#METABOLOMICS WORKBENCH amitch_20170111_122857 DATATRACK_ID:820 STUDY_ID:ST000571 ANALYSIS_ID:AN000880 PROJECT_ID:PR000419 VERSION 1 CREATED_ON March 16, 2017, 11:53 am #PROJECT PR:PROJECT_TITLE Metabolomics of uterine fluid of the cow PR:PROJECT_TYPE Research PR:PROJECT_SUMMARY The goal is to determine cyclic changes in the metabolome of uterine fluid PR:INSTITUTE University of Florida PR:DEPARTMENT IFAS PR:LAST_NAME Hansen PR:FIRST_NAME Peter PR:ADDRESS PO Box 110910 PR:EMAIL Hansen@animal.ufl.edu PR:PHONE 352-359-5753 PR:FUNDING_SOURCE USDA-NIFA #STUDY ST:STUDY_TITLE Metabolomics of uterine fluid of the cow ST:STUDY_TYPE time course ST:STUDY_SUMMARY Day 0, 3, 5 and 7 after estrus ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY P. J. Hansen ST:LAST_NAME Moss ST:FIRST_NAME James ST:ADDRESS 2250 SW Shealy Dr., Gainesville FL 32611 ST:EMAIL dushka@ufl.edu ST:PHONE (352) 339-2237 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 15 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Bos taurus SU:TAXONOMY_ID 9913 SU:GENOTYPE_STRAIN Holstein SU:AGE_OR_AGE_RANGE Adult SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER University of Florida SU:ANIMAL_HOUSING Pasture SU:ANIMAL_LIGHT_CYCLE Natural SU:ANIMAL_FEED Pasture SU:ANIMAL_WATER Ad Lib SU:ANIMAL_INCLUSION_CRITERIA Cyclic #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Cow_8404 PJH_001 Days after ovulation:D0 SUBJECT_SAMPLE_FACTORS Cow_8419 PJH_002 Days after ovulation:D0 SUBJECT_SAMPLE_FACTORS Cow_8471 PJH_003 Days after ovulation:D0 SUBJECT_SAMPLE_FACTORS Cow_8483 PJH_004 Days after ovulation:D0 SUBJECT_SAMPLE_FACTORS Cow_6339 PJH_005 Days after ovulation:D3 SUBJECT_SAMPLE_FACTORS Cow_7683 PJH_006 Days after ovulation:D3 SUBJECT_SAMPLE_FACTORS Cow_8195 PJH_007 Days after ovulation:D3 SUBJECT_SAMPLE_FACTORS Cow_8539 PJH_008 Days after ovulation:D3 SUBJECT_SAMPLE_FACTORS Cow_6391 PJH_009 Days after ovulation:D5 SUBJECT_SAMPLE_FACTORS Cow_8002 PJH_010 Days after ovulation:D5 SUBJECT_SAMPLE_FACTORS Cow_8041 PJH_011 Days after ovulation:D5 SUBJECT_SAMPLE_FACTORS Cow_7106 PJH_012 Days after ovulation:D7 SUBJECT_SAMPLE_FACTORS Cow_7699 PJH_013 Days after ovulation:D7 SUBJECT_SAMPLE_FACTORS Cow_8423 PJH_014 Days after ovulation:D7 SUBJECT_SAMPLE_FACTORS Cow_8669 PJH_015 Days after ovulation:D7 #COLLECTION CO:COLLECTION_SUMMARY Recover uterus at slaughter; flush uterine lumen with 30 ml DPBS CO:SAMPLE_TYPE Uterine fluid CO:COLLECTION_METHOD Flush CO:VOLUMEORAMOUNT_COLLECTED 30 ml CO:STORAGE_CONDITIONS -20 C #TREATMENT TR:TREATMENT_SUMMARY Uterine flushings collected at Day 0, 3, 5 and 7 after estrus #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol_plasma.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Scientific-Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol_plasma.pdf CH:CHROMATOGRAPHY_COMMENTS Ensure that Column is an ACE Excel 2 C18-PFP with dimensions of 100 x 2.1mm, 2.0 CH:CHROMATOGRAPHY_COMMENTS μm with a Halo C18-PFP guard attached #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol_plasma.