#METABOLOMICS WORKBENCH amitch_20170201_130236 DATATRACK_ID:837 STUDY_ID:ST000554 ANALYSIS_ID:AN000849 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 POSITIVE 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 2',4'-DIHYDROXYACETOPHENONE 338000.0000 315000.0000 292000.0000 444000.0000 277000.0000 259000.0000 292000.0000 261000.0000 309000.0000 257000.0000 274000.0000 294000.0000 379000.0000 299000.0000 297000.0000 290000.0000 2-Hydroxyphenylalanine 240000000.0000 332000000.0000 255000000.0000 290000000.0000 342000000.0000 439000000.0000 344000000.0000 275000000.0000 506000000.0000 415000000.0000 337000000.0000 388000000.0000 116000000.0000 277000000.0000 257000000.0000 323000000.0000 3,4-Dimethylbenzoic acid 296000.0000 291000.0000 345000.0000 339000.0000 281000.0000 291000.0000 290000.0000 299000.0000 253000.0000 297000.0000 279000.0000 272000.0000 341000.0000 270000.0000 306000.0000 318000.0000 3,5-Di-tert-butylbenzaldehyde 1040000.0000 962000.0000 903000.0000 988000.0000 971000.0000 950000.0000 978000.0000 1010000.0000 1030000.0000 996000.0000 1040000.0000 980000.0000 1050000.0000 937000.0000 1040000.0000 898000.0000 3-UREIDOPROPIONATE 906000.0000 4170000.0000 766000.0000 955000.0000 4610000.0000 5610000.0000 1520000.0000 408000.0000 4750000.0000 1620000.0000 1500000.0000 4220000.0000 2940000.0000 2230000.0000 6640000.0000 23700000.0000 4-AMINOBUTANOATE (GABA)_R1 6600000.0000 19500000.0000 7800000.0000 8550000.0000 15300000.0000 21300000.0000 16400000.0000 9610000.0000 25300000.0000 13000000.0000 73700000.0000 93100000.0000 16200000.0000 13000000.0000 5790000.0000 10700000.0000 4-AMINOBUTANOATE (GABA)_R2 4960000.0000 3900000.0000 4980000.0000 5780000.0000 15600000.0000 2640000.0000 3450000.0000 9530000.0000 4110000.0000 13200000.0000 75600000.0000 95700000.0000 3170000.0000 7910000.0000 5080000.0000 3760000.0000 5-AMINOLEVULINIC ACID 1170000.0000 3420000.0000 2180000.0000 1790000.0000 6750000.0000 9210000.0000 5480000.0000 3120000.0000 7940000.0000 8100000.0000 4080000.0000 4880000.0000 1820000.0000 3350000.0000 6220000.0000 8540000.0000 5-OXO-L-PROLINE 11600000.0000 34900000.0000 12800000.0000 12500000.0000 32000000.0000 36800000.0000 33700000.0000 23600000.0000 54400000.0000 24800000.0000 30600000.0000 37200000.0000 16100000.0000 36000000.0000 28000000.0000 46600000.0000 Acyl-Carnitine(5-OH) 88600.0000 224000.0000 160000.0000 245000.0000 512000.0000 587000.0000 911000.0000 196000.0000 3280000.0000 379000.0000 292000.0000 362000.0000 161000.0000 239000.0000 620000.0000 1460000.0000 ADENINE 2540000.0000 4820000.0000 836000.0000 1000000.0000 1280000.0000 1440000.0000 1020000.0000 569000.0000 1750000.0000 1400000.0000 1420000.0000 1670000.0000 1980000.0000 2030000.0000 1070000.0000 2000000.0000 ADENOSINE 147000.0000 27700.0000 39700.0000 32600.0000 15400.0000 11300.0000 13900.0000 4480.0000 8770.0000 33400.0000 15100.0000 15500.0000 345000.0000 56000.0000 58600.0000 12600.0000 ALANINE/SARCOSINE 62800000.0000 91100000.0000 67200000.0000 63900000.0000 66800000.0000 85600000.0000 79400000.0000 57700000.0000 99400000.0000 82300000.0000 58200000.0000 65000000.0000 17900000.0000 44000000.0000 39800000.0000 