#METABOLOMICS WORKBENCH amitch_20170126_115236 DATATRACK_ID:833 STUDY_ID:ST000556 ANALYSIS_ID:AN000854 PROJECT_ID:PR000407 VERSION 1 CREATED_ON February 16, 2017, 10:14 am #PROJECT PR:PROJECT_TITLE IROA feasibility project; plasticizers as obesogens in zebrafish PR:PROJECT_SUMMARY IROA feasibility project; plasticizers as obesogens in zebrafish PR:INSTITUTE University of Florida PR:DEPARTMENT Physiological Sciences PR:LAST_NAME Martyniuk PR:FIRST_NAME Chris PR:ADDRESS 2187 Mowry Rd. Bldg 471 PR:EMAIL cmartyn@ufl.edu PR:PHONE 352-294-4636 PR:FUNDING_SOURCE "Southeastern Center for Integrated Metabolomics (SECIM) pilot and feasibility PR:FUNDING_SOURCE funding, NIH U24 DK097209 " #STUDY ST:STUDY_TITLE IROA feasibility project; plasticizers as obesogens in zebrafish ST:STUDY_TYPE (1) IROA label (2) Zebrafish exposed to DEHP ST:STUDY_SUMMARY Zebrafish were fed IROA labelled nematodes (smaple 1-4); In a second experiment, ST:STUDY_SUMMARY zebrafish larvae were exposed to DEHP, a chemical that is a suspected obesogen. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LAST_NAME Martyniuk ST:FIRST_NAME Chris ST:ADDRESS 2187 Mowry Rd. Bldg 471 ST:EMAIL cmartyn@ufl.edu ST:PHONE 352-294-4636 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 20 ST:STUDY_COMMENTS Expt 2: Two groups (control) + DEHP-treated (n=10 larvae pools or biological ST:STUDY_COMMENTS replicates) #SUBJECT SU:SUBJECT_TYPE Larval fish at one month SU:SUBJECT_SPECIES Danio rerio SU:TAXONOMY_ID 7955 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS DEHP M1A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M2A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M3A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M5A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M7A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M11A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M12A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M15A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M18A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DEHP M20A Chemical Treatment:DEHP SUBJECT_SAMPLE_FACTORS DMSO C2A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C3A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C4A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C5A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C9A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C10A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C12A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C13A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C15A Chemical Treatment:DMSO SUBJECT_SAMPLE_FACTORS DMSO C18A Chemical Treatment:DMSO #COLLECTION CO:COLLECTION_SUMMARY Expt 2: Larval zebrafish were exposed to a plastic for 96 hours. Fish were CO:COLLECTION_SUMMARY pooled into groups of 5 (10 biological replicates derived from 10 independent CO:COLLECTION_SUMMARY technical replicates. CO:SAMPLE_TYPE Whole larval fish. #TREATMENT TR:TREATMENT_SUMMARY Expt 2: Larval zebrafish were exposed to a plastic for 96 hours. TR:TREATMENT_COMPOUND DEHP (a plastic) TR:TREATMENT_ROUTE waterborne TR:TREATMENT_DOSE 10 uM DEHP TR:TREATMENT_DOSEDURATION 96 hours TR:TREATMENT_VEHICLE DMSO TR:ANIMAL_VET_TREATMENTS None TR:ANIMAL_ANESTHESIA Tricaine TR:ANIMAL_FASTING Early stage larval fish, do not feed for first 144 hours. TR:ANIMAL_ENDP_EUTHANASIA MS-222 or Tricaine TR:ANIMAL_ENDP_TISSUE_COLL_LIST Whole larval fish placed into a vial. Five fish per vial. TR:ANIMAL_ENDP_CLINICAL_SIGNS No clinical signs #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics Global_LCMS.