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples PJH_001 PJH_002 PJH_003 PJH_004 PJH_005 PJH_006 PJH_007 PJH_008 PJH_009 PJH_010 PJH_011 PJH_012 PJH_013 PJH_014 PJH_015 Factors Days after ovulation:D0 Days after ovulation:D0 Days after ovulation:D0 Days after ovulation:D0 Days after ovulation:D3 Days after ovulation:D3 Days after ovulation:D3 Days after ovulation:D3 Days after ovulation:D5 Days after ovulation:D5 Days after ovulation:D5 Days after ovulation:D7 Days after ovulation:D7 Days after ovulation:D7 Days after ovulation:D7 2-Hydroxyhippuric acid 3540000.00 9480000.00 24900.00 54800.00 11600.00 2980.00 19600.00 30100.00 3690000.00 96000.00 169000.00 2030.00 3200.00 34400.00 2-HYDROXYPHENYLACETIC ACID 82800.00 325000.00 12500.00 9940.00 17000.00 12500.00 13100.00 13700.00 492000.00 12300.00 12800.00 14300.00 15600.00 15200.00 16100.00 3-(2-HYDROXYPHENYL)PROPANOATE_R1 488000.00 7350000.00 11400.00 13400.00 11500.00 11000.00 9110.00 14000.00 1610000.00 13200.00 34200.00 8030.00 8150.00 9440.00 10200.00 3-(2-HYDROXYPHENYL)PROPANOATE_R2 628000.00 6790000.00 11400.00 13400.00 11500.00 11000.00 9360.00 14000.00 3510000.00 23000.00 34200.00 7930.00 8150.00 11100.00 11100.00 3,4-Dihydroxybenzenesulfonic Acid 11500000.00 68500000.00 106000.00 222000.00 72400.00 20500.00 95700.00 149000.00 32500000.00 349000.00 809000.00 24300.00 19400.00 12800.00 196000.00 3-HYDROXY-3-METHYLGLUTARATE 141000.00 698000.00 74900.00 71900.00 76400.00 75800.00 70500.00 74300.00 275000.00 77000.00 72500.00 74500.00 79600.00 75100.00 78900.00 3-methyladipic acid 4510000.00 21000000.00 482000.00 667000.00 934000.00 745000.00 443000.00 657000.00 16500000.00 605000.00 905000.00 508000.00 644000.00 536000.00 607000.00 3-SULFINO-L-ALANINE 3610000.00 1260000.00 140000.00 119000.00 173000.00 167000.00 150000.00 295000.00 3380000.00 550000.00 458000.00 356000.00 361000.00 432000.00 360000.00 3-tert-Butyladipic acid 4660000.00 20500000.00 881000.00 911000.00 1240000.00 1280000.00 841000.00 1030000.00 18000000.00 927000.00 1340000.00 749000.00 938000.00 791000.00 898000.00 4-ACETAMIDOBUTANOATE_R1 419000.00 3960000.00 14800.00 31200.00 12200.00 12300.00 11200.00 16000.00 7880000.00 99400.00 44400.00 12000.00 5150.00 5200.00 21100.00 4-ACETAMIDOBUTANOATE_R2 227000.00 1330000.00 6570.00 16600.00 5270.00 3940.00 7110.00 12200.00 1810000.00 55900.00 26800.00 4480.00 5020.00 6700.00 11100.00 4-HYDROXYBENZALDEHYDE 191000.00 222000.00 163000.00 211000.00 391000.00 174000.00 156000.00 175000.00 256000.00 161000.00 256000.00 140000.00 308000.00 214000.00 174000.00 4-Hydroxybenzenesulfonic Acid 7970000.00 37600000.00 43000.00 149000.00 23100.00 10800.00 24400.00 84900.00 37300000.00 99500.00 431000.00 9670.00 10700.00 10900.00 31700.00 4-Hydroxyphenylacetate 124000.00 666000.00 