database_identifier chemical_formula smiles inchi metabolite_identification metabolite_class mass_to_charge fragmentation modifications charge retention_time taxid species database database_version reliability search_engine search_engine_score peak_identifier s_01_1 s_02_1 s_03_1 s_04_1 s_05_1 s_06_1 s_07_1 s_08_1 s_09_1 s_10_1 s_11_1 s_12_1 s_13_1 s_14_1 s_15_1 s_16_1 s_17_1 s_18_1 s_19_1 s_20_1 s_21_1 s_22_1 s_23_1 s_24_1 s_25_1 s_26_1 s_28_1 s_29_1 s_30_1 CHEBI:30851 C9H8O3 C1=CC=C(C=C1)CC(=O)C(=O)O InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) Phenyl pyruvate Phenylpyruvic acid derivatives 233.25 987 3702 Arabidopsis thaliana 782332 4143461 665894 2096836 102788 19329 1072294 182763 274408 1862128 141707 101074 20824028 34039 259845 110704 922655 603407 78733 225425 713491 324395 83049 1603 1237202 2436117 1912085 129048 351542 Silane, [(1-ethylpentyl)oxy]trimethyl- 242.45 1010.1 3702 Arabidopsis thaliana 1429151 1406101 1313307 1528598 1254875 1138265 1509529 1011716 1197097 1587011 1134636 1100561 1410396 601707 1250498 1065299 1342113 1337942 1283000 1312858 1122077 1332838 1127350 29 1495275 1570438 1200441 1303953 1285849 Silane, trimethyl[(1-methylhexyl)oxy]- 245.23 1016.9 3702 Arabidopsis thaliana 1633120 1629630 1693537 2243282 1114127 785030 1741702 1240444 1466449 1878416 1411968 1158513 1910297 253726 1274403 1323995 1687767 1937170 1410755 1442979 1492723 1506069 985251 103891 1671191 2037315 1683772 1329139 1370343 Tetrasiloxane, decamethyl- 249.62 1028 3702 Arabidopsis thaliana 1341817 1387239 1518551 1740394 1306809 1865593 1850597 1196821 1413930 1921290 1453331 1183400 1647022 1803709 994641 1844725 1146632 1809292 1534118 1392940 1851023 1895487 1637416 1803483 1874861 2050078 1803317 1459551 2088006 CHEBI:16540 C5H5NO C1=CC(=O)NC=C1 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) Pyridine, 2-hydroxy- (1TMS) Pyridinones 253.54 1037.8 3702 Arabidopsis thaliana 7876461 7173883 8113290 8357345 9078484 7493236 8273536 7048664 7792563 9216040 8601059 7395951 6562103 7786204 3367216 4342071 4339969 8021034 7226726 7168584 7037517 7493517 7173186 5447782 7968665 8915537 9126089 8189724 8514167 CHEBI:78320 C3H6O3 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) Lactic acid, DL- (2TMS) Alpha hydroxy acids and derivatives 259.91 1053.9 3702 Arabidopsis thaliana 28365218 14569369 16597358 10305496 10004440 4582058 40716730 10789524 8960354 9942422 6683464 7009991 8985787 1251554 8964522 9299988 7074657 11047790 8109018 8352614 7790457 12947606 4547223 125298 10175306 14299736 14963840 6522834 7127009 CHEBI:17497 C2H4O3 C(C(=O)O)O InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) Glycolic acid (2TMS) Alpha hydroxy acids and derivatives 266.22 1069.7 3702 Arabidopsis thaliana 336990 509121 622804 808842 606919 256364 169828 470557 697816 879987 719931 469396 908043 859 584718 382178 743932 549622 525258 513587 625720 704126 624587 44820 788784 860419 383464 716512 689753 CHEBI:27266 C5H11NO2 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) Valine, DL- (1TMS) Valine and derivatives 272.89 1086.6 3702 Arabidopsis thaliana 1081153 819476 1099907 2512307 1654180 1154036 873676 609167 898680 945696 1313066 659146 1231126 447907 1941321 1024623 2415548 1352685 1095304 846327 479662 807574 887599 630 1537582 2802672 2661895 2324810 1790329 CHEBI:16449 C3H7NO2 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) Alanine (2TMS) Alanine and derivatives 276.91 1096.6 3702 Arabidopsis thaliana 96266607 101142527 90103144 105118436 98315126 77339448 87731879 53360919 88109091 76493518 65628049 69746415 67682133 105360226 105740512 103009627 148308989 128400877 88227135 79895451 67697676 67538454 60252404 49679771 134895812 182426048 96804670 146793109 117286224 CHEBI:16995 C2H2O4 C(=O)(C(=O)O)O InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) Oxalic acid (2TMS) Dicarboxylic acids and derivatives 286.14 1122.2 3702 Arabidopsis thaliana 22540866 14518751 12776202 10452361 25749914 9342927 7236488 51744471 24003452 8330296 13328779 24479878 6725529 9794752 62329485 8933128 19613704 9143808 11013797 13495224 7274090 8865907 13213445 6619095 6829655 6427670 12422258 25101360 8110975 1,3-Bis(1,1-dimethylethyl)-1,1,3,3-tetramethyldisiloxane 290.15 1133.7 3702 Arabidopsis thaliana 2311797 1920832 2063847 1791802 1927659 1463283 2448781 2036762 1969026 1870335 1815871 1804980 1726293 1816653 1859485 1823671 2103608 1916972 2071151 1759274 2116164 1940405 1606196 1336766 1891714 2091576 2590532 1666223 1750176 CHEBI:15901 C4H6N2O2 C1CNC(=O)NC1=O InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) Dihydrouracil_2TMS Pyrimidones 290.62 1134.9 3702 Arabidopsis thaliana 3697159 3365461 3243456 4008971 3309074 2891823 3889440 3430514 2977828 3464417 3123425 2760753 3847223 3152734 3247559 3476822 3572140 3027718 2786950 2587805 2924796 2842212 2282622 1295963 3271707 3464949 6822617 2602182 2781252 CHEBI:30794 C3H4O4 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) Propanoic acid, 3-[(trimethylsilyl)oxy]-, trimethylsilyl ester Dicarboxylic acids and derivatives 291.52 1137.4 3702 Arabidopsis thaliana 184556 141596 208672 288627 397804 277248 270207 106611 317978 364504 318866 161286 115160 131362 184016 287074 415400 416238 293611 295820 290058 236748 410777 47148 270747 284466 177233 268412 131851 CHEBI:36592 C4H7NO C1CC(=O)NC1 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) Butyro-1,4-lactam (1TMS) Pyrrolidine-2-ones 294.87 1147 3702 Arabidopsis thaliana 123824 99934 139355 156283 158623 120077 110255 140869 137686 150435 107681 166567 151483 661403 178023 117797 178972 117283 75703 67691 25462 163532 109145 101379 165977 252584 142424 132768 120414 CHEBI:25017 C6H13NO2 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) Leucine, DL- (1TMS) Leucine and derivatives 297.52 1154.3 3702 Arabidopsis thaliana 261796 160635 263761 438418 139244 86496 260925 136632 264838 155336 277718 117033 179280 10285 230205 104195 273018 127601 212054 169417 91921 98838 114175 186847 202458 451667 372952 190920 176100 CHEBI:35621 C4H9NO2 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) Butyric acid, 2-amino-, DL- (2TMS) D-alpha-amino acids 301.74 1166.2 3702 Arabidopsis thaliana 390487 354315 350490 444969 436969 339880 324876 259427 375077 262355 214730 252055 242625 386957 406924 356085 474771 361324 274064 310222 225177 308011 232464 199020 573518 787453 433559 518481 469320 CHEBI:30794 C3H4O4 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) Malonic acid (2TMS) Dicarboxylic acids and derivatives 311.64 1194.1 3702 Arabidopsis thaliana 557526 326656 603235 108930 838264 734964 389979 606125 715491 394772 752136 670940 73081 411099 289939 37318 237561 1648 316609 431229 82762 651953 415634 31478 282890 377592 5822 444676 81921 CHEBI:27266 C5H11NO2 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) Valine, DL- (2TMS) Valine and derivatives 316.55 1209.1 3702 Arabidopsis thaliana 18938231 16500559 16730669 25457266 23618585 19279957 18058266 14784469 17993368 18088228 15291472 15513365 19404322 26876410 26314301 30705894 38216147 30470758 14500957 14322809 13208721 16063216 13798354 13075021 29854803 38663570 35034118 34930832 36734017 CHEBI:30830 C4H8O3 C(CC(=O)O)CO InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) Butanoic acid, 4-[(trimethylsilyl)oxy]-, trimethylsilyl ester Hydroxy fatty acids 322.46 1227.7 3702 Arabidopsis thaliana 860103 743048 863360 978822 775891 758628 1012155 608880 561739 1079238 748187 681922 919572 560078 889649 891744 934182 888781 980946 749745 972121 938830 794896 478039 1084643 1076098 1034753 751608 776146 CHEBI:17115 C3H7NO3 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 Serine, L- (2TMS) Serine and derivatives 329.86 1251 3702 Arabidopsis thaliana 4663783 3359383 7401497 24843291 6495206 4416064 5060774 3275762 4209055 29499671 27612764 9286944 12373913 257158 8773172 18374534 40006439 25470554 4674770 3990389 3510069 11014772 12826725 445241 8609767 16172301 71714306 27259072 23440635 CHEBI:26078 H3O4P OP(=O)(O)O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) Phosphoric acid (3TMS) Non-metal phosphates 333.15 1261.4 3702 Arabidopsis thaliana 294623490 277368410 280722476 338985045 336304800 293032798 277726431 236530394 289664933 260759210 267860477 241219535 222121259 271572108 282014215 262415487 298198265 251239489 245065188 250673127 208847600 244580492 225457994 172525395 279789176 327348669 278711304 274686116 262683640 CHEBI:25017 C6H13NO2 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) Leucine, DL- (2TMS) Leucine and derivatives 333.88 1263.6 3702 Arabidopsis thaliana 6898731 5753505 6220426 6516357 7043845 5333916 7307455 7125750 8683196 4726273 5234482 6327188 4059992 6853963 6737265 6202381 7471514 5096000 4965733 5499461 4140873 4589327 3619211 3602321 7093949 8327900 5037746 6304864 6334488 CHEBI:38264 C6H13NO2 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) Isoleucine (2TMS) Isoleucine and derivatives 340.85 1285.7 3702 Arabidopsis thaliana 1976098 1603196 1892013 1543305 2122547 1582679 1845010 1953763 2200985 1630390 1782854 2423020 771206 2111445 1608408 2055410 2356204 1485368 1373528 1422566 1205284 1624242 1199155 1742528 1671294 1959039 1631820 2265108 2042160 CHEBI:38263 C4H9NO3 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) Threonine, DL- (2TMS) L-alpha-amino acids 341.42 1287.3 3702 Arabidopsis thaliana 2890447 2163077 3344779 10071481 2663717 1834910 3560480 1945293 2462139 7259243 6437873 2461678 6731211 15894 4237160 5065145 9555762 6657550 2709988 1948942 2095564 2446674 2200365 4487 5542265 9269320 13687333 6075410 6060497 CHEBI:26271 C5H9NO2 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) Proline, DL- (2TMS) Proline and derivatives 343.87 1295.2 3702 Arabidopsis thaliana 220900291 186921834 205246875 239558739 309751392 203746251 104734870 195604363 223094425 119968424 194904412 235801228 147902927 178370881 294778633 285271717 380923476 302640120 160764081 195879801 122037364 215534650 180820840 134321976 186190197 194138671 327289223 392498759 333902046 CHEBI:15741 C4H6O4 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Succinic acid (2TMS) Dicarboxylic acids and derivatives 345.67 1300.9 3702 Arabidopsis thaliana 226272575 213731241 166347039 142789069 155980159 142818197 99730439 82934628 119198886 184065487 182540853 224553739 133272140 149743260 128491569 114000857 110004841 141377708 127263848 191404567 162986142 238043528 193015707 161666667 205864299 211960411 184627537 176620584 211911562 CHEBI:15428 C2H5NO2 C(C(=O)O)N InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Glycine (3TMS) Alpha amino acids 346.1 1302.3 3702 Arabidopsis thaliana 97680832 105678978 228305396 290178158 238464206 187836887 348289141 346840485 317226596 169578864 178372750 72792698 224438188 231824797 286338668 249334336 347902496 239588352 276387276 152790930 193256208 74477398 108462369 67691496 90863703 120326441 178610334 179050565 117894163 CHEBI:33508 C3H6O4 C(C(C(=O)O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) Glyceric acid, DL- (3TMS) Sugar acids and derivatives 349.91 1315.6 3702 Arabidopsis thaliana 6044364 4219836 4478816 10583709 11409545 4142786 3376571 3013511 3126555 16799696 13119238 5138625 1482880 1920276 2311403 5959440 10568158 10318101 3647788 3895112 3025524 15552486 20285040 14590106 3098974 5704464 8604498 13363663 16646893 CHEBI:17781 C12H10N4O2 CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) Lumichrome (2MEOX) Flavins 354.33 1331 3702 Arabidopsis thaliana 9690676 14841129 12497051 19834732 7982990 11685124 43855069 9925764 11659673 39867717 13438381 9269051 25407416 23494009 6646111 17699682 6482299 19969567 16359001 12148518 33607740 16606028 14477696 17404893 22646947 24796479 12388468 6057543 16950142 CHEBI:18012 C4H4O4 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ Fumaric acid (2TMS) Dicarboxylic acids and derivatives 356.75 1339.7 3702 Arabidopsis thaliana 2143487 1418321 2599547 2075516 2224000 1078836 1584223 2374660 2414592 2528640 3121145 2474846 1180931 1226258 2243563 1157757 2151659 1341421 1854105 2140847 1341296 1841017 1885422 1277576 1148539 1197855 1675569 1618637 1210857 CHEBI:17115 C3H7NO3 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 Serine, L- (3TMS) Serine and derivatives 358.68 1347.4 3702 Arabidopsis thaliana 75109968 64717684 104474190 227669951 240376765 154710186 84467682 70960495 84126573 359337326 345199624 257790594 117822131 162226211 206536370 364675249 463846873 388283182 85114588 65297660 63936135 231540599 280855598 236859360 146301237 166712268 422606935 442749187 359847193 CHEBI:16934 C4H6N2O2 C(C#N)C(C(=O)O)N InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 Alanine, 3-cyano-, L- (2TMS) Alpha amino acids 363.59 1363.5 3702 Arabidopsis thaliana 1806792 1833444 1917685 2729559 2585682 1977498 2171974 1767135 2266277 2120058 2118596 1584802 2345337 2851109 2244477 2619468 3481086 2750691 2452448 2111127 1998765 1670685 2264720 1780196 3156738 4059411 2378171 3080305 3108470 CHEBI:38263 C4H9NO3 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) Threonine, DL- (3TMS) L-alpha-amino acids 366.08 1372.9 3702 Arabidopsis thaliana 56461797 45499583 56969002 116039806 116213099 73390964 52081122 44846310 51635511 130708528 115441674 80360877 68104507 98286617 123039637 157921662 230696202 160501371 42963863 38814431 31543272 65087608 64269801 50198295 88072137 109380183 174977804 188256646 167112324 CHEBI:144050 C5H8N2O2 CC1C(=O)NCC(=O)N1 InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8) (3R)-3-Methyl-1,4-bis(trimethylsilyl)piperazine-2,5-dione Alpha amino acids and derivatives 367.15 1376 3702 Arabidopsis thaliana 247361 356521 251238 553300 412994 399960 262625 220810 320831 859838 763579 427991 528520 462151 866180 1253213 1532758 1237315 241359 228940 260633 500386 394381 236902 700616 635342 1372088 1155723 1048098 CHEBI:17859 C5H8O4 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) Glutaric acid (2TMS) Dicarboxylic acids and derivatives 372.06 1393.2 3702 Arabidopsis thaliana 585892 496925 497675 813979 728991 533689 583525 274729 476836 933516 701655 421839 414754 393485 366586 474321 619727 555758 270038 244431 233743 456185 456198 209500 578756 722353 566536 565213 557927 CHEBI:86348 C4H8O4 C(CO)C(C(=O)O)O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) Butanoic acid, 2,4-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester Short-chain