#METABOLOMICS WORKBENCH amitch_20170201_130236 DATATRACK_ID:837 STUDY_ID:ST000554 ANALYSIS_ID:AN000850 PROJECT_ID:PR000406 VERSION 1 CREATED_ON February 15, 2017, 2:41 pm #PROJECT PR:PROJECT_TITLE Metabolomics of aged iPSC PR:PROJECT_SUMMARY The aim of the study is to perform global metabolomics of aged iPSC. PR:INSTITUTE Memorial Sloan Kettering Institute PR:DEPARTMENT Cancer Biology PR:LAST_NAME Kim PR:FIRST_NAME Kitai PR:ADDRESS 417 E 68th St. New York NY 10021 PR:EMAIL kimk@mskcc.org PR:PHONE 646-888-3578 #STUDY ST:STUDY_TITLE Metabolomics of aged iPSC ST:STUDY_TYPE baseline ST:STUDY_SUMMARY The aim of the study is to perform global metabolomics of aged iPSC. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Memorial Sloan Kettering Institute ST:LAST_NAME Dogan ST:FIRST_NAME Yildirim ST:ADDRESS 417 E 68th St. New York NY 10021 ST:EMAIL dogany@mskcc.org ST:PHONE 646-888-3578 ST:NUM_GROUPS 7 ST:TOTAL_SUBJECTS 16 ST:STUDY_COMMENTS Groups: ESC / YiPSC / AiPSC / AiPSC_glut3 / AiPSC_ZSCAN10/ YiPSC_DCA/YiPSC_Citr #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE B6/CBA SU:CELL_PRIMARY_IMMORTALIZED B6/CBA SU:CELL_PASSAGE_NUMBER Cultured primary cells SU:CELL_COUNTS 16-18 SU:SPECIES_GROUP 5-10mill #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - kim_ESC-E Treatment:Untreated Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_ESC-H Treatment:Untreated Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_YiPSC_1-3 Treatment:Untreated Gender=female; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_YiPSC_1-8 Treatment:Untreated Gender=female; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_AiPSC_16 Treatment:Untreated Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_AiPSC_19 Treatment:Untreated Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_AiPSC_glut3_gcn3 Treatment:Untreated Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_AiPSC_glut3_gcn4 Treatment:Untreated Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_AiPSC_ZSCAN10_19 Treatment:Untreated Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_AiPSC_ZSCAN10_7 Treatment:Untreated Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_YiPSC_DCA_13 Treatment:5mM Disodium acetate Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_YiPSC_DCA_14 Treatment:5mM Disodium acetate Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_YiPSC_DCA_4 Treatment:5mM Disodium acetate Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_YiPSC_DCA_11 Treatment:5mM Disodium acetate Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_YiPSC_Citr_25 Treatment:6mM Sodium Citrate Gender=male; Strain=B6/CBA SUBJECT_SAMPLE_FACTORS - kim_YiPSC_Citr_39 Treatment:6mM Sodium Citrate Gender=male; Strain=B6/CBA #COLLECTION CO:COLLECTION_SUMMARY none CO:COLLECTION_PROTOCOL_COMMENTS Cells were scraped off on ice in pbs CO:SAMPLE_TYPE Cultured primary cells CO:COLLECTION_LOCATION Cold Room CO:COLLECTION_FREQUENCY two plates at a time CO:COLLECTION_DURATION 15 mins CO:VOLUMEORAMOUNT_COLLECTED In 5ml cold PBS CO:STORAGE_CONDITIONS N2 snap frozen, stored at -80 CO:COLLECTION_VIALS Falcon tube and eppendorf tube CO:STORAGE_VIALS Eppendorf tube CO:COLLECTION_TUBE_TEMP <4C CO:ADDITIVES None CO:TISSUE_CELL_QUANTITY_TAKEN 5-10mill #TREATMENT TR:TREATMENT_SUMMARY No treatment TR:PLANT_HUMIDITY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics Global_LCMS.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME None CH:COLUMN_NAME None CH:METHODS_FILENAME Metabolomics Global_LCMS.pdf #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples kim_ESC-E kim_ESC-H kim_YiPSC_1-3 kim_YiPSC_1-8 kim_AiPSC_16 kim_AiPSC_19 kim_AiPSC_glut3_gcn3 kim_AiPSC_glut3_gcn4 kim_AiPSC_ZSCAN10_19 kim_AiPSC_ZSCAN10_7 kim_YiPSC_DCA_13 kim_YiPSC_DCA_14 kim_YiPSC_DCA_4 kim_YiPSC_DCA_11 kim_YiPSC_Citr_25 kim_YiPSC_Citr_39 Factors Treatment:Untreated Treatment:Untreated Treatment:Untreated Treatment:Untreated Treatment:Untreated Treatment:Untreated Treatment:Untreated Treatment:Untreated Treatment:Untreated Treatment:Untreated Treatment:5mM Disodium acetate Treatment:5mM Disodium acetate Treatment:5mM Disodium acetate Treatment:5mM Disodium acetate Treatment:6mM Sodium Citrate Treatment:6mM Sodium Citrate (S)-DIHYDROOROTATE 302000.0000 973000.0000 337000.0000 371000.0000 653000.0000 1270000.0000 1090000.0000 325000.0000 1990000.0000 1230000.0000 544000.0000 689000.0000 