#METABOLOMICS WORKBENCH amitch_20151203_9813001_mwtab.txt DATATRACK_ID:446 amitch_20170214_095420 DATATRACK_ID:446 STUDY_ID:ST000564 ANALYSIS_ID:AN000867 PROJECT_ID:PR000232 VERSION 1 CREATED_ON February 28, 2017, 9:15 am #PROJECT PR:PROJECT_TITLE Climate Change and Starch Yield in Maize PR:PROJECT_TYPE Time course PR:PROJECT_SUMMARY Maize plants were grown under three different temperature regimes: 1) normal day PR:PROJECT_SUMMARY / normal night; 2) hot day / normal night; 3) hot day / hot night. Kernels from PR:PROJECT_SUMMARY developing ears were taken 14, 16, 18, 22, 26 and 40 days after pollination. PR:INSTITUTE University of Florida PR:DEPARTMENT Chemistry PR:LABORATORY Jon D. Stewart PR:LAST_NAME Hannah PR:FIRST_NAME L. Curtis PR:ADDRESS Building 710, University of Florida PR:EMAIL lchannah@ufl.edu PR:PHONE 352-392-6957 PR:FUNDING_SOURCE USDA #STUDY ST:STUDY_TITLE 2014 Biotron Experiment Metabolites ST:STUDY_TYPE Time course ST:STUDY_SUMMARY Maize plants were grown under three different temperature regimes: 1) normal day ST:STUDY_SUMMARY / normal night; 2) hot day / normal night; 3) hot day / hot night. Kernels from ST:STUDY_SUMMARY developing ears were taken 14, 16, 18, 22, 26 and 40 days after pollination. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Jon D. Stewart ST:LAST_NAME Stewart ST:FIRST_NAME Jon D. ST:ADDRESS 102 Leigh Hall, University of Florida ST:EMAIL jds2@chem.ufl.edu ST:PHONE 352-846-0743 ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 6 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Zea mays SU:TAXONOMY_ID 4577 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Control 14 DAP Time:14 days after pollination SUBJECT_SAMPLE_FACTORS - Control 16 DAP Time:16 days after pollination SUBJECT_SAMPLE_FACTORS - Control 18 DAP Time:18 days after pollination SUBJECT_SAMPLE_FACTORS - Control 22 DAP Time:22 days after pollination SUBJECT_SAMPLE_FACTORS - Control 26 DAP Time:26 days after pollination SUBJECT_SAMPLE_FACTORS - Control 40 DAP Time:40 days after pollination #COLLECTION CO:COLLECTION_SUMMARY None CO:SAMPLE_TYPE Maize kernel CO:COLLECTION_METHOD Manual removal from ear CO:COLLECTION_LOCATION University of Wisconsin Biotron CO:STORAGE_CONDITIONS Frozen at -80C #TREATMENT TR:TREATMENT_SUMMARY None TR:PLANT_GROWTH_LOCATION Wisconsin Biotron Facility TR:PLANT_TEMP 28 C day / 17 C night TR:PLANT_HARVEST_DATE Varied TR:PLANT_METAB_QUENCH_METHOD Frozen at -80C #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Maize_Tissue_sample_prep.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY None CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Scientific-Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples Control 14 DAP Control 16 DAP Control 18 DAP Control 22 DAP Control 26 DAP Control 40 DAP Factors Time:14 days after pollination Time:16 days after pollination Time:18 days after pollination Time:22 days after pollination Time:26 days after pollination Time:40 days after pollination alpha-ketol 285000 274000 274000 285000 