#METABOLOMICS WORKBENCH amitch_20170110_111954 DATATRACK_ID:817 STUDY_ID:ST000541 ANALYSIS_ID:AN000822 PROJECT_ID:PR000396 VERSION 1 CREATED_ON January 26, 2017, 12:45 pm #PROJECT PR:PROJECT_TITLE Utility of canine diabetes as a model for human type 1 diabetes PR:PROJECT_SUMMARY We are examining the etiopathogenesis of canine diabetes to determine the PR:PROJECT_SUMMARY relevance of these animals as a naturally occurring model of human type 1 PR:PROJECT_SUMMARY diabetes. We will undertake phenotypic, metabolic, and immunologic PR:PROJECT_SUMMARY investigations in diabetic dogs to better characterize their diabetes and PR:PROJECT_SUMMARY attempt to identify potential biomarkers of a pre-diabetic state. PR:INSTITUTE University of Florida PR:DEPARTMENT Diabetes Institute (Wasserfall/Atkinson)/College of Veterinary Medicine (O'Kell) PR:LABORATORY Atkinson Lab PR:LAST_NAME O'Kell PR:FIRST_NAME Allison PR:ADDRESS 2015 SW 16th Ave, BLDG 75, RM 387 PR:EMAIL aokell@ufl.edu PR:PHONE 352-294-4471 (office); 540-808-3908 (cell) #STUDY ST:STUDY_TITLE Canine Diabetes - Preliminary Evaluation of Testing Methods ST:STUDY_TYPE Single time point blood collection ST:STUDY_SUMMARY Blood was collected from diabetic dogs and healthy control dogs. Diabetic dogs ST:STUDY_SUMMARY and control dogs were breed matched where possible. Timing of blood collection ST:STUDY_SUMMARY after a meal was matched as best as possible. Serum was frozen at -80C. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LAST_NAME O'Kell ST:FIRST_NAME Allison ST:ADDRESS 2015 SW 16th Ave, BLDG 75, RM 387 ST:EMAIL aokell@ufl.edu ST:PHONE 352-294-4471 (office); 540-808-3908 (cell) ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 24 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Canis lupus familiaris SU:TAXONOMY_ID 9615 SU:AGE_OR_AGE_RANGE 1 year - 15 years SU:WEIGHT_OR_WEIGHT_RANGE 5 kg - 40 kg SU:GENDER Male Neutered or Female Spayed #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Dixie 269031 Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fed | Breed:Mixed | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Onyx 279436 Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fed | Breed:Labrador retriever | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Cindy 323294 Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fed | Breed:Shih Tzu | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Chewy 309443 Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fed | Breed:Mixed | Size (S/M/L):Medium SUBJECT_SAMPLE_FACTORS Roxie 321588 Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fasted | Breed:Dachshund | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Annie 325942 Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fasted | Breed:Dachshund | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Max 313390 Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fasted | Breed:Miniature schnauzer | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Rooster 216422 Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fed | Breed:Dachshund | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Evanne 213267 Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fasted | Breed:Labrador retriever | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Peter 213269 Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fasted | Breed:Labrador retriever | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Blaze 325103 Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fasted | Breed:Mixed | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Savannah 325643 Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fed | Breed:Labrador retriever | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Gatsby 296735 Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Mixed | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Ponch 290195 Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Labrador retriever | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Boomer 326077 Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Shih Tzu | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Dexter 325932 Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Mixed | Size (S/M/L):Medium SUBJECT_SAMPLE_FACTORS Vienna 325866 Health Status:Healthy | Gender:Spayed female | Fasting Status:Fasted | Breed:Dachshund | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Kahluah 295029 Health Status:Healthy | Gender:Spayed female | Fasting Status:Fasted | Breed:Miniature schnauzer | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Ross 223169 Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Dachshund | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Peyton 228415 Health Status:Healthy | Gender:Spayed female | Fasting Status:Fasted | Breed:Labrador retriever | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Jack 255293 Health Status:Healthy | Gender:Neutered male | Fasting Status:Fasted | Breed:Labrador retriever | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Mojito 288261 Health Status:Healthy | Gender:Spayed female | Fasting Status:Fasted | Breed:Dachshund | Size (S/M/L):Small SUBJECT_SAMPLE_FACTORS Leroy 290374 Health Status:Healthy | Gender:Neutered male | Fasting Status:Fasted | Breed:Flat coated retriever | Size (S/M/L):Large SUBJECT_SAMPLE_FACTORS Misty 287971 Health Status:Healthy | Gender:Spayed female | Fasting Status:Fed | Breed:Labrador retriever | Size (S/M/L):Large #COLLECTION CO:COLLECTION_SUMMARY Blood collected by peripheral venipuncture into red top tube (containing clot CO:COLLECTION_SUMMARY activator). Blood was allowed to clot, then centrifuged at 2000 g x 7 minutes CO:COLLECTION_SUMMARY between 20-30 minutes after sample collection. Serum was frozen immediately CO:COLLECTION_SUMMARY after separation (always within 1 hour of collection) at -80 C. CO:SAMPLE_TYPE Blood (serum) CO:COLLECTION_METHOD Peripheral venipuncture CO:COLLECTION_LOCATION Jugular, saphenous, or cephalic vein CO:COLLECTION_FREQUENCY Once CO:STORAGE_CONDITIONS Room temperature until centrifugation. Then -80 C immediately after separation CO:STORAGE_CONDITIONS from red cells. Serum was thawed once on ice, 100 uL aliquots taken, and CO:STORAGE_CONDITIONS aliquots re-frozen (at -80C) until use for metabolomics. CO:COLLECTION_VIALS Red top with clot activator CO:STORAGE_VIALS Cryovials (polypropylene with silicone gasket - Fisher Brand) CO:COLLECTION_TUBE_TEMP Room temperature CO:BLOOD_SERUM_OR_PLASMA Serum #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY See protocol SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol_plasma.