hydroxy acids and derivatives 372.96 1396.3 3702 Arabidopsis thaliana 793233 782574 917377 948744 616950 856499 875953 547059 589544 1112086 857008 469448 313361 325713 579868 307707 647576 509280 614651 478223 249270 435940 313131 216693 415377 471879 766940 472771 598743 CHEBI:16958 C3H7NO2 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) Alanine, beta- (3TMS) Beta amino acids and derivatives 379.46 1421.8 3702 Arabidopsis thaliana 8358228 6720988 8028594 11419527 12902799 8415219 7902768 6273743 8704539 10444929 9342293 6809661 5687995 4322124 9994796 9727235 12806901 9598057 4588452 5172006 3664289 6251077 7594954 4607859 6972727 6543543 7095467 11265496 11917203 CHEBI:30653 C4H9NO3 C(CO)C(C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) Homoserine, DL- (3TMS) L-alpha-amino acids 383.68 1436.6 3702 Arabidopsis thaliana 3807431 3091163 4120330 4166054 4038462 2635401 4241707 3557169 4666563 2824989 2727552 1965562 1863183 2625010 2910269 2532987 3873398 2479225 3492784 3039395 2324432 1784559 1716372 1149359 2938596 3744682 2219159 2486857 2197310 CHEBI:76341 C5H10N2O C1CC(C(=O)NC1)N InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8) Piperidin-2-one, 3-amino- (2TMS) Alpha amino acid amides 387.66 1451.8 3702 Arabidopsis thaliana 4773661 4473215 5613777 7825504 9474256 6472938 7934583 7265041 8315888 8432380 10136946 6635386 4846206 7199127 8772017 12724286 20229258 13335323 9123351 5697543 5961775 5498726 15420128 13434398 5088364 6435314 24214408 25787735 21446822 CHEBI:6650 C4H6O5 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) Malic acid, DL- (3TMS) Beta hydroxy acids and derivatives 393.04 1471.9 3702 Arabidopsis thaliana 54897111 43375714 51036805 30589684 27324210 20163809 29242134 26647554 33866699 65043603 49789800 29695329 9095571 11001218 13101594 11556284 20602363 16408901 31079364 31960461 26149434 36564516 26111254 18041196 18374685 21823382 13868012 13629316 12739625 CHEBI:22653 C4H8N2O3 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) Asparagine [-H2O] (2TMS) Asparagine and derivatives 400.11 1498.8 3702 Arabidopsis thaliana 14650766 10493420 14420767 20486941 21004169 10783468 16642114 14051105 18698885 16078850 17463065 12214416 12661601 17670107 19849197 17021568 31834747 18760760 17897372 14746802 13118826 13323962 16420118 10065580 19233875 27437365 21355410 23540486 22325693 Salicylic acid, 3,4,5,6-D4- (2TMS) 401.91 1506 3702 Arabidopsis thaliana 254271162 226738203 235980649 273329206 260489265 196500106 209538243 191158654 216062692 250577242 241998061 185886922 198997959 190365554 227964868 192807396 256898595 204279186 197145114 195578838 194472545 193700123 192094362 145081275 206628214 243481469 230252501 231201054 217729880 CHEBI:16811 C5H11NO2S CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) Methionine, DL- (2TMS) Methionine and derivatives 404.26 1515.8 3702 Arabidopsis thaliana 7689659 580027 7445519 5337091 529763 418796 7320012 500058 6584334 7315567 510927 7678348 7561849 9467060 513198 606650 870261 676597 819376 8429722 9856975 8396949 7605820 513719 6728794 7428297 6037712 1124938 968145 CHEBI:16010 C5H7NO3 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) Pyroglutamic acid, DL- (2TMS) Alpha amino acids and derivatives 405.52 1520.7 3702 Arabidopsis thaliana 741613389 649590129 695118652 880357039 772157473 698378284 714818606 689814691 744382355 691714078 693672035 620202392 622909153 675054767 790753146 715273961 838976615 698406634 671547260 662272228 576058841 609355071 627122150 540724217 757995753 659695214 781928590 816858006 819751114 CHEBI:16865 C4H9NO2 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) Butyric acid, 4-amino- (3TMS) Gamma amino acids and derivatives 406.19 1523.5 3702 Arabidopsis thaliana 25913650 22222973 23972745 28804696 29710083 27606899 22197226 16639846 20803875 26672062 26372652 30050605 19681511 23557919 24032055 27959214 29625309 24900901 18482030 19201734 16447384 20637622 16026024 15246258 32028508 39663749 26851416 23983276 26323288 CHEBI:49059 C4H8O5 C(C(C(C(=O)O)O)O)O InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1 Threonic acid (4TMS) Sugar acids and derivatives 409.81 1538.1 3702 Arabidopsis thaliana 25489066 19609982 26813675 61418908 55041496 29075132 35318451 37305811 35065526 54497529 41673682 19872592 13319721 25340600 41571313 37250279 37749719 19729395 7928017 9418033 4711763 10762196 23691683 16834996 8418441 15461547 9639150 19249854 19106659 CHEBI:17084 C5H8O5 C(CC(=O)O)C(C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) Glutaric acid, 2-hydroxy- (3TMS) Short-chain hydroxy acids and derivatives 414.42 1556.8 3702 Arabidopsis thaliana 28633 38325 34854 8261 15187 2195 7306 2616 3771 5765 19970 5882 7943 10888 7465 7818 14370 11093 3674 10861 9958 21531 5822 2708 556 3750 1893 7240 1038 CHEBI:30915 C5H6O5 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) Glutaric acid, 2-oxo- (1MEOX) (2TMS) Gamma-keto acids and derivatives 414.82 1558.5 3702 Arabidopsis thaliana 879954 671206 497175 211097 53733 150931 662235 239196 449643 1055447 487985 487160 282959 212241 117839 184136 121523 243846 584849 604353 1059392 760323 470993 360431 349050 312592 183708 308516 398831 CHEBI:28300 C5H10N2O3 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) Glutamine [-H2O] (3TMS) MP Alpha amino acids 421.53 1585.7 3702 Arabidopsis thaliana 35788710 28180211 35893150 47582162 60180669 33752495 55054522 27378168 49158855 50682873 36502214 29664111 29740269 42395169 37585708 41291193 60543971 48525367 38984081 33204922 31937050 36931906 38358016 26075738 47610879 142581803 124505483 50408513 64655671 CHEBI:15729 C5H12N2O2 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 Ornithine, L- (3TMS) L-alpha-amino acids 425.31 1601.2 3702 Arabidopsis thaliana 9779731 8192613 10670527 16109689 16560860 8621584 14589531 14340375 16302053 17759063 19895212 12478448 9686603 4732755 17243135 24332129 41169305 25097857 14772307 10377612 9923844 9214275 23000501 15064107 8775218 14397132 37044746 48620866 38706431 CHEBI:18237 C5H9NO4 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) Glutamic acid, DL- (3TMS) Glutamic acid and derivatives 425.84 1603.4 3702 Arabidopsis thaliana 61424517 56586574 60811189 66429314 62594757 45272790 58287296 48610263 60386578 64996101 63186444 56518838 48573189 50701464 57677594 47793436 65882419 60148347 55401460 56735702 52487897 61119636 54096114 39097411 53765318 61295507 56616875 60714244 61662268 CHEBI:18237 C5H9NO4 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) Glutamic acid, DL- (3TMS) Glutamic acid and derivatives 426.04 1604.2 3702 Arabidopsis thaliana 36265591 29037170 28649558 34098626 32772540 22186316 25811675 22920856 29696028 49591077 44170938 29622949 12873754 18028140 23827505 25011241 38793609 26349814 24430748 23772312 17393531 30052573 32462658 21621574 22200914 32169351 26686872 34334881 32002499 CHEBI:22653 C4H8N2O3 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) Asparagine, DL- (3TMS) Asparagine and derivatives 427.87 1612.5 3702 Arabidopsis thaliana 1994300 1391744 1461072 4005839 4638746 1605360 1849056 1939518 3093652 1766835 1693556 1198405 2355234 4446531 3771423 4405730 5179757 4586300 1899726 1707720 919974 