 93 82 108 X751 751 Root_Pos_836 836 9.46 520.3395 Query-2753_LE_Ripe_Pos-1647 LysoPC 18:2 5.781294452 2.343182473 [M+H]+ 1 TRUE C26H50NO7P LysoPC SPJFYYJXNPEZDW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC -1 -1 898.1997 917.8887 800 C24_R12_1_FDDAp 520.34064:12088 521.34399:2668 522.34735:661 67.04615:17 86.1005:16 104.10592:70 104.1105:199 104.12001:34 105.10066:31 123.11868:36 125.00214:39 184.0753:425 185.07487:18 235.17036:16 247.09181:16 407.29224:20 502.32227:16 502.34222:54 520.22284:17 520.26019:17 520.3374:979 9320 9326 9391 5809 6040 5896 5154 5453 5076 4380 3926 4165 11152 10723 11222 4702 4618 4502 4470 4455 5107 5169 4627 5161 5161 4999 4974 5344 6374 6799 13907 14065 14263 8752 9142 9532 12088 11998 12081 7979 7258 8144 3608 3515 3807 8812 9340 8386 8590 7953 8369 6039 6245 5982 7680 7580 6938 3872 3239 3424 6883 7497 7924 2843 3469 2811 15293 14605 690 362 303 423 1449 1208 1272 X752 752 Root_Pos_837 837 9.26 520.3406 Query-2754_LE_Ripe_Pos-1646 LysoPC 18:2 9.474285714 2.38637454 [M+H]+ 1 TRUE C26H50NO7P LysoPC SPJFYYJXNPEZDW-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC -1 -1 888.0488 891.8817 636.3636 Tamm_2_R22_1_FDDAp 520.33929:13667 521.34264:4135 522.346:921 86.09167:18 93.07083:21 125.00181:39 147.83788:21 184.07416:1667 185.07121:23 185.46896:16 186.07085:23 262.87173:19 502.32626:37 503.29404:25 513.98907:16 518.32214:16 520.30487:84 520.33179:345 8569 9009 5976 6089 5810 5561 3862 4454 4237 3717 3503 3695 8697 8167 8424 3650 3550 3703 4181 4402 3977 3188 3098 3337 6154 5356 5574 6165 6253 6409 13489 13129 13335 8098 8655 9062 12222 11170 12093 7932 7479 8634 2634 2624 2760 8064 8259 7589 6860 7088 7080 4131 4218 4425 6472 6540 6627 1957 2629 2557 5904 6227 6289 1574 2191 2136 13667 14783 3544 1546 1729 1665 9983 9866 8810 X572 572 Root_Pos_84 84 7.28 145.0768 3-Aminoquinoline 3-Aminoquinoline 8.762773723 2.413065327 [M+H]+ 0.4933333 TRUE C9H8N2 Aminoquinolines and derivatives SVNCRRZKBNSMIV-UHFFFAOYSA-N NC1=CC2=CC=CC=C2N=C1 MS/MS is matched (from public library) -1 -1 822.9825 916.4139 714.2857 Pna_17_R20_3_FDDAp 145.07635:1357 146.0797:140 147.08306:1470 89.04346:18 91.05642:34 117.05264:16 118.05551:37 128.0542:42 132.0434:21 145.07535:132 855 836 824 1099 1172 1289 395 408 383 658 754 868 1104 990 975 911 857 872 841 784 867 649 745 678 1649 1506 1548 928 994 1037 1367 1476 1458 1446 1446 1481 1227 1136 1178 1098 995 946 390 320 350 1679 1800 1773 910 942 1039 790 943 824 1326 1303 1140 376 384 383 1316 1222 1357 273 293 357 2247 2341 697 388 126 365 57 121 74 X753 753 Root_Pos_841 841 10.21 522.3558 Query-2759_LE_Ripe_Pos-1662 LysoPC 18:1 5.970854271 2.745378928 [M+H]+ 0.9733334 TRUE C26H52NO7P LysoPC YAMUFBLWGFFICM-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC -1 -1 876.8067 905.8827 818.1818 Got_7_R16_3_FDDAp 522.35651:5941 523.35986:2582 524.36322:401 86.09786:25 104.108:190 125.00106:18 173.01439:21 184.07475:213 185.07466:25 502.4791:26 504.33386:19 505.33194:33 520.34216:18 522.29388:17 522.35126:742 2299 3030 2845 1430 1672 1507 994 1006 1048 2401 2747 3027 1638 1555 1604 1854 1899 1667 1910 1633 1888 2101 1971 2164 1786 2222 2092 3262 3374 3633 4274 4113 4470 1723 2193 2658 4374 4531 4308 1208 1550 1633 1822 2191 2378 3953 4215 3697 5659 5231 5941 2416 2369 2070 1645 1770 1657 3254 2821 2971 1971 1813 1963 1606 1967 2067 3278 3574 30777 20204 18863 19526 22195 23166 22009 X754 754 Root_Pos_842 842 10.04 522.356 Query-2759_LE_Ripe_Pos-1662 LysoPC 18:1 8.833702882 2.893246187 [M+H]+ 0.7733333 TRUE C26H52NO7P LysoPC YAMUFBLWGFFICM-UHFFFAOYNA-N O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC -1 -1 810.8527 770.5741 636.3636 C24_R12_2_FDDAp 522.35706:3797 523.36041:1151 524.36377:320 125.00146:45 145.09697:16 184.04274:25 184.07579:511 185.07497:50 186.0858:16 339.24988:18 504.34036:20 504.35605:30 522.35437:239 1990 1555 2185 848 1048 765 450 478 548 1485 1785 1768 672 781 760 1121 1225 1148 1456 1279 1357 1083 1189 1010 1708 1339 1423 3067 2666 2389 2873 3016 3176 1738 2028 1745 3984 3797 3920 842 861 1006 1261 1142 669 3153 3133 3129 3578 3291 3395 1377 1336 1347 724 1085 1141 1189 1757 2158 969 1018 960 938 1119 1030 1915 2421 510 496 587 603 121 86 125 X757 757 Root_Pos_880 880 4.03 579.1715 Kaempferol-3-O-rhamnoside-7-O-rhamnoside Kaempferol-3-O-rhamnoside-7-O-rhamnoside 67.28947368 