#METABOLOMICS WORKBENCH amitch_20151203_9813001_mwtab.txt DATATRACK_ID:446 amitch_20170214_095420 DATATRACK_ID:446 STUDY_ID:ST000564 ANALYSIS_ID:AN000866 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 POSITIVE #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-ethyl-L-glutamate 1070000 765000 441000 208000 238000 95300 alpha-methyl-tyrosine 200000 183000 80400 52200 79900 20800 beta-eudesmol 389000 547000 381000 471000 489000 484000 gamma-glutamyl-ethylamide 1850000 1830000 1220000 1120000 1250000 865000 gamma-glutamyl-isopropylamide 3310000 3260000 1340000 882000 849000 26100 omega-hydroxylaurate 361000 362000 371000 333000 344000 350000 (13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate 362000 508000 436000 381000 378000 390000 (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone 672000 663000 520000 435000 490000 297000 (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate 75700 52000 208000 474000 238000 78000 (9Z)-12,13,17-trihydroxyoctadeca-9-enoate_R1 521000 509000 504000 493000 570000 484000 (9Z)-12,13,17-trihydroxyoctadeca-9-enoate_R2 522000 538000 538000 544000 560000 566000 (9Z,12E)-octadecadienoate 46500 48300 166000 485000 651000 572000 (R)-MALATE 16700000 15100000 8440000 5750000 6310000 1600000 1,5-anhydro-D-mannitol 575000 443000 241000 303000 301000 192000 2-(6'-methylthio)hexylmalate 209000 125000 129000 46700 192000 1480000 2,3-dihydroxy-3-methylvalerate 1350000 1300000 2510000 1850000 2180000 91600 2-aceto-2-hydroxy-butanoate 2850000 2810000 1610000 3000000 1330000 404000 2-dehydro-3-deoxy-L-rhamnonate 9910000 8620000 7480000 6710000 7100000 6780000 2-isopropylmaleate 1420000 1420000 1130000 968000 956000 728000 2-keto-6-aminocaproate 3370000 4840000 3680000 3290000 4600000 1360000 2-keto-L-gulonate 518000 2-oxindole-3-acetyl-L-aspartate 415000 220000 68500 46800 54500 38200 2-oxoglutarate 10700000 7870000 1630000 792000 761000 2390000 2-oxo-indole-3-acetate 472000 254000 114000 72200 270000 49200 3-(2'-methylthio)ethylmalic-acid 193000 214000 263000 275000 248000 194000 3-(phosphonoacetylamido)-L-alanine 296000 253000 115000 82600 49100 28600 3,4-dihydroxyphenylglycol 195000 192000 175000 123000 117000 20100 3-methyladenine 479000 208000 312000 496000 422000 1190000 4,5-dihydroxyisophthalate 4570000 3000000 2500000 1670000 1480000 289000 4,8-sphingadienine 88700 90900 312000 469000 391000 679000 4-aminobenzoate 67200000 50100000 43900000 30900000 27500000 62800000 4-AMINOBUTANOATE 66100000 61000000 102000000 113000000 126000000 31900000 4-deoxypyridoxine 5'-phosphate 488000 559000 62800 49200 26300 17600 4-GUANIDINOBUTANOATE 605000 393000 134000 67600 95600 269000 4-hydroxy-2,5-dimethyl-3(2H)-furanone 5250000 5130000 5520000 6000000 4960000 782000 4-hydroxy-5-methyl-2-methylene-3(2H)-furanone 76900000 68300000 60600000 51000000 56700000 38200000 4-hydroxybutanoate 488000 336000 256000 239000 268000 602000 4-HYDROXY-L-PHENYLGLYCINE 2200000 2200000 1920000 1740000 1720000 1030000 4-methylthiobutanaldoxime 584000 940000 1260000 808000 875000 1180000 4-methylthiobutylhydroximoyl-cysteinylglycine 1240000 974000 564000 