70800000.0000 Allopurinol 47300000.0000 99400000.0000 65700000.0000 64200000.0000 175000000.0000 184000000.0000 156000000.0000 108000000.0000 309000000.0000 178000000.0000 200000000.0000 261000000.0000 90100000.0000 234000000.0000 282000000.0000 318000000.0000 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 2690000.0000 16300000.0000 3800000.0000 3350000.0000 14600000.0000 11600000.0000 28100000.0000 880000.0000 74600000.0000 14700000.0000 31400000.0000 50700000.0000 8620000.0000 21200000.0000 33100000.0000 39200000.0000 Anthranilate 77900.0000 89100.0000 90700.0000 103000.0000 66300.0000 63700.0000 75700.0000 32700.0000 96400.0000 113000.0000 65400.0000 97900.0000 69400.0000 139000.0000 146000.0000 119000.0000 ANTHRANILATE-Water 85300.0000 100000.0000 116000.0000 118000.0000 81900.0000 89800.0000 110000.0000 74200.0000 88600.0000 143000.0000 145000.0000 94400.0000 108000.0000 135000.0000 148000.0000 119000.0000 ASPARTATE 18800000.0000 20700000.0000 18900000.0000 18400000.0000 19700000.0000 22100000.0000 27000000.0000 16900000.0000 23300000.0000 20800000.0000 19800000.0000 21100000.0000 17900000.0000 37900000.0000 25400000.0000 35800000.0000 Bis(2-ethylhexyl) phthalate 553000.0000 561000.0000 540000.0000 556000.0000 562000.0000 512000.0000 509000.0000 502000.0000 556000.0000 602000.0000 565000.0000 506000.0000 533000.0000 544000.0000 522000.0000 504000.0000 BOC-D-Phenylalanine 80700000.0000 82300000.0000 74600000.0000 78800000.0000 70200000.0000 64300000.0000 74800000.0000 61400000.0000 73100000.0000 70200000.0000 73400000.0000 67000000.0000 78000000.0000 62900000.0000 82400000.0000 76400000.0000 BOC-L-Tyrosine 86100000.0000 82500000.0000 82300000.0000 85500000.0000 73600000.0000 70000000.0000 76900000.0000 69600000.0000 74800000.0000 82300000.0000 81000000.0000 73900000.0000 89200000.0000 74400000.0000 86600000.0000 78000000.0000 Caffeine-D3 7240000.0000 6490000.0000 7740000.0000 8010000.0000 5500000.0000 6760000.0000 6610000.0000 7280000.0000 6410000.0000 6210000.0000 7000000.0000 6600000.0000 7860000.0000 6440000.0000 6630000.0000 6480000.0000 Camphor 172000.0000 220000.0000 215000.0000 303000.0000 197000.0000 195000.0000 363000.0000 330000.0000 306000.0000 262000.0000 322000.0000 193000.0000 151000.0000 172000.0000 184000.0000 190000.0000 CARNOSINE 12400000.0000 13100000.0000 14500000.0000 13300000.0000 6620000.0000 7700000.0000 8000000.0000 6860000.0000 10000000.0000 13900000.0000 6130000.0000 6150000.0000 9440000.0000 10000000.0000 15900000.0000 13000000.0000 Choline 447000000.0000 807000000.0000 372000000.0000 358000000.0000 475000000.0000 562000000.0000 447000000.0000 286000000.0000 568000000.0000 492000000.0000 490000000.0000 540000000.0000 395000000.0000 488000000.0000 504000000.0000 992000000.0000 CITRATE 1470000.0000 3190000.0000 1070000.0000 1220000.0000 3780000.0000 4750000.0000 3540000.0000 1090000.0000 6130000.0000 930000.0000 2210000.0000 2550000.0000 1350000.0000 405000.0000 1710000.0000 2470000.0000 CMP 3130000.0000 5520000.0000 5070000.0000 4740000.0000 6260000.0000 5950000.0000 4650000.0000 3240000.0000 10800000.0000 8080000.0000 13200000.0000 17000000.0000 4410000.0000 5820000.0000 11300000.0000 