2.728922092 [M+H]+ 0.4533333 TRUE C27H30O14 Flavonoid-7-O-glycosides PUPKKEQDLNREIM-KPQJDSDZSA-N C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O -1 -1 906.4326 909.5345 562.5 Lov_5_R18_3_FDDAp 579.16833:2060 580.17168:1068 581.17504:218 85.02871:19 162.13098:23 201.0507:22 249.08105:16 287.03473:24 287.05466:292 288.05942:73 433.08875:22 433.1073:65 433.11774:134 434.11487:84 434.13312:25 436.12976:25 579.11682:20 1192 1438 1308 692 894 698 1420 1622 1607 423 709 590 1457 1498 1220 1681 1521 1907 663 578 503 937 1648 1455 263 290 401 1331 1143 1140 1104 987 1023 746 807 660 508 220 383 1857 1308 1058 837 744 845 37 184 238 663 1116 970 1513 1471 878 1780 1560 2060 370 383 338 1316 1000 1050 687 598 700 632 696 8989 2399 2577 2656 25219 26402 26648 X758 758 Root_Pos_887 887 3.67 592.167 Query-2967_AT_Root_Pos-811 C27H29NO14 118.8867925 2.293775027 [M+H]+ 0.88 TRUE C22H29N3O16 NA NA NA -1 -1 735.2286 886.8976 888.8889 Ler_R11_2_FDDAp 592.16718:6216 593.17053:2614 594.17389:634 57.03409:16 97.02621:20 107.03895:35 172.07515:19 177.05276:16 193.05092:479 194.04718:38 194.064:25 220.04906:36 220.06354:113 221.06248:30 222.06772:17 238.06561:16 287.03558:17 287.0574:18 288.07501:26 311.1272:16 344.95795:43 400.11859:93 400.13626:21 401.11456:37 433.09708:16 433.11108:18 433.15866:59 592.1554:509 3827 4140 4092 3010 3049 2747 3442 2489 2018 1273 1190 1114 216 104 52 1958 1658 1537 4830 4774 4834 2009 1794 2284 2896 3136 2834 5101 4703 4655 399 407 396 5526 6216 6301 2435 3357 3077 3199 3931 3971 2812 2570 3014 4620 4915 4154 1765 1922 1649 3407 3346 3000 365 382 518 2047 2059 1854 3029 3233 2717 1233 1223 1363 1696 1588 74 207 203 165 18754 18568 15717 X759 759 Root_Pos_888 888 3.33 595.1665 Kaempferol-3-O-glucoside-7-O-rhamnoside Kaempferol-3-O-glucoside-7-O-rhamnoside 4.251006957 2.209229305 [M+H]+ Highly correlated with 700(0.97) 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 MS/MS spectrum is matched but RT is different -1 -1 966.1757 991.3616 1000 Fei_0_R05_2_FDDAp 595.16565:15969 596.169:7994 597.17236:1766 73.02972:17 85.02883:47 97.03091:43 180.07817:23 286.92545:21 286.94553:24 287.05496:3141 287.08426:20 287.11035:19 288.05859:389 288.07913:43 288.46039:16 289.05191:20 289.06464:49 289.07602:21 296.62576:17 308.52338:25 324.73013:20 433.06879:16 433.11136:1561 433.13998:76 434.10721:107 434.12317:214 434.2832:24 435.12781:26 435.14334:36 436.86267:17 449.11966:20 524.52643:19 595.10638:16 595.16028:764 15669 14999 16963 11680 13060 12413 19700 17627 17680 11331 10769 10118 8991 7849 7723 16385 15969 14544 5461 6296 6350 12716 13403 11665 12085 9979 11164 9677 6153 7196 11321 9363 9578 8238 9063 9421 8670 9497 7925 10091 11119 9781 7820 7327 8245 9044 8205 8074 14607 14167 15428 15780 15341 15653 16445 18874 15351 9094 8687 8149 11398 10509 10510 9842 8199 6513 23219 22958 153 97 34 40 9799 7931 9086 X760 760 Root_Pos_889 889 3.74 595.1666 Kaempferol-3-O-galactoside-7-O-rhamnoside Kaempferol-3-O-galactoside-7-O-rhamnoside 5.810770629 1.766237353 [M+H]+ 1 TRUE C27H30O15 Flavonoid-7-O-glycosides JYXSWDCPHRTYGU-VYARGGPUSA-N C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O MS/MS spectrum is matched but RT is different -1 -1 998.2902 996.3397 1000 Bor_4_R06_1_FDDAp 595.16492:52751 596.16827:26916 597.17163:6768 61.02688:18 69.71052:25 74.76657:17 77.80714:25 77.98893:16 85.02415:19 85.03145:94 87.03773:17 92.05748:36 97.02532:28 97.03184:50 99.64268:24 109.0279:29 111.00525:16 121.03671:34 123.27493:17 124.04881:21 127.03361:41 127.04191:26 145.0453:39 145.05449:57 146.05855:17 147.06157:16 147.069:23 149.49117:21 155.0696:28 159.68645:18 165.01909:16 181.09079:30 184.54678:23 190.95941:22 192.29601:18 199.81035:27 219.06702:39 222.67003:53 226.18712:19 229.78326:17 241.95714:23 258.11783:28 283.35977:20 285.42026:17 285.57437:29 286.9953:30 287.01697:41 287.05594:11535 287.10284:28 288.00482:16 288.06021:1929 288.35934:17 288.44254:16 289.0524:63 289.0654:79 289.07858:85 290.07504:19 290.82236:21 291.13516:20 293.69235:27 299.65009:16 301.83722:29 317.13742:20 342.70859:27 368.31497:36 371.70889:24 372.77066:20 402.12326:26 432.37347:16 433.01178:37 433.03824:59 433.06897:72 433.11258:5074 433.19516:19 434.1171:1150 434.14175:215 435.11258:81 435.13895:23 436.10883:31 449.10516:89 450.10333:17 450.35092:16 492.81696:20 514.17493:18 