434000 426000 412000 4-methylumbelliferone_R1 477000 453000 417000 420000 478000 434000 4-methylumbelliferone_R2 841000 202000 1370000 1090000 42200 52400 4-prenylphlorisovalerophenone_R1 1580000 1460000 1390000 1480000 1450000 1380000 4-prenylphlorisovalerophenone_R2 269000 274000 264000 274000 271000 281000 5-AMINOLEVULINIC ACID 793000 357000 274000 193000 221000 187000 5-hydroxyindole acetate 14200000 11200000 3930000 2890000 2640000 361000 5-methoxyindoleacetaldehyde 620000 557000 106000 99300 141000 82100 5-methyl-DL-tryptophan_R1 225000 226000 97100 47500 61300 8490 5-methyl-DL-tryptophan_R2 641000 346000 80100 62100 45600 53000 5-methylthiopentanaldoxime 12500000 13800000 23100000 18500000 22500000 295000 5'-n-propylthioadenosine 7260000 6460000 1310000 1600000 655000 185000 6-gingerol 1620000 1540000 1680000 1680000 1620000 1660000 6-methylthiohexylhydroximate 1010000 870000 535000 447000 337000 12200 7,8-dihydropterin 1990000 2560000 1600000 2470000 1260000 41900 7-hydroxy-2-oxindole-3-acetic-acid_R1 6240000 5820000 3130000 3500000 1860000 507000 7-hydroxy-2-oxindole-3-acetic-acid_R2 2330000 1530000 442000 221000 627000 69500 8-methylthiooctanaldoxime 229000 537000 681000 605000 686000 37500 8-methylthiooctylhydroximate 1970000 2790000 4710000 4960000 4840000 981000 9,10-epoxy-12-cis-octadecenoate 1270000 1160000 1340000 1250000 1360000 1300000 acetylcholine 721000 837000 1400000 1320000 1360000 29000 Adenine 1370000 1430000 6760000 13200000 6410000 2740000 Adenosine 3350000 2690000 1500000 1520000 2720000 636000 Adenosine monophosphate 10300000 9600000 4260000 3140000 4930000 485000 ADP 1840000 1860000 1030000 689000 415000 31100 albaflavenone_R1 1140000 1080000 1110000 1140000 1160000 1040000 albaflavenone_R2 115000 115000 126000 124000 105000 123000 allantoate 323000 555000 418000 394000 428000 372000 ALLANTOIN 372000 291000 171000 306000 390000 5460000 allylcysteine 249000 245000 96200 64600 54900 11700 ALPHA-AMINOADIPATE 986000 2160000 13400000 19500000 27300000 310000 aminoethoxyvinylglycine 4800000 5520000 3010000 3240000 2700000 794000 ammeline 355000 329000 346000 345000 390000 361000 Arginine 61200000 64200000 120000000 102000000 98700000 14500000 Aspartic acid 57100000 38300000 57800000 52700000 62200000 23500000 benzoate 486000 410000 309000 251000 280000 159000 benzylisothiocyanate 107000 107000 24100 7320 7650 6370 bergapten 324000 381000 89700 53900 224000 28600 BETA-ALANINE 240000000 259000000 190000000 195000000 197000000 5720000 BETAINE 23200000 22700000 48100000 11400000 9830000 6530000 betalamate 493000 568000 709000 717000 692000 660000 Caffeine-D3 1400000 1530000 1420000 1340000 1440000 1220000 CDP 740000 CITRATE 42200000 29800000 5280000 2540000 2440000 7710000 CITRULLINE 16400000 13100000 10000000 8860000 14400000 177000 CMP 976000 890000 375000 302000 429000 48500 coniferyl alcohol 306000 309000 165000 165000 216000 114000 coumarin_R1 41400 32700 34600 47500 122000 1250000 coumarin_R2 25100 23500 21600 27600 28400 200000 crepenynate 47000 51500 130000 346000 449000 510000 cycloheptadienyl_R1 1200000 711000 310000 288000 527000 155000 