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) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Metabolomics Global_LCMS.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 M1A M2A M3A M5A M7A M11A M12A M15A M18A M20A C2A C3A C4A C5A C9A C10A C12A C13A C15A C18A Factors Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DEHP Chemical Treatment:DMSO Chemical Treatment:DMSO Chemical Treatment:DMSO Chemical Treatment:DMSO Chemical Treatment:DMSO Chemical Treatment:DMSO Chemical Treatment:DMSO Chemical Treatment:DMSO Chemical Treatment:DMSO Chemical Treatment:DMSO 3-HYDROXY-3-METHYLGLUTARATE 45700.00 67300.00 52800.00 64500.00 52100.00 71200.00 51100.00 65400.00 78600.00 73400.00 44700.00 57300.00 63200.00 62400.00 56600.00 62100.00 75800.00 81700.00 67600.00 80200.00 3-methyladipic acid 396000.00 436000.00 434000.00 441000.00 302000.00 415000.00 403000.00 595000.00 572000.00 442000.00 379000.00 578000.00 454000.00 419000.00 454000.00 394000.00 455000.00 426000.00 493000.00 418000.00 3-tert-Butyladipic acid 685000.00 842000.00 813000.00 903000.00 573000.00 798000.00 689000.00 922000.00 1020000.00 748000.00 742000.00 967000.00 883000.00 825000.00 862000.00 661000.00 858000.00 859000.00 785000.00 818000.00 4-HYDROXYBENZALDEHYDE 121000.00 132000.00 139000.00 122000.00 110000.00 122000.00 116000.00 160000.00 148000.00 143000.00 121000.00 280000.00 127000.00 211000.00 134000.00 207000.00 136000.00 144000.00 378000.00 135000.00 4-oxoproline 790000.00 945000.00 769000.00 874000.00 1420000.00 1940000.00 763000.00 1650000.00 2350000.00 2210000.00 658000.00 1050000.00 1090000.00 646000.00 855000.00 1860000.00 1370000.00 2550000.00 2240000.00 2590000.00 Ascorbic acid 594000.00 445000.00 438000.00 283000.00 1560000.00 2330000.00 940000.00 867000.00 3440000.00 5860000.00 506000.00 400000.00 699000.00 414000.00 264000.00 4800000.00 2900000.00 6680000.00 2470000.00 6510000.00 ASPARTATE 3040000.00 2610000.00 2560000.00 2480000.00 3810000.00 4180000.00 2330000.00 2760000.00 3740000.00 3960000.00 2060000.00 2320000.00 2320000.00 2280000.00 2340000.00 4640000.00 3810000.00 4660000.00 3910000.00 4980000.00 BOC-L-Tyrosine_R1 64300000.00 79200000.00 74200000.00 73100000.00 59300000.00 75200000.00 66500000.00 75000000.00 77400000.00 70400000.00 66400000.00 73600000.00 76200000.00 71400000.00 73700000.00 64800000.00 76300000.00 74800000.00 64300000.00 74600000.00 BOC-L-Tyrosine_R2 38500000.00 45500000.00 44200000.00 42600000.00 35800000.00 45000000.00 39400000.00 43200000.00 44700000.00 42000000.00 39900000.00 43700000.00 45100000.00 42700000.00 43400000.00 38400000.00 44200000.00 42800000.00 38700000.00 43400000.00 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 865000.00 396000.00 488000.00 421000.00 359000.00 335000.00 280000.00 562000.00 368000.00 437000.00 199000.00 303000.00 183000.00 196000.00 203000.00 461000.00 355000.00 504000.00 326000.00 469000.00 C6H12O6-HEXOSE/KETOSE/INOSITOL 1020000.00 750000.00 693000.00 670000.00 2380000.00 2090000.00 741000.00 