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 haustorium_02_Po haustorium_04_Po haustorium_05_Po haustorium_06_Po root_02_Polar_1 root_04_Polar_1 root_05_Polar_1 root_06_Polar_1 Tris(trimethylsilyl)borate 367.81 983.9 210367 Thesium chinense 4114387 2062150 1457614 1385890 1646341 2847594 1633712 1362604 Silane, trimethyl[(1-methylhexyl)oxy]- 391.78 1019.6 210367 Thesium chinense 1172755 1225781 1225465 1280664 1129515 1147879 932423 1080370 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 417.14 1057.2 210367 Thesium chinense 3175402 481856 348773 2143591 110805 229294 1565215 51154 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 417.27 1057.5 210367 Thesium chinense 0 3007393 1815470 924380 1427177 2312466 1100935 3968437 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 427.5 1072.6 210367 Thesium chinense 539295 15020 288316 7067 2090 78134 8934 368685 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 444.9 1098.5 210367 Thesium chinense 1459445 616975 1011703 622902 1891526 274540 2741514 925753 CHEBI:15429 H3NO NO InChI=1S/H3NO/c1-2/h2H,1H2 Hydroxylamine (3TMS) Homogeneous other non-metal compounds 453.6 1112.3 210367 Thesium chinense 8004891 7152814 6637483 8743154 11639379 7500286 6562169 9529255 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 461.6 1125.1 210367 Thesium chinense 29159 45709 101 250532 2344740 196060 29855 103687 Disiloxane, 1,3-bis(1,1-dimethylethyl)-1,1,3,3-tetramethyl- 463.99 1128.9 210367 Thesium chinense 2071942 2074910 1962904 2430185 2642100 2371751 1991103 2138475 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 468.17 1135.6 210367 Thesium chinense 6413383 6637059 12622567 14255553 4490589 15379943 9946858 9138671 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 513.62 1208.9 210367 Thesium chinense 13276769 17409848 1400936 1714568 22367790 11161878 2046768 2690370 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 525.17 1228.8 210367 Thesium chinense 8285 150229 315243 181786 34509 12292 2952547 345747 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- (2TMS) Serine and derivatives 537.82 1250.4 210367 Thesium chinense 3714181 2480646 1095698 545624 5556302 1612881 2927589 1038414 CHEBI:16000 C2H7NO C(CO)N InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 Ethanolamine (3TMS) 1,2-aminoalcohols 543.3 1259.9 210367 Thesium chinense 716778 883169 2680043 634033 742654 164060 8154858 912122 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 544.56 1262.1 210367 Thesium chinense 159567710 83437468 60888234 18697847 151644510 162975976 107519643 16547884 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 544.7 1262.3 210367 Thesium chinense 1540916 0 0 0 0 0 0 23600 CHEBI:17754 C3H8O3 C(C(CO)O)O InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Glycerol (3TMS) Sugar alcohols 545.83 1264.2 210367 Thesium chinense 2357890 2875164 7188388 2523401 5480892 7907709 23334004 3212272 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 546.02 1264.5 210367 Thesium chinense 10931726 12707663 1202956 701454 18391654 8838490 2428404 709132 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 557.98 1285.1 210367 Thesium chinense 2895987 3471249 230910 183213 4637952 1848882 378530 245782 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 558.57 1287.9 210367 Thesium chinense 9760201 10029269 365764 458730 10393287 4756527 391926 173374 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 561.56 1292.5 210367 Thesium chinense 122878229 128037931 164375354 99443148 126111774 112361601 279433704 93497095 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 566.71 1300.1 210367 Thesium chinense 1602396 1403782 386799 601437 2084463 1069576 832742 460529 Succinic acid, 2,2,3,3-D4- (2TMS) 568.27 1303 210367 Thesium chinense 115009104 118992162 114387988 109068962 123657379 119345154 123884329 103708281 Succinic acid, 2,2,3,3-D4- (2TMS) 568.3 1303.6 210367 Thesium chinense 42767214 44071137 40560272 41960210 44649440 43533070 36915753 39572546 