#METABOLOMICS WORKBENCH amitch_20170113_094629 DATATRACK_ID:818 STUDY_ID:ST000572 ANALYSIS_ID:AN000882 PROJECT_ID:PR000420 VERSION 1 CREATED_ON March 16, 2017, 2:56 pm #PROJECT PR:PROJECT_TITLE Metabolomics of Shark Bay stromatolites PR:PROJECT_TYPE global metabolomics PR:PROJECT_SUMMARY screening two stromatolite forming mats for global profile of metabolites PR:INSTITUTE University of Florida PR:DEPARTMENT Microbiology and Cell Science PR:LABORATORY Jamie Foster PR:LAST_NAME Foster PR:FIRST_NAME Jamie PR:ADDRESS Space Life Science Lab, 505 Odyssey Way, Merritt Island, FL 32953 PR:EMAIL jfoster@ufl.edu PR:PHONE 321-525-1047 PR:FUNDING_SOURCE NASA Astrobiology grant project 117514 #STUDY ST:STUDY_TITLE Metabolomics of Shark Bay stromatolites ST:STUDY_TYPE comparison of two microbial mat types ST:STUDY_SUMMARY microbial mats were collected from Shark Bay, Western Australia and we want to ST:STUDY_SUMMARY compare two mat types from this site. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Jamie foster ST:LAST_NAME Foster ST:FIRST_NAME Jamie ST:ADDRESS Space Life Science Lab 505 Odyssey Way, merritt Island, FL 32953 ST:EMAIL jfoster@ufl.edu ST:PHONE 321-525-1047 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 30 ST:STUDY_COMMENTS 3 groups - three different microbial mat types 30 samples - 10 samples per group #SUBJECT SU:SUBJECT_TYPE bacterial microbial community SU:SUBJECT_SPECIES Mixed #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - SCM1 microbial community type:colloform stromatolite forming mat Sample Amount mg=189; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM2 microbial community type:colloform stromatolite forming mat Sample Amount mg=169; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM3 microbial community type:colloform stromatolite forming mat Sample Amount mg=180; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM4 microbial community type:colloform stromatolite forming mat Sample Amount mg=163; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM5 microbial community type:colloform stromatolite forming mat Sample Amount mg=138; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM6 microbial community type:colloform stromatolite forming mat Sample Amount mg=158; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM7 microbial community type:colloform stromatolite forming mat Sample Amount mg=128; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM8 microbial community type:colloform stromatolite forming mat Sample Amount mg=147; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM9 microbial community type:colloform stromatolite forming mat Sample Amount mg=128; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SCM10 microbial community type:colloform stromatolite forming mat Sample Amount mg=235; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM1 microbial community type:smooth stromatolite forming mat Sample Amount mg=225; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM2 microbial community type:smooth stromatolite forming mat Sample Amount mg=182; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM3 microbial community type:smooth stromatolite forming mat Sample Amount mg=135; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM4 microbial community type:smooth stromatolite forming mat Sample Amount mg=158; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM5 microbial community type:smooth stromatolite forming mat Sample Amount mg=151; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM6 microbial community type:smooth stromatolite forming mat Sample Amount mg=122; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM7 