#METABOLOMICS WORKBENCH amitch_20170126_115236 DATATRACK_ID:833 STUDY_ID:ST000556 ANALYSIS_ID:AN000853 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 POSITIVE #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 2,4-DIHYDROXYPTERIDINE 6010.00 1910.00 30100.00 36100.00 8570.00 6030.00 34500.00 18800.00 2330.00 1850.00 6630.00 2020.00 22200.00 19800.00 30200.00 40700.00 37400.00 2-Aminonicotinic acid 268000.00 199000.00 210000.00 222000.00 53400.00 33200.00 208000.00 210000.00 52300.00 213000.00 162000.00 177000.00 228000.00 197000.00 147000.00 182000.00 129000.00 164000.00 54400.00 191000.00 2-Hydroxyphenylalanine 12900000.00 4190000.00 5020000.00 3500000.00 12800000.00 14000000.00 4380000.00 5360000.00 11500000.00 12100000.00 3600000.00 3920000.00 3750000.00 4430000.00 2980000.00 16400000.00 7000000.00 11100000.00 13400000.00 18300000.00 3,4-DIHYDROXY-L-PHENYLALANINE 96400.00 26500.00 31500.00 20800.00 383000.00 303000.00 66200.00 51100.00 289000.00 266000.00 33900.00 25600.00 17300.00 39100.00 22000.00 307000.00 160000.00 371000.00 546000.00 379000.00 3,5-Di-tert-butylbenzaldehyde 801000.00 797000.00 817000.00 826000.00 805000.00 802000.00 767000.00 804000.00 811000.00 795000.00 756000.00 782000.00 823000.00 779000.00 760000.00 797000.00 804000.00 747000.00 768000.00 820000.00 4-AMINOBUTANOATE (GABA) 1910000.00 1260000.00 1320000.00 963000.00 8850000.00 5580000.00 1950000.00 1810000.00 7190000.00 6090000.00 1450000.00 1100000.00 1340000.00 1570000.00 801000.00 10100000.00 5540000.00 10300000.00 7950000.00 8760000.00 4-GUANIDINOBUTANOATE 141000.00 73000.00 71700.00 74600.00 119000.00 115000.00 61700.00 113000.00 139000.00 111000.00 51200.00 69900.00 52700.00 41500.00 53800.00 165000.00 101000.00 144000.00 145000.00 98500.00 5-AMINOLEVULINIC ACID 290000.00 191000.00 199000.00 150000.00 1480000.00 897000.00 359000.00 310000.00 1050000.00 993000.00 262000.00 170000.00 218000.00 246000.00 116000.00 1670000.00 827000.00 1490000.00 1190000.00 1430000.00 5-Hydroxymethyl-2-furaldehyde 718000.00 488000.00 475000.00 349000.00 447000.00 711000.00 554000.00 790000.00 741000.00 818000.00 232000.00 349000.00 238000.00 200000.00 253000.00 496000.00 527000.00 1050000.00 712000.00 879000.00 5-METHYLCYTOSINE HYDROCLORIDE 154000.00 80900.00 112000.00 69900.00 181000.00 169000.00 111000.00 88200.00 142000.00 199000.00 87900.00 76500.00 87400.00 87000.00 65900.00 248000.00 164000.00 186000.00 198000.00 157000.00 5-OXO-L-PROLINE 1600000.00 1550000.00 1270000.00 1350000.00 3100000.00 3050000.00 1480000.00 2700000.00 3640000.00 3610000.00 1200000.00 1820000.00 1710000.00 1070000.00 1390000.00 3980000.00 2110000.00 4050000.00 4240000.00 4020000.00 ADENINE 242000.00 205000.00 210000.00 168000.00 127000.00 172000.00 136000.00 190000.00 145000.00 143000.00 134000.00 178000.00 172000.00 177000.00 125000.00 87600.00 97400.00 119000.00 96800.00 120000.00 ALDO/KETO-HEXOSE 1330000.00 1090000.00 1250000.00 1260000.00 990000.00 889000.00 1030000.00 1160000.00 1230000.00 1200000.00 803000.00 901000.00 766000.00 787000.00 780000.00 1100000.00 1130000.00 1640000.00 1350000.00 1350000.00 Allopurinol 9180000.00 4630000.00 1200000.00 3580000.00 17900000.00 12600000.00 6330000.00 