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 Miya_01_1 Miya_02_1 Miya_03_1 Miya_04_1 Miya_05_1 Miya_06_1 Miya_07_1 Miya_08_1 Miya_09_1 Miya_10_1 Miya_11_1 Miya_12_1 Miya_13_1 Miya_14_1 Miya_15_1 Miya_16_1 Miya_17_1 Miya_18_1 Miya_19_1 Miya_20_1 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 263.12 1045.7 4530 Oryza sativa 194.802165 166.002498 229.875883 139.754958 158.843536 203.773096 218.646257 147.232016 194.707729 217.607773 188.899081 191.018711 171.577279 249.3251 166.879317 123.522179 152.657678 144.188774 144.482261 177.692075 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 269.53 1063.8 4530 Oryza sativa 166.351266 121.644319 264.487539 66.779092 187.708335 131.643806 145.320467 132.703946 125.607727 178.995727 121.277536 64.496225 151.004731 200.719362 160.661783 132.548608 150.162831 153.014604 116.202038 123.535074 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 280.32 1095.9 4530 Oryza sativa 3377.064492 2718.357211 2556.189005 1247.197575 2550.311117 3618.713375 1592.676073 2194.762354 1535.811437 2399.598615 4152.028587 420.617408 1284.044487 1626.18991 1257.95144 788.075009 1951.121378 1824.963008 1278.206177 2416.092218 CHEBI:15429 H3NO NO InChI=1S/H3NO/c1-2/h2H,1H2 Hydroxylamine (3TMS) Homogeneous other non-metal compounds 285.43 1112.8 4530 Oryza sativa 216.260384 414.199616 472.910978 195.098864 401.585262 355.968295 316.793148 498.831278 370.485774 371.218459 461.809566 147.144062 437.378197 522.57943 360.802824 369.165896 459.249008 395.685213 393.004201 511.344569 CHEBI:15428 C2H5NO2 C(C(=O)O)N InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Glycine (2TMS) Alpha amino acids 287.29 1114 4530 Oryza sativa 185.575772 213.504759 958.854398 95.351045 188.89631 403.318531 187.843696 116.689407 181.785878 919.02033 242.084205 481.150128 246.80669 161.23567 178.929437 119.974217 206.591178 208.884789 200.272162 131.543893 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 289.82 1121 4530 Oryza sativa 328.350679 144.052648 75.367471 225.654602 75.694524 162.400407 247.178639 180.712231 179.145101 15.151211 147.927862 28.307987 84.60765 86.513498 532.711923 525.924238 167.195267 232.294441 250.763098 147.197311 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 294.26 1133.7 4530 Oryza sativa 188.425461 145.336963 174.864157 165.715848 234.238694 156.93282 181.471128 188.124574 156.730331 99.876626 173.583191 78.914516 150.862631 187.870872 215.856253 140.436485 167.081463 147.200467 145.761473 158.569223 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 320.23 1207.5 4530 Oryza sativa 463.535805 328.520371 645.885573 153.890299 244.948698 462.74712 355.738362 395.261372 195.295408 363.841984 320.031664 213.665186 389.095379 273.414383 386.817482 248.252088 334.548352 255.562023 293.91781 282.431325 CHEBI:16000 C2H7NO C(CO)N InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 Ethanolamine (3TMS) 1,2-aminoalcohols 326.14 1226.1 4530 Oryza sativa 126.43593 333.460659 211.839375 343.72074 401.428464 375.891012 164.317284 333.371378 354.88434 201.26726 360.419362 66.537277 440.572324 520.176008 266.42917 317.204935 368.125876 394.118486 559.096954 371.18033 CHEBI:16199 CH4N2O C(=O)(N)N InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) Urea (2TMS) Ureas 329.99 1238.4 4530 Oryza sativa 0.922648 12.453038 2.074993 12.322574 12.998736 14.348672 22.332753 10.158844 1.040016 5.189018 12.51861 4.008139 12.207723 15.957667 12.840396 8.624728 11.96279 9.75907 8.311147 13.56713 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 336.83 1261.1 4530 Oryza sativa 5624.133487 4667.018014 15078.52199 4547.746339 4343.108983 4472.358982 6395.744484 5147.48819 4032.479877 18471.16304 4917.324135 16244.92573 4291.285771 4545.398131 7016.959744 4042.277441 4381.102904 4063.345101 3977.933836 4437.164718 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 337.86 1263.3 4530 Oryza sativa 117.113989 90.206572 137.710715 41.221876 70.59548 127.117916 103.913259 113.032887 46.139315 80.897165 101.666922 25.226749 89.178265 62.75633 101.718878 58.70219 87.985735 65.858292 58.485925 83.39643 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 344.73 1284.7 4530 Oryza sativa 