#METABOLOMICS WORKBENCH amitch_20150903_9891431_mwtab.txt DATATRACK_ID:356 STUDY_ID:ST000239 ANALYSIS_ID:AN000369 PROJECT_ID:PR000192 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Sexual antagonism in exuded non-volatile metabolites in C. purpureus PR:PROJECT_SUMMARY To study the mechanisms responsible for the evolution of sexual dimorphism by PR:PROJECT_SUMMARY sex differences in metabolite production. The PIs recently demonstrated that PR:PROJECT_SUMMARY mosses produce large numbers of volatile organic compounds (VOCs) that PR:PROJECT_SUMMARY attract microarthropods, and that the presence of these insects increases PR:PROJECT_SUMMARY rates (ie, a previously unknown fertilization syndrome). Male mosses produce PR:PROJECT_SUMMARY fewer VOCs, suggesting that VOC production may be costly. Collectively, these PR:PROJECT_SUMMARY suggest that alleles controlling VOC production may experience ongoing sexual PR:PROJECT_SUMMARY Here the PIs propose to generate pilot data to rigorously establish a link PR:PROJECT_SUMMARY dimorphisms in metabolite profile and its underlying genetic bases in the moss PR:PROJECT_SUMMARY purpureus and related species. PR:INSTITUTE UF and PSU PR:DEPARTMENT Biology PR:LAST_NAME McDaniel PR:FIRST_NAME Stuart PR:ADDRESS - PR:EMAIL stuartmcdaniel@ufl.edu PR:PHONE - PR:FUNDING_SOURCE Southeastern Center for Integrated Metabolomics (SECIM) pilot and feasibility PR:FUNDING_SOURCE NIH U24 DK097209 #STUDY ST:STUDY_TITLE Sexual antagonism in exuded non-volatile metabolites in C. purpureus ST:STUDY_TYPE male - female ST:STUDY_SUMMARY The experimental approach seeks to test for sexual dimorphism in exuded ST:STUDY_SUMMARY metabolites in C. purpureus. The proposed research is creative and original ST:STUDY_SUMMARY in its inter-disciplinary approach and its use of a biochemically tractable ST:STUDY_SUMMARY to develop a much-needed link between natural selection for sexual dimorphism ST:STUDY_SUMMARY the molecular targets of that selection pressure. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LAST_NAME McDaniel ST:FIRST_NAME Stuart ST:ADDRESS - ST:EMAIL stuartmcdaniel@ufl.edu ST:PHONE - ST:TOTAL_SUBJECTS 20 #SUBJECT SU:SUBJECT_TYPE moss protonema SU:SUBJECT_SPECIES Ceratodon purpureus SU:TAXONOMY_ID 3225 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - B150f Gender:Female SUBJECT_SAMPLE_FACTORS - E270f Gender:Female SUBJECT_SAMPLE_FACTORS - F140f Gender:Female SUBJECT_SAMPLE_FACTORS - G150f Gender:Female SUBJECT_SAMPLE_FACTORS - H140f Gender:Female SUBJECT_SAMPLE_FACTORS - I180f Gender:Female SUBJECT_SAMPLE_FACTORS - L100f Gender:Female SUBJECT_SAMPLE_FACTORS - M280f Gender:Female SUBJECT_SAMPLE_FACTORS - N170f Gender:Female SUBJECT_SAMPLE_FACTORS - O120f Gender:Female SUBJECT_SAMPLE_FACTORS - B190m Gender:Male SUBJECT_SAMPLE_FACTORS - E280m Gender:Male SUBJECT_SAMPLE_FACTORS - F110m Gender:Male SUBJECT_SAMPLE_FACTORS - G100m Gender:Male SUBJECT_SAMPLE_FACTORS - H150m Gender:Male SUBJECT_SAMPLE_FACTORS - I190m Gender:Male SUBJECT_SAMPLE_FACTORS - L120m Gender:Male SUBJECT_SAMPLE_FACTORS - M270m Gender:Male SUBJECT_SAMPLE_FACTORS - N110m Gender:Male SUBJECT_SAMPLE_FACTORS - O110m Gender:Male #COLLECTION CO:COLLECTION_SUMMARY Flash frozen and lyophilzed CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY standard growth conditions - 6 day old protonema #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol.pdf CH:INTERNAL_STANDARD Appendix A - Internal Standard Prep GLCMS.