#METABOLOMICS WORKBENCH amitch_20170113_094629 DATATRACK_ID:818 STUDY_ID:ST000572 ANALYSIS_ID:AN000881 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 POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples SCM8 SCM9 SCM7 SCM6 SCM2 SCM1 SCM5 SCM10 SSM3 SCM4 SSM2 SSM5 SSM6 SSM1 SCM3 SSM7 SPM4 SPM6 SPM2 SPM1 SSM9 SSM4 SSM8 SSM10 SPM9 SPM5 SPM7 SPM8 SPM10 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: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: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: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: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 1,3-Benzodioxolyl-N-methylbutanamine (MBDB) 733000.00 821000.00 998000.00 665000.00 944000.00 960000.00 730000.00 528000.00 885000.00 581000.00 609000.00 613000.00 502000.00 705000.00 1010000.00 838000.00 90500.00 66200.00 64800.00 110000.00 683000.00 590000.00 549000.00 880000.00 78300.00 78900.00 84800.00 76200.00 57600.00 80400.00 2,4-DIHYDROXYPTERIDINE 177000.00 214000.00 214000.00 115000.00 197000.00 143000.00 164000.00 144000.00 117000.00 128000.00 130000.00 103000.00 95100.00 96800.00 196000.00 122000.00 124000.00 105000.00 104000.00 108000.00 99800.00 103000.00 96100.00 105000.00 120000.00 106000.00 94400.00 132000.00 117000.00 110000.00 2-Hydroxyphenylalanine 3420000.00 3780000.00 3330000.00 4110000.00 3400000.00 3340000.00 3450000.00 2930000.00 2450000.00 3440000.00 2650000.00 2770000.00 2400000.00 2440000.00 4200000.00 2730000.00 2490000.00 2510000.00 2220000.00 2180000.00 2840000.00 2140000.00 2810000.00 2990000.00 2340000.00 2190000.00 2070000.00 2580000.00 2270000.00 2380000.00 3,4-Dimethylbenzoic acid 1690000.00 1630000.00 1650000.00 1590000.00 1670000.00 1570000.00 1540000.00 1710000.00 1560000.00 1700000.00 1670000.00 1690000.00 1650000.00 1650000.00 1660000.00 1650000.00 1650000.00 1630000.00 1610000.00 1690000.00 1680000.00 1670000.00 1630000.00 1680000.00 1790000.00 1610000.00 1660000.00 1600000.00 1710000.00 1600000.00 3,5-Di-tert-butylbenzaldehyde 1890000.00 1910000.00 2040000.00 1730000.00 1680000.00 1870000.00 1750000.00 1950000.00 1770000.00 1950000.00 1960000.00 1840000.00 2000000.00 1970000.00 1710000.00 2080000.00 1930000.00 1840000.00 1870000.00 1820000.00 1780000.00 1850000.00 1960000.00 1820000.00 1980000.00 1930000.00 1920000.00 1890000.00 2010000.00 2010000.00 3-AMINO-5-HYDROXYBENZOIC ACID 29400.00 46500.00 39300.00 34600.00 37800.00 68800.00 57300.00 48500.00 27200.00 67700.00 44300.00 50300.00 40300.00 61000.00 50100.00 44900.00 114000.00 66600.00 77700.00 105000.00 41000.00 26200.00 21600.00 29400.00 145000.00 108000.00 94400.00 88100.00 57100.00 113000.00 3-METHYL-2-OXINDOLE 67500.00 68500.00 68400.00 62200.00 63700.00 71300.00 69000.00 79900.00 72100.00 80200.00 66200.00 68600.00 69700.00 70800.00 73000.00 71100.00 77300.00 75400.00 66700.00 75300.00 71000.00 65400.00 71400.00 71700.00 64800.00 72700.00 67700.00 77500.00 68700.00 69500.00 4-AMINOBUTANOATE (GABA) 2510000.00 2030000.00 2270000.00 2290000.00 3200000.00 1860000.00 2890000.00 2230000.00 1760000.00 2860000.00 1770000.00 1300000.00 1400000.00 1800000.00 2580000.00 1380000.00 2080000.00 1300000.00 1140000.00 1230000.00 1680000.00 1630000.00 1140000.00 1400000.00 1520000.00 703000.00 698000.00 1660000.00 1260000.00 758000.00 4-GUANIDINOBUTANOATE 3190000.00 2420000.00 4700000.00 3860000.00 3490000.00 2730000.00 3630000.00 4460000.00 4430000.00 3250000.00 3490000.00 2570000.00 2700000.00 2680000.00 4390000.00 2640000.00 1110000.00 780000.00 1300000.00 1040000.00 4360000.00 5250000.00 2430000.00 2730000.00 856000.00 1610000.00 998000.00 2250000.00 986000.00 929000.00 4-HYDROXY-L-PHENYLGLYCINE 1260000.00 645000.00 250000.00 158000.00 97300.00 106000.00 165000.00 238000.00 206000.00 330000.00 1220000.00 284000.00 652000.00 260000.00 115000.00 1730000.00 441000.00 466000.00 443000.00 503000.00 68300.00 78500.00 1310000.00 79100.00 544000.00 437000.00 431000.00 494000.00 419000.00 449000.00 4-IMIDAZOLEACETIC ACID 176000.00 150000.00 192000.00 138000.00 156000.00 125000.00 115000.00 177000.00 163000.00 158000.00 175000.00 145000.00 157000.00 147000.00 176000.00 179000.00 169000.00 183000.00 227000.00 159000.00 157000.00 202000.00 173000.00 187000.00 201000.00 188000.00 213000.00 287000.00 204000.00 227000.00 5-AMINOLEVULINIC ACID 2220000.00 3040000.00 2560000.00 2230000.00 2130000.00 3010000.00 2110000.00 2610000.00 3050000.00 2340000.00 3140000.00 3180000.00 2970000.00 2920000.00 3280000.00 2450000.00 1590000.00 1490000.00 1480000.00 1580000.00 2840000.00 2710000.00 2780000.00 2720000.00 1800000.00 1570000.00 1640000.00 1470000.00 1450000.00 1790000.00 5'-DEOXYADENOSINE 4290000.00 7340000.00 5280000.00 4360000.00 4070000.00 4370000.00 4230000.00 5290000.00 8980000.00 3880000.00 6870000.00 8220000.00 8890000.00 5780000.00 3660000.00 8590000.00 4210000.00 3580000.00 3860000.00 6550000.00 5790000.00 8510000.00 9780000.00 8870000.00 3290000.00 3200000.00 2820000.00 