13200.00 12200.00 12100.00 11000.00 9500.00 13200.00 1020000.00 13000.00 22400.00 10100.00 12300.00 13100.00 12000.00 4-oxoproline 3640000.00 2940000.00 1020000.00 2280000.00 2400000.00 1270000.00 661000.00 1120000.00 3330000.00 1490000.00 1120000.00 897000.00 1480000.00 1400000.00 1240000.00 6-Hydroxycaproic acid_R1 238000.00 2030000.00 112000.00 91200.00 73900.00 71500.00 66200.00 74800.00 1370000.00 72900.00 75300.00 80000.00 76300.00 77900.00 92000.00 6-Hydroxycaproic acid_R2 929000.00 85200.00 66300.00 66300.00 63000.00 68700.00 64900.00 59100.00 242000.00 70100.00 71400.00 61700.00 66500.00 76400.00 65500.00 ADENINE 544000.00 111000.00 24700.00 16700.00 32200.00 18000.00 12300.00 16100.00 170000.00 16200.00 17700.00 29700.00 38400.00 49000.00 26800.00 ALDOPENTOSE 2030000.00 8830000.00 37500.00 60800.00 39100.00 31500.00 32000.00 47300.00 6430000.00 84800.00 174000.00 58700.00 75500.00 73100.00 118000.00 ALLANTOIN 47200000.00 197000000.00 1640000.00 1590000.00 603000.00 597000.00 1010000.00 1430000.00 156000000.00 2680000.00 5950000.00 545000.00 481000.00 385000.00 2010000.00 ALPHA-HYDROXYISOBUTYRIC ACID 1340000.00 1060000.00 488000.00 774000.00 297000.00 128000.00 218000.00 150000.00 2040000.00 190000.00 141000.00 205000.00 279000.00 178000.00 188000.00 ASPARTATE 2030000.00 1530000.00 937000.00 722000.00 797000.00 922000.00 526000.00 899000.00 2000000.00 2110000.00 1270000.00 2130000.00 1840000.00 3410000.00 2450000.00 BOC-L-Tyrosine_R1 89000000.00 89000000.00 87600000.00 83900000.00 87900000.00 89300000.00 86600000.00 88000000.00 86000000.00 88600000.00 87500000.00 85800000.00 86200000.00 85700000.00 85800000.00 BOC-L-Tyrosine_R2 61300000.00 60600000.00 59500000.00 57800000.00 60700000.00 60200000.00 57700000.00 60000000.00 57900000.00 62200000.00 60800000.00 58900000.00 58900000.00 60300000.00 60700000.00 CITRAMALATE 381000.00 1210000.00 158000.00 114000.00 329000.00 168000.00 136000.00 144000.00 1120000.00 160000.00 146000.00 114000.00 149000.00 147000.00 128000.00 CITRATE 4270000.00 14200000.00 1470000.00 545000.00 926000.00 1110000.00 419000.00 1400000.00 23100000.00 1070000.00 1050000.00 510000.00 500000.00 496000.00 836000.00 CITRIC ACID-13C6 49600000.00 28200000.00 40400000.00 21300000.00 37000000.00 64300000.00 28900000.00 55000000.00 51600000.00 61600000.00 34400000.00 59800000.00 48700000.00 57900000.00 65900000.00 CREATINE 3100000.00 3360000.00 892000.00 1250000.00 1370000.00 596000.00 612000.00 902000.00 17900000.00 1610000.00 1850000.00 1360000.00 1310000.00 1460000.00 1940000.00 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 972000.00 8610000.00 36200.00 32000.00 40400.00 28400.00 47100.00 29800.00 14900000.00 105000.00 132000.00 88400.00 171000.00 215000.00 262000.00 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 727000.00 15100000.00 47700.00 157000.00 317000.00 106000.00 484000.00 58200.00 41500000.00 317000.00 98000.00 