53.303532 34.813581 56.323842 16.291231 24.54777 51.091016 45.938628 49.936449 22.87829 21.134011 35.464509 8.869426 47.084148 30.302422 52.05496 25.35569 38.253124 34.800379 34.422576 32.657598 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) Nicotinic acid (1TMS) Pyridinecarboxylic acids 348.55 1297 4530 Oryza sativa 4.435046 3.761047 9.183034 2.285438 4.522783 3.316431 3.301586 3.869459 3.666168 6.284924 5.332817 1.664638 3.679305 5.21791 2.357381 3.169054 3.496792 3.897557 5.157189 5.668542 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 349.71 1300.5 4530 Oryza sativa 4171.718255 3440.859089 7147.162118 1569.991708 3292.507796 4353.172588 4011.001685 3643.396147 2697.808313 5423.294075 3363.11533 4596.345314 4310.017833 3864.378878 4610.05392 2713.562926 4116.229037 3205.031178 3434.976213 3122.79051 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 353.83 1314.8 4530 Oryza sativa 1906.821066 2113.022308 4903.851897 1391.389964 1204.932988 2290.977279 2194.903912 2830.771054 1807.384381 4977.989068 2843.003051 3691.00514 1916.935107 1994.679416 2936.44258 2024.590071 1812.489366 1558.508705 2771.995428 1619.174183 CHEBI:30838 C5H6O4 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) Itaconic acid (2TMS) Branched fatty acids 358.71 1331.8 4530 Oryza sativa 20.431288 14.076059 0.008834 16.528311 15.015152 16.187161 29.899941 19.402752 13.329052 18.569746 22.816964 37.59166 14.420477 22.422456 13.229854 11.564731 16.374676 11.806552 13.013051 16.440451 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 361 1339.8 4530 Oryza sativa 58.560283 34.034053 101.25692 39.356885 47.833806 33.316687 58.198854 43.297736 35.275734 97.337848 89.436222 79.868622 67.7602 71.662748 57.716354 29.5731 32.43569 33.959191 32.189472 43.473137 CHEBI:17822 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) Serine, DL- (3TMS) Serine and derivatives 362.79 1347.1 4530 Oryza sativa 3865.775874 4384.739977 12537.67893 1650.979291 3207.052847 3965.227203 4178.006782 4711.988446 3284.353246 7186.155507 3628.529391 3371.133195 4605.043332 4153.432687 5338.070851 3984.589108 4893.814941 3103.271419 4162.581712 4808.595199 CHEBI:71176 C4H6O4 C1C(C(C(=O)O1)O)O InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1 Threonic acid-1,4-lactone (2TMS) Gamma butyrolactones 369.79 1370.4 4530 Oryza sativa 579.917326 728.166516 1225.224448 425.358469 677.445112 712.146397 596.060772 838.591211 708.883165 1216.255475 794.309397 904.952282 631.747664 673.097938 459.423669 572.408463 579.157153 514.676683 504.486462 519.088579 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 370.39 1372.5 4530 Oryza sativa 1875.288278 1575.238465 4290.607287 772.426336 1423.960562 1642.987248 1626.652376 2122.58846 1599.052164 2847.418366 1954.395381 998.165215 1971.733856 2002.322754 2368.841804 1441.855046 1699.689882 1656.351858 1436.918516 1772.335716 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 376.1 1392.4 4530 Oryza sativa 0 0.822807 0.147074 0.059895 0.000699 0.000382 0.692372 0.332188 0.000856 0.894597 0.009652 0.614887 0 0.000399 0.028138 0.010178 0.166354 0.006372 0.000778 0.001142 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 384 1421.6 4530 Oryza sativa 41.874832 24.532676 39.29523 54.373411 24.772989 26.658685 55.490089 33.627254 22.247003 17.564817 32.005615 26.126869 17.100422 18.349241 76.377124 24.732924 20.8149 21.874513 23.254602 19.983814 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 387.72 1435.6 4530 Oryza sativa 11.016104 11.322157 1.633075 4.04014 18.357575 11.703696 3.551451 13.356767 4.917895 21.042712 18.813053 114.848127 7.452065 21.495573 2.103125 2.726382 7.513077 9.834716 4.932241 14.399399 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 391.71 1450.8 4530 Oryza sativa 140.661926 89.004278 16.041173 42.366 50.57894 136.12468 90.917355 104.608117 36.392136 0 79.727623 11.739609 123.039608 42.57418 104.818223 43.830417 94.302553 56.660215 78.106493 74.176133 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 397.15 1471.6 4530 Oryza sativa 1673.170239 1030.436696 1933.037848 939.271384 1879.326106 1081.884721 1235.812214 1539.041944 2021.717562 2009.552322 2243.748577 930.37117 1139.778571 