946926 1889813 868987 3214084 6676333 3638022 4928364 5906938 CHEBI:28044 C9H11NO2 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) Phenylalanine, DL- (2TMS) Phenylalanine and derivatives 431.06 1626.3 3702 Arabidopsis thaliana 2264183 1522656 2062409 7187039 5836782 3996250 2955049 2307378 2965727 6128912 5976040 4539983 5802814 6054120 6060485 8451292 9520117 8443928 2547773 2307448 1734292 3472633 3948584 2939003 3406713 3655503 7639585 6969253 5941637 CHEBI:15725 C3H10N2 C(CN)CN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 Propane, 1,3-diamino- (4TMS) Monoalkylamines 435.8 1646.7 3702 Arabidopsis thaliana 1981616 1586984 1997515 3213932 2430902 1802273 2331272 1867178 2285769 2511709 2211103 1641785 1419342 1617974 2519600 2237299 3204957 2293050 1788754 1651066 1416169 1380134 1734757 1185082 2392827 1602991 1958484 2803317 2945788 CHEBI:45506 C5H10O5 C(C1C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 Ribose, D- (1MEOX) (4TMS) Pentoses 437.53 1654 3702 Arabidopsis thaliana 1113876 855433 955900 1105684 1006166 687640 834263 824606 950460 1118054 1144171 932195 538197 1072584 878954 762481 1241150 828769 711085 760422 625646 983452 952020 644517 721403 892248 901024 1034456 956594 CHEBI:22653 C4H8N2O3 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) Asparagine, DL- (3TMS) Asparagine and derivatives 438.36 1657.9 3702 Arabidopsis thaliana 40298589 31672061 36419645 71440759 67134216 37987799 44137478 40176796 51399087 39840487 38775786 26886974 35994864 40267762 61732256 50106648 74381263 49295751 39341403 35699597 28534618 23800540 34846828 25448356 52474761 80481487 66332711 73326730 61519890 CHEBI:9300 C8H14O4 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) Suberic acid (2TMS) Medium-chain fatty acids 444.83 1685.6 3702 Arabidopsis thaliana 1491311 1498948 1419023 2120702 1785346 1392003 1487472 1658543 1372738 1743910 1544142 930593 1668348 1303291 2183755 1661865 2890044 2257350 999555 950901 708894 1484120 1418445 963967 1407850 1825 1166211 2214786 2051827 CHEBI:37023 C6H11NO4 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 Adipic acid, 2-amino-, DL- (3TMS) L-alpha-amino acids 447.56 1697.7 3702 Arabidopsis thaliana 1809700 11388569 7864485 17808221 1789435 11630425 1418580 1699809 1935559 11913114 8883011 912355 10693942 11601725 2018773 11293125 1891628 11845364 1291113 1475565 839769 1286674 994709 665742 1502765 2275574 12842973 11300135 1487634 CHEBI:28300 C5H10N2O3 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) Glutamine, DL- (4TMS) Alpha amino acids 451.01 1713.1 3702 Arabidopsis thaliana 110438850 87489199 90340180 173363364 256189644 71377251 131837137 113006199 161072420 151313917 114063986 82484986 125141622 189238652 201406037 183362706 276399260 153123229 87292557 78775978 67691603 70055497 105676392 40739874 162700642 387411530 125656642 237064141 228705905 CHEBI:32805 C6H6O6 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- Aconitic acid, cis- (3TMS) Tricarboxylic acids and derivatives 454.23 1727.8 3702 Arabidopsis thaliana 14706 5768 53021 5097 5051 4733 4703 11592 23415 41965 98764 29708 607 3597 2748 2758 8864 1048 4005 11065 1331 36374 6897 1693 268 957 6680 1233 1167 Putrescine, 2,2,3,3-D4- (4TMS) 456.06 1736.5 3702 Arabidopsis thaliana 142194719 156311819 172083370 180540097 169420932 105908085 166331637 138869618 170689330 106988715 110611868 112651385 180476250 161664882 165061947 103269818 125667476 156442421 185467222 195361989 207973217 145372703 130252984 92194208 163774462 160940695 126974924 128117066 127061201 CHEBI:17148 C4H12N2 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 Putrescine (4TMS) Monoalkylamines 456.45 1738.3 3702 Arabidopsis thaliana 14189034 13249962 14710779 26075670 23497108 16428139 13964945 12330867 13448743 10373027 11167247 9505801 19232681 18706438 28349506 16293446 21121386 18364874 13538040 12300234 12176379 9301796 8525516 5955150 20584182 21026986 20572787 17712830 17553797 CHEBI:18050 C5H10N2O3 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 Glutamine, L- (3TMS) Alpha amino acids 461.43 1762.5 3702 Arabidopsis thaliana 570621495 509425490 549242563 676329437 658757147 502364851 561167170 534496392 641418838 602672820 589717384 503769886 470897650 628903001 657899576 603515899 674150262 611383090 521042167 508573367 448450063 466087215 490115702 432540865 606981976 638183472 678501672 642112482 663346763 CHEBI:16119 C7H10O5 C1C(C(C(C=C1C(=O)O)O)O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 Shikimic acid (4TMS) Shikimic acids and derivatves 466.28 1783.1 3702 Arabidopsis thaliana 1668433 1518682 1862421 1110338 833395 771705 1956024 1746762 1986872 2819340 2321416 1338859 285010 1310662 543603 594210 758143 664527 964048 1070822 868833 1414191 1487492 985541 750341 492926 705333 563160 601579 CHEBI:30887 C6H8O7 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) Isocitric acid, DL- (4TMS) Tricarboxylic acids and derivatives 469.67 1798.6 3702 Arabidopsis thaliana 39713650 29917240 38475759 19241112 20529994 15788079 23922145 20856060 27969606 60375676 41931234 36713520 5697399 8509155 10804598 7076788 7712469 7069767 13728073 19408768 13472994 33753177 19945332 12696661 12626376 12186184 9233541 11500922 9241202 CHEBI:18257 C5H12N2O2 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) Ornithine, DL- (4TMS) L-alpha-amino acids 471.43 1806.7 3702 Arabidopsis thaliana 6995660 8229063 29847863 48151402 36573966 17981402 21036170 22310568 19271699 99334573 94546772 49399130 28892565 26848241 44049536 86773315 138003448 90839740 21141820 11363277 12641504 24277757 57306544 30696008 8009479 9835176 106043249 100684964 68510573 CHEBI:17521 C7H12O6 C1C(C(C(CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 Quinic acid, D(-)- (5TMS) Quinic acids and derivatives 478.33 1839.9 3702 Arabidopsis thaliana 2081851 3342330 1238385 3585227 3337790 3552115 1457394 1465454 2001738 2047969 2024240 2847867 5091231 7411029 8360365 2008658 12169640 12312093 3186519 2975045 1583905 6176987 3989564 3057220 16589451 13177073 8649540 15665880 18061502 Tetradecanoic acid, 1,2,3-C3-, n- (1TMS) 478.73 1841.8 3702 Arabidopsis thaliana 131507931 115687393 135439010 152513212 120783223 85700575 133006801 97627165 133325038 140429178 133633220 124232900 110183598 124498251 130104247 105137751 148905374 138164828 120186343 127267537 99361937 131617917 119112143 85470928 106642238 146981885 138947979 138477014 142417300 CHEBI:48095 C6H12O6 C(C(C(C(C(=O)CO)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 Fructose, D- (1MEOX) (5TMS) Monosaccharides 480.19 1851 3702 Arabidopsis thaliana 318870109 306666139 303305298 361015897 330211872 273614012 286808394 251118456 303849785 289985810 266069215 293211673 272482664 280274354 287030950 285335750 318120745 317123069 299964711 325777504 309686245 325348560 309096518 300864786 279431012 308640713 333492655 332734777 310897283 CHEBI:48095 C6H12O6 C(C(C(C(C(=O)CO)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 Fructose, D- (1MEOX) (5TMS) Monosaccharides 482.38 1859.6 3702 Arabidopsis thaliana 495160118 507156015 426431477 355911971 345716168 278556704 351273190 253975065 344920809 282174202 261751983 311540684 334669661 322709754 283558338 