47600.00 132000.00 178000.00 78500.00 D-SACCHARIC ACID 132000.00 455000.00 9740.00 4660.00 5800.00 7760.00 8080.00 10400.00 1860000.00 42400.00 17000.00 25100.00 19700.00 26500.00 56300.00 ETHYLMALONIC ACID 687000.00 3170000.00 120000.00 124000.00 142000.00 122000.00 118000.00 125000.00 2960000.00 141000.00 164000.00 115000.00 122000.00 115000.00 127000.00 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 3280000.00 14600000.00 68800.00 77500.00 38900.00 750000.00 39100.00 63600.00 18300000.00 171000.00 223000.00 101000.00 105000.00 487000.00 186000.00 GLUCOSE/FRUCTOSE_R1 6980000.00 4260000.00 8430000.00 6630000.00 5300000.00 6260000.00 2480000.00 4580000.00 5210000.00 7120000.00 6980000.00 3130000.00 4120000.00 3640000.00 8420000.00 GLUCOSE/FRUCTOSE_R2 2390000.00 1370000.00 2870000.00 2470000.00 2100000.00 2140000.00 917000.00 1510000.00 1690000.00 2380000.00 2460000.00 1070000.00 1350000.00 1240000.00 2900000.00 GLYCERALDEHYDE/LACTATE 119000000.00 36400000.00 57100000.00 63400000.00 50300000.00 22700000.00 34100000.00 38200000.00 165000000.00 34100000.00 39600000.00 49800000.00 37000000.00 37800000.00 43700000.00 GLYCERIC ACID 666000.00 1400000.00 506000.00 415000.00 562000.00 420000.00 331000.00 373000.00 3390000.00 441000.00 499000.00 425000.00 415000.00 500000.00 596000.00 HOMOVANILLATE 1740000.00 11600000.00 27500.00 46100.00 28500.00 17800.00 29800.00 41800.00 8660000.00 70500.00 263000.00 17500.00 16000.00 17200.00 41300.00 HYPOXANTHINE 88200.00 783000.00 696000.00 1010000.00 1120000.00 219000.00 294000.00 679000.00 612000.00 1070000.00 651000.00 2730000.00 2870000.00 3330000.00 2900000.00 ISOCITRIC ACID_R1 316000.00 13800000.00 138000.00 48100.00 61600.00 85300.00 29800.00 94500.00 5220000.00 85600.00 137000.00 36200.00 104000.00 54300.00 83400.00 ISOCITRIC ACID_R2 539000.00 13800000.00 138000.00 48100.00 61600.00 85300.00 29800.00 94500.00 5290000.00 241000.00 137000.00 137000.00 144000.00 182000.00 255000.00 Kynurenic Acid 522000.00 3870000.00 8020.00 16800.00 45800.00 22500.00 8370.00 13500.00 4540000.00 28200.00 63700.00 4510.00 2520.00 4060.00 8750.00 L-GLUTAMIC ACID 13100000.00 7500000.00 5930000.00 5410000.00 5940000.00 3590000.00 3200000.00 5400000.00 5540000.00 9770000.00 10000000.00 7060000.00 5620000.00 9560000.00 12900000.00 L-GLUTAMINE 300000.00 1190000.00 939000.00 581000.00 545000.00 330000.00 296000.00 358000.00 1420000.00 569000.00 575000.00 896000.00 836000.00 1320000.00 1150000.00 L-Phenylalanine-13C6 1630000.00 1710000.00 1630000.00 1590000.00 1620000.00 1710000.00 1550000.00 1620000.00 1650000.00 1660000.00 1690000.00 1540000.00 1510000.00 1500000.00 1740000.00 L-Tryptophan-13C11 35000000.00 31300000.00 29800000.00 26700000.00 27400000.00 30500000.00 23400000.00 29300000.00 33200000.00 36900000.00 30200000.00 31400000.00 30400000.00 29200000.00 34700000.00 L-TYROSINE 292000.00 164000.00 296000.00 228000.00 205000.00 212000.00 119000.00 