3640000.00 3380000.00 3510000.00 5-Hydroxymethyl-2-furaldehyde_R1 1610000.00 1510000.00 1540000.00 1100000.00 1020000.00 1420000.00 1440000.00 1620000.00 1620000.00 1740000.00 1450000.00 1330000.00 1490000.00 1530000.00 1680000.00 1360000.00 8080000.00 8090000.00 7750000.00 8240000.00 1530000.00 1500000.00 1510000.00 1660000.00 8760000.00 7920000.00 7820000.00 8240000.00 7520000.00 8180000.00 5-Hydroxymethyl-2-furaldehyde_R2 802000.00 1180000.00 861000.00 853000.00 876000.00 668000.00 906000.00 637000.00 993000.00 787000.00 941000.00 843000.00 742000.00 956000.00 910000.00 1070000.00 8080000.00 8090000.00 7750000.00 8240000.00 1090000.00 96100.00 684000.00 901000.00 8760000.00 7920000.00 7820000.00 8240000.00 7520000.00 8180000.00 5-Hydroxy-N-formylkynurenine 949000.00 1810000.00 1920000.00 1410000.00 1250000.00 1530000.00 1460000.00 920000.00 1240000.00 1670000.00 2000000.00 1570000.00 1520000.00 1760000.00 1530000.00 1560000.00 1080000.00 1490000.00 1110000.00 2160000.00 1360000.00 1200000.00 1060000.00 1080000.00 807000.00 1630000.00 1010000.00 1120000.00 894000.00 1580000.00 5-OXO-L-PROLINE 11100000.00 10100000.00 13300000.00 11400000.00 11800000.00 11700000.00 11800000.00 9580000.00 10500000.00 9620000.00 11200000.00 9230000.00 9330000.00 11200000.00 13300000.00 9540000.00 7290000.00 6420000.00 6140000.00 6700000.00 11100000.00 10400000.00 8980000.00 9460000.00 5780000.00 6920000.00 6280000.00 6760000.00 6080000.00 6140000.00 83.0805_R10 76700.00 65700.00 61500.00 54100.00 52500.00 57800.00 52900.00 56400.00 62700.00 63200.00 72100.00 64600.00 68200.00 64100.00 54500.00 82900.00 60500.00 62900.00 71800.00 66200.00 58300.00 56000.00 73200.00 59400.00 68800.00 54600.00 50300.00 58000.00 60500.00 65700.00 83.0805_R11 72400.00 69800.00 68900.00 64700.00 57900.00 58400.00 61000.00 64500.00 60100.00 68500.00 70900.00 67200.00 73500.00 68100.00 65300.00 83300.00 66000.00 59000.00 66900.00 70100.00 56300.00 59900.00 76100.00 71000.00 78700.00 59200.00 63300.00 62300.00 65900.00 71200.00 83.0805_R12 41300.00 46400.00 40400.00 30500.00 38000.00 29100.00 27400.00 31300.00 34100.00 36800.00 33700.00 41500.00 35400.00 37700.00 29300.00 40900.00 44300.00 39100.00 39100.00 38800.00 28300.00 29500.00 41700.00 35300.00 40200.00 30000.00 38900.00 33400.00 37400.00 39600.00 Acetaminophen/Paracetamol 277000.00 262000.00 266000.00 281000.00 257000.00 258000.00 268000.00 273000.00 280000.00 273000.00 284000.00 277000.00 291000.00 263000.00 279000.00 278000.00 261000.00 267000.00 281000.00 286000.00 258000.00 270000.00 272000.00 260000.00 264000.00 262000.00 274000.00 272000.00 262000.00 265000.00 ADENINE 9820000.00 16000000.00 12600000.00 13400000.00 16100000.00 16100000.00 15700000.00 15400000.00 22100000.00 9990000.00 13300000.00 17300000.00 15000000.00 13000000.00 15200000.00 17600000.00 4740000.00 6910000.00 6420000.00 4960000.00 14000000.00 19000000.00 19200000.00 18900000.00 6860000.00 9190000.00 5470000.00 9410000.00 6770000.00 10300000.00 ADENOSINE 550000.00 218000.00 819000.00 1330000.00 637000.00 159000.00 693000.00 52500.00 36600.00 191000.00 56000.00 20100.00 30900.00 116000.00 758000.00 40800.00 1500000.00 315000.00 558000.00 2570000.00 147000.00 30200.00 26900.00 289000.00 1340000.00 428000.00 2430000.00 1340000.00 804000.00 880000.00 ALANINE/SARCOSINE 3220000.00 3490000.00 3910000.00 3720000.00 2040000.00 3540000.00 3450000.00 3480000.00 3680000.00 3810000.00 3830000.00 3430000.00 3510000.00 3810000.00 4060000.00 3060000.00 8290000.00 12900000.00 8150000.00 7480000.00 3330000.00 3550000.00 2520000.00 4010000.00 6580000.00 11400000.00 8540000.00 11500000.00 9910000.00 10100000.00 ALDO/KETO-HEXOSE 11300000.00 9270000.00 10500000.00 7460000.00 5960000.00 8410000.00 9820000.00 9180000.00 11700000.00 9660000.00 9410000.00 7740000.00 8860000.00 9660000.00 11500000.00 8700000.00 9910000.00 9090000.00 9300000.00 11600000.00 9320000.00 9040000.00 9370000.00 11100000.00 12700000.00 10800000.00 9880000.00 12200000.00 12600000.00 11600000.00 ASPARTATE 1660000.00 2090000.00 2320000.00 2440000.00 1960000.00 2850000.00 2520000.00 2250000.00 2200000.00 2310000.00 2490000.00 2710000.00 2190000.00 2840000.00 2530000.00 2320000.00 3280000.00 3110000.00 2980000.00 2460000.00 2180000.00 2090000.00 1840000.00 2440000.00 2490000.00 2740000.00 2750000.00 2770000.00 3160000.00 2930000.00 BETAINE 902000000.00 911000000.00 940000000.00 814000000.00 918000000.00 812000000.00 860000000.00 843000000.00 1030000000.00 855000000.00 1120000000.00 948000000.00 906000000.00 1100000000.00 911000000.00 1070000000.00 1020000000.00 933000000.00 941000000.00 966000000.00 1010000000.00 1000000000.00 917000000.00 1030000000.00 994000000.00 974000000.00 945000000.00 1030000000.00 905000000.00 939000000.00 BOC-D-Phenylalanine 100000000.00 95500000.00 93900000.00 84500000.00 86500000.00 90800000.00 87000000.00 86400000.00 84200000.00 91900000.00 95800000.00 92900000.00 101000000.00 94100000.00 91100000.00 92800000.00 92500000.00 