534.41675:19 535.21063:18 593.16309:16 595.05011:26 595.0921:54 595.16461:2445 39831 38265 38286 63583 63134 60743 55135 59485 57566 52405 52018 52789 59644 53432 60017 40908 37846 41183 52751 39301 46210 42343 42112 41545 22986 30799 28949 24320 25391 26396 33294 35730 30939 38231 35086 31981 29510 33734 26212 70351 67940 69817 24988 23837 22394 13005 14156 12106 33471 28489 29642 39907 43212 49588 52453 50995 49770 47599 45288 45159 40818 34996 41495 23979 23407 22497 37469 38767 28 16 38 48 412 350 391 X575 575 Root_Pos_89 89 2.43 146.0822 Query-183_AT_Root_Pos-68 6-Oxo-L-norleucine 97.14285714 12.67080745 [M+H]+ Highly correlated with 507(0.98) 0.04 TRUE C6H11NO3 Alpha amino acids and derivatives GFXYTQPNNXGICT-UHFFFAOYNA-N O=CCCCC(N)C(=O)O -1 -1 775.6791 840.6027 750 Kas_2_R17_1_FDDAp 146.08182:1785 147.08517:524 148.08853:39 87.94624:28 100.07492:58 123.9845:16 128.06717:18 128.07558:20 146.07909:89 89 152 111 20 43 70 37 39 50 120 128 154 43 20 22 348 331 327 164 74 124 569 520 702 78 45 48 262 245 299 42 49 59 138 126 128 299 282 255 172 170 138 343 401 398 161 200 210 184 262 218 1785 2040 2021 250 152 259 956 864 912 638 530 560 822 809 959 28 23 37552 36521 39409 43878 67548 70267 67022 X761 761 Root_Pos_890 890 4.23 595.1666 Kaempferol-3-O-rutinoside Kaempferol-3-O-rutinoside 214.8378378 12.22923077 [M+H]+ Highly correlated with 461(0.98) 0.28 TRUE C27H30O15 Flavonoid-3-O-glycosides RTATXGUCZHCSNG-QHWHWDPRSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O -1 -1 917.5203 951.208 1000 Lov_5_R18_1_FDDAp 595.16589:7949 596.16924:3496 597.1726:1103 71.04923:38 85.02354:29 129.04916:33 129.05942:62 147.06668:31 148.05383:18 215.07675:17 244.09314:17 265.87:39 287.00797:16 287.05627:2539 288.05612:218 288.06705:279 289.05652:16 289.06519:57 289.07773:32 292.93591:18 347.11154:16 432.10416:16 433.09238:39 433.12137:43 435.13248:18 449.08829:93 449.1106:293 449.13901:33 450.10464:86 450.13486:24 451.10883:48 594.29895:21 595.13245:17 595.16211:111 1500 1724 1535 322 223 214 538 74 683 834 1003 931 72 111 354 277 258 241 1294 1246 1299 482 296 636 915 909 1148 1283 1085 1084 1113 1093 1006 939 1014 841 121 43 36 2015 2146 1920 596 751 319 163 212 64 1838 1681 1600 273 113 209 7949 7744 7854 439 545 508 469 498 698 874 469 306 2444 2414 1623 380 636 437 161 116 177 X576 576 Root_Pos_90 90 3.25 147.0448 Query-194_GU_LeafStem_Pos-145 m-Coumaric acid 9.56626506 3.245231608 [M+H-H2O]+ 0.16 TRUE C9H8O3 Coumaric acid and derivatives KKSDGJDHHZEWEP-UHFFFAOYSA-N O=C(O)C=CC1=CC=CC(O)=C1 -1 -1 863.5095 718.662 428.5714 Ty_0_R24_3_FDDAp 147.04532:2382 148.04867:438 149.05203:116 91.05125:20 119.03936:26 119.05161:98 147.0432:149 636 724 675 2056 2189 2071 653 688 736 465 439 409 335 325 277 432 526 535 1217 1208 1094 603 462 499 568 550 770 628 638 617 734 850 1048 950 922 903 1965 1384 1638 1175 1214 1254 299 248 300 665 668 711 818 888 953 1062 936 889 686 630 612 757 748 789 842 799 850 501 501 501 538 561 9272 3452 3775 3777 31978 33363 32192 X762 762 Root_Pos_902 902 3.52 611.1616 Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M]+ Delphinidin-3-rutinoside; LC-ESI-ITFT; MS2; HCD; CE 20.0 eV; [M]+ 6.639571734 1.539135096 [M]+ 1 TRUE C27H31O16 Anthocyanidin-3-O-glycosides PLKUTZNSKRWCCA-LTSKFBHWSA-O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O MS/MS spectrum is matched but RT is different -1 -1 871.139 910.667 1000 UKNW06_460_R23_1_FDDAp 611.16083:52544 612.16418:20968 613.16754:4720 62.10257:16 69.02942:17 70.42699:25 70.89663:19 79.05305:42 85.02869:223 97.02544:49 99.03879:20 127.03393:33 127.04562:56 145.05103:111 147.06386:70 163.06819:20 164.07513:18 191.10175:18 198.77463:21 254.22484:16 256.24619:21 270.71411:29 279.10156:30 299.69806:20 301.03131:16 301.11902:21 302.04352:54 302.92639:23 302.98843:30 303.0137:129 303.05109:7921 303.98544:16 304.03214:101 304.05493:1472 304.12988:20 304.51724:17 305.04547:64 305.05618:104 306.05103:16 306.06995:27 309.92966:17 327.0415:22 328.82666:44 344.06009:21 345.02777:32 371.3194:29 392.10339:18 409.47745:16 425.69321:16 439.20343:17 442.19727:16 448.09998:20 448.87494:17 448.89243:16 449.02713:20 449.04309:24 449.06049:21 449.11038:3170 449.17877:16 449.25659:17 449.49527:28 450.108:526 450.12378:260 451.04092:17 451.10062:46 451.12039:124 465.10776:20 467.09436:25 530.14435:16 599.61694:21 610.1239:20 