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Garrett Lab AN:DETECTOR_TYPE Orbitrap #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 B150f E270f F140f G150f H140f I180f L100f M280f N170f O120f B190m E280m F110m G100m H150m L120m M270m N110m O110m Factors Gender:Female Gender:Female Gender:Female Gender:Female Gender:Female Gender:Female Gender:Female Gender:Female Gender:Female Gender:Female Gender:Male Gender:Male Gender:Male Gender:Male Gender:Male Gender:Male Gender:Male Gender:Male Gender:Male 2-AMINOPHENOL 399000.0000 337000.0000 179000.0000 289000.0000 157000.0000 269000.0000 210000.0000 164000.0000 383000.0000 241000.0000 233000.0000 246000.0000 464000.0000 242000.0000 316000.0000 191000.0000 185000.0000 182000.0000 341000.0000 3-HYDROXY-3-METHYLGLUTARATE 328000.0000 20700000.0000 36000000.0000 695000.0000 99000.0000 474000.0000 308000.0000 240000.0000 432000.0000 279000.0000 400000.0000 30200000.0000 42900000.0000 496000.0000 350000.0000 8760000.0000 718000.0000 332000.0000 440000.0000 4-AMINOBUTANOATE 433000000.0000 271000000.0000 109000000.0000 297000000.0000 215000000.0000 183000000.0000 112000000.0000 38200000.0000 312000000.0000 141000000.0000 180000000.0000 154000000.0000 128000000.0000 185000000.0000 233000000.0000 55700000.0000 68000000.0000 131000000.0000 81800000.0000 4-GUANIDINOBUTANOATE 2730000.0000 3230000.0000 2480000.0000 3520000.0000 1830000.0000 3340000.0000 2360000.0000 1670000.0000 3420000.0000 2810000.0000 3730000.0000 2380000.0000 3910000.0000 4350000.0000 14300000.0000 2660000.0000 2640000.0000 4240000.0000 3010000.0000 4-HYDROXY-L-PHENYLGLYCINE 180000.0000 196000.0000 146000.0000 288000.0000 161000.0000 216000.0000 180000.0000 291000.0000 385000.0000 265000.0000 268000.0000 155000.0000 200000.0000 381000.0000 174000.0000 242000.0000 200000.0000 208000.0000 200000.0000 4-HYDROXYPROLINE 763000.0000 1020000.0000 1370000.0000 741000.0000 597000.0000 883000.0000 929000.0000 748000.0000 508000.0000 681000.0000 835000.0000 1170000.0000 911000.0000 1480000.0000 613000.0000 761000.0000 704000.0000 499000.0000 395000.0000 5-METHYLCYTOSINE HYDROCLORIDE 326000.0000 300000.0000 403000.0000 707000.0000 470000.0000 1510000.0000 777000.0000 433000.0000 1390000.0000 978000.0000 799000.0000 287000.0000 928000.0000 511000.0000 1350000.0000 1240000.0000 426000.0000 593000.0000 1340000.0000 6-DEOXY-HEXOSE 80900.0000 96900.0000 172000.0000 101000.0000 137000.0000 198000.0000 224000.0000 190000.0000 115000.0000 167000.0000 200000.0000 104000.0000 261000.0000 230000.0000 182000.0000 166000.0000 194000.0000 145000.0000 116000.0000 ADENINE 16900000.0000 22300000.0000 4890000.0000 16700000.0000 4120000.0000 4580000.0000 6260000.0000 3940000.0000 12300000.0000 4080000.0000 8630000.0000 10300000.0000 7730000.0000 6890000.0000 4870000.0000 4630000.0000 4780000.0000 3640000.0000 