287000.0000 639000.0000 904000.0000 1630000.0000 2',4'-DIHYDROXYACETOPHENONE 66900.0000 77700.0000 63300.0000 92800.0000 46500.0000 55600.0000 62900.0000 52200.0000 72000.0000 62100.0000 43200.0000 62700.0000 78900.0000 64500.0000 67100.0000 70800.0000 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE 386000.0000 294000.0000 156000.0000 179000.0000 225000.0000 447000.0000 340000.0000 194000.0000 466000.0000 372000.0000 366000.0000 819000.0000 539000.0000 450000.0000 862000.0000 528000.0000 3-HYDROXY-3-METHYLGLUTARATE 97400.0000 189000.0000 168000.0000 169000.0000 251000.0000 406000.0000 248000.0000 163000.0000 414000.0000 313000.0000 250000.0000 465000.0000 78200.0000 456000.0000 350000.0000 618000.0000 3-Hydroxydecanoic acid 107000.0000 140000.0000 93800.0000 103000.0000 105000.0000 169000.0000 163000.0000 108000.0000 239000.0000 109000.0000 98800.0000 134000.0000 72300.0000 101000.0000 115000.0000 126000.0000 3-METHYL-2-OXOVALERIC ACID 157000.0000 232000.0000 255000.0000 224000.0000 259000.0000 575000.0000 517000.0000 472000.0000 320000.0000 358000.0000 238000.0000 296000.0000 116000.0000 140000.0000 329000.0000 659000.0000 3-methyladipic acid 482000.0000 467000.0000 451000.0000 543000.0000 854000.0000 876000.0000 699000.0000 640000.0000 1220000.0000 847000.0000 477000.0000 799000.0000 384000.0000 332000.0000 334000.0000 417000.0000 3-SULFINO-L-ALANINE 706000.0000 1240000.0000 729000.0000 625000.0000 691000.0000 738000.0000 942000.0000 573000.0000 855000.0000 776000.0000 1050000.0000 865000.0000 1140000.0000 675000.0000 548000.0000 1080000.0000 3-tert-Butyladipic acid 804000.0000 1130000.0000 745000.0000 867000.0000 735000.0000 1230000.0000 898000.0000 847000.0000 1030000.0000 911000.0000 768000.0000 1270000.0000 638000.0000 1000000.0000 969000.0000 1160000.0000 4-HYDROXYBENZALDEHYDE 1180000.0000 1250000.0000 975000.0000 1200000.0000 1010000.0000 1290000.0000 1110000.0000 982000.0000 1180000.0000 1120000.0000 976000.0000 1410000.0000 602000.0000 997000.0000 934000.0000 995000.0000 4-METHYL-2-OXO-PENTANOIC ACID_R1 567000.0000 845000.0000 975000.0000 717000.0000 855000.0000 1950000.0000 1570000.0000 1580000.0000 952000.0000 1300000.0000 784000.0000 847000.0000 611000.0000 544000.0000 1220000.0000 2010000.0000 4-METHYL-2-OXO-PENTANOIC ACID_R2 615000.0000 581000.0000 583000.0000 617000.0000 578000.0000 1950000.0000 659000.0000 1570000.0000 948000.0000 1340000.0000 618000.0000 619000.0000 603000.0000 552000.0000 583000.0000 2060000.0000 4-oxoproline 8460000.0000 25300000.0000 9850000.0000 10200000.0000 16600000.0000 24600000.0000 24800000.0000 15700000.0000 32700000.0000 16400000.0000 14700000.0000 21500000.0000 9900000.0000 26800000.0000 22000000.0000 34100000.0000 5-AMINOLEVULINIC ACID 228000.0000 1190000.0000 402000.0000 395000.0000 725000.0000 1130000.0000 1070000.0000 677000.0000 1080000.0000 1110000.0000 627000.0000 738000.0000 123000.0000 328000.0000 591000.0000 1550000.0000 ADENINE 604000.0000 1270000.0000 296000.0000 327000.0000 254000.0000 336000.0000 272000.0000 202000.0000 397000.0000 387000.0000 363000.0000 408000.0000 252000.0000 316000.0000 289000.0000 339000.0000 ADENOSINE 5'-MONOPHOSPHATE 12100000.0000 20300000.0000 15700000.0000 19200000.0000 10100000.0000 17700000.0000 7130000.0000 8430000.0000 26100000.0000 22500000.0000 20300000.0000 25600000.0000 4240000.0000 4920000.0000 15300000.0000 8080000.0000 ADP 2320000.0000 922000.0000 9250000.0000 13000000.0000 1680000.0000 1550000.0000 1330000.0000 10800000.0000 2650000.0000 2290000.0000 4640000.0000 3850000.0000 256000.0000 8990000.0000 6730000.0000 6400000.0000 Arachidonic Acid (20:4) 1160000.0000 5290000.0000 2420000.0000 15700000.0000 812000.0000 2260000.0000 11500000.0000 19400000.0000 16700000.0000 31000000.0000 3000000.0000 2110000.0000 756000.0000 4560000.0000 1340000.0000 2030000.0000 ASPARAGINE 9950000.0000 11600000.0000 13400000.0000 12200000.0000 10600000.0000 12900000.0000 11900000.0000 10200000.0000 15100000.0000 14100000.0000 8520000.0000 11000000.0000 9060000.0000 13800000.0000 10000000.0000 8860000.0000 ASPARTATE 40100000.0000 45900000.0000 47700000.0000 45800000.0000 52200000.0000 65100000.0000 66100000.0000 41200000.0000 78300000.0000 58600000.0000 46100000.0000 56000000.0000 38100000.0000 105000000.0000 69700000.0000 102000000.0000 BOC-L-Tyrosine_R1 121000000.0000 130000000.0000 113000000.0000 120000000.0000 