565000 1020000 alpha-methyl-tyrosine 7450000 7100000 7130000 7250000 7560000 7450000 (9R,10S)-dihydroxystearate 1800000 1760000 1670000 1520000 1660000 1550000 (R)-MALATE 384000000 290000000 176000000 111000000 138000000 25800000 1,3-dioctanoylglycerol_R1 733000 639000 643000 659000 1190000 2000000 1,3-dioctanoylglycerol_R2 752000 736000 792000 761000 808000 821000 1,3-dioctanoylglycerol_R3 737000 754000 814000 685000 749000 768000 15-hydroxysolavetivone 663000 621000 533000 615000 591000 545000 1-O-vanilloyl-beta-D-glucose_R1 548000 433000 82400 52900 27200 8590 1-O-vanilloyl-beta-D-glucose_R2 629000 222000 138000 76300 263000 36800 2,4',5,7-tetrahydroxyisoflavanone_R1 15800 29100 112000 447000 136000 110000 2,4',5,7-tetrahydroxyisoflavanone_R2 22800 23800 403000 376000 404000 853000 2,5,7-trihydroxy-4'-methoxyisoflavanone 33500 85700 2640000 2180000 1990000 333000 2,5-DIHYDROXYBENZOATE 43900 49500 178000 140000 175000 186000 2,5-dihydroxybenzoate 5-O-beta-D-glucoside_R1 1380000 1150000 56000 37200 36700 14300 2,5-dihydroxybenzoate 5-O-beta-D-glucoside_R2 118000 119000 26200 19100 12300 12000 2-alpha-D-glucosyl-D-glucose [M+Cl]- 27700000 24600000 16900000 18700000 20500000 21000000 2-C-methyl-D-erythritol-2,4-cyclodiphosphate_R1 478000 441000 1210000 929000 1470000 64200 2-C-methyl-D-erythritol-2,4-cyclodiphosphate_R2 478000 347000 1250000 992000 1580000 64200 2-deoxy-alpha-D-ribose 1-phosphate 1880000 1830000 1890000 1900000 1890000 1900000 2-deoxy-D-galactose (fructose/glucose) 489000 419000 792000 687000 732000 393000 2'-deoxyribose 1760000 1570000 844000 624000 503000 39600 2-hydroxy-3-nitropropionate 3930000 2830000 1760000 1150000 1400000 281000 2-hydroxy-5-methylquinone_R1 367000 453000 352000 215000 157000 111000 2-hydroxy-5-methylquinone_R2 421000 436000 236000 228000 208000 172000 2-isopropylmaleate 353000 348000 332000 152000 145000 17500 2-oxindole-3-acetyl-L-aspartate 919000 388000 150000 98300 129000 85200 2-oxoadipate 452000 316000 271000 222000 262000 174000 2-oxo-indole-3-acetate 25800000 19500000 7220000 5200000 4680000 657000 2-oxopent-4-enoate 10600000 6110000 2840000 2460000 1900000 811000 2-oxopenta-3,4-dienoate 4540000 3420000 666000 330000 364000 1070000 3,5-dihydroxybenzoate 126000 299000 106000 117000 213000 894000 3-carboxy-4-methoxy-N-methyl-2-pyridone 122000 80800 118000 77100 53700 60100 3-hydroxy-2-oxo-indole-3-acetate 15200000 13500000 7940000 8510000 4770000 1480000 3-hydroxypropionaldehyde 1680000 1730000 1240000 1100000 779000 61700 3-methylthiopropyl-glucosinolate 1170000 804000 77900 22500 23300 180000 4-(beta-D-glucosyloxy)benzoate_R1 237000 159000 49600 19900 25000 28000 4-(beta-D-glucosyloxy)benzoate_R2 628000 278000 400000 199000 543000 21200 4-(beta-D-glucosyloxy)benzoate_R3 1120000 1360000 91000 59600 58100 8850 4-amino-2-methyl-5-phosphomethylpyrimidine 2090000 1150000 454000 442000 384000 408000 4-hydroxybenzaldehyde 130000 93200 89500 106000 95000 388000 4-hydroxyphenylpyruvate 87500 55400 51400 71800 145000 475000 