312989676 416861810 429430764 407853727 473228391 429238112 361585857 331358970 235797693 448998102 497392979 432723177 410914081 419903043 CHEBI:28563 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 Mannose, D- (1MEOX) (5TMS) Hexoses 482.78 1861.6 3702 Arabidopsis thaliana 2496179 4572193 4613969 0 0 705526 0 0 0 1290118 0 0 0 0 807234 0 1406664 1212471 5306426 3537619 5342010 0 0 0 1554769 1868966 5503134 1343343 1811354 CHEBI:28563 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 Mannose, D- (1MEOX) (5TMS) Hexoses 485.77 1876 3702 Arabidopsis thaliana 33381550 37233739 36009625 36485402 33379033 37216065 35670132 35869715 35817981 36125725 34663180 34817718 33702134 40826844 35984673 35495704 36869950 37437297 39367913 35329926 39937228 38026698 34750455 37980402 39624867 37408268 38380730 32307337 35779246 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 Glucose, D- (1MEOX) (5TMS) Hexoses 486.1 1879.4 3702 Arabidopsis thaliana 523940170 535428167 551694180 535457465 536934500 487123609 502751673 476034852 521132730 341462061 500039561 505076018 331065299 330019085 343755553 522025211 531937033 547000627 575013195 525437548 575043137 545797399 492702862 450751920 562824845 575438674 593807040 308373595 306823038 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 Glucose, D- (1MEOX) (5TMS) Hexoses 490.91 1900.6 3702 Arabidopsis thaliana 224510004 223395632 235816681 220087646 268029221 244168450 250686186 197499773 255912131 247187012 237465457 248982220 250036064 266050344 252548793 265017952 231894947 235642687 255630643 231992781 251050145 267767413 229992737 175277469 227931957 204424349 236482216 231268167 240271365 CHEBI:25094 C6H14N2O2 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) Lysine (4TMS) D-alpha-amino acids 493.01 1911.2 3702 Arabidopsis thaliana 5839303 4907179 7522056 9248129 8519984 4821078 6238741 7020953 7599724 10383085 12547546 10368797 5533859 5104085 10255040 12066250 18834856 10674443 6735665 5098900 4361527 6355344 8830376 6193533 5343703 7637365 17999223 19119839 16631058 CHEBI:33885 C6H10O7 C1(C(C(OC(C1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 Galacturonic acid, D- (1MEOX) (5TMS) Glucuronic acid derivatives 495.93 1925.9 3702 Arabidopsis thaliana 414152 7549252 7020649 12405292 886445 720450 712500 713007 473787 972342 347320 749346 677978 10136852 12227648 557865 13625724 1375508 456081 8455506 436341 483224 370173 859323 11223921 13710118 20591958 756115 13436305 CHEBI:17895 C9H11NO3 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 Tyrosine, L- (3TMS) Tyrosine and derivatives 496.82 1930.5 3702 Arabidopsis thaliana 536342 322089 404384 1135142 1169653 846580 649779 637814 644336 1262912 1290659 1515807 728809 594559 1303168 1381253 1958058 1536702 509420 335578 418228 687928 659381 706751 1053820 1345824 1177885 1343761 1263313 CHEBI:33885 C6H10O7 C1(C(C(OC(C1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 Galacturonic acid, D- (1MEOX) (5TMS) Glucuronic acid derivatives 499.98 1946.7 3702 Arabidopsis thaliana 3850535 16292483 6019597 5519970 3764918 6825748 1228445 3413622 6075994 2021217 966579 1452751 772299 597370 8499568 4000955 10094581 7796577 3091343 1982731 1041578 4460104 1174434 593396 9695271 8655741 2356506 2902168 2737852 CHEBI:17395 C9H8O4 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- Caffeic acid, cis- (3TMS) Hydroxycinnamic acids 505.22 1973.1 3702 Arabidopsis thaliana 106662 58428 21991 12400 34004 59042 12503 18169 25240 19684 7831 23237 124687 74060 55928 30235 24274 29140 18513 22673 36000 31220 11315 19532 35606 65380 14304 44545 53478 CHEBI:16217 C6H10O6 C(C1C(C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 D-(+)-Gluconic acid delta-lactone (1MEOX) (4TMS) Gluconolactones 507.08 1982.7 3702 Arabidopsis thaliana 3447689 2886001 3151751 5000358 4100308 3248188 3276511 2528135 3320530 4035128 3411042 2493308 2655464 2890898 3785028 3203656 4616466 3577952 2742181 2452197 2386381 2710525 142004 185995 3401702 4543964 437783 3668045 3727085 CHEBI:15756 C16H32O2 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Hexadecanoic acid, n- (1TMS) Long-chain fatty acids 517.81 2038.7 3702 Arabidopsis thaliana 157008254 141773327 159157313 174088188 151079595 114665118 149489482 125832439 153627074 162703712 155663209 148320466 130958021 182614832 155718621 130005931 173303802 150872144 136837348 144089001 119848598 151493769 130163818 96681365 128268201 167042958 152663262 149292656 150547888 CHEBI:76350 C11H12O5 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3- Sinapic acid, cis- (2TMS) Hydroxycinnamic acids 520 2050.3 3702 Arabidopsis thaliana 13953328 12790073 12032032 16035280 15401150 11970800 10966189 8153060 12145222 16070780 15132650 11660583 8722634 12449192 11894578 11870196 18133092 10300295 6649531 7329207 4702885 9508028 9554380 6514359 11917233 15967813 10358496 11818332 12839257 CHEBI:24848 C6H12O6 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H Inositol, myo- (6TMS) Cyclohexanols 525.94 2081.6 3702 Arabidopsis thaliana 107177073 107435943 105403333 140875342 121952183 100690871 87427334 71009125 97214967 120059114 108268155 117310507 110503958 119259346 128309562 128465975 183334213 157728647 82916834 94473219 89025097 121590545 91348130 66937186 122361072 158472878 185314381 198160917 202975551 CHEBI:16433 C9H8O4 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ Caffeic acid, trans- (3TMS) Hydroxycinnamic acids 534.47 2128.5 3702 Arabidopsis thaliana 167541 164738 175012 288375 261210 218725 149690 228668 203793 151386 162106 157027 157068 581534 309877 134411 256515 189555 123164 162854 100737 151447 136634 73969 206073 254227 150769 188909 205120 C20H40O CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3 Phytol (1TMS) Acyclic diterpenoids 541.08 2165.1 3702 Arabidopsis thaliana 162731 168820 261816 283806 308389 177526 251294 271443 299713 418455 372380 264379 167233 173627 219018 226075 364051 235732 212481 159671 178796 217778 295663 270146 134715 171727 222169 230351 226507 CHEBI:16828 C11H12N2O2 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 Tryptophan, L- (3TMS) Indolyl carboxylic acids and derivatives 549.94 2214.5 3702 Arabidopsis thaliana 4958211 3376005 4546717 4239824 4925187 5027883 4523203 3287618 3905955 5381332 4506912 4657394 3366095 7751174 3621796 4164466 5125929 4311729 4214211 3496840 3505668 4507510 3172032 2741431 4432849 4966509 4538942 4084331 5084955 CHEBI:16765 C10H12N2 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 Tryptamine (3TMS) Tryptamines and derivatives 552.5 2229.6 3702 Arabidopsis thaliana 3457 1855 2059 7789 1809 877 3128 2327 3635 560 206 2654 42 3700 1016 3364 3523 5491 1056 99 2185 3572 168 4061 3178 3632 3209 1034 6839 CHEBI:16765 C10H12N2 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 Tryptamine (3TMS) Tryptamines and derivatives 553.7 2236.5 3702 Arabidopsis thaliana 10007370 9187307 9071292 12532850 10362189 9721707 7781704 7240493 9097074 11038332 10190460 9585298 8069862 28134536 9823975 10181307 12532142 10103198 6914925 7077571 5066345 8771475 8748824 6629985 8950283 12484177 9468663 11305549 10812368 CHEBI:15714 C11H12O5 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ Sinapic acid, trans- (2TMS) Hydroxycinnamic