microbial community type:smooth stromatolite forming mat Sample Amount mg=160; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM8 microbial community type:smooth stromatolite forming mat Sample Amount mg=156; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM9 microbial community type:smooth stromatolite forming mat Sample Amount mg=124; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SSM10 microbial community type:smooth stromatolite forming mat Sample Amount mg=162; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM1 microbial community type:pustular stromatolite forming mat Sample Amount mg=148; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM2 microbial community type:pustular stromatolite forming mat Sample Amount mg=129; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM3 microbial community type:pustular stromatolite forming mat Sample Amount mg=107; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM4 microbial community type:pustular stromatolite forming mat Sample Amount mg=157; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM5 microbial community type:pustular stromatolite forming mat Sample Amount mg=152; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM6 microbial community type:pustular stromatolite forming mat Sample Amount mg=105; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM7 microbial community type:pustular stromatolite forming mat Sample Amount mg=128; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM8 microbial community type:pustular stromatolite forming mat Sample Amount mg=170; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM9 microbial community type:pustular stromatolite forming mat Sample Amount mg=130; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 SUBJECT_SAMPLE_FACTORS - SPM10 microbial community type:pustular stromatolite forming mat Sample Amount mg=203; Time=12PM; Site=Spaven site; Date Collected in field=4/11/2016 #COLLECTION CO:COLLECTION_SUMMARY field collected samples from Shark Bay, Australia CO:COLLECTION_PROTOCOL_FILENAME Shark Bay microbial mats CO:COLLECTION_PROTOCOL_COMMENTS collected using sterile scalpel and placed immediatelyl into RNAlater - frozen CO:COLLECTION_PROTOCOL_COMMENTS at -20C in field (2 weeks) - back in lab stored at -80C CO:SAMPLE_TYPE microbial community - biofilm CO:COLLECTION_LOCATION Hamelin Pool, Shark Bay Western Australia CO:COLLECTION_TIME 12PM CO:STORAGE_CONDITIONS RNALater CO:COLLECTION_VIALS nalgene container #TREATMENT TR:TREATMENT_SUMMARY no treatment; natural field collected samples #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol_plasma.pdf #CHROMATOGRAPHY 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) CH:METHODS_FILENAME Metabolomics_LCMSProtocol_plasma.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Garrett Lab AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol_plasma.pdf #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 SCM9 SCM4 SCM1 SCM3 SCM6 SCM2 SCM7 SCM8 SSM6 SSM2 SSM4 SSM5 SCM5 SSM3 SCM10 SPM2 SPM5 SSM8 SPM1 SSM7 SSM10 SPM4 SSM9 SPM6 SPM9 SPM7 SPM10 SPM8 SPM3 Factors microbial community type:colloform stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:colloform stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:smooth stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:pustular stromatolite forming mat microbial community type:pustular stromatolite forming mat 2,4-DIHYDROXYPTERIDINE 40300.00 26000.00 33800.00 47000.00 26100.00 40300.00 45200.00 35800.00 18700.00 23400.00 29100.00 22600.00 31900.00 28300.00 30400.00 20500.00 24800.00 18500.00 27300.00 22700.00 