cycloheptadienyl_R2 1760000 315000 274000 132000 690000 95100 CYS-GLY 2460000 1550000 566000 539000 668000 466000 CYTOSINE 759000 672000 479000 390000 446000 1020000 D-(+)-GLUCOSAMINE 33800000 20400000 13300000 12600000 9740000 4890000 D-GLUCOSE-6-PHOSPHATE 4510000 4380000 2890000 2620000 2530000 953000 D-glucurono-6,3-lactone 16400000 10600000 7870000 5520000 4670000 151000 D-glyceraldehyde 256000 268000 288000 262000 276000 247000 DIETHANOLAMINE 2250000 1540000 1480000 1690000 2280000 3990000 dihydrocoumarin 221000 214000 220000 203000 235000 217000 dihydrosanguinarine 701000 845000 750000 784000 805000 736000 DIMBOA 3960000 3180000 818000 316000 90000 5550 DIMBOA-beta-D-glucoside 719000 640000 189000 73800 22100 6640 dioxindole-3-acetyl-3-O-beta-glucose 56700000 55900000 8070000 3730000 1900000 1220000 dithiothreitol 449000 396000 119000 83700 57300 140000 D-ribulose 1770000 1330000 1260000 1620000 2020000 99500 D-SORBITOL 30800000 28300000 25900000 30500000 23700000 3560000 D-sorbitol 3740000 3080000 2050000 1590000 1640000 502000 ethiin 2650000 2440000 1370000 1290000 1390000 114000 ethionine 369000 378000 165000 89200 112000 21900 ethyleneglycol-P 444000 319000 123000 68900 74400 174000 germacra-1(10),4,11(13)-trien-12-oate 1060000 997000 1020000 1010000 1070000 1010000 Glutamine 238000000 247000000 418000000 345000000 408000000 5790000 glutathione 32100000 26500000 14800000 10800000 11000000 10100000 GLYCINE 2450000 2550000 2020000 2500000 2610000 173000 GUANINE 1460000 1090000 1710000 5620000 2720000 735000 guanine 1250000 1220000 580000 593000 391000 69600 Guanosine 4040000 4020000 1840000 1730000 1330000 184000 Guanosine monophosphate 833000 519000 212000 158000 268000 29800 Histidine 12700000 10700000 9020000 8560000 9910000 2980000 homoarginine 31300000 30000000 50800000 43400000 45000000 13300000 homomethionine 47900000 59200000 39000000 56500000 29600000 155000 hypusine 390000 291000 473000 313000 406000 623000 indole-3-acetate_R1 1260000 1170000 821000 648000 531000 483000 indole-3-acetate_R2 278000 210000 189000 135000 130000 17500 indole-3-acetate_R3 436000 294000 174000 135000 130000 17500 indole-3-acetyl-L-aspartate 449000 218000 96200 486000 270000 38800 indole-3-acetyl-N-beta-D-glucose 13600000 10800000 6590000 4410000 4470000 294000 indole-3-acetyl-tyrosine 307000 56700 68800 20000 21400 6740 indole-3-carboxylate 711000 636000 180000 233000 121000 11100 ISOCITRIC ACID 1550000 833000 534000 362000 225000 416000 L-beta-phenylalanine 44700000 39700000 15100000 11100000 11000000 4660000 L-2-amino-4-oxo-5-chloropentanoate_R1 111000 110000 144000 89600 107000 55200 L-2-amino-4-oxo-5-chloropentanoate_R2 623000 535000 108000 149000 40900 187000 L-2-aminoadipate 505000 707000 374000 339000 451000 391000 L-2-PHOSPHOGLYCERIC ACID 1140000 919000 493000 350000 281000 214000 L-ASPARAGINE 15500000 25300000 30200000 20600000 21700000 27800000 lathyrine 32500000 35500000 35900000 39700000 31100000 4040000 L-dehydro-ascorbate_R1 7230000 5280000 957000 480000 449000 1540000 L-dehydro-ascorbate_R2 754000 302000 220000 122000 52500 207000 L-dopachrome 6210000 