2945.377981 1306.530568 1128.923285 966.789321 2135.065912 889.9575 1650.740014 CHEBI:48300 C4H10O4 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 Threitol, D- (4TMS) Sugar alcohols 398.71 1477.3 4530 Oryza sativa 2.49992 4.238431 14.203528 1.043138 5.364103 6.386518 1.99696 9.841671 1.034139 6.243307 1.768296 1.086521 4.194485 2.793375 0.594015 1.60556 4.714673 0.90261 2.142463 5.451054 CHEBI:17113 C4H10O4 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ Erythritol (4TMS) Sugar alcohols 400.94 1485.6 4530 Oryza sativa 192.570535 172.739294 602.977276 105.180515 188.252476 181.01412 182.901369 214.1081 193.3751 565.102793 210.750957 394.019968 167.550321 235.331373 176.857387 161.412211 161.359136 192.216744 166.051975 195.355994 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) Aspartic acid, DL- (3TMS) Aspartic acid and derivatives 405.48 1504.9 4530 Oryza sativa 654.072415 461.446182 1645.587301 570.373708 642.37306 360.414992 424.132763 544.910359 626.818709 886.795153 872.00971 154.004955 350.247583 712.189429 510.531276 461.586888 529.705819 661.023805 382.61484 702.340997 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 408.07 1513.8 4530 Oryza sativa 11.186495 2.393922 10.830754 0.920736 1.169609 2.987609 2.121729 5.292806 0.693954 3.429343 2.285032 0.002763 2.92408 1.885643 8.238278 0.555769 1.638363 2.289991 2.078588 2.816187 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 410.63 1524 4530 Oryza sativa 94.162547 92.766072 0.162416 14.457521 58.197482 72.958994 31.896382 29.221461 40.682169 0.171145 77.73672 0.165571 60.081858 46.027719 29.430373 18.921404 24.117657 39.279102 39.901311 71.997393 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 414.12 1538.2 4530 Oryza sativa 2881.706844 1894.366008 4594.337906 1408.690297 1681.783096 2003.613766 2705.332094 2336.292174 2474.396954 2619.454011 2263.607893 3572.175442 1565.887047 1504.444135 1730.113226 2060.998022 1370.501117 1567.833271 1496.239205 999.941957 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 430.32 1604.2 4530 Oryza sativa 4049.791119 3378.91736 7781.786409 2096.840966 4066.911446 3272.476727 3890.843776 4164.473501 4268.932091 2651.942437 4793.448032 1848.670739 3778.388047 4755.518282 4539.996 3384.413285 3501.091275 4143.471594 3632.778931 4585.926825 CHEBI:28621 C6H15NO3 C(CO)N(CCO)CCO InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 Triethanolamine (3TMS) 1,2-aminoalcohols 430.88 1606.8 4530 Oryza sativa 39.02467 49.659508 475.944042 264.606725 30.897872 41.514142 144.352838 41.23847 34.56744 182.951569 30.796006 0.0017 34.44877 33.874187 62.828665 31.328234 38.171172 24.646452 34.216699 24.724541 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 441.91 1654.3 4530 Oryza sativa 122.39443 132.935888 206.291802 67.93348 168.530126 126.79411 183.411921 131.773817 162.874026 205.839287 158.847302 193.231073 138.575876 239.325382 106.776355 121.51749 139.692202 171.839601 148.369609 154.835246 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 442.4 1656.4 4530 Oryza sativa 785.451431 485.060049 1451.015513 227.257544 391.868766 601.388847 315.448579 1206.129697 257.362574 562.959373 413.034783 248.529917 566.0968 382.337835 717.279808 327.662853 546.511865 243.316006 327.280045 541.895856 CHEBI:30997 C6H10O5 C1C2C(C(C(C(O1)O2)O)O)O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 Glucose, 1,6-anhydro, beta-D- (3TMS) Oxepanes 450.94 1693.1 4530 Oryza sativa 1.142285 2.228115 10.122895 3.142815 1.780386 2.189096 2.143123 1.299167 1.43867 21.278701 2.715137 30.942885 2.121351 1.737039 2.662351 0.77387 1.279737 1.570249 0.977769 1.641368 CHEBI:15963 C5H12O5 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? Ribitol, D- (5TMS) Sugar alcohols 453.36 1704.1 4530 Oryza sativa 1491.516918 1419.866516 2148.733682 577.781067 1855.006158 1560.3934 1622.704262 1456.860046 1605.587058 1077.491295 1419.396393 1612.370768 1636.869566 2477.74232 1058.921849 1153.421325 1658.221622 1739.431829 1424.139245 1442.473363 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 458.87 1729.2 4530 Oryza sativa 1.810018 1.681515 3.712097 3.174023 0.977567 0.677494 3.134664 5.668883 3.979687 3.717272 2.827569 9.75892 