24600.00 25700.00 22900.00 25200.00 26800.00 22800.00 26300.00 33500.00 25400.00 3-(2-HYDROXYPHENYL)PROPANOATE 51400.00 48500.00 76100.00 61900.00 53300.00 59400.00 52600.00 47000.00 33100.00 38900.00 42100.00 38800.00 59300.00 42900.00 52000.00 28700.00 45900.00 40700.00 35300.00 35500.00 44400.00 40100.00 43700.00 37600.00 33100.00 39400.00 39300.00 43500.00 34200.00 3-Aminosalicylic acid 21100.00 23700.00 24500.00 24700.00 27200.00 25000.00 22500.00 17700.00 22400.00 20500.00 27000.00 28200.00 30700.00 28400.00 24400.00 30500.00 31700.00 20000.00 27500.00 17700.00 23300.00 33500.00 22900.00 23600.00 22700.00 22200.00 21900.00 22200.00 29900.00 3-Hydroxydecanoic acid 3770000.00 2210000.00 3170000.00 2860000.00 2310000.00 1920000.00 4050000.00 1910000.00 2390000.00 1640000.00 2760000.00 3200000.00 2280000.00 2680000.00 3530000.00 1450000.00 1770000.00 3360000.00 1890000.00 2900000.00 2720000.00 1490000.00 1960000.00 1380000.00 1690000.00 1620000.00 1570000.00 2060000.00 1860000.00 3-methyladipic acid 480000.00 601000.00 498000.00 806000.00 596000.00 860000.00 715000.00 604000.00 388000.00 431000.00 504000.00 391000.00 586000.00 486000.00 431000.00 326000.00 472000.00 409000.00 442000.00 378000.00 378000.00 417000.00 389000.00 461000.00 466000.00 499000.00 413000.00 476000.00 351000.00 3-SULFINO-L-ALANINE 263000.00 216000.00 233000.00 354000.00 272000.00 259000.00 389000.00 245000.00 329000.00 298000.00 343000.00 257000.00 254000.00 307000.00 250000.00 261000.00 258000.00 255000.00 285000.00 339000.00 306000.00 289000.00 237000.00 246000.00 252000.00 269000.00 231000.00 312000.00 221000.00 3-tert-Butyladipic acid 1330000.00 1190000.00 1220000.00 1570000.00 1450000.00 1420000.00 1460000.00 1120000.00 945000.00 1050000.00 1220000.00 1080000.00 1500000.00 1180000.00 1240000.00 793000.00 1210000.00 852000.00 1130000.00 874000.00 1180000.00 1080000.00 1120000.00 1190000.00 1040000.00 948000.00 1090000.00 1270000.00 1050000.00 4-HYDROXYBENZALDEHYDE 152000.00 158000.00 137000.00 197000.00 182000.00 302000.00 161000.00 165000.00 145000.00 145000.00 140000.00 149000.00 203000.00 171000.00 134000.00 145000.00 134000.00 140000.00 164000.00 139000.00 130000.00 134000.00 137000.00 140000.00 142000.00 139000.00 130000.00 146000.00 143000.00 4-oxoproline 1880000.00 1780000.00 2190000.00 2660000.00 2130000.00 2160000.00 2810000.00 2010000.00 1690000.00 2010000.00 1960000.00 1800000.00 2200000.00 2030000.00 1800000.00 1290000.00 1640000.00 1540000.00 1610000.00 1710000.00 1940000.00 1710000.00 2060000.00 1690000.00 1420000.00 1400000.00 1380000.00 1560000.00 1440000.00 6-Hydroxycaproic acid 148000.00 165000.00 190000.00 171000.00 159000.00 165000.00 153000.00 157000.00 124000.00 125000.00 125000.00 120000.00 162000.00 118000.00 167000.00 96200.00 94900.00 125000.00 110000.00 134000.00 126000.00 105000.00 123000.00 104000.00 131000.00 91300.00 99500.00 99300.00 101000.00 ADENINE 473000.00 295000.00 463000.00 468000.00 353000.00 431000.00 363000.00 301000.00 474000.00 425000.00 600000.00 581000.00 432000.00 673000.00 460000.00 184000.00 307000.00 667000.00 146000.00 585000.00 634000.00 157000.00 408000.00 201000.00 223000.00 166000.00 188000.00 315000.00 303000.00 ALDOPENTOSE 229000.00 198000.00 196000.00 309000.00 269000.00 246000.00 251000.00 213000.00 192000.00 232000.00 238000.00 194000.00 254000.00 288000.00 264000.00 94600.00 112000.00 173000.00 107000.00 214000.00 249000.00 131000.00 250000.00 157000.00 189000.00 136000.00 120000.00 156000.00 135000.00 ANTHRANILATE 97400.00 44000.00 69500.00 51900.00 50500.00 40800.00 85700.00 39500.00 47300.00 58800.00 80500.00 45400.00 