31372 32871 30885 54366 53313 52995 72719 67785 58256 61448 68172 68479 55215 53744 56561 20192 21561 21605 75590 74612 67914 35192 36894 36630 50364 58049 50352 21346 21432 20917 48829 50307 50403 25573 25779 25727 35085 34589 43781 77517 76603 72780 42972 43140 43234 16614 15489 11674 59804 54137 53430 37104 36129 36216 70814 68738 74228 41344 39371 40046 49580 52749 52253 45641 48692 52909 56623 56706 1286 1186 897 996 7899 8325 8535 X763 763 Root_Pos_903 903 3.18 611.1616 Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside 13.80105634 3.102711261 [M+H]+ 1 TRUE C27H30O16 Flavonoid-3-O-glycosides DFNXNCCYQRPZMD-UHFFFAOYNA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O MS/MS spectrum is matched but RT is different -1 -1 740.7344 792.1611 785.7143 Tamm_2_R22_2_FDDAp 611.16138:15678 612.16473:8146 613.16809:1741 85.02828:20 127.04034:38 128.04732:22 147.06631:20 153.02048:24 168.99538:18 252.31683:20 287.05722:344 288.06262:16 289.06277:27 289.34897:33 302.95862:25 303.00201:20 303.05255:1791 303.08261:23 304.05325:429 305.05511:35 305.0683:28 305.44199:18 306.06567:19 307.09515:25 339.08746:17 345.07101:16 449.09241:215 449.11127:1056 450.10303:151 450.12225:112 451.10342:25 451.12555:67 452.17059:18 465.10703:32 611.15588:636 2615 4791 5073 4297 4450 4567 6920 7324 7143 7127 6667 6078 4570 4421 4157 4947 4506 5128 3263 3046 3312 3433 4360 4210 6137 6415 6322 2379 3047 2754 5241 5617 5581 2957 2414 2532 4152 4610 5053 4672 5529 5601 5500 6142 6920 1407 1135 1582 10285 10502 10766 4918 5154 4550 8980 7369 9401 8694 9447 7413 5011 4814 4590 3821 6008 5856 14459 15678 2930 7905 9315 10122 4646 4622 2920 X764 764 Root_Pos_904 904 3.95 611.1627 Quercetin-3-O-rutinoside Quercetin-3-O-rutinoside 76.6504065 7.423622047 [M+H]+ 0.5466667 TRUE C27H30O16 Flavonoid-3-O-glycosides IKGXIBQEEMLURG-NVPNHPEKSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O -1 -1 904.3838 950.6339 900 Lov_5_R18_1_FDDAp 611.1629:9428 612.16625:6793 613.16961:1768 85.02943:44 97.02343:25 99.04867:17 129.0513:32 147.06775:117 147.11703:20 201.33951:16 222.35562:20 286.22488:22 287.05338:18 303.00415:25 303.02216:45 303.05081:2205 304.03662:18 304.05481:499 304.08398:18 304.27847:18 305.04883:60 305.05975:34 306.0542:19 354.73755:24 449.09039:22 465.10199:215 465.12415:16 466.0864:16 466.12021:42 466.13956:17 469.77509:21 484.14993:16 525.16431:17 594.14343:16 611.09351:41 611.13544:71 611.15961:297 1157 868 1399 130 258 161 466 494 768 1538 1060 1483 316 332 334 655 653 646 4159 4259 4334 255 573 420 3199 3631 3575 1700 1964 2487 3487 3200 3823 394 726 724 218 288 152 1892 1473 1642 2477 2479 2330 134 122 166 4399 4417 4470 193 182 216 9428 2286 8234 1629 1776 1671 1104 1270 1117 2159 2608 2504 3633 3495 16811 19281 19051 19721 11476 12382 11787 X765 765 Root_Pos_908 908 4.28 625.1771 isorhamnetin-3-O-rutinoside isorhamnetin-3-O-rutinoside 123.1111111 7.194805195 [M+H]+ Highly correlated with 522(0.97) 0.08 TRUE C28H32O16 Flavonoid-3-O-glycosides UIDGLYUNOUKLBM-GEBJFKNCSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 -1 -1 882.6422 851.3782 700 Lov_5_R18_2_FDDAp 625.17657:2216 626.17992:1653 627.18328:401 129.05312:24 189.07651:16 302.03745:17 317.04572:57 317.05933:208 317.06763:410 318.05814:41 318.07141:142 318.08563:42 341.06964:17 463.11981:17 464.15085:17 479.13931:53 480.10815:38 625.17468:98 127 180 147 78 17 65 92 255 275 833 483 560 71 87 108 98 50 80 1093 946 685 96 70 116 484 363 657 357 479 301 924 897 850 47 67 106 58 24 44 273 421 517 821 645 855 81 41 25 1105 1023 1092 183 179 126 1912 2216 2191 323 357 451 308 307 409 343 755 628 523 456 661 565 400 526 1196 1104 972 X766 766 Root_Pos_909 909 3.8 625.1771 Query-3074_AT_LeafStem_Pos-841 Calendoflavoside 10.67895047 1.44892 [M+H]+ 1 TRUE C28H32O16 Flavonol O-glycosides-Flavonol+3O+1MeO QHLKSZBFIJJREC-UHFFFAOYNA-N O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(OC)C=5 -1 -1 949.8492 899.0253 769.2308 Bla_1_R14_3_FDDAp 625.17822:29495 626.18157:15081 627.18493:4302 85.0387:20 97.02721:18 109.02934:44 127.04485:22 139.02945:17 145.04904:54 231.42343:20 271.40405:24 285.03641:18 286.04144:17 302.04089:24 302.06113:27 303.04095:17 303.0553:33 304.59497:18 312.57959:16 313.78568:17 316.27682:21 317.00137:55 317.06845:5680 318.06903:724 318.37656:34 319.03415:25 319.06946:42 319.08093:36 320.07278:42 