#METABOLOMICS WORKBENCH amitch_20170110_111954 DATATRACK_ID:817 STUDY_ID:ST000541 ANALYSIS_ID:AN000823 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 NEGATIVE #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 3-(2-HYDROXYPHENYL)PROPANOATE_R1 49200000.0000 16500000.0000 5130000.0000 10100000.0000 14700000.0000 13000000.0000 19000000.0000 52600000.0000 4980000.0000 4050000.0000 6230000.0000 11900000.0000 37400000.0000 22200000.0000 31100000.0000 33200000.0000 28600000.0000 6330000.0000 21100000.0000 84700000.0000 11600000.0000 9920000.0000 11700000.0000 18700000.0000 3-(2-HYDROXYPHENYL)PROPANOATE_R2 48200000.0000 7370000.0000 3100000.0000 4280000.0000 8270000.0000 5810000.0000 3340000.0000 10300000.0000 7530000.0000 9820000.0000 11700000.0000 8850000.0000 4150000.0000 8980000.0000 15100000.0000 25200000.0000 7700000.0000 3610000.0000 12800000.0000 16800000.0000 4270000.0000 13400000.0000 4320000.0000 6530000.0000 3-HYDROXY-3-METHYLGLUTARATE 27500000.0000 21900000.0000 10900000.0000 15600000.0000 12400000.0000 39200000.0000 24200000.0000 37600000.0000 10100000.0000 10400000.0000 13500000.0000 55400000.0000 6140000.0000 4780000.0000 13300000.0000 7080000.0000 9040000.0000 11200000.0000 6510000.0000 4080000.0000 4890000.0000 7060000.0000 4840000.0000 7080000.0000 3-Hydroxydecanoic acid 562000.0000 411000.0000 274000.0000 350000.0000 758000.0000 971000.0000 836000.0000 1230000.0000 548000.0000 468000.0000 1180000.0000 436000.0000 418000.0000 295000.0000 531000.0000 355000.0000 646000.0000 408000.0000 411000.0000 388000.0000 359000.0000 414000.0000 451000.0000 384000.0000 3-METHYL-2-OXOVALERIC ACID 81600000.0000 54600000.0000 67500000.0000 134000000.0000 78300000.0000 116000000.0000 196000000.0000 126000000.0000 35800000.0000 37500000.0000 45600000.0000 211000000.0000 31500000.0000 23000000.0000 103000000.0000 30200000.0000 38300000.0000 81500000.0000 31400000.0000 24900000.0000 22500000.0000 31800000.0000 13300000.0000 35500000.0000 3-methyladipic acid 2560000.0000 2700000.0000 2600000.0000 2720000.0000 2070000.0000 1200000.0000 2580000.0000 2540000.0000 2110000.0000 1950000.0000 1980000.0000 2840000.0000 2540000.0000 1900000.0000 2740000.0000 3090000.0000 1970000.0000 1620000.0000 2800000.0000 1980000.0000 2050000.0000 2910000.0000 2130000.0000 2780000.0000 3-SULFINO-L-ALANINE 4670000.0000 4970000.0000 9230000.0000 6940000.0000 19300000.0000 8500000.0000 7950000.0000 7040000.0000 4560000.0000 4830000.0000 14200000.0000 8450000.0000 7650000.0000 9190000.0000 12200000.0000 7210000.0000 14200000.0000 12700000.0000 8310000.0000 15600000.0000 9550000.0000 32100000.0000 7540000.0000 8300000.0000 3-tert-Butyladipic acid 4700000.0000 5270000.0000 3530000.0000 4230000.0000 4320000.0000 3780000.0000 6700000.0000 10700000.0000 5250000.0000 5710000.0000 7830000.0000 4020000.0000 5710000.0000 3570000.0000 6070000.0000 4170000.0000 4370000.0000 3160000.0000 4830000.0000 4510000.0000 4640000.0000 7010000.0000 4460000.0000 3930000.0000 3-UREIDOPROPIONATE 3300000.0000 3020000.0000 3000000.0000 2590000.0000 3420000.0000 6970000.0000 3630000.0000 4660000.0000 6520000.0000 2720000.0000 2680000.0000 3830000.0000 2130000.0000 2170000.0000 3420000.0000 1620000.0000 2970000.0000 2330000.0000 3340000.0000 6730000.0000 2460000.0000 3270000.0000 2520000.0000 1610000.0000 4-HYDROXYBENZALDEHYDE 2500000.0000 2210000.0000 3310000.0000 4830000.0000 3570000.0000 4600000.0000 2700000.0000 3360000.0000 5520000.0000 5250000.0000 4730000.0000 2090000.0000 2110000.0000 3730000.0000 4870000.0000 3520000.0000 3600000.0000 4690000.0000 3550000.0000 3760000.0000 3880000.0000 3670000.0000 3460000.0000 3230000.0000 4-oxoproline 78100000.0000 75600000.0000 68800000.0000 93800000.0000 90800000.0000 64100000.0000 71200000.0000 109000000.0000 112000000.0000 111000000.0000 96100000.0000 91100000.0000 106000000.0000 92700000.0000 81300000.0000 91900000.0000 103000000.0000 69100000.0000 93200000.0000 92000000.0000 119000000.0000 70700000.0000 110000000.0000 102000000.0000 6-Hydroxycaproic acid_R1 58400000.0000 51100000.0000 16600000.0000 46200000.0000 32000000.0000 46200000.0000 125000000.0000 99500000.0000 28600000.0000 31600000.0000 65800000.0000 75800000.0000 59800000.0000 53900000.0000 36300000.0000 34500000.0000 33600000.0000 28600000.0000 37700000.0000 39500000.0000 23000000.0000 19400000.0000 34100000.0000 60100000.0000 6-Hydroxycaproic acid_R2 16400000.0000 5070000.0000 1500000.0000 10900000.0000 1390000.0000 14400000.0000 32800000.0000 17900000.0000 1870000.0000 1560000.0000 3540000.0000 15300000.0000 11000000.0000 4710000.0000 2800000.0000 1540000.0000 2070000.0000 2360000.0000 4640000.0000 5630000.0000 967000.0000 3270000.0000 1510000.0000 9780000.0000 ALDOPENTOSE 27000000.0000 25100000.0000 20400000.0000 17100000.0000 9880000.0000 14000000.0000 10700000.0000 16300000.0000 20100000.0000 22900000.0000 12300000.0000 19300000.0000 21900000.0000 14800000.0000 45700000.0000 33400000.0000 18600000.0000 9870000.0000 12900000.0000 9660000.0000 17100000.0000 11400000.0000 13800000.0000 16000000.0000 a-LINOLENIC ACID 422000.0000 189000.0000 151000.0000 112000.0000 488000.0000 117000.0000 246000.0000 86300.0000 116000.0000 61200.0000 450000.0000 323000.0000 543000.0000 11100.0000 632000.0000 31900.0000 257000.0000 1560000.0000 19300.0000 90800.0000 56400.0000 132000.0000 104000.0000 194000.0000 ALLANTOIN 100000000.0000 139000000.0000 115000000.0000 155000000.0000 116000000.0000 179000000.0000 98100000.0000 162000000.0000 187000000.0000 174000000.0000 135000000.0000 