40200.00 61500.00 50400.00 57200.00 59800.00 85600.00 199000.00 66400.00 61500.00 47600.00 44700.00 35400.00 23600.00 31600.00 28800.00 44000.00 58400.00 ASPARTATE 1960000.00 1730000.00 2050000.00 1840000.00 1720000.00 1630000.00 1760000.00 1390000.00 1800000.00 2200000.00 1680000.00 2280000.00 1700000.00 1500000.00 1600000.00 2290000.00 1810000.00 1640000.00 1640000.00 2130000.00 1670000.00 2140000.00 1620000.00 1900000.00 1750000.00 2080000.00 2030000.00 1930000.00 2000000.00 BOC-L-Tyrosine_R1 94600000.00 91300000.00 92700000.00 89700000.00 89500000.00 86500000.00 88700000.00 92500000.00 90900000.00 93400000.00 89700000.00 90700000.00 88400000.00 92500000.00 92300000.00 94700000.00 88700000.00 100000000.00 97300000.00 94400000.00 92200000.00 93400000.00 90400000.00 94900000.00 91700000.00 87800000.00 89500000.00 87500000.00 89500000.00 BOC-L-Tyrosine_R2 82300000.00 81500000.00 79300000.00 78200000.00 77300000.00 74200000.00 78900000.00 79600000.00 80200000.00 81700000.00 79400000.00 80600000.00 75300000.00 80400000.00 82700000.00 81600000.00 76700000.00 85500000.00 85000000.00 81900000.00 80300000.00 82400000.00 78300000.00 83500000.00 79600000.00 78000000.00 79200000.00 77900000.00 80800000.00 C6H12O6-HEXOSE/KETOSE/INOSITOL 371000.00 355000.00 335000.00 437000.00 345000.00 408000.00 409000.00 412000.00 320000.00 459000.00 385000.00 334000.00 392000.00 482000.00 331000.00 697000.00 592000.00 282000.00 849000.00 372000.00 425000.00 1050000.00 423000.00 888000.00 915000.00 794000.00 618000.00 885000.00 733000.00 CITRATE 117000000.00 121000000.00 118000000.00 132000000.00 130000000.00 135000000.00 120000000.00 119000000.00 153000000.00 142000000.00 149000000.00 159000000.00 133000000.00 147000000.00 119000000.00 223000000.00 198000000.00 163000000.00 171000000.00 176000000.00 165000000.00 226000000.00 144000000.00 229000000.00 167000000.00 198000000.00 223000000.00 211000000.00 198000000.00 CITRIC ACID-13C6 2530000.00 962000.00 1010000.00 1300000.00 1670000.00 4090000.00 1260000.00 872000.00 1140000.00 1020000.00 965000.00 1460000.00 2040000.00 632000.00 893000.00 4000000.00 1910000.00 3030000.00 1270000.00 7510000.00 1590000.00 7330000.00 2020000.00 3140000.00 1330000.00 1910000.00 3560000.00 5040000.00 2640000.00 DEOXYURIDINE 143000.00 97900.00 114000.00 126000.00 96900.00 113000.00 134000.00 98200.00 82900.00 85000.00 116000.00 90200.00 97900.00 104000.00 114000.00 42400.00 47900.00 92200.00 66100.00 78800.00 113000.00 56800.00 80000.00 45700.00 42600.00 36000.00 51600.00 58000.00 42300.00 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 961000.00 940000.00 1070000.00 1020000.00 4730000.00 1510000.00 1000000.00 856000.00 932000.00 939000.00 935000.00 817000.00 1390000.00 877000.00 936000.00 1360000.00 1710000.00 637000.00 2170000.00 968000.00 831000.00 1960000.00 933000.00 2170000.00 2320000.00 1760000.00 1660000.00 1740000.00 1740000.00 Dinoterb (herbicide) 177000.00 216000.00 193000.00 236000.00 177000.00 177000.00 205000.00 142000.00 248000.00 245000.00 207000.00 250000.00 183000.00 223000.00 230000.00 142000.00 133000.00 157000.00 223000.00 151000.00 258000.00 173000.00 213000.00 204000.00 207000.00 210000.00 204000.00 234000.00 147000.00 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 8450000.00 7710000.00 7670000.00 10100000.00 9250000.00 9800000.00 10400000.00 8720000.00 6670000.00 11400000.00 10400000.00 7810000.00 9200000.00 11100000.00 8420000.00 15100000.00 18800000.00 6330000.00 23400000.00 8430000.00 9750000.00 25900000.00 9860000.00 29500000.00 30800000.00 17100000.00 18200000.00 22000000.00 18500000.00 ETHYLMALONIC ACID 811000.00 660000.00 