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 577.3 1320.6 210367 Thesium chinense 664137 517135 422005 47428 389712 260755 841554 157323 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 589.78 1342.4 210367 Thesium chinense 2124953 1605873 2851336 793554 3865042 3268471 6163739 1141037 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 594.4 1351.4 210367 Thesium chinense 10655661 6454807 2798387 1624320 16845447 4430581 7363750 2590292 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 601.4 1363.7 210367 Thesium chinense 2782005 2487299 298465 231680 1909290 662241 524689 179705 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 608.31 1376.3 210367 Thesium chinense 10343845 7319119 1363408 799773 10611849 3639927 2651850 769094 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- (2TMS) Aspartic acid and derivatives 628.63 1414.4 210367 Thesium chinense 980083 757675 730948 997133 374761 700938 326407 973915 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- (2TMS) Aspartic acid and derivatives 629.42 1415.9 210367 Thesium chinense 11000636 5201871 2502765 2578045 16842869 7398770 4873281 6864515 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 632.18 1421.4 210367 Thesium chinense 458895 364047 502861 313209 491436 106727 238559 449304 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 660.1 1478.6 210367 Thesium chinense 524395995 394576502 540762943 209860146 857289213 581095362 1196661647 293958638 Salicylic acid, 3,4,5,6-D4- (2TMS) 674.21 1503.7 210367 Thesium chinense 146694836 144322021 139100379 121712649 160715774 142446813 153607446 122399178 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 677.43 1509.9 210367 Thesium chinense 36623688 19185541 8552509 7225280 64031799 21449909 15166765 16790671 Pyroglutamic acid, DL-, 13C5,15N- (2TMS 680.19 1516.1 210367 Thesium chinense 80075756 55586959 47971313 41780820 93757043 54692182 54572543 45956520 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 684.27 1524.1 210367 Thesium chinense 14206326 5414747 3654859 609977 19360223 5218126 25760080 1514477 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 695.16 1547.6 210367 Thesium chinense 10822180 11526655 2279153 1606279 32250628 42092087 13796078 1248348 Glutamic acid, DL-, 13C5,15N- (3TMS) 725.34 1609.1 210367 Thesium chinense 39859677 38989494 28993469 28425140 42221841 34451549 31995741 26453045 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 725.37 1610.4 210367 Thesium chinense 14950989 2830099 2237488 522599 23170721 3034967 3110832 1100924 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- (4TMS) Asparagine and derivatives 729.26 1617.8 210367 Thesium chinense 6047342 4187894 481454 347706 8854194 1890301 1951397 252532 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 731.55 1622.8 210367 Thesium chinense 1642050 709801 147150 13600 3759239 1107393 469816 1808 CHEBI:28161 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?/m1/s1 Xylose, D- (1MEOX) (4TMS) Pentoses 739.48 1647 210367 Thesium chinense 1669754 1383664 1086712 787039 2128887 1909896 1912504 3376223 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 748.38 1660.5 210367 Thesium chinense 91679341 56690196 6955799 4797253 112768007 20444890 23574080 5382572 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 764.71 1694.9 210367 Thesium chinense 535699 750332 1318306 893595 596131 440871 1027185 863109 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 768.96 1706.1 210367 Thesium chinense 3334500 1648824 4661270 823994 4878843 2012030 4343887 1079246 CHEBI:27586 C6H12O5 CC1C(C(C(C(O1)O)O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 Rhamnose, DL- (1MEOX) (4TMS) Hexoses 771.95 1711.3 210367 Thesium chinense 875336 664556 88450 108406 472032 378717 44361 116945 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 782.87 1736.3 210367 Thesium chinense 2262165 809166 1669826 531483 7912739 1335327 5865434 1032643 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 795.02 1764.1 