165000000.0000 178000000.0000 105000000.0000 197000000.0000 170000000.0000 170000000.0000 165000000.0000 106000000.0000 146000000.0000 133000000.0000 114000000.0000 117000000.0000 138000000.0000 ALPHA-HYDROXYISOBUTYRIC ACID 371000000.0000 280000000.0000 231000000.0000 266000000.0000 266000000.0000 992000000.0000 1540000000.0000 1320000000.0000 153000000.0000 123000000.0000 798000000.0000 399000000.0000 165000000.0000 74300000.0000 208000000.0000 109000000.0000 135000000.0000 123000000.0000 140000000.0000 66800000.0000 72700000.0000 88800000.0000 70500000.0000 85700000.0000 Arachidonic Acid (20:4) 14300000.0000 11300000.0000 14700000.0000 10600000.0000 11800000.0000 5270000.0000 3920000.0000 3240000.0000 16200000.0000 11300000.0000 5820000.0000 17400000.0000 16200000.0000 10700000.0000 7690000.0000 5750000.0000 8840000.0000 17700000.0000 6410000.0000 5560000.0000 8430000.0000 12900000.0000 6130000.0000 11400000.0000 ASCORBIC ACID-2H 409000.0000 676000.0000 1300000.0000 7830000.0000 975000.0000 2520000.0000 2030000.0000 397000.0000 1410000.0000 1720000.0000 441000.0000 769000.0000 270000.0000 434000.0000 1150000.0000 1030000.0000 795000.0000 1420000.0000 691000.0000 105000.0000 943000.0000 467000.0000 917000.0000 296000.0000 ASPARTATE 6550000.0000 6860000.0000 5380000.0000 7480000.0000 4390000.0000 5630000.0000 7320000.0000 9070000.0000 10200000.0000 11500000.0000 7720000.0000 8700000.0000 10300000.0000 8450000.0000 11400000.0000 10300000.0000 8560000.0000 9010000.0000 8540000.0000 9300000.0000 9840000.0000 9630000.0000 9300000.0000 9170000.0000 AZELAIC ACID 590000.0000 695000.0000 956000.0000 1220000.0000 485000.0000 1230000.0000 2830000.0000 2460000.0000 711000.0000 469000.0000 547000.0000 857000.0000 860000.0000 604000.0000 853000.0000 700000.0000 616000.0000 694000.0000 697000.0000 507000.0000 857000.0000 455000.0000 665000.0000 699000.0000 BOC-L-Tyrosine_R1 152000000.0000 195000000.0000 166000000.0000 201000000.0000 208000000.0000 202000000.0000 205000000.0000 198000000.0000 201000000.0000 197000000.0000 221000000.0000 170000000.0000 188000000.0000 185000000.0000 127000000.0000 168000000.0000 177000000.0000 214000000.0000 192000000.0000 212000000.0000 179000000.0000 193000000.0000 220000000.0000 182000000.0000 BOC-L-Tyrosine_R2 132000000.0000 172000000.0000 147000000.0000 183000000.0000 182000000.0000 182000000.0000 180000000.0000 175000000.0000 181000000.0000 172000000.0000 199000000.0000 151000000.0000 173000000.0000 164000000.0000 114000000.0000 146000000.0000 155000000.0000 193000000.0000 167000000.0000 195000000.0000 158000000.0000 168000000.0000 197000000.0000 158000000.0000 C6H12O6-HEXOSE/KETOSE/INOSITOL 242000000.0000 220000000.0000 104000000.0000 76600000.0000 73500000.0000 211000000.0000 130000000.0000 177000000.0000 105000000.0000 124000000.0000 128000000.0000 214000000.0000 137000000.0000 65600000.0000 170000000.0000 76800000.0000 86700000.0000 77700000.0000 58100000.0000 56700000.0000 54900000.0000 61100000.0000 57200000.0000 139000000.0000 Caffeic Acid 99100.0000 128000.0000 135000.0000 107000.0000 122000.0000 102000.0000 174000.0000 278000.0000 185000.0000 90100.0000 117000.0000 116000.0000 126000.0000 121000.0000 107000.0000 66800.0000 118000.0000 115000.0000 182000.0000 108000.0000 118000.0000 55200.0000 144000.0000 166000.0000 CARNOSINE 9790000.0000 17700000.0000 2270000.0000 4730000.0000 16100000.0000 16100000.0000 11500000.0000 14000000.0000 26800000.0000 25900000.0000 14300000.0000 13300000.0000 20300000.0000 15600000.0000 23300000.0000 21600000.0000 13100000.0000 19800000.0000 13400000.0000 14900000.0000 18400000.0000 12400000.0000 18000000.0000 18100000.0000 CATECHOL 9010.0000 7310.0000 30400.0000 19900.0000 90300.0000 42200.0000 1090.0000 44400.0000 10000.0000 82300.0000 31100.0000 19000.0000 34100.0000 24000.0000 390000.0000 523000.0000 25700.0000 8410.0000 295000.0000 8860.0000 411000.0000 218000.0000 12400.0000 179000.0000 Catechol Sulfate 3570000.0000 5900000.0000 4720000.0000 3300000.0000 9860000.0000 9400000.0000 1200000.0000 11000000.0000 4800000.0000 11000000.0000 16300000.0000 6560000.0000 2410000.0000 7730000.0000 29800000.0000 36900000.0000 6590000.0000 3090000.0000 24500000.0000 5130000.0000 29900000.0000 18200000.0000 4720000.0000 14100000.0000 Cholic Acid_R1 724000.0000 61700.0000 259000.0000 253000.0000 130000.0000 92800.0000 187000.0000 772.0000 62100.0000 3710.0000 822000.0000 235000.0000 65000.0000 125000.0000 24100.0000 1870.0000 10400.0000 2490.0000 26100.0000 192000.0000 151000.0000 278000.0000 22200.0000 4970000.0000 Cholic Acid_R2 560000.0000 45000.0000 199000.0000 174000.0000 102000.0000 71400.0000 144000.0000 1300.0000 42500.0000 794.0000 596000.0000 174000.0000 36700.0000 91500.0000 18600.0000 1780.0000 5040.0000 716.0000 18000.0000 123000.0000 123000.0000 223000.0000 11100.0000 3790000.0000 CITRAMALATE 9930000.0000 9830000.0000 1300000.0000 6890000.0000 8060000.0000 36000000.0000 74700000.0000 28600000.0000 5600000.0000 3510000.0000 26700000.0000 15700000.0000 5920000.0000 3000000.0000 5810000.0000 4250000.0000 3980000.0000 3540000.0000 4270000.0000 2500000.0000 1750000.0000 3120000.0000 2620000.0000 3690000.0000 CITRATE 17700000.0000 21600000.0000 13800000.0000 16100000.0000 25400000.0000 19700000.0000 9070000.0000 5010000.0000 24500000.0000 23300000.0000 15700000.0000 11300000.0000 22200000.0000 11200000.0000 41000000.0000 20500000.0000 22400000.0000 27700000.0000 18100000.0000 8230000.0000 11600000.0000 22700000.0000 14200000.0000 20800000.0000 CITRIC ACID-13C6 1550000.0000 