89700000.00 89800000.00 89200000.00 86700000.00 90300000.00 99400000.00 92200000.00 94600000.00 87000000.00 86600000.00 84000000.00 89000000.00 96400000.00 BOC-L-Tyrosine 121000000.00 118000000.00 112000000.00 104000000.00 107000000.00 113000000.00 108000000.00 112000000.00 109000000.00 107000000.00 114000000.00 109000000.00 120000000.00 114000000.00 107000000.00 121000000.00 117000000.00 111000000.00 117000000.00 108000000.00 108000000.00 106000000.00 121000000.00 113000000.00 118000000.00 108000000.00 107000000.00 108000000.00 111000000.00 113000000.00 Caffeine-D3 36400000.00 36100000.00 34000000.00 34000000.00 36800000.00 35300000.00 35900000.00 34800000.00 34800000.00 35600000.00 36800000.00 35100000.00 38000000.00 36100000.00 32300000.00 34300000.00 36500000.00 32800000.00 38800000.00 34500000.00 34100000.00 35500000.00 39400000.00 34900000.00 37200000.00 38400000.00 37900000.00 37900000.00 38900000.00 34500000.00 Choline 18100000.00 20400000.00 20700000.00 34700000.00 23100000.00 21400000.00 22800000.00 22600000.00 13200000.00 21800000.00 13900000.00 13000000.00 11300000.00 13200000.00 23400000.00 11500000.00 9250000.00 8670000.00 8770000.00 8540000.00 11500000.00 12900000.00 10300000.00 12300000.00 8250000.00 9990000.00 9300000.00 9620000.00 8400000.00 8960000.00 CITRAMALATE 32900.00 28700.00 34800.00 36000.00 36900.00 27400.00 30800.00 32300.00 36900.00 29600.00 37600.00 29700.00 37500.00 34200.00 35200.00 31000.00 41000.00 38200.00 36600.00 34800.00 33400.00 35100.00 37800.00 36000.00 47300.00 35300.00 38200.00 36600.00 39200.00 36100.00 CITRATE 13500000.00 11700000.00 12600000.00 13600000.00 14300000.00 12600000.00 13800000.00 12300000.00 15600000.00 13100000.00 14400000.00 17200000.00 16800000.00 16600000.00 13100000.00 19400000.00 23500000.00 25900000.00 23900000.00 17200000.00 15600000.00 15900000.00 18600000.00 17400000.00 19400000.00 22400000.00 21500000.00 23000000.00 24200000.00 20900000.00 Creatine-D3 12800000.00 14600000.00 13800000.00 15100000.00 14600000.00 14100000.00 13700000.00 15200000.00 14000000.00 15400000.00 12600000.00 14000000.00 14500000.00 14100000.00 14200000.00 13700000.00 16100000.00 16000000.00 17000000.00 16800000.00 13300000.00 13700000.00 15000000.00 12400000.00 19000000.00 17800000.00 16700000.00 17000000.00 17600000.00 18900000.00 CREATININE 15000000.00 15500000.00 15900000.00 18700000.00 15700000.00 16600000.00 14700000.00 15700000.00 15300000.00 16100000.00 14300000.00 15900000.00 20800000.00 15000000.00 14900000.00 14800000.00 16100000.00 20800000.00 16500000.00 17100000.00 14100000.00 16200000.00 16000000.00 15600000.00 17100000.00 18100000.00 18900000.00 19300000.00 17100000.00 17600000.00 CYTIDINE 2930000.00 4640000.00 4420000.00 5120000.00 4090000.00 4850000.00 4510000.00 4040000.00 6390000.00 3300000.00 3480000.00 5400000.00 5560000.00 3670000.00 5310000.00 5000000.00 2040000.00 2020000.00 2360000.00 3710000.00 3550000.00 5800000.00 6060000.00 5980000.00 2760000.00 3420000.00 3960000.00 4020000.00 2650000.00 4620000.00 CYTOSINE 714000.00 441000.00 415000.00 504000.00 429000.00 460000.00 460000.00 475000.00 304000.00 399000.00 475000.00 333000.00 463000.00 264000.00 565000.00 547000.00 485000.00 450000.00 482000.00 492000.00 268000.00 304000.00 572000.00 302000.00 448000.00 510000.00 435000.00 538000.00 400000.00 515000.00 DEOXYCARNITINE 22000000.00 24000000.00 20100000.00 23200000.00 24800000.00 20800000.00 26400000.00 20900000.00 18700000.00 20000000.00 20400000.00 16200000.00 14400000.00 18300000.00 22200000.00 19600000.00 29300000.00 22400000.00 17600000.00 17300000.00 20300000.00 17300000.00 14200000.00 19200000.00 31200000.00 20800000.00 16900000.00 25700000.00 18500000.00 18800000.00 DEOXYCYTIDINE 2810000.00 3770000.00 3570000.00 3040000.00 3030000.00 2920000.00 3000000.00 3420000.00 4290000.00 3090000.00 3790000.00 3990000.00 4380000.00 3040000.00 3420000.00 4250000.00 2630000.00 2250000.00 2380000.00 3720000.00 3030000.00 4140000.00 4790000.00 3890000.00 2170000.00 2160000.00 1980000.00 2320000.00 2180000.00 2220000.00 DEOXYURIDINE 114000.00 127000.00 144000.00 93300.00 133000.00 111000.00 120000.00 126000.00 124000.00 102000.00 86100.00 98800.00 96100.00 91100.00 138000.00 108000.00 52600.00 52300.00 47900.00 58100.00 89000.00 130000.00 125000.00 117000.00 56300.00 45900.00 36400.00 57300.00 48700.00 53000.00 Dibutyl phthalate 1330000.00 1180000.00 1170000.00 1100000.00 1010000.00 1090000.00 1070000.00 1080000.00 1050000.00 1180000.00 1240000.00 1150000.00 1240000.00 1170000.00 1100000.00 1230000.00 1290000.00 1120000.00 1340000.00 1150000.00 1100000.00 1140000.00 1150000.00 1120000.00 1190000.00 1170000.00 1080000.00 1110000.00 1120000.00 1260000.00 Dipropylene glycol 1460000.00 1330000.00 1560000.00 1650000.00 1600000.00 1800000.00 1670000.00 1270000.00 1650000.00 1350000.00 1190000.00 1320000.00 1340000.00 1490000.00 1550000.00 1350000.00 959000.00 1600000.00 1960000.00 1230000.00 1790000.00 1760000.00 1750000.00 