210367 Thesium chinense 2739705 1304732 1341493 1678391 3692258 1014790 1236594 957793 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 812.52 1807.3 210367 Thesium chinense 582254836 278826784 476712350 169603964 755435969 339327021 639697929 334646510 CHEBI:28548 C7H14O6 COC1C(C(C(C(C1O)O)O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 Pinitol, D- (5TMS) Cyclohexanols 819.16 1820.5 210367 Thesium chinense 79126322 11803649 47821132 13744075 49568073 12481536 106123451 21683554 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 835 1858.5 210367 Thesium chinense 18721510 22627507 134826074 641866 3534231 350080 257498546 732344 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 838.82 1867.7 210367 Thesium chinense 9918638 12705126 88872780 248895 1887450 72624 184995025 252804 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) Hexoses 841.17 1873.5 210367 Thesium chinense 1562314 1979888 1073404 354171 786531 279731 1731211 262261 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 (4TMS) Imidazoles 842.1 1875.6 210367 Thesium chinense 264045 132247 26366 57867 827451 93183 524276 55355 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 844.72 1884.3 210367 Thesium chinense 216749957 249201146 265654900 171002638 212546759 191634746 378478483 176657884 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 854.19 1905 210367 Thesium chinense 31444358 40891416 43373760 29419470 32134373 31074979 52429220 29453222 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 854.85 1906.8 210367 Thesium chinense 46769817 24022438 27994785 1359783 30274792 15646587 64719461 2633342 CHEBI:17924 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 Sorbitol, D- (6TMS) Sugar alcohols 858.54 1915.9 210367 Thesium chinense 77896677 81176253 64173930 127144296 77590602 82092395 64613970 78553943 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, D- (6TMS) Sugar alcohols 859.4 1918.2 210367 Thesium chinense 271461781 199386516 267084256 5637868 151364227 228591657 151232565 191925813 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, D- (6TMS) Sugar alcohols 860.2 1920.2 210367 Thesium chinense 313322893 259857 333060294 1313 403778436 293361424 383216131 159464 CHEBI:17924 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 Sorbitol, D- (6TMS) Sugar alcohols 860.83 1921.7 210367 Thesium chinense 221161193 0 208700699 3076441 390650911 255220813 384853170 0 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 (3TMS) Tyrosine and derivatives 864.98 1932.3 210367 Thesium chinense 2018536 1489801 333291 192815 2330895 494351 895719 142284 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 870.22 1946.5 210367 Thesium chinense 261916179 134272628 37983451 11877810 198489341 162697969 97657096 19285757 PR_MST_Polyol (Tetraol)_1955.3 874.07 1955.3 210367 Thesium chinense 17649663 2101757 4532998 1600599 11176174 21518877 11259367 2052450 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 Galactonic acid (6TMS) Medium-chain hydroxy acids and derivatives 884.73 1982.2 210367 Thesium chinense 6557 1758 17667 178 559593 517 482353 0 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 Galactonic acid (6TMS) Medium-chain hydroxy acids and derivatives 885.59 1984.4 210367 Thesium chinense 11292616 4923053 16850971 4076227 8266107 2835071 8163770 4532253 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 892.7 2002.5 210367 Thesium chinense 12629773 5383284 11721545 1935757 15310516 2977492 14952373 4193290 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 898.38 2017.5 210367 Thesium chinense 37685086 6339218 1428490 1350100 21066920 5812163 5053162 1728165 CHEBI:16002 C6H10O8 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 Saccharic acid (6TMS) Glucuronic acid derivatives 903.52 2032.1 210367 Thesium chinense 5172866 1793517 6454747 553007 2616415 513406 2461677 1552678 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 907.07 2040.5 210367 Thesium chinense 2320296 1112122 688642 1001295 786505 