99000000.0000 115000000.0000 114000000.0000 105000000.0000 119000000.0000 123000000.0000 94600000.0000 107000000.0000 108000000.0000 109000000.0000 125000000.0000 126000000.0000 BOC-L-Tyrosine_R2 71500000.0000 80000000.0000 69800000.0000 74800000.0000 56700000.0000 70500000.0000 70800000.0000 63200000.0000 73300000.0000 75700000.0000 54400000.0000 63100000.0000 61500000.0000 67200000.0000 76900000.0000 77900000.0000 C6H12O6-HEXOSE/KETOSE/INOSITOL 2940000.0000 4760000.0000 2910000.0000 3810000.0000 5570000.0000 5400000.0000 4480000.0000 3320000.0000 3540000.0000 5440000.0000 7540000.0000 7590000.0000 4990000.0000 2940000.0000 5780000.0000 6610000.0000 Caffeic Acid 141000.0000 153000.0000 136000.0000 149000.0000 86900.0000 115000.0000 120000.0000 112000.0000 125000.0000 125000.0000 90200.0000 116000.0000 122000.0000 127000.0000 120000.0000 118000.0000 CITRATE 23300000.0000 52800000.0000 23300000.0000 28600000.0000 43400000.0000 58300000.0000 49700000.0000 16100000.0000 79500000.0000 28800000.0000 23600000.0000 32000000.0000 18100000.0000 19100000.0000 36800000.0000 49000000.0000 CITRIC ACID-13C6 20300000.0000 17100000.0000 21100000.0000 23300000.0000 9360000.0000 14200000.0000 16000000.0000 14600000.0000 13500000.0000 23700000.0000 11700000.0000 14600000.0000 18800000.0000 38200000.0000 25600000.0000 21600000.0000 CMP_R1 4930000.0000 8310000.0000 7530000.0000 7580000.0000 7330000.0000 7880000.0000 6770000.0000 4630000.0000 11500000.0000 10100000.0000 12600000.0000 17900000.0000 5490000.0000 8100000.0000 15700000.0000 18200000.0000 CMP_R2 397000.0000 307000.0000 538000.0000 758000.0000 363000.0000 407000.0000 346000.0000 539000.0000 945000.0000 1700000.0000 382000.0000 735000.0000 289000.0000 1360000.0000 680000.0000 4120000.0000 CREATINE 2850000.0000 5030000.0000 3520000.0000 4010000.0000 8290000.0000 10900000.0000 10800000.0000 7310000.0000 15200000.0000 6880000.0000 8630000.0000 10900000.0000 2590000.0000 7510000.0000 9720000.0000 23300000.0000 CYS-GLY 615000.0000 1760000.0000 708000.0000 669000.0000 527000.0000 959000.0000 372000.0000 1690000.0000 886000.0000 736000.0000 1040000.0000 1280000.0000 2030000.0000 2320000.0000 2920000.0000 CYTIDINE 11500000.0000 26600000.0000 12400000.0000 12700000.0000 12200000.0000 12700000.0000 8780000.0000 16800000.0000 19400000.0000 12300000.0000 17000000.0000 20400000.0000 11700000.0000 2950000.0000 10300000.0000 6310000.0000 DEOXYCYTIDINE 93400.0000 391000.0000 76100.0000 90500.0000 98500.0000 162000.0000 140000.0000 101000.0000 192000.0000 114000.0000 107000.0000 165000.0000 619000.0000 89200.0000 169000.0000 141000.0000 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 3240000.0000 4460000.0000 3450000.0000 3770000.0000 3630000.0000 4420000.0000 4400000.0000 1400000.0000 3260000.0000 2470000.0000 5700000.0000 6340000.0000 5090000.0000 2330000.0000 5510000.0000 10500000.0000 DIHYDROXYACETONE PHOSPHATE 252000.0000 748000.0000 996000.0000 2370000.0000 4000000.0000 4010000.0000 4480000.0000 10600000.0000 27900000.0000 8930000.0000 6950000.0000 8430000.0000 36200.0000 10500000.0000 3000000.0000 1270000.0000 Dinoterb (herbicide) 492000.0000 615000.0000 561000.0000 586000.0000 446000.0000 617000.0000 594000.0000 528000.0000 615000.0000 607000.0000 369000.0000 474000.0000 424000.0000 517000.0000 578000.0000 616000.0000 Docosahexaenoic Acid (22:6) 906000.0000 4280000.0000 1750000.0000 9630000.0000 1110000.0000 2920000.0000 9230000.0000 16300000.0000 13900000.0000 26400000.0000 2960000.0000 2330000.0000 918000.0000 3350000.0000 1290000.0000 1800000.0000 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 522000.0000 348000.0000 2550000.0000 3650000.0000 3260000.0000 3860000.0000 3640000.0000 6480000.0000 17600000.0000 7180000.0000 6040000.0000 7630000.0000 416000.0000 15500000.0000 7320000.0000 2530000.0000 Fumaric Acid 434000.0000 1150000.0000 709000.0000 685000.0000 2440000.0000 3410000.0000 3650000.0000 2440000.0000 4290000.0000 1800000.0000 1610000.0000 2390000.0000 839000.0000 2570000.0000 4270000.0000 7760000.0000 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 6620000.0000 9270000.0000 8660000.0000 8580000.0000 13000000.0000 15900000.0000 12500000.0000 7630000.0000 15000000.0000 10600000.0000 14900000.0000 16000000.0000 4340000.0000 27200000.0000 13000000.0000 26900000.0000 GLUCOSE/FRUCTOSE_R1 37600000.0000 57000000.0000 43900000.0000 