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 Acetic_acid_01_1 Acetic_acid_02_1 Acetic_acid_03_1 Acetic_acid_04_1 Acetic_acid_05_1 water_01_1 water_02_1 water_03_1 water_04_1 water_05_1 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 253.73 1037.3 3702 Arabidopsis thaliana 0.611208316 1.994960409 0.451905097 4.597760872 1.58959229 1.599917516 5.923899528 2.136451321 2.382075105 2.422854658 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 259.98 1053.2 3702 Arabidopsis thaliana 5.651751388 3.006777007 4.572569072 1.082173234 7.763910261 1.755496801 4.906910974 3.633836696 2.765679963 1.784851859 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 266.28 1069.1 3702 Arabidopsis thaliana 0.788170254 0.637843302 0.492715237 0.227610087 0.495978738 0.521493791 0.693415797 0.471976009 0.840416315 0.332292209 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 273.09 1086.3 3702 Arabidopsis thaliana 0.269251797 0.141433238 0.488769477 0.067126066 0.350393639 0.243590973 0.224408839 0.300101585 0.14236904 0.0553004 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 1095.9 3702 Arabidopsis thaliana 3.135866677 4.831440274 5.518869098 3.993839191 3.882607288 5.350672021 4.130918937 5.894246509 5.627822474 5.602133426 CHEBI:15429 H3NO NO InChI=1S/H3NO/c1-2/h2H,1H2 Hydroxylamine (3TMS) Homogeneous other non-metal compounds 283.51 1114.1 3702 Arabidopsis thaliana 1.829425473 1.76400357 1.551183571 1.861776235 1.950567846 1.72082582 0.083993435 1.823701635 2.072016664 1.727628455 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 290.49 1133.9 3702 Arabidopsis thaliana 4.105430613 3.315908864 3.950934597 5.308380283 3.525140426 5.384350849 5.93692747 4.919209796 4.695023723 4.994035499 CHEBI:16199 CH4N2O C(=O)(N)N InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) Urea (2TMS) Ureas 323.52 1230.3 3702 Arabidopsis thaliana 0.028520937 0.02477229 0.03579615 0.056023235 0.057820858 0.03109774 0.036840805 0.044674955 0.047892038 0.027728174 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 332.98 1260.4 3702 Arabidopsis thaliana 7.225097592 6.58253376 6.795638863 6.70055521 6.7446962 9.960842488 6.130142306 8.377449484 5.36268355 6.178626419 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 333.18 1261 3702 Arabidopsis thaliana 69.36817887 59.7162659 73.12714234 82.63527302 74.23738512 73.19979027 83.23421407 88.55995479 84.29344804 99.79521258 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 333.75 0 3702 Arabidopsis thaliana 1.736795974 1.666172951 2.213772429 1.909101455 1.526977409 1.289497466 1.126295781 2.219937733 1.578147851 1.733469953 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 340.88 1285.3 3702 Arabidopsis thaliana 1.244325559 0.953742393 1.588307169 1.571627251 1.265290511 0.780533993 0.80343895 1.267535226 1.084950553 1.573133499 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 344.6 1297 3702 Arabidopsis thaliana 0.192028775 0.14254084 0.151831826 0.163737758 0.185281801 0.184189717 0.087619111 0.144189927 0.12630258 0.146008913 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 345.86 0 3702 Arabidopsis thaliana 0.782721782 0.768444839 0.992835962 0.300341479 0.827931077 0.754083703 1.051895107 0.590499976 0.71882245 0.753626913 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 354.4 1331 3702 Arabidopsis thaliana 13.02470492 9.422953216 14.87984401 10.63869326 18.4724754 7.567098695 21.71249665 8.27017222 14.45302825 15.12924989 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 354.6 1331.7 3702 Arabidopsis thaliana 0.257109144 0.144003527 0.202082525 0.09081802 0.311465231 0.026743353 0.36119438 0.009301854 0.339298865 0.279599013 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 356.92 1339.7 3702 Arabidopsis thaliana 262.6157606 314.4463888 392.8156237 232.6150928 378.6750237 380.1286004 301.4560648 310.0838325 372.6772408 324.1565333 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 358.94 0 3702 Arabidopsis thaliana 32.87328934 26.91953376 36.48110791 28.91553386 24.64773923 28.70473825 19.8235445 26.79986604 25.72155606 32.78236546 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 366.32 0 3702 Arabidopsis thaliana 9.024603033 7.843739005 12.10425066 7.700609803 8.618573072 7.196660358 5.208284837 8.274904073 8.460436936 