156000.00 358000.00 172000.00 163000.00 380000.00 461000.00 787000.00 389000.00 L-Tyrosine-13C6 881000.00 901000.00 919000.00 807000.00 953000.00 882000.00 873000.00 852000.00 822000.00 944000.00 896000.00 822000.00 919000.00 819000.00 979000.00 MALATE_R1 2480000.00 3510000.00 2460000.00 1800000.00 2040000.00 1180000.00 1330000.00 1530000.00 5740000.00 1960000.00 1840000.00 1770000.00 1510000.00 2890000.00 3270000.00 MALATE_R2 1930000.00 559000.00 991000.00 774000.00 728000.00 383000.00 404000.00 437000.00 3040000.00 468000.00 573000.00 611000.00 394000.00 513000.00 725000.00 Monobutyl phthalate 361000.00 404000.00 391000.00 422000.00 441000.00 399000.00 376000.00 374000.00 612000.00 420000.00 393000.00 393000.00 394000.00 438000.00 406000.00 N-Acetylaspartylglutamic acid 30800.00 101000.00 6930.00 16600.00 11400.00 9850.00 16500.00 15000.00 70600.00 51700.00 17100.00 5910.00 9720.00 5350.00 26000.00 N-ACETYL-DL-SERINE 126000.00 400000.00 40100.00 54000.00 87800.00 41000.00 23900.00 37600.00 435000.00 42000.00 47100.00 70400.00 51700.00 70700.00 78900.00 N-ACETYLGLYCINE 160000.00 392000.00 73200.00 251000.00 117000.00 63500.00 61600.00 66300.00 631000.00 88100.00 68100.00 97600.00 82700.00 63100.00 71100.00 N-ACETYL-L-ASPARTIC ACID 98800.00 303000.00 53400.00 56400.00 47000.00 42000.00 38100.00 72600.00 245000.00 179000.00 90300.00 42400.00 56600.00 44800.00 158000.00 N-ACETYL-L-LEUCINE 78500.00 482000.00 87200.00 112000.00 266000.00 110000.00 78800.00 98000.00 459000.00 90600.00 101000.00 91900.00 95200.00 107000.00 95000.00 N-ACETYLNEURAMINATE 48000.00 1380000.00 9310.00 9970.00 18800.00 18500.00 10400.00 35100.00 1420000.00 61300.00 39600.00 25900.00 27300.00 31500.00 56200.00 N-BOC-L-Aspartic Acid_R1 91600000.00 98100000.00 95400000.00 87200000.00 96000000.00 98400000.00 92700000.00 92500000.00 91700000.00 98200000.00 92500000.00 90300000.00 93600000.00 90300000.00 101000000.00 N-BOC-L-Aspartic Acid_R2 16400000.00 17200000.00 16800000.00 16000000.00 16500000.00 17100000.00 16800000.00 16400000.00 16500000.00 17000000.00 16200000.00 16300000.00 16600000.00 16300000.00 17600000.00 N-BOC-L-tert-Leucine_R1 57200000.00 62700000.00 51800000.00 52100000.00 47700000.00 55200000.00 52400000.00 48100000.00 61100000.00 51200000.00 52000000.00 49000000.00 51100000.00 45100000.00 53700000.00 N-BOC-L-tert-Leucine_R2 26800000.00 30100000.00 24200000.00 24000000.00 22600000.00 25800000.00 24300000.00 22900000.00 28400000.00 24600000.00 24600000.00 22700000.00 24300000.00 21600000.00 25500000.00 N-BOC-L-Tryptophan_R1 36000000.00 39300000.00 41200000.00 37200000.00 40700000.00 39900000.00 37700000.00 38700000.00 37700000.00 39500000.00 41200000.00 37600000.00 39400000.00 37600000.00 40700000.00 N-BOC-L-Tryptophan_R2 35200000.00 39400000.00 39900000.00 36700000.00 40300000.00 39200000.00 37100000.00 37700000.00 37200000.00 39800000.00 40700000.00 37300000.00 38800000.00 