acids 553.76 2237.1 3702 Arabidopsis thaliana 4304106 4354532 3923680 6398553 4615746 4316238 3179245 2918351 3952049 4735958 4698075 4306614 3640881 6631832 4224076 4957213 6121345 4707328 2863105 2588748 1799676 3558989 3816529 2591808 4105892 5395087 4883231 5871346 5548150 CHEBI:16610 C7H19N3 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 Spermidine (5TMS) Dialkylamines 556.55 2253.3 3702 Arabidopsis thaliana 76568 113650 97217 144265 149004 75441 84385 126513 182889 23945 22980 37955 102998 18636 130331 91605 106083 60267 89071 112820 181404 49161 115375 30359 94951 89372 48525 116725 92585 CHEBI:17053 C4H7NO4 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 Aspartic acid, L- (3TMS) Aspartic acid and derivatives 557.75 2260.3 3702 Arabidopsis thaliana 8537 8539 10369 646 3277 37979 28746 2314 17626 74500 13735 14076 18595 74400 70953 32404 29872 43600 6721 13999 26684 9617 48927 26262 26884 34547 13715 6524 11855 CHEBI:16283 C6H12N2O4S2 C(C(C(=O)O)N)SSCC(C(=O)O)N InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 Cystine, L- (4TMS) L-cysteine-S-conjugates 561.43 2281.1 3702 Arabidopsis thaliana 2245419 1765830 1922803 3209793 2987571 2287560 1911346 1766529 2160044 2287470 2095845 1505426 1774940 2543163 3085285 2312646 3411018 2138193 1300359 1306887 1014870 1152923 1596741 1118061 1898922 2725622 2427080 2902235 2194708 CHEBI:17665 C6H13O9P C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 Glucose-6-phosphate (1MEOX) (6TMS) Hexose phosphates 563.89 2295.6 3702 Arabidopsis thaliana 11373719 9940923 10447862 21051578 20137611 14878784 10303478 9909774 11841931 12577910 11931335 8795936 11170554 14210481 20102424 14873050 21558018 14934676 6074945 7525135 5232634 6736680 9130246 6636507 13658746 18236023 15249684 17352592 14648506 CHEBI:18297 C6H13O9P C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1 Inositol-1-phosphate, myo- (7TMS) Inositol phosphates 581.72 2403.4 3702 Arabidopsis thaliana 2174449 1870343 2084644 2123797 2041410 1869729 1551896 1871118 1917308 1883488 2062115 1939811 1191235 1467745 2052999 1795682 2192398 1611643 1393335 1511479 1104351 1777458 1620185 1213318 1473518 1543398 2163801 1942230 1507835 CHEBI:16704 C9H12N2O6 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 Uridine (4TMS) Pyrimidine nucleosides 586.7 2434.9 3702 Arabidopsis thaliana 35030 1636 3079 6 814 64828 258 2677 52758 11770 865 22609 9997 13995 71264 6787 269 2478 12114 15948 34590 14865 23154 14099 7799 12043 418 393 10742 CHEBI:28790 C10H12N2O C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 Tryptamine, 5-hydroxy- (4TMS) Serotonins 590.42 2458.1 3702 Arabidopsis thaliana 14599 2069 3404 48 198 12530 1948 64 4694 352 161 328 24 734 3184 0 319 136 1468 4572 6039 8 56 98 17477 14735 44 588 157 CHEBI:28790 C10H12N2O C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 Tryptamine, 5-hydroxy- (4TMS) Serotonins 592.57 2472 3702 Arabidopsis thaliana 185 311 1125 10853 1593 541 53 1241 5011 4623 8729 5696 3173 22815 1958 489 375 1282 1321 3934 465 2811 737 1394 4181 1189 528 1979 80 CHEBI:28790 C10H12N2O C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 Tryptamine, 5-hydroxy- (3TMS) Serotonins 597.42 2502.2 3702 Arabidopsis thaliana 157472 163803 139387 745851 548824 424322 212133 84112 142495 428558 388459 285218 410105 4922678 133496 391995 443844 386241 184506 154467 274587 247900 338984 364471 245611 292090 304468 242658 414033 CHEBI:69081 C19H38O4 CCCCCCCCCCCCCCCC(=O)OCC(CO)O InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 Hexadecanoic acid, 2,3-bis[(trimethylsilyl)oxy]propyl ester 1-monoacylglycerols 607.61 2567.7 3702 Arabidopsis thaliana 242091 56697 50575 63319 116924 209546 155952 140215 190716 181704 48849 106870 32524 243772 221856 41166 95902 16896 8241 51397 55105 72775 51272 17662 29393 100926 50305 116120 33556 CHEBI:17992 C12H22O11 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 Sucrose, D- (8TMS) O-glycosyl compounds 614.29 2618.4 3702 Arabidopsis thaliana 1072460862 1057962779 1122441113 1049419060 1043486039 1012155143 1051418342 1004609055 1106240334 1128833958 1193037676 1153823151 1042437170 1157137010 1105102853 1075641169 1211144022 1085850867 1038587118 1042124753 1047492173 1197058936 1022086507 1006415015 1048857933 1049316848 1123453595 1103941285 1160035031 CHEBI:17562 C9H13N3O5 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 Cytidine (4TMS) Pyrimidine nucleosides 626.27 2684.7 3702 Arabidopsis thaliana 1317 3377 422 1611 1410 1343 2965 247 2162 601 14150 6323 1261 2154 3842 2469 1800 1407 2152 970 14304 2106 2417 1456 1087 4515 3674 693 1609 CHEBI:18411 C12H22O11 C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1 Laminaribiose, D- (1MEOX) (8TMS) O-glycosyl compounds 628.16 2696.5 3702 Arabidopsis thaliana 3746830 2422348 3194919 2253703 1833705 2685333 901239 1378723 1368384 1979702 3240524 4469956 1193252 2951711 2301380 2550943 3817355 2437520 1594012 1617297 1085358 4350721 1169286 935935 3559064 3367491 2226404 3163264 2817764 CHEBI:16551 C12H22O11 C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 Trehalose, alpha,alpha'-, D- (8TMS) O-glycosyl compounds 633.01 2724.8 3702 Arabidopsis thaliana 4506829 3733367 3786795 6884698 5839116 4035670 4017297 3973636 5275699 6895841 19502833 15966893 2794894 2577142 5600792 6549399 8503290 6586553 2326777 2734845 2317817 3225449 5533342 3704673 3107802 4230902 6343311 7029671 5564691 CHEBI:16750 C10H13N5O5 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 Guanosine (5TMS) Purine nucleosides 637.16 2749.3 3702 Arabidopsis thaliana 516460 431018 265925 763093 506020 358036 306821 264284 327827 1267096 3318591 2604028 709639 0 796062 1017255 1995235 1199277 212782 284194 111788 799555 973851 896776 691500 935038 923725 1128966 845738 CHEBI:28189 C12H22O11 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1 Isomaltose (1MEOX) (8TMS) O-glycosyl compounds 643.17 2784.4 3702 Arabidopsis thaliana 20576 8174 10241 43798 21984 15363 42552 11442 73056 52302 14090 10551 5349 3170 15890 15599 31559 40344 5214 25290 36685 13400 50070 30987 5203 24121 35794 7510 14434 C12H22O11 C1C(C(C(C(O1)(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1 Turanose, D- (1MEOX) (8TMS) O-glycosyl compounds 644.9 2794.4 3702 Arabidopsis thaliana 1854 896 1370 749 2595 3524 681 1645 656 4433 919 854 378 2806 52 1151 303 21 4275 511 564 2202 1157 2106 4553 2680 901 441 888 CHEBI:28053 C12H22O11 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 Melibiose_8TMS O-glycosyl compounds 648.15 2812.6 3702 Arabidopsis thaliana 216429 181470 87529 243034 174577 170447 112620 18047 195770 147107 99336 129950 102521 595109 147271 173164 213258 234815 108030 85446 36718 108659 139510 51889 125710 200849 65791 184607 229577 CHEBI:28866 C24H48O2 CCCCCCCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) Tetracosanoic acid, n- (1TMS) Very long-chain fatty acids 651.17 2828.8 3702 Arabidopsis thaliana 382980 288176 412091 392788 389564 384631 307051 401449 346421 310611 400060 401090 348074 641091 499874 390431 482712 407616 270562 309129 218967 408782 344782 282340 287341 380769 419006 418066 414318 CHEBI:28053 C12H22O11 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 Melibiose_8TMS