1310000.00 1480000.00 1480000.00 1620000.00 1880000.00 1410000.00 1140000.00 D-Ribose 321000.00 401000.00 359000.00 322000.00 351000.00 395000.00 362000.00 356000.00 434000.00 277000.00 316000.00 396000.00 426000.00 325000.00 377000.00 358000.00 189000.00 174000.00 160000.00 178000.00 263000.00 392000.00 452000.00 337000.00 199000.00 204000.00 144000.00 262000.00 166000.00 202000.00 Ergothioneine 202000.00 172000.00 197000.00 206000.00 222000.00 207000.00 208000.00 195000.00 264000.00 178000.00 260000.00 213000.00 213000.00 249000.00 215000.00 214000.00 241000.00 206000.00 213000.00 229000.00 269000.00 244000.00 213000.00 217000.00 280000.00 246000.00 244000.00 277000.00 196000.00 218000.00 Erucamide 697000.00 427000.00 366000.00 352000.00 1490000.00 337000.00 1060000.00 334000.00 7210000.00 388000.00 409000.00 406000.00 378000.00 4700000.00 439000.00 451000.00 504000.00 358000.00 447000.00 359000.00 2690000.00 398000.00 433000.00 334000.00 599000.00 606000.00 408000.00 415000.00 524000.00 955000.00 ERYTHRITOL 3730000.00 3480000.00 3410000.00 2540000.00 2180000.00 3020000.00 3160000.00 3300000.00 3820000.00 3510000.00 3130000.00 2980000.00 3120000.00 3510000.00 3630000.00 3120000.00 7650000.00 7300000.00 7240000.00 7900000.00 3340000.00 3240000.00 3550000.00 3670000.00 8300000.00 7180000.00 7490000.00 7870000.00 7490000.00 7830000.00 Formylkynurenine 4420000.00 5790000.00 4950000.00 3460000.00 3440000.00 4430000.00 3290000.00 2730000.00 3780000.00 3010000.00 4360000.00 3610000.00 4480000.00 4920000.00 3950000.00 5350000.00 2930000.00 3750000.00 3680000.00 9190000.00 3580000.00 3910000.00 5450000.00 3520000.00 2210000.00 4170000.00 2650000.00 3750000.00 2860000.00 3660000.00 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 808000.00 1530000.00 2110000.00 4250000.00 1410000.00 1540000.00 2920000.00 1880000.00 1160000.00 1570000.00 1810000.00 1560000.00 724000.00 1550000.00 1510000.00 1420000.00 1340000.00 1320000.00 1610000.00 1200000.00 1120000.00 1180000.00 723000.00 1000000.00 1490000.00 1610000.00 1250000.00 1430000.00 1580000.00 1720000.00 GLUTARATE 43100.00 31300.00 32000.00 23100.00 32200.00 22400.00 29300.00 27100.00 20800.00 31100.00 33600.00 27800.00 38300.00 23400.00 34000.00 50100.00 19400.00 18300.00 35500.00 21400.00 19500.00 25400.00 52700.00 26500.00 33900.00 16800.00 14700.00 18900.00 19200.00 20100.00 Glycyl-L-leucine 2310000.00 2910000.00 2150000.00 2090000.00 2080000.00 1720000.00 1980000.00 2020000.00 2250000.00 2200000.00 2530000.00 2060000.00 1590000.00 1610000.00 2420000.00 2090000.00 630000.00 648000.00 453000.00 580000.00 2050000.00 1940000.00 2900000.00 2320000.00 567000.00 494000.00 379000.00 519000.00 467000.00 498000.00 GUANINE 13100000.00 15400000.00 14100000.00 16100000.00 17500000.00 17500000.00 17800000.00 18600000.00 19800000.00 17600000.00 18800000.00 19300000.00 17700000.00 18600000.00 18400000.00 18700000.00 4690000.00 6380000.00 5500000.00 6450000.00 18100000.00 20400000.00 18800000.00 18700000.00 4470000.00 6010000.00 4520000.00 5310000.00 3530000.00 5460000.00 HEXOSE-DISACCHARIDE 1720000.00 1580000.00 1970000.00 1940000.00 1840000.00 1430000.00 1800000.00 1530000.00 2100000.00 1540000.00 2030000.00 1410000.00 1580000.00 2060000.00 1910000.00 1410000.00 9450000.00 10300000.00 10600000.00 10100000.00 1720000.00 1790000.00 1300000.00 1630000.00 11700000.00 10100000.00 10400000.00 10400000.00 9830000.00 11100000.00 HYPOXANTHINE 9110000.00 10000000.00 11000000.00 11100000.00 11300000.00 9920000.00 11000000.00 10500000.00 8740000.00 10500000.00 7610000.00 7860000.00 7670000.00 7660000.00 12700000.00 7480000.00 5210000.00 6010000.00 5700000.00 5120000.00 7380000.00 8660000.00 7100000.00 8430000.00 5690000.00 6810000.00 5510000.00 7170000.00 5930000.00 7390000.00 Isocytosine 2200000.00 3460000.00 3530000.00 4580000.00 3690000.00 4050000.00 3880000.00 3470000.00 5390000.00 2630000.00 2590000.00 4210000.00 4070000.00 2980000.00 4440000.00 3500000.00 1560000.00 1750000.00 1850000.00 2860000.00 3160000.00 4950000.00 4460000.00 4840000.00 2100000.00 2990000.00 3280000.00 3320000.00 2150000.00 3660000.00 L-ALLOTHREONINE 125000.00 72500.00 102000.00 110000.00 129000.00 130000.00 105000.00 136000.00 231000.00 82200.00 111000.00 89500.00 95700.00 144000.00 123000.00 133000.00 385000.00 302000.00 244000.00 294000.00 157000.00 101000.00 154000.00 138000.00 585000.00 499000.00 103000.00 422000.00 466000.00 277000.00 L-CARNITINE 120000000.00 118000000.00 114000000.00 97300000.00 122000000.00 92800000.00 114000000.00 97300000.00 98300000.00 105000000.00 112000000.00 93800000.00 82900000.00 112000000.00 117000000.00 118000000.00 91900000.00 76700000.00 86400000.00 76300000.00 108000000.00 82100000.00 81500000.00 99800000.00 75700000.00 73300000.00 77500000.00 80800000.00 70400000.00 75400000.00 Leu Pro_R1 1800000.00 2260000.00 1760000.00 1550000.00 1670000.00 1490000.00 1790000.00 1740000.00 1280000.00 1470000.00 996000.00 1030000.00 990000.00 1060000.00 