6500000.00 15100000.00 14900000.00 4890000.00 4090000.00 5400000.00 5390000.00 2970000.00 20700000.00 13000000.00 21100000.00 15600000.00 17100000.00 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 220000.00 147000.00 132000.00 75000.00 991000.00 1140000.00 470000.00 406000.00 1400000.00 1510000.00 152000.00 126000.00 165000.00 146000.00 93400.00 1420000.00 923000.00 1840000.00 1530000.00 1760000.00 BETAINE_R1 33700000.00 27200000.00 24700000.00 18000000.00 127000000.00 112000000.00 58800000.00 51500000.00 137000000.00 127000000.00 30400000.00 25300000.00 32300000.00 31500000.00 18800000.00 171000000.00 97100000.00 175000000.00 137000000.00 163000000.00 BETAINE_R2 33700000.00 27900000.00 25000000.00 18200000.00 51900000.00 53800000.00 59900000.00 51100000.00 46400000.00 49100000.00 30500000.00 25300000.00 32700000.00 32000000.00 18700000.00 63400000.00 34000000.00 61300000.00 56200000.00 65900000.00 Bis(2-ethylhexyl) phthalate 4990000.00 3760000.00 3550000.00 3350000.00 4830000.00 5110000.00 4410000.00 3820000.00 3550000.00 4890000.00 6620000.00 5610000.00 4050000.00 4800000.00 7030000.00 3470000.00 3680000.00 3810000.00 5390000.00 4340000.00 BOC-D-Phenylalanine_R1 128000000.00 133000000.00 123000000.00 132000000.00 130000000.00 126000000.00 126000000.00 128000000.00 125000000.00 129000000.00 123000000.00 126000000.00 138000000.00 135000000.00 130000000.00 131000000.00 133000000.00 130000000.00 126000000.00 129000000.00 BOC-D-Phenylalanine_R2 3780000.00 3520000.00 3480000.00 4010000.00 3630000.00 3510000.00 3790000.00 3770000.00 3630000.00 3470000.00 3340000.00 3570000.00 4020000.00 3860000.00 3700000.00 3740000.00 3810000.00 3710000.00 3770000.00 3220000.00 BOC-L-Tyrosine_R1 96400000.00 98700000.00 98200000.00 100000000.00 91900000.00 94700000.00 95900000.00 97200000.00 98800000.00 95800000.00 90700000.00 96400000.00 101000000.00 90100000.00 96600000.00 96800000.00 95900000.00 97300000.00 91000000.00 101000000.00 BOC-L-Tyrosine_R2 5580000.00 5800000.00 6270000.00 5890000.00 5450000.00 5600000.00 5560000.00 5960000.00 6250000.00 6020000.00 5330000.00 6080000.00 5740000.00 5790000.00 5700000.00 6010000.00 5850000.00 5780000.00 5570000.00 6260000.00 Caffeine-D3 27700000.00 29500000.00 27800000.00 26200000.00 25200000.00 25000000.00 29600000.00 28700000.00 25800000.00 29200000.00 26300000.00 27000000.00 29600000.00 27500000.00 27100000.00 27500000.00 27200000.00 26700000.00 24100000.00 28800000.00 Choline 44800000.00 31200000.00 35100000.00 27100000.00 62600000.00 55300000.00 36100000.00 36000000.00 68100000.00 62800000.00 27300000.00 28100000.00 26000000.00 31000000.00 23700000.00 71500000.00 53600000.00 74000000.00 55700000.00 67600000.00 CITRULLINE 3060000.00 1930000.00 2330000.00 1640000.00 3180000.00 3210000.00 1290000.00 1900000.00 3510000.00 3410000.00 1430000.00 1670000.00 1370000.00 1540000.00 1400000.00 4080000.00 2760000.00 4790000.00 4640000.00 5510000.00 CREATINE 43600000.00 25600000.00 25200000.00 17600000.00 180000000.00 134000000.00 57600000.00 47900000.00 159000000.00 161000000.00 32300000.00 22400000.00 31100000.00 32100000.00 17100000.00 215000000.00 115000000.00 205000000.00 170000000.00 190000000.00 Creatine-D3 19000000.00 