0.553677 11.308581 4.697783 0.546132 2.090571 4.647708 0.250007 4.108712 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- (3TMS) Alpha amino acids 465.88 1761.1 4530 Oryza sativa 1468.974408 1960.464836 2399.649613 693.01239 1432.256874 2402.363736 1499.784056 2143.935594 739.676902 706.301226 1234.603755 430.036046 1540.871018 778.035162 1150.251196 1093.469542 1777.157645 789.440471 1162.530784 1018.578767 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 470.69 1782.9 4530 Oryza sativa 868.481857 822.066741 2280.342005 348.939132 563.502385 784.999846 984.904667 1195.743063 728.242383 1270.035507 629.257583 824.695981 1097.957494 717.918277 1121.560589 1558.123322 1041.951318 663.091365 711.530912 575.744657 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 473.54 1795.7 4530 Oryza sativa 142.181559 363.466185 237.454048 227.382738 398.605853 369.895864 312.348342 422.814689 453.776534 160.305325 369.685638 157.909161 363.396857 523.397096 293.49745 290.615434 304.016923 301.483226 294.273054 399.856017 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) Citric acid (4TMS) Tricarboxylic acids and derivatives 474.04 1798 4530 Oryza sativa 378.440077 523.763608 422.379341 224.019382 670.000291 499.709851 459.830807 753.438943 643.154583 241.028442 677.70783 196.444725 467.618344 799.144498 421.792338 509.845399 484.883638 558.308827 401.894941 578.856218 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 475.64 1805.6 4530 Oryza sativa 144.498199 132.661087 45.03482 27.136076 121.004103 218.668224 69.634558 130.78851 34.20912 32.653764 118.849547 16.805788 139.970365 71.562047 63.542565 44.85525 185.164937 75.164165 72.352197 190.079487 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, DL-, -NH3 (3TMS) L-alpha-amino acids 476.57 1810.4 4530 Oryza sativa 110.287474 90.625691 85.218536 47.357685 69.738129 120.040788 86.530483 93.771901 55.239994 44.587587 83.906174 28.708844 108.804103 60.401656 89.237215 57.142188 83.660155 63.88218 81.617417 69.252148 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 482.67 1839.7 4530 Oryza sativa 974.14904 719.906865 1659.627637 205.26999 200.988027 520.122585 688.961555 992.761691 515.897702 199.550653 345.843094 142.843038 813.880416 283.260298 1021.490955 1545.250501 724.793832 434.769894 381.501327 91.630504 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 484.8 1849.8 4530 Oryza sativa 5592.61582 6657.845441 10824.23414 3294.057063 6544.86994 5976.865902 8440.249244 5820.304377 7353.119992 13155.52517 5256.875574 13179.84492 5260.416498 7558.905446 4491.251001 5920.826293 5402.65965 4969.044364 5849.503364 5074.443312 CHEBI:18019 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)/t5-/m0/s1 Lysine, L- (4TMS) D-alpha-amino acids 497.18 1909.9 4530 Oryza sativa 192.140233 152.240915 122.453728 53.54775 129.784686 239.015848 119.86664 189.555422 84.807965 72.776107 165.263668 53.4799 199.71811 115.693789 121.914291 88.168933 179.540978 132.175001 128.839891 188.104624 CHEBI:15971 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)/t5-/m0/s1 Histidine, L- (3TMS) Histidine and derivatives 497.35 1910.9 4530 Oryza sativa 15.377607 13.597254 14.126427 5.757958 12.202787 20.210383 13.376766 17.54016 9.707735 5.634543 14.307178 6.842615 16.575693 13.023311 12.241283 11.470623 16.060916 11.09702 12.768283 18.986106 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 499.87 1923.6 4530 Oryza sativa 0.137833 3.021582 0.006974 0.379247 6.866463 2.886467 0.102972 3.138707 0.897185 0 6.507413 1.190879 12.877161 19.26662 0.011085 4.390887 16.937301 8.293616 9.848869 29.101315 CHEBI:18186 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) Tyrosine, DL- (3TMS) Tyrosine and derivatives 501.33 1930.6 4530 Oryza sativa 69.633701 52.025482 93.495571 24.859814 47.519302 67.392296 67.385676 58.680085 40.88048 35.890186 53.688585 28.748377 69.125043 56.639937 67.709555 57.64111 65.392302 54.346557 56.13745 65.969929 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 509.37 1971.5 4530 Oryza sativa 0.121235 0.198119 1.741172 0.546838 0 0.105 0.16848 0.058741 0.074875 1.357865 0.060844 0.82233 0.000271 0.042545 0.630429 0.016418 0.043621 0.189624 0.01714 