4000000.0000 ADENOSINE 5^-MONOPHOSPHATE 4670000.0000 5280000.0000 2950000.0000 4410000.0000 2800000.0000 2180000.0000 5190000.0000 2660000.0000 4740000.0000 3390000.0000 6860000.0000 1410000.0000 3300000.0000 5890000.0000 2550000.0000 4390000.0000 4210000.0000 4920000.0000 2550000.0000 ALANINE/SARCOSINE 159000000.0000 132000000.0000 104000000.0000 168000000.0000 105000000.0000 107000000.0000 158000000.0000 71600000.0000 91400000.0000 105000000.0000 154000000.0000 107000000.0000 99300000.0000 132000000.0000 111000000.0000 143000000.0000 85000000.0000 67200000.0000 85700000.0000 ALDO/KETO-HEXOSE 796000.0000 859000.0000 682000.0000 1450000.0000 1370000.0000 1280000.0000 6830000.0000 3170000.0000 2000000.0000 2020000.0000 1260000.0000 903000.0000 545000.0000 613000.0000 815000.0000 1300000.0000 1150000.0000 941000.0000 590000.0000 ALLANTOIN 36800000.0000 38100000.0000 50800000.0000 45300000.0000 29700000.0000 55800000.0000 51600000.0000 43000000.0000 33900000.0000 51000000.0000 66800000.0000 57000000.0000 35700000.0000 27300000.0000 30600000.0000 64400000.0000 47800000.0000 39200000.0000 35600000.0000 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 2990000.0000 5030000.0000 8660000.0000 3280000.0000 6130000.0000 8660000.0000 3780000.0000 5360000.0000 1980000.0000 12500000.0000 13700000.0000 2350000.0000 5880000.0000 13600000.0000 1480000.0000 2040000.0000 2460000.0000 1290000.0000 1780000.0000 ASPARTATE 208000000.0000 170000000.0000 129000000.0000 160000000.0000 120000000.0000 110000000.0000 99800000.0000 92800000.0000 145000000.0000 132000000.0000 131000000.0000 149000000.0000 106000000.0000 144000000.0000 122000000.0000 110000000.0000 143000000.0000 104000000.0000 111000000.0000 Caffeine-D3 10200000.0000 8620000.0000 9920000.0000 9260000.0000 8680000.0000 9070000.0000 8890000.0000 10000000.0000 9060000.0000 8720000.0000 7950000.0000 6940000.0000 8230000.0000 8220000.0000 9710000.0000 10200000.0000 7820000.0000 9150000.0000 9840000.0000 CITRAMALATE 994000.0000 1260000.0000 786000.0000 1570000.0000 466000.0000 1140000.0000 1540000.0000 382000.0000 1360000.0000 1840000.0000 2060000.0000 794000.0000 1160000.0000 1390000.0000 777000.0000 1240000.0000 1170000.0000 1870000.0000 1060000.0000 CITRATE 27900000.0000 36700000.0000 30200000.0000 49600000.0000 16400000.0000 61400000.0000 54800000.0000 6010000.0000 36800000.0000 43700000.0000 43200000.0000 49000000.0000 42400000.0000 97200000.0000 59400000.0000 50100000.0000 52300000.0000 37400000.0000 33200000.0000 CYTIDINE 492000.0000 1740000.0000 422000.0000 872000.0000 392000.0000 394000.0000 472000.0000 274000.0000 762000.0000 538000.0000 1140000.0000 448000.0000 364000.0000 418000.0000 499000.0000 687000.0000 424000.0000 397000.0000 239000.0000 CYTOSINE 7360000.0000 5390000.0000 8200000.0000 4630000.0000 5170000.0000 7140000.0000 7480000.0000 3700000.0000 7300000.0000 5540000.0000 12500000.0000 4280000.0000 8490000.0000 2390000.0000 7190000.0000 7840000.0000 4690000.0000 6240000.0000 5490000.0000 D-PANTOTHENIC ACID 94800.0000 80200.0000 78300.0000 62000.0000 77000.0000 114000.0000 33800.0000 52400.0000 54800.0000 50000.0000 198000.0000 27900.0000 