13600000.0000 CREATINE 174000000.0000 282000000.0000 216000000.0000 250000000.0000 620000000.0000 697000000.0000 590000000.0000 357000000.0000 1060000000.0000 490000000.0000 624000000.0000 786000000.0000 176000000.0000 785000000.0000 703000000.0000 1540000000.0000 Creatine-D3 5610000.0000 4410000.0000 5460000.0000 5360000.0000 3330000.0000 4290000.0000 4220000.0000 4530000.0000 3780000.0000 4100000.0000 4210000.0000 4280000.0000 5880000.0000 4910000.0000 4720000.0000 3690000.0000 CYS-GLY 1960000.0000 5760000.0000 2350000.0000 2300000.0000 2630000.0000 2390000.0000 3150000.0000 1230000.0000 6520000.0000 3640000.0000 3390000.0000 4240000.0000 4900000.0000 10500000.0000 11100000.0000 11100000.0000 CYTIDINE 44400000.0000 111000000.0000 49800000.0000 50400000.0000 130000000.0000 111000000.0000 65200000.0000 81600000.0000 146000000.0000 88200000.0000 146000000.0000 180000000.0000 52200000.0000 31100000.0000 64900000.0000 52500000.0000 DEOXYCARNITINE 760000.0000 2300000.0000 1470000.0000 1520000.0000 12800000.0000 12000000.0000 6870000.0000 3140000.0000 31000000.0000 6660000.0000 9300000.0000 11700000.0000 2460000.0000 23900000.0000 9840000.0000 24700000.0000 DEOXYCYTIDINE 434000.0000 1650000.0000 425000.0000 363000.0000 952000.0000 1010000.0000 717000.0000 445000.0000 1410000.0000 776000.0000 933000.0000 1280000.0000 3350000.0000 832000.0000 1080000.0000 944000.0000 DEOXYURIDINE 15100.0000 66000.0000 18300.0000 15800.0000 43200.0000 24200.0000 110000.0000 102000.0000 210000.0000 73900.0000 170000.0000 212000.0000 77600.0000 98800.0000 62000.0000 52200.0000 Dibutyl phthalate 941000.0000 886000.0000 863000.0000 981000.0000 878000.0000 821000.0000 918000.0000 939000.0000 954000.0000 856000.0000 1000000.0000 958000.0000 952000.0000 933000.0000 950000.0000 865000.0000 Diphenylamine 253000.0000 283000.0000 266000.0000 297000.0000 292000.0000 335000.0000 266000.0000 295000.0000 296000.0000 245000.0000 264000.0000 248000.0000 301000.0000 302000.0000 259000.0000 260000.0000 Dipropylene glycol 442000.0000 355000.0000 394000.0000 412000.0000 523000.0000 520000.0000 523000.0000 638000.0000 467000.0000 297000.0000 520000.0000 439000.0000 427000.0000 171000.0000 332000.0000 302000.0000 Dipropyleneglycol dibenzoate 113000.0000 104000.0000 118000.0000 113000.0000 110000.0000 117000.0000 118000.0000 118000.0000 116000.0000 113000.0000 117000.0000 103000.0000 138000.0000 127000.0000 104000.0000 110000.0000 D-Ribose 7430000.0000 14600000.0000 4810000.0000 3630000.0000 12500000.0000 12200000.0000 7090000.0000 3460000.0000 6450000.0000 3260000.0000 10300000.0000 10900000.0000 10800000.0000 7740000.0000 13600000.0000 20400000.0000 Ergothioneine 4800000.0000 6270000.0000 6350000.0000 7830000.0000 8990000.0000 14000000.0000 10800000.0000 5850000.0000 17100000.0000 13100000.0000 8150000.0000 12100000.0000 3220000.0000 11000000.0000 6050000.0000 7850000.0000 Erucamide 927000.0000 744000.0000 799000.0000 811000.0000 992000.0000 781000.0000 1050000.0000 822000.0000 1050000.0000 829000.0000 1150000.0000 764000.0000 907000.0000 1170000.0000 1030000.0000 1360000.0000 GLUCOSAMINE/MANNOSAMINE 1970000.0000 3420000.0000 1750000.0000 1480000.0000 1630000.0000 