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY see protocol CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Scientific Q Exactive CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples 269031 279436 323294 309443 321588 325942 313390 216422 213267 213269 325103 325643 296735 290195 326077 325932 325866 295029 223169 228415 255293 288261 290374 287971 Factors Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fed | Breed:Mixed | Size (S/M/L):Small Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fed | Breed:Labrador retriever | Size (S/M/L):Large Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fed | Breed:Shih Tzu | Size (S/M/L):Small Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fed | Breed:Mixed | Size (S/M/L):Medium Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fasted | Breed:Dachshund | Size (S/M/L):Small Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fasted | Breed:Dachshund | Size (S/M/L):Small Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fasted | Breed:Miniature schnauzer | Size (S/M/L):Small Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fed | Breed:Dachshund | Size (S/M/L):Small Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fasted | Breed:Labrador retriever | Size (S/M/L):Large Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fasted | Breed:Labrador retriever | Size (S/M/L):Large Health Status:Diabetic | Gender:Neutered male | Fasting Status:Fasted | Breed:Mixed | Size (S/M/L):Large Health Status:Diabetic | Gender:Spayed female | Fasting Status:Fed | Breed:Labrador retriever | Size (S/M/L):Large Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Mixed | Size (S/M/L):Small Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Labrador retriever | Size (S/M/L):Large Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Shih Tzu | Size (S/M/L):Small Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Mixed | Size (S/M/L):Medium Health Status:Healthy | Gender:Spayed female | Fasting Status:Fasted | Breed:Dachshund | Size (S/M/L):Small Health Status:Healthy | Gender:Spayed female | Fasting Status:Fasted | Breed:Miniature schnauzer | Size (S/M/L):Small Health Status:Healthy | Gender:Neutered male | Fasting Status:Fed | Breed:Dachshund | Size (S/M/L):Small Health Status:Healthy | Gender:Spayed female | Fasting Status:Fasted | Breed:Labrador retriever | Size (S/M/L):Large Health Status:Healthy | Gender:Neutered male | Fasting Status:Fasted | Breed:Labrador retriever | Size (S/M/L):Large Health Status:Healthy | Gender:Spayed female | Fasting Status:Fasted | Breed:Dachshund | Size (S/M/L):Small Health Status:Healthy | Gender:Neutered male | Fasting Status:Fasted | Breed:Flat coated retriever | Size (S/M/L):Large Health Status:Healthy | Gender:Spayed female | Fasting Status:Fed | Breed:Labrador retriever | Size (S/M/L):Large 1,2-Benzisothiazolin-3-one 437000.0000 473000.0000 488000.0000 189000.0000 488000.0000 515000.0000 475000.0000 484000.0000 264000.0000 429000.0000 471000.0000 273000.0000 433000.0000 180000.0000 411000.0000 216000.0000 304000.0000 479000.0000 512000.0000 337000.0000 206000.0000 261000.0000 435000.0000 279000.0000 2-AMINOPHENOL 423000.0000 1790000.0000 416000.0000 815000.0000 508000.0000 458000.0000 437000.0000 547000.0000 578000.0000 900000.0000 917000.0000 271000.0000 1230000.0000 673000.0000 418000.0000 682000.0000 697000.0000 240000.0000 867000.0000 1590000.0000 1400000.0000 878000.0000 973000.0000 597000.0000 2-Hydroxyphenylalanine 348000000.0000 447000000.0000 663000000.0000 495000000.0000 247000000.0000 607000000.0000 510000000.0000 438000000.0000 643000000.0000 609000000.0000 286000000.0000 418000000.0000 743000000.0000 725000000.0000 637000000.0000 690000000.0000 420000000.0000 546000000.0000 520000000.0000 710000000.0000 742000000.0000 379000000.0000 539000000.0000 456000000.0000 3,5-Di-tert-butylbenzaldehyde 1190000.0000 1270000.0000 1240000.0000 1470000.0000 1300000.0000 1340000.0000 1210000.0000 1240000.0000 1190000.0000 1280000.0000 1580000.0000 1230000.0000 1440000.0000 1340000.0000 1160000.0000 1190000.0000 1220000.0000 1360000.0000 1240000.0000 1490000.0000 1350000.0000 1210000.0000 1390000.0000 1110000.0000 3-HYDROXY-3-METHYLGLUTARATE 714000.0000 577000.0000 252000.0000 71600.0000 130000.0000 718000.0000 807000.0000 1080000.0000 524000.0000 202000.0000 683000.0000 536000.0000 106000.0000 130000.0000 821000.0000 152000.0000 288000.0000 774000.0000 239000.0000 220000.0000 142000.0000 167000.0000 315000.0000 413000.0000 3-HYDROXYKYNURENINE 32600.0000 64600.0000 108000.0000 99300.0000 68700.0000 20200.0000 136000.0000 101000.0000 432000.0000 247000.0000 27200.0000 95700.0000 238000.0000 82100.0000 317000.0000 206000.0000 190000.0000 64600.0000 93300.0000 132000.0000 254000.0000 132000.0000 57400.0000 168000.0000 3-METHOXYTYRAMINE 16100.0000 27000.0000 20900.0000 87000.0000 13900.0000 32100.0000 1370000.0000 600000.0000 128000.0000 99200.0000 31900.0000 191000.0000 14100.0000 41700.0000 33100.0000 33300.0000 59400.0000 51100.0000 30300.0000 52800.0000 8890.0000 40200.0000 122000.0000 32600.0000 3-UREIDOPROPIONATE 14400000.0000 11700000.0000 11800000.0000 12600000.0000 13300000.0000 27400000.0000 13500000.0000 17100000.0000 25000000.0000 10700000.0000 11600000.0000 13700000.0000 8840000.0000 9460000.0000 15000000.0000 6950000.0000 11200000.0000 11000000.0000 12300000.0000 26500000.0000 10700000.0000 13000000.0000 10600000.0000 7280000.0000 4-AMINOBUTANOATE (GABA) 162000000.0000 166000000.0000 133000000.0000 131000000.0000 96800000.0000 300000000.0000 484000000.0000 304000000.0000 86500000.0000 112000000.0000 295000000.0000 155000000.0000 163000000.0000 124000000.0000 136000000.0000 74000000.0000 84500000.0000 124000000.0000 104000000.0000 114000000.0000 123000000.0000 80300000.0000 85100000.0000 76800000.0000 4-GUANIDINOBUTANOATE 8210000.0000 9350000.0000 48500000.0000 10200000.0000 36500000.0000 21500000.0000 7170000.0000 11300000.0000 14400000.0000 9750000.0000 4310000.0000 22400000.0000 6180000.0000 5780000.0000 14100000.0000 15300000.0000 23000000.0000 18000000.0000 2690000.0000 8780000.0000 15800000.0000 9700000.0000 9860000.0000 3970000.0000 4-IMIDAZOLEACETIC ACID 1690000.0000 2940000.0000 3010000.0000 1980000.0000 2830000.0000 1780000.0000 847000.0000 2190000.0000 2310000.0000 3520000.0000 2960000.0000 2710000.0000 2870000.0000 4810000.0000 2270000.0000 2760000.0000 4330000.0000 2920000.0000 2760000.0000 6240000.0000 2640000.0000 1680000.0000 2450000.0000 2510000.0000 5-AMINOLEVULINIC ACID_R1 27600000.0000 47300000.0000 40100000.0000 15600000.0000 16200000.0000 11000000.0000 5480000.0000 7000000.0000 23200000.0000 46800000.0000 13900000.0000 134000000.0000 29000000.0000 27500000.0000 33300000.0000 48800000.0000 35600000.0000 35500000.0000 29400000.0000 51000000.0000 26000000.0000 15000000.0000 26800000.0000 31800000.0000 5-AMINOLEVULINIC ACID_R2 1530000.0000 46200000.0000 2920000.0000 15600000.0000 1380000.0000 11000000.0000 5480000.0000 3320000.0000 21900000.0000 45300000.0000 2050000.0000 132000000.0000 2220000.0000 26400000.0000 3200000.0000 47700000.0000 34600000.0000 34300000.0000 2280000.0000 49700000.0000 26000000.0000 2250000.0000 25800000.0000 31800000.0000 5-HYDROXY-L-TRYPTOPHAN 3050000.0000 2450000.0000 4390000.0000 2680000.0000 2190000.0000 4210000.0000 1560000.0000 3080000.0000 3280000.0000 6330000.0000 2590000.0000 2640000.0000 2920000.0000 2930000.0000 3730000.0000 4730000.0000 4870000.0000 3050000.0000 4380000.0000 3200000.0000 3210000.0000 3830000.0000 2210000.0000 2560000.0000 5-Hydroxymethyl-2-furaldehyde 65000000.0000 60200000.0000 20600000.0000 17100000.0000 20100000.0000 64600000.0000 37500000.0000 51200000.0000 35200000.0000 41100000.0000 36700000.0000 55600000.0000 17600000.0000 12400000.0000 