32700.0000 39800.0000 59900.0000 33700.0000 26800.0000 28500.0000 23700.0000 GLUTARATE 56600.0000 929000.0000 382000.0000 250000.0000 11600.0000 27800.0000 25600.0000 30700.0000 33700.0000 21600.0000 67500.0000 566000.0000 679000.0000 26400.0000 14000.0000 45000.0000 18500.0000 11200.0000 8960.0000 guanine 891000.0000 551000.0000 354000.0000 525000.0000 416000.0000 619000.0000 346000.0000 751000.0000 463000.0000 467000.0000 431000.0000 311000.0000 435000.0000 225000.0000 708000.0000 328000.0000 591000.0000 206000.0000 425000.0000 GUANOSINE 5^-MONOPHOSPHATE 777000.0000 668000.0000 526000.0000 694000.0000 356000.0000 446000.0000 637000.0000 467000.0000 586000.0000 378000.0000 770000.0000 354000.0000 503000.0000 1210000.0000 417000.0000 597000.0000 658000.0000 777000.0000 450000.0000 HEXOSE-DISACCHARIDE 13300000.0000 11200000.0000 11600000.0000 16800000.0000 11300000.0000 14100000.0000 10900000.0000 16200000.0000 21300000.0000 16600000.0000 15900000.0000 10800000.0000 12700000.0000 20000000.0000 10800000.0000 14000000.0000 11300000.0000 16200000.0000 20100000.0000 HYPOXANTHINE 31600000.0000 581000.0000 177000.0000 3240000.0000 246000.0000 954000.0000 1110000.0000 130000.0000 82700.0000 416000.0000 19700000.0000 322000.0000 431000.0000 145000.0000 456000.0000 1550000.0000 289000.0000 741000.0000 715000.0000 L-ARGININE 227000000.0000 205000000.0000 142000000.0000 205000000.0000 161000000.0000 140000000.0000 89400000.0000 123000000.0000 125000000.0000 111000000.0000 95300000.0000 285000000.0000 226000000.0000 82100000.0000 65900000.0000 64800000.0000 68600000.0000 60700000.0000 97500000.0000 L-ASPARAGINE 80100000.0000 65000000.0000 93500000.0000 59600000.0000 54400000.0000 41000000.0000 61900000.0000 31600000.0000 49400000.0000 47900000.0000 31800000.0000 74200000.0000 60400000.0000 42700000.0000 44700000.0000 38900000.0000 32700000.0000 26700000.0000 36100000.0000 L-CARNITINE 280000.0000 197000.0000 101000.0000 173000.0000 78100.0000 378000.0000 122000.0000 78600.0000 282000.0000 98200.0000 157000.0000 269000.0000 141000.0000 155000.0000 127000.0000 123000.0000 77200.0000 365000.0000 79600.0000 L-GLUTAMIC ACID 1010000000.0000 1080000000.0000 818000000.0000 930000000.0000 774000000.0000 956000000.0000 663000000.0000 589000000.0000 1110000000.0000 722000000.0000 757000000.0000 735000000.0000 661000000.0000 1220000000.0000 557000000.0000 548000000.0000 784000000.0000 656000000.0000 877000000.0000 L-GLUTAMINE 1150000000.0000 1140000000.0000 978000000.0000 1080000000.0000 1060000000.0000 1070000000.0000 1190000000.0000 1030000000.0000 1020000000.0000 1020000000.0000 1400000000.0000 954000000.0000 1190000000.0000 937000000.0000 1060000000.0000 1140000000.0000 955000000.0000 1160000000.0000 1000000000.0000 L-HISTIDINE 19700000.0000 28800000.0000 30200000.0000 22600000.0000 21900000.0000 15500000.0000 20200000.0000 14900000.0000 15600000.0000 16100000.0000 23700000.0000 29500000.0000 23500000.0000 24700000.0000 17300000.0000 19100000.0000 19000000.0000 15300000.0000 20300000.0000 L-Isoleucine 131000000.0000 191000000.0000 147000000.0000 164000000.0000 65700000.0000 108000000.0000 139000000.0000 55200000.0000 