4-methylthiobutanaldoxime 709000 729000 628000 463000 612000 459000 4-methylumbelliferyl glucoside 801000 150000 26800 15000 14100 21800 4-nitrophenyl phosphate 387000 590000 641000 651000 664000 78700 4-prenylphlorisovalerophenone_R1 712000 703000 714000 685000 691000 679000 4-prenylphlorisovalerophenone_R2 120000 118000 118000 112000 117000 127000 5-amino-6-(5-phospho-D-ribosylamino)uracil 85000 44000 107000 54800 164000 513000 5-hydroxytryptophol glucuronide_R1 209000 185000 205000 127000 612000 92100 5-hydroxytryptophol glucuronide_R2 914000 531000 205000 134000 583000 92100 5-methylthiopentanaldoxime 4170000 4660000 5460000 3650000 3780000 80200 5-OXO-L-PROLINE 1830000 1620000 2200000 2410000 2130000 284000 6-diazo-5-oxonorleucine 343000 342000 347000 321000 341000 335000 6-gingerol_R1 3590000 3880000 3940000 3360000 3490000 3370000 6-gingerol_R2 11000000 9820000 7630000 8160000 8630000 7220000 6-PHOSPHOGLUCONIC ACID 5310000 3730000 359000 409000 215000 12800 7-hydroxy-2-oxindole-3-acetate glucoside 77100000 71200000 15900000 7280000 4800000 2530000 7-methylthioheptyldesulfoglucosinolate 219000 347000 788000 838000 889000 327000 7-methylxanthine 40300000 31100000 27600000 24800000 22000000 6200000 9,10-epoxy-12-cis-octadecenoate_R1 863000 922000 833000 837000 895000 867000 9,10-epoxy-12-cis-octadecenoate_R2 157000 129000 94500 135000 420000 797000 acetoacetate 11600000 6690000 3030000 2410000 1990000 692000 acetylmaltose_R1 1670000 1310000 1330000 1000000 1260000 164000 acetylmaltose_R2 1410000 1210000 1240000 868000 1140000 51300 Adenine 282000 328000 1660000 3370000 1740000 918000 adenosine 3',5'-bisphosphate 2380000 1880000 1480000 925000 719000 81900 ADENOSINE 5'-MONOPHOSPHATE 7250000 6020000 2990000 2220000 3470000 391000 adenylo-succinate 781000 516000 174000 120000 322000 8160 adipate 2430000 1150000 359000 312000 320000 180000 ALLANTOIN 417000 185000 140000 280000 426000 3930000 allicin 2270000 1400000 537000 568000 729000 333000 ALPHA-AMINOADIPATE 123000 156000 829000 1190000 1620000 52100 ALPHA-KETOGLUTARIC ACID 1210000 671000 206000 146000 145000 194000 Arginine 1180000 1500000 2290000 1930000 1890000 285000 Aspartic acid 216000000 148000000 175000000 166000000 180000000 25700000 benzyladenine 2700000 2610000 2670000 2710000 2790000 2690000 benzylglucosinolate 568000 697000 641000 594000 534000 559000 BETA-ALANINE 2020000 1550000 1410000 1340000 1460000 160000 CITRATE 168000000 130000000 24200000 11300000 10900000 40400000 cycloheptadienyl 596000 411000 165000 138000 256000 47100 CYTIDINE 5'-DIPHOSPHATE 483000 418000 433000 201000 152000 9240 D-(-)-3-PHOSPHOGLYCERIC ACID_R1 17000000 9590000 8230000 6100000 4760000 905000 D-(-)-3-PHOSPHOGLYCERIC ACID_R2 17300000 9880000 8810000 6200000 5010000 115000 D-(-)-ARABINOSE 3800000 2350000 2030000 1680000 1780000 2030000 D-(+)-RAFFINOSE 293000 207000 129000 182000 272000 2420000 D-galacto-hexodialdose 687000 445000 432000 209000 333000 340000 D-glucurono-6,3-lactone 33000000 24300000 25000000 17300000 15800000 323000 