0.044666 CHEBI:33198 C6H12O7 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 Gluconic acid (6TMS) Medium-chain hydroxy acids and derivatives 514.38 1996.7 4530 Oryza sativa 54.437895 69.774783 98.15768 27.197985 75.608645 55.29171 68.304462 86.534563 87.509646 101.176583 78.244743 26.450147 70.115353 109.349093 48.8676 63.906995 66.723763 76.668881 54.023879 68.649901 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 524.47 2050.1 4530 Oryza sativa 34.869665 25.061477 26.739809 30.238653 26.493505 25.618777 32.346827 20.831669 24.955988 27.310377 27.676771 30.204297 28.213192 25.992053 47.183252 30.441213 24.127159 18.030361 25.203149 27.589723 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 529.79 2080.3 4530 Oryza sativa 5373.730215 5142.492598 13023.7289 4021.65688 5003.355721 5367.47838 6048.351412 5246.434567 5733.726827 14262.43413 5024.764585 8096.227809 5647.028279 5767.822995 6011.755237 5067.113044 5037.694022 5170.921069 5972.414039 5153.966031 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 539.08 2128.7 4530 Oryza sativa 1.265693 1.029352 3.464598 1.332442 0.741387 0.927888 2.182758 1.98998 0.983193 6.268955 1.288759 5.916352 1.140676 1.272425 1.996412 0.699468 1.690101 0.549742 0.449731 1.097915 CHEBI:14336 C3H9O6P C(C(COP(=O)(O)O)O)O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) Glycerol-3-phosphate, DL- (4TMS) Glycerophosphates 544.49 2158.6 4530 Oryza sativa 23.899998 22.67687 56.839685 12.232269 21.276237 23.408496 25.377305 26.22902 21.337123 20.489275 22.262912 17.372641 24.526704 18.879554 29.236198 28.147338 25.046969 23.011519 21.737044 24.080483 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 545.59 2164.7 4530 Oryza sativa 71.591409 82.683328 139.931232 31.781917 82.480417 72.4029 62.028369 70.176206 67.850795 205.041473 75.627517 183.256209 83.858611 76.539756 71.629846 61.602969 74.880649 79.997003 72.33621 80.769224 CHEBI:17351 C18H32O2 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- Octadecadienoic acid, 9,12-(Z,Z)-, n- (1TMS) Lineolic acids and derivatives 553.42 2208.3 4530 Oryza sativa 389.978337 367.484291 1472.457031 346.816008 387.238169 303.608995 469.611623 296.579708 259.532862 3039.560445 413.685045 3375.015509 367.450468 332.316633 413.040929 141.761724 422.961301 240.828798 201.652329 352.379607 CHEBI:27432 C18H30O2 CCC=CCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n- (1TMS) Lineolic acids and derivatives 554.79 2216.4 4530 Oryza sativa 938.887944 881.796748 3419.345524 1021.796011 845.391973 629.128379 1405.177814 770.479722 477.354336 7961.190215 802.480623 11472.34068 671.815068 797.277687 984.085982 235.801108 881.800448 345.583531 182.572102 770.854324 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 565.81 2280.1 4530 Oryza sativa 22.288704 19.407848 48.490662 13.255895 25.280175 21.359558 23.829368 20.730791 18.35376 33.155745 38.714599 33.714235 22.701454 25.16485 25.478619 19.654683 23.418934 21.310149 21.774034 27.988065 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 568.16 2294 4530 Oryza sativa 347.071459 263.751591 581.237737 137.43474 214.557136 278.044898 343.171547 266.741487 247.753037 257.3425 220.658165 339.155987 254.724393 205.025586 281.190784 200.443774 258.645299 325.255463 299.706521 224.863671 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 585.86 2400.4 4530 Oryza sativa 54.127661 36.60584 54.102163 30.012381 33.248615 35.347656 63.259587 54.310785 25.226941 46.654548 45.752521 90.874108 31.433701 32.295193 74.600733 29.779277 39.45529 31.864566 19.460723 44.30838 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 637.62 2721.3 4530 Oryza sativa 42.187727 8.770394 68.70902 13.662034 6.829583 10.229079 30.364283 6.208989 5.038326 17.4911 11.164797 15.381962 9.357444 7.666205 31.369937 26.871812 9.771066 7.980956 13.007557 8.379969 CHEBI:17306 C12H22O11 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 Maltose, D- (1MEOX) (8TMS) O-glycosyl compounds 641.84 2745.5 4530 Oryza sativa 0.15477 3.218725 2.240122 0.723804 0.512599 0.763449 0.449657 1.798117 0.497339 0.269863 0.124021 0.414672 0.2779 1.06871 1.791079 0.154365 1.734492 0.027518 0.074788 0.641177 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 