46600000.0000 55900000.0000 61000000.0000 54200000.0000 37300000.0000 39400000.0000 64700000.0000 76800000.0000 81500000.0000 52600000.0000 39400000.0000 57200000.0000 76500000.0000 GLUCOSE/FRUCTOSE_R2 12300000.0000 19400000.0000 14400000.0000 15800000.0000 17700000.0000 20400000.0000 17900000.0000 12500000.0000 13600000.0000 21200000.0000 24500000.0000 26500000.0000 17100000.0000 12700000.0000 19800000.0000 24900000.0000 GLUTATHIONE 30100000.0000 49500000.0000 35600000.0000 32700000.0000 118000000.0000 138000000.0000 137000000.0000 79000000.0000 125000000.0000 90600000.0000 57800000.0000 86500000.0000 11300000.0000 127000000.0000 89200000.0000 150000000.0000 Glyceraldehyde 1450000.0000 5400000.0000 941000.0000 1100000.0000 1510000.0000 1680000.0000 1640000.0000 889000.0000 1450000.0000 1700000.0000 1780000.0000 2120000.0000 1300000.0000 753000.0000 2060000.0000 3860000.0000 GLYCERALDEHYDE/LACTATE 15100000.0000 77500000.0000 19500000.0000 19500000.0000 104000000.0000 127000000.0000 108000000.0000 61900000.0000 178000000.0000 44900000.0000 43400000.0000 70600000.0000 7870000.0000 23600000.0000 36600000.0000 75500000.0000 GLYCERIC ACID 10700000.0000 9320000.0000 16000000.0000 14600000.0000 54700000.0000 81700000.0000 27800000.0000 23600000.0000 27600000.0000 26600000.0000 13200000.0000 16400000.0000 12300000.0000 19700000.0000 50900000.0000 95700000.0000 GUANINE 1290000.0000 20500000.0000 5010000.0000 2220000.0000 661000.0000 1130000.0000 973000.0000 659000.0000 10000000.0000 1280000.0000 17300000.0000 22000000.0000 6910000.0000 988000.0000 800000.0000 921000.0000 Guanosine 7860000.0000 19400000.0000 12600000.0000 9890000.0000 12100000.0000 13400000.0000 14600000.0000 9410000.0000 35100000.0000 13900000.0000 33200000.0000 42000000.0000 15300000.0000 10100000.0000 21100000.0000 22800000.0000 HYPOXANTHINE 55200000.0000 125000000.0000 55700000.0000 57800000.0000 118000000.0000 158000000.0000 125000000.0000 90000000.0000 169000000.0000 106000000.0000 105000000.0000 143000000.0000 52200000.0000 91000000.0000 121000000.0000 186000000.0000 INOSINE 29500000.0000 52400000.0000 40400000.0000 42500000.0000 66300000.0000 83400000.0000 79300000.0000 59300000.0000 120000000.0000 78000000.0000 66400000.0000 86000000.0000 39600000.0000 93600000.0000 109000000.0000 118000000.0000 ISOCITRIC ACID 13800000.0000 25500000.0000 12400000.0000 14300000.0000 12400000.0000 21200000.0000 15900000.0000 5350000.0000 26000000.0000 7790000.0000 5790000.0000 4290000.0000 8220000.0000 4090000.0000 8910000.0000 11700000.0000 L-2-PHOSPHOGLYCERIC ACID 63800.0000 55200.0000 1770000.0000 2990000.0000 14600000.0000 17500000.0000 2700000.0000 15300000.0000 10900000.0000 19000000.0000 3110000.0000 3540000.0000 14200.0000 20700000.0000 15900000.0000 6340000.0000 L-ARGININE 21000000.0000 24800000.0000 23000000.0000 26900000.0000 15800000.0000 21400000.0000 19700000.0000 16700000.0000 24900000.0000 26000000.0000 15000000.0000 16500000.0000 7370000.0000 15900000.0000 10800000.0000 10800000.0000 L-CYSTATHIONINE 644000.0000 1210000.0000 1170000.0000 1100000.0000 296000.0000 379000.0000 1010000.0000 280000.0000 786000.0000 1030000.0000 229000.0000 688000.0000 973000.0000 2750000.0000 1790000.0000 1900000.0000 L-CYSTEINE 802000.0000 1470000.0000 743000.0000 532000.0000 461000.0000 501000.0000 772000.0000 638000.0000 678000.0000 685000.0000 624000.0000 587000.0000 917000.0000 612000.0000 501000.0000 716000.0000 L-GLUTAMIC ACID 51200000.0000 72700000.0000 69800000.0000 74800000.0000 89400000.0000 101000000.0000 138000000.0000 73800000.0000 200000000.0000 111000000.0000 104000000.0000 127000000.0000 76300000.0000 137000000.0000 119000000.0000 175000000.0000 L-GLUTAMINE 29900000.0000 45400000.0000 33700000.0000 37800000.0000 37300000.0000 49700000.0000 51100000.0000 34400000.0000 94700000.0000 54800000.0000 39600000.0000 45400000.0000 28600000.0000 53200000.0000 48900000.0000 77900000.0000 L-HISTIDINE 27800000.0000 36800000.0000 36800000.0000 37600000.0000 37700000.0000 44800000.0000 41700000.0000 30200000.0000 60400000.0000 41800000.0000 35000000.0000 41200000.0000 26100000.0000 39500000.0000 33700000.0000 34200000.0000 Linoleic Acid (18:2) 26000.0000 87400.0000 49500.0000 199000.0000 27800.0000 58400.0000 213000.0000 281000.0000 326000.0000 499000.0000 49100.0000 44200.0000 24500.0000 117000.0000 37800.0000 62200.0000 L-ISOLEUCINE_R1 991000.0000 