648000.00 903000.00 582000.00 900000.00 919000.00 719000.00 560000.00 765000.00 715000.00 699000.00 760000.00 891000.00 632000.00 214000.00 200000.00 474000.00 251000.00 625000.00 769000.00 372000.00 685000.00 229000.00 291000.00 201000.00 170000.00 326000.00 183000.00 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 10400000.00 8830000.00 9610000.00 11100000.00 10300000.00 8810000.00 9770000.00 10900000.00 7420000.00 9410000.00 7630000.00 7870000.00 11600000.00 9000000.00 10500000.00 33100000.00 38500000.00 8000000.00 35600000.00 9280000.00 9230000.00 36100000.00 7870000.00 53200000.00 52600000.00 32400000.00 31500000.00 38700000.00 35600000.00 GLUCOSE/FRUCTOSE_R1 59600000.00 54800000.00 48300000.00 62200000.00 40900000.00 53900000.00 58300000.00 66100000.00 52700000.00 52200000.00 55600000.00 51000000.00 52200000.00 67000000.00 55700000.00 48200000.00 56000000.00 63400000.00 52100000.00 51800000.00 62200000.00 41600000.00 53800000.00 37500000.00 49300000.00 59500000.00 53200000.00 60800000.00 58900000.00 GLUCOSE/FRUCTOSE_R2 19100000.00 17800000.00 15700000.00 20300000.00 13600000.00 17600000.00 18800000.00 21800000.00 17300000.00 17200000.00 18700000.00 16500000.00 17100000.00 21900000.00 18200000.00 15900000.00 18600000.00 20700000.00 17400000.00 17000000.00 20300000.00 14000000.00 17500000.00 12100000.00 16300000.00 19400000.00 17200000.00 20000000.00 19200000.00 GLYCERIC ACID 642000.00 785000.00 724000.00 914000.00 778000.00 835000.00 718000.00 668000.00 538000.00 739000.00 741000.00 604000.00 851000.00 862000.00 852000.00 534000.00 677000.00 501000.00 582000.00 633000.00 719000.00 621000.00 745000.00 866000.00 969000.00 661000.00 547000.00 737000.00 638000.00 GUANINE 393000.00 423000.00 455000.00 430000.00 395000.00 418000.00 319000.00 308000.00 423000.00 484000.00 555000.00 498000.00 439000.00 501000.00 512000.00 108000.00 148000.00 442000.00 161000.00 437000.00 513000.00 98000.00 512000.00 199000.00 106000.00 111000.00 89700.00 134000.00 129000.00 Guanosine 92200.00 101000.00 88500.00 524000.00 867000.00 395000.00 501000.00 235000.00 12500.00 28700.00 7290.00 7190.00 380000.00 13900.00 26000.00 563000.00 1440000.00 5750.00 1980000.00 18000.00 173000.00 1050000.00 72700.00 917000.00 1240000.00 1940000.00 1350000.00 1630000.00 2240000.00 HYPOXANTHINE 545000.00 541000.00 530000.00 731000.00 546000.00 608000.00 602000.00 512000.00 371000.00 404000.00 448000.00 416000.00 580000.00 426000.00 556000.00 277000.00 312000.00 391000.00 256000.00 426000.00 459000.00 255000.00 433000.00 288000.00 306000.00 246000.00 287000.00 328000.00 330000.00 Inosine 395000.00 212000.00 258000.00 391000.00 291000.00 302000.00 351000.00 249000.00 238000.00 245000.00 348000.00 280000.00 360000.00 298000.00 276000.00 107000.00 128000.00 215000.00 139000.00 262000.00 338000.00 152000.00 278000.00 170000.00 272000.00 186000.00 133000.00 197000.00 178000.00 LACTATE 1940000.00 1950000.00 2940000.00 2990000.00 2200000.00 2900000.00 2900000.00 3090000.00 2870000.00 2720000.00 2440000.00 1930000.00 2070000.00 2060000.00 2640000.00 2160000.00 3260000.00 2160000.00 2700000.00 1800000.00 1430000.00 3000000.00 2100000.00 2980000.00 2300000.00 2370000.00 1810000.00 2370000.00 2710000.00 L-GLUTAMIC ACID 6490000.00 5010000.00 4850000.00 6730000.00 5350000.00 6190000.00 6230000.00 5840000.00 4330000.00 6280000.00 6040000.00 5220000.00 6110000.00 6440000.00 4850000.00 5410000.00 5040000.00 4670000.00 6100000.00 5910000.00 6030000.00 7750000.00 5590000.00 8230000.00 6700000.00 5070000.00 5610000.00 5920000.00 5150000.00 L-Phenylalanine-13C6 670000.00 761000.00 738000.00 738000.00 713000.00 658000.00 