608000.00 2340000.00 2540000.00 502000.00 349000.00 386000.00 407000.00 419000.00 2740000.00 1820000.00 4080000.00 2290000.00 3230000.00 CITRAMALATE 110000.00 146000.00 123000.00 128000.00 106000.00 141000.00 113000.00 170000.00 158000.00 160000.00 112000.00 142000.00 145000.00 119000.00 166000.00 117000.00 128000.00 138000.00 143000.00 161000.00 CITRATE 1330000.00 312000.00 368000.00 279000.00 164000.00 185000.00 156000.00 734000.00 201000.00 182000.00 213000.00 287000.00 365000.00 289000.00 287000.00 148000.00 183000.00 769000.00 178000.00 149000.00 CITRIC ACID-13C6 40400000.00 51800000.00 46900000.00 51200000.00 35500000.00 49600000.00 46400000.00 50800000.00 46400000.00 43700000.00 45600000.00 47700000.00 52700000.00 45900000.00 52600000.00 37200000.00 51200000.00 47800000.00 38200000.00 47200000.00 CREATINE 1070000.00 843000.00 730000.00 556000.00 3710000.00 4360000.00 1600000.00 1550000.00 5060000.00 4640000.00 910000.00 675000.00 985000.00 981000.00 519000.00 4610000.00 3820000.00 6370000.00 4310000.00 5910000.00 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 79400.00 50300.00 54800.00 36900.00 447000.00 550000.00 159000.00 144000.00 754000.00 1150000.00 69700.00 49000.00 95400.00 52200.00 32200.00 1120000.00 724000.00 1320000.00 621000.00 1460000.00 DIHYDROXYACETONE PHOSPHATE 304000.00 55800.00 62900.00 32300.00 796000.00 1010000.00 134000.00 85400.00 1120000.00 1030000.00 32200.00 22200.00 26500.00 34000.00 20300.00 985000.00 459000.00 973000.00 643000.00 1070000.00 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 2250000.00 101000.00 130000.00 102000.00 124000.00 83900.00 78600.00 162000.00 108000.00 123000.00 51600.00 83700.00 58900.00 58800.00 52400.00 119000.00 104000.00 153000.00 109000.00 158000.00 D-SACCHARIC ACID 104000.00 72200.00 65800.00 49800.00 462000.00 491000.00 153000.00 129000.00 516000.00 400000.00 73300.00 54800.00 70400.00 80000.00 41500.00 464000.00 369000.00 641000.00 537000.00 475000.00 Fumaric Acid 43800.00 23300.00 21000.00 18600.00 249000.00 301000.00 62000.00 54600.00 451000.00 390000.00 30600.00 21200.00 33400.00 33500.00 16700.00 411000.00 242000.00 575000.00 417000.00 531000.00 GLUCOSE/FRUCTOSE 3120000.00 2180000.00 2500000.00 2190000.00 2020000.00 2390000.00 1700000.00 2350000.00 3080000.00 3130000.00 1440000.00 1990000.00 1580000.00 1570000.00 1500000.00 2850000.00 2560000.00 4680000.00 3040000.00 3900000.00 Glyceraldehyde 214000.00 201000.00 175000.00 161000.00 182000.00 209000.00 163000.00 135000.00 293000.00 284000.00 124000.00 93500.00 112000.00 111000.00 112000.00 210000.00 224000.00 365000.00 240000.00 310000.00 GLYCERALDEHYDE/LACTATE 3460000.00 4130000.00 3060000.00 3200000.00 8660000.00 9320000.00 4120000.00 6900000.00 13400000.00 11200000.00 2830000.00 4400000.00 5000000.00 2720000.00 3730000.00 12000000.00 6790000.00 13000000.00 10900000.00 11900000.00 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 367000.00 168000.00 216000.00 179000.00 1760000.00 1630000.00 553000.00 325000.00 1990000.00 1570000.00 201000.00 103000.00 146000.00 142000.00 143000.00 1760000.00 1100000.00 1890000.00 1150000.00 1710000.00 GUANINE 771000.00 1450000.00 1420000.00 1460000.00 693000.00 1400000.00 1110000.00 2020000.00 1540000.00 1280000.00 1330000.00 1780000.00 2420000.00 1560000.00 