1362171 683821 1043850 CHEBI:28009 C8H15NO6 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 N-Acetyl-D-glucosamine_4TMS N-acyl-alpha-hexosamines 917.33 2067.5 210367 Thesium chinense 1733878 225777 138562 33529 789 158406 285882 32449 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 923.28 2083.3 210367 Thesium chinense 41332033 19028997 4523006 1389841 31542776 18700269 17786268 1100514 PR_MST_Sugar (Hexose, aldose)_2162.2 952.06 2162.2 210367 Thesium chinense 2125948 805834 346181 140217 32102 6753 8671 30567 PR_MST_Sugar (Hexose, aldose)_2163.6 952.59 2163.6 210367 Thesium chinense 176558 261327 283939 33596 22231 22804 81933 6241 PR_MST_Sugar (Hexose, aldose)_2168.6 954.35 2168.6 210367 Thesium chinense 267094 2575 64699 3820 3829 1339 23559 4572 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, DL- (3TMS) Indolyl carboxylic acids and derivatives 969.82 2211.6 210367 Thesium chinense 5875914 1803005 1236025 463235 1458546 512220 1236433 451372 PR_MST_Sugar (Hexose, aldose)_2286.5 995.75 2286.5 210367 Thesium chinense 910687 49902 53083 200 174965 243 17876 3747 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 (1MEOX) (6TMS) Hexose phosphates 996.65 2289.1 210367 Thesium chinense 734149 145765 459311 40366 902940 322172 833873 109251 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 997.68 2292 210367 Thesium chinense 519208 81477 201534 4931 949247 245330 683395 44414 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 1000.93 2302.7 210367 Thesium chinense 2413563 438834 1039652 172707 3435623 731841 2323349 324644 PR_MST_Sugar (Pentose, aldose)_2351.9 1017.8 2351.9 210367 Thesium chinense 1837370 474323 371644 64945 773490 289949 313971 181520 PR_MST_Sugar (Pentose, aldose)_2354 1018.49 2354 210367 Thesium chinense 309303 92458 1919595 316528 21909 4783 2017018 142654 PR_MST_Sugar (Pentose, aldose)_2355.5 1018.99 2355.5 210367 Thesium chinense 42608 62183 56710 19775 219515 23830 43671 33686 PR_MST_Sugar (O-Methyl)_2483.8 1060.59 2483.8 210367 Thesium chinense 523941 169041 439841 17398 264096 59386 484903 19736 PR_MST_Sugar (Hexose, aldose)_2550.2 1081.21 2550.2 210367 Thesium chinense 958450 244856 262956 140227 65844 14877 39232 23710 PR_MST_Polyol (Tetraol)_2560.2 1084.26 2560.2 210367 Thesium chinense 217761 19557 79584 9607 157221 11520 198061 30957 CHEBI:17721 C12H21N3O6 C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 Nicotianamine (4TMS) L-alpha-amino acids 1087.48 2570.6 210367 Thesium chinense 276449 183259 35227 790 291327 371925 202259 4705 CHEBI:17721 C12H21N3O6 C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 Nicotianamine (4TMS) L-alpha-amino acids 1088.31 2573.2 210367 Thesium chinense 125562 49430 46704 16376 55372 5082 67923 6917 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 1102.82 2621.1 210367 Thesium chinense 236083324 24549926 106224345 4681823 173998557 26841875 255156242 38473010 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 1134.63 2729.5 210367 Thesium chinense 2517679 1753286 2168061 14083474 183943 803848 231327 2716438 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1143.96 2762.5 210367 Thesium chinense 14417597 5106706 8196808 3030120 5474359 1134261 5512527 2103237 CHEBI:75323 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 Lactitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1146.31 2770.5 210367 Thesium chinense 7376787 803826 3006794 1307575 1557897 110491 1195828 809397 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1146.41 2770.9 210367 Thesium chinense 23242769 3023627 9908698 3943594 5108542 226970 3885671 1859561 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1165.84 2840.3 210367 Thesium chinense 1666069 140201 363329 311828 622436 84630 205623 107677 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1166.4 2842.5 210367 Thesium chinense 1297338 4462946 3167945 1024170 3454838 238900 5259867 3777186 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1166.86 2844.3 210367 Thesium chinense 31058686 