D-GLUCURONOLACTONE 2910000 1590000 1050000 1480000 2120000 2090000 dihydroconiferyl alcohol glucoside 494000 473000 385000 337000 315000 152000 dihydroconiferyl aldehyde 1040000 1050000 1030000 1020000 1000000 892000 DIMBOA-beta-D-glucoside_R1 925000 940000 306000 415000 117000 74200 DIMBOA-beta-D-glucoside_R2 5420000 4290000 1360000 497000 296000 32700 diphosphate 771000 836000 1120000 1270000 1220000 432000 diphyllin 8380000 6960000 4860000 5430000 5480000 5810000 DL-3-aminobutyrate 4240000 3140000 2320000 1630000 1840000 151000 D-RIBOSE 5-PHOSPHATE 2240000 1580000 1030000 799000 912000 117000 D-SACCHARIC ACID 1830000 725000 1030000 1380000 1850000 1960000 D-SORBITOL 108000000 126000000 98300000 96500000 76400000 6100000 D-xylonolactone 251000 154000 152000 111000 171000 150000 ethylnitronate 566000 503000 298000 252000 327000 47800 Fructose 1,6-bisphosphate 589000 465000 313000 184000 193000 72700 GDP-beta-L-fucose 951000 774000 656000 436000 392000 7630 GLUCONIC ACID 39900000 23000000 17800000 18800000 18900000 9400000 Glucose 6-phosphate/Fructose 6-phosphate 20700000 14200000 10200000 8040000 7390000 859000 Glucose/Fructose [M+Cl]- 91800000 45900000 18400000 19900000 17000000 18900000 Glutamine 76800000 89500000 87600000 67800000 62500000 1410000 glutarate 4920000 3220000 1520000 1270000 1030000 390000 glutarate semialdehyde 355000 249000 219000 152000 122000 33000 GLUTATHIONE 11100000 9360000 5700000 4010000 4060000 3850000 Glyceraldehyde 24900000 13700000 7370000 6060000 5260000 2110000 GLYCERALDEHYDE 3910000 3370000 2240000 2620000 2850000 1060000 GLYCERATE 2300000 1320000 475000 420000 724000 913000 GLYCEROL 2-PHOSPHATE 4660000 3460000 2150000 1920000 1860000 371000 glycerophosphoglycerol 2910000 2260000 2700000 1760000 3240000 2020000 GLYCOLATE 531000 568000 514000 618000 615000 448000 GMP 678000 515000 259000 188000 329000 39100 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate_R1 1310000 974000 566000 359000 364000 14500 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate_R2 458000 339000 103000 59600 40700 5230 gossypol-6,6'-dimethyl ether 468000 477000 506000 490000 637000 744000 GUANINE 33200 34600 216000 716000 342000 95900 Guanosine 1940000 1810000 849000 908000 687000 110000 Histidine 7580000 7390000 7060000 6220000 7890000 1930000 homogentisate 13300 12100 10600 9670 36900 278000 HOMOVANILLATE 309000 160000 223000 164000 133000 77700 indole-3-acetyl-L-aspartate 919000 446000 187000 939000 467000 79100 indole-3-carbinol 639000 458000 163000 125000 103000 21100 Inosine 1950000 1580000 1380000 1500000 1760000 1760000 inosine 102000 30300 188000 20600 212000 11200 ISOCITRIC ACID 21300000 7540000 4150000 2230000 978000 3100000 L-2-aminoadipate 720000 642000 591000 453000 608000 553000 L-ASPARAGINE 10300000 16800000 14500000 8620000 10000000 11200000 linoleate 168000 205000 902000 2750000 4000000 3470000 L-METHIONINE 694000 552000 629000 725000 925000 50800 L-SERINE 12500000 9620000 7180000 6970000 9050000 803000 L-threonate 33800000 17800000 