11600000.0000 15500000.0000 17200000.0000 27500000.0000 13100000.0000 18800000.0000 11400000.0000 16100000.0000 13700000.0000 17500000.0000 5-OXO-L-PROLINE 115000000.0000 107000000.0000 93000000.0000 142000000.0000 125000000.0000 90100000.0000 99800000.0000 152000000.0000 155000000.0000 154000000.0000 137000000.0000 127000000.0000 150000000.0000 128000000.0000 119000000.0000 129000000.0000 134000000.0000 89300000.0000 128000000.0000 130000000.0000 163000000.0000 93000000.0000 156000000.0000 144000000.0000 6-DEOXY-HEXOSE 7020000.0000 12000000.0000 5570000.0000 21600000.0000 24100000.0000 3900000.0000 5060000.0000 3420000.0000 6760000.0000 7960000.0000 4190000.0000 2280000.0000 58500000.0000 33200000.0000 47200000.0000 32400000.0000 29200000.0000 18400000.0000 30900000.0000 56300000.0000 32200000.0000 40300000.0000 37600000.0000 43700000.0000 ADENINE 2840000.0000 2890000.0000 1950000.0000 2830000.0000 1500000.0000 1340000.0000 1520000.0000 934000.0000 534000.0000 962000.0000 4100000.0000 1710000.0000 2160000.0000 617000.0000 1080000.0000 1290000.0000 2050000.0000 888000.0000 1460000.0000 481000.0000 554000.0000 858000.0000 1590000.0000 1530000.0000 ADENOSINE 99500000.0000 138000000.0000 40000000.0000 256000000.0000 57900000.0000 954000.0000 4780000.0000 1950000.0000 3180000.0000 35700000.0000 129000000.0000 29700000.0000 42600000.0000 10600000.0000 44100000.0000 60700000.0000 51300000.0000 20600000.0000 79200000.0000 245000.0000 6430000.0000 24600000.0000 63800000.0000 91900000.0000 ALANINE/SARCOSINE 92200000.0000 73500000.0000 60900000.0000 106000000.0000 44100000.0000 33400000.0000 28300000.0000 21300000.0000 59800000.0000 69200000.0000 20100000.0000 86300000.0000 87100000.0000 70500000.0000 51500000.0000 53400000.0000 50700000.0000 45600000.0000 64300000.0000 56600000.0000 83900000.0000 52900000.0000 66200000.0000 68600000.0000 ALDO/KETO-HEXOSE 2100000000.0000 1700000000.0000 780000000.0000 516000000.0000 674000000.0000 2050000000.0000 1380000000.0000 1720000000.0000 885000000.0000 1100000000.0000 1240000000.0000 1940000000.0000 593000000.0000 483000000.0000 443000000.0000 562000000.0000 719000000.0000 634000000.0000 491000000.0000 510000000.0000 372000000.0000 585000000.0000 503000000.0000 555000000.0000 ALLANTOIN 58000000.0000 83700000.0000 61700000.0000 88700000.0000 75400000.0000 94700000.0000 45900000.0000 89000000.0000 110000000.0000 94200000.0000 66300000.0000 89400000.0000 85400000.0000 57700000.0000 113000000.0000 88400000.0000 86400000.0000 79900000.0000 61200000.0000 74600000.0000 70500000.0000 68600000.0000 61600000.0000 80900000.0000 Allopurinol 196000000.0000 153000000.0000 143000000.0000 171000000.0000 141000000.0000 164000000.0000 129000000.0000 140000000.0000 84900000.0000 80800000.0000 67500000.0000 95500000.0000 77700000.0000 74600000.0000 104000000.0000 64200000.0000 94800000.0000 106000000.0000 56800000.0000 60400000.0000 53500000.0000 115000000.0000 35200000.0000 50800000.0000 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 4700000.0000 4530000.0000 1060000.0000 6440000.0000 3670000.0000 7210000.0000 1010000.0000 6110000.0000 2950000.0000 2940000.0000 3480000.0000 8010000.0000 7020000.0000 872000.0000 9900000.0000 8990000.0000 2960000.0000 5790000.0000 830000.0000 625000.0000 2800000.0000 1510000.0000 2160000.0000 2610000.0000 Anthranilate 758000.0000 3030000.0000 1220000.0000 2300000.0000 1980000.0000 1540000.0000 1000000.0000 1150000.0000 1660000.0000 2140000.0000 995000.0000 1970000.0000 5380000.0000 5680000.0000 1700000.0000 6680000.0000 3390000.0000 2850000.0000 4780000.0000 3200000.0000 4640000.0000 4520000.0000 3900000.0000 4860000.0000 ASPARTATE 1010000.0000 1640000.0000 525000.0000 1180000.0000 968000.0000 1290000.0000 1370000.0000 2260000.0000 2670000.0000 2400000.0000 1740000.0000 1640000.0000 1410000.0000 680000.0000 2680000.0000 2190000.0000 1100000.0000 1630000.0000 1850000.0000 1380000.0000 1760000.0000 2680000.0000 1180000.0000 1440000.0000 BETAINE 2440000000.0000 1730000000.0000 1760000000.0000 6840000000.0000 1610000000.0000 2180000000.0000 3400000000.0000 3320000000.0000 1370000000.0000 2140000000.0000 6690000000.0000 2310000000.0000 2100000000.0000 1990000000.0000 2210000000.0000 1500000000.0000 1630000000.0000 1290000000.0000 1580000000.0000 2050000000.0000 1700000000.0000 1220000000.0000 2040000000.0000 2530000000.0000 Bis(2-ethylhexyl) phthalate 7310000.0000 8460000.0000 8790000.0000 12700000.0000 7930000.0000 8300000.0000 8090000.0000 9470000.0000 7390000.0000 8270000.0000 12500000.0000 8860000.0000 11500000.0000 9710000.0000 8410000.0000 8100000.0000 8860000.0000 12200000.0000 9200000.0000 14900000.0000 9320000.0000 8010000.0000 9110000.0000 7610000.0000 BOC-D-Phenylalanine 130000000.0000 140000000.0000 134000000.0000 160000000.0000 144000000.0000 141000000.0000 129000000.0000 138000000.0000 151000000.0000 137000000.0000 151000000.0000 122000000.0000 196000000.0000 123000000.0000 119000000.0000 146000000.0000 141000000.0000 174000000.0000 142000000.0000 179000000.0000 119000000.0000 139000000.0000 171000000.0000 146000000.0000 BOC-L-Tyrosine 167000000.0000 182000000.0000 173000000.0000 210000000.0000 191000000.0000 200000000.0000 186000000.0000 192000000.0000 200000000.0000 184000000.0000 210000000.0000 165000000.0000 232000000.0000 166000000.0000 156000000.0000 185000000.0000 188000000.0000 221000000.0000 184000000.0000 224000000.0000 161000000.0000 176000000.0000 209000000.0000 182000000.0000 BUTYROBETAINE 74700000.0000 63800000.0000 56200000.0000 56500000.0000 40300000.0000 50200000.0000 104000000.0000 61700000.0000 55400000.0000 71500000.0000 86700000.0000 125000000.0000 79000000.0000 98500000.0000 95000000.0000 72700000.0000 80300000.0000 74500000.0000 53900000.0000 125000000.0000 58900000.0000 66700000.0000 98300000.0000 101000000.0000 CARNOSINE 46100000.0000 67700000.0000 5960000.0000 11100000.0000 34800000.0000 74700000.0000 39800000.0000 60700000.0000 68000000.0000 71000000.0000 46000000.0000 55000000.0000 29100000.0000 30400000.0000 37200000.0000 39100000.0000 28600000.0000 40500000.0000 26100000.0000 32000000.0000 29900000.0000 29300000.0000 33400000.0000 32900000.0000 Choline 250000000.0000 186000000.0000 258000000.0000 260000000.0000 262000000.0000 254000000.0000 190000000.0000 237000000.0000 265000000.0000 178000000.0000 147000000.0000 214000000.0000 226000000.0000 201000000.0000 298000000.0000 194000000.0000 230000000.0000 222000000.0000 220000000.0000 242000000.0000 211000000.0000 294000000.0000 143000000.0000 173000000.0000 CITRATE 886000.0000 1000000.0000 650000.0000 957000.0000 1180000.0000 927000.0000 424000.0000 174000.0000 1160000.0000 1080000.0000 813000.0000 514000.0000 1170000.0000 498000.0000 1980000.0000 923000.0000 934000.0000 1400000.0000 851000.0000 419000.0000 524000.0000 998000.0000 709000.0000 943000.0000 CITRULLINE 122000000.0000 130000000.0000 87600000.0000 121000000.0000 88500000.0000 112000000.0000 71000000.0000 92800000.0000 181000000.0000 257000000.0000 93300000.0000 143000000.0000 144000000.0000 93600000.0000 159000000.0000 114000000.0000 77500000.0000 175000000.0000 76800000.0000 119000000.0000 196000000.0000 139000000.0000 103000000.0000 73600000.0000 CREATINE 