8.256177009 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 372.13 1392.8 3702 Arabidopsis thaliana 0.260330239 0.381675477 0.307982561 0.210648072 0.358704173 0.044439045 0.295789862 0.351613778 0.263453761 0.464382123 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 378.93 1421.4 3702 Arabidopsis thaliana 0.115578159 0.253883124 0.20847518 0.272394008 0.111356911 0.296916762 0.134009763 0.2613625 0.284957279 0.170692787 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 383.65 1436.3 3702 Arabidopsis thaliana 0 0.004561802 0.000197549 0.000162414 0.000194307 4.26E-06 0.000255388 0.002414613 0.000393166 7.69E-05 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 387.63 1451.1 3702 Arabidopsis thaliana 0.071815087 0.060230772 0.064011213 0.105702774 0.032043909 0.015681548 0.01377108 0.030039897 0.080505108 0.07898598 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 392.98 1471.6 3702 Arabidopsis thaliana 232.8506277 0 206.1422763 268.7580429 303.9745357 249.0357154 240.3076665 214.6827119 225.4586973 242.8655434 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 401.71 0 3702 Arabidopsis thaliana 31.47085183 33.67835441 42.38229352 35.03775781 36.14374142 28.43376877 21.97004316 31.16225939 34.73783824 31.22779209 Salicylic acid, 3,4,5,6-D4- (2TMS) 401.91 1505.8 3702 Arabidopsis thaliana 70.82430568 94.13921695 75.84911098 84.7231594 85.62304883 77.87506554 67.3414918 87.66328577 82.57364558 62.24467961 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 403.86 1513.9 3702 Arabidopsis thaliana 0.136003629 0.091709487 0.14367377 0 0.352141286 0 0.111062499 0.151196911 0 0.277919816 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 406.12 1522.8 3702 Arabidopsis thaliana 3.804619752 3.060721592 6.156633634 3.87085094 4.905114518 4.714767404 5.081489793 7.917030723 5.255784123 5.511958654 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 409.38 1536.2 3702 Arabidopsis thaliana 19.54631091 18.78351258 21.04676066 18.93355089 23.04160404 23.66655051 19.0132781 26.86447768 21.86960919 23.06672421 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 414.79 1558.2 3702 Arabidopsis thaliana 1.017517719 0.575818649 0.978737837 1.71304743 1.262146981 1.062977693 1.041572815 1.231862108 1.234246971 0.73311193 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 3702 Arabidopsis thaliana 0.667248801 0.58645489 0.961861479 0.531034699 0.59070453 0.631067475 0.560494574 0.680782835 0.659708361 0.631526521 CHEBI:15725 C3H10N2 C(CN)CN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 Propane, 1,3-diamino- (4TMS) Monoalkylamines 435.7 1645.9 3702 Arabidopsis thaliana 0.319568811 0.269155008 0.313310122 1.895980052 0.241059085 0.313423149 0.302886306 0.172075752 0.277086999 1.285632703 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 437.99 1655.9 3702 Arabidopsis thaliana 1.265852117 1.329864655 1.463091198 1.406822202 1.117642855 1.364172112 1.105098555 1.710224013 1.241509526 1.25182691 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 444.87 1685.8 3702 Arabidopsis thaliana 0.275822174 0.221082888 0.105303207 0.341366679 0.274349239 0.263803812 0.379724683 0.31474059 0.327929522 0.386057279 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 454.1 1727 3702 Arabidopsis thaliana 1.06475059 0.123460758 1.193779182 0.931208851 1.223075635 0.11102408 1.126653744 1.038596971 1.216419962 1.46032086 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 461.37 0 3702 Arabidopsis thaliana 4.607324376 4.297154547 6.395616077 3.307731993 4.185640264 5.100597423 2.68860424 7.640208117 4.608880915 5.227631749 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 1782.8 3702 Arabidopsis thaliana 1.566879909 1.438945041 1.665683798 1.778385579 1.798217736 1.836747787 1.473478346 1.740148114 1.293596496 1.948475324 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 469.43 1796.9 3702 Arabidopsis thaliana 44.91529944 44.76305776 41.18947386 70.87580797 67.49022323 65.77845058 46.97941089 63.33982625 64.55555878 55.59850377 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 469.87 1799.2 3702 Arabidopsis thaliana 22.68832945 23.36561741 20.85707357 40.40654514 43.71069694 41.48078784 24.9889712 34.97878167 38.71491282 31.79738159 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 471.46 