4690000 1280000 483000 141000 20000 Leucine-D10 1540000 1500000 1680000 1480000 1580000 1430000 L-glutamate-5-semialdehyde 211000 218000 94600 87800 102000 54100 linoleate 202000 226000 248000 216000 206000 212000 lipoamide 184000 174000 187000 161000 162000 48000 L-Isoleucine 42200000 33800000 26300000 16600000 16500000 9020000 L-METHIONINE 31300000 23300000 23600000 29000000 37200000 1980000 L-pipecolate 1550000 3210000 4490000 4780000 5080000 704000 L-quinate 1540000 1190000 411000 323000 312000 55400 L-SERINE 22100000 17000000 14400000 16300000 18700000 2070000 MANNOSE 29500000 18100000 12100000 12600000 9760000 8660000 melilotate 332000 341000 332000 292000 359000 308000 methionol 645000 560000 472000 518000 627000 66700 methyl (indol-3-yl)acetate 3510000 3220000 607000 187000 214000 5520 methylsuccinate 535000 412000 328000 279000 344000 259000 mugineate 2620000 1860000 2350000 2870000 3820000 5090000 N(PAI)-METHYL-L-HISTIDINE 3160000 2970000 2580000 3180000 3640000 4620000 N-ACETYLPUTRESCINE 1890000 1440000 367000 309000 303000 8870 N-amino DAP 379000 362000 418000 424000 375000 370000 N-dimethylethanolamine phosphate 956000 983000 523000 478000 671000 135000 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 8810000 7290000 5930000 6120000 7190000 8180000 nicotinamide 2060000 1710000 1010000 651000 768000 136000 NICOTINATE 831000 712000 534000 743000 567000 436000 N-METHYL-D-ASPARTIC ACID 513000000 549000000 361000000 331000000 336000000 45000000 norfuraneol 2470000 2150000 1850000 1380000 1620000 1090000 octanal_R1 1000000 1000000 1110000 1040000 1150000 1050000 octanal_R2 195000 187000 199000 185000 187000 179000 O-feruloylquinate_R1 607000 151000 35900 23600 38300 22000 O-feruloylquinate_R2 111000 120000 52700 32500 39000 58100 penicillamine 3420000 4100000 281000 222000 279000 238000 phaseic acid 2180000 1820000 864000 1050000 1080000 744000 phlorisovalerophenone 116000 118000 126000 129000 140000 130000 phosphate 4090000 4020000 2830000 2500000 2490000 1290000 PHOSPHO(ENOL)PYRUVIC ACID 970000 823000 510000 321000 266000 76300 PHOSPHOCHOLINE 42600000 33600000 10900000 12600000 13500000 4610000 phytosphingosine 676000 340000 370000 345000 356000 369000 PIPECOLATE 1280000 868000 451000 434000 542000 563000 piperidine 2710000 2170000 1730000 1100000 1230000 390000 Proline 298000000 227000000 170000000 95300000 125000000 210000000 pseudobaptigenin 1350000 1140000 762000 489000 568000 42800 PYRIDOXAL 142000 98600 41600 32900 76800 1030000 pyruvate 1310000 903000 351000 138000 194000 44800 QUINATE 747000 342000 353000 375000 175000 159000 S-(5'-ADENOSYL)-L-METHIONINE 3960000 3270000 2290000 2340000 2250000 132000 S-5-methylthiopentylhydroximoyl-L-cysteine 121000 638000 300000 199000 186000 18400 S-8-methylthiooctylhydroximoyl-L-cysteine 124000 110000 119000 138000 141000 148000 scoparone_R1 356000 223000 116000 99600 240000 145000 scoparone_R2 782000 147000 161000 73100 368000 135000 sinapyl-alcohol 140000 111000 50800 47200 85200 72200 SN-GLYCEROL 3-PHOSPHATE 589000 760000 281000 236000 260000 254000 succinate 1600000 1490000 1210000 883000 666000 70500 