1340000.00 879000.00 1660000.00 2010000.00 1200000.00 1500000.00 HYPOXANTHINE 1160000.00 998000.00 1040000.00 894000.00 2780000.00 2820000.00 1100000.00 1340000.00 3620000.00 3140000.00 1010000.00 984000.00 1360000.00 1050000.00 788000.00 3850000.00 2830000.00 4990000.00 3120000.00 4310000.00 L-2-PHOSPHOGLYCERIC ACID 695000.00 340000.00 324000.00 209000.00 1930000.00 2280000.00 1110000.00 691000.00 2560000.00 2720000.00 454000.00 194000.00 382000.00 315000.00 237000.00 2430000.00 2620000.00 2950000.00 1580000.00 3380000.00 L-CARNITINE 326000.00 897000.00 726000.00 404000.00 5130000.00 5680000.00 1520000.00 2900000.00 11400000.00 3450000.00 1050000.00 865000.00 1230000.00 1590000.00 457000.00 3520000.00 5000000.00 10700000.00 8130000.00 11800000.00 L-GLUTAMIC ACID 4020000.00 2840000.00 2660000.00 1950000.00 12000000.00 14200000.00 5410000.00 4740000.00 16600000.00 14800000.00 2890000.00 2430000.00 3080000.00 3200000.00 1950000.00 15100000.00 12600000.00 21300000.00 15100000.00 22400000.00 L-GLUTAMINE 3000000.00 2280000.00 2600000.00 1840000.00 5560000.00 9040000.00 3120000.00 3990000.00 9270000.00 8550000.00 1870000.00 1920000.00 2130000.00 2120000.00 1630000.00 7580000.00 6370000.00 9260000.00 7020000.00 8300000.00 L-Phenylalanine-13C6 1480000.00 1920000.00 1770000.00 1830000.00 1360000.00 1900000.00 1510000.00 1960000.00 1860000.00 1660000.00 1580000.00 1850000.00 1970000.00 1750000.00 1820000.00 1310000.00 1910000.00 1890000.00 1460000.00 1780000.00 L-Tryptophan-13C11 27600000.00 34100000.00 32700000.00 33100000.00 27200000.00 34700000.00 27300000.00 32600000.00 35600000.00 27100000.00 28200000.00 32100000.00 31200000.00 33400000.00 31700000.00 21500000.00 32200000.00 32300000.00 30000000.00 33800000.00 L-TYROSINE 928000.00 424000.00 479000.00 356000.00 808000.00 1340000.00 369000.00 562000.00 1190000.00 1040000.00 296000.00 378000.00 390000.00 401000.00 293000.00 1070000.00 746000.00 1150000.00 963000.00 1790000.00 L-Tyrosine-13C6 673000.00 1010000.00 901000.00 995000.00 598000.00 983000.00 757000.00 999000.00 1020000.00 839000.00 764000.00 903000.00 965000.00 917000.00 961000.00 651000.00 1030000.00 1030000.00 711000.00 962000.00 MALATE 2210000.00 1200000.00 1130000.00 835000.00 12400000.00 15300000.00 4020000.00 3160000.00 20700000.00 17800000.00 1500000.00 1080000.00 1650000.00 1580000.00 843000.00 18800000.00 12500000.00 26700000.00 18800000.00 24400000.00 Mono-(2-Ethylhexyl) Phthalate 736000.00 967000.00 934000.00 955000.00 662000.00 980000.00 766000.00 1080000.00 1120000.00 893000.00 726000.00 836000.00 930000.00 1500000.00 850000.00 623000.00 908000.00 897000.00 727000.00 881000.00 Monobutyl phthalate 393000.00 442000.00 406000.00 406000.00 497000.00 491000.00 374000.00 481000.00 485000.00 496000.00 380000.00 386000.00 423000.00 497000.00 422000.00 479000.00 466000.00 492000.00 443000.00 481000.00 N-ACETYL-L-ASPARTIC ACID 968000.00 933000.00 866000.00 595000.00 6330000.00 7650000.00 1880000.00 2330000.00 9050000.00 7850000.00 976000.00 952000.00 1280000.00 1230000.00 622000.00 8730000.00 6180000.00 12100000.00 8070000.00 11000000.00 N-ACETYLNEURAMINATE 856000.00 740000.00 675000.00 555000.00 604000.00 796000.00 520000.00 670000.00 801000.00 817000.00 466000.00 516000.00 359000.00 478000.00 391000.00 521000.00 624000.00 951000.00 