1740000.0000 1310000.0000 1540000.0000 998000.0000 1840000.0000 1380000.0000 892000.0000 2950000.0000 2540000.0000 797000.0000 1290000.0000 469000.0000 2370000.0000 1400000.0000 1880000.0000 L-ISOLEUCINE_R2 434000.0000 904000.0000 671000.0000 727000.0000 673000.0000 1230000.0000 845000.0000 492000.0000 1610000.0000 1210000.0000 485000.0000 901000.0000 191000.0000 894000.0000 715000.0000 1120000.0000 LL-2,6-DIAMINOHEPTANEDIOATE 6130000.0000 12700000.0000 7080000.0000 7900000.0000 2670000.0000 3610000.0000 6990000.0000 2010000.0000 9780000.0000 9280000.0000 3020000.0000 7180000.0000 5250000.0000 18500000.0000 13000000.0000 10100000.0000 L-METHIONINE 16000000.0000 23800000.0000 18300000.0000 22900000.0000 14300000.0000 24100000.0000 21700000.0000 15000000.0000 31700000.0000 27700000.0000 10200000.0000 14400000.0000 6150000.0000 21800000.0000 18000000.0000 20400000.0000 L-Tryptophan-13C11 5700000.0000 5470000.0000 5660000.0000 5690000.0000 4700000.0000 6810000.0000 6160000.0000 7020000.0000 5540000.0000 4580000.0000 5000000.0000 5090000.0000 6130000.0000 3560000.0000 4550000.0000 4370000.0000 L-TYROSINE 8610000.0000 13900000.0000 10700000.0000 12300000.0000 11700000.0000 19700000.0000 14900000.0000 11900000.0000 20800000.0000 17100000.0000 9210000.0000 11300000.0000 3650000.0000 11600000.0000 9590000.0000 13200000.0000 L-VALINE 1480000.0000 3260000.0000 2240000.0000 2450000.0000 2030000.0000 3730000.0000 2580000.0000 1400000.0000 4860000.0000 3960000.0000 1490000.0000 2790000.0000 557000.0000 2730000.0000 2170000.0000 3280000.0000 LysoPC (18:1) 1040000.0000 2940000.0000 1900000.0000 4960000.0000 2190000.0000 4400000.0000 9250000.0000 9040000.0000 16300000.0000 24500000.0000 3960000.0000 3700000.0000 1990000.0000 11100000.0000 7590000.0000 7870000.0000 LysoPE (16:0) 334000.0000 2730000.0000 1620000.0000 6280000.0000 674000.0000 1670000.0000 7650000.0000 14300000.0000 9210000.0000 19300000.0000 1700000.0000 1160000.0000 291000.0000 3140000.0000 385000.0000 773000.0000 LysoPE (18:0) 642000.0000 5520000.0000 3490000.0000 14800000.0000 807000.0000 2050000.0000 10600000.0000 19600000.0000 14500000.0000 31000000.0000 3180000.0000 1960000.0000 617000.0000 4440000.0000 532000.0000 1230000.0000 LysoPE (18:1)_R1 509000.0000 2520000.0000 1060000.0000 3690000.0000 968000.0000 2020000.0000 4560000.0000 9140000.0000 8480000.0000 16600000.0000 2370000.0000 2150000.0000 1110000.0000 3160000.0000 1100000.0000 1670000.0000 LysoPE (18:1)_R2 521000.0000 235000.0000 104000.0000 3760000.0000 331000.0000 867000.0000 381000.0000 9500000.0000 3400000.0000 16700000.0000 2350000.0000 588000.0000 1110000.0000 918000.0000 534000.0000 828000.0000 LysoPE (20:4)_R1 1260000.0000 1720000.0000 1120000.0000 651000.0000 994000.0000 2010000.0000 1700000.0000 2260000.0000 6320000.0000 7870000.0000 823000.0000 1410000.0000 1040000.0000 1710000.0000 917000.0000 223000.0000 LysoPE (20:4)_R2 42600.0000 150000.0000 1120000.0000 22400.0000 24600.0000 53600.0000 1700000.0000 2260000.0000 383000.0000 72100.0000 1850.0000 1410000.0000 21700.0000 1710000.0000 2040.0000 451000.0000 LysoPE (22:6) 58600.0000 95000.0000 55500.0000 173000.0000 120000.0000 279000.0000 236000.0000 391000.0000 524000.0000 498000.0000 100000.0000 98200.0000 91800.0000 113000.0000 62500.0000 63400.0000 MALATE 34600000.0000 83800000.0000 51400000.0000 54400000.0000 119000000.0000 164000000.0000 156000000.0000 107000000.0000 206000000.0000 121000000.0000 87200000.0000 113000000.0000 49500000.0000 117000000.0000 154000000.0000 236000000.0000 Mannitol 1180000.0000 4140000.0000 1160000.0000 1330000.0000 5110000.0000 6350000.0000 5850000.0000 4190000.0000 12200000.0000 3910000.0000 5690000.0000 6950000.0000 1130000.0000 5410000.0000 8640000.0000 15400000.0000 Mono-(2-Ethylhexyl) Phthalate Dimer 674000.0000 3950000.0000 2460000.0000 10700000.0000 1050000.0000 2080000.0000 8170000.0000 13500000.0000 9250000.0000 16800000.0000 3080000.0000 1840000.0000 671000.0000 4060000.0000 1090000.0000 1850000.0000 Monobutyl phthalate 1840000.0000 983000.0000 393000.0000 484000.0000 302000.0000 263000.0000 545000.0000 375000.0000 385000.0000 307000.0000 529000.0000 563000.0000 114000.0000 344000.0000 196000.0000 269000.0000 N-Acetylaspartylglutamic acid 134000.0000 427000.0000 112000.0000 98300.0000 38100.0000 51300.0000 29900.0000 24600.0000 55500.0000 30900.0000 826000.0000 1420000.0000 