142000000.0000 642000000.0000 612000000.0000 692000000.0000 279000000.0000 572000000.0000 1660000000.0000 1150000000.0000 155000000.0000 106000000.0000 30800000.0000 198000000.0000 139000000.0000 107000000.0000 340000000.0000 107000000.0000 184000000.0000 1060000000.0000 122000000.0000 180000000.0000 113000000.0000 315000000.0000 126000000.0000 98500000.0000 Creatine-D3 28300000.0000 17900000.0000 17500000.0000 18600000.0000 20700000.0000 18400000.0000 17200000.0000 15400000.0000 18500000.0000 18500000.0000 17700000.0000 17600000.0000 18400000.0000 20600000.0000 16800000.0000 18500000.0000 18500000.0000 17600000.0000 19900000.0000 20100000.0000 28800000.0000 22900000.0000 23800000.0000 22300000.0000 CREATININE 599000000.0000 1360000000.0000 571000000.0000 640000000.0000 557000000.0000 520000000.0000 557000000.0000 701000000.0000 1060000000.0000 1290000000.0000 860000000.0000 1190000000.0000 1290000000.0000 1020000000.0000 1340000000.0000 1290000000.0000 1220000000.0000 975000000.0000 850000000.0000 1150000000.0000 1300000000.0000 908000000.0000 1180000000.0000 1330000000.0000 CYTIDINE 6500000.0000 6250000.0000 8010000.0000 9930000.0000 11800000.0000 20400000.0000 9210000.0000 7400000.0000 9370000.0000 14400000.0000 9970000.0000 6440000.0000 12300000.0000 10300000.0000 11400000.0000 7110000.0000 9800000.0000 9950000.0000 6770000.0000 7630000.0000 10800000.0000 9060000.0000 8000000.0000 8590000.0000 Dibutyl phthalate 12400000.0000 13400000.0000 11900000.0000 14300000.0000 13000000.0000 13000000.0000 12100000.0000 12600000.0000 12200000.0000 12900000.0000 15500000.0000 11700000.0000 14200000.0000 12900000.0000 11300000.0000 12500000.0000 12300000.0000 14000000.0000 13100000.0000 15300000.0000 12300000.0000 11800000.0000 13600000.0000 11300000.0000 Dicyclohexyl phthalate 568000.0000 332000.0000 488000.0000 225000.0000 258000.0000 79700.0000 100000.0000 13800.0000 476000.0000 555000.0000 102000.0000 445000.0000 1430000.0000 214000.0000 61900.0000 726000.0000 136000.0000 951000.0000 192000.0000 259000.0000 96800.0000 464000.0000 270000.0000 418000.0000 Diphenylamine 1260000.0000 1100000.0000 1440000.0000 1030000.0000 674000.0000 606000.0000 656000.0000 442000.0000 1320000.0000 1430000.0000 644000.0000 1720000.0000 2090000.0000 938000.0000 751000.0000 1290000.0000 620000.0000 1490000.0000 654000.0000 1140000.0000 596000.0000 1240000.0000 583000.0000 1090000.0000 Dipropylene glycol 8180000.0000 7730000.0000 5520000.0000 6660000.0000 6670000.0000 5410000.0000 6110000.0000 5910000.0000 5980000.0000 5550000.0000 9320000.0000 7960000.0000 7350000.0000 7990000.0000 8330000.0000 8140000.0000 7880000.0000 7590000.0000 6830000.0000 5780000.0000 9800000.0000 7600000.0000 7450000.0000 8630000.0000 Dipropyleneglycol dibenzoate 1310000.0000 1440000.0000 1310000.0000 1650000.0000 1470000.0000 1670000.0000 1350000.0000 1680000.0000 1080000.0000 1330000.0000 1760000.0000 1350000.0000 1400000.0000 1590000.0000 1430000.0000 1330000.0000 1400000.0000 1410000.0000 1650000.0000 1660000.0000 1540000.0000 1360000.0000 1580000.0000 1220000.0000 D-Ribose 2560000.0000 2770000.0000 1690000.0000 2910000.0000 1750000.0000 2350000.0000 1570000.0000 2600000.0000 2450000.0000 1200000.0000 959000.0000 3200000.0000 1740000.0000 1040000.0000 2800000.0000 3810000.0000 1440000.0000 1100000.0000 2730000.0000 1810000.0000 3030000.0000 1820000.0000 858000.0000 1960000.0000 Formylkynurenine 2830000.0000 1960000.0000 2640000.0000 2220000.0000 3730000.0000 1780000.0000 1560000.0000 2220000.0000 1270000.0000 2230000.0000 1320000.0000 1570000.0000 1970000.0000 1620000.0000 1160000.0000 2000000.0000 1990000.0000 2240000.0000 2270000.0000 1660000.0000 3480000.0000 2520000.0000 3300000.0000 1920000.0000 GLYCINE 299000.0000 407000.0000 885000.0000 1370000.0000 384000.0000 533000.0000 1900000.0000 198000.0000 1190000.0000 1290000.0000 571000.0000 860000.0000 1310000.0000 1040000.0000 944000.0000 1150000.0000 562000.0000 1250000.0000 762000.0000 1070000.0000 1370000.0000 701000.0000 1520000.0000 925000.0000 HYPOXANTHINE 114000000.0000 182000000.0000 176000000.0000 184000000.0000 149000000.0000 211000000.0000 117000000.0000 207000000.0000 170000000.0000 89800000.0000 95200000.0000 114000000.0000 162000000.0000 172000000.0000 134000000.0000 111000000.0000 140000000.0000 162000000.0000 123000000.0000 203000000.0000 177000000.0000 175000000.0000 57900000.0000 70800000.0000 Isocytosine 4430000.0000 3840000.0000 5510000.0000 5720000.0000 7590000.0000 12600000.0000 5940000.0000 5120000.0000 5790000.0000 9330000.0000 5990000.0000 3220000.0000 7290000.0000 6600000.0000 7300000.0000 4640000.0000 6110000.0000 5960000.0000 4150000.0000 4180000.0000 6980000.0000 5820000.0000 5210000.0000 5860000.0000 Isovalerylcarnitine 6260000.0000 5170000.0000 16000000.0000 26300000.0000 76000000.0000 11000000.0000 4780000.0000 13200000.0000 22300000.0000 4760000.0000 3710000.0000 9600000.0000 3400000.0000 10800000.0000 33700000.0000 8590000.0000 9180000.0000 5280000.0000 9990000.0000 17400000.0000 8330000.0000 6330000.0000 6840000.0000 7850000.0000 Kynurenic Acid 31000000.0000 24900000.0000 33700000.0000 74400000.0000 56900000.0000 70400000.0000 15900000.0000 32400000.0000 16600000.0000 57200000.0000 15800000.0000 65200000.0000 112000000.0000 13900000.0000 53500000.0000 122000000.0000 39000000.0000 22800000.0000 58800000.0000 13900000.0000 54500000.0000 78400000.0000 56200000.0000 16700000.0000 L-(+)-Lactic Acid 372000.0000 642000.0000 431000.0000 878000.0000 719000.0000 223000.0000 283000.0000 152000.0000 212000.0000 461000.0000 226000.0000 564000.0000 575000.0000 449000.0000 530000.0000 507000.0000 540000.0000 179000.0000 165000.0000 376000.0000 358000.0000 685000.0000 567000.0000 433000.0000 L-ARGININE 131000000.0000 114000000.0000 159000000.0000 150000000.0000 131000000.0000 129000000.0000 149000000.0000 143000000.0000 172000000.0000 195000000.0000 92500000.0000 161000000.0000 114000000.0000 101000000.0000 122000000.0000 118000000.0000 97000000.0000 173000000.0000 134000000.0000 149000000.0000 116000000.0000 135000000.0000 134000000.0000 108000000.0000 L-CARNITINE 927000000.0000 435000000.0000 797000000.0000 1110000000.0000 512000000.0000 747000000.0000 1010000000.0000 686000000.0000 405000000.0000 390000000.0000 665000000.0000 602000000.0000 693000000.0000 793000000.0000 1280000000.0000 503000000.0000 811000000.0000 532000000.0000 573000000.0000 904000000.0000 516000000.0000 528000000.0000 709000000.0000 714000000.0000 LEUCINE 6440000000.0000 6260000000.0000 9240000000.0000 5810000000.0000 3540000000.0000 9150000000.0000 15900000000.0000 11000000000.0000 5630000000.0000 5520000000.0000 6670000000.0000 10700000000.0000 7530000000.0000 6100000000.0000 4840000000.0000 4370000000.0000 3430000000.0000 5840000000.0000 6130000000.0000 5340000000.0000 5130000000.0000 3420000000.0000 4690000000.0000 4690000000.0000 L-GLUTAMINE 730000000.0000 612000000.0000 455000000.0000 533000000.0000 450000000.0000 568000000.0000 417000000.0000 515000000.0000 694000000.0000 750000000.0000 497000000.0000 701000000.0000 483000000.0000 509000000.0000 377000000.0000 416000000.0000 459000000.0000 505000000.0000 477000000.0000 495000000.0000 580000000.0000 