1130000.0000 1310000.0000 1230000.0000 1590000.0000 1040000.0000 938000.0000 848000.0000 1440000.0000 1560000.0000 904000.0000 1110000.0000 1100000.0000 1190000.0000 1500000.0000 1330000.0000 1220000.0000 1490000.0000 1410000.0000 1040000.0000 4540000.0000 2000000.0000 1730000.0000 1780000.0000 CITRULLINE 59900000.0000 61900000.0000 46100000.0000 72700000.0000 47800000.0000 58500000.0000 43100000.0000 50200000.0000 97000000.0000 141000000.0000 59200000.0000 70200000.0000 86800000.0000 52000000.0000 81800000.0000 62800000.0000 45000000.0000 94400000.0000 39800000.0000 69700000.0000 109000000.0000 68800000.0000 60800000.0000 37300000.0000 CREATINE 4460000.0000 20600000.0000 19700000.0000 20900000.0000 9450000.0000 18900000.0000 50600000.0000 38900000.0000 5390000.0000 3650000.0000 1130000.0000 7060000.0000 4720000.0000 3650000.0000 10700000.0000 3590000.0000 6490000.0000 34000000.0000 4160000.0000 6090000.0000 3860000.0000 11000000.0000 4320000.0000 2970000.0000 CYTIDINE 733000.0000 821000.0000 1020000.0000 826000.0000 1410000.0000 2300000.0000 1120000.0000 965000.0000 1060000.0000 1830000.0000 1010000.0000 1040000.0000 1200000.0000 1290000.0000 1260000.0000 926000.0000 1330000.0000 1080000.0000 853000.0000 711000.0000 1340000.0000 1240000.0000 838000.0000 1010000.0000 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 33400000.0000 30600000.0000 20600000.0000 14300000.0000 13500000.0000 33400000.0000 21400000.0000 34300000.0000 24400000.0000 26400000.0000 20200000.0000 27300000.0000 12400000.0000 11600000.0000 15000000.0000 12500000.0000 12500000.0000 10900000.0000 10100000.0000 12100000.0000 15300000.0000 15400000.0000 12600000.0000 12700000.0000 Dinoterb (herbicide) 2430000.0000 2440000.0000 2340000.0000 1960000.0000 2460000.0000 2350000.0000 2420000.0000 2370000.0000 2440000.0000 2470000.0000 1970000.0000 2470000.0000 1970000.0000 2460000.0000 2470000.0000 2430000.0000 2460000.0000 2120000.0000 2440000.0000 1910000.0000 2350000.0000 2440000.0000 2320000.0000 2380000.0000 Docosahexaenoic Acid (22:6) 1270000.0000 3730000.0000 12400000.0000 1430000.0000 881000.0000 302000.0000 2870000.0000 467000.0000 4380000.0000 2100000.0000 374000.0000 10800000.0000 960000.0000 1930000.0000 5980000.0000 426000.0000 2540000.0000 11400000.0000 147000.0000 8730000.0000 478000.0000 8070000.0000 5670000.0000 460000.0000 D-SACCHARIC ACID 5010000.0000 4090000.0000 2810000.0000 2760000.0000 1460000.0000 2300000.0000 2720000.0000 3930000.0000 2560000.0000 943000.0000 2850000.0000 3970000.0000 1210000.0000 2900000.0000 4280000.0000 1110000.0000 475000.0000 969000.0000 2120000.0000 3060000.0000 1590000.0000 999000.0000 886000.0000 2730000.0000 Ferulic acid sulfate 2020000.0000 7430000.0000 3830000.0000 1930000.0000 588000.0000 351000.0000 21800.0000 1860000.0000 974000.0000 1340000.0000 57900.0000 635000.0000 12200000.0000 2890000.0000 4570000.0000 3450000.0000 6820000.0000 135000.0000 6130000.0000 3140000.0000 4620000.0000 216000.0000 1330000.0000 4290000.0000 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 38500000.0000 27000000.0000 18000000.0000 13000000.0000 13800000.0000 44500000.0000 19400000.0000 37600000.0000 50000000.0000 57800000.0000 47300000.0000 25600000.0000 17300000.0000 13600000.0000 17800000.0000 16800000.0000 13800000.0000 15100000.0000 11000000.0000 11900000.0000 23300000.0000 21200000.0000 17300000.0000 15600000.0000 GLUCOSE/FRUCTOSE_R1 4840000000.0000 4450000000.0000 2660000000.0000 1910000000.0000 2300000000.0000 4990000000.0000 3550000000.0000 4260000000.0000 3170000000.0000 3570000000.0000 3390000000.0000 4870000000.0000 2160000000.0000 1950000000.0000 1870000000.0000 2100000000.0000 2450000000.0000 2320000000.0000 1930000000.0000 2090000000.0000 1980000000.0000 2100000000.0000 2170000000.0000 2120000000.0000 GLUCOSE/FRUCTOSE_R2 1580000000.0000 1450000000.0000 870000000.0000 624000000.0000 749000000.0000 1630000000.0000 1160000000.0000 1390000000.0000 1030000000.0000 1170000000.0000 1110000000.0000 1590000000.0000 703000000.0000 639000000.0000 610000000.0000 689000000.0000 800000000.0000 758000000.0000 632000000.0000 684000000.0000 649000000.0000 689000000.0000 707000000.0000 695000000.0000 GLYCERIC ACID 14300000.0000 13100000.0000 16200000.0000 12000000.0000 8250000.0000 13000000.0000 12400000.0000 22700000.0000 8840000.0000 9760000.0000 9510000.0000 11800000.0000 12600000.0000 11200000.0000 10500000.0000 11200000.0000 10300000.0000 7820000.0000 8490000.0000 9420000.0000 9870000.0000 9210000.0000 7260000.0000 9130000.0000 GLYCOLATE 8510000.0000 8630000.0000 8100000.0000 8850000.0000 7600000.0000 8640000.0000 8140000.0000 8620000.0000 9430000.0000 8270000.0000 9340000.0000 9300000.0000 9390000.0000 9400000.0000 9070000.0000 8850000.0000 8810000.0000 7910000.0000 7740000.0000 10200000.0000 9380000.0000 8390000.0000 9700000.0000 8610000.0000 Guanosine 9550000.0000 9620000.0000 7770000.0000 10100000.0000 7330000.0000 9150000.0000 6870000.0000 6500000.0000 3750000.0000 4300000.0000 3710000.0000 4810000.0000 3780000.0000 4260000.0000 6060000.0000 3810000.0000 5310000.0000 4520000.0000 4530000.0000 2130000.0000 2380000.0000 7040000.0000 2360000.0000 3260000.0000 HEXANESULFONIC ACID-Sulfate 580000.0000 410000.0000 2560000.0000 253000.0000 330000.0000 502000.0000 890000.0000 1750000.0000 603000.0000 456000.0000 195000.0000 917000.0000 209000.0000 2000000.0000 580000.0000 1920000.0000 3880000.0000 150000.0000 2700000.0000 2920000.0000 2170000.0000 3780000.0000 1270000.0000 2390000.0000 HYPOXANTHINE 15500000.0000 26500000.0000 