1270000.0000 164000.0000 38500.0000 36200.0000 N-ACETYL-DL-GLUTAMIC ACID_R1 738000.0000 1600000.0000 2390000.0000 2140000.0000 13100000.0000 17800000.0000 6730000.0000 2260000.0000 17400000.0000 6740000.0000 7410000.0000 13500000.0000 483000.0000 16300000.0000 1460000.0000 4150000.0000 N-ACETYL-DL-GLUTAMIC ACID_R2 729000.0000 31100.0000 53400.0000 101000.0000 176000.0000 237000.0000 58400.0000 2210000.0000 155000.0000 4580000.0000 6910000.0000 166000.0000 373000.0000 414000.0000 151000.0000 249000.0000 N-ACETYL-D-MANNOSAMINE 14900000.0000 49500000.0000 12100000.0000 11600000.0000 18200000.0000 24600000.0000 15400000.0000 9130000.0000 18300000.0000 17700000.0000 18900000.0000 20500000.0000 22800000.0000 27900000.0000 27700000.0000 54800000.0000 N-ACETYL-HEXOSAMINE 1650000.0000 8450000.0000 1030000.0000 872000.0000 950000.0000 1280000.0000 1240000.0000 812000.0000 1210000.0000 822000.0000 1430000.0000 1560000.0000 2150000.0000 1510000.0000 1580000.0000 4850000.0000 N-ACETYL-L-ALANINE 3810000.0000 7430000.0000 5450000.0000 5730000.0000 7340000.0000 12400000.0000 9420000.0000 7000000.0000 13700000.0000 10100000.0000 6480000.0000 9010000.0000 1780000.0000 6190000.0000 5480000.0000 6600000.0000 N-ACETYL-L-ASPARTIC ACID 3900000.0000 9010000.0000 63500000.0000 46100000.0000 50700000.0000 28700000.0000 694000.0000 45700000.0000 2580000.0000 1330000.0000 72700000.0000 108000000.0000 12200000.0000 55800000.0000 35600000.0000 42600000.0000 N-ACETYLNEURAMINATE 10600000.0000 13200000.0000 10700000.0000 11500000.0000 11800000.0000 15100000.0000 12300000.0000 8950000.0000 15100000.0000 13100000.0000 11000000.0000 14900000.0000 9870000.0000 14900000.0000 15100000.0000 20100000.0000 N-BOC-L-Aspartic Acid_R1 57000000.0000 70900000.0000 60700000.0000 65100000.0000 49900000.0000 75400000.0000 67400000.0000 58900000.0000 78400000.0000 72700000.0000 45700000.0000 61500000.0000 41500000.0000 60000000.0000 65500000.0000 64600000.0000 N-BOC-L-Aspartic Acid_R2 11600000.0000 14300000.0000 12300000.0000 13100000.0000 10500000.0000 15400000.0000 13700000.0000 12100000.0000 15900000.0000 15200000.0000 9490000.0000 12500000.0000 8510000.0000 12300000.0000 12900000.0000 13100000.0000 N-BOC-L-tert-Leucine_R1 26200000.0000 30400000.0000 28700000.0000 30900000.0000 18300000.0000 29700000.0000 28200000.0000 24900000.0000 29300000.0000 29500000.0000 20600000.0000 23700000.0000 23700000.0000 27200000.0000 29000000.0000 28000000.0000 N-BOC-L-tert-Leucine_R2 11000000.0000 12700000.0000 12100000.0000 12700000.0000 7560000.0000 12500000.0000 11600000.0000 10400000.0000 12400000.0000 12300000.0000 7980000.0000 10100000.0000 9690000.0000 11600000.0000 12300000.0000 12000000.0000 N-BOC-L-Tryptophan_R1 44700000.0000 46600000.0000 34600000.0000 39100000.0000 27800000.0000 33000000.0000 41200000.0000 30600000.0000 38700000.0000 40400000.0000 29700000.0000 30800000.0000 32200000.0000 33700000.0000 44400000.0000 41900000.0000 N-BOC-L-Tryptophan_R2 38300000.0000 38200000.0000 29300000.0000 32500000.0000 22800000.0000 27000000.0000 33600000.0000 25700000.0000 31600000.0000 34100000.0000 25400000.0000 26500000.0000 27400000.0000 28300000.0000 37200000.0000 34200000.0000 NICOTINAMIDE 351000.0000 1030000.0000 426000.0000 486000.0000 1150000.0000 1400000.0000 870000.0000 774000.0000 1990000.0000 1370000.0000 1180000.0000 1420000.0000 570000.0000 1370000.0000 2220000.0000 2600000.0000 N-METHYL-L-GLUTAMATE_R1 211000.0000 934000.0000 308000.0000 172000.0000 498000.0000 654000.0000 1050000.0000 426000.0000 1080000.0000 502000.0000 269000.0000 389000.0000 230000.0000 399000.0000 434000.0000 1600000.0000 N-METHYL-L-GLUTAMATE_R2 211000.0000 375000.0000 308000.0000 346000.0000 492000.0000 691000.0000 302000.0000 433000.0000 490000.0000 468000.0000 286000.0000 291000.0000 230000.0000 414000.0000 442000.0000 327000.0000 OROTIC ACID 1130000.0000 4190000.0000 1290000.0000 1050000.0000 2670000.0000 3240000.0000 1570000.0000 318000.0000 3490000.0000 3100000.0000 858000.0000 1320000.0000 1340000.0000 1220000.0000 2350000.0000 3700000.0000 Pantetheine 87200.0000 349000.0000 73900.0000 64100.0000 306000.0000 391000.0000 310000.0000 262000.0000 551000.0000 170000.0000 245000.0000 303000.0000 449000.0000 107000.0000 1430000.0000 4660000.0000 Plasmenyl-LysoPE (P-18:1) 538000.0000 2000000.0000 1090000.0000 4890000.0000 300000.0000 755000.0000 3720000.0000 6850000.0000 