425000000.0000 632000000.0000 466000000.0000 L-HISTIDINE 46700000.0000 46600000.0000 41800000.0000 44100000.0000 41900000.0000 42000000.0000 57600000.0000 58900000.0000 40600000.0000 45000000.0000 42600000.0000 50700000.0000 45900000.0000 55100000.0000 54100000.0000 44800000.0000 46900000.0000 43900000.0000 47700000.0000 60000000.0000 53000000.0000 46500000.0000 48300000.0000 48700000.0000 L-KYNURENINE 22300000.0000 40700000.0000 30700000.0000 48400000.0000 40900000.0000 28100000.0000 14400000.0000 30000000.0000 62100000.0000 73700000.0000 12000000.0000 29800000.0000 73600000.0000 46100000.0000 55500000.0000 84400000.0000 66800000.0000 35700000.0000 75100000.0000 72900000.0000 83500000.0000 94600000.0000 26300000.0000 47700000.0000 L-Leucine 13C6 148000000.0000 97400000.0000 91800000.0000 108000000.0000 115000000.0000 95600000.0000 89700000.0000 86600000.0000 103000000.0000 101000000.0000 101000000.0000 90900000.0000 95700000.0000 102000000.0000 102000000.0000 103000000.0000 103000000.0000 104000000.0000 96400000.0000 105000000.0000 162000000.0000 133000000.0000 122000000.0000 120000000.0000 L-Leucine-D10 65400000.0000 43000000.0000 39500000.0000 49000000.0000 50600000.0000 41800000.0000 37900000.0000 37300000.0000 46300000.0000 44500000.0000 45400000.0000 39300000.0000 42700000.0000 44600000.0000 44300000.0000 44600000.0000 45100000.0000 46600000.0000 41600000.0000 47900000.0000 71400000.0000 57600000.0000 55100000.0000 52000000.0000 L-METHIONINE 246000000.0000 418000000.0000 335000000.0000 694000000.0000 204000000.0000 188000000.0000 407000000.0000 213000000.0000 218000000.0000 199000000.0000 149000000.0000 579000000.0000 621000000.0000 326000000.0000 792000000.0000 198000000.0000 314000000.0000 324000000.0000 221000000.0000 498000000.0000 528000000.0000 263000000.0000 190000000.0000 304000000.0000 L-Phenylalanine 13C6 128000000.0000 85200000.0000 82700000.0000 95100000.0000 91500000.0000 87800000.0000 87400000.0000 82300000.0000 87400000.0000 84500000.0000 90500000.0000 84500000.0000 84500000.0000 84500000.0000 81800000.0000 84300000.0000 85300000.0000 87100000.0000 82400000.0000 92100000.0000 133000000.0000 106000000.0000 105000000.0000 99300000.0000 L-PROLINE 1900000000.0000 2320000000.0000 2750000000.0000 2250000000.0000 1150000000.0000 1330000000.0000 1370000000.0000 1150000000.0000 1850000000.0000 2280000000.0000 1110000000.0000 2390000000.0000 2950000000.0000 2200000000.0000 2290000000.0000 2730000000.0000 2420000000.0000 1790000000.0000 2240000000.0000 2430000000.0000 2500000000.0000 1380000000.0000 2010000000.0000 2180000000.0000 L-SERINE 4190000.0000 3370000.0000 5180000.0000 3300000.0000 2080000.0000 3540000.0000 3040000.0000 2550000.0000 4990000.0000 6710000.0000 2000000.0000 3720000.0000 2750000.0000 5110000.0000 3230000.0000 4120000.0000 1980000.0000 4360000.0000 4000000.0000 5050000.0000 5780000.0000 2280000.0000 4410000.0000 3030000.0000 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 3190000000.0000 2450000000.0000 3320000000.0000 4110000000.0000 1820000000.0000 3390000000.0000 5510000000.0000 4490000000.0000 2200000000.0000 2240000000.0000 3800000000.0000 4480000000.0000 2690000000.0000 2290000000.0000 2080000000.0000 2060000000.0000 1850000000.0000 2150000000.0000 2140000000.0000 2190000000.0000 2010000000.0000 1800000000.0000 1870000000.0000 1690000000.0000 LysoPC (16:0) 487000000.0000 258000000.0000 543000000.0000 258000000.0000 202000000.0000 42500000.0000 80200000.0000 52200000.0000 452000000.0000 494000000.0000 77100000.0000 550000000.0000 763000000.0000 308000000.0000 108000000.0000 611000000.0000 171000000.0000 491000000.0000 185000000.0000 185000000.0000 168000000.0000 363000000.0000 198000000.0000 458000000.0000 LysoPC (16:1) 37400000.0000 12700000.0000 39900000.0000 8960000.0000 20300000.0000 4140000.0000 3290000.0000 1670000.0000 23500000.0000 26800000.0000 2500000.0000 38100000.0000 39500000.0000 15200000.0000 4080000.0000 35000000.0000 12400000.0000 33400000.0000 13800000.0000 10800000.0000 11400000.0000 15300000.0000 10100000.0000 18700000.0000 LysoPC (18:0) 608000000.0000 374000000.0000 713000000.0000 445000000.0000 234000000.0000 98700000.0000 153000000.0000 49100000.0000 641000000.0000 640000000.0000 109000000.0000 683000000.0000 1100000000.0000 342000000.0000 260000000.0000 585000000.0000 176000000.0000 758000000.0000 169000000.0000 171000000.0000 279000000.0000 499000000.0000 250000000.0000 447000000.0000 LysoPE (18:0) 19500000.0000 10300000.0000 17200000.0000 10400000.0000 7760000.0000 2530000.0000 4490000.0000 2150000.0000 16300000.0000 20900000.0000 3240000.0000 17300000.0000 38100000.0000 12400000.0000 9280000.0000 24300000.0000 5300000.0000 23000000.0000 6860000.0000 4420000.0000 8040000.0000 12100000.0000 7820000.0000 14500000.0000 LysoPE (18:1) 10100000.0000 4860000.0000 6090000.0000 3650000.0000 5770000.0000 1390000.0000 1400000.0000 449000.0000 5270000.0000 6860000.0000 1040000.0000 8170000.0000 17200000.0000 7110000.0000 3130000.0000 14100000.0000 4440000.0000 15800000.0000 6600000.0000 2440000.0000 3610000.0000 3000000.0000 2430000.0000 7060000.0000 LysoPE (20:4)_R1 16100000.0000 10100000.0000 12200000.0000 5900000.0000 5500000.0000 1680000.0000 1830000.0000 1170000.0000 14700000.0000 17500000.0000 1890000.0000 15400000.0000 20500000.0000 9900000.0000 3020000.0000 20000000.0000 3160000.0000 5590000.0000 6290000.0000 2340000.0000 3830000.0000 4150000.0000 2550000.0000 11700000.0000 LysoPE (20:4)_R2 1420000.0000 5630000.0000 9700000.0000 5850000.0000 784000.0000 385000.0000 1830000.0000 786000.0000 11000000.0000 1120000.0000 419000.0000 11200000.0000 16100000.0000 8170000.0000 2320000.0000 11800000.0000 391000.0000 5570000.0000 1540000.0000 2330000.0000 3830000.0000 398000.0000 1380000.0000 9020000.0000 LysoPE (22:4) 654000.0000 695000.0000 103000.0000 312000.0000 580000.0000 195000.0000 10100.0000 68200.0000 422000.0000 638000.0000 65400.0000 302000.0000 1610000.0000 406000.0000 875000.0000 2120000.0000 79800.0000 209000.0000 190000.0000 32400.0000 562000.0000 101000.0000 157000.0000 455000.0000 LysoPE (22:6) 764000.0000 1750000.0000 6240000.0000 1040000.0000 511000.0000 125000.0000 921000.0000 144000.0000 5490000.0000 3420000.0000 119000.0000 7670000.0000 1610000.0000 2290000.0000 2340000.0000 1060000.0000 1350000.0000 10000000.0000 629000.0000 2250000.0000 330000.0000 3320000.0000 2310000.0000 549000.0000 Methionine Sulfoxide 211000000.0000 218000000.0000 197000000.0000 147000000.0000 102000000.0000 164000000.0000 163000000.0000 138000000.0000 160000000.0000 186000000.0000 124000000.0000 244000000.0000 143000000.0000 171000000.0000 122000000.0000 163000000.0000 199000000.0000 163000000.0000 156000000.0000 244000000.0000 221000000.0000 162000000.0000 143000000.0000 173000000.0000 METHYL BETA-D-GALACTOSIDE 10300.0000 113000.0000 215000.0000 1510000.0000 1260000.0000 3400.0000 119000.0000 11300.0000 120000.0000 68800.0000 4530.0000 8290.0000 1330000.0000 996000.0000 1160000.0000 8000000.0000 2460000.0000 78500000.0000 351000.0000 807000.0000 493000.0000 1420000.0000 371000.0000 767000.0000 METHYL INDOLE-3-ACETATE 105000.0000 845000.0000 3190000.0000 870000.0000 2530000.0000 2880000.0000 2550.0000 