26700000.0000 24200000.0000 20800000.0000 33700000.0000 18000000.0000 38400000.0000 23200000.0000 11300000.0000 13500000.0000 17200000.0000 23200000.0000 25400000.0000 17300000.0000 15400000.0000 21100000.0000 23400000.0000 17700000.0000 30100000.0000 25700000.0000 26000000.0000 6750000.0000 9750000.0000 INDOXYL SULFATE 3210000.0000 289000.0000 9910000.0000 2420000.0000 1760000.0000 1130000.0000 1280000.0000 787000.0000 315000.0000 212000.0000 994000.0000 11900000.0000 1330000.0000 7030000.0000 2080000.0000 6160000.0000 15000000.0000 2820000.0000 10100000.0000 6070000.0000 1730000.0000 1870000.0000 4920000.0000 14900000.0000 ISOCITRIC ACID 1410000.0000 3610000.0000 1860000.0000 3050000.0000 1120000.0000 3040000.0000 1190000.0000 2450000.0000 1460000.0000 1320000.0000 894000.0000 4280000.0000 1150000.0000 1770000.0000 1880000.0000 22400000.0000 948000.0000 1210000.0000 872000.0000 11600000.0000 842000.0000 1720000.0000 762000.0000 772000.0000 Kynurenic Acid 22600000.0000 18600000.0000 25400000.0000 48100000.0000 41700000.0000 49300000.0000 11800000.0000 24700000.0000 12000000.0000 42400000.0000 10900000.0000 48100000.0000 75900000.0000 10700000.0000 39000000.0000 92100000.0000 29400000.0000 16200000.0000 44500000.0000 9840000.0000 40600000.0000 59500000.0000 40700000.0000 12200000.0000 LACTATE 1930000000.0000 1490000000.0000 1140000000.0000 2370000000.0000 1930000000.0000 1280000000.0000 902000000.0000 1110000000.0000 1590000000.0000 1000000000.0000 938000000.0000 1630000000.0000 1960000000.0000 1060000000.0000 1350000000.0000 1290000000.0000 1460000000.0000 1240000000.0000 1260000000.0000 1220000000.0000 1090000000.0000 1360000000.0000 800000000.0000 1060000000.0000 LACTATE-dimer 28700000.0000 24700000.0000 23100000.0000 29200000.0000 30100000.0000 22500000.0000 19500000.0000 22400000.0000 25900000.0000 21700000.0000 18800000.0000 26200000.0000 29900000.0000 22800000.0000 23200000.0000 24700000.0000 26900000.0000 24400000.0000 25700000.0000 21000000.0000 22800000.0000 25400000.0000 18900000.0000 22900000.0000 L-CARNITINE 5850000.0000 3640000.0000 5420000.0000 7200000.0000 4180000.0000 5130000.0000 6320000.0000 4680000.0000 3330000.0000 3270000.0000 5030000.0000 4750000.0000 5900000.0000 5980000.0000 7010000.0000 4090000.0000 6370000.0000 4570000.0000 4270000.0000 6520000.0000 3970000.0000 3950000.0000 5780000.0000 4950000.0000 L-CYSTEIC ACID 801000.0000 376000.0000 1030000.0000 419000.0000 295000.0000 2190000.0000 162000.0000 165000.0000 422000.0000 1950000.0000 1540000.0000 267000.0000 977000.0000 1650000.0000 227000.0000 1120000.0000 1140000.0000 1290000.0000 936000.0000 1540000.0000 1790000.0000 1590000.0000 1760000.0000 293000.0000 L-Cysteine-S-Sulfate 10900000.0000 6190000.0000 6790000.0000 6260000.0000 5560000.0000 19200000.0000 9720000.0000 4850000.0000 6590000.0000 13300000.0000 4030000.0000 5330000.0000 4350000.0000 3550000.0000 8840000.0000 3720000.0000 7390000.0000 52400000.0000 3510000.0000 5420000.0000 6910000.0000 6330000.0000 3370000.0000 4670000.0000 L-GLUTAMIC ACID 24600000.0000 15400000.0000 28500000.0000 20400000.0000 15500000.0000 23700000.0000 34500000.0000 28700000.0000 15600000.0000 10600000.0000 10800000.0000 15500000.0000 13400000.0000 18100000.0000 19400000.0000 10300000.0000 12600000.0000 16500000.0000 11600000.0000 22100000.0000 20600000.0000 21600000.0000 16200000.0000 16600000.0000 L-GLUTAMINE 54100000.0000 58900000.0000 88700000.0000 148000000.0000 102000000.0000 45700000.0000 51100000.0000 47800000.0000 125000000.0000 112000000.0000 72100000.0000 56800000.0000 149000000.0000 148000000.0000 110000000.0000 114000000.0000 111000000.0000 115000000.0000 132000000.0000 138000000.0000 200000000.0000 104000000.0000 188000000.0000 122000000.0000 L-HISTIDINE 14700000.0000 15700000.0000 21300000.0000 22600000.0000 17600000.0000 14000000.0000 1370000.0000 18600000.0000 17100000.0000 17900000.0000 15600000.0000 17400000.0000 27400000.0000 26700000.0000 30100000.0000 20500000.0000 20200000.0000 21500000.0000 21600000.0000 29700000.0000 27300000.0000 18300000.0000 23200000.0000 22800000.0000 Linoleic Acid (18:2) 7850000.0000 2820000.0000 4010000.0000 3170000.0000 6820000.0000 3700000.0000 6580000.0000 2690000.0000 2730000.0000 1600000.0000 5230000.0000 8380000.0000 8330000.0000 647000.0000 2750000.0000 1410000.0000 5200000.0000 6290000.0000 1610000.0000 1790000.0000 2370000.0000 3230000.0000 3590000.0000 3440000.0000 L-ISOLEUCINE_R1 3360000.0000 3470000.0000 5540000.0000 2310000.0000 1210000.0000 5060000.0000 11200000.0000 7570000.0000 2480000.0000 2660000.0000 2950000.0000 6680000.0000 3780000.0000 3340000.0000 2130000.0000 1860000.0000 2190000.0000 2420000.0000 3550000.0000 2350000.0000 2510000.0000 1230000.0000 2070000.0000 2020000.0000 L-ISOLEUCINE_R2 1490000.0000 1120000.0000 2420000.0000 1020000.0000 1210000.0000 2200000.0000 5840000.0000 2480000.0000 2480000.0000 1180000.0000 1550000.0000 3580000.0000 1670000.0000 1120000.0000 972000.0000 862000.0000 2190000.0000 2420000.0000 1060000.0000 958000.0000 979000.0000 1230000.0000 2070000.0000 2020000.0000 L-KYNURENINE 1450000.0000 2590000.0000 1930000.0000 2460000.0000 2670000.0000 1640000.0000 944000.0000 1870000.0000 3660000.0000 4720000.0000 689000.0000 1910000.0000 4360000.0000 3180000.0000 3450000.0000 5570000.0000 4360000.0000 2120000.0000 5140000.0000 4240000.0000 5330000.0000 6020000.0000 1580000.0000 2990000.0000 LL-2,6-DIAMINOHEPTANEDIOATE 475000.0000 534000.0000 341000.0000 624000.0000 222000.0000 352000.0000 536000.0000 537000.0000 