341.086:29 359.09271:20 360.79309:22 404.10291:16 462.7518:21 463.06244:39 463.08438:48 463.12579:2023 464.12469:565 465.10837:20 465.13602:118 466.1351:24 479.11484:59 479.14291:16 603.74939:24 624.41083:16 625.1778:1569 14151 13751 15212 19646 20720 19917 30512 34620 28532 27447 33595 28652 32254 30441 27185 12252 13805 14898 29836 29339 28106 3391 15467 15188 33662 34575 36223 12422 14122 14110 35307 35493 34163 17113 16362 16500 31080 28580 29865 22956 23664 22918 26168 27251 29495 8321 8526 9596 29086 31523 30817 32558 29236 29560 26976 28374 29082 22414 21212 22733 22636 23645 22082 8624 14815 16542 31574 32472 3821 6395 6224 6305 7872 6076 7789 X768 768 Root_Pos_945 945 3.69 741.2242 Kaempferol-3-O-robinoside-7-O-rhamnoside Kaempferol-3-O-robinoside-7-O-rhamnoside 284.3333333 2.580732484 [M+H]+ 0.8533334 TRUE C33H40O19 Flavonoid-7-O-glycosides PEFASEPMJYRQBW-HKWQTAEVSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O -1 -1 954.3207 983.3885 882.353 Bor_4_R06_1_FDDAp 741.22406:9098 742.22741:9307 743.23077:2837 71.05456:21 85.03134:68 92.17424:28 127.04051:41 129.05263:51 129.05814:45 147.06497:75 255.09547:17 258.08243:26 259.51379:16 273.11646:35 287.01642:23 287.03494:142 287.05768:1958 287.99115:24 288.0611:342 289.05759:21 290.05106:20 383.0806:21 433.10196:555 433.11588:1281 434.07721:20 434.095:68 434.12:321 435.11389:102 437.13104:53 449.1188:17 579.13367:16 580.18164:18 580.20142:18 595.06909:17 595.15161:323 595.16858:416 596.14728:88 596.19092:21 597.15894:33 597.24738:17 666.08948:18 695.1264:28 703.64301:20 714.315:18 741.01746:40 741.21802:780 14920 14821 15407 918 1560 772 2538 1964 2031 4001 4172 3084 803 981 630 1550 1355 1098 9098 10970 9409 6163 5836 4619 8218 7290 7311 7229 7055 7920 10917 12109 11741 7120 8251 8328 326 469 535 6083 6303 7328 5938 5929 6835 3015 2295 2649 11510 11275 10743 2033 1525 1796 16207 15175 14636 2041 1610 2807 6596 7271 6283 8408 6280 5529 15401 15639 22504 8151 8872 7741 21801 21525 21731 X769 769 Root_Pos_946 946 3.33 741.2244 Query-3254_AT_LeafStem_Pos-863 Robinin 3.972576885 2.180040212 [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 -1 903.1576 870.9512 708.3333 Tamm_2_R22_1_FDDAp 741.22491:35781 742.22826:24167 743.23162:6716 51.02246:16 54.6541:30 57.59837:18 58.12475:20 59.24416:19 63.31375:17 65.11423:16 71.03884:17 71.04572:16 71.04998:29 75.04692:46 81.938:16 82.00841:33 85.01888:16 85.02465:19 85.03059:70 86.02752:22 86.70502:18 97.03145:54 101.06016:18 127.04163:31 129.05536:137 130.71585:18 147.05571:18 147.06714:67 147.07227:25 148.06436:25 148.08185:17 148.39935:20 159.07721:20 166.765:25 171.05901:46 171.06808:41 171.55179:18 179.21312:16 181.73137:16 200.68974:16 207.89594:16 237.08339:20 239.07089:17 250.75732:20 253.4837:20 258.12576:33 284.82602:24 287.00897:36 287.02258:36 287.05637:5452 287.95471:17 287.96844:20 288.03967:106 288.06302:821 288.12463:17 289.04077:20 289.06049:69 294.50247:17 299.5451:16 309.12286:23 314.54681:17 321.03903:27 329.06198:28 339.56973:17 351.55515:31 355.95486:17 370.59116:20 383.05539:49 384.08994:16 403.94659:20 410.22607:18 424.50073:18 431.07166:18 432.82266:25 432.97183:16 433.01151:18 433.06909:75 433.11288:3385 433.16629:51 433.3385:23 434.1113:989 435.11224:200 435.13324:62 436.10684:17 437.14621:16 437.94202:16 449.08701:120 449.10886:18 535.41266:18 536.4035:16 542.62042:16 552.87872:16 561.13092:18 579.0481:28 579.15033:18 579.19025:20 580.1662:17 581.14282:20 595.06128:23 595.16321:1414 595.21576:18 595.62109:16 596.14758:83 596.1795:350 597.16174:97 597.18805:53 597.20691:21 598.16089:38 622.74603:20 625.49133:17 662.24036:21 740.31757:17 740.94135:16 741.02802:32 741.11969:17 741.14203:33 741.17676:114 741.22351:2276 25634 23804 25577 19120 20001 18560 29390 28446 28663 16558 17196 16413 12495 11871 12401 24331 23039 21614 9006 9418 9168 20583 19879 18245 17829 15087 16310 14479 11360 11880 17245 13789 14833 13264 13557 15177 13088 14600 12045 15437 17110 15463 11979 11907 12630 14023 12621 12911 22707 20938 22423 22865 22477 21943 24909 28462 23057 13772 13434 12739 17089 16934 16261 16016 12555 10332 35781 33408 40435 47489 48169 47307 44746 46871 44062 X770 770 Root_Pos_951 951 3.52 757.219 Cyanidin 3-(2G-glucosylrutinoside) Cyanidin 3-(2G-glucosylrutinoside) 91.67595819 3.167710089 [M]+ 0.1333333 TRUE C33H41O20 Anthocyanidin-3-O-glycosides