19200000.00 18400000.00 18500000.00 16000000.00 16200000.00 18400000.00 18100000.00 16400000.00 16300000.00 18200000.00 18300000.00 18500000.00 18500000.00 18600000.00 15800000.00 17300000.00 15300000.00 16000000.00 16600000.00 CYTIDINE 527000.00 312000.00 412000.00 254000.00 1020000.00 891000.00 411000.00 463000.00 1060000.00 910000.00 267000.00 279000.00 284000.00 297000.00 194000.00 989000.00 751000.00 1330000.00 1170000.00 1360000.00 D-(+)-RAFFINOSE 648000.00 420000.00 458000.00 338000.00 412000.00 634000.00 561000.00 479000.00 619000.00 644000.00 176000.00 323000.00 182000.00 171000.00 213000.00 483000.00 498000.00 642000.00 597000.00 705000.00 DEOXYCYTIDINE 118000.00 99000.00 123000.00 75200.00 56200.00 46600.00 46900.00 87200.00 56200.00 57600.00 66800.00 103000.00 76200.00 95200.00 68900.00 47200.00 58300.00 66100.00 42400.00 74600.00 Dibutyl phthalate 4120000.00 4030000.00 4310000.00 4270000.00 4520000.00 4130000.00 4430000.00 4200000.00 4220000.00 4300000.00 4400000.00 4460000.00 4280000.00 4530000.00 4560000.00 4360000.00 4380000.00 4330000.00 4540000.00 4590000.00 Dipropylene glycol 407000.00 666000.00 479000.00 576000.00 303000.00 428000.00 468000.00 495000.00 488000.00 428000.00 375000.00 401000.00 567000.00 360000.00 411000.00 344000.00 551000.00 485000.00 334000.00 475000.00 Dipropyleneglycol dibenzoate 317000.00 282000.00 301000.00 280000.00 307000.00 304000.00 337000.00 301000.00 288000.00 297000.00 295000.00 318000.00 282000.00 310000.00 294000.00 320000.00 284000.00 279000.00 315000.00 295000.00 D-Ribose 59700.00 52200.00 60300.00 47300.00 107000.00 71300.00 53000.00 46000.00 111000.00 84900.00 51100.00 44900.00 42700.00 44600.00 34800.00 122000.00 61700.00 130000.00 126000.00 131000.00 Erucamide 2040000.00 624000.00 649000.00 520000.00 19100000.00 702000.00 1140000.00 576000.00 17200000.00 17700000.00 635000.00 701000.00 2860000.00 662000.00 684000.00 600000.00 581000.00 570000.00 1130000.00 18300000.00 ERYTHRITOL 745000.00 449000.00 458000.00 342000.00 415000.00 684000.00 567000.00 658000.00 675000.00 784000.00 188000.00 308000.00 209000.00 179000.00 243000.00 465000.00 526000.00 900000.00 648000.00 814000.00 GLYCEROL 567000.00 546000.00 555000.00 508000.00 480000.00 356000.00 454000.00 540000.00 524000.00 464000.00 416000.00 430000.00 470000.00 477000.00 533000.00 541000.00 504000.00 556000.00 382000.00 565000.00 GUANINE 7110000.00 11000000.00 9920000.00 10700000.00 8240000.00 10100000.00 9900000.00 14000000.00 11100000.00 9570000.00 10600000.00 12100000.00 16300000.00 11300000.00 9280000.00 8760000.00 12200000.00 14300000.00 10600000.00 10800000.00 HEXOSE-DISACCHARIDE 1550000.00 658000.00 492000.00 513000.00 393000.00 613000.00 509000.00 1420000.00 508000.00 573000.00 337000.00 538000.00 316000.00 248000.00 382000.00 412000.00 349000.00 606000.00 500000.00 375000.00 HYPOXANTHINE 8240000.00 5860000.00 6230000.00 4880000.00 20200000.00 15100000.00 7280000.00 7080000.00 19500000.00 17400000.00 6150000.00 5820000.00 7720000.00 5900000.00 4270000.00 26400000.00 14800000.00 25300000.00 20400000.00 23100000.00 Isocytosine 405000.00 253000.00 310000.00 189000.00 747000.00 687000.00 314000.00 353000.00 852000.00 702000.00 204000.00 