493000.0000 555000.0000 629000.0000 1070000.0000 656000.0000 913000.0000 1420000.0000 1390000.0000 582000.0000 403000.0000 866000.0000 857000.0000 1040000.0000 458000.0000 626000.0000 649000.0000 L-METHIONINE 7530000.0000 13200000.0000 10600000.0000 17600000.0000 6650000.0000 5490000.0000 13200000.0000 6940000.0000 6280000.0000 6420000.0000 4730000.0000 17900000.0000 18100000.0000 10700000.0000 23400000.0000 6220000.0000 10200000.0000 9690000.0000 7300000.0000 13900000.0000 16500000.0000 8820000.0000 5620000.0000 9190000.0000 L-TYROSINE 11400000.0000 15100000.0000 22800000.0000 12800000.0000 7930000.0000 18100000.0000 16900000.0000 14600000.0000 21200000.0000 21700000.0000 7810000.0000 13700000.0000 21600000.0000 25300000.0000 21300000.0000 23300000.0000 13900000.0000 16700000.0000 17500000.0000 20600000.0000 25600000.0000 12700000.0000 17200000.0000 15000000.0000 L-VALINE 6860000.0000 4730000.0000 7050000.0000 4630000.0000 2160000.0000 7080000.0000 16000000.0000 11800000.0000 3690000.0000 3930000.0000 5420000.0000 11500000.0000 5550000.0000 4130000.0000 3350000.0000 3550000.0000 2780000.0000 3500000.0000 3800000.0000 3850000.0000 3650000.0000 2760000.0000 3240000.0000 2490000.0000 LysoPC (18:1) 81800000.0000 45300000.0000 110000000.0000 52000000.0000 50800000.0000 19700000.0000 15100000.0000 5640000.0000 151000000.0000 131000000.0000 15700000.0000 102000000.0000 81500000.0000 68900000.0000 30000000.0000 46000000.0000 45600000.0000 176000000.0000 46700000.0000 45700000.0000 38000000.0000 61400000.0000 36400000.0000 73800000.0000 LysoPE (16:0) 5060000.0000 3620000.0000 8720000.0000 5600000.0000 2880000.0000 702000.0000 2110000.0000 1000000.0000 7140000.0000 6530000.0000 1410000.0000 8050000.0000 6420000.0000 7780000.0000 3020000.0000 3490000.0000 2910000.0000 7730000.0000 3110000.0000 2810000.0000 2660000.0000 7710000.0000 4420000.0000 6850000.0000 LysoPE (18:0) 12100000.0000 5950000.0000 12800000.0000 8660000.0000 5110000.0000 2400000.0000 3080000.0000 1950000.0000 13300000.0000 13500000.0000 2480000.0000 13500000.0000 12000000.0000 10700000.0000 5960000.0000 5050000.0000 3780000.0000 13000000.0000 5430000.0000 3130000.0000 5840000.0000 8390000.0000 5060000.0000 9230000.0000 LysoPE (18:1) 6740000.0000 3250000.0000 5060000.0000 3530000.0000 4400000.0000 1510000.0000 1180000.0000 422000.0000 4670000.0000 4670000.0000 956000.0000 6920000.0000 6550000.0000 6480000.0000 3050000.0000 3730000.0000 3690000.0000 10700000.0000 5740000.0000 2140000.0000 2880000.0000 2470000.0000 1870000.0000 5540000.0000 LysoPE (20:4)_R1 12100000.0000 4260000.0000 8370000.0000 6250000.0000 5980000.0000 1970000.0000 1560000.0000 1120000.0000 15300000.0000 13600000.0000 1800000.0000 14700000.0000 9270000.0000 9890000.0000 3190000.0000 7130000.0000 2810000.0000 4220000.0000 5320000.0000 2120000.0000 3170000.0000 3530000.0000 2090000.0000 10500000.0000 LysoPE (20:4)_R2 3390000.0000 182000.0000 2640000.0000 2180000.0000 612000.0000 249000.0000 234000.0000 802000.0000 4670000.0000 772000.0000 1010000.0000 5020000.0000 298000.0000 2150000.0000 500000.0000 399000.0000 349000.0000 486000.0000 1400000.0000 1240000.0000 1040000.0000 2020000.0000 507000.0000 3010000.0000 LysoPE (22:6) 550000.0000 1290000.0000 7450000.0000 1170000.0000 401000.0000 166000.0000 837000.0000 162000.0000 5930000.0000 3960000.0000 142000.0000 7680000.0000 701000.0000 2950000.0000 2540000.0000 454000.0000 1220000.0000 8140000.0000 191000.0000 2140000.0000 293000.0000 4450000.0000 1920000.0000 485000.0000 MALATE_R1 67400000.0000 44600000.0000 33200000.0000 72600000.0000 62300000.0000 36200000.0000 25100000.0000 33000000.0000 46600000.0000 27600000.0000 22900000.0000 52500000.0000 56700000.0000 29200000.0000 43300000.0000 40000000.0000 43300000.0000 33900000.0000 37600000.0000 31100000.0000 29800000.0000 40200000.0000 19300000.0000 31900000.0000 MALATE_R2 36000000.0000 30500000.0000 28400000.0000 43200000.0000 33600000.0000 31900000.0000 22300000.0000 31700000.0000 34200000.0000 36100000.0000 21100000.0000 48600000.0000 32600000.0000 27300000.0000 28200000.0000 29500000.0000 36600000.0000 53000000.0000 26300000.0000 30000000.0000 24100000.0000 35400000.0000 27200000.0000 27700000.0000 MEVALOLACTONE 697000.0000 215000.0000 59500.0000 152000.0000 127000.0000 739000.0000 712000.0000 1180000.0000 340000.0000 98000.0000 499000.0000 233000.0000 81100.0000 316000.0000 424000.0000 340000.0000 357000.0000 212000.0000 93600.0000 142000.0000 315000.0000 349000.0000 118000.0000 160000.0000 Mono-(2-Ethylhexyl) Phthalate 2470000.0000 3070000.0000 2420000.0000 2520000.0000 3170000.0000 3050000.0000 3190000.0000 3420000.0000 3260000.0000 2870000.0000 2930000.0000 2370000.0000 2640000.0000 2890000.0000 2930000.0000 2780000.0000 3130000.0000 2600000.0000 3050000.0000 2670000.0000 2990000.0000 2710000.0000 2860000.0000 2390000.0000 Mono-(2-Ethylhexyl) Phthalate Dimer 179000000.0000 107000000.0000 232000000.0000 158000000.0000 94200000.0000 32500000.0000 42800000.0000 33800000.0000 220000000.0000 194000000.0000 50400000.0000 238000000.0000 187000000.0000 166000000.0000 63100000.0000 109000000.0000 89100000.0000 205000000.0000 97800000.0000 102000000.0000 86800000.0000 162000000.0000 96800000.0000 192000000.0000 Monobutyl phthalate 616000.0000 691000.0000 592000.0000 634000.0000 774000.0000 645000.0000 705000.0000 696000.0000 707000.0000 644000.0000 710000.0000 525000.0000 734000.0000 768000.0000 720000.0000 654000.0000 2080000.0000 718000.0000 1590000.0000 801000.0000 632000.0000 688000.0000 772000.0000 700000.0000 