MSUVUDCULKNUJL-UHFFFAOYNA-O CC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O MS/MS is a little bit different -1 -1 438.976 926.1253 1000 Ty_0_R24_2_FDDAp 757.21661:16793 758.21996:8351 759.22332:1998 85.02815:35 97.02699:57 127.03614:20 129.03908:20 145.05196:165 146.05566:48 163.04884:16 163.06454:40 287.02689:19 287.05637:2325 288.05548:276 288.07166:51 289.04825:34 289.06104:18 303.04657:39 326.11478:32 342.06253:16 354.06857:20 410.97458:21 431.11768:31 433.03223:22 433.10004:487 433.11533:1093 434.08011:68 434.11807:334 435.10858:36 435.13177:36 436.14084:23 449.10028:16 594.86554:20 595.12006:34 595.17017:248 596.14044:23 596.17126:93 597.18842:40 611.15668:17 611.172:16 757.13324:33 757.19263:440 3493 3349 3213 286 655 684 1929 1772 2054 6293 7426 8138 4964 5115 4899 25747 26058 26311 7676 7858 8244 8249 8362 9846 8306 7625 7855 13888 13393 13156 13097 11012 12093 6116 6288 5847 3536 3615 3901 9265 7301 9196 10824 11662 9921 1081 691 962 11837 10808 10494 14226 13678 13903 20253 17255 22062 13809 13506 13639 4098 3027 3552 16962 16090 15988 10010 9927 1097 110 116 164 1639 1480 1520 X771 771 Root_Pos_952 952 3.49 757.2191 Query-3281_AT_LeafStem_Pos-866 "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" 91.67595819 3.167710089 [M+H]+ 0.8 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 -1 858.3149 853.7441 736.8421 Lov_5_R18_1_FDDAp 757.21973:20253 758.22308:14242 759.22644:3780 71.04443:23 72.05659:16 74.14725:23 77.48548:25 84.41441:17 85.02088:17 85.03016:39 87.04608:23 127.03983:47 128.96257:21 129.0527:111 129.05838:122 147.06255:16 147.06998:17 180.54176:20 197.10539:17 212.42337:16 255.08325:27 272.20596:23 273.09927:33 273.11133:27 287.04935:30 289.43243:27 300.31445:25 302.93652:29 303.01468:18 303.04977:3436 304.0531:575 305.05328:21 316.78915:18 414.07916:18 433.08716:19 440.33972:22 445.00552:18 448.91321:16 449.03098:20 449.0477:68 449.10886:2169 449.13608:155 449.3811:30 449.68936:17 450.09573:164 450.11591:493 451.08368:16 451.11203:130 451.13953:23 452.09836:18 452.11346:40 465.09338:26 465.10535:33 466.09277:18 468.38739:32 476.56702:19 554.13623:20 595.16382:58 596.1723:34 611.11249:86 611.14893:304 611.1701:570 611.20386:18 612.1095:38 612.15784:111 612.17511:215 613.15784:63 614.17206:16 685.32397:34 741.20825:23 756.6134:18 757.09924:20 757.14984:30 757.18158:200 757.21198:1009 3493 3349 3213 286 655 493 1953 1772 2054 6293 7465 8138 4964 5115 4899 25747 26058 26311 7682 7858 8278 8249 8606 9846 8306 7625 7855 13888 13393 13156 13097 11012 12093 6116 6288 5847 3536 3615 3811 9265 7301 9196 10824 11662 9937 1137 691 962 11837 10808 10494 14226 13678 13909 20253 17255 22062 13809 13506 13639 4098 3027 3552 16962 16090 15988 10010 9927 1400 391 442 309 2581 2232 2450 X772 772 Root_Pos_953 953 3.17 757.2196 Query-3281_AT_LeafStem_Pos-866 "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" 12.69187987 3.339186421 [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 -1 866.3259 898.4103 789.4737 Tamm_2_R22_1_FDDAp 757.21906:21433 758.22241:14221 759.22577:3649 85.03062:115 91.03883:30 101.04913:18 111.04693:20 129.0451:58 129.05376:16 130.05943:36 147.06436:73 182.32478:20 198.31119:22 256.09485:17 272.65912:17 273.10504:27 287.03943:22 287.05356:105 288.06311:44 303.00208:31 303.01572:17 303.05072:3357 304.01361:17 304.04211:112 304.05655:595 304.07034:83 305.04019:70 305.05865:39 306.05447:16 307.62723:18 315.89828:16 337.17947:17 341.63004:20 345.06613:18 366.12689:18 373.41034:23 379.08804:25 423.02771:19 433.11661:16 449.06375:62 449.10492:2204 449.14548:35 450.09863:223 450.11823:426 451.10916:103 452.11694:57 465.10245:22 465.52789:38 479.42435:21 488.83978:21 500.43585:17 525.49622:21 577.67035:25 597.15405:18 600.33838:18 610.62463:20 611.10077:21 611.15924:688 611.20868:17 612.12988:58 612.15491:105 612.17712:120 613.18616:90 614.1665:19 641.63422:28 739.98383:21 756.76624:16 757.09277:16 757.20966:610 4704 5462 4752 3664 4494 4328 9076 9412 8560 10563 9134 8984 2023 2734 2445 6118 6043 5938 1873 2381 2755 6099 6995 6455 9071 9454 9264 2024 3163 3486 6813 7363 6722 2930 2354 2603 6749 6879 7258 6950 7603 6499 9201 8937 11048 1861 1797 1923 14672 14707 15019 5766 6369 5777 9823 11007 10356 13072 13569 12141 6739 7006 6834 7262 10017 9503 21433 22820 19734 13568 13454 13231 55317 49969 48083 