5180000.0000 12000000.0000 1400000.0000 1090000.0000 353000.0000 1350000.0000 598000.0000 979000.0000 Proline 133000.0000 538000.0000 270000.0000 185000.0000 472000.0000 704000.0000 251000.0000 160000.0000 1120000.0000 3250000.0000 188000.0000 1100000.0000 94000.0000 625000.0000 488000.0000 367000.0000 PYRIDOXAL 351000.0000 734000.0000 234000.0000 237000.0000 657000.0000 717000.0000 845000.0000 424000.0000 395000.0000 284000.0000 652000.0000 627000.0000 398000.0000 324000.0000 925000.0000 1900000.0000 PYRIDOXINE 118000.0000 297000.0000 138000.0000 158000.0000 296000.0000 440000.0000 419000.0000 262000.0000 564000.0000 245000.0000 240000.0000 332000.0000 85600.0000 207000.0000 382000.0000 626000.0000 S-(5'-ADENOSYL)-L-HOMOCYSTEINE 391000.0000 1100000.0000 253000.0000 283000.0000 559000.0000 716000.0000 689000.0000 393000.0000 605000.0000 740000.0000 396000.0000 617000.0000 287000.0000 913000.0000 965000.0000 1000000.0000 Salicylic Acid-D4 2730000.0000 2870000.0000 2470000.0000 2710000.0000 1540000.0000 2520000.0000 2640000.0000 2400000.0000 2680000.0000 2740000.0000 2050000.0000 2350000.0000 2050000.0000 2360000.0000 2730000.0000 2690000.0000 SARCOSINE/BETA-ALANINE 1500000.0000 2660000.0000 1810000.0000 2140000.0000 3780000.0000 5090000.0000 5090000.0000 3330000.0000 7090000.0000 3540000.0000 4170000.0000 4910000.0000 1330000.0000 3570000.0000 4530000.0000 10200000.0000 S-HEXYL-GLUTATHIONE 210000.0000 67000.0000 198000.0000 255000.0000 76800.0000 136000.0000 186000.0000 112000.0000 334000.0000 578000.0000 266000.0000 279000.0000 127000.0000 896000.0000 1010000.0000 1150000.0000 SUCCINATE 5640000.0000 34800000.0000 15000000.0000 16100000.0000 38200000.0000 58800000.0000 52300000.0000 29800000.0000 74500000.0000 42800000.0000 37500000.0000 53300000.0000 19300000.0000 57100000.0000 71800000.0000 101000000.0000 SUCCINIC ACID-13C4 1110000.0000 882000.0000 1080000.0000 1160000.0000 552000.0000 793000.0000 821000.0000 858000.0000 659000.0000 764000.0000 601000.0000 650000.0000 850000.0000 700000.0000 811000.0000 674000.0000 TAURINE 5080000.0000 9140000.0000 4580000.0000 3680000.0000 16900000.0000 17800000.0000 18900000.0000 9820000.0000 32800000.0000 13600000.0000 11600000.0000 14300000.0000 8830000.0000 38100000.0000 24700000.0000 35200000.0000 THREONINE/HOMOSERINE 15700000.0000 26200000.0000 18200000.0000 20400000.0000 22000000.0000 25900000.0000 22900000.0000 17900000.0000 32400000.0000 28100000.0000 19500000.0000 22800000.0000 9380000.0000 16400000.0000 19500000.0000 24500000.0000 THYMIDINE 5'-MONOPHOSPHATE 487000.0000 284000.0000 139000.0000 169000.0000 124000.0000 148000.0000 395000.0000 195000.0000 162000.0000 281000.0000 234000.0000 232000.0000 636000.0000 308000.0000 695000.0000 131000.0000 Tryptophan 9570000.0000 17200000.0000 12100000.0000 12800000.0000 18700000.0000 27500000.0000 20800000.0000 15100000.0000 29900000.0000 19900000.0000 14000000.0000 17500000.0000 6010000.0000 10800000.0000 11900000.0000 17900000.0000 UDP 162000.0000 133000.0000 338000.0000 291000.0000 166000.0000 167000.0000 319000.0000 428000.0000 574000.0000 648000.0000 113000.0000 373000.0000 52000.0000 8330000.0000 1040000.0000 2050000.0000 URACIL 33200000.0000 86400000.0000 40000000.0000 41600000.0000 63100000.0000 106000000.0000 95300000.0000 41700000.0000 142000000.0000 93300000.0000 59200000.0000 81300000.0000 32600000.0000 65100000.0000 96000000.0000 150000000.0000 URATE 363000.0000 519000.0000 427000.0000 543000.0000 793000.0000 1090000.0000 645000.0000 720000.0000 593000.0000 818000.0000 449000.0000 591000.0000 221000.0000 903000.0000 895000.0000 1350000.0000 URIDINE 3300000.0000 5810000.0000 8140000.0000 15000000.0000 8810000.0000 12000000.0000 18000000.0000 36700000.0000 41000000.0000 23200000.0000 24300000.0000 39500000.0000 3980000.0000 24100000.0000 27500000.0000 22700000.0000 URIDINE-5-MONOPHOSPHATE 4590000.0000 14500000.0000 8160000.0000 8840000.0000 21700000.0000 30800000.0000 16700000.0000 7820000.0000 36600000.0000 26600000.0000 15100000.0000 28300000.0000 7040000.0000 14000000.0000 39900000.0000 29000000.0000 XANTHINE 49300000.0000 88000000.0000 50400000.0000 59100000.0000 92900000.0000 137000000.0000 113000000.0000 91100000.0000 138000000.0000 110000000.0000 50300000.0000 80500000.0000 18400000.0000 69000000.0000 94000000.0000 120000000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum (S)-DIHYDROOROTATE 