2080000.00 1250000.00 352000.00 345000.00 276000.00 311000.00 1150000.00 1080000.00 1490000.00 1410000.00 344000.00 305000.00 237000.00 385000.00 326000.00 296000.00 Leu Pro_R2 727000.00 879000.00 758000.00 649000.00 703000.00 615000.00 708000.00 1760000.00 525000.00 559000.00 444000.00 443000.00 412000.00 450000.00 845000.00 510000.00 122000.00 348000.00 287000.00 123000.00 1180000.00 470000.00 676000.00 1420000.00 114000.00 103000.00 251000.00 148000.00 334000.00 101000.00 L-Isoleucine 12400000.00 12100000.00 12800000.00 13700000.00 13400000.00 11200000.00 17100000.00 10800000.00 11400000.00 11700000.00 9880000.00 9350000.00 9590000.00 10000000.00 14600000.00 9270000.00 9940000.00 9470000.00 10400000.00 10900000.00 10000000.00 9890000.00 9260000.00 9640000.00 12000000.00 11000000.00 12400000.00 11000000.00 9790000.00 10900000.00 L-LEUCINE 24900000.00 26400000.00 25800000.00 29700000.00 26800000.00 23100000.00 26900000.00 22400000.00 17100000.00 25100000.00 16500000.00 15400000.00 13200000.00 15400000.00 32600000.00 16300000.00 11000000.00 9870000.00 8000000.00 9290000.00 15700000.00 15800000.00 16900000.00 17600000.00 9580000.00 9570000.00 7670000.00 10700000.00 9100000.00 9270000.00 L-Leucine 13C6 53800000.00 55900000.00 58400000.00 62000000.00 61100000.00 60400000.00 58700000.00 57800000.00 59300000.00 58100000.00 53900000.00 57500000.00 55400000.00 57000000.00 58400000.00 52800000.00 55100000.00 54700000.00 55100000.00 57200000.00 58200000.00 58400000.00 53600000.00 58500000.00 56000000.00 63900000.00 59800000.00 59200000.00 59300000.00 57300000.00 L-Leucine-D10 27200000.00 28000000.00 27600000.00 28100000.00 28400000.00 28000000.00 26500000.00 27800000.00 27100000.00 27900000.00 27300000.00 26800000.00 27400000.00 27500000.00 27000000.00 27200000.00 26100000.00 26400000.00 27700000.00 27700000.00 26000000.00 26800000.00 27400000.00 27400000.00 28300000.00 29000000.00 28100000.00 27900000.00 28900000.00 28200000.00 L-Phenylalanine 13C6 62000000.00 61100000.00 58100000.00 58400000.00 59400000.00 56100000.00 57400000.00 59100000.00 56400000.00 57300000.00 59800000.00 58400000.00 61100000.00 59400000.00 56600000.00 59000000.00 54500000.00 56400000.00 59300000.00 57000000.00 56100000.00 54800000.00 62400000.00 55500000.00 62400000.00 57700000.00 58100000.00 56700000.00 58400000.00 57800000.00 L-PROLINE 39500000.00 38800000.00 40600000.00 39200000.00 38800000.00 36900000.00 39400000.00 39300000.00 28000000.00 39100000.00 24700000.00 23400000.00 22900000.00 25700000.00 41000000.00 23800000.00 12800000.00 2470000.00 11800000.00 2840000.00 24100000.00 26000000.00 21200000.00 25200000.00 12500000.00 2560000.00 2560000.00 2660000.00 2480000.00 2640000.00 L-Tyrosine 13C6 16300000.00 16200000.00 15700000.00 15700000.00 16400000.00 16000000.00 14900000.00 15800000.00 15400000.00 16400000.00 16000000.00 16300000.00 16400000.00 16400000.00 15600000.00 15500000.00 15000000.00 14800000.00 16400000.00 15800000.00 15200000.00 14800000.00 15900000.00 15500000.00 16600000.00 15900000.00 15500000.00 15400000.00 16000000.00 15700000.00 METHYL JASMONATE 115000.00 122000.00 109000.00 116000.00 119000.00 116000.00 126000.00 106000.00 128000.00 123000.00 109000.00 111000.00 120000.00 122000.00 116000.00 124000.00 146000.00 119000.00 128000.00 118000.00 114000.00 122000.00 116000.00 122000.00 129000.00 113000.00 111000.00 127000.00 109000.00 117000.00 Monobutyl phthalate 511000.00 524000.00 551000.00 573000.00 561000.00 547000.00 597000.00 516000.00 523000.00 536000.00 575000.00 527000.00 497000.00 535000.00 622000.00 498000.00 413000.00 521000.00 406000.00 528000.00 602000.00 563000.00 488000.00 566000.00 530000.00 418000.00 546000.00 535000.00 501000.00 425000.00 N-Acetyl-Arginine 129000.00 174000.00 190000.00 130000.00 149000.00 129000.00 176000.00 95200.00 133000.00 110000.00 108000.00 94300.00 81200.00 120000.00 188000.00 102000.00 164000.00 179000.00 41600.00 75400.00 114000.00 124000.00 70300.00 121000.00 40200.00 207000.00 208000.00 202000.00 167000.00 131000.00 N-ACETYL-DL-GLUTAMIC ACID 375000.00 337000.00 385000.00 314000.00 336000.00 310000.00 350000.00 302000.00 376000.00 307000.00 424000.00 306000.00 324000.00 425000.00 367000.00 382000.00 693000.00 712000.00 840000.00 639000.00 359000.00 312000.00 225000.00 356000.00 852000.00 759000.00 725000.00 751000.00 706000.00 863000.00 N-ACETYLGLYCINE 27800.00 28900.00 29300.00 33200.00 33700.00 33400.00 37000.00 31000.00 30500.00 29100.00 25400.00 25000.00 23000.00 28000.00 33800.00 25900.00 25000.00 19000.00 19700.00 24500.00 22700.00 34100.00 22200.00 26300.00 21700.00 21800.00 21900.00 22000.00 22400.00 24400.00 N-ACETYLPUTRESCINE 476000.00 456000.00 477000.00 483000.00 463000.00 444000.00 470000.00 503000.00 578000.00 500000.00 638000.00 583000.00 616000.00 650000.00 444000.00 624000.00 917000.00 876000.00 1000000.00 988000.00 566000.00 610000.00 620000.00 607000.00 933000.00 1010000.00 1110000.00 983000.00 921000.00 1030000.00 