X773 773 Root_Pos_956 956 2.99 773.2128 Query-3310_LE_LeafStem_Pos-2151 Quercetin 3-sophoroside-7-rhamnoside 2691 7.100263852 [M+H]+ 0.1466667 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 -1 822.5291 755.53 421.0526 Lov_5_R18_3_FDDAp 773.21552:2358 774.21887:1622 775.22223:319 302.996:27 303.05142:258 304.04413:17 304.06302:50 343.9942:18 345.00476:17 429.02963:21 465.10452:373 466.11951:54 468.11868:18 604.62006:25 609.1272:20 611.1568:16 627.16699:71 773.1958:101 63 24 134 46 26 14 0 103 45 289 374 483 433 255 382 1721 2691 2537 581 713 240 350 379 493 774 670 809 784 656 707 1371 918 1305 85 176 191 153 106 128 291 184 301 930 721 772 18 39 13 461 762 699 375 308 326 2079 1920 2358 784 1044 661 313 325 177 1426 1084 1188 190 253 2302 1758 1635 1417 5021 4803 5073 X774 774 Root_Pos_958 958 3.31 773.214 Query-3309_ST_LeafStem_Pos-2537 Quercetin 3-rutinoside 7-galactoside 55.28888889 6.414732965 [M+H]+ 0.8533334 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 -1 661.238 720.066 882.353 Est_1_R10_3_FDDAp 773.21423:8278 774.21758:6807 775.22094:2242 85.02819:38 85.03313:16 93.22797:23 129.05478:45 145.04837:119 147.04608:38 164.05493:17 181.06821:27 193.06215:33 303.009:16 303.05173:1356 304.0036:22 304.04718:316 304.06305:52 304.58286:18 305.0589:34 306.05853:16 345.04849:22 345.06512:25 346.0593:18 347.06509:18 424.09467:18 447.10568:23 448.07178:17 449.06454:16 449.10718:972 449.19449:16 450.08835:36 450.10727:115 450.12674:53 451.09802:71 451.12204:16 465.08545:35 465.10501:61 465.12054:23 466.06921:29 466.10895:17 502.24045:16 571.21454:53 611.14978:53 611.17456:80 611.19385:48 612.13849:39 612.16681:41 613.14661:17 613.17688:19 627.10345:17 627.16486:16 650.21222:23 659.18524:31 773.14862:16 773.20996:581 713 934 838 1476 1340 1474 2296 2323 1967 1400 2285 1705 10305 8909 9427 11360 10503 11947 2747 2715 2643 2491 2290 2409 5809 6354 7292 4173 4227 5251 9264 9597 8278 1134 1572 1346 7443 8273 7852 1040 1454 2421 4936 5407 4810 314 506 452 7716 7307 7512 11235 10977 11157 1812 1694 1657 16318 16600 17416 1912 1812 764 13099 14052 16705 729 777 19257 19787 21433 22388 35273 37490 32522 X582 582 Root_Pos_97 97 1.91 147.0483 Query-189_GU_LeafStem_Pos-146 4-Hydroxycinnamic acid 39.51376147 4.967704729 [M+H-H2O]+ 0.3466667 TRUE C9H8O3 Coumaric acid and derivatives NGSWKAQJJWESNS-UHFFFAOYSA-N O=C(O)C=CC1=CC=C(O)C=C1 MS/MS spectrum is matched but RT is different -1 -1 824.9959 648.0069 500 Mr_0_R19_1_FDDAp 147.04715:2009 148.0505:235 149.05386:136 128.9481:21 129.02458:31 130.04318:28 147.04509:186 319 569 316 1376 1419 1222 509 523 570 425 415 395 134 527 186 836 897 780 1269 1285 1218 411 424 436 3930 4298 4307 1143 1108 1026 136 140 108 1476 1494 1595 595 601 619 867 1015 847 189 449 363 620 932 615 1011 1095 971 655 822 708 1550 1508 1669 2009 1899 1897 840 711 868 498 537 686 1584 1754 2407 4142 4071 3771 12307 11681 12353 AA10001 10001 Root_Pos_21_AA 21 0.95 116.0715 Proline [M+H]+ 1 TRUE No record No record No record No record -1 -1 -1 -1 -1 Col_0_S00_3_FDDAp 116.07111:9449 117.07446:1417 118.07782:183 70.05375:22 70.06486:242 70.07076:39 116.0717:474 9878 10227 9449 24109 26477 25114 18219 20630 20539 23924 24367 26762 5661 5308 5086 35156 32347 34738 17150 16247 17113 15032 16176 15673 23804 24623 24221 19180 18926 18673 24923 23728 25449 19701 20035 21239 13548 12403 12667 24888 24838 26471 44558 48265 44857 20170 20803 20353 17324 18253 17519 23954 27000 25432 33806 33571 32999 24769 24745 26682 35740 37011 35240 46897 48798 45934 19499 21447 19952 24958 26733 25833 47738 46861 48604 AA10002 10002 Root_Pos_22_AA 22 1.25 118.087 Valine [M+H]+ 0.9066667 TRUE No record No record No record No record -1 -1 -1 -1 -1 UKNW06_460_S23_1_FDDAp 118.08633:1987 119.08968:139 120.09304:38 70.06679:16 72.08078:100 118.05318:28 1093 1168 1103 2240 2177 2130 1375 1264 1376 1210 1180 1157 1617 1609 1541 1558 1537 1450 1588 1357 1392 1389 1439 1469 1527 1734 1805 1535 1590 1498 1763 1899 1831 2064 2018 1874 1633 1614 1667 1805 1619 1639 990 944 1039 1770 1797 1499 1357 1371 1540 1379 1349 1425 1405 1503 1436 1170 1180 1180 1378 1499 1515 770 1033 956 1756 2159 1815 1987 1844 1855 2026 2190 2168 AA10003 10003 Root_Pos_24_AA 24 0.89 120.0667 Threonine [M+H]+ 0.2266667 TRUE No record No record No record No record -1 -1 -1 -1 -1 Bur_0_S02_2_FDDAp 120.06673:1751 