0 3702 Arabidopsis thaliana 0.100372179 0.105321053 0.143122931 0.061048511 0.09327854 0.085130077 0.104716519 0.085383891 0.080501629 0.113228869 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 478.2 1839.2 3702 Arabidopsis thaliana 21.90131177 19.00230533 21.53878813 51.08118237 23.82504439 20.27691067 20.48331498 24.44054261 16.65064582 27.09713317 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 480.49 0 3702 Arabidopsis thaliana 194.825089 100.2031506 97.40364452 152.8716057 125.7000268 117.5240781 109.1361345 109.8344746 72.40675875 121.2057352 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 484.04 1867.2 3702 Arabidopsis thaliana 0.086618978 0.155550826 0.252139857 0.549181379 0.040485098 0.200655609 0.058903631 0.113922385 0.099191516 0.066581444 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 490.91 1900.6 3702 Arabidopsis thaliana 0.828800975 0.693743566 1.073801926 0.620550679 0.743310366 0.389627053 0.549846767 0.687902984 0.530896013 0.583040654 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 496.26 0 3702 Arabidopsis thaliana 0.457828094 0.438146525 0.370034626 0.557234508 0.453089766 0.393596604 0.537838662 0.432127329 0.364829575 0.426724669 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 496.86 1930.9 3702 Arabidopsis thaliana 0.559619297 0.565792674 0.864845938 0.598870473 0.578600543 0.476792588 0.444718905 0.563427356 0.554131086 0.488317003 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 Ascorbic acid, L(+)- (4TMS) Butenolides 497.95 1936.5 3702 Arabidopsis thaliana 75.88733726 53.44395749 65.61131592 5.220899254 110.9379412 60.35633187 0.80139375 73.11691861 50.21190145 92.52491999 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 507.35 1984.1 3702 Arabidopsis thaliana 4.157093038 3.402938187 3.949445137 4.437532073 5.236144457 4.07279691 3.23046803 4.076696546 3.458536054 4.971005564 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 525.87 2081.2 3702 Arabidopsis thaliana 197.9806658 188.5413396 203.1312522 201.2448546 219.0111972 194.4477271 175.2441439 213.6480888 155.0927872 206.3701076 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 534.21 0 3702 Arabidopsis thaliana 4.279723623 3.252920009 3.891061201 4.774751856 4.786763429 3.695047961 3.635822606 3.880770677 2.605808438 5.065846657 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 541.05 0 3702 Arabidopsis thaliana 0.935883365 0.729414298 0.810273284 0.875789796 0.799967713 0.733251961 0.647327618 0.683165544 0.517411576 0.850023241 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 550.04 2214.7 3702 Arabidopsis thaliana 9.261592382 8.283965391 7.527172442 7.478094599 6.222992998 7.661245529 8.045262338 4.718257373 8.169861673 9.258414108 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 552.9 2234.4 3702 Arabidopsis thaliana 0.109337561 0.150113801 0.12534349 0.157960464 0.190828485 0.092580278 0.174879214 0.165581955 0.14433951 0.288496893 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 553.8 0 3702 Arabidopsis thaliana 20.22119 21.09792096 20.52051279 17.86276785 20.59816462 21.33647468 16.87658686 18.71019704 19.48417486 21.67401032 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 556.39 0 3702 Arabidopsis thaliana 0.004432841 0.001139093 0.00556692 0.00030845 0.000317145 0 5.97E-05 0.001385607 0 0.003269438 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 561.37 2280.7 3702 Arabidopsis thaliana 2.638709239 2.26818857 2.603890572 2.85246678 2.62773677 2.130531436 2.239631655 2.174770645 2.003944419 2.569957411 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 561.66 2282.5 3702 Arabidopsis thaliana 0.017416923 0.014505249 0.014295674 0.017800015 0.023028733 0.022932465 0.025706295 0.008942623 0.010302344 0.026106085 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 0 3702 Arabidopsis thaliana 3.447151169 3.237176459 3.460383927 4.005632748 3.753467592 2.736516663 2.899549269 3.542302183 3.03878345 3.482574952 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 590.55 0 3702 Arabidopsis thaliana 1.378687503 43.47188715 1.31640182 1.709468069 1.40406948 1.340324027 1.316599977 1.654239283 1.453941386 1.382338254 CHEBI:16610 C7H19N3 C(CCNCCCN)CN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 Spermidine [+CO2] (5TMS) Dialkylamines 