N-ACETYL-DL-GLUTAMIC ACID 1770000.0000 1940000.0000 2300000.0000 1110000.0000 727000.0000 2080000.0000 5980000.0000 4850000.0000 865000.0000 1050000.0000 1510000.0000 3740000.0000 994000.0000 1070000.0000 2090000.0000 1000000.0000 1380000.0000 1070000.0000 880000.0000 1050000.0000 675000.0000 1130000.0000 799000.0000 1090000.0000 N-ACETYL-DL-SERINE 4550000.0000 5830000.0000 7320000.0000 6420000.0000 3030000.0000 6450000.0000 6860000.0000 8230000.0000 7820000.0000 8080000.0000 4300000.0000 12800000.0000 4830000.0000 4780000.0000 6110000.0000 7210000.0000 5760000.0000 3800000.0000 5100000.0000 5160000.0000 5940000.0000 4200000.0000 4810000.0000 4550000.0000 N-ACETYLGLYCINE 3540000.0000 3940000.0000 3860000.0000 5530000.0000 3170000.0000 3860000.0000 8740000.0000 4890000.0000 6540000.0000 5490000.0000 4020000.0000 5530000.0000 6160000.0000 4820000.0000 4850000.0000 4870000.0000 5120000.0000 4180000.0000 4360000.0000 6040000.0000 6360000.0000 3690000.0000 5160000.0000 4250000.0000 N-ACETYL-L-ALANINE 10200000.0000 12000000.0000 9920000.0000 14800000.0000 9030000.0000 11700000.0000 10500000.0000 11900000.0000 12400000.0000 11400000.0000 9050000.0000 13900000.0000 11800000.0000 9100000.0000 12800000.0000 11200000.0000 10500000.0000 7770000.0000 9550000.0000 8110000.0000 11600000.0000 8830000.0000 7860000.0000 9110000.0000 N-ACETYL-L-ASPARTIC ACID 1250000.0000 1620000.0000 1360000.0000 1890000.0000 1740000.0000 1320000.0000 1990000.0000 1460000.0000 1830000.0000 2200000.0000 871000.0000 2250000.0000 2620000.0000 2850000.0000 2940000.0000 2240000.0000 2990000.0000 4150000.0000 2250000.0000 2760000.0000 2370000.0000 4830000.0000 2870000.0000 3270000.0000 N-ACETYL-L-LEUCINE 19500000.0000 1180000.0000 1190000.0000 2180000.0000 572000.0000 560000.0000 912000.0000 842000.0000 1120000.0000 1080000.0000 265000.0000 1410000.0000 3100000.0000 3060000.0000 877000.0000 1360000.0000 1120000.0000 735000.0000 3070000.0000 1810000.0000 2470000.0000 798000.0000 1870000.0000 5920000.0000 NALPHA-ACETYL-L-LYSINE 2760000.0000 3820000.0000 2080000.0000 3000000.0000 1480000.0000 1690000.0000 2960000.0000 2310000.0000 1840000.0000 1530000.0000 1520000.0000 4450000.0000 1710000.0000 1780000.0000 2530000.0000 3220000.0000 2220000.0000 1500000.0000 2320000.0000 2140000.0000 2360000.0000 1550000.0000 1190000.0000 1520000.0000 N-BOC-L-Aspartic Acid_R1 145000000.0000 94300000.0000 93500000.0000 94200000.0000 101000000.0000 92300000.0000 105000000.0000 93300000.0000 102000000.0000 103000000.0000 93400000.0000 94600000.0000 94000000.0000 107000000.0000 89000000.0000 92000000.0000 89800000.0000 106000000.0000 96100000.0000 104000000.0000 156000000.0000 121000000.0000 131000000.0000 114000000.0000 N-BOC-L-Aspartic Acid_R2 20900000.0000 13900000.0000 13600000.0000 14000000.0000 14600000.0000 13500000.0000 15300000.0000 13700000.0000 15100000.0000 15000000.0000 13800000.0000 13700000.0000 14000000.0000 15400000.0000 13100000.0000 13500000.0000 12900000.0000 15800000.0000 14100000.0000 15600000.0000 22400000.0000 17600000.0000 19300000.0000 16500000.0000 N-BOC-L-tert-Leucine_R1 143000000.0000 105000000.0000 97300000.0000 105000000.0000 111000000.0000 101000000.0000 107000000.0000 99900000.0000 100000000.0000 101000000.0000 106000000.0000 96900000.0000 104000000.0000 104000000.0000 93400000.0000 97200000.0000 106000000.0000 106000000.0000 102000000.0000 108000000.0000 169000000.0000 126000000.0000 130000000.0000 113000000.0000 N-BOC-L-tert-Leucine_R2 84800000.0000 61700000.0000 57400000.0000 62800000.0000 65500000.0000 60300000.0000 62700000.0000 58500000.0000 60200000.0000 59000000.0000 62500000.0000 56600000.0000 62700000.0000 62000000.0000 54200000.0000 56100000.0000 61500000.0000 62700000.0000 59200000.0000 65200000.0000 99600000.0000 74600000.0000 77400000.0000 66800000.0000 N-BOC-L-Tryptophan_R1 74600000.0000 65400000.0000 74500000.0000 78000000.0000 83200000.0000 80700000.0000 84300000.0000 82000000.0000 91600000.0000 70700000.0000 93200000.0000 65300000.0000 81100000.0000 59100000.0000 46600000.0000 60800000.0000 77000000.0000 92100000.0000 67500000.0000 79300000.0000 61000000.0000 85600000.0000 100000000.0000 89100000.0000 N-BOC-L-Tryptophan_R2 58300000.0000 50900000.0000 58400000.0000 57500000.0000 65000000.0000 61600000.0000 66700000.0000 64300000.0000 70700000.0000 55300000.0000 69900000.0000 51200000.0000 61000000.0000 45600000.0000 36400000.0000 48300000.0000 60200000.0000 68400000.0000 52800000.0000 59100000.0000 47500000.0000 66100000.0000 76600000.0000 69400000.0000 N-FORMYLGLYCINE 867000.0000 1100000.0000 1790000.0000 1120000.0000 1440000.0000 1590000.0000 1150000.0000 1320000.0000 1230000.0000 2450000.0000 1380000.0000 1030000.0000 1500000.0000 1610000.0000 987000.0000 1400000.0000 1360000.0000 1810000.0000 1900000.0000 1670000.0000 1280000.0000 1090000.0000 2170000.0000 1510000.0000 NICOTINAMIDE 169000.0000 305000.0000 818000.0000 26900.0000 168000.0000 227000.0000 299000.0000 452000.0000 364000.0000 698000.0000 130000.0000 305000.0000 413000.0000 798000.0000 355000.0000 161000.0000 450000.0000 264000.0000 1020000.0000 541000.0000 290000.0000 7570000.0000 302000.0000 161000.0000 N-METHYL-L-GLUTAMATE 1380000.0000 1310000.0000 2070000.0000 1630000.0000 915000.0000 2170000.0000 3020000.0000 2000000.0000 795000.0000 996000.0000 1340000.0000 2200000.0000 1250000.0000 831000.0000 2620000.0000 2410000.0000 975000.0000 1650000.0000 1280000.0000 811000.0000 1100000.0000 712000.0000 1050000.0000 670000.0000 Plasmenyl-LysoPE (P-18:1) 50800.0000 129000.0000 