1560000.0000 2210000.0000 1900000.0000 953000.0000 1480000.0000 3180000.0000 2470000.0000 1450000.0000 684000.0000 783000.0000 1010000.0000 Glutathione Disulfide 2750000.0000 2170000.0000 3160000.0000 4800000.0000 57900000.0000 60900000.0000 34500000.0000 21800000.0000 62900000.0000 23800000.0000 19600000.0000 16400000.0000 437000.0000 24400000.0000 11900000.0000 40700000.0000 Glycerophosphocholine 279000000.0000 401000000.0000 248000000.0000 287000000.0000 408000000.0000 437000000.0000 402000000.0000 324000000.0000 464000000.0000 424000000.0000 403000000.0000 409000000.0000 308000000.0000 433000000.0000 435000000.0000 625000000.0000 GLYCINE 2260000.0000 2490000.0000 2090000.0000 1910000.0000 2560000.0000 2640000.0000 2740000.0000 1870000.0000 3490000.0000 2240000.0000 2490000.0000 3040000.0000 1820000.0000 2420000.0000 1510000.0000 2840000.0000 Glycyl-L-leucine 23500000.0000 35200000.0000 36000000.0000 39600000.0000 29000000.0000 39600000.0000 31800000.0000 20300000.0000 64500000.0000 66000000.0000 26300000.0000 32500000.0000 14800000.0000 59100000.0000 65900000.0000 66900000.0000 GUANINE 18600000.0000 112000000.0000 31300000.0000 27100000.0000 29400000.0000 35500000.0000 28000000.0000 19200000.0000 61300000.0000 41900000.0000 178000000.0000 207000000.0000 54200000.0000 35300000.0000 28000000.0000 33100000.0000 GUANOSINE 12500000.0000 35600000.0000 22300000.0000 14700000.0000 26000000.0000 22600000.0000 23800000.0000 14700000.0000 75800000.0000 26100000.0000 121000000.0000 144000000.0000 31500000.0000 19000000.0000 41700000.0000 44500000.0000 HOMOCYSTEINE 800000.0000 2650000.0000 1950000.0000 1150000.0000 4150000.0000 5310000.0000 3580000.0000 3040000.0000 4900000.0000 2690000.0000 3230000.0000 5280000.0000 865000.0000 1280000.0000 1610000.0000 3250000.0000 HYPOTAURINE 3840000.0000 6820000.0000 3830000.0000 3280000.0000 11200000.0000 12000000.0000 15600000.0000 7100000.0000 9850000.0000 4060000.0000 8930000.0000 10300000.0000 3900000.0000 15200000.0000 10100000.0000 14100000.0000 HYPOXANTHINE 231000000.0000 601000000.0000 245000000.0000 255000000.0000 645000000.0000 744000000.0000 608000000.0000 419000000.0000 842000000.0000 567000000.0000 612000000.0000 741000000.0000 268000000.0000 486000000.0000 629000000.0000 956000000.0000 INOSINE 13900000.0000 28300000.0000 18300000.0000 17300000.0000 56300000.0000 55800000.0000 48300000.0000 33800000.0000 94200000.0000 51900000.0000 69400000.0000 87200000.0000 29100000.0000 72100000.0000 86000000.0000 96800000.0000 Isobutyrylcarnitine 635000.0000 1680000.0000 719000.0000 872000.0000 2810000.0000 2260000.0000 2390000.0000 1110000.0000 6830000.0000 2090000.0000 1870000.0000 1920000.0000 660000.0000 294000.0000 330000.0000 716000.0000 Isocytosine 48200000.0000 131000000.0000 55200000.0000 58900000.0000 130000000.0000 126000000.0000 74200000.0000 89200000.0000 165000000.0000 102000000.0000 140000000.0000 183000000.0000 53300000.0000 33100000.0000 74800000.0000 60700000.0000 Isovalerylcarnitine 215000.0000 679000.0000 439000.0000 324000.0000 2690000.0000 2860000.0000 3400000.0000 2360000.0000 4200000.0000 1850000.0000 3530000.0000 4180000.0000 675000.0000 3240000.0000 3290000.0000 