728.65 3157.1 4530 Oryza sativa 29.50334 40.568882 69.632221 13.569625 55.089499 40.750134 36.930493 50.860787 52.752224 53.175945 51.272198 4.10931 49.918022 69.812426 31.390924 43.012762 50.338214 55.999908 45.224618 62.08954 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 771.91 3298 4530 Oryza sativa 48.251048 59.263504 106.425263 33.654397 56.590684 58.079448 64.063119 67.699559 60.320333 73.57247 63.377836 23.358707 65.544139 73.382724 57.203464 50.902412 58.181564 50.531677 62.620556 60.019131 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 778.92 3319.8 4530 Oryza sativa 45.117683 44.836166 121.613673 31.744997 59.407868 49.469315 38.974815 48.233996 42.892203 24.777566 38.404482 78.737255 57.188892 40.415232 52.389436 40.230048 72.238046 42.816294 72.58996 35.839146 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 791.63 3359.9 4530 Oryza sativa 17.047072 26.298437 26.844342 10.406646 14.053423 18.816404 22.247177 14.303456 36.338855 32.635537 11.393593 65.584234 21.288622 21.629586 16.789693 49.397592 16.837645 11.510571 10.60883 21.070694 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 800.23 3379.7 4530 Oryza sativa 81.450744 93.618248 123.742753 53.016961 74.75342 97.597834 23.157794 124.81612 58.699992 83.976476 113.783121 45.663838 55.974158 99.212634 87.410664 61.495678 64.103216 60.260666 67.914117 82.834972 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:1291-1300 4530 Oryza sativa 79.225485 63.563185 127.56163 24.732389 60.207236 66.610497 60.263225 59.958547 55.136607 61.560737 63.902082 37.147445 74.228526 68.058101 63.946655 56.635794 64.262265 58.77674 59.331302 63.602951 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:1303-1307 4530 Oryza sativa 4.878191 5.224864 8.585363 2.452557 5.354036 5.743992 5.227502 7.533271 5.721147 6.557691 6.221688 4.194114 7.587081 8.132349 5.154102 5.392412 5.89001 5.830994 5.591606 6.186184 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:1515-1527 4530 Oryza sativa 1332.216548 1166.0132 1778.300535 675.363982 1127.197451 1212.089314 1241.049596 1350.584023 1058.679996 1085.428143 1312.835663 813.670942 1135.058602 1211.37294 1396.616459 1021.37375 1157.435122 1071.169997 1027.993481 1226.276737 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) 2-Oxo-glutarate Gamma-keto acids and derivatives RI:1556-1564 4530 Oryza sativa 1.392677 0.581984 1.739079 0.621585 0.53666 0.678517 1.340668 0.831569 0.643965 0.794265 0.71558 0.855699 0.724097 1.005563 3.833235 1.01502 0.669208 1.80666 1.101463 0.743322 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:1599-1611 4530 Oryza sativa 322.850941 255.098644 553.659654 129.055037 331.519632 249.144522 275.080179 329.789358 339.77032 190.059471 398.905004 127.697637 300.476464 387.4929 347.800954 263.218808 274.670459 342.887116 273.593566 389.538031 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 Phenylalanine and derivatives RI:1622-1632 4530 Oryza sativa 11.707543 11.060477 26.712456 3.833145 9.987295 11.054244 12.43478 16.729963 9.798495 8.896128 10.16892 5.451945 15.126231 14.000792 15.190036 12.495524 12.104024 10.675315 9.571991 12.413662 CHEBI:14336 C3H9O6P C(C(COP(=O)(O)O)O)O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) Glycerol-3-phosphate Glycerophosphates RI:1734-1743 4530 Oryza sativa 12.675327 9.755076 9.698721 6.134957 9.598778 9.289604 11.982047 12.390219 8.813119 10.281576 10.090987 15.775379 8.137993 8.483106 15.129363 9.74888 10.120554 10.52716 7.449333 11.610723 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:1872-1883 4530 Oryza sativa 247.129222 293.934895 390.864521 185.453124 292.201306 272.033295 389.814753 263.596765 330.145385 476.061503 274.528666 404.78783 246.163521 339.276302 167.704863 264.237063 241.795282 237.379079 265.006544 225.845725 CHEBI:29073 C6H8O6 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 Ascorbate Butenolides RI:1930-1938 4530 Oryza sativa 0.410217 0.727609 2.967276 0.200377 0.974265 0.950082 0.623154 1.365557 0.844711 4.343781 0.782423 1.17005 1.873396 2.132796 0.665902 3.011846 1.31832 3.342402 1.874253 2.310428 CHEBI:36021 C18H34O2 CCCCCCCCC=CCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20) Oleate