646000.00 608000.00 641000.00 629000.00 674000.00 659000.00 667000.00 687000.00 697000.00 640000.00 684000.00 591000.00 762000.00 645000.00 645000.00 648000.00 695000.00 631000.00 590000.00 711000.00 657000.00 708000.00 684000.00 L-TYROSINE 99800.00 96300.00 97300.00 118000.00 118000.00 98800.00 98100.00 82500.00 67200.00 67400.00 79600.00 88700.00 91000.00 75900.00 95800.00 60300.00 74800.00 63300.00 83300.00 70000.00 93900.00 79900.00 83700.00 86300.00 56700.00 58600.00 67200.00 73900.00 70200.00 L-Tyrosine-13C6 418000.00 477000.00 478000.00 416000.00 494000.00 462000.00 444000.00 395000.00 407000.00 394000.00 433000.00 437000.00 407000.00 444000.00 447000.00 367000.00 461000.00 352000.00 502000.00 378000.00 458000.00 415000.00 438000.00 442000.00 407000.00 458000.00 401000.00 450000.00 432000.00 MALATE 3100000.00 2750000.00 2580000.00 3350000.00 3020000.00 3120000.00 2800000.00 2860000.00 2410000.00 2550000.00 3070000.00 2700000.00 2970000.00 3410000.00 2600000.00 484000.00 580000.00 2720000.00 414000.00 2560000.00 2910000.00 629000.00 2480000.00 506000.00 684000.00 547000.00 580000.00 570000.00 475000.00 Mono-(2-Ethylhexyl) Phthalate 1980000.00 2020000.00 2080000.00 2070000.00 2050000.00 2020000.00 2010000.00 1660000.00 1750000.00 1850000.00 2070000.00 2060000.00 1970000.00 2050000.00 2170000.00 1810000.00 1990000.00 1610000.00 2070000.00 1690000.00 2020000.00 2020000.00 2060000.00 2180000.00 1820000.00 1980000.00 2030000.00 1940000.00 2000000.00 Monobutyl phthalate 114000.00 142000.00 97800.00 156000.00 175000.00 130000.00 131000.00 121000.00 94600.00 103000.00 118000.00 131000.00 133000.00 102000.00 92200.00 99700.00 112000.00 91400.00 118000.00 101000.00 116000.00 105000.00 127000.00 107000.00 118000.00 94500.00 92000.00 119000.00 94800.00 N-ACETYL-DL-GLUTAMIC ACID 175000.00 169000.00 183000.00 223000.00 170000.00 208000.00 218000.00 160000.00 159000.00 241000.00 202000.00 195000.00 218000.00 258000.00 193000.00 258000.00 282000.00 110000.00 297000.00 176000.00 232000.00 282000.00 244000.00 292000.00 294000.00 260000.00 242000.00 322000.00 315000.00 N-ACETYL-D-MANNOSAMINE 562000.00 455000.00 411000.00 731000.00 579000.00 599000.00 604000.00 529000.00 387000.00 544000.00 514000.00 438000.00 486000.00 604000.00 553000.00 481000.00 551000.00 404000.00 686000.00 500000.00 542000.00 645000.00 460000.00 612000.00 647000.00 573000.00 547000.00 842000.00 563000.00 N-ACETYL-L-LEUCINE 170000.00 444000.00 708000.00 622000.00 417000.00 429000.00 651000.00 171000.00 141000.00 121000.00 124000.00 157000.00 583000.00 149000.00 167000.00 863000.00 1130000.00 109000.00 1090000.00 108000.00 83500.00 957000.00 239000.00 985000.00 1120000.00 1110000.00 944000.00 1120000.00 1080000.00 N-ACETYLSEROTONIN 2010000.00 1820000.00 1430000.00 1980000.00 3670000.00 3890000.00 2370000.00 4780000.00 2490000.00 1810000.00 2980000.00 1710000.00 1810000.00 3620000.00 2360000.00 2110000.00 1450000.00 4450000.00 1320000.00 1940000.00 2320000.00 1480000.00 3460000.00 2030000.00 1460000.00 1840000.00 2260000.00 2930000.00 1780000.00 N-BOC-L-Aspartic Acid_R1 122000000.00 123000000.00 121000000.00 120000000.00 124000000.00 125000000.00 121000000.00 115000000.00 115000000.00 116000000.00 125000000.00 124000000.00 113000000.00 117000000.00 118000000.00 118000000.00 121000000.00 121000000.00 125000000.00 118000000.00 117000000.00 116000000.00 117000000.00 120000000.00 119000000.00 120000000.00 123000000.00 122000000.00 123000000.00 N-BOC-L-Aspartic Acid_R2 16900000.00 16200000.00 16100000.00 15700000.00 16400000.00 16700000.00 15600000.00 16100000.00 16000000.00 16100000.00 16400000.00 16500000.00 