713000.00 855000.00 N-BOC-L-Aspartic Acid_R1 66600000.00 80700000.00 75100000.00 78500000.00 59300000.00 76100000.00 69900000.00 77000000.00 78600000.00 71800000.00 67900000.00 77400000.00 76100000.00 75600000.00 77100000.00 63000000.00 79600000.00 80800000.00 69700000.00 77500000.00 N-BOC-L-Aspartic Acid_R2 12200000.00 14200000.00 13300000.00 14100000.00 11300000.00 13500000.00 12600000.00 13800000.00 14300000.00 12300000.00 12200000.00 13300000.00 13800000.00 12900000.00 13600000.00 11400000.00 14200000.00 14200000.00 11900000.00 13900000.00 N-BOC-L-tert-Leucine_R1 39800000.00 45700000.00 44200000.00 43500000.00 37100000.00 44000000.00 40500000.00 44600000.00 46700000.00 43500000.00 37700000.00 44200000.00 44500000.00 42500000.00 43000000.00 36500000.00 45600000.00 44900000.00 39800000.00 44500000.00 N-BOC-L-tert-Leucine_R2 16300000.00 19000000.00 18700000.00 18400000.00 15200000.00 19100000.00 16700000.00 18500000.00 19200000.00 18800000.00 15900000.00 18900000.00 18500000.00 18100000.00 18300000.00 15200000.00 18800000.00 18700000.00 16400000.00 18700000.00 N-BOC-L-Tryptophan_R1 24400000.00 31300000.00 28900000.00 30100000.00 22500000.00 28900000.00 25100000.00 28900000.00 28600000.00 25000000.00 26900000.00 30000000.00 31300000.00 29600000.00 30100000.00 24900000.00 31400000.00 29900000.00 24000000.00 29100000.00 N-BOC-L-Tryptophan_R2 21600000.00 26100000.00 25800000.00 25700000.00 20200000.00 25300000.00 22400000.00 24600000.00 23900000.00 22300000.00 24200000.00 26300000.00 26800000.00 26500000.00 26400000.00 22100000.00 26300000.00 25100000.00 21300000.00 25000000.00 Salicylic Acid-D4 4410000.00 5750000.00 5130000.00 5560000.00 3990000.00 5390000.00 4590000.00 5510000.00 5740000.00 4910000.00 4550000.00 5210000.00 5560000.00 5150000.00 5300000.00 4390000.00 5650000.00 5640000.00 4550000.00 5390000.00 SARCOSINE/BETA-ALANINE 492000.00 340000.00 333000.00 254000.00 1730000.00 1810000.00 708000.00 674000.00 2160000.00 1970000.00 415000.00 297000.00 429000.00 437000.00 249000.00 2150000.00 1630000.00 2690000.00 1880000.00 2520000.00 SUCCINATE 235000.00 260000.00 242000.00 238000.00 317000.00 404000.00 246000.00 408000.00 525000.00 520000.00 190000.00 266000.00 310000.00 363000.00 307000.00 450000.00 401000.00 605000.00 552000.00 562000.00 SUCCINIC ACID-13C4 1780000.00 2300000.00 2140000.00 2280000.00 1580000.00 2290000.00 1850000.00 2280000.00 2330000.00 2130000.00 1820000.00 2110000.00 2180000.00 2120000.00 2130000.00 1740000.00 2420000.00 2520000.00 1960000.00 2340000.00 TAURINE 1810000.00 1470000.00 1440000.00 1170000.00 8890000.00 8850000.00 3160000.00 2650000.00 9900000.00 8280000.00 1630000.00 1160000.00 1490000.00 1920000.00 907000.00 10500000.00 7660000.00 12300000.00 9710000.00 10100000.00 THREONINE/HOMOSERINE 857000.00 622000.00 680000.00 530000.00 718000.00 1330000.00 489000.00 470000.00 926000.00 936000.00 386000.00 427000.00 416000.00 448000.00 398000.00 981000.00 865000.00 1040000.00 945000.00 1160000.00 Tryptophan 1320000.00 823000.00 927000.00 695000.00 2730000.00 3230000.00 1210000.00 1170000.00 3500000.00 2960000.00 744000.00 745000.00 791000.00 938000.00 657000.00 2620000.00 2440000.00 3940000.00 3510000.00 4080000.00 Tryptophan-2,3,3-D3 12400000.00 15000000.00 15000000.00 14400000.00 11900000.00 15600000.00 