37300000.00 39800000.00 N-METHYL-L-GLUTAMATE 296000.00 801000.00 44300.00 64200.00 40900.00 42600.00 35100.00 60100.00 1130000.00 115000.00 128000.00 23500.00 29300.00 33800.00 92100.00 OROTIC ACID 229000.00 1850000.00 19100.00 17900.00 15400.00 11200.00 13900.00 13600.00 1650000.00 11900.00 17300.00 12200.00 13100.00 11200.00 17600.00 P-Cresol Sulfate 652000000.00 2640000000.00 6980000.00 14800000.00 3220000.00 1370000.00 6440000.00 7140000.00 2400000000.00 21000000.00 36200000.00 927000.00 819000.00 455000.00 10200000.00 PHOSPHO(ENOL)PYRUVIC ACID 10400.00 64200.00 19500.00 6310.00 5630.00 24300.00 6220.00 19900.00 1900000.00 65300.00 76800.00 15000.00 12600.00 40000.00 35900.00 Salicylic Acid-D4 5710000.00 6190000.00 5690000.00 4900000.00 5670000.00 5590000.00 5240000.00 5390000.00 5990000.00 5680000.00 5640000.00 5200000.00 5480000.00 5160000.00 5510000.00 SARCOSINE/BETA-ALANINE 1300000.00 1350000.00 350000.00 539000.00 518000.00 235000.00 236000.00 364000.00 6890000.00 632000.00 709000.00 580000.00 524000.00 574000.00 776000.00 SUCCINATE 30600000.00 4630000.00 2480000.00 2250000.00 2530000.00 1060000.00 1390000.00 1270000.00 24900000.00 1210000.00 1270000.00 1670000.00 2070000.00 2500000.00 2070000.00 SUCCINIC ACID-13C4 2780000.00 3310000.00 3260000.00 2760000.00 3340000.00 3160000.00 3140000.00 3320000.00 2770000.00 3490000.00 3050000.00 3240000.00 3530000.00 3260000.00 3480000.00 TAURINE 5670000.00 1800000.00 779000.00 647000.00 803000.00 597000.00 441000.00 1280000.00 13600000.00 1400000.00 1120000.00 4260000.00 3720000.00 6290000.00 5610000.00 Tryptophan-2,3,3-D3 16000000.00 14700000.00 13700000.00 12300000.00 12400000.00 13900000.00 10700000.00 13400000.00 14800000.00 17000000.00 13800000.00 14100000.00 13700000.00 13200000.00 15600000.00 URACIL 4710000.00 1540000.00 1710000.00 1700000.00 204000.00 115000.00 528000.00 211000.00 2290000.00 156000.00 177000.00 623000.00 585000.00 783000.00 1150000.00 URATE 18600000.00 29300000.00 2440000.00 1760000.00 1780000.00 707000.00 928000.00 890000.00 37200000.00 1600000.00 2660000.00 1580000.00 1660000.00 1840000.00 1260000.00 URIDINE 34000.00 361000.00 324000.00 323000.00 265000.00 232000.00 173000.00 247000.00 112000.00 512000.00 503000.00 377000.00 585000.00 745000.00 563000.00 UROCANATE 95200.00 869000.00 35500.00 115000.00 95500.00 67100.00 36600.00 51600.00 836000.00 65800.00 37600.00 36000.00 77200.00 60900.00 42100.00 Vanilloylglycine 75400.00 409000.00 3030.00 3000.00 1790.00 2850.00 2000.00 3090.00 395000.00 5370.00 18000.00 2270.00 2100.00 XANTHINE 1850000.00 1600000.00 1200000.00 899000.00 725000.00 593000.00 627000.00 820000.00 2650000.00 1640000.00 1150000.00 1440000.00 1390000.00 2160000.00 2100000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum 2-Hydroxyhippuric acid 7.36 10253 194.0457 2-HYDROXYPHENYLACETIC ACID 7.60 11914 151.0400 3-(2-HYDROXYPHENYL)PROPANOATE_R1 8.80 873 165.0558 