N-BOC-L-Aspartic Acid 41000000.00 43400000.00 42100000.00 40100000.00 41400000.00 40000000.00 39400000.00 41700000.00 40400000.00 42300000.00 40400000.00 43200000.00 41600000.00 42700000.00 40800000.00 40000000.00 42300000.00 39100000.00 39500000.00 42300000.00 39800000.00 41100000.00 39200000.00 41900000.00 44400000.00 44400000.00 42500000.00 43900000.00 43900000.00 39000000.00 N-BOC-L-tert-Leucine 10400000.00 13900000.00 10400000.00 11600000.00 8250000.00 12500000.00 16100000.00 12300000.00 13300000.00 11900000.00 11900000.00 12800000.00 11800000.00 12900000.00 11400000.00 11200000.00 13800000.00 10300000.00 15300000.00 11600000.00 13800000.00 13700000.00 15600000.00 13200000.00 15500000.00 15000000.00 15300000.00 15100000.00 15800000.00 13700000.00 N-BOC-L-Tryptophan_R1 105000000.00 109000000.00 103000000.00 104000000.00 106000000.00 104000000.00 99300000.00 104000000.00 100000000.00 103000000.00 107000000.00 110000000.00 110000000.00 103000000.00 105000000.00 108000000.00 102000000.00 94900000.00 105000000.00 98000000.00 98700000.00 103000000.00 113000000.00 105000000.00 108000000.00 102000000.00 95600000.00 99300000.00 104000000.00 102000000.00 N-BOC-L-Tryptophan_R2 9790000.00 10600000.00 10000000.00 10200000.00 11200000.00 9670000.00 9250000.00 10200000.00 9310000.00 9880000.00 10400000.00 10400000.00 11800000.00 10100000.00 10500000.00 10700000.00 10100000.00 8870000.00 10300000.00 9220000.00 9280000.00 10100000.00 10900000.00 10500000.00 11000000.00 9820000.00 9450000.00 9170000.00 10200000.00 10100000.00 N-Butylbenzenesulfonamide 219000.00 215000.00 210000.00 210000.00 215000.00 226000.00 194000.00 202000.00 195000.00 229000.00 225000.00 225000.00 231000.00 210000.00 202000.00 198000.00 185000.00 192000.00 208000.00 192000.00 201000.00 205000.00 255000.00 226000.00 204000.00 211000.00 204000.00 200000.00 204000.00 192000.00 NICOTINAMIDE 119000.00 97100.00 83900.00 547000.00 92400.00 66400.00 63100.00 58800.00 85000.00 73800.00 105000.00 88400.00 92200.00 76500.00 74900.00 104000.00 88400.00 98100.00 139000.00 92200.00 91900.00 76400.00 109000.00 75700.00 93300.00 88500.00 97700.00 81100.00 88600.00 75000.00 NICOTINAMIDE-N-OXIDE 50100.00 44200.00 43800.00 48200.00 47000.00 42300.00 47300.00 42100.00 44400.00 43500.00 47500.00 31900.00 40500.00 44300.00 50600.00 41700.00 42100.00 45500.00 54000.00 48200.00 37100.00 38900.00 37800.00 38300.00 41800.00 51900.00 45300.00 48100.00 44500.00 46700.00 N-METHYL-D-ASPARTIC ACID 11000000.00 12900000.00 12700000.00 12100000.00 12500000.00 10500000.00 11400000.00 9370000.00 12200000.00 10600000.00 11600000.00 11000000.00 10000000.00 12100000.00 12600000.00 11200000.00 12000000.00 10600000.00 11900000.00 10800000.00 10200000.00 10700000.00 10400000.00 11600000.00 8990000.00 11300000.00 11800000.00 11000000.00 10700000.00 11300000.00 Norephedrine 464000.00 530000.00 496000.00 465000.00 491000.00 488000.00 507000.00 478000.00 666000.00 457000.00 557000.00 584000.00 559000.00 577000.00 542000.00 607000.00 45400.00 45700.00 37500.00 64500.00 594000.00 629000.00 620000.00 612000.00 35700.00 41700.00 32100.00 40500.00 40400.00 38600.00 Palmitoleic acid 108000.00 113000.00 127000.00 104000.00 88900.00 104000.00 109000.00 127000.00 101000.00 120000.00 115000.00 115000.00 121000.00 104000.00 105000.00 111000.00 102000.00 117000.00 108000.00 99800.00 108000.00 111000.00 118000.00 129000.00 115000.00 116000.00 112000.00 112000.00 105000.00 111000.00 Pantothenic Acid 757000.00 762000.00 825000.00 623000.00 894000.00 638000.00 754000.00 710000.00 850000.00 658000.00 781000.00 661000.00 637000.00 809000.00 874000.00 882000.00 345000.00 249000.00 197000.00 266000.00 755000.00 758000.00 698000.00 894000.00 255000.00 243000.00 204000.00 302000.00 227000.00 230000.00 PEG n5 2350000.00 2150000.00 3400000.00 2410000.00 2380000.00 2150000.00 2230000.00 2310000.00 1880000.00 3920000.00 2170000.00 1970000.00 2440000.00 2440000.00 3580000.00 2190000.00 2040000.00 2010000.00 2040000.00 2090000.00 2110000.00 2110000.00 2680000.00 1930000.00 2440000.00 2110000.00 2040000.00 2200000.00 2000000.00 2050000.00 PHENETHYLAMINE 2890000.00 2070000.00 1970000.00 1750000.00 2020000.00 1740000.00 2130000.00 1950000.00 3070000.00 1790000.00 1980000.00 2050000.00 1970000.00 1950000.00 1740000.00 1910000.00 2160000.00 2330000.00 2970000.00 2030000.00 2120000.00 2780000.00 3400000.00 2720000.00 2000000.00 2310000.00 2250000.00 2740000.00 2230000.00 2230000.00 Phenylalanine 16700000.00 17600000.00 15800000.00 19400000.00 15400000.00 14000000.00 16300000.00 14300000.00 9680000.00 15500000.00 11700000.00 10400000.00 8910000.00 9120000.00 19900000.00 11000000.00 9380000.00 9870000.00 7430000.00 8080000.00 10800000.00 8740000.00 11900000.00 10700000.00 8840000.00 7880000.00 6520000.00 9340000.00 8400000.00 8080000.00 PICOLINIC ACID 2000000.00 2480000.00 2440000.00 2250000.00 2660000.00 2280000.00 2740000.00 2290000.00 2730000.00 2120000.00 2680000.00 2310000.00 2120000.00 2600000.00 