1.32 439216 157.0255 2',4'-DIHYDROXYACETOPHENONE 8.98 6990 151.0398 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE 1.30 13945 306.0486 3-HYDROXY-3-METHYLGLUTARATE 2.88 1662 161.0455 3-Hydroxydecanoic acid 11.31 26612 187.1338 3-METHYL-2-OXOVALERIC ACID 6.70 47 129.0558 3-methyladipic acid 7.86 12292 159.0663 3-SULFINO-L-ALANINE 0.75 1549098 152.0021 3-tert-Butyladipic acid 9.86 5192 201.1129 4-HYDROXYBENZALDEHYDE 8.03 126 121.0295 4-METHYL-2-OXO-PENTANOIC ACID_R1 7.30 70 129.0558 4-METHYL-2-OXO-PENTANOIC ACID_R2 7.17 70 129.0558 4-oxoproline 1.72 107541 128.0351 5-AMINOLEVULINIC ACID 0.81 137 130.0509 ADENINE 1.47 190 134.0469 ADENOSINE 5'-MONOPHOSPHATE 1.49 6083 346.0551 ADP 1.05 6022 426.0208 Arachidonic Acid (20:4) 15.95 444899 303.2323 ASPARAGINE 0.72 6267 131.0461 ASPARTATE 0.72 83887 132.0300 BOC-L-Tyrosine_R1 10.00 206.0460 BOC-L-Tyrosine_R2 10.00 280.1181 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.71 179.0558 Caffeic Acid 9.30 689043 179.0348 CITRATE 1.82 311 191.0199 CITRIC ACID-13C6 1.82 16217547 197.0392 CMP_R1 1.01 6131 322.0441 CMP_R2 1.30 6131 322.0441 CREATINE 0.89 586 130.0621 CYS-GLY 0.91 439498 177.0337 CYTIDINE 1.50 6175 242.0782 DEOXYCYTIDINE 2.09 13711 226.0830 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.75 193.0352 DIHYDROXYACETONE PHOSPHATE 0.75 668 168.9903 Dinoterb (herbicide) 14.30 14994 239.0673 Docosahexaenoic Acid (22:6) 15.72 445580 327.2323 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 0.74 229.0120 Fumaric Acid 1.98 444972 C00122 115.0036 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.73 195.0506 GLUCOSE/FRUCTOSE_R1 0.72 C00293/C01496 215.0330 GLUCOSE/FRUCTOSE_R2 0.72 5793 217.0295 GLUTATHIONE 1.50 124886 306.0767 Glyceraldehyde 0.75 751 C02154 89.0238 GLYCERALDEHYDE/LACTATE 1.19 89.0238 GLYCERIC ACID 0.83 439194 105.0190 GUANINE 1.37 764 150.0406 Guanosine 6.22 6802 282.0849 HYPOXANTHINE 1.95 790 135.0313 INOSINE 6.08 6021 267.0730 ISOCITRIC ACID 1.10 1198 191.0199 L-2-PHOSPHOGLYCERIC ACID 0.76 439278 184.9854 L-ARGININE 0.72 6322 173.1039 L-CYSTATHIONINE 0.89 439258 221.0597 L-CYSTEINE 0.77 5862 120.0124 L-GLUTAMIC ACID 0.75 33032 146.0457 L-GLUTAMINE 0.72 5961 145.0616 L-HISTIDINE 0.71 6274 154.0620 Linoleic Acid (18:2) 16.20 5280450 279.2331 L-ISOLEUCINE_R1 2.38 6306 130.0873 L-ISOLEUCINE_R2 2.13 6306 130.0871 LL-2,6-DIAMINOHEPTANEDIOATE 0.82 439283 189.0878 L-METHIONINE 1.34 6137 148.0438 L-Tryptophan-13C11 7.65 214.1192 L-TYROSINE 3.26 6057 180.0663 L-VALINE 1.10 6287 116.0714 LysoPC (18:1) 13.60 566.3476 LysoPE (16:0) 13.44 452.2789 LysoPE (18:0) 14.47 480.3075 LysoPE (18:1)_R1 13.63 478.2919 LysoPE (18:1)_R2 13.52 478.2921 LysoPE (20:4)_R1 12.89 500.2783 LysoPE (20:4)_R2 12.70 500.2782 LysoPE (22:6) 12.97 524.2772 MALATE 1.03 92824 133.0140 Mannitol 0.71 6251 181.0717 Mono-(2-Ethylhexyl) Phthalate Dimer 13.55 20393 540.3318 Monobutyl phthalate 11.40 8575 221.0818 N-Acetylaspartylglutamic acid 2.92 5255 303.0830 N-ACETYL-DL-GLUTAMIC ACID_R1 2.11 185 188.0562 N-ACETYL-DL-GLUTAMIC ACID_R2 2.25 185 188.0562 N-ACETYL-D-MANNOSAMINE 0.77 439281 256.0595 N-ACETYL-HEXOSAMINE 0.81 220.0820 N-ACETYL-L-ALANINE 2.15 88064 130.0509 N-ACETYL-L-ASPARTIC ACID 1.35 65065 174.0407 N-ACETYLNEURAMINATE 0.78 439197 308.0980 N-BOC-L-Aspartic Acid_R1 8.51 232.0820 N-BOC-L-Aspartic Acid_R2 8.51 158.0091 N-BOC-L-tert-Leucine_R1 10.87 156.0663 N-BOC-L-tert-Leucine_R2 10.87 230.1389 N-BOC-L-Tryptophan_R1 11.44 229.0616 N-BOC-L-Tryptophan_R2 11.44 303.1346 NICOTINAMIDE 1.56 936 121.0405 N-METHYL-L-GLUTAMATE_R1 0.90 439377 160.0614 N-METHYL-L-GLUTAMATE_R2 1.00 439377 160.0614 OROTIC ACID 1.13 967 155.0099 Pantetheine 7.93 479 277.1229 Plasmenyl-LysoPE (P-18:1) 13.85 462.2999 Proline 0.80 614 C16435 114.0558 PYRIDOXAL 1.84 1050 166.0507 PYRIDOXINE 2.86 1054 168.0662 S-(5'-ADENOSYL)-L-HOMOCYSTEINE 4.69 439155 383.1141 Salicylic Acid-D4 9.95 46782907 141.0495 SARCOSINE/BETA-ALANINE 0.89 88.0397 S-HEXYL-GLUTATHIONE 8.65 97536 390.1684 SUCCINATE 2.20 1110 117.0191 SUCCINIC ACID-13C4 2.21 16213533 121.0307 TAURINE 0.72 1123 124.0072 THREONINE/HOMOSERINE 0.71 118.0509 THYMIDINE 5'-MONOPHOSPHATE 3.59 9700 321.0489 Tryptophan 7.65 6305 203.0825 UDP 0.92 6031 C00015 402.9951 URACIL 1.32 1174 111.0196 URATE 1.75 1175 167.0209 URIDINE 2.72 6029 243.0616 URIDINE-5-MONOPHOSPHATE 1.15 6030 323.0276 XANTHINE 2.39 1188 151.0257 METABOLITES_END #END