89600.0000 8260000.0000 12800000.0000 2010000.0000 3080000.0000 12200000.0000 1140000.0000 12700000.0000 2490000.0000 11000000.0000 15000000.0000 7730000.0000 1820000.0000 4330000.0000 11300000.0000 5140000.0000 9560000.0000 METHYL JASMONATE 469000.0000 463000.0000 447000.0000 472000.0000 406000.0000 505000.0000 457000.0000 415000.0000 504000.0000 489000.0000 552000.0000 430000.0000 522000.0000 434000.0000 436000.0000 457000.0000 466000.0000 504000.0000 434000.0000 554000.0000 489000.0000 455000.0000 532000.0000 472000.0000 Monobutyl phthalate 1530000.0000 1580000.0000 1480000.0000 1720000.0000 1530000.0000 1680000.0000 1520000.0000 1450000.0000 1690000.0000 1610000.0000 1820000.0000 1650000.0000 1790000.0000 1670000.0000 1580000.0000 1510000.0000 1600000.0000 1740000.0000 1570000.0000 1730000.0000 1620000.0000 1610000.0000 1720000.0000 1620000.0000 N(PAI)-METHYL-L-HISTIDINE 146000000.0000 161000000.0000 247000000.0000 199000000.0000 228000000.0000 286000000.0000 261000000.0000 208000000.0000 249000000.0000 221000000.0000 281000000.0000 202000000.0000 234000000.0000 177000000.0000 405000000.0000 290000000.0000 189000000.0000 265000000.0000 170000000.0000 286000000.0000 335000000.0000 145000000.0000 210000000.0000 314000000.0000 N1-Methyl-4-pyridone-5-carboxamide 709000.0000 1490000.0000 1750000.0000 868000.0000 816000.0000 2110000.0000 2820000.0000 284000.0000 2110000.0000 1930000.0000 2850000.0000 909000.0000 858000.0000 1160000.0000 1570000.0000 730000.0000 1370000.0000 564000.0000 1100000.0000 1580000.0000 1160000.0000 4720000.0000 609000.0000 503000.0000 N-Acetyl-Arginine 413000.0000 521000.0000 805000.0000 2170000.0000 793000.0000 333000.0000 743000.0000 458000.0000 1200000.0000 575000.0000 430000.0000 705000.0000 792000.0000 405000.0000 644000.0000 551000.0000 547000.0000 414000.0000 634000.0000 669000.0000 641000.0000 627000.0000 550000.0000 496000.0000 N-ACETYL-L-ALANINE 4500000.0000 5580000.0000 4040000.0000 6910000.0000 4870000.0000 5630000.0000 4130000.0000 5720000.0000 4990000.0000 4940000.0000 3730000.0000 5320000.0000 4220000.0000 3940000.0000 4730000.0000 4760000.0000 4940000.0000 4280000.0000 3910000.0000 4690000.0000 4600000.0000 3040000.0000 3150000.0000 4220000.0000 N-ACETYL-L-ASPARTIC ACID 351000.0000 394000.0000 392000.0000 508000.0000 544000.0000 470000.0000 516000.0000 449000.0000 553000.0000 568000.0000 351000.0000 541000.0000 621000.0000 803000.0000 633000.0000 701000.0000 852000.0000 1280000.0000 679000.0000 830000.0000 591000.0000 1490000.0000 954000.0000 998000.0000 N-ACETYLPUTRESCINE 964000.0000 2330000.0000 846000.0000 1670000.0000 1550000.0000 571000.0000 676000.0000 62800.0000 1320000.0000 1250000.0000 738000.0000 1510000.0000 2030000.0000 1220000.0000 3210000.0000 1920000.0000 2080000.0000 1410000.0000 1550000.0000 263000.0000 940000.0000 848000.0000 551000.0000 1010000.0000 N-ALPHA-ACETYL-L-LYSINE 16200000.0000 15200000.0000 12000000.0000 20300000.0000 8440000.0000 10100000.0000 16600000.0000 12500000.0000 9060000.0000 7440000.0000 9120000.0000 24100000.0000 10300000.0000 9460000.0000 16200000.0000 17500000.0000 11500000.0000 8690000.0000 12900000.0000 13200000.0000 12900000.0000 8700000.0000 7010000.0000 8970000.0000 N-BOC-L-Aspartic Acid 41400000.0000 28600000.0000 27800000.0000 33400000.0000 29900000.0000 29500000.0000 30200000.0000 27800000.0000 32000000.0000 30700000.0000 30300000.0000 28200000.0000 31200000.0000 30200000.0000 26200000.0000 27300000.0000 26600000.0000 32500000.0000 28600000.0000 34400000.0000 44800000.0000 34500000.0000 39100000.0000 34200000.0000 N-BOC-L-Tryptophan 64800000.0000 53100000.0000 62200000.0000 54000000.0000 55500000.0000 47100000.0000 50700000.0000 48500000.0000 70800000.0000 64700000.0000 56100000.0000 51000000.0000 118000000.0000 40500000.0000 32000000.0000 78700000.0000 48200000.0000 98600000.0000 42300000.0000 55600000.0000 40600000.0000 68500000.0000 72400000.0000 72100000.0000 N-Butylbenzenesulfonamide 664000.0000 627000.0000 684000.0000 694000.0000 698000.0000 742000.0000 651000.0000 672000.0000 737000.0000 764000.0000 688000.0000 690000.0000 737000.0000 727000.0000 682000.0000 705000.0000 672000.0000 762000.0000 707000.0000 774000.0000 702000.0000 642000.0000 736000.0000 604000.0000 NICOTINAMIDE 15300000.0000 33900000.0000 90200000.0000 7970000.0000 9350000.0000 17800000.0000 61100000.0000 15000000.0000 32600000.0000 61700000.0000 11400000.0000 32900000.0000 30800000.0000 79900000.0000 30200000.0000 18900000.0000 53100000.0000 19500000.0000 118000000.0000 58900000.0000 49600000.0000 977000000.0000 23000000.0000 10300000.0000 N-METHYL-D-ASPARTIC ACID_R1 32200000.0000 20100000.0000 30800000.0000 20400000.0000 17300000.0000 30500000.0000 38500000.0000 35600000.0000 17400000.0000 12200000.0000 11800000.0000 20100000.0000 12900000.0000 18100000.0000 20800000.0000 10800000.0000 13000000.0000 18100000.0000 12500000.0000 20800000.0000 18500000.0000 23000000.0000 16200000.0000 18100000.0000 N-METHYL-D-ASPARTIC ACID_R2 31900000.0000 20100000.0000 30800000.0000 20400000.0000 17200000.0000 30500000.0000 38500000.0000 35400000.0000 4180000.0000 3920000.0000 11800000.0000 6080000.0000 3430000.0000 2520000.0000 5080000.0000 3720000.0000 3170000.0000 2280000.0000 2550000.0000 3240000.0000 3170000.0000 2370000.0000 2560000.0000 2750000.0000 N-Methylnicotinamide 8520000.0000 44100000.0000 23200000.0000 5790000.0000 5300000.0000 27000000.0000 14200000.0000 1040000.0000 17300000.0000 20000000.0000 11800000.0000 49300000.0000 15500000.0000 27200000.0000 14400000.0000 16800000.0000 28300000.0000 17000000.0000 26500000.0000 39700000.0000 28200000.0000 57500000.0000 9840000.0000 8350000.0000 Pantothenic Acid 3610000.0000 13300000.0000 4030000.0000 3530000.0000 2540000.0000 2490000.0000 2620000.0000 3420000.0000 4910000.0000 6590000.0000 1790000.0000 2050000.0000 2840000.0000 8080000.0000 3580000.0000 3280000.0000 8900000.0000 1420000.0000 10400000.0000 6270000.0000 13300000.0000 12800000.0000 2010000.0000 1770000.0000 PEG n5 1830000.0000 1820000.0000 2340000.0000 3270000.0000 2760000.0000 15400000.0000 6100000.0000 5600000.0000 11300000.0000 9170000.0000 4310000.0000 10200000.0000 3710000.0000 1880000.0000 2510000.0000 2830000.0000 2440000.0000 3510000.0000 3640000.0000 1830000.0000 1900000.0000 2700000.0000 2370000.0000 2110000.0000 PHENETHYLAMINE 1530000.0000 1620000.0000 1500000.0000 1440000.0000 1120000.0000 1500000.0000 1690000.0000 1140000.0000 1130000.0000 1670000.0000 1730000.0000 2020000.0000 1710000.0000 1710000.0000 1750000.0000 2130000.0000 1880000.0000 1900000.0000 1630000.0000 1870000.0000 1800000.0000 1700000.0000 1650000.0000 1850000.0000 Phenylalanine 1340000000.0000 1600000000.0000 2000000000.0000 1670000000.0000 1130000000.0000 2030000000.0000 2450000000.0000 2330000000.0000 2130000000.0000 1840000000.0000 1140000000.0000 1690000000.0000 2020000000.0000 2060000000.0000 1860000000.0000 1380000000.0000 1600000000.0000 1680000000.0000 1520000000.0000 2040000000.0000 2120000000.0000 1230000000.0000 1510000000.0000 1700000000.0000 PIPECOLATE/L-PIPECOLIC ACID 31600000.0000 36900000.0000 42500000.0000 335000000.0000 21200000.0000 23600000.0000 41600000.0000 33700000.0000 34600000.0000 