O-glycosyl compounds 652.4 2835.2 3702 Arabidopsis thaliana 17569 37247 20505 10858 23346 21841 5448 35586 14145 53805 2311 24138 11366 26474 2606 24166 18384 16442 38546 9887 14322 18588 33432 34342 625 3910 11718 32667 25103 CHEBI:28053 C12H22O11 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 Melibiose_8TMS O-glycosyl compounds 654.52 2846.5 3702 Arabidopsis thaliana 85558 60038 76462 106079 106782 53865 52418 55533 89506 66449 50344 85450 25935 50161 55895 103846 153426 77402 57908 96739 53123 44851 52636 45176 113453 123630 192364 131886 153865 CHEBI:17505 C12H22O11 C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1 Galactinol (9TMS) O-glycosyl compounds 679.36 2972.4 3702 Arabidopsis thaliana 6775528 5170874 5475633 7271439 6507776 5404570 4980524 3624350 5062122 5225512 4945521 5605363 4218903 6382590 6151340 4750134 6229138 4088909 2902479 3608271 2304907 3449736 3066725 2620826 6873355 9145783 5379668 4686182 3853532 CHEBI:18145 C29H50O2 CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 Tocopherol, alpha- (1TMS) Tocopherols 722.82 3154 3702 Arabidopsis thaliana 819512 703704 651375 805739 785475 641707 452790 451345 589327 705951 892310 658913 378283 277562 970013 568335 993679 573460 502926 541866 302017 522384 582000 355345 518233 782639 545702 949334 957848 CHEBI:16113 C27H46O CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 Cholesterol (1TMS) Cholesterols and derivatives 731.98 3188.5 3702 Arabidopsis thaliana 65830460 59489703 67335378 72730883 63192091 47253047 61192144 54466336 67936620 60148615 67853363 66746846 50997376 57904065 63665743 55364259 69695319 60882250 58968530 65103198 49786278 64959458 57159709 40350630 50337080 62496754 68430741 62907843 64153857 CHEBI:28623 C28H48O CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 Campesterol (1TMS) Ergosterols and derivatives 766.01 3299.4 3702 Arabidopsis thaliana 1951043 1645594 1401569 2599586 2104603 1567551 1307430 1618504 1942663 1332888 1747074 1805349 853094 1484657 1698645 1706413 2281106 1135835 981501 1178056 646102 926239 1352533 1017284 1235604 1900555 1773640 2062047 1783988 CHEBI:28824 C29H48O CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 Stigmasterol (1TMS) Stigmastanes and derivatives 773.58 3320.6 3702 Arabidopsis thaliana 581238 472937 348036 619180 667188 531303 460338 510007 459543 411455 511975 536355 245790 308396 428782 423086 626822 215394 342372 484909 215022 456343 693250 329283 327356 612413 587493 566130 584964 CHEBI:16634 C18H32O16 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 Raffinose (11TMS) Oligosaccharides 788.82 3366.5 3702 Arabidopsis thaliana 377505 194099 370454 80239 55820 99941 114860 115013 131559 121986 137000 124728 40512 54057 60312 50383 110722 94001 218842 304280 135519 168475 277659 418206 57617 69223 395460 841889 1262339 CHEBI:27693 C29H50O CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 Sitosterol, beta- (1TMS) Stigmastanes and derivatives 795.43 3381.2 3702 Arabidopsis thaliana 5476045 5247046 5401752 7050406 6242860 4617941 3484074 4354174 4885738 3757491 6019419 5203366 2225390 6018447 5560997 4875721 6517626 3999567 3297632 3712485 1720760 3716414 4339804 3196739 3293806 4398034 6284073 5826382 5844882 Proline_13C5 RI:1292-1300 3702 Arabidopsis thaliana 42332184 34923001 39202099 33251763 46357687 30307744 16715470 37056731 43123938 17805652 33744363 43982233 20337809 26575712 44558940 31121909 44877154 36002018 29742467 37420795 20920780 37774501 29875383 22348389 27758049 28239649 32065421 40980330 34843378 Succinate_d4 RI:1299-1307 3702 Arabidopsis thaliana 3231026 3198099 4607573 5379770 4704493 3710319 5803259 5544253 5521014 3920586 4003954 2872211 4312437 4452511 5185795 4416736 5968496 5026624 4984586 3720090 4053601 3034886 3061038 2145874 2970151 3447747 4131389 4070897 3463009 Salicylate_d6 RI:1503-1512 3702 Arabidopsis thaliana 18363441 16631829 17158334 20101273 18867051 14005273 14929298 13824493 15318964 17538762 17407338 13485120 15431483 13753182 17534161 14344263 19674705 15466341 13987721 13730744 14572561 13269512 13030548 9803055 15142579 17645593 17616390 17355007 15791970 Pyroglutamate_13C5_15N RI:1515-1528 3702 Arabidopsis thaliana 13698318 13802075 14352127 13158313 12606091 10942126 13482969 11443851 12817550 13976669 14047126 14183843 13402676 13410715 11885242 11148831 12796161 14139839 13617108 14014536 14678840 15870161 13238091 11199964 12108724 14201115 13150206 11897037 12508809 Glutamate_13C5_15N RI:1601-1609 3702 Arabidopsis thaliana 4071946 3720958 4080244 4528979 4292681 2981974 3915277 3173552 4090107 4292131 4227577 3773916 3201962 3312491 3879103 3215976 4615747 4162652 3728842 3812792 3468820 4099715 3638085 2547081 3566485 4292629 4028107 4303228 4295500 Putrescine_d4 RI:1733-1741 3702 Arabidopsis thaliana 2654493 2898875 3283093 3286931 3097184 1900655 3096949 2466931 3169711 2182803 2188590 2275972 3254995 4710830 3017442 1977803 2511136 2894347 3377991 3560925 3790847 3019240 2399462 1634388 2956705 3062418 2203916 2417106 2419872 Tetradecanoate_13C3 RI:1839-1847 3702 Arabidopsis thaliana 3032715 2623363 3127033 3537355 2749954 1877934 2940062 2226338 3095824 3074907 3084186 2855190 2308354 2797614 2997509 2347822 3466574 3134004 2733353 2915690 2153840 3012123 2675672 1882482 2227978 3335496 3194503 3136372 3214445 Glucose_13C6_1 RI:1876-1884 3702 Arabidopsis thaliana 7407633 7382581 7633946 8185602 7529623 6592754 8030163 7039628 7831231 8197867 7948624 7559277 7485502 7455912 7432263 6460134 7645301 7599933 7232160 7517617 7047270 7683821 7461286 6434983 7163688 7121941 7371218 7274415 7312737 Hexadecanoate_13C4 RI:2036-2044 3702 Arabidopsis thaliana 2022427 1829726 2141389 2394528 1959217 1376536 2027451 1621556 2071574 2121500 2038249 1964730 1728453 2035865 1964682 1680429 2298269 2026950 1816106 1972766 1626522 2043506 1735528 1221751 1634574 2245875 2062087 1979158 2058686 Sucrose_13C12 RI:2607-2624 3702 Arabidopsis thaliana 913575 857951 827910 999595 996883 808712 920692 827544 938314 815789 844530 815786 837206 871184 872449 736183 823699 836803 942872 956258 888383 825431 927564 800128 892843 896961 911845 863125 827146 Cholesterol_d7 RI:3184-3196 3702 Arabidopsis thaliana 418432 374155 417110 451566 388651 281369 383879 340050 425288 356385 426543 403494 313526 377885 419129 322367 441855 379964 374783 405833 308356 396755 362915 240024 296176 381672 434543 382048 374418 Succinate_d4 RI:1299-1306 3702 Arabidopsis thaliana 8662888 8342924 9783126 10803602 9691782 7793858 10464586 9680776 10423248 8956950 9061077 7949215 8679964 9177504 10181364 8522915 11171989 10203113 9722129 8761929 8790217 8505849 7689560 5610934 7833588 8687171 9525409 9165498 8741169 Glutamate_13C5_15N RI:1601-1609 3702 Arabidopsis thaliana 4209634 3846302 4218042 4688473 4443038 3085139 4051160 3280348 4227875 4447922 4375762 3899898 3315181 3422043 4014104 3316440 4773195 4305541 3853085 3945143 3586830 4240141 3759570 2627156 3691723 4439975 4161635 4454083 4443451 Putrescine_d4 RI:1733-1742 3702 Arabidopsis thaliana 368880 396389 462368 466369 452430 245601 448949 353099 459934 255992 273007 277712 481020 436420 433221 231741 304689 403591 512696 542970 597046 377641 329876 222165 425724 422112 313948 309899 