209000.00 219000.00 221000.00 144000.00 727000.00 579000.00 1040000.00 840000.00 979000.00 L-2-PHOSPHOGLYCERIC ACID 195000.00 85000.00 89500.00 65500.00 428000.00 387000.00 298000.00 174000.00 420000.00 469000.00 134000.00 59100.00 99600.00 79300.00 61400.00 436000.00 562000.00 466000.00 329000.00 569000.00 L-CARNITINE 1410000.00 596000.00 690000.00 435000.00 4820000.00 3290000.00 1180000.00 951000.00 3360000.00 3480000.00 795000.00 578000.00 719000.00 766000.00 400000.00 5250000.00 2240000.00 4780000.00 3560000.00 4540000.00 L-CYSTATHIONINE 74200.00 44000.00 47600.00 30300.00 569000.00 129000.00 61300.00 63300.00 263000.00 77000.00 49900.00 34900.00 31200.00 53500.00 34100.00 157000.00 107000.00 156000.00 403000.00 211000.00 Leu Pro 171000.00 118000.00 151000.00 93500.00 71600.00 295000.00 51200.00 84800.00 52300.00 67300.00 76000.00 107000.00 94100.00 134000.00 85300.00 58900.00 47900.00 53400.00 52200.00 71000.00 LEUCINE_R1 31700000.00 14800000.00 18700000.00 12100000.00 48200000.00 63800000.00 16600000.00 15600000.00 45200000.00 48000000.00 12100000.00 12400000.00 12200000.00 14300000.00 11100000.00 62300000.00 32400000.00 61400000.00 55000000.00 66700000.00 LEUCINE_R2 16800000.00 7750000.00 8870000.00 6250000.00 48500000.00 34600000.00 16800000.00 10200000.00 45300000.00 48200000.00 7220000.00 6650000.00 7210000.00 8130000.00 5570000.00 62900000.00 32800000.00 61400000.00 55000000.00 67700000.00 L-GLUTAMINE 31100000.00 17800000.00 19600000.00 12900000.00 91000000.00 100000000.00 32700000.00 26800000.00 101000000.00 97800000.00 17500000.00 11800000.00 15400000.00 17600000.00 10300000.00 111000000.00 63600000.00 104000000.00 94200000.00 95600000.00 L-Leucine 13C6 33100000.00 34900000.00 33400000.00 33300000.00 31700000.00 34000000.00 31500000.00 33900000.00 35200000.00 32300000.00 30300000.00 33100000.00 33900000.00 32500000.00 32700000.00 31700000.00 34700000.00 35000000.00 31800000.00 34400000.00 L-Leucine-D10 16000000.00 16600000.00 16100000.00 16000000.00 15900000.00 16700000.00 15400000.00 15800000.00 16900000.00 15800000.00 15600000.00 16300000.00 16100000.00 15500000.00 15800000.00 16700000.00 16600000.00 17100000.00 16700000.00 17500000.00 L-LYSINE 29600000.00 12800000.00 16800000.00 11100000.00 21300000.00 32100000.00 139000.00 177000.00 224000.00 231000.00 8610000.00 9170000.00 8690000.00 11800000.00 8600000.00 168000.00 253000.00 175000.00 23200000.00 277000.00 L-Phenylalanine 13C6 39400000.00 39500000.00 38000000.00 37000000.00 39100000.00 40200000.00 35900000.00 38500000.00 39900000.00 39200000.00 36600000.00 37300000.00 37200000.00 38800000.00 38900000.00 39600000.00 39800000.00 42400000.00 38900000.00 41200000.00 L-PROLINE 32300000.00 15100000.00 18500000.00 12200000.00 47000000.00 47100000.00 17000000.00 803000.00 47800000.00 46200000.00 11500000.00 11800000.00 11400000.00 14300000.00 10400000.00 68100000.00 34400000.00 64500000.00 55700000.00 64800000.00 L-Tryptophan 13C11 225000000.00 221000000.00 226000000.00 220000000.00 247000000.00 258000000.00 225000000.00 221000000.00 241000000.00 193000000.00 215000000.00 217000000.00 202000000.00 242000000.00 229000000.00 191000000.00 217000000.00 221000000.00 254000000.00 232000000.00 