3-(2-HYDROXYPHENYL)PROPANOATE_R2 8.60 873 165.0558 3,4-Dihydroxybenzenesulfonic Acid 6.40 189003 188.9864 3-HYDROXY-3-METHYLGLUTARATE 2.90 1662 161.0457 3-methyladipic acid 7.85 12292 159.0665 3-SULFINO-L-ALANINE 0.80 1549098 152.0023 3-tert-Butyladipic acid 9.85 5192 201.1136 4-ACETAMIDOBUTANOATE_R1 3.79 18189 144.0666 4-ACETAMIDOBUTANOATE_R2 3.52 18189 144.0666 4-HYDROXYBENZALDEHYDE 8.05 126 121.0296 4-Hydroxybenzenesulfonic Acid 6.92 4765 172.9914 4-Hydroxyphenylacetate 8.18 127 151.0400 4-oxoproline 1.74 107541 128.0352 6-Hydroxycaproic acid_R1 7.58 14490 131.0713 6-Hydroxycaproic acid_R2 7.87 14490 131.0713 ADENINE 1.42 190 134.0472 ALDOPENTOSE 0.83 149.0456 ALLANTOIN 0.80 204 157.0368 ALPHA-HYDROXYISOBUTYRIC ACID 2.09 11671 103.0398 ASPARTATE 0.72 83887 132.0300 BOC-L-Tyrosine_R1 10.00 206.0461 BOC-L-Tyrosine_R2 10.00 280.1181 CITRAMALATE 2.17 1081 147.0301 CITRATE 1.82 311 191.0201 CITRIC ACID-13C6 1.82 16217547 197.0393 CREATINE 0.89 586 130.0623 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.79 193.0356 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 0.83 377.0865 D-SACCHARIC ACID 0.73 33037 209.0305 ETHYLMALONIC ACID 6.01 11756 131.0349 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.72 195.0509 GLUCOSE/FRUCTOSE_R1 0.71 C00293;C01496 215.0331 GLUCOSE/FRUCTOSE_R2 0.71 5793 217.0296 GLYCERALDEHYDE/LACTATE 1.19 89.0236 GLYCERIC ACID 0.82 439194 105.0192 HOMOVANILLATE 7.47 1738 181.0504 HYPOXANTHINE 1.95 790 135.0308 ISOCITRIC ACID_R1 1.07 1198 191.0201 ISOCITRIC ACID_R2 0.95 1198 191.0201 Kynurenic Acid 7.66 3845 188.0353 L-GLUTAMIC ACID 0.76 33032 146.0459 L-GLUTAMINE 0.72 5961 145.0616 L-Phenylalanine-13C6 6.27 71309396 170.0918 L-Tryptophan-13C11 7.65 214.1193 L-TYROSINE 3.36 6057 180.0665 L-Tyrosine-13C6 3.36 12144755 186.0870 MALATE_R1 1.04 92824 133.0140 MALATE_R2 1.19 92824 133.0140 Monobutyl phthalate 11.40 8575 221.0825 N-Acetylaspartylglutamic acid 2.85 5255 303.0837 N-ACETYL-DL-SERINE 1.14 352294 146.0459 N-ACETYLGLYCINE 1.16 10972 116.0353 N-ACETYL-L-ASPARTIC ACID 1.38 65065 174.0410 N-ACETYL-L-LEUCINE 7.58 70912 172.0977 N-ACETYLNEURAMINATE 0.79 439197 308.0983 N-BOC-L-Aspartic Acid_R1 8.50 232.0827 N-BOC-L-Aspartic Acid_R2 8.50 158.0092 N-BOC-L-tert-Leucine_R1 10.87 156.0663 N-BOC-L-tert-Leucine_R2 10.87 230.1391 N-BOC-L-Tryptophan_R1 11.44 229.0617 N-BOC-L-Tryptophan_R2 11.44 303.1345 N-METHYL-L-GLUTAMATE 0.89 439377 160.0616 OROTIC ACID 1.14 967 155.0099 P-Cresol Sulfate 8.40 4615423 187.0066 PHOSPHO(ENOL)PYRUVIC ACID 0.78 1005 166.9747 Salicylic Acid-D4 9.94 46782907 141.0497 SARCOSINE/BETA-ALANINE 0.90 88.0400 SUCCINATE 2.21 1110 117.0191 SUCCINIC ACID-13C4 2.21 16213533 121.0330 TAURINE 0.71 1123 124.0071 Tryptophan-2,3,3-D3 7.65 206.1009 URACIL 1.32 1174 111.0198 URATE 1.76 1175 167.0211 URIDINE 2.72 6029 243.0616 UROCANATE 2.00 736715 137.0357 Vanilloylglycine 7.67 3083688 224.0569 XANTHINE 2.39 1188 151.0259 METABOLITES_END #END