302254 Cholesterol_d7 RI:3184-3195 3702 Arabidopsis thaliana 141442 120487 133634 144832 123921 92467 123895 111641 140180 109220 143162 126450 97640 123675 138033 105605 140987 124540 122527 132381 101440 127526 117021 77448 96039 120295 143856 115904 122220 Glucose_13C6 RI:1897-1910 3702 Arabidopsis thaliana 2912832 2717056 2783771 2924352 2719706 2112483 2563827 1956361 2569657 2625542 2456832 2433764 2414441 2428924 2493051 2233321 2891559 2794247 2326979 2753921 2330974 2639491 2265070 1608193 2614834 2934002 2606408 2676863 2747937 CHEBI:26271 C5H9NO2 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) Proline Proline and derivatives RI:1292-1302 3702 Arabidopsis thaliana 2774420 2150645 2271396 17393183 23647466 12534572 1493804 2351716 2701974 3691467 5640640 5295877 8177675 10555569 21818869 32960037 51067769 32683303 1767170 2013221 1310243 6558587 7120967 5033254 9362371 11497972 45206271 58950887 45349432 CHEBI:15741 C4H6O4 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Succinate Dicarboxylic acids and derivatives RI:1302-1308 3702 Arabidopsis thaliana 235774 212125 354957 391320 289743 221897 441350 450894 421187 292118 274472 130649 227506 173237 320107 245589 395452 292990 355722 210349 233237 143934 148918 94190 123370 148655 222689 196511 137313 CHEBI:16010 C5H7NO3 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) Pyroglutamate Alpha amino acids and derivatives RI:1515-1529 3702 Arabidopsis thaliana 209160291 181900392 194849106 250876678 219248575 198002277 200178238 194827351 211595476 193594695 195352963 172182753 172666650 188934772 226397364 201917951 240665929 197252509 188746190 184514323 157936665 168451258 175048307 154167570 212859906 183068059 222997410 233236844 233282046 CHEBI:18237 C5H9NO4 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) Glutamate Glutamic acid and derivatives RI:1602-1610 3702 Arabidopsis thaliana 3399149 2773788 2807946 3339316 3216168 2162289 2594933 2282673 2956737 4597871 4214399 2912404 1392030 1784080 2418967 2521977 3923783 2728853 2472255 2392974 1806254 2944410 3214548 2143107 2185044 3154468 2861947 3564482 3295200 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 Glucose1 Hexoses RI:1873-1893 3702 Arabidopsis thaliana 24365426 22988174 20873547 20401741 19850691 18977845 18136704 15841401 18420908 17403672 17060978 18019993 18225859 19457332 18687480 20339991 23137208 22578685 19059244 21856097 19209584 19247698 17307407 15106314 21991430 25084174 20674873 21385890 21976120 CHEBI:17992 C12H22O11 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 Sucrose O-glycosyl compounds RI:2602-2689 3702 Arabidopsis thaliana 14044493 13930234 15604266 13267698 12348933 12536899 13517186 12164081 14104993 15259451 15332100 15523486 13159192 14422673 14358188 14026938 16267839 14568865 12206754 12796210 12855512 15410545 11918820 9807061 12573625 13813213 14285390 14572306 15124369 CHEBI:17148 C4H12N2 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 Putrescine Monoalkylamines RI:1737-1745 3702 Arabidopsis thaliana 37196 36415 38118 80532 69771 46362 33645 31217 35760 28871 27516 25459 57085 56739 87010 48887 64234 53457 35884 33750 31082 21089 21259 11329 58221 62008 59526 55711 52605 CHEBI:15756 C16H32O2 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Hexadecanoate Long-chain fatty acids RI:2035-2045 3702 Arabidopsis thaliana 344386 269051 318940 320732 349786 289960 294534 333676 313330 340246 300564 333732 268653 998461 459736 264885 379828 285597 283257 278264 221435 312777 260873 229313 280121 380076 297123 308859 302117 CHEBI:15903 C6H12O6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 Glucose Hexoses RI:1897-1911 3702 Arabidopsis thaliana 8602577 7759416 6606460 6414587 6175487 5196310 5117652 3818817 5239457 4958974 4676229 5080041 5164332 5489367 5239829 5898567 7659667 7251865 5461153 7132919 5462058 5614598 4606552 3349939 7138676 8781062 6358787 6606657 6975609 CHEBI:30769 C6H8O7 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) Citrate Tricarboxylic acids and derivatives RI:1794-1805 3702 Arabidopsis thaliana 1907294 1577085 1881649 956758 1004330 784413 1120995 984898 1354625 2896309 1970239 1712502 284234 421713 588175 366310 492967 422750 664368 898971 637545 1646331 917453 575239 689867 683452 465392 544481 454005 CHEBI:30887 C6H8O7 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) Isocitrate Tricarboxylic acids and derivatives RI:1793-1801 3702 Arabidopsis thaliana 44942 38108 45149 20803 22791 17377 29873 27790 36112 70607 50270 43147 9955 8801 12047 7077 8925 10993 17021 24005 14989 38965 24219 14398 15454 15482 10915 13383 7230 CHEBI:15946 C6H13O9P C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 Fructose-6-phosphate Hexose phosphates RI:2276-2288 3702 Arabidopsis thaliana 152135 123080 139674 238002 222543 172024 130825 125237 150428 156149 145071 106732 120511 144637 234359 161093 225358 157410 79473 86287 66225 80639 107621 73667 136321 197770 172890 199015 148731 CHEBI:29016 C6H14N4O2 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) Arginine L-alpha-amino acids RI:1807-1816 3702 Arabidopsis thaliana 344326 342942 421801 645175 596710 348179 596499 541021 597491 769553 786661 474465 469136 514796 645284 933834 1388911 973003 591999 393165 433657 341260 988263 634423 359053 512994 1509150 1799819 1462136 CHEBI:15940 C6H5NO2 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) Nicotinate Pyridinecarboxylic acids RI:1294-1301 3702 Arabidopsis thaliana 1139859 954201 1120700 1670423 1101227 1198294 1133084 885837 1062101 1339650 1146142 823772 883387 1010214 1170596 1010063 1188543 1072913 913262 823883 688937 954804 770716 577601 1136809 1367447 1089992 1036653 1358083 CHEBI:22660 C4H7NO4 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) Aspartate Aspartic acid and derivatives RI:1502-1513 3702 Arabidopsis thaliana 6736400 5255115 5413999 7058289 7060184 4470423 4768852 4172556 5262113 6702619 6044508 3846384 2635576 3568112 4427402 3534531 5370946 3686622 4618484 4489684 3436627 4831469 5098511 3491661 4018572 5317961 4228176 4957644 4747936 CHEBI:27570 C6H9N3O2 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) Histidine Histidine and derivatives RI:1908-1925 3702 Arabidopsis thaliana 1426586 1097273 1442008 2003115 1966083 953699 1251513 1656749 1746050 1823106 2365474 1756364 1020201 641559 2339831 2115579 3856425 2099146 1431846 1194747 886192 1315191 1886462 1106218 1204608 1894820 2926753 3415113 2764908 CHEBI:41005 C6H12O6 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 Fructose Monosaccharides RI:1846-1856 3702 Arabidopsis thaliana 57661703 54152951 50578970 46196708 45230636 38899314 44242319 37233539 44762421 39015339 38783648 41856817 41339282 44919933 39299408 42027296 50614431 51255335 47718982 54749440 47840357 46223670 42320350 35274694 50334878 57571717 51953090 50052749 50187193 CHEBI:17754 C3H8O3 C(C(CO)O)O InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Glycerol Sugar alcohols RI:1259-1266 3702 Arabidopsis thaliana 2678861 2343591 2544138 3066750 2941624 2489705 2442215 1965906 2513716 2539345 2326676 2088820 1868888 2627982 2457368 2229458 2652376 2089158 2073757 2111580 1766395 2254054 1931843 1449856 2481073 2875859 2468665 2389881 2594279