L-Tyrosine 13C6 10200000.00 10100000.00 9950000.00 9790000.00 10400000.00 10500000.00 9550000.00 9830000.00 10300000.00 9810000.00 9170000.00 9590000.00 9690000.00 10100000.00 9780000.00 10300000.00 10400000.00 10100000.00 10400000.00 10400000.00 Methionine Sulfoxide 13800000.00 6780000.00 8010000.00 5440000.00 26600000.00 28600000.00 8630000.00 7740000.00 24300000.00 25600000.00 5540000.00 5550000.00 5340000.00 6620000.00 4840000.00 32800000.00 16600000.00 34600000.00 28100000.00 33800000.00 METHYL JASMONATE 152000.00 159000.00 151000.00 157000.00 148000.00 149000.00 153000.00 146000.00 165000.00 150000.00 148000.00 158000.00 153000.00 145000.00 152000.00 149000.00 143000.00 155000.00 157000.00 160000.00 Monobutyl phthalate 453000.00 468000.00 447000.00 479000.00 441000.00 467000.00 459000.00 480000.00 450000.00 453000.00 417000.00 446000.00 488000.00 441000.00 420000.00 441000.00 465000.00 465000.00 439000.00 451000.00 N-ACETYL-L-ASPARTIC ACID 609000.00 459000.00 411000.00 273000.00 4040000.00 3510000.00 1040000.00 1090000.00 4200000.00 3750000.00 558000.00 444000.00 634000.00 605000.00 293000.00 5150000.00 2910000.00 5370000.00 4470000.00 4940000.00 N-BOC-L-Aspartic Acid_R1 37400000.00 39600000.00 37600000.00 36000000.00 37900000.00 37700000.00 37400000.00 38600000.00 38300000.00 37200000.00 35200000.00 37400000.00 36800000.00 37300000.00 37900000.00 36700000.00 39100000.00 39200000.00 36400000.00 38400000.00 N-BOC-L-Aspartic Acid_R2 5010000.00 4980000.00 4810000.00 4560000.00 5000000.00 4860000.00 4650000.00 4960000.00 4920000.00 4430000.00 4340000.00 4680000.00 4580000.00 4850000.00 4740000.00 4630000.00 5140000.00 4970000.00 4860000.00 4840000.00 N-BOC-L-tert-Leucine 15500000.00 14800000.00 14600000.00 14900000.00 14900000.00 15000000.00 14800000.00 14700000.00 15200000.00 15200000.00 12700000.00 15100000.00 14600000.00 14200000.00 13700000.00 14000000.00 15200000.00 15900000.00 14800000.00 15100000.00 N-BOC-L-Tryptophan_R1 28500000.00 28700000.00 26900000.00 28000000.00 28600000.00 28100000.00 26900000.00 26200000.00 26000000.00 25900000.00 29000000.00 29200000.00 28400000.00 28800000.00 28700000.00 29600000.00 29000000.00 27600000.00 27900000.00 27800000.00 N-BOC-L-Tryptophan_R2 5510000.00 5290000.00 4970000.00 5340000.00 5360000.00 5060000.00 5000000.00 4790000.00 4530000.00 4590000.00 5220000.00 5310000.00 5510000.00 5620000.00 5020000.00 5400000.00 5330000.00 5440000.00 5150000.00 5090000.00 N-Butylbenzenesulfonamide 599000.00 636000.00 602000.00 648000.00 579000.00 582000.00 578000.00 621000.00 624000.00 616000.00 558000.00 578000.00 653000.00 600000.00 579000.00 580000.00 598000.00 630000.00 531000.00 590000.00 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 2690000.00 805000.00 1340000.00 631000.00 1070000.00 1680000.00 459000.00 445000.00 1160000.00 1150000.00 466000.00 603000.00 537000.00 751000.00 549000.00 1370000.00 778000.00 1310000.00 1290000.00 1260000.00 NICOTINAMIDE 1110000.00 405000.00 430000.00 307000.00 2670000.00 1550000.00 775000.00 636000.00 2590000.00 1920000.00 458000.00 350000.00 455000.00 391000.00 228000.00 3140000.00 1650000.00 3230000.00 2540000.00 3290000.00 N-METHYL-D-ASPARTIC ACID 22200000.00 13000000.00 