7050000 5440000 6190000 503000 MALEIC ACID 5020000 3220000 1770000 1720000 2210000 716000 METHYL BETA-D-GALACTOSIDE 297000 316000 429000 442000 538000 1200000 MEVALOLACTONE 280000 319000 334000 207000 242000 14200 mugineate 1330000 1170000 1450000 1760000 2480000 2360000 MYO-INOSITOL 150000000 91600000 43300000 38400000 29700000 13200000 N-METHYL-D-ASPARTIC ACID 512000000 429000000 294000000 238000000 219000000 18800000 O-feruloylquinate_R1 4930000 1050000 281000 139000 138000 31700 O-feruloylquinate_R2 741000 149000 24400 18100 28700 11800 oxalosuccinate 533000 421000 207000 143000 145000 206000 penicillin N 1770000 2310000 1810000 1470000 1110000 125000 phenoxy radical VIII 20400 32400 425000 696000 894000 3780000 phlorisovalerophenone 92700 113000 28900 17200 12800 2920 phosphate_R1 12000000 12400000 12200000 11900000 12900000 6590000 phosphate_R2 3310000 3880000 12100000 11800000 13800000 6760000 phthalate 255000 338000 201000 193000 195000 197000 pimelate 297000 301000 197000 157000 172000 105000 pyrimidin-2-one-ribonucleoside 859000 619000 159000 252000 131000 92700 QUINATE 5830000 3630000 1720000 1150000 1110000 432000 rishitin 4440000 4350000 4230000 4460000 4450000 4280000 scopolin 507000 130000 7160 2550 3280 13900 SHIKIMATE 231000 132000 115000 106000 118000 41300 sinapaldehyde glucoside 6650000 6350000 8770000 5850000 7030000 1500000 suberate 1320000 1080000 699000 728000 730000 541000 SUCCINATE 90600000 82300000 68000000 55100000 41400000 2800000 SUCROSE 79400000 76200000 83200000 79300000 89800000 66900000 Threonine 19100000 19000000 10700000 8300000 7680000 1380000 TRIBOA 903000 888000 938000 928000 911000 855000 triketide pyrone 553000 522000 532000 513000 514000 486000 Tyrosine 679000 462000 302000 253000 250000 95000 UDP 4020000 3480000 2510000 1320000 869000 43900 UDP-alpha-D-galactose 2660000 2400000 2550000 1390000 1050000 177000 UMP 13600000 12900000 4190000 2700000 4850000 276000 Urate 408000 379000 1290000 2140000 638000 37200 URIDINE 931000 667000 297000 267000 360000 65700 XANTHINE 283000 159000 377000 347000 111000 49000 XYLITOL 648000 485000 446000 401000 421000 326000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum alpha-ketol 13.17 311.2226 alpha-methyl-tyrosine 13.4 194.0818 (9R,10S)-dihydroxystearate 12.89 25201835 315.2541 (R)-MALATE 1.01 92824 133.0142 1,3-dioctanoylglycerol_R1 10.64 150911 329.233 1,3-dioctanoylglycerol_R2 11.18 150911 329.233 1,3-dioctanoylglycerol_R3 11.78 150911 329.2329 15-hydroxysolavetivone 14.33 25200393 233.1544 1-O-vanilloyl-beta-D-glucose_R1 7.18 329.0872 1-O-vanilloyl-beta-D-glucose_R2 7.53 329.0871 2,4',5,7-tetrahydroxyisoflavanone_R1 9.98 443902 287.0558 2,4',5,7-tetrahydroxyisoflavanone_R2 10.59 443902 287.0558 2,5,7-trihydroxy-4'-methoxyisoflavanone 11.34 25203448 301.0718 2,5-DIHYDROXYBENZOATE 7.58 3469 153.0191 2,5-dihydroxybenzoate 5-O-beta-D-glucoside_R1 7.57 315.072 2,5-dihydroxybenzoate 5-O-beta-D-glucoside_R2 7.11 315.0719 2-alpha-D-glucosyl-D-glucose [M+Cl]- 0.89 377.0856 