SUCCINATE 1380000 1280000 1100000 829000 632000 37500 SUCROSE 42400000 47100000 44600000 45200000 43100000 34100000 Threonine 49200000 42300000 36900000 31300000 34100000 4140000 TRANS-ACONITATE 202000 112000 40600 20800 18500 19300 TRANS-CINNAMATE 139000 138000 130000 142000 151000 138000 Tryptophan 12300000 11800000 8030000 7530000 7600000 2990000 Tryptophan-2,3,3-D3 10100000 11100000 13900000 13900000 13600000 12600000 Tryptophan-2,3,3-D3-NH3 2310000 2450000 3230000 3120000 3190000 2940000 Tryptophan-NH3 3220000 2930000 2010000 1860000 1900000 718000 Tyrosine 37900000 30700000 20500000 15600000 16600000 5430000 uracil 1060000 779000 459000 420000 468000 167000 URACIL 207000 210000 606000 964000 423000 165000 Urate 462000 370000 761000 1450000 401000 17400 Uridine 5'-diphosphate 2320000 1930000 1320000 711000 511000 46300 Uridine 5'-monophosphate 4500000 3990000 1290000 697000 1440000 69700 UROCANATE 1720000 1240000 504000 592000 581000 131000 Valine 104000000 76800000 48100000 30900000 32500000 4580000 vanillyl mandelate_R1 113000 77100 59200 37100 155000 7870 vanillyl mandelate_R2 870000 722000 158000 53800 41800 5190 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum alpha-ethyl-L-glutamate 1.2 176.0921 alpha-methyl-tyrosine 7.28 196.0971 beta-eudesmol 15.37 223.2057 gamma-glutamyl-ethylamide 0.9 175.1079 gamma-glutamyl-isopropylamide 1.38 189.1234 omega-hydroxylaurate 12.71 217.1803 (13E)-11-alpha-hydroxy-9,15-dioxoprost-13-enoate 11.78 13119151 353.2306 (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone 0.9 25243894 141.0548 (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate 3.08 53323638 188.0543 (9Z)-12,13,17-trihydroxyoctadeca-9-enoate_R1 11.19 52940143 331.2483 (9Z)-12,13,17-trihydroxyoctadeca-9-enoate_R2 11.78 52940143 331.2487 (9Z,12E)-octadecadienoate 16.43 25246006 281.2475 (R)-MALATE 1.13 92824 157.0111 1,5-anhydro-D-mannitol 12.87 445184 165.0762 2-(6'-methylthio)hexylmalate 1.57 44237241 265.1117 2,3-dihydroxy-3-methylvalerate 0.8 12 149.0807 2-aceto-2-hydroxy-butanoate 0.83 22 147.066 2-dehydro-3-deoxy-L-rhamnonate 0.89 49852300 163.0602 2-isopropylmaleate 0.89 5280533 159.0656 2-keto-6-aminocaproate 0.85 26 146.0815 2-keto-L-gulonate 8.3 7059386 195.0486 2-oxindole-3-acetyl-L-aspartate 7.95 23 307.0924 2-oxoglutarate 2.02 2 147.0289 2-oxo-indole-3-acetate 7.97 23 192.0653 3-(2'-methylthio)ethylmalic-acid 1.01 32 209.0497 3-(phosphonoacetylamido)-L-alanine 7.59 46926153 227.0441 3,4-dihydroxyphenylglycol 2.38 91528 171.0632 3-methyladenine 1.65 3 150.0776 4,5-dihydroxyisophthalate 1.2 54746222 199.022 4,8-sphingadienine 12.77 71296149 298.2741 4-aminobenzoate 0.89 4876 138.0553 4-AMINOBUTANOATE 0.86 119 104.0713 4-deoxypyridoxine 5'-phosphate 7.59 95687 234.0523 4-GUANIDINOBUTANOATE 1.72 500 146.0928 4-hydroxy-2,5-dimethyl-3(2H)-furanone 0.81 19309 129.055 4-hydroxy-5-methyl-2-methylene-3(2H)-furanone 0.89 17755065 127.0393 4-hydroxybutanoate 0.83 4 105.0551 4-HYDROXY-L-PHENYLGLYCINE 0.89 36143 168.0657 4-methylthiobutanaldoxime 0.76 3 134.0644 4-methylthiobutylhydroximoyl-cysteinylglycine 1.68 90658957 310.0873 4-methylumbelliferone_R1 