13200000.00 9540000.00 74000000.00 62100000.00 26100000.00 22100000.00 72100000.00 66300000.00 14700000.00 11400000.00 13400000.00 14600000.00 8490000.00 89900000.00 48500000.00 93400000.00 82300000.00 93600000.00 PEG n5 378000.00 473000.00 656000.00 348000.00 478000.00 364000.00 428000.00 469000.00 467000.00 396000.00 356000.00 408000.00 329000.00 515000.00 419000.00 403000.00 354000.00 309000.00 567000.00 939000.00 PHENETHYLAMINE 627000.00 650000.00 498000.00 646000.00 140000.00 110000.00 2440000.00 371000.00 137000.00 1570000.00 572000.00 611000.00 743000.00 387000.00 176000.00 916000.00 457000.00 608000.00 118000.00 951000.00 Phenylalanine 29100000.00 14300000.00 16700000.00 11600000.00 52900000.00 66500000.00 22500000.00 20200000.00 65000000.00 66100000.00 13500000.00 12900000.00 13400000.00 15500000.00 11300000.00 74900000.00 42000000.00 85900000.00 72800000.00 81600000.00 PHOSPHOCHOLINE 2270000.00 626000.00 761000.00 551000.00 5960000.00 5470000.00 1610000.00 880000.00 7140000.00 6770000.00 655000.00 288000.00 365000.00 533000.00 405000.00 8870000.00 4260000.00 8520000.00 7880000.00 8350000.00 PYRIDOXAL 158000.00 75200.00 90000.00 61600.00 217000.00 130000.00 89600.00 86500.00 201000.00 167000.00 65200.00 72800.00 69800.00 83900.00 54000.00 195000.00 117000.00 166000.00 190000.00 258000.00 Sulcatol 116000.00 137000.00 112000.00 130000.00 114000.00 120000.00 123000.00 118000.00 128000.00 123000.00 109000.00 114000.00 121000.00 114000.00 117000.00 112000.00 121000.00 123000.00 117000.00 125000.00 Tetrahydrothiophene-1-oxide 946000.00 1040000.00 958000.00 1080000.00 906000.00 934000.00 919000.00 1000000.00 993000.00 949000.00 903000.00 978000.00 982000.00 907000.00 929000.00 932000.00 1070000.00 1000000.00 991000.00 964000.00 THREONINE/HOMOSERINE 13500000.00 6880000.00 7890000.00 5890000.00 17100000.00 21100000.00 6250000.00 5650000.00 16000000.00 16600000.00 4760000.00 4250000.00 4190000.00 4910000.00 4270000.00 22500000.00 12000000.00 21100000.00 19100000.00 23200000.00 Triethyl phosphate 491000.00 602000.00 549000.00 544000.00 421000.00 547000.00 487000.00 509000.00 509000.00 462000.00 469000.00 471000.00 564000.00 392000.00 453000.00 414000.00 574000.00 516000.00 404000.00 488000.00 Tryptophan 10500000.00 5580000.00 5920000.00 4370000.00 25000000.00 24900000.00 9250000.00 7940000.00 23600000.00 20800000.00 5620000.00 5200000.00 5000000.00 6310000.00 4290000.00 24000000.00 16600000.00 26900000.00 29700000.00 28700000.00 Tryptophan-2,3,3-D3 112000000.00 105000000.00 112000000.00 106000000.00 124000000.00 127000000.00 103000000.00 109000000.00 116000000.00 90100000.00 105000000.00 109000000.00 98100000.00 117000000.00 112000000.00 92300000.00 111000000.00 104000000.00 124000000.00 110000000.00 URACIL 102000.00 52400.00 51600.00 48300.00 769000.00 546000.00 192000.00 66100.00 846000.00 805000.00 62500.00 42900.00 52200.00 50700.00 41800.00 1410000.00 665000.00 1300000.00 982000.00 1100000.00 URATE 6270000.00 1490000.00 1910000.00 1190000.00 8400000.00 6570000.00 2390000.00 1510000.00 7300000.00 6950000.00 1190000.00 1060000.00 1370000.00 1320000.00 862000.00 8880000.00 6020000.00 10800000.00 8090000.00 8410000.00 URIDINE 116000.00 57600.00 72700.00 