2-C-methyl-D-erythritol-2,4-cyclodiphosphate_R1 0.8 2 276.9886 2-C-methyl-D-erythritol-2,4-cyclodiphosphate_R2 0.83 2 276.9885 2-deoxy-alpha-D-ribose 1-phosphate 11.29 213.015 2-deoxy-D-galactose (fructose/glucose) 0.97 163.0609 2'-deoxyribose 1.59 2 133.0506 2-hydroxy-3-nitropropionate 1.01 78448633 135.0183 2-hydroxy-5-methylquinone_R1 8.03 69212 137.0243 2-hydroxy-5-methylquinone_R2 10.09 69212 137.0243 2-isopropylmaleate 8.08 5280533 157.0503 2-oxindole-3-acetyl-L-aspartate 7.94 23 305.0777 2-oxoadipate 1.85 2 159.0298 2-oxo-indole-3-acetate 8.55 23 190.0509 2-oxopent-4-enoate 0.81 9543147 113.0243 2-oxopenta-3,4-dienoate 2.03 25203760 111.0085 3,5-dihydroxybenzoate 9.04 54706645 153.0191 3-carboxy-4-methoxy-N-methyl-2-pyridone 6.42 342 182.0459 3-hydroxy-2-oxo-indole-3-acetate 8.02 25202316 206.0457 3-hydroxypropionaldehyde 2.39 75049 73.0288 3-methylthiopropyl-glucosinolate 2.02 3 406.0321 4-(beta-D-glucosyloxy)benzoate_R1 6.66 299.0767 4-(beta-D-glucosyloxy)benzoate_R2 7.28 299.077 4-(beta-D-glucosyloxy)benzoate_R3 7.63 299.0768 4-amino-2-methyl-5-phosphomethylpyrimidine 0.8 25244846 218.0328 4-hydroxybenzaldehyde 8.66 4 121.0295 4-hydroxyphenylpyruvate 8.44 979 179.0348 4-methylthiobutanaldoxime 0.78 3 132.0486 4-methylumbelliferyl glucoside 7.93 2733779 337.0926 4-nitrophenyl phosphate 0.78 378 218.9941 4-prenylphlorisovalerophenone_R1 13.65 25200610 277.1437 4-prenylphlorisovalerophenone_R2 13.03 25200610 277.1438 5-amino-6-(5-phospho-D-ribosylamino)uracil 8.39 25245199 353.0513 5-hydroxytryptophol glucuronide_R1 7.9 352.1032 5-hydroxytryptophol glucuronide_R2 8.02 352.1032 5-methylthiopentanaldoxime 0.79 25010757 146.0649 5-OXO-L-PROLINE 1.9 7405 128.0354 6-diazo-5-oxonorleucine 8.87 25246179 171.0661 6-gingerol_R1 12.21 442793 293.1753 6-gingerol_R2 12.87 442793 293.1753 6-PHOSPHOGLUCONIC ACID 0.9 91493 275.0193 7-hydroxy-2-oxindole-3-acetate glucoside 7.59 723 368.0983 7-methylthioheptyldesulfoglucosinolate 0.88 90657713 382.1347 7-methylxanthine 0.82 7 165.0403 9,10-epoxy-12-cis-octadecenoate_R1 14.73 86583477 295.2271 9,10-epoxy-12-cis-octadecenoate_R2 13.71 86583477 295.2272 acetoacetate 0.81 3 101.024 acetylmaltose_R1 7.85 439660 383.1179 acetylmaltose_R2 8.17 439660 383.118 Adenine 1.62 190 134.0471 adenosine 3',5'-bisphosphate 1.22 35 426.0218 ADENOSINE 5'-MONOPHOSPHATE 1.8 6083 346.0549 adenylo-succinate 6.58 46878398 462.0663 adipate 7.17 200164 145.0505 ALLANTOIN 0.85 204 157.0367 allicin 2.16 65036 161.0089 ALPHA-AMINOADIPATE 0.87 92136 160.0615 ALPHA-KETOGLUTARIC ACID 1.37 51 145.014 Arginine 0.76 6322 173.1043 Aspartic acid 0.78 5960 132.0303 benzyladenine 13.28 62389 224.0926 benzylglucosinolate 12.45 21600402 408.0421 BETA-ALANINE 0.78 239 88.0399 CITRATE 2.02 311 191.0195 cycloheptadienyl 9.28 44123451 223.0611 CYTIDINE 5'-DIPHOSPHATE 0.87 6132 402.0097 D-(-)-3-PHOSPHOGLYCERIC ACID_R1 0.79 724 184.9855 D-(-)-3-PHOSPHOGLYCERIC ACID_R2 0.81 724 184.9855 D-(-)-ARABINOSE 0.9 66308 149.0452 D-(+)-RAFFINOSE 0.88 439242 503.1617 D-galacto-hexodialdose 1.85 439962 