25800000.0000 26100000.0000 56500000.0000 29000000.0000 29700000.0000 3960000.0000 75900000.0000 34600000.0000 34900000.0000 22500000.0000 38600000.0000 37800000.0000 34100000.0000 32300000.0000 22700000.0000 Proprionylcarnitine 23800000.0000 11000000.0000 22900000.0000 22700000.0000 15500000.0000 20600000.0000 22200000.0000 30800000.0000 8980000.0000 6110000.0000 7560000.0000 20000000.0000 8510000.0000 16000000.0000 24300000.0000 11100000.0000 11200000.0000 9100000.0000 8710000.0000 17100000.0000 8860000.0000 12300000.0000 7470000.0000 9300000.0000 PYRIDOXAL 2890000.0000 5580000.0000 3770000.0000 3850000.0000 1030000.0000 3510000.0000 7180000.0000 2600000.0000 5320000.0000 5970000.0000 4060000.0000 3270000.0000 8930000.0000 5230000.0000 5260000.0000 11800000.0000 5620000.0000 2690000.0000 4450000.0000 8010000.0000 12900000.0000 11100000.0000 7820000.0000 4410000.0000 SEROTONIN 13400000.0000 23300000.0000 33100000.0000 26700000.0000 15000000.0000 36300000.0000 23200000.0000 11500000.0000 12300000.0000 19000000.0000 32600000.0000 17500000.0000 34000000.0000 12300000.0000 17100000.0000 13600000.0000 31100000.0000 20200000.0000 15300000.0000 10800000.0000 11900000.0000 32300000.0000 19800000.0000 31700000.0000 SEROTONIN-NH3 13700000.0000 22500000.0000 34300000.0000 25900000.0000 15300000.0000 35700000.0000 22500000.0000 11600000.0000 12300000.0000 19000000.0000 32100000.0000 17300000.0000 32200000.0000 12000000.0000 18100000.0000 15400000.0000 31300000.0000 19400000.0000 16800000.0000 10600000.0000 12400000.0000 33000000.0000 19300000.0000 32900000.0000 Source Fragment TRP 2960000.0000 2580000.0000 3560000.0000 3180000.0000 2210000.0000 2360000.0000 1490000.0000 2820000.0000 2910000.0000 3140000.0000 1120000.0000 2650000.0000 3000000.0000 3600000.0000 3650000.0000 3480000.0000 3230000.0000 1970000.0000 3620000.0000 4220000.0000 3450000.0000 2510000.0000 1970000.0000 2320000.0000 Sphingosine (d18:1) 327000.0000 187000.0000 272000.0000 269000.0000 61200.0000 233000.0000 155000.0000 148000.0000 63100.0000 31200.0000 91600.0000 40600.0000 240000.0000 152000.0000 93000.0000 385000.0000 57800.0000 125000.0000 124000.0000 28600.0000 131000.0000 361000.0000 99700.0000 61200.0000 SUCCINATE 432000.0000 538000.0000 388000.0000 518000.0000 655000.0000 633000.0000 339000.0000 525000.0000 515000.0000 555000.0000 476000.0000 719000.0000 228000.0000 954000.0000 625000.0000 440000.0000 530000.0000 601000.0000 347000.0000 192000.0000 255000.0000 808000.0000 589000.0000 649000.0000 Sulcatol 1060000.0000 990000.0000 1080000.0000 1230000.0000 1100000.0000 1150000.0000 1070000.0000 1060000.0000 1030000.0000 1100000.0000 1160000.0000 1190000.0000 1150000.0000 1230000.0000 1150000.0000 1090000.0000 1120000.0000 1190000.0000 1110000.0000 1060000.0000 1150000.0000 1130000.0000 1180000.0000 1170000.0000 TAURINE 15600000.0000 14000000.0000 17500000.0000 12800000.0000 22100000.0000 17400000.0000 19500000.0000 25000000.0000 10300000.0000 9400000.0000 13300000.0000 15600000.0000 8990000.0000 13400000.0000 22500000.0000 7660000.0000 12900000.0000 2360000.0000 10900000.0000 19200000.0000 13600000.0000 31300000.0000 7610000.0000 9110000.0000 Taurochenodesoxycholic acid (T-CDCA) 4710000.0000 11400.0000 2130000.0000 241000.0000 40500.0000 4410.0000 5680.0000 10800.0000 30600.0000 16000.0000 2380.0000 700000.0000 2810000.0000 422000.0000 7520000.0000 3930000.0000 4600000.0000 6380.0000 485000.0000 703000.0000 40600.0000 85500.0000 43000.0000 590000.0000 Taurocholic acid (TCA)_R1 27900000.0000 562000.0000 12800000.0000 2890000.0000 2250000.0000 5500000.0000 1040000.0000 1540000.0000 911000.0000 592000.0000 308000.0000 4750000.0000 11800000.0000 3070000.0000 38900000.0000 13500000.0000 17600000.0000 68600.0000 3860000.0000 4580000.0000 359000.0000 1070000.0000 441000.0000 6280000.0000 Taurocholic acid (TCA)_R2 21700000.0000 430000.0000 10200000.0000 2230000.0000 1790000.0000 4240000.0000 791000.0000 1240000.0000 647000.0000 458000.0000 231000.0000 3380000.0000 8690000.0000 2350000.0000 31000000.0000 10900000.0000 13500000.0000 77200.0000 3050000.0000 3610000.0000 359000.0000 842000.0000 313000.0000 5130000.0000 Taurocholic acid (TCA)_R3 20900000.0000 443000.0000 10500000.0000 2020000.0000 1760000.0000 4110000.0000 897000.0000 1330000.0000 635000.0000 258000.0000 126000.0000 3840000.0000 7690000.0000 2280000.0000 28400000.0000 11100000.0000 13200000.0000 64500.0000 3260000.0000 3140000.0000 333000.0000 855000.0000 230000.0000 5330000.0000 Taurocholic acid (TCA)_R4 9920000.0000 165000.0000 4700000.0000 1060000.0000 789000.0000 1890000.0000 354000.0000 624000.0000 267000.0000 53100.0000 22300.0000 1590000.0000 3810000.0000 1070000.0000 14000000.0000 5110000.0000 6260000.0000 17200.0000 1440000.0000 1610000.0000 55900.0000 120000.0000 37600.0000 2420000.0000 Taurocholic acid (TCA)_R5 6460000.0000 34000.0000 2780000.0000 738000.0000 584000.0000 1440000.0000 207000.0000 160000.0000 118000.0000 53100.0000 12700.0000 1090000.0000 2680000.0000 830000.0000 7510000.0000 3120000.0000 3930000.0000 2790.0000 944000.0000 1170000.0000 22500.0000 110000.0000 33300.0000 1420000.0000 Taurodeoxycholic Acid (T-DCA)_R1 14700000.0000 1530.0000 5840000.0000 1300000.0000 4250.0000 1910.0000 1720.0000 328000.0000 208000.0000 106000.0000 11200.0000 2960000.0000 12000000.0000 44900.0000 15300000.0000 6140000.0000 10800000.0000 17800.0000 1870000.0000 174000.0000 188000.0000 24300.0000 321000.0000 6730000.0000 Taurodeoxycholic Acid (T-DCA)_R2 1360000.0000 2490.0000 534000.0000 20800.0000 2740.0000 2100.0000 2200.0000 3740.0000 5950.0000 1520.0000 280000.0000 788000.0000 48100.0000 3520000.0000 1720000.0000 2140000.0000 1880.0000 178000.0000 99500.0000 6460.0000 14700.0000 10100.0000 235000.0000 Tetrahydrothiophene-1-oxide 768000.0000 503000.0000 503000.0000 551000.0000 530000.0000 463000.0000 517000.0000 504000.0000 546000.0000 584000.0000 457000.0000 526000.0000 475000.0000 587000.0000 474000.0000 522000.0000 437000.0000 560000.0000 523000.0000 629000.0000 938000.0000 622000.0000 756000.0000 651000.0000 Texanol 437000.0000 536000.0000 417000.0000 832000.0000 453000.0000 511000.0000 573000.0000 228000.0000 549000.0000 521000.0000 716000.0000 569000.0000 772000.0000 551000.0000 548000.0000 550000.0000 547000.0000 733000.0000 536000.0000 701000.0000 563000.0000 546000.0000 698000.0000 502000.0000 THREONINE/HOMOSERINE_R1 148000000.0000 162000000.0000 68200000.0000 168000000.0000 62100000.0000 202000000.0000 147000000.0000 216000000.0000 137000000.0000 109000000.0000 111000000.0000 157000000.0000 128000000.0000 194000000.0000 116000000.0000 95400000.0000 94900000.0000 129000000.0000 87400000.0000 132000000.0000 152000000.0000 124000000.0000 111000000.0000 82600000.0000 THREONINE/HOMOSERINE_R2 36700000.0000 23400000.0000 186000000.0000 123000000.0000 62100000.0000 202000000.0000 34700000.0000 184000000.0000 35100000.0000 72300000.0000 78200000.0000 8250000.0000 47100000.0000 194000000.0000 36200000.0000 36800000.0000 46100000.0000 129000000.0000 32100000.0000 64000000.0000 49400000.0000 124000000.0000 27900000.0000 68300000.0000 TRANS-CINNAMATE 519000.0000 454000.0000 489000.0000 601000.0000 485000.0000 498000.0000 396000.0000 