48700.00 237000.00 213000.00 88300.00 93200.00 238000.00 228000.00 57400.00 46200.00 61300.00 62700.00 35600.00 238000.00 169000.00 352000.00 252000.00 301000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum Local ID 2,4-DIHYDROXYPTERIDINE 3.76 10250 187.0226 2-Aminonicotinic acid 1.13 18496 139.0542 2-Hydroxyphenylalanine 3.38 6950574 182.0806 3,4-DIHYDROXY-L-PHENYLALANINE 2.29 6047 198.0758 3,5-Di-tert-butylbenzaldehyde 14.30 6440942 219.1745 4-AMINOBUTANOATE (GABA) 0.79 119 104.0705 4-GUANIDINOBUTANOATE 1.58 500 146.0921 5-AMINOLEVULINIC ACID 0.73 137 132.0655 5-Hydroxymethyl-2-furaldehyde 0.84 237332 127.0388 5-METHYLCYTOSINE HYDROCLORIDE 1.09 65040 126.0663 5-OXO-L-PROLINE 1.75 7405 130.0498 ADENINE 1.43 190 136.0617 ALDO/KETO-HEXOSE 0.73 203.0518 Allopurinol 6.10 2094 137.0455 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.89 162.0760 BETAINE_R1 0.80 247 118.0860 BETAINE_R2 0.93 247 118.0860 Bis(2-ethylhexyl) phthalate 16.63 8343 391.2840 BOC-D-Phenylalanine_R1 11.43 166.0858 BOC-D-Phenylalanine_R2 11.43 288.1191 BOC-L-Tyrosine_R1 10.01 182.0806 BOC-L-Tyrosine_R2 10.01 304.1144 Caffeine-D3 7.90 13001298 198.1065 Choline 0.82 305 104.1071 CITRULLINE 0.76 9750 176.1027 CREATINE 0.89 586 132.0764 Creatine-D3 0.89 135.0953 CYTIDINE 1.56 6175 244.0924 D-(+)-RAFFINOSE 0.84 439242 527.1590 DEOXYCYTIDINE 2.18 13711 228.0970 Dibutyl phthalate 14.73 3026 279.1584 Dipropylene glycol 6.48 6510 157.0834 Dipropyleneglycol dibenzoate 14.60 89272 343.1535 D-Ribose 0.82 10975657 173.0419 Erucamide 16.97 5365371 338.3418 ERYTHRITOL 0.84 222285 145.0492 GLYCEROL 0.77 753 115.0385 GUANINE 1.45 764 152.0563 HEXOSE-DISACCHARIDE 0.84 365.1052 HYPOXANTHINE 1.97 790 137.0455 Isocytosine 1.56 66950 112.0504 L-2-PHOSPHOGLYCERIC ACID 0.72 439278 186.9996 L-CARNITINE 0.94 10917 162.1123 L-CYSTATHIONINE 0.73 439258 223.0741 Leu Pro 7.33 229.1544 LEUCINE_R1 2.52 857 132.1016 LEUCINE_R2 2.35 857 132.1016 L-GLUTAMINE 0.71 5961 147.0759 L-Leucine 13C6 2.52 138.1222 L-Leucine-D10 2.49 16213587 142.1644 L-LYSINE 0.79 5962 147.1124 L-Phenylalanine 13C6 6.27 172.1066 L-PROLINE 0.83 145742 116.0705 L-Tryptophan 13C11 7.66 216.1335 L-Tyrosine 13C6 3.38 188.1007 Methionine Sulfoxide 0.76 847 166.0532 METHYL JASMONATE 11.69 5281929 225.1475 Monobutyl phthalate 12.42 8575 223.0965 N-ACETYL-L-ASPARTIC ACID 1.41 65065 176.0551 N-BOC-L-Aspartic Acid_R1 8.51 134.0445 N-BOC-L-Aspartic Acid_R2 8.51 256.0786 N-BOC-L-tert-Leucine 10.88 2734668 132.1015 N-BOC-L-Tryptophan_R1 11.46 205.0967 N-BOC-L-Tryptophan_R2 11.46 327.1296 N-Butylbenzenesulfonamide 11.90 19241 214.0895 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.71 440120 189.1597 NICOTINAMIDE 1.57 936 123.0550 N-METHYL-D-ASPARTIC ACID 0.74 22880 148.0604 PEG n5 7.07 62551 261.1298 PHENETHYLAMINE 6.89 1001 122.0966 Phenylalanine 6.27 6140 166.0858 PHOSPHOCHOLINE 0.71 1014 184.0728 PYRIDOXAL 1.87 1050 168.0654 Sulcatol 8.99 20745 129.1270 Tetrahydrothiophene-1-oxide 2.23 1128 105.0368 THREONINE/HOMOSERINE 0.72 120.0653 Triethyl phosphate 9.35 6535 183.0782 Tryptophan 7.66 6305 205.0968 Tryptophan-2,3,3-D3 7.65 208.1162 URACIL 1.35 1174 113.0344 URATE 1.77 1175 169.0357 URIDINE 2.74 6029 267.0579 METABOLITES_END #END