15500000.00 15600000.00 15800000.00 16600000.00 16200000.00 17200000.00 17200000.00 16900000.00 15200000.00 15500000.00 15300000.00 15400000.00 16600000.00 15800000.00 16100000.00 16000000.00 16100000.00 N-BOC-L-tert-Leucine_R1 51100000.00 46200000.00 47900000.00 43000000.00 43600000.00 33000000.00 39400000.00 36500000.00 42700000.00 46300000.00 52600000.00 47000000.00 57100000.00 51000000.00 46100000.00 59700000.00 55700000.00 58800000.00 49100000.00 43500000.00 50100000.00 50100000.00 52800000.00 41700000.00 55700000.00 59300000.00 56200000.00 58000000.00 52100000.00 N-BOC-L-tert-Leucine_R2 30600000.00 28300000.00 28600000.00 26300000.00 25900000.00 19200000.00 24000000.00 21500000.00 25300000.00 27400000.00 32300000.00 28600000.00 34300000.00 30800000.00 28300000.00 34900000.00 34000000.00 34300000.00 29400000.00 25100000.00 30400000.00 30800000.00 31900000.00 25000000.00 33100000.00 35600000.00 34700000.00 35000000.00 31400000.00 N-BOC-L-Tryptophan_R1 106000000.00 110000000.00 107000000.00 105000000.00 103000000.00 101000000.00 109000000.00 108000000.00 108000000.00 107000000.00 104000000.00 113000000.00 99800000.00 103000000.00 106000000.00 107000000.00 103000000.00 115000000.00 108000000.00 112000000.00 108000000.00 104000000.00 101000000.00 106000000.00 107000000.00 103000000.00 105000000.00 101000000.00 104000000.00 N-BOC-L-Tryptophan_R2 84400000.00 85200000.00 87800000.00 83800000.00 86100000.00 82700000.00 87600000.00 88600000.00 87300000.00 85800000.00 83900000.00 90800000.00 83200000.00 83300000.00 87400000.00 86200000.00 85200000.00 94600000.00 88200000.00 91100000.00 88800000.00 84400000.00 83300000.00 84800000.00 88200000.00 83100000.00 83800000.00 80500000.00 84900000.00 N-METHYL-L-GLUTAMATE 438000.00 274000.00 246000.00 391000.00 286000.00 319000.00 459000.00 392000.00 230000.00 685000.00 409000.00 347000.00 327000.00 411000.00 312000.00 42000.00 57300.00 288000.00 46500.00 452000.00 701000.00 81900.00 410000.00 95900.00 100000.00 56600.00 43800.00 64900.00 45000.00 Salicylic Acid-D4 9650000.00 10200000.00 10300000.00 10300000.00 10000000.00 10100000.00 9790000.00 9760000.00 9680000.00 9790000.00 9780000.00 10500000.00 9820000.00 9920000.00 10500000.00 9580000.00 10400000.00 10000000.00 10500000.00 9590000.00 10000000.00 9810000.00 9810000.00 9960000.00 9740000.00 10200000.00 10200000.00 10300000.00 9910000.00 SUCCINATE 6720000.00 6430000.00 5820000.00 7680000.00 6740000.00 6820000.00 7480000.00 6520000.00 5920000.00 7580000.00 7050000.00 6610000.00 6760000.00 8460000.00 6360000.00 3230000.00 3200000.00 4850000.00 3620000.00 5750000.00 7290000.00 4450000.00 7150000.00 3980000.00 3690000.00 3270000.00 3160000.00 3940000.00 3330000.00 SUCCINIC ACID-13C4 1790000.00 1720000.00 1630000.00 1710000.00 1720000.00 1790000.00 1690000.00 1600000.00 1570000.00 1530000.00 1500000.00 1520000.00 1620000.00 1690000.00 1680000.00 1730000.00 1590000.00 1460000.00 1670000.00 1490000.00 1530000.00 1610000.00 1650000.00 1680000.00 1600000.00 1540000.00 1620000.00 1600000.00 1670000.00 Sulfoacetaldehyde 254000.00 225000.00 241000.00 241000.00 230000.00 233000.00 221000.00 235000.00 188000.00 169000.00 196000.00 176000.00 658000.00 159000.00 275000.00 32800.00 31300.00 122000.00 26500.00 177000.00 154000.00 25500.00 161000.00 28500.00 18900.00 36800.00 39400.00 32500.00 40100.00 Tryptophan-2,3,3-D3 8910000.00 9290000.00 9740000.00 8680000.00 7890000.00 7960000.00 8980000.00 7390000.00 8190000.00 8810000.00 8830000.00 9500000.00 8520000.00 7730000.00 8930000.00 8630000.00 10700000.00 7150000.00 11600000.00 8950000.00 9090000.00 9300000.00 7960000.00 9090000.00 9700000.00 