203777 5624151 1052597 386951 274566 88851 0 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1167.73 2847.2 210367 Thesium chinense 371854 669362 6183890 1153693 1227446 1124957 427889 20833 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1168.03 2848.3 210367 Thesium chinense 8700271 277697 1193909 542056 1071757 11920 964215 1569456 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1170.38 2857 210367 Thesium chinense 671930 300569 258467 517958 537428 805488 513692 299611 CHEBI:68428 C12H24O11 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 Maltitol (9TMS) Fatty acyl glycosides of mono- and disaccharides 1173.31 2867.5 210367 Thesium chinense 1135998 201816 560131 312424 51996 5727 24634 90395 Proline_13C5 RI:1290-1296 210367 Thesium chinense 25909135 27774971 22070656 22172935 26601652 24372113 22451517 21387326 Succinate_d4 RI:1301-1307 210367 Thesium chinense 947005 960700 898915 861073 993740 955618 1007112 822743 Salicylate_d6 RI:1500-1507 210367 Thesium chinense 11828922 11608392 11086688 9901037 12574644 11318361 11962417 9675815 Pyroglutamate_13C5_15N RI:1513-1520 210367 Thesium chinense 7605174 7293634 6213140 6058384 8050292 7103559 6631248 6103252 Glutamate_13C5_15N RI:1606-1613 210367 Thesium chinense 1777667 1684740 1270693 1238633 1937848 1494884 1400564 1152546 Glucose_13C6_1 RI:1881-1889 210367 Thesium chinense 4014492 4064739 4209452 3261235 4060760 3645557 4548065 3349694 Sucrose_13C12 RI:2616-2630 210367 Thesium chinense 478138 419243 430449 384356 442304 393870 429704 374365 Succinate_d4 RI:1301-1306 210367 Thesium chinense 3238804 3361304 3211319 3095149 3420598 3308433 3486195 2948891 Glutamate_13C5_15N RI:1606-1614 210367 Thesium chinense 1847165 1745582 1322781 1280337 2007249 1554489 1446180 1197011 Putrescine_d4_2 RI:1729-1736 210367 Thesium chinense 24858 35472 17128 22997 54231 28659 38007 26544 Glucose_13C6_2 RI:1881-1889 210367 Thesium chinense 4039191 4098542 4254939 3291370 4073450 3658932 4585625 3381220 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:1290-1296 210367 Thesium chinense 1449180 961893 15332345 151276 2074678 435579 43762270 183093 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:1303-1309 210367 Thesium chinense 23293 21756 44153 17779 39186 29438 167747 24135 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:1513-1520 210367 Thesium chinense 7078974 2973489 2608351 1622866 8736674 3018303 3262470 2339247 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:1607-1614 210367 Thesium chinense 1390102 526599 435006 244163 1806648 515693 528151 354573 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:1880-1890 210367 Thesium chinense 765718 2385904 3748400 81654 238940 73728 6864086 95470 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:2616-2631 210367 Thesium chinense 1938606 308826 923958 154236 1430324 336322 2103640 414931 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:1902-1911 210367 Thesium chinense 475746 471769 635640 30178 294599 154220 1370045 40696 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:1855-1863 210367 Thesium chinense 859494 1079293 7232617 52748 178901 37789 14629648 53372 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:1543-1551 210367 Thesium chinense 208375 206627 55913 43168 592796 731069 246363 37128 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) Glycerate Sugar acids and derivatives RI:1316-1323 210367 Thesium chinense 63440 43475 47503 17314 62230 38342 104590 25175 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:1801-1813 210367 Thesium chinense 33761959 14634282 27527515 7431318 44151693 18942234 37022649 18673478 CHEBI:17721 C12H21N3O6 C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 Nicotianamine L-alpha-amino acids RI:2568-2577 210367 Thesium chinense 72961 45370 33726 8047 68855 38713 53594 8788 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 Isoleucine and derivatives RI:1284-1290 210367 Thesium chinense 1562867 1812712 114470 95657 2271474 923599 167492 105063