2490000.00 2680000.00 1850000.00 1770000.00 1450000.00 1540000.00 2410000.00 2700000.00 2230000.00 2660000.00 1810000.00 1880000.00 1240000.00 1970000.00 1600000.00 1690000.00 PIPECOLATE/L-PIPECOLIC ACID 1320000.00 1340000.00 1220000.00 1690000.00 1730000.00 1550000.00 1870000.00 1250000.00 1920000.00 1060000.00 1860000.00 1580000.00 1430000.00 1650000.00 1530000.00 1730000.00 736000.00 733000.00 667000.00 718000.00 2530000.00 1690000.00 1520000.00 2010000.00 737000.00 1080000.00 798000.00 846000.00 690000.00 726000.00 Pyridine 223000.00 250000.00 292000.00 207000.00 219000.00 189000.00 209000.00 218000.00 217000.00 241000.00 190000.00 198000.00 175000.00 263000.00 205000.00 226000.00 113000.00 210000.00 97300.00 239000.00 215000.00 216000.00 183000.00 243000.00 258000.00 136000.00 189000.00 238000.00 194000.00 127000.00 PYRIDOXAL 239000.00 251000.00 240000.00 208000.00 226000.00 223000.00 227000.00 202000.00 272000.00 193000.00 199000.00 224000.00 251000.00 219000.00 249000.00 264000.00 160000.00 160000.00 140000.00 207000.00 245000.00 272000.00 324000.00 256000.00 164000.00 188000.00 122000.00 159000.00 179000.00 164000.00 Stachydrine 201000000.00 206000000.00 197000000.00 155000000.00 190000000.00 166000000.00 159000000.00 166000000.00 199000000.00 176000000.00 198000000.00 184000000.00 188000000.00 204000000.00 196000000.00 204000000.00 134000000.00 109000000.00 103000000.00 113000000.00 191000000.00 192000000.00 183000000.00 200000000.00 105000000.00 109000000.00 111000000.00 112000000.00 95000000.00 103000000.00 SUCCINATE 183000.00 192000.00 198000.00 172000.00 205000.00 177000.00 179000.00 176000.00 213000.00 175000.00 208000.00 189000.00 176000.00 210000.00 215000.00 181000.00 126000.00 108000.00 95000.00 93600.00 198000.00 201000.00 157000.00 183000.00 113000.00 88400.00 97100.00 105000.00 99800.00 94900.00 Sulcatol 416000.00 410000.00 393000.00 408000.00 405000.00 389000.00 400000.00 404000.00 395000.00 418000.00 401000.00 426000.00 408000.00 419000.00 398000.00 379000.00 397000.00 408000.00 407000.00 413000.00 409000.00 390000.00 426000.00 417000.00 417000.00 363000.00 420000.00 411000.00 419000.00 386000.00 Tetrahydrothiophene-1-oxide 676000.00 760000.00 721000.00 715000.00 818000.00 786000.00 719000.00 722000.00 689000.00 738000.00 648000.00 675000.00 667000.00 696000.00 751000.00 686000.00 729000.00 743000.00 738000.00 721000.00 705000.00 654000.00 654000.00 679000.00 779000.00 727000.00 716000.00 717000.00 778000.00 708000.00 TRANS-CINNAMALDEHYDE 118000.00 70600.00 80400.00 63900.00 84200.00 39100.00 40300.00 65100.00 113000.00 48800.00 64500.00 47000.00 72800.00 50100.00 66300.00 70200.00 43900.00 41000.00 70300.00 31000.00 76500.00 90700.00 108000.00 68500.00 52900.00 37900.00 56000.00 88600.00 43300.00 57900.00 TRANS-CINNAMATE 231000.00 224000.00 209000.00 243000.00 231000.00 245000.00 224000.00 226000.00 215000.00 222000.00 237000.00 209000.00 236000.00 222000.00 227000.00 219000.00 284000.00 233000.00 298000.00 219000.00 248000.00 223000.00 226000.00 225000.00 224000.00 275000.00 228000.00 223000.00 238000.00 243000.00 Triethyl phosphate 7640000.00 7660000.00 7600000.00 7880000.00 7680000.00 7750000.00 8240000.00 7500000.00 8100000.00 8040000.00 7470000.00 7990000.00 7190000.00 7600000.00 7920000.00 7840000.00 6850000.00 7810000.00 6970000.00 7700000.00 7600000.00 8190000.00 7010000.00 7310000.00 7860000.00 6650000.00 7820000.00 7840000.00 7450000.00 7250000.00 Trigonelline 52300000.00 53200000.00 52700000.00 57200000.00 52500000.00 53300000.00 55300000.00 58100000.00 52500000.00 56700000.00 53800000.00 52400000.00 49300000.00 54500000.00 52800000.00 54800000.00 16200000.00 14500000.00 17100000.00 14800000.00 53600000.00 52400000.00 53300000.00 51100000.00 15800000.00 16700000.00 16000000.00 17800000.00 15300000.00 18400000.00 Tryptophan 7540000.00 8770000.00 7720000.00 7250000.00 7020000.00 7670000.00 8030000.00 7590000.00 6170000.00 8150000.00 6830000.00 7130000.00 6590000.00 6860000.00 7950000.00 7810000.00 6430000.00 6230000.00 6170000.00 6390000.00 6710000.00 5830000.00 6590000.00 6710000.00 6440000.00 6680000.00 6250000.00 6180000.00 6020000.00 6260000.00 Tryptophan-2,3,3-D3 157000000.00 182000000.00 163000000.00 142000000.00 142000000.00 167000000.00 156000000.00 156000000.00 142000000.00 176000000.00 171000000.00 171000000.00 175000000.00 175000000.00 161000000.00 181000000.00 177000000.00 163000000.00 169000000.00 189000000.00 148000000.00 144000000.00 150000000.00 162000000.00 184000000.00 178000000.00 174000000.00 161000000.00 172000000.00 178000000.00 TYRAMINE 1780000.00 2000000.00 2290000.00 1980000.00 2310000.00 1830000.00 2240000.00 2020000.00 2140000.00 1750000.00 1940000.00 1600000.00 1580000.00 2110000.00 2310000.00 1740000.00 388000.00 376000.00 279000.00 487000.00 1980000.00 1970000.00 1700000.00 2270000.00 279000.00 441000.00 405000.00 379000.00 300000.00 317000.00 URACIL 496000.00 592000.00 570000.00 559000.00 618000.00 544000.00 635000.00 