150000000.0000 82500000.0000 139000000.0000 145000000.0000 174000000.0000 99400000.0000 180000000.0000 86900000.0000 56400000.0000 65800000.0000 54300000.0000 LL-2_6-DIAMINOHEPTANEDIOATE 12300000.0000 14500000.0000 17000000.0000 14200000.0000 10100000.0000 8680000.0000 8080000.0000 4710000.0000 6700000.0000 9030000.0000 13600000.0000 18200000.0000 20300000.0000 10100000.0000 8910000.0000 5290000.0000 4700000.0000 7680000.0000 7930000.0000 L-METHIONINE 8160000.0000 9420000.0000 8310000.0000 6660000.0000 6360000.0000 10700000.0000 8360000.0000 5860000.0000 11100000.0000 11600000.0000 10000000.0000 7500000.0000 10400000.0000 5420000.0000 16200000.0000 6580000.0000 6750000.0000 4930000.0000 6160000.0000 L-PIPECOLIC ACID 4820000.0000 4540000.0000 4650000.0000 3010000.0000 2420000.0000 4510000.0000 3070000.0000 3700000.0000 4090000.0000 3300000.0000 3920000.0000 2300000.0000 6710000.0000 2130000.0000 2680000.0000 4070000.0000 3250000.0000 2760000.0000 2810000.0000 L-PROLINE 213000000.0000 157000000.0000 118000000.0000 140000000.0000 73700000.0000 85000000.0000 114000000.0000 42600000.0000 99300000.0000 64700000.0000 174000000.0000 155000000.0000 115000000.0000 97400000.0000 91800000.0000 52600000.0000 51800000.0000 66500000.0000 40700000.0000 L-SERINE 102000000.0000 101000000.0000 72900000.0000 71100000.0000 77400000.0000 89300000.0000 73300000.0000 85100000.0000 76400000.0000 97900000.0000 57900000.0000 65200000.0000 53500000.0000 114000000.0000 50000000.0000 93900000.0000 80500000.0000 79200000.0000 93000000.0000 L-TYROSINE 34100000.0000 36400000.0000 27100000.0000 37900000.0000 22600000.0000 18200000.0000 25000000.0000 12500000.0000 36800000.0000 13800000.0000 25700000.0000 32400000.0000 33700000.0000 27400000.0000 35200000.0000 14400000.0000 9430000.0000 11100000.0000 13300000.0000 L-VALINE 89600000.0000 104000000.0000 83700000.0000 115000000.0000 50000000.0000 93300000.0000 121000000.0000 38700000.0000 98900000.0000 88600000.0000 155000000.0000 103000000.0000 119000000.0000 87500000.0000 102000000.0000 95000000.0000 65700000.0000 65800000.0000 64800000.0000 METHYL BETA-D-GALACTOSIDE 4660000.0000 5420000.0000 2440000.0000 10200000.0000 6400000.0000 12000000.0000 4740000.0000 16400000.0000 12100000.0000 15600000.0000 15200000.0000 5670000.0000 2220000.0000 4390000.0000 3590000.0000 10200000.0000 12000000.0000 5350000.0000 2200000.0000 N-ACETYL-DL-GLUTAMIC ACID 875000.0000 707000.0000 552000.0000 885000.0000 299000.0000 499000.0000 600000.0000 424000.0000 595000.0000 579000.0000 849000.0000 394000.0000 549000.0000 1030000.0000 476000.0000 534000.0000 589000.0000 663000.0000 457000.0000 NEPSILON_NEPSILON_NEPSILON-TRIMETHYLLYSINE 239000000.0000 61500000.0000 51600000.0000 314000000.0000 109000000.0000 137000000.0000 67100000.0000 151000000.0000 768000000.0000 281000000.0000 328000000.0000 79200000.0000 62300000.0000 400000000.0000 96500000.0000 62900000.0000 192000000.0000 138000000.0000 175000000.0000 NICOTINAMIDE 2480000.0000 777000.0000 523000.0000 623000.0000 332000.0000 621000.0000 976000.0000 1290000.0000 2140000.0000 620000.0000 2290000.0000 1440000.0000 3650000.0000 460000.0000 455000.0000 