Long-chain fatty acids RI:2204-2225 4530 Oryza sativa 0.768499 0.782213 2.55953 0.652684 0.681502 0.64468 0.923764 0.574698 0.512536 5.407425 0.672528 6.658978 0.68208 0.814605 0.727184 0.407359 0.775791 0.483976 0.614172 0.660576 CHEBI:27897 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) Tryptophan Indolyl carboxylic acids and derivatives RI:2213-2225 4530 Oryza sativa 1.663465 1.397887 3.624613 0.895276 1.177208 1.38982 1.927934 2.01814 1.161689 3.221098 1.201732 3.71908 1.71167 1.134696 1.574143 1.177533 1.158194 1.124823 0.954566 1.310383 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+ trans-Sinapate Hydroxycinnamic acids RI:2233-2245 4530 Oryza sativa 6.894514 4.508824 12.402845 2.866295 4.74085 4.079021 5.94763 3.922318 4.034059 8.742243 6.079112 9.685805 5.609341 4.673038 6.905422 6.171967 4.033345 4.230979 5.618103 3.998162 CHEBI:16610 C7H19N3 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 Spermidine Dialkylamines RI:2248-2256 4530 Oryza sativa 3.0198 3.978976 6.23885 2.184524 3.79127 3.047157 4.321998 4.120478 2.672262 2.231009 3.751718 1.570269 3.686132 4.435915 3.926905 2.539655 3.434894 3.484089 3.767487 5.114041 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:2599-2763 4530 Oryza sativa 415.105512 401.802344 1515.308373 328.418699 434.167275 401.005922 475.308408 429.477478 490.974575 1758.568946 413.092958 1485.68845 453.795599 474.127957 484.669149 433.473171 422.363521 422.085125 452.193068 394.129611 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 O-glycosyl compounds RI:2961-2977 4530 Oryza sativa 0.984249 1.505458 4.298145 1.371194 1.050717 1.274623 2.054375 0.976707 1.993739 7.086932 1.029262 13.018057 1.664721 2.184112 2.191898 1.508041 1.284621 0.844258 1.323312 1.742677 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:1257-1266 4530 Oryza sativa 22.266047 20.489364 49.797122 16.20292 18.394246 19.414515 27.102967 24.080773 17.566477 46.044331 21.019375 39.683298 19.790771 21.860825 27.241818 15.778405 19.490184 18.986665 17.429889 19.058588 CHEBI:17568 C4H4N2O2 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) Uracil Pyrimidones RI:1328-1335 4530 Oryza sativa 0.507362 0.334816 0.507241 0.851574 0.219643 0.351916 0.838035 0.781383 0.154048 1.256565 0.594771 2.650626 0.212295 0.559606 0.902809 0.182301 0.299191 0.157132 0.161237 0.397665 CHEBI:16914 C7H6O3 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) Salicylate Salicylic acids RI:1503-1513 4530 Oryza sativa 22.667721 8.892579 33.822124 7.720599 12.177076 12.330612 21.940012 13.081657 8.687248 16.355191 12.220256 15.743923 7.55782 12.994065 12.348051 7.77754 7.515708 11.471307 15.344625 8.804641 CHEBI:15356 C3H7NO2S C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) Cysteine Cysteine and derivatives RI:1544-1551 4530 Oryza sativa 1.448869 1.675916 2.630432 0.892901 1.324846 1.903871 1.610177 2.065118 1.280508 1.546753 1.576244 1.306928 1.642059 1.798751 1.717843 1.326904 1.719448 1.446405 1.424806 1.625847 CHEBI:17535 C5H10O5 C1C(C(C(C(O1)O)O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 Arabinose Pentoses RI:1635-1648 4530 Oryza sativa 3.470734 2.974054 4.681714 1.447409 2.708953 2.604773 3.834032 3.575307 2.709959 5.345968 3.093873 3.588791 2.525046 3.953649 2.607794 2.210284 2.781611 3.182968 3.043887 2.796045 CHEBI:17148 C4H12N2 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 Putrescine Monoalkylamines RI:1733-1743 4530 Oryza sativa 11.964468 15.450993 17.161273 6.81243 16.064843 14.052404 13.288057 16.259515 14.448527 18.740407 16.952625 9.788463 13.095741 22.17929 10.183884 9.1861 15.324912 14.60975 11.341082 12.994917 CHEBI:28875 C14H28O2 CCCCCCCCCCCCCC(=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) Tetradecanoate Long-chain fatty acids RI:1836-1846 4530 Oryza sativa 1.473328 1.525296 2.681187 0.746326 1.229554 1.313027 1.475163 1.809806 1.266134 2.955913 1.287556 2.409602 1.614181 1.673429 1.657411 1.785506 1.550071 1.194235 1.040327 1.38738 CHEBI:16534 C6H12O7 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 Galactonate Medium-chain hydroxy acids and derivatives RI:1976-1981 4530 Oryza sativa 0.26968 0.294494 0.443236 0.162677 0.491334 0.264803 