314000.0000 217000.0000 314000.0000 35000.0000 4120.0000 10900.0000 235000.0000 156000.0000 2660.0000 247000.0000 340000.0000 123000.0000 107000.0000 13800.0000 58000.0000 2130000.0000 13700.0000 170000.0000 105000.0000 739000.0000 30400.0000 19100.0000 Salicylic Acid-D4 21900000.0000 18700000.0000 17900000.0000 18600000.0000 19600000.0000 19700000.0000 20400000.0000 19700000.0000 18900000.0000 18200000.0000 20200000.0000 18500000.0000 20200000.0000 19600000.0000 11900000.0000 17000000.0000 17000000.0000 20500000.0000 18400000.0000 20800000.0000 27600000.0000 22200000.0000 24500000.0000 22400000.0000 SARCOSINE/BETA-ALANINE 1490000.0000 6610000.0000 6230000.0000 7540000.0000 3060000.0000 6120000.0000 15600000.0000 12400000.0000 1840000.0000 1310000.0000 398000.0000 2310000.0000 1740000.0000 1390000.0000 3530000.0000 1190000.0000 2170000.0000 11000000.0000 1400000.0000 2130000.0000 1450000.0000 3560000.0000 1690000.0000 1090000.0000 SUCCINATE 38500000.0000 46900000.0000 32500000.0000 38700000.0000 54500000.0000 53400000.0000 38100000.0000 43100000.0000 42700000.0000 45100000.0000 37900000.0000 58400000.0000 34900000.0000 78700000.0000 51300000.0000 45200000.0000 41600000.0000 52500000.0000 32400000.0000 21400000.0000 29800000.0000 63400000.0000 44300000.0000 52700000.0000 SUCCINIC ACID-13C4 3030000.0000 1820000.0000 2030000.0000 1940000.0000 2020000.0000 1780000.0000 2130000.0000 2090000.0000 2200000.0000 2200000.0000 1890000.0000 2060000.0000 1800000.0000 2100000.0000 1770000.0000 1950000.0000 1650000.0000 2390000.0000 2100000.0000 2250000.0000 3760000.0000 2510000.0000 2800000.0000 2570000.0000 Sulfoacetaldehyde 650000.0000 3440000.0000 2690000.0000 1570000.0000 2600000.0000 861000.0000 913000.0000 2950000.0000 1580000.0000 2350000.0000 2340000.0000 308000.0000 1090000.0000 2450000.0000 306000.0000 2070000.0000 2720000.0000 2070000.0000 2510000.0000 2910000.0000 2680000.0000 4700000.0000 2690000.0000 1650000.0000 TAURINE 41200000.0000 45300000.0000 60800000.0000 43500000.0000 66200000.0000 45700000.0000 54200000.0000 71000000.0000 16800000.0000 13300000.0000 38100000.0000 43700000.0000 32900000.0000 46600000.0000 72200000.0000 25900000.0000 41500000.0000 47400000.0000 34500000.0000 60900000.0000 49600000.0000 99600000.0000 26500000.0000 29300000.0000 Taurocholic acid (TCA) 324000000.0000 8980000.0000 153000000.0000 41600000.0000 34200000.0000 85500000.0000 16600000.0000 23900000.0000 12300000.0000 8060000.0000 5640000.0000 56000000.0000 103000000.0000 45700000.0000 615000000.0000 151000000.0000 263000000.0000 2450000.0000 57400000.0000 64200000.0000 8050000.0000 16100000.0000 7230000.0000 80000000.0000 Taurodeoxycholic Acid (T-DCA) 64600000.0000 551000.0000 29800000.0000 9520000.0000 772000.0000 550000.0000 218000.0000 2470000.0000 1230000.0000 635000.0000 594000.0000 16200000.0000 34300000.0000 4350000.0000 123000000.0000 26900000.0000 75200000.0000 399000.0000 14200000.0000 6190000.0000 1710000.0000 1400000.0000 1720000.0000 29200000.0000 Tauroursodeoxycholic acid (T-UDCA)_R1 1130000.0000 183000.0000 2750000.0000 1270000.0000 47800.0000 147000.0000 6580.0000 452000.0000 286000.0000 223000.0000 279000.0000 791000.0000 397000.0000 1330000.0000 4870000.0000 1060000.0000 1720000.0000 166000.0000 1120000.0000 1110000.0000 331000.0000 649000.0000 701000.0000 2620000.0000 Tauroursodeoxycholic acid (T-UDCA)_R2 675000.0000 183000.0000 393000.0000 1360000.0000 5760.0000 147000.0000 6880.0000 98300.0000 7490.0000 14200.0000 5480.0000 335000.0000 397000.0000 1330000.0000 717000.0000 1050000.0000 1720000.0000 4020.0000 425000.0000 335000.0000 198000.0000 649000.0000 61900.0000 2950000.0000 THREONINE/HOMOSERINE_R1 5810000.0000 8340000.0000 19700000.0000 15200000.0000 5670000.0000 8650000.0000 8930000.0000 6840000.0000 9390000.0000 6740000.0000 6740000.0000 7330000.0000 18800000.0000 25500000.0000 14300000.0000 9990000.0000 9540000.0000 12000000.0000 9260000.0000 15700000.0000 20600000.0000 12300000.0000 12200000.0000 8520000.0000 THREONINE/HOMOSERINE_R2 1740000.0000 3320000.0000 9200000.0000 8360000.0000 2990000.0000 1550000.0000 2230000.0000 691000.0000 5470000.0000 1190000.0000 1740000.0000 2750000.0000 8890000.0000 13900000.0000 7740000.0000 6600000.0000 5620000.0000 7380000.0000 634000.0000 9730000.0000 13700000.0000 7520000.0000 8140000.0000 1230000.0000 Tryptophan 118000000.0000 123000000.0000 155000000.0000 132000000.0000 96400000.0000 101000000.0000 58500000.0000 119000000.0000 133000000.0000 150000000.0000 43900000.0000 114000000.0000 128000000.0000 184000000.0000 156000000.0000 155000000.0000 149000000.0000 83000000.0000 163000000.0000 207000000.0000 169000000.0000 114000000.0000 87100000.0000 95900000.0000 Tryptophan-2,3,3-D3 15900000.0000 11500000.0000 10900000.0000 11800000.0000 11800000.0000 11500000.0000 11400000.0000 11100000.0000 11600000.0000 11900000.0000 10400000.0000 10400000.0000 11200000.0000 12500000.0000 10700000.0000 11400000.0000 11600000.0000 10800000.0000 11800000.0000 12700000.0000 18100000.0000 13500000.0000 13700000.0000 13000000.0000 URACIL 1680000.0000 1880000.0000 1400000.0000 1220000.0000 2110000.0000 4660000.0000 1550000.0000 2900000.0000 1510000.0000 1400000.0000 1100000.0000 1350000.0000 1550000.0000 1410000.0000 1380000.0000 1200000.0000 1290000.0000 1530000.0000 750000.0000 2880000.0000 1480000.0000 1340000.0000 862000.0000 1040000.0000 URATE 25000000.0000 37100000.0000 15300000.0000 30000000.0000 44600000.0000 35900000.0000 41300000.0000 35200000.0000 46800000.0000 28600000.0000 20700000.0000 