12.54 5280567 177.0549 4-methylumbelliferone_R2 8.28 5280567 177.0535 4-prenylphlorisovalerophenone_R1 14.85 25200610 279.159 4-prenylphlorisovalerophenone_R2 13.66 25200610 279.159 5-AMINOLEVULINIC ACID 0.8 137 132.065 5-hydroxyindole acetate 8.56 5 192.0658 5-methoxyindoleacetaldehyde 7.73 45479662 190.0846 5-methyl-DL-tryptophan_R1 8.71 5 219.1131 5-methyl-DL-tryptophan_R2 0.8 5 219.113 5-methylthiopentanaldoxime 0.79 25010757 148.0797 5'-n-propylthioadenosine 0.85 5 326.1269 6-gingerol 12.88 442793 295.1906 6-methylthiohexylhydroximate 1.24 44237358 194.066 7,8-dihydropterin 0.76 65260 166.0712 7-hydroxy-2-oxindole-3-acetic-acid_R1 8.03 723 208.0606 7-hydroxy-2-oxindole-3-acetic-acid_R2 7.58 723 208.0607 8-methylthiooctanaldoxime 0.93 25010745 190.1268 8-methylthiooctylhydroximate 0.89 44237310 222.0972 9,10-epoxy-12-cis-octadecenoate 14.73 86583477 297.2421 acetylcholine 0.8 187 147.1244 Adenine 1.63 190 136.0621 Adenosine 5.92 60961 268.1041 Adenosine monophosphate 1.79 6083 348.0702 ADP 0.98 6022 428.0364 albaflavenone_R1 14.43 25137938 219.1746 albaflavenone_R2 15.92 25137938 219.1745 allantoate 0.83 5287444 177.0619 ALLANTOIN 0.86 204 159.0514 allylcysteine 3.01 23437571 162.0585 ALPHA-AMINOADIPATE 0.89 92136 162.0762 aminoethoxyvinylglycine 0.89 6436272 161.0924 ammeline 7.13 12583 128.0548 Arginine 0.76 6322 175.1193 Aspartic acid 0.77 5960 134.0451 benzoate 3.54 242 123.0446 benzylisothiocyanate 6.68 2346 150.0383 bergapten 7.93 5 217.0509 BETA-ALANINE 0.78 239 90.0557 BETAINE 0.91 247 118.0867 betalamate 1 25246067 212.054 Caffeine-D3 8 13001298 198.1065 CDP 0.87 6132 404.0251 CITRATE 2.02 311 215.0165 CITRULLINE 0.84 9750 176.1033 CMP 0.92 6131 324.0591 coniferyl alcohol 7.12 1549095 181.0861 coumarin_R1 8.92 323 147.0442 coumarin_R2 7.03 323 147.0442 crepenynate 15.62 5461139 279.2318 cycloheptadienyl_R1 9.28 44123451 225.0757 cycloheptadienyl_R2 8.31 44123451 225.0757 CYS-GLY 0.89 439498 179.0488 CYTOSINE 0.89 597 112.051 D-(+)-GLUCOSAMINE 0.82 439213 180.0869 D-GLUCOSE-6-PHOSPHATE 0.9 5958 261.0373 D-glucurono-6,3-lactone 1.24 92283 177.0382 D-glyceraldehyde 5.47 79014 91.0397 DIETHANOLAMINE 0.79 8113 106.0868 dihydrocoumarin 13.69 660 149.0601 dihydrosanguinarine 10.88 124069 334.1081 DIMBOA 8.3 2358 212.0554 DIMBOA-beta-D-glucoside 8.33 374.1084 dioxindole-3-acetyl-3-O-beta-glucose 7.6 25244878 370.1135 dithiothreitol 2.03 446094 155.02 D-ribulose 1.5 151261 151.062 D-SORBITOL 0.8 5780 205.0686 D-sorbitol 3.56 5780 183.0849 ethiin 0.84 146416 166.0535 ethionine 6.65 25674 164.0728 ethyleneglycol-P 2.02 12691400 143.0104 germacra-1(10),4,11(13)-trien-12-oate 14.34 25245824 235.1694 Glutamine 0.79 5961 147.0767 glutathione 1.68 124886 308.0914 GLYCINE 0.78 750 76.0401 GUANINE 1.6 764 152.0563 guanine 6.38 764 152.057 Guanosine 6.38 6802 284.0987 Guanosine monophosphate 2.08 6804 364.0651 Histidine 0.76 6274 156.0771 homoarginine 0.84 9085 189.1346 homomethionine 0.75 11298145 164.0742 hypusine 0.75 65396 234.1813 indole-3-acetate_R1 9.97 802 176.0707 indole-3-acetate_R2 8.01 802 176.0706 indole-3-acetate_R3 7.88 802 176.0708 