0.318699 0.349862 0.357749 0.451331 0.294129 0.276306 0.210342 0.466384 0.252833 0.216937 0.227245 0.286156 0.172435 0.323058 CHEBI:33198 C6H12O7 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 Gluconate Medium-chain hydroxy acids and derivatives RI:1993-2002 4530 Oryza sativa 0.692814 1.021917 1.883983 0.410745 1.190815 0.877637 0.935701 1.355175 1.27987 2.702503 1.122582 0.956444 1.034835 1.577543 0.832197 0.887346 1.075724 1.080353 0.792894 1.102867 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:2030-2051 4530 Oryza sativa 13.252064 12.43844 38.019301 11.515881 13.046516 10.48787 16.247187 11.814126 9.802894 82.295034 12.134637 98.526087 12.27092 12.439578 13.916836 7.501997 12.653214 8.7343 9.427025 11.891466 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 Tryptamine2 Tryptamines and derivatives RI:2228-2245 4530 Oryza sativa 0.384634 0.400645 0.855476 0.181826 0.324482 0.415063 0.348762 0.390112 0.276191 2.031474 0.380878 2.11608 0.40837 0.363354 0.4694 0.397208 0.365091 0.367025 0.325693 0.27802 CHEBI:16335 C10H13N5O4 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 Adenosine Purine nucleosides RI:2599-2704 4530 Oryza sativa 328.804968 318.436595 1153.593948 249.607008 345.409699 320.495816 373.583347 344.929835 392.87089 1288.083271 329.83615 1052.946729 368.392119 382.11382 382.83129 356.872122 337.628454 340.082999 374.669386 315.229852 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 Cholesterols and derivatives RI:3177-3188 4530 Oryza sativa 0.096362 0.106538 0.526458 0.111395 0.086608 0.074503 0.106797 0.113249 0.100482 0.957506 0.114354 1.309904 0.087512 0.076909 0.137788 0.087354 0.069791 0.081718 0.098156 0.083317 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:2273-2285 4530 Oryza sativa 6.22919 6.103222 12.936898 2.912463 8.520937 7.42479 6.052697 6.1973 5.955308 6.350575 7.984953 5.035148 7.468384 7.107476 7.074304 6.698013 7.607807 8.163769 7.651782 9.994928 CHEBI:27956 C6H6O6 C(C(C1C(=O)C(=O)C(=O)O1)O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 Dehydroascorbate Gamma butyrolactones RI:1836-1845 4530 Oryza sativa 14.052604 35.085812 44.811497 11.72634 40.833787 37.096428 23.416655 44.009328 30.235427 68.171981 36.033434 17.459784 45.555526 68.574971 21.893025 38.607326 51.135683 34.0088 33.135296 69.325547 CHEBI:16899 C6H14O6 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 Mannitol Sugar alcohols RI:1907-1916 4530 Oryza sativa 1.139358 1.288592 1.699328 0.542269 1.079596 1.403917 1.2791 1.444081 1.113094 1.398675 1.214053 1.128604 1.219522 1.214779 0.869665 0.92347 1.25228 0.998526 1.100894 1.23879 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 5-Hydroxy-Tryptamine Serotonins RI:2454-2463 4530 Oryza sativa 0.475734 0.853411 1.265546 0.373227 0.672625 0.911651 0.987658 0.947566 0.696691 1.166719 0.558262 1.01957 1.009864 0.782808 0.794508 0.910531 0.911441 0.739531 0.677554 0.675712 CHEBI:15676 C4H6N4O3 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) Allantoin Imidazoles RI:1872-1884 4530 Oryza sativa 1.142536 1.471568 1.857405 0.833858 1.396792 1.294064 1.817639 1.286735 1.59396 2.228428 1.302503 2.349452 1.154031 1.700554 0.810378 1.296437 1.115678 1.099224 1.187912 1.053554 CHEBI:30839 C5H3N2O4- C1=C(NC(=O)NC1=O)C(=O)[O-] InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 Orotate Pyrimidinecarboxylic acids RI:1734-1744 4530 Oryza sativa 11.438454 8.834645 8.800937 5.584728 8.717515 8.43701 10.825736 11.179885 8.046658 9.362945 9.133586 14.039539 7.423203 7.705736 13.732952 8.859883 9.129413 9.553658 6.803365 10.454905 CHEBI:18185 C28H48O2 CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 gamma-Tocopherol Tocopherols RI:2998-3017 4530 Oryza sativa 0.281887 0.267322 0.846409 0.209027 0.372411 0.31853 0.337075 0.364433 0.339379 0.97783 0.274063 1.342423 0.273254 0.40743 0.284962 0.284516 0.362698 0.3097 0.291248 0.385981 C5H9NO4 CC(=O)OCC(C(=O)O)N InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) OAS L-alpha-amino acids RI:1381-1386 4530 Oryza sativa 1.126101 1.407159 1.982704 0.415786 1.231204 1.186256 0.933568 1.63535 0.834804 1.284632 1.284065 1.297151 0.669238 0.819739 0.885757 0.578318 1.061043 0.864417 1.172314 1.689526