746000.0000 864000.0000 514000.0000 1480000.0000 ORNITHINE 905000.0000 1200000.0000 1970000.0000 933000.0000 903000.0000 1040000.0000 1080000.0000 811000.0000 852000.0000 829000.0000 1480000.0000 949000.0000 2180000.0000 1080000.0000 872000.0000 589000.0000 2050000.0000 768000.0000 481000.0000 PHENETHYLAMINE 1560000.0000 1050000.0000 553000.0000 1650000.0000 708000.0000 513000.0000 739000.0000 655000.0000 814000.0000 2410000.0000 1090000.0000 763000.0000 956000.0000 684000.0000 781000.0000 672000.0000 793000.0000 708000.0000 1530000.0000 Phenylalanine 165000000.0000 233000000.0000 172000000.0000 172000000.0000 56900000.0000 113000000.0000 124000000.0000 46600000.0000 208000000.0000 74100000.0000 103000000.0000 167000000.0000 235000000.0000 90800000.0000 140000000.0000 82300000.0000 50100000.0000 51500000.0000 64700000.0000 Phenylalanine-HCOOH 49000000.0000 73900000.0000 50600000.0000 55800000.0000 17800000.0000 33100000.0000 38500000.0000 13400000.0000 64400000.0000 23000000.0000 33700000.0000 52900000.0000 73700000.0000 28300000.0000 45400000.0000 23100000.0000 15700000.0000 14900000.0000 18600000.0000 PHOSPHOCHOLINE 139000000.0000 144000000.0000 113000000.0000 92200000.0000 74400000.0000 116000000.0000 156000000.0000 62700000.0000 31400000.0000 42600000.0000 132000000.0000 120000000.0000 113000000.0000 157000000.0000 63000000.0000 163000000.0000 111000000.0000 61400000.0000 46800000.0000 PICOLINIC ACID 7570000.0000 15800000.0000 13100000.0000 25100000.0000 13300000.0000 23300000.0000 6640000.0000 6150000.0000 22800000.0000 16000000.0000 9340000.0000 12400000.0000 17800000.0000 25200000.0000 17700000.0000 4970000.0000 2540000.0000 18000000.0000 16500000.0000 PYRIDOXAL 805000.0000 1260000.0000 1140000.0000 960000.0000 495000.0000 1300000.0000 1240000.0000 561000.0000 1090000.0000 1230000.0000 1770000.0000 1090000.0000 989000.0000 806000.0000 815000.0000 1070000.0000 935000.0000 850000.0000 439000.0000 PYRIDOXAL 5^-PHOSPHATE 514000.0000 277000.0000 824000.0000 626000.0000 554000.0000 977000.0000 654000.0000 692000.0000 852000.0000 1180000.0000 1010000.0000 430000.0000 890000.0000 1210000.0000 728000.0000 750000.0000 518000.0000 910000.0000 1340000.0000 PYRIDOXINE 103000.0000 469000.0000 383000.0000 106000.0000 61000.0000 78000.0000 218000.0000 23300.0000 164000.0000 96200.0000 127000.0000 317000.0000 190000.0000 95100.0000 263000.0000 58700.0000 24100.0000 88600.0000 108000.0000 (R)-MALATE 6770000.0000 6950000.0000 9170000.0000 8630000.0000 6690000.0000 13700000.0000 12400000.0000 3140000.0000 8040000.0000 13200000.0000 12500000.0000 9930000.0000 12000000.0000 11800000.0000 11100000.0000 10800000.0000 13600000.0000 8120000.0000 8430000.0000 S-(5^-ADENOSYL)-L-METHIONINE 4130000.0000 3760000.0000 3080000.0000 2630000.0000 2020000.0000 3260000.0000 3530000.0000 2430000.0000 2430000.0000 2630000.0000 2920000.0000 2670000.0000 2700000.0000 2450000.0000 2140000.0000 2470000.0000 2290000.0000 1370000.0000 2050000.0000 S-CARBOXYMETHYL-L-CYSTEINE 1610000.0000 1450000.0000 1610000.0000 994000.0000 1010000.0000 995000.0000 2860000.0000 848000.0000 1130000.0000 342000.0000 1680000.0000 1060000.0000 1280000.0000 