499000.0000 333000.0000 467000.0000 488000.0000 473000.0000 449000.0000 388000.0000 376000.0000 478000.0000 441000.0000 487000.0000 541000.0000 453000.0000 436000.0000 394000.0000 371000.0000 348000.0000 Triethyl phosphate 2740000.0000 2510000.0000 2250000.0000 2270000.0000 2480000.0000 2360000.0000 2580000.0000 2610000.0000 2620000.0000 2240000.0000 2420000.0000 2420000.0000 2600000.0000 2620000.0000 2790000.0000 2280000.0000 2610000.0000 2370000.0000 2120000.0000 2040000.0000 2380000.0000 2480000.0000 2580000.0000 2800000.0000 Tryptophan 1420000000.0000 1380000000.0000 1740000000.0000 1680000000.0000 1130000000.0000 1240000000.0000 733000000.0000 1380000000.0000 1550000000.0000 1610000000.0000 597000000.0000 1400000000.0000 1610000000.0000 1890000000.0000 1780000000.0000 1740000000.0000 1650000000.0000 1080000000.0000 1730000000.0000 2320000000.0000 1820000000.0000 1320000000.0000 1040000000.0000 1130000000.0000 TYRAMINE 63000.0000 111000.0000 125000.0000 29600.0000 38100.0000 85200.0000 1010000.0000 22200.0000 2530000.0000 137000.0000 33500.0000 29200.0000 112000.0000 469000.0000 18100.0000 56200.0000 36200.0000 37400.0000 245000.0000 25400.0000 8510.0000 152000.0000 57100.0000 11100.0000 URACIL 3860000.0000 4750000.0000 3220000.0000 3490000.0000 4990000.0000 8780000.0000 3810000.0000 5930000.0000 3560000.0000 3420000.0000 3310000.0000 3140000.0000 3510000.0000 2820000.0000 2130000.0000 2110000.0000 2710000.0000 3830000.0000 1920000.0000 5700000.0000 3080000.0000 3280000.0000 2390000.0000 2190000.0000 URATE 14500000.0000 21400000.0000 8520000.0000 20100000.0000 25100000.0000 21300000.0000 23900000.0000 19100000.0000 26800000.0000 15500000.0000 12100000.0000 19100000.0000 28000000.0000 25800000.0000 26000000.0000 23700000.0000 19800000.0000 22900000.0000 16200000.0000 24700000.0000 19600000.0000 14900000.0000 22500000.0000 19000000.0000 URIDINE 244000.0000 161000.0000 384000.0000 184000.0000 286000.0000 202000.0000 347000.0000 135000.0000 311000.0000 175000.0000 63600.0000 60500.0000 66900.0000 156000.0000 211000.0000 24300.0000 55400.0000 112000.0000 7600.0000 6170.0000 35600.0000 28000.0000 36300.0000 27400.0000 UROCANATE 7770000.0000 7930000.0000 829000.0000 8510000.0000 9210000.0000 5870000.0000 8410000.0000 7030000.0000 9430000.0000 11000000.0000 7810000.0000 10600000.0000 8760000.0000 8750000.0000 8770000.0000 11100000.0000 9860000.0000 7020000.0000 10800000.0000 10300000.0000 6560000.0000 5800000.0000 10400000.0000 8870000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum 1,2-Benzisothiazolin-3-one 9.94 17520 152.0162 2-AMINOPHENOL 1.74 5801 110.0601 2-Hydroxyphenylalanine 3.34 6950574 182.0809 3,5-Di-tert-butylbenzaldehyde 14.29 6440942 219.1738 3-HYDROXY-3-METHYLGLUTARATE 2.94 1662 185.0416 3-HYDROXYKYNURENINE 3.14 89 225.0864 3-METHOXYTYRAMINE 6.28 1669 168.1015 3-UREIDOPROPIONATE 1.2 111 133.0605 4-AMINOBUTANOATE (GABA) 0.81 119 104.0705 4-GUANIDINOBUTANOATE 1.57 500 146.0921 4-IMIDAZOLEACETIC ACID 0.96 96215 127.05 5-AMINOLEVULINIC ACID_R1 0.74 137 132.0653 5-AMINOLEVULINIC ACID_R2 0.84 137 132.0653 5-HYDROXY-L-TRYPTOPHAN 6.84 144 221.0915 5-Hydroxymethyl-2-furaldehyde 0.73 237332 127.0388 5-OXO-L-PROLINE 1.77 7405 130.0498 6-DEOXY-HEXOSE 0.82 840 187.0572 ADENINE 1.41 190 136.0616 ADENOSINE 5.63 60961 268.1033 ALANINE/SARCOSINE 0.72 90.0549 ALDO/KETO-HEXOSE 0.71 203.0521 ALLANTOIN 0.8 204 159.0509 Allopurinol 6.09 2094 137.0456 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 1.02 162.0757 Anthranilate 8.62 227 120.0443 ASPARTATE 0.83 5960 134.0445 BETAINE 0.8 247 118.086 Bis(2-ethylhexyl) phthalate 16.62 8343 391.283 BOC-D-Phenylalanine 11.42 637610 166.0859 BOC-L-Tyrosine 10 117439 182.0808 BUTYROBETAINE 1.22 725 146.1173 CARNOSINE 0.73 439224 227.1132 Choline 0.82 305 104.1069 CITRATE 1.86 311 215.0157 CITRULLINE 0.78 9750 176.1025 CREATINE 0.89 586 132.0766 Creatine-D3 0.89 135.0952 CREATININE 0.91 588 114.0661 CYTIDINE 1.55 6175 244.0922 Dibutyl phthalate 14.71 3026 279.1583 Dicyclohexyl phthalate 15.67 6777 331.1893 Diphenylamine 13.68 11487 170.0961 Dipropylene glycol 6.49 6510 157.0832 Dipropyleneglycol dibenzoate 14.59 89272 343.153 D-Ribose 0.93 10975657 173.0417 Formylkynurenine 10.67 910 237.0863 GLYCINE 0.76 750 76.0393 HYPOXANTHINE 1.96 790 137.0456 Isocytosine 1.55 66950 112.0504 Isovalerylcarnitine 8.11 169235 246.1693 Kynurenic Acid 7.69 3845 190.0494 L-(+)-Lactic Acid 0.86 612 91.0389 L-ARGININE 0.7 6322 175.1186 L-CARNITINE 0.93 10917 162.1121 LEUCINE 2.46 857 132.1017 L-GLUTAMINE 0.73 5961 147.0761 L-HISTIDINE 0.7 6274 156.0765 L-KYNURENINE 6.48 161166 209.0915 L-Leucine 13C6 2.46 138.1219 L-Leucine-D10 2.44 16213587 142.1645 L-METHIONINE 1.38 6137 150.0581 L-Phenylalanine 13C6 6.23 172.106 L-PROLINE 0.85 145742 116.0705 L-SERINE 0.7 5951 106.0497 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 1.08 118.0861 LysoPC (16:0) 13.55 460602 496.3386 LysoPC (16:1) 12.8 24779461 494.323 LysoPC (18:0) 14.64 524.3699 LysoPE (18:0) 14.47 482.3232 LysoPE (18:1) 13.63 9547071 480.3075 LysoPE (20:4)_R1 13.04 502.2917 LysoPE (20:4)_R2 12.83 502.2918 LysoPE (22:4) 13.54 530.3225 LysoPE (22:6) 13.01 526.2917 Methionine Sulfoxide 0.78 847 166.0529 METHYL BETA-D-GALACTOSIDE 0.99 94214 217.0679 METHYL INDOLE-3-ACETATE 10.55 74706 190.0858 METHYL JASMONATE 11.66 5281929 225.1479 Monobutyl phthalate 12.4 8575 223.0958 N(PAI)-METHYL-L-HISTIDINE 0.73 64969 170.0919 N1-Methyl-4-pyridone-5-carboxamide 4.86 440810 153.0656 N-Acetyl-Arginine 1.55 67427 217.129 N-ACETYL-L-ALANINE 2.18 88064 154.0469 N-ACETYL-L-ASPARTIC ACID 1.42 65065 176.0551 N-ACETYLPUTRESCINE 1.11 122356 131.1176 N-ALPHA-ACETYL-L-LYSINE 1.24 92907 189.1229 N-BOC-L-Aspartic Acid 8.51 99718 134.0445 N-BOC-L-Tryptophan 11.45 83169 205.0967 N-Butylbenzenesulfonamide 11.89 19241 214.089 NICOTINAMIDE 1.55 936 123.0552 N-METHYL-D-ASPARTIC ACID_R1 0.76 22880 148.0601 N-METHYL-D-ASPARTIC ACID_R2 0.95 22880 148.0602 N-Methylnicotinamide 0.88 64950 137.0707 Pantothenic Acid 6.62 6613 220.1174 PEG n5 7.06 62551 261.1302 PHENETHYLAMINE 6.87 1001 122.0963 Phenylalanine 6.23 6140 166.0859 PIPECOLATE/L-PIPECOLIC ACID 1.17 439227 130.0862 Proprionylcarnitine 6.68 107738 218.1381 PYRIDOXAL 1.86 1050 168.065 SEROTONIN 6.84 5202 177.1019 SEROTONIN-NH3 6.84 5202 160.0753 Source Fragment TRP 7.63 118.0649 Sphingosine (d18:1) 13.59 5280335 300.289 SUCCINATE 2.25 1110 141.0154 Sulcatol 8.96 20745 129.1273 TAURINE 0.8 1123 126.022 Taurochenodesoxycholic acid (T-CDCA) 10.68 464.2818 Taurocholic acid (TCA)_R1 10.01 516.298 Taurocholic acid (TCA)_R2 10.01 498.2874 Taurocholic acid (TCA)_R3 10.01 533.3243 Taurocholic acid (TCA)_R4 10.01 480.2766 Taurocholic acid (TCA)_R5 10.01 554.2442 Taurodeoxycholic Acid (T-DCA)_R1 10.79 500.3031 Taurodeoxycholic Acid (T-DCA)_R2 10.7 517.3296 Tetrahydrothiophene-1-oxide 2.25 1128 105.0367 Texanol 12.56 6490 217.1793 THREONINE/HOMOSERINE_R1 0.74 120.0654 THREONINE/HOMOSERINE_R2 0.91 120.0654 TRANS-CINNAMATE 9.76 444539 149.0593 Triethyl phosphate 9.32 6535 183.0779 Tryptophan 7.63 6305 205.0967 TYRAMINE 4.51 5610 138.0912 URACIL 1.35 1174 113.0345 URATE 1.77 1175 169.0353 URIDINE 2.74 6029 267.058 UROCANATE 1.89 736715 139.0501 METABOLITES_END #END