12400000.00 14800000.00 16100000.00 12000000.00 12400000.00 14700000.00 13900000.00 14900000.00 14600000.00 9520000.00 14900000.00 15000000.00 13700000.00 14900000.00 URACIL 60200.00 36100.00 32200.00 33100.00 460000.00 452000.00 126000.00 52200.00 637000.00 605000.00 40900.00 27200.00 41300.00 31600.00 32300.00 935000.00 510000.00 977000.00 637000.00 849000.00 URATE 7170000.00 2330000.00 3060000.00 1860000.00 8990000.00 9820000.00 3150000.00 2490000.00 10600000.00 9820000.00 1740000.00 1570000.00 2160000.00 2050000.00 1400000.00 10200000.00 8940000.00 14900000.00 9760000.00 12100000.00 URIDINE 337000.00 219000.00 244000.00 157000.00 559000.00 748000.00 264000.00 335000.00 906000.00 736000.00 170000.00 180000.00 189000.00 199000.00 132000.00 638000.00 638000.00 1260000.00 713000.00 1110000.00 XANTHINE 764000.00 496000.00 626000.00 571000.00 759000.00 361000.00 232000.00 231000.00 499000.00 534000.00 332000.00 249000.00 298000.00 271000.00 238000.00 802000.00 528000.00 691000.00 471000.00 654000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum Local ID 3-HYDROXY-3-METHYLGLUTARATE 2.93 1662 161.0454 3-methyladipic acid 7.86 12292 159.0663 3-tert-Butyladipic acid 9.87 5192 201.1136 4-HYDROXYBENZALDEHYDE 8.05 126 121.0296 4-oxoproline 1.77 107541 128.0351 Ascorbic acid 1.16 54670067 175.0249 ASPARTATE 0.71 83887 132.0299 BOC-L-Tyrosine_R1 10.01 206.0458 BOC-L-Tyrosine_R2 10.01 280.1194 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 0.79 341.1087 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.77 179.0563 CITRAMALATE 2.20 1081 147.0299 CITRATE 1.85 311 191.0198 CITRIC ACID-13C6 1.85 16217547 197.0392 CREATINE 0.90 586 130.0621 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.85 193.0350 DIHYDROXYACETONE PHOSPHATE 0.71 668 168.9902 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 0.79 377.0859 D-SACCHARIC ACID 0.71 33037 209.0303 Fumaric Acid 2.02 444972 C00122 115.0036 GLUCOSE/FRUCTOSE 0.72 C00293/C01496 215.0327 Glyceraldehyde 0.74 751 C02154 89.0239 GLYCERALDEHYDE/LACTATE 1.21 89.0237 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 0.71 171.0061 GUANINE 1.47 764 150.0421 HYPOXANTHINE 1.99 790 135.0313 L-2-PHOSPHOGLYCERIC ACID 0.72 439278 184.9853 L-CARNITINE 1.08 10917 196.0722 L-GLUTAMIC ACID 0.75 33032 146.0457 L-GLUTAMINE 0.72 5961 145.0615 L-Phenylalanine-13C6 6.28 71309396 170.0915 L-Tryptophan-13C11 7.65 214.1190 L-TYROSINE 3.41 6057 180.0662 L-Tyrosine-13C6 3.41 12144755 186.0867 MALATE 1.05 92824 133.0139 Mono-(2-Ethylhexyl) Phthalate 13.54 20393 277.1445 Monobutyl phthalate 11.42 8575 221.0821 N-ACETYL-L-ASPARTIC ACID 1.42 65065 174.0408 N-ACETYLNEURAMINATE 0.79 439197 308.0981 N-BOC-L-Aspartic Acid_R1 8.51 232.0830 N-BOC-L-Aspartic Acid_R2 8.51 158.0089 N-BOC-L-tert-Leucine_R1 10.88 156.0664 N-BOC-L-tert-Leucine_R2 10.88 230.1392 N-BOC-L-Tryptophan_R1 11.46 229.0614 N-BOC-L-Tryptophan_R2 11.46 303.1340 Salicylic Acid-D4 9.95 46782907 141.0495 SARCOSINE/BETA-ALANINE 0.89 88.0398 SUCCINATE 2.24 1110 117.0189 SUCCINIC ACID-13C4 2.25 16213533 121.0328 TAURINE 0.70 1123 124.0074 THREONINE/HOMOSERINE 0.73 118.0510 Tryptophan 7.65 6305 203.0824 Tryptophan-2,3,3-D3 7.65 206.1015 URACIL 1.35 1174 111.0196 URATE 1.79 1175 167.0208 URIDINE 2.77 6029 243.0613 XANTHINE 2.45 1188 151.0257 METABOLITES_END #END