10500000.00 9460000.00 9020000.00 9920000.00 URATE 404000.00 353000.00 291000.00 528000.00 233000.00 364000.00 388000.00 314000.00 140000.00 168000.00 116000.00 222000.00 363000.00 136000.00 281000.00 141000.00 97700.00 133000.00 235000.00 209000.00 149000.00 94100.00 236000.00 125000.00 52000.00 52500.00 117000.00 103000.00 80400.00 URIDINE 709000.00 464000.00 651000.00 741000.00 726000.00 565000.00 642000.00 407000.00 810000.00 478000.00 887000.00 937000.00 580000.00 938000.00 549000.00 318000.00 475000.00 864000.00 427000.00 694000.00 944000.00 375000.00 582000.00 389000.00 402000.00 517000.00 438000.00 579000.00 639000.00 XANTHINE 4050000.00 3230000.00 4210000.00 4880000.00 4250000.00 4460000.00 4070000.00 3230000.00 2840000.00 3130000.00 3600000.00 3400000.00 4240000.00 4120000.00 4130000.00 1420000.00 1980000.00 3300000.00 1750000.00 3490000.00 3920000.00 1670000.00 3640000.00 1930000.00 1670000.00 1450000.00 1750000.00 2520000.00 1800000.00 Xylenesulfonate 52800.00 57700.00 73000.00 429000.00 111000.00 103000.00 97800.00 60200.00 57500.00 56100.00 49500.00 63800.00 72100.00 51200.00 35900.00 28400.00 61700.00 50300.00 175000.00 74800.00 33800.00 61300.00 63900.00 42700.00 85600.00 450000.00 34400.00 54800.00 41500.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum 2,4-DIHYDROXYPTERIDINE 3.52 10250 163.0264 3-(2-HYDROXYPHENYL)PROPANOATE 8.72 873 165.0560 3-Aminosalicylic acid 11.04 68443 152.0357 3-Hydroxydecanoic acid 11.30 26612 187.1343 3-methyladipic acid 7.85 12292 159.0668 3-SULFINO-L-ALANINE 0.78 1549098 152.0026 3-tert-Butyladipic acid 9.85 5192 201.1137 4-HYDROXYBENZALDEHYDE 8.10 126 121.0299 4-oxoproline 1.78 107541 128.0356 6-Hydroxycaproic acid 7.90 14490 131.0718 ADENINE 1.44 190 134.0476 ALDOPENTOSE 0.85 149.0458 ANTHRANILATE 7.96 227 136.0407 ASPARTATE 0.72 83887 132.0306 BOC-L-Tyrosine_R1 10.00 206.0462 BOC-L-Tyrosine_R2 10.00 280.1195 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.78 179.0564 CITRATE 1.87 311 191.0201 CITRIC ACID-13C6 1.87 16217547 197.0400 DEOXYURIDINE 4.40 13712 227.0678 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.78 193.0358 Dinoterb (herbicide) 14.31 14994 239.0681 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 0.78 377.0862 ETHYLMALONIC ACID 6.06 11756 131.0353 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.74 195.0513 GLUCOSE/FRUCTOSE_R1 0.72 C00293;C01496 215.0332 GLUCOSE/FRUCTOSE_R2 0.72 5793 217.0300 GLYCERIC ACID 0.83 439194 105.0192 GUANINE 1.45 764 150.0422 Guanosine 6.23 6802 282.0848 HYPOXANTHINE 1.99 790 135.0315 Inosine 0.86 6021 C00294 267.0725 LACTATE 1.21 612 89.0242 L-GLUTAMIC ACID 0.77 33032 146.0462 L-Phenylalanine-13C6 6.24 71309396 170.0922 L-TYROSINE 3.35 6057 180.0670 L-Tyrosine-13C6 3.35 12144755 186.0870 MALATE 1.06 92824 133.0145 Mono-(2-Ethylhexyl) Phthalate 13.53 20393 277.1449 Monobutyl phthalate 11.40 8575 221.0825 N-ACETYL-DL-GLUTAMIC ACID 2.16 185 188.0568 N-ACETYL-D-MANNOSAMINE 0.77 439281 256.0603 N-ACETYL-L-LEUCINE 7.56 70912 172.0983 N-ACETYLSEROTONIN 8.10 903 218.1018 N-BOC-L-Aspartic Acid_R1 8.50 232.0831 N-BOC-L-Aspartic Acid_R2 8.50 158.0098 N-BOC-L-tert-Leucine_R1 10.87 156.0669 N-BOC-L-tert-Leucine_R2 10.87 230.1401 N-BOC-L-Tryptophan_R1 11.45 303.1356 N-BOC-L-Tryptophan_R2 11.45 229.0622 N-METHYL-L-GLUTAMATE 0.81 439377 160.0619 Salicylic Acid-D4 9.96 46782907 141.0500 SUCCINATE 2.26 1110 117.0195 SUCCINIC ACID-13C4 2.26 16213533 121.0331 Sulfoacetaldehyde 0.74 160226 122.9760 Tryptophan-2,3,3-D3 7.63 206.1018 URATE 1.79 1175 167.0212 URIDINE 2.78 6029 243.0625 XANTHINE 2.44 1188 151.0264 Xylenesulfonate 8.24 11868 185.0282 METABOLITES_END #END