177.0402 D-glucurono-6,3-lactone 1.3 92283 175.0244 D-GLUCURONOLACTONE 0.8 92283 193.0352 dihydroconiferyl alcohol glucoside 9.12 14427336 343.1396 dihydroconiferyl aldehyde 11.23 529899 179.0712 DIMBOA-beta-D-glucoside_R1 7.57 372.0923 DIMBOA-beta-D-glucoside_R2 8.32 372.0927 diphosphate 0.77 644102 176.9358 diphyllin 0.89 100492 379.0816 DL-3-aminobutyrate 0.81 25201443 102.0558 D-RIBOSE 5-PHOSPHATE 0.79 439167 229.0115 D-SACCHARIC ACID 0.81 33037 209.0303 D-SORBITOL 0.79 5780 181.0714 D-xylonolactone 1.54 439692 147.0298 ethylnitronate 0.77 74.0241 Fructose 1,6-bisphosphate 0.72 10267 338.9887 GDP-beta-L-fucose 1.2 588.0739 GLUCONIC ACID 0.79 10690 195.051 Glucose 6-phosphate/Fructose 6-phosphate 0.78 259.0224 Glucose/Fructose [M+Cl]- 0.8 215.0329 Glutamine 0.78 5961 145.0617 glutarate 0.81 743 131.0349 glutarate semialdehyde 3.09 439963 115.04 GLUTATHIONE 1.69 124886 306.0759 Glyceraldehyde 0.81 751 89.024 GLYCERALDEHYDE 1.3 751 89.024 GLYCERATE 0.9 439194 105.019 GLYCEROL 2-PHOSPHATE 0.79 2526 171.0062 glycerophosphoglycerol 0.8 439964 245.0427 GLYCOLATE 1.12 757 75.008 GMP 2.1 6804 362.0507 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate_R1 7.86 546.1726 GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate_R2 8.11 546.1726 gossypol-6,6'-dimethyl ether 0.87 25200979 545.2203 GUANINE 1.58 764 150.0413 Guanosine 6.37 6802 282.0839 Histidine 0.76 6274 154.0621 homogentisate 9.14 780 167.0348 HOMOVANILLATE 7.58 1738 181.0506 indole-3-acetyl-L-aspartate 8.84 6921620 289.0823 indole-3-carbinol 8.55 3712 146.0611 Inosine 0.88 6021 267.0719 inosine 6.26 6021 267.0731 ISOCITRIC ACID 1.04 1198 191.0194 L-2-aminoadipate 1.67 92136 160.0615 L-ASPARAGINE 0.77 6267 131.0462 linoleate 16.41 5280450 279.233 L-METHIONINE 1.49 6137 148.0437 L-SERINE 0.76 5951 104.035 L-threonate 0.84 21145021 135.0299 MALEIC ACID 2.17 444266 115.0034 METHYL BETA-D-GALACTOSIDE 0.9 94214 193.0715 MEVALOLACTONE 2.3 10428 147.0662 mugineate 0.79 45266663 319.1145 MYO-INOSITOL 0.82 892 179.0558 N-METHYL-D-ASPARTIC ACID 0.81 22880 146.0456 O-feruloylquinate_R1 8.11 367.103 O-feruloylquinate_R2 8.61 367.1031 oxalosuccinate 0.91 972 189.0041 penicillin N 0.84 71724 358.1069 phenoxy radical VIII 11.24 13815501 271.0613 phlorisovalerophenone 8.6 31246 209.082 phosphate_R1 0.77 1061 96.9692 phosphate_R2 0.82 1061 96.9684 phthalate 8.21 181977 165.0192 pimelate 7.97 385 159.066 pyrimidin-2-one-ribonucleoside 0.81 100016 227.0657 QUINATE 0.87 6508 191.0558 rishitin 14.09 108064 221.1547 scopolin 7.59 439514 353.0874 SHIKIMATE 1.11 8742 173.0455 sinapaldehyde glucoside 0.81 25244544 369.1209 suberate 8.67 5249080 173.0816 SUCCINATE 2.4 1110 117.0193 SUCROSE 0.87 5988 341.1079 Threonine 0.79 6288 118.0509 TRIBOA 10.38 10965465 196.0249 triketide pyrone 10.64 44237250 181.087 Tyrosine 3.54 6057 180.0662 UDP 0.9 6031 402.994 UDP-alpha-D-galactose 0.86 565.0475 UMP 1.34 6030 323.0283 Urate 1.97 1175 167.0207 URIDINE 3 6029 243.062 XANTHINE 2.65 1188 151.0261 XYLITOL 0.81 6912 151.061 METABOLITES_END #END