865000.0000 1310000.0000 2060000.0000 1170000.0000 1490000.0000 278000.0000 SN-GLYCEROL 3-PHOSPHATE 3330000.0000 831000.0000 1890000.0000 3820000.0000 766000.0000 2110000.0000 1800000.0000 3860000.0000 654000.0000 2630000.0000 5100000.0000 2230000.0000 2820000.0000 3160000.0000 1890000.0000 4900000.0000 1600000.0000 7260000.0000 4120000.0000 THREONINE/HOMOSERINE 165000000.0000 162000000.0000 130000000.0000 156000000.0000 109000000.0000 143000000.0000 113000000.0000 122000000.0000 145000000.0000 124000000.0000 144000000.0000 159000000.0000 129000000.0000 210000000.0000 114000000.0000 139000000.0000 145000000.0000 133000000.0000 128000000.0000 Tryptophan 43600000.0000 66400000.0000 78200000.0000 69700000.0000 28200000.0000 37000000.0000 53200000.0000 15900000.0000 70100000.0000 18600000.0000 47700000.0000 64800000.0000 92200000.0000 40500000.0000 45200000.0000 21400000.0000 17500000.0000 24500000.0000 27700000.0000 Tryptophan-2_3_3-D3 84100000.0000 77700000.0000 87000000.0000 80000000.0000 72800000.0000 75200000.0000 73800000.0000 74800000.0000 74800000.0000 70800000.0000 69000000.0000 60200000.0000 67500000.0000 72300000.0000 78900000.0000 82000000.0000 65000000.0000 71600000.0000 83500000.0000 Tryptophan-2_3_3-D3-NH3 44200000.0000 40500000.0000 43300000.0000 43100000.0000 38100000.0000 38200000.0000 38900000.0000 38400000.0000 37600000.0000 38500000.0000 36900000.0000 31700000.0000 36400000.0000 37400000.0000 42200000.0000 40700000.0000 34200000.0000 36400000.0000 41800000.0000 Tryptophan-NH3 25900000.0000 38600000.0000 42800000.0000 41900000.0000 16600000.0000 20700000.0000 31100000.0000 8710000.0000 38000000.0000 11100000.0000 29100000.0000 36600000.0000 56200000.0000 22400000.0000 26400000.0000 11500000.0000 10100000.0000 13400000.0000 14800000.0000 URATE 266000.0000 177000.0000 114000.0000 208000.0000 72900.0000 186000.0000 175000.0000 54500.0000 179000.0000 187000.0000 634000.0000 83600.0000 138000.0000 94800.0000 61400.0000 158000.0000 128000.0000 168000.0000 122000.0000 URIDINE-5-MONOPHOSPHATE 1170000.0000 1280000.0000 510000.0000 1160000.0000 403000.0000 530000.0000 865000.0000 472000.0000 723000.0000 475000.0000 858000.0000 500000.0000 498000.0000 831000.0000 379000.0000 557000.0000 641000.0000 673000.0000 343000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 2-AMINOPHENOL 1.87 UFLORIDA_MS_RI 491 UFLORIDA_FEATURE 3-HYDROXY-3-METHYLGLUTARATE 3.01 UFLORIDA_MS_RI 1662 UFLORIDA_FEATURE 4-AMINOBUTANOATE 0.86 UFLORIDA_MS_RI 119 UFLORIDA_FEATURE 4-GUANIDINOBUTANOATE 1.66 UFLORIDA_MS_RI 500 UFLORIDA_FEATURE 4-HYDROXY-L-PHENYLGLYCINE 0.95 UFLORIDA_MS_RI 36143 UFLORIDA_FEATURE 4-HYDROXYPROLINE 0.77 UFLORIDA_MS_RI 5810 UFLORIDA_FEATURE 5-METHYLCYTOSINE HYDROCLORIDE 1.14 UFLORIDA_MS_RI 65040 UFLORIDA_FEATURE 6-DEOXY-HEXOSE 1.07 UFLORIDA_MS_RI 840 UFLORIDA_FEATURE ADENINE 1.57 UFLORIDA_MS_RI 190 UFLORIDA_FEATURE ADENOSINE 5'-MONOPHOSPHATE 1.67 UFLORIDA_MS_RI 6083 UFLORIDA_FEATURE ALANINE/SARCOSINE 0.72 UFLORIDA_MS_RI UFLORIDA_FEATURE ALDO/KETO-HEXOSE 0.76 UFLORIDA_MS_RI UFLORIDA_FEATURE ALLANTOIN 0.80 UFLORIDA_MS_RI 204 UFLORIDA_FEATURE ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.96 