621000.00 421000.00 463000.00 313000.00 327000.00 291000.00 329000.00 628000.00 351000.00 294000.00 280000.00 284000.00 557000.00 328000.00 364000.00 348000.00 406000.00 276000.00 267000.00 229000.00 326000.00 265000.00 331000.00 URATE 380000.00 485000.00 418000.00 279000.00 404000.00 312000.00 409000.00 313000.00 147000.00 396000.00 178000.00 276000.00 147000.00 219000.00 633000.00 263000.00 108000.00 165000.00 179000.00 260000.00 254000.00 128000.00 175000.00 161000.00 79100.00 91100.00 57900.00 93900.00 144000.00 71400.00 URIDINE 188000.00 243000.00 254000.00 289000.00 214000.00 231000.00 210000.00 201000.00 372000.00 159000.00 188000.00 342000.00 355000.00 206000.00 300000.00 361000.00 139000.00 144000.00 130000.00 165000.00 237000.00 347000.00 423000.00 371000.00 195000.00 184000.00 201000.00 247000.00 176000.00 258000.00 UROCANATE 7370000.00 6320000.00 5840000.00 4680000.00 8270000.00 7170000.00 7460000.00 4730000.00 4090000.00 6520000.00 3360000.00 3360000.00 2970000.00 4250000.00 7900000.00 3450000.00 5240000.00 6010000.00 4090000.00 5240000.00 5220000.00 2750000.00 3260000.00 4220000.00 5140000.00 5930000.00 6250000.00 5790000.00 5670000.00 5470000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum 1,3-Benzodioxolyl-N-methylbutanamine (MBDB) 9.15 124844 208.1316 2,4-DIHYDROXYPTERIDINE 3.50 10250 165.0408 2-Hydroxyphenylalanine 3.33 6950574 182.0813 3,4-Dimethylbenzoic acid 8.52 11897 151.0754 3,5-Di-tert-butylbenzaldehyde 14.28 6440942 219.1743 3-AMINO-5-HYDROXYBENZOIC ACID 2.00 127115 154.0502 3-METHYL-2-OXINDOLE 8.82 150923 148.0757 4-AMINOBUTANOATE (GABA) 0.79 119 104.0708 4-GUANIDINOBUTANOATE 1.57 500 146.0925 4-HYDROXY-L-PHENYLGLYCINE 0.81 36143 168.0662 4-IMIDAZOLEACETIC ACID 0.96 96215 127.0501 5-AMINOLEVULINIC ACID 0.78 137 132.0656 5'-DEOXYADENOSINE 6.04 439182 252.1089 5-Hydroxymethyl-2-furaldehyde_R1 0.76 237332 127.0391 5-Hydroxymethyl-2-furaldehyde_R2 0.89 237332 127.0391 5-Hydroxy-N-formylkynurenine 11.13 440744 253.0816 5-OXO-L-PROLINE 1.76 7405 130.0501 83.0805_R10 13.42 83.0805 83.0805_R11 14.60 83.0805 83.0805_R12 9.33 83.0805 Acetaminophen/Paracetamol 6.89 1983 152.0708 ADENINE 1.42 190 136.0619 ADENOSINE 5.65 60961 268.1037 ALANINE/SARCOSINE 0.71 90.0551 ALDO/KETO-HEXOSE 0.71 203.0525 ASPARTATE 0.71 5960 134.0449 BETAINE 0.80 247 118.0864 BOC-D-Phenylalanine 11.41 637610 166.0864 BOC-L-Tyrosine 10.00 117439 182.0812 Caffeine-D3 7.88 13001298 198.1065 Choline 0.83 305 104.1071 CITRAMALATE 2.19 1081 171.0265 CITRATE 1.86 311 215.0161 Creatine-D3 0.89 135.0958 CREATININE 0.92 588 114.0664 CYTIDINE 1.55 6175 244.0926 CYTOSINE 0.81 597 112.0504 DEOXYCARNITINE 1.28 725 146.1176 DEOXYCYTIDINE 2.15 13711 228.0976 DEOXYURIDINE 4.37 13712 251.0635 Dibutyl phthalate 14.70 3026 279.1588 Dipropylene glycol 6.51 6510 157.0836 D-Ribose 0.82 10975657 173.0420 Ergothioneine 1.29 5351619 231.0975 Erucamide 16.82 5365371 338.3412 ERYTHRITOL 0.76 222285 145.0495 Formylkynurenine 10.67 910 237.0868 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.72 219.0476 GLUTARATE 4.64 743 155.0306 Glycyl-L-leucine 6.78 92843 189.1234 GUANINE 1.44 764 152.0568 HEXOSE-DISACCHARIDE 0.81 365.1047 HYPOXANTHINE 1.96 790 137.0459 Isocytosine 1.55 66950 112.0507 L-ALLOTHREONINE 0.89 99289 142.0499 L-CARNITINE 0.88 10917 162.1125 Leu Pro_R1 7.30 229.1545 Leu Pro_R2 7.17 229.1545 L-Isoleucine 2.14 6306 132.1020 L-LEUCINE 2.49 857 132.1021 L-Leucine 13C6 2.50 138.1222 L-Leucine-D10 2.46 16213587 142.1647 L-Phenylalanine 13C6 6.22 172.1065 L-PROLINE 0.81 145742 116.0708 L-Tyrosine 13C6 3.33 188.1013 METHYL JASMONATE 11.66 5281929 225.1484 Monobutyl phthalate 12.39 8575 223.0965 N-Acetyl-Arginine 1.60 67427 217.1291 N-ACETYL-DL-GLUTAMIC ACID 2.14 185 190.0711 N-ACETYLGLYCINE 1.48 10972 140.0344 N-ACETYLPUTRESCINE 1.05 122356 131.1180 N-BOC-L-Aspartic Acid 8.50 99718 134.0448 N-BOC-L-tert-Leucine 10.86 2734668 132.1019 N-BOC-L-Tryptophan_R1 11.44 205.0972 N-BOC-L-Tryptophan_R2 11.44 327.1310 N-Butylbenzenesulfonamide 11.88 19241 214.0895 NICOTINAMIDE 1.50 936 123.0555 NICOTINAMIDE-N-OXIDE 1.51 139.0504 N-METHYL-D-ASPARTIC ACID 0.77 22880 148.0604 Norephedrine 6.36 26934 152.1070 Palmitoleic acid 14.17 445638 255.2316 Pantothenic Acid 6.60 6613 220.1178 PEG n5 7.06 62551 261.1307 PHENETHYLAMINE 6.85 1001 122.0965 Phenylalanine 6.23 6140 166.0864 PICOLINIC ACID 1.31 1018 124.0396 PIPECOLATE/L-PIPECOLIC ACID 1.19 439227 130.0864 Pyridine 1.10 1049 80.0496 PYRIDOXAL 1.85 1050 168.0656 Stachydrine 0.96 115244 144.1020 SUCCINATE 2.24 1110 141.0160 Sulcatol 8.96 20745 129.1275 Tetrahydrothiophene-1-oxide 2.24 1128 105.0370 TRANS-CINNAMALDEHYDE 7.85 637511 133.0606 TRANS-CINNAMATE 9.75 444539 149.0597 Triethyl phosphate 9.31 6535 183.0781 Trigonelline 0.97 5570 138.0551 Tryptophan 7.63 6305 205.0974 Tryptophan-2,3,3-D3 7.63 208.1160 TYRAMINE 4.49 5610 138.0916 URACIL 1.35 1174 113.0347 URATE 1.78 1175 169.0358 URIDINE 2.75 6029 267.0585 UROCANATE 1.92 736715 139.0504 METABOLITES_END #END