indole-3-acetyl-L-aspartate 8.85 6921620 291.0975 indole-3-acetyl-N-beta-D-glucose 7.86 25203545 338.1238 indole-3-acetyl-tyrosine 10.07 44123409 339.1336 indole-3-carboxylate 7.82 69867 162.0548 ISOCITRIC ACID 1.2 1198 215.0165 L-beta-phenylalanine 6.36 166.0865 L-2-amino-4-oxo-5-chloropentanoate_R1 1.22 25200575 166.0251 L-2-amino-4-oxo-5-chloropentanoate_R2 2.03 25200575 166.0263 L-2-aminoadipate 1.59 92136 162.0762 L-2-PHOSPHOGLYCERIC ACID 0.89 439278 187.0003 L-ASPARAGINE 0.76 6267 133.0611 lathyrine 0.8 166766 183.0867 L-dehydro-ascorbate_R1 2.02 15558810 175.024 L-dehydro-ascorbate_R2 1.17 15558810 175.0241 L-dopachrome 8.3 46173181 194.0447 Leucine-D10 2.58 142.1649 L-glutamate-5-semialdehyde 2.03 193305 132.0659 linoleate 12.92 5280450 281.2478 lipoamide 1.63 863 206.0661 L-Isoleucine 2.58 6306 132.1023 L-METHIONINE 1.5 6137 150.0587 L-pipecolate 0.72 439227 130.0865 L-quinate 8.55 6508 193.0691 L-SERINE 0.76 5951 106.0505 MANNOSE 0.81 18950 203.0529 melilotate 13.52 873 167.0708 methionol 0.76 10448 107.0538 methyl (indol-3-yl)acetate 11.56 74706 190.0866 methylsuccinate 0.89 10349 133.0497 mugineate 0.79 45266663 321.1289 N(PAI)-METHYL-L-HISTIDINE 0.79 64969 170.0926 N-ACETYLPUTRESCINE 1.21 122356 131.1182 N-amino DAP 9.08 25201959 206.1152 N-dimethylethanolamine phosphate 0.78 25201906 170.0585 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.77 440120 189.1599 nicotinamide 3.79 936 123.0557 NICOTINATE 1.5 938 124.0397 N-METHYL-D-ASPARTIC ACID 0.82 22880 148.0607 norfuraneol 0.89 4564493 115.0395 octanal_R1 12.5 454 129.1279 octanal_R2 9.12 454 129.1278 O-feruloylquinate_R1 8.21 369.1178 O-feruloylquinate_R2 8.72 369.1178 penicillamine 1.81 5852 150.0581 phaseic acid 12.87 5281527 281.1383 phlorisovalerophenone 9.89 31246 211.0966 phosphate 0.91 1061 98.9848 PHOSPHO(ENOL)PYRUVIC ACID 0.88 1005 168.9897 PHOSPHOCHOLINE 0.79 1014 184.0735 phytosphingosine 12.95 122121 318.3 PIPECOLATE 1.32 439227 130.0867 piperidine 2.36 8082 86.0972 Proline 0.89 614 116.0712 pseudobaptigenin 8.16 5281805 283.0592 PYRIDOXAL 1.99 1050 168.0658 pyruvate 1.13 107735 89.0241 QUINATE 0.85 6508 193.0694 S-(5'-ADENOSYL)-L-METHIONINE 0.88 34755 399.1441 S-5-methylthiopentylhydroximoyl-L-cysteine 8.13 44237267 267.0848 S-8-methylthiooctylhydroximoyl-L-cysteine 11.93 44237198 309.131 scoparone_R1 9.27 8417 207.0652 scoparone_R2 8.31 8417 207.0654 sinapyl-alcohol 7.28 5280507 211.0963 SN-GLYCEROL 3-PHOSPHATE 0.83 439162 173.0227 succinate 2.41 160419 119.0343 SUCCINATE 2.38 1110 141.0159 SUCROSE 0.93 5988 365.1059 Threonine 0.79 6288 120.0659 TRANS-ACONITATE 3.37 444212 197.0057 TRANS-CINNAMATE 9.88 444539 149.06 Tryptophan 7.73 6305 205.0973 Tryptophan-2,3,3-D3 7.73 208.1161 Tryptophan-2,3,3-D3-NH3 7.73 191.0895 Tryptophan-NH3 7.73 188.0709 Tyrosine 3.56 6057 182.0816 uracil 3.01 1174 113.0352 URACIL 1.51 1174 113.0352 Urate 1.98 1175 169.0359 Uridine 5'-diphosphate 0.9 6031 405.0092 Uridine 5'-monophosphate 1.34 6030 325.0435 UROCANATE 2.13 736715 139.0504 Valine 1.18 6287 118.0868 vanillyl mandelate_R1 7.68 6931438 199.0602 vanillyl mandelate_R2 8.5 6931438 199.0601 METABOLITES_END #END