UFLORIDA_MS_RI UFLORIDA_FEATURE ASPARTATE 0.72 UFLORIDA_MS_RI 5960 UFLORIDA_FEATURE Caffeine-D3 6.74 UFLORIDA_MS_RI 13001298 UFLORIDA_FEATURE CITRAMALATE 2.23 UFLORIDA_MS_RI 1081 UFLORIDA_FEATURE CITRATE 1.92 UFLORIDA_MS_RI 311 UFLORIDA_FEATURE CYTIDINE 1.68 UFLORIDA_MS_RI 6175 UFLORIDA_FEATURE CYTOSINE 0.81 UFLORIDA_MS_RI 597 UFLORIDA_FEATURE D-PANTOTHENIC ACID 5.94 UFLORIDA_MS_RI 6613 UFLORIDA_FEATURE GLUTARATE 4.66 UFLORIDA_MS_RI 743 UFLORIDA_FEATURE guanine 174.0386 UFLORIDA_FEATURE GUANOSINE 5'-MONOPHOSPHATE 1.95 UFLORIDA_MS_RI 6804 UFLORIDA_FEATURE HEXOSE-DISACCHARIDE 0.91 UFLORIDA_MS_RI UFLORIDA_FEATURE HYPOXANTHINE 2.05 UFLORIDA_MS_RI 790 UFLORIDA_FEATURE L-ARGININE 0.78 UFLORIDA_MS_RI 6322 UFLORIDA_FEATURE L-ASPARAGINE 0.79 UFLORIDA_MS_RI 6267 UFLORIDA_FEATURE L-CARNITINE 1.03 UFLORIDA_MS_RI 10917 UFLORIDA_FEATURE L-GLUTAMIC ACID 0.75 UFLORIDA_MS_RI 33032 UFLORIDA_FEATURE L-GLUTAMINE 0.79 UFLORIDA_MS_RI 5961 UFLORIDA_FEATURE L-HISTIDINE 0.78 UFLORIDA_MS_RI 6274 UFLORIDA_FEATURE L-Isoleucine 2.45 UFLORIDA_MS_RI 6306 UFLORIDA_FEATURE LL-2,6-DIAMINOHEPTANEDIOATE 0.81 UFLORIDA_MS_RI 439283 UFLORIDA_FEATURE L-METHIONINE 1.51 UFLORIDA_MS_RI 6137 UFLORIDA_FEATURE L-PIPECOLIC ACID 1.20 UFLORIDA_MS_RI 439227 UFLORIDA_FEATURE L-PROLINE 0.82 UFLORIDA_MS_RI 145742 UFLORIDA_FEATURE L-SERINE 0.79 UFLORIDA_MS_RI 5951 UFLORIDA_FEATURE L-TYROSINE 3.36 UFLORIDA_MS_RI 6057 UFLORIDA_FEATURE L-VALINE 1.21 UFLORIDA_MS_RI 6287 UFLORIDA_FEATURE METHYL BETA-D-GALACTOSIDE 1.00 UFLORIDA_MS_RI 94214 UFLORIDA_FEATURE N-ACETYL-DL-GLUTAMIC ACID 2.24 UFLORIDA_MS_RI 185 UFLORIDA_FEATURE NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.79 UFLORIDA_MS_RI 440120 UFLORIDA_FEATURE NICOTINAMIDE 1.75 UFLORIDA_MS_RI 936 UFLORIDA_FEATURE ORNITHINE 0.81 UFLORIDA_MS_RI 6262 UFLORIDA_FEATURE PHENETHYLAMINE 6.79 UFLORIDA_MS_RI 1001 UFLORIDA_FEATURE Phenylalanine 5.57 UFLORIDA_MS_RI 6140 UFLORIDA_FEATURE Phenylalanine-HCOOH 5.57 UFLORIDA_MS_RI UFLORIDA_FEATURE PHOSPHOCHOLINE 0.8 UFLORIDA_MS_RI 1014 UFLORIDA_FEATURE PICOLINIC ACID 1.27 UFLORIDA_MS_RI 1018 UFLORIDA_FEATURE PYRIDOXAL 1.95 UFLORIDA_MS_RI 1050 UFLORIDA_FEATURE PYRIDOXAL 5'-PHOSPHATE 1.77 UFLORIDA_MS_RI 1051 UFLORIDA_FEATURE PYRIDOXINE 2.81 UFLORIDA_MS_RI 1054 UFLORIDA_FEATURE (R)-MALATE 1.13 UFLORIDA_MS_RI 92824 UFLORIDA_FEATURE S-(5'-ADENOSYL)-L-METHIONINE 0.80 UFLORIDA_MS_RI 34755 UFLORIDA_FEATURE S-CARBOXYMETHYL-L-CYSTEINE 0.82 UFLORIDA_MS_RI 193653 UFLORIDA_FEATURE SN-GLYCEROL 3-PHOSPHATE 0.74 UFLORIDA_MS_RI 439162 UFLORIDA_FEATURE THREONINE/HOMOSERINE 0.73 UFLORIDA_MS_RI UFLORIDA_FEATURE Tryptophan 6.45 UFLORIDA_MS_RI 6305 UFLORIDA_FEATURE Tryptophan-2,3,3-D3 6.44 UFLORIDA_MS_RI UFLORIDA_FEATURE Tryptophan-2,3,3-D3-NH3 6.44 UFLORIDA_MS_RI UFLORIDA_FEATURE Tryptophan-NH3 6.45 UFLORIDA_MS_RI UFLORIDA_FEATURE URATE 1.86 UFLORIDA_MS_RI 1175 UFLORIDA_FEATURE URIDINE-5-MONOPHOSPHATE 1.26 UFLORIDA_MS_RI 6030 UFLORIDA_FEATURE ADENOSINE 5^-MONOPHOSPHATE GUANOSINE 5^-MONOPHOSPHATE LL-2_6-DIAMINOHEPTANEDIOATE NEPSILON_NEPSILON_NEPSILON-TRIMETHYLLYSINE PYRIDOXAL 5^-PHOSPHATE S-(5^-ADENOSYL)-L-METHIONINE Tryptophan-2_3_3-D3 Tryptophan-2_3_3-D3-NH3 METABOLITES_END #END