121.07008:231 122.07344:0 74.06055:88 84.04539:32 102.05054:20 102.06415:16 120.06006:30 120.06693:77 434 596 510 956 756 887 1187 1751 1509 727 817 839 1055 953 790 1095 1227 992 900 804 979 490 611 562 599 627 643 541 820 797 933 621 747 945 1131 1063 608 464 349 856 918 876 674 441 496 601 704 595 767 865 885 1238 1037 1076 849 875 783 450 675 563 811 638 723 699 1004 854 964 1069 1008 930 879 986 1258 1264 1287 AA10004 10004 Root_Pos_64_AA 64 0.88 133.0617 Asparagine [M+H]+ 0.9866667 TRUE No record No record No record No record -1 -1 -1 -1 -1 Fei_0_S05_2_FDDAp 133.06082:1868 134.06417:242 135.06753:106 72.08159:17 74.02322:30 84.04214:20 85.04605:17 85.05181:23 116.03636:19 131.05173:31 131.0583:50 132.06178:17 133.06087:70 1785 1954 1831 2511 2582 2569 1800 1649 1702 1384 1429 1460 1591 1427 1352 1716 1868 1737 1719 1758 1835 1616 1405 1523 1778 1852 1846 1096 1100 1246 1528 1484 1535 1663 1664 1705 1377 1000 1206 1865 1937 1796 1301 1120 1188 1300 1553 1531 1741 1724 1667 1900 1583 1734 2176 2413 2296 2304 2555 2340 1432 1416 1267 1210 1306 1285 1164 1230 1354 2495 2799 3064 2063 2059 2026 AA10005 10005 Root_Pos_84_AA 84 0.88 147.0774 Glutamine [M+H]+ 1 TRUE No record No record No record No record -1 -1 -1 -1 -1 Tsu_0_S08_1_FDDAp 147.07645:22273 148.0798:3778 149.08316:533 84.03372:24 84.04524:1037 85.03456:22 85.04677:50 85.05151:80 86.03584:16 86.17818:17 101.06524:29 101.07219:95 101.13727:18 102.05704:78 102.42085:35 106.79473:25 113.02337:17 130.02861:20 130.05042:2279 130.10127:48 130.34389:16 131.01544:19 131.05402:173 131.06157:47 147.07713:394 147.09027:26 21247 22461 21563 30341 31454 30861 25724 27863 26560 31107 31674 32095 19129 20739 20251 29740 30950 29332 30931 28429 29336 30381 31131 29553 22273 22930 24298 19179 18606 22424 26794 24069 26147 32154 32015 31790 28495 26485 25734 27453 27487 27333 26788 21019 21504 19013 20551 19958 26229 25641 25876 29182 29244 30539 29594 29404 30196 33764 40185 37049 23293 22638 23062 27875 31963 30236 14286 16145 16756 34934 39057 37792 34897 35935 34213 AA10006 10006 Root_Pos_85_AA 85 0.89 148.0618 Glutamic acid [M+H]+ 0.9466667 FALSE No record No record No record No record -1 -1 -1 -1 -1 Mib_22_S03_2_FDDAp 148.06133:3626 149.06468:754 150.06804:66 1226 1618 1375 2604 1873 2532 1961 3127 2592 3076 3626 3540 1790 2192 2238 2447 2413 2542 2917 2831 2721 1338 1735 1879 1934 1958 2163 1879 1537 2323 2381 1406 2241 1861 1981 1863 1101 1335 1043 2222 2272 2451 2868 1470 1497 1396 1776 1532 2308 2270 2363 2814 2217 2922 1844 1912 1976 1622 2500 2200 2286 1873 2022 1670 2453 2562 1260 1223 1766 1913 1944 1981 3243 3246 2803 AA10007 10007 Root_Pos_87_AA 87 1.41 150.0595 Methionine [M+H]+ 0.01333333 TRUE No record No record No record No record -1 -1 -1 -1 -1 Cvi_0_S01_3_FDDAp 150.05954:1080 151.06289:99 152.06625:77 74.06043:17 86.00784:19 104.057:18 124.94483:50 470 534 478 1015 1009 1080 543 540 553 549 532 457 530 644 630 531 473 514 546 422 475 498 454 479 708 689 718 498 460 519 537 523 578 673 764 787 522 574 645 687 492 626 332 334 348 446 444 465 536 458 514 448 444 491 477 466 484 441 472 411 565 506 456 359 345 375 657 611 614 579 640 591 551 650 733 AA10008 10008 Root_Pos_93_AA 93 0.85 156.0778 Histidine [M+H]+ 0.05333333 TRUE No record No record No record No record -1 -1 -1 -1 -1 UKNW06_460_S23_2_FDDAp 156.07732:1656 157.08067:242 158.08403:221 95.06329:25 110.06181:25 110.06911:43 110.07568:85 156.07602:39 156.08455:18 345 315 378 314 485 486 695 809 698 202 241 214 202 124 189 427 481 565 482 331 358 411 428 551 441 341 402 249 224 291 338 315 462 410 349 338 361 312 313 232 248 203 259 304 227 294 235 285 502 541 557 303 338 294 399 518 448 786 772 654 364 325 307 368 379 335 305 328 265 1238 1656 1554 1194 952 914 AA10009 10009 Root_Pos_118_AA 118 0.85 175.1198 Arginine [M+H]+ 0.16 TRUE No record No record No record No record -1 -1 -1 -1 -1 Mr_0_S19_1_FDDAp 175.119:2871 176.12235:587 177.12571:92 116.07587:24 130.08896:17 131.08162:40 175.11981:85 872 1062 1120 3281 3250 2847 1163 1382 1315 599 706 625 1312 867 1112 1091 1239 1087 1259 1148 941 602 516 572 962 1018 1267 992 1366 947 1146 1372 1107 1515 1806 1706 1070 984 878 1737 1349 1574 705 1065 507 868 1389 1013 1759 2016 1675 898 833 1091 1060 973 1307 2871 3326 3129 933 928 751 827 544 1011 1812 1897 1527 1166 1222 1221 1072 1262 1355