601.37 2527.4 3702 Arabidopsis thaliana 0.186250525 0.06554835 0.171971407 0.117900193 0.130164491 0.096022439 0.056095406 0.052842533 0.034691399 0.100994559 CHEBI:36218 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 Lactose, D- (1MEOX) (8TMS) O-glycosyl compounds 623.45 2666.7 3702 Arabidopsis thaliana 0.004060333 0.0144629 0.006430283 0.013854313 0.005797943 0.004388489 0.012714987 0.004854228 0.004494155 0.01254511 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 632.94 2723.5 3702 Arabidopsis thaliana 3.815133232 4.242324966 4.461490944 4.113570976 4.980003127 4.048085817 3.523511421 4.479877782 3.364590232 4.78355265 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 636.9 2746.9 3702 Arabidopsis thaliana 0.123227713 0.115328567 0.082238015 0.11038548 0.000488001 0.093990179 0.041896237 0.147909879 0.000877955 0.158858234 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 652.17 2833.4 3702 Arabidopsis thaliana 0.58574742 0.278570715 0.414973822 0.449603929 0.862030843 0.250990021 0.540184926 0.242685103 0.203097546 0.750390422 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 658.87 2869.5 3702 Arabidopsis thaliana 0.031796812 0.015276227 0.014044818 0.020335856 0.036822298 0.004177483 0.036310142 0.03338088 0.009382636 0.015533401 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 2971.9 3702 Arabidopsis thaliana 15.17710108 8.463836778 9.838428678 16.22913596 18.53179265 8.379122601 12.51557973 13.41779261 8.374164232 22.55780766 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 722.72 3153.2 3702 Arabidopsis thaliana 0.37188422 0.322545792 0.298226341 0.458714119 0.455960424 0.300822495 0.14519556 0.46123065 0.288080572 0.506625637 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 787.72 3361.7 3702 Arabidopsis thaliana 6.348378989 1.314986948 2.169760735 7.104142782 8.030273928 1.316159827 3.719600422 4.54962261 2.707206074 8.861061508 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 795.33 3379.9 3702 Arabidopsis thaliana 3.26055703 2.630900155 2.970318473 3.517004324 3.359945951 3.410154268 2.3516707 3.13630526 2.274240894 3.046521129 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:1292-1300 3702 Arabidopsis thaliana 0.96903366 1.138274399 0.90767129 1.177450129 0.76213023 1.035654607 0.559558848 0.896722968 0.857613563 0.941630041 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:1516-1524 3702 Arabidopsis thaliana 15.11666391 14.18163378 17.68803823 14.60815127 15.98081832 15.86066921 13.71280333 16.53565338 15.17299888 15.49248919 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:1600-1609 3702 Arabidopsis thaliana 2.515484813 2.301065905 2.882445598 2.398775208 2.642309797 2.646790584 2.188420026 2.537273211 2.447783715 2.59835331 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:1874-1884 3702 Arabidopsis thaliana 10.9120564 8.498863954 8.588666909 11.2568338 12.00924669 9.753475285 9.590448225 10.40691938 6.340471599 11.67932963 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:2605-2626 3702 Arabidopsis thaliana 1.730106176 1.628007358 1.64353214 2.280552917 2.206242392 1.660025321 1.632775736 2.032122912 1.44376507 2.192487211 CHEBI:17148 C4H12N2 C(CCN)CN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 Putrescine Monoalkylamines RI:1736-1745 3702 Arabidopsis thaliana 0.005776059 0.005961508 0.005741474 0.005954721 0.00571084 0.004376766 0.003298067 0.005945081 0.006312693 0.005161693 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:2034-2046 3702 Arabidopsis thaliana 0.506463555 0.412878377 0.49649376 0.472483813 0.426259366 0.381826242 0.380451074 0.376953403 0.348464623 0.411620837 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 Asparagine and derivatives RI:1653-1661 3702 Arabidopsis thaliana 0.113689326 0.11760241 0.152982629 0.082230557 0.099017298 0.10922627 0.070515424 0.162563359 0.12571805 0.10994186 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:1543-1550 3702 Arabidopsis thaliana 0.014584769 0.012617981 0.015315823 0.010790287 0.01335805 0.011543495 0.007405213 0.008064941 0.010763937 0.011824669 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:1313-1319 3702 Arabidopsis thaliana 0.197216492 0.218026122 0.219837926 0.215252984 0.212569655 0.303845842 0.244843041 0.302331977 0.2068506 0.199305038