34900000.0000 46200000.0000 44700000.0000 43500000.0000 42800000.0000 37900000.0000 38100000.0000 29500000.0000 39800000.0000 35000000.0000 27000000.0000 38100000.0000 34500000.0000 URIDINE 1100000.0000 746000.0000 1740000.0000 659000.0000 1290000.0000 834000.0000 1590000.0000 659000.0000 1300000.0000 876000.0000 291000.0000 418000.0000 295000.0000 911000.0000 1060000.0000 156000.0000 343000.0000 431000.0000 140000.0000 325000.0000 902000.0000 226000.0000 219000.0000 203000.0000 XANTHINE 29300000.0000 23000000.0000 39400000.0000 14800000.0000 24200000.0000 44600000.0000 46300000.0000 51800000.0000 19600000.0000 21200000.0000 12700000.0000 28200000.0000 25200000.0000 25200000.0000 13100000.0000 17600000.0000 25500000.0000 34000000.0000 20200000.0000 23100000.0000 19500000.0000 17600000.0000 9500000.0000 14000000.0000 Xanthurenic Acid 373000.0000 415000.0000 445000.0000 196000.0000 176000.0000 296000.0000 117000.0000 430000.0000 532000.0000 454000.0000 99700.0000 574000.0000 308000.0000 135000.0000 941000.0000 1930000.0000 411000.0000 348000.0000 213000.0000 170000.0000 471000.0000 128000.0000 362000.0000 286000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum 3-(2-HYDROXYPHENYL)PROPANOATE_R1 8.72 873 165.0556 3-(2-HYDROXYPHENYL)PROPANOATE_R2 8.5 873 165.0556 3-HYDROXY-3-METHYLGLUTARATE 2.98 1662 161.0455 3-Hydroxydecanoic acid 11.31 26612 187.1338 3-METHYL-2-OXOVALERIC ACID 6.87 47 129.0558 3-methyladipic acid 7.85 12292 159.0663 3-SULFINO-L-ALANINE 0.81 1549098 152.0023 3-tert-Butyladipic acid 9.85 5192 201.1132 3-UREIDOPROPIONATE 1.22 111 131.0461 4-HYDROXYBENZALDEHYDE 8.07 126 121.0296 4-oxoproline 1.78 107541 128.0353 6-Hydroxycaproic acid_R1 7.99 14490 131.0714 6-Hydroxycaproic acid_R2 7.68 14490 131.0714 ALDOPENTOSE 0.85 149.0455 a-LINOLENIC ACID 15.46 5280934 277.2171 ALLANTOIN 0.8 204 157.0366 ALPHA-HYDROXYISOBUTYRIC ACID 2.31 11671 103.0398 Arachidonic Acid (20:4) 15.97 444899 303.2327 ASCORBIC ACID-2H 1.05 54670067 173.009 ASPARTATE 0.84 83887 132.0303 AZELAIC ACID 8.65 2266 187.0975 BOC-L-Tyrosine_R1 10.01 206.0457 BOC-L-Tyrosine_R2 10 280.1188 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.7 179.0561 Caffeic Acid 9.28 689043 179.0348 CARNOSINE 0.73 439224 225.0992 CATECHOL 6.98 289 109.0292 Catechol Sulfate 7.03 3083879 188.9863 Cholic Acid_R1 11.15 453.2858 Cholic Acid_R2 11.16 407.2799 CITRAMALATE 2.26 1081 147.0298 CITRATE 1.87 311 191.0197 CITRIC ACID-13C6 1.88 16217547 197.0397 CITRULLINE 0.78 9750 174.0883 CREATINE 0.9 586 130.0622 CYTIDINE 1.58 6175 242.0782 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.73 193.0352 Dinoterb (herbicide) 14.32 14994 239.0678 Docosahexaenoic Acid (22:6) 15.73 445580 327.2328 D-SACCHARIC ACID 0.74 33037 209.0303 Ferulic acid sulfate 8.24 6305574 273.0074 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.74 195.0509 GLUCOSE/FRUCTOSE_R1 0.73 215.0327 GLUCOSE/FRUCTOSE_R2 0.73 5793 217.0295 GLYCERIC ACID 0.84 439194 105.0191 GLYCOLATE 0.8 757 75.0082 Guanosine 6.23 6802 282.0843 HEXANESULFONIC ACID-Sulfate 8.25 79.9566 HYPOXANTHINE 1.98 790 135.0312 INDOXYL SULFATE 7.76 92769 212.0022 ISOCITRIC ACID 1.09 1198 191.0197 Kynurenic Acid 7.68 3845 188.0353 LACTATE 1.21 612 89.0237 LACTATE-dimer 1.21 201.0379 L-CARNITINE 0.94 10917 196.0744 L-CYSTEIC ACID 0.74 72886 167.9973 L-Cysteine-S-Sulfate 0.77 115015 199.9691 L-GLUTAMIC ACID 0.77 33032 146.0459 L-GLUTAMINE 0.73 5961 145.0618 L-HISTIDINE 0.71 6274 154.0622 Linoleic Acid (18:2) 16.22 5280450 279.2327 L-ISOLEUCINE_R1 2.46 6306 130.0873 L-ISOLEUCINE_R2 2.27 6306 130.0873 L-KYNURENINE 6.49 161166 207.0774 LL-2,6-DIAMINOHEPTANEDIOATE 0.83 439283 189.088 L-METHIONINE 1.39 6137 148.0438 L-TYROSINE 3.35 6057 180.0665 L-VALINE 1.12 6287 116.0717 LysoPC (18:1) 13.74 566.346 LysoPE (16:0) 13.44 452.2782 LysoPE (18:0) 14.48 480.3094 LysoPE (18:1) 13.63 478.2938 LysoPE (20:4)_R1 13.04 500.2784 LysoPE (20:4)_R2 12.74 500.2782 LysoPE (22:6) 13.02 524.2781 MALATE_R1 1.21 92824 133.0142 MALATE_R2 1.06 92824 133.0143 MEVALOLACTONE 2.27 10428 147.0663 Mono-(2-Ethylhexyl) Phthalate 13.54 20393 277.1443 Mono-(2-Ethylhexyl) Phthalate Dimer 13.56 20393 540.3304 Monobutyl phthalate 11.41 8575 221.082 N-ACETYL-DL-GLUTAMIC ACID 2.17 185 188.0563 N-ACETYL-DL-SERINE 1.08 352294 146.0458 N-ACETYLGLYCINE 1.17 10972 116.0352 N-ACETYL-L-ALANINE 2.2 88064 130.0509 N-ACETYL-L-ASPARTIC ACID 1.42 65065 174.0406 N-ACETYL-L-LEUCINE 7.76 70912 172.098 NALPHA-ACETYL-L-LYSINE 1.25 92907 187.1087 N-BOC-L-Aspartic Acid_R1 8.51 232.0825 N-BOC-L-Aspartic Acid_R2 8.51 158.0095 N-BOC-L-tert-Leucine_R1 10.88 156.0666 N-BOC-L-tert-Leucine_R2 10.88 230.1395 N-BOC-L-Tryptophan_R1 11.45 303.1349 N-BOC-L-Tryptophan_R2 11.45 229.0617 N-FORMYLGLYCINE 0.98 75606 102.0195 NICOTINAMIDE 1.57 936 121.0407 N-METHYL-L-GLUTAMATE 0.9 439377 160.0615 Plasmenyl-LysoPE (P-18:1) 13.87 462.2992 Salicylic Acid-D4 9.96 46782907 141.0497 SARCOSINE/BETA-ALANINE 0.9 88.04 SUCCINATE 2.27 1110 117.0193 SUCCINIC ACID-13C4 2.27 16213533 121.0328 Sulfoacetaldehyde 0.75 160226 122.9758 TAURINE 0.72 1123 124.0074 Taurocholic acid (TCA) 9.99 514.2841 Taurodeoxycholic Acid (T-DCA) 10.75 498.2895 Tauroursodeoxycholic acid (T-UDCA)_R1 10.12 498.2895 Tauroursodeoxycholic acid (T-UDCA)_R2 9.93 498.2896 THREONINE/HOMOSERINE_R1 0.71 118.051 THREONINE/HOMOSERINE_R2 0.81 118.051 Tryptophan 7.62 6305 203.0826 Tryptophan-2,3,3-D3 7.62 206.1013 URACIL 1.35 1174 111.0199 URATE 1.79 1175 167.0209 URIDINE 2.78 6029 243.0619 XANTHINE 2.44 1188 151.026 Xanthurenic Acid 7.47 5699 204.0299 METABOLITES_END #END