7980000.0000 L-2-PHOSPHOGLYCERIC ACID_R1 270000.0000 323000.0000 247000.0000 262000.0000 1180000.0000 1100000.0000 343000.0000 1640000.0000 447000.0000 948000.0000 82400.0000 357000.0000 333000.0000 1490000.0000 1100000.0000 371000.0000 L-2-PHOSPHOGLYCERIC ACID_R2 46600.0000 4450.0000 181000.0000 253000.0000 1110000.0000 1060000.0000 167000.0000 1570000.0000 447000.0000 896000.0000 249000.0000 202000.0000 24100.0000 1330000.0000 1110000.0000 268000.0000 L-ARGININE 592000000.0000 647000000.0000 602000000.0000 595000000.0000 548000000.0000 611000000.0000 613000000.0000 503000000.0000 697000000.0000 673000000.0000 574000000.0000 575000000.0000 332000000.0000 504000000.0000 392000000.0000 428000000.0000 L-ASPARAGINE 18600000.0000 22200000.0000 21200000.0000 18200000.0000 16900000.0000 19000000.0000 20200000.0000 17200000.0000 20400000.0000 21300000.0000 17100000.0000 17700000.0000 15000000.0000 16000000.0000 11300000.0000 12300000.0000 L-CARNITINE 13400000.0000 29000000.0000 16700000.0000 18400000.0000 78500000.0000 76900000.0000 54600000.0000 30900000.0000 108000000.0000 65300000.0000 57000000.0000 69900000.0000 27800000.0000 99800000.0000 65600000.0000 87400000.0000 L-CYSTEINE 23900000.0000 45400000.0000 25500000.0000 20200000.0000 23400000.0000 29000000.0000 35900000.0000 247000.0000 42600000.0000 30400000.0000 34200000.0000 37100000.0000 44900000.0000 43900000.0000 36100000.0000 50000000.0000 Leu Pro 42100000.0000 70200000.0000 78300000.0000 95600000.0000 46800000.0000 57800000.0000 65800000.0000 29900000.0000 81200000.0000 114000000.0000 33500000.0000 41600000.0000 38900000.0000 120000000.0000 72600000.0000 64100000.0000 LEUCINE 874000000.0000 1140000000.0000 952000000.0000 477000000.0000 1040000000.0000 1210000000.0000 1060000000.0000 839000000.0000 1420000000.0000 1320000000.0000 976000000.0000 1090000000.0000 227000000.0000 1200000000.0000 1020000000.0000 1110000000.0000 L-GLUTAMINE 240000000.0000 368000000.0000 218000000.0000 213000000.0000 215000000.0000 269000000.0000 320000000.0000 232000000.0000 461000000.0000 299000000.0000 254000000.0000 251000000.0000 219000000.0000 237000000.0000 219000000.0000 380000000.0000 L-HISTIDINE 67300000.0000 80200000.0000 67200000.0000 63200000.0000 81500000.0000 84700000.0000 86900000.0000 63600000.0000 86400000.0000 74100000.0000 81400000.0000 78500000.0000 87400000.0000 69800000.0000 69400000.0000 82900000.0000 LL-2,6-DIAMINOHEPTANEDIOATE 11200000.0000 13800000.0000 14000000.0000 16400000.0000 9270000.0000 11000000.0000 11700000.0000 6760000.0000 14900000.0000 19600000.0000 6290000.0000 9710000.0000 9850000.0000 36200000.0000 31400000.0000 18600000.0000 L-Leucine 13C6 5560000.0000 4330000.0000 5070000.0000 4990000.0000 4000000.0000 4210000.0000 4280000.0000 5380000.0000 3690000.0000 3730000.0000 4950000.0000 4850000.0000 7930000.0000 4540000.0000 4940000.0000 4020000.0000 L-Leucine-D10 6660000.0000 5780000.0000 6580000.0000 6660000.0000 5390000.0000 6330000.0000 5920000.0000 6800000.0000 5340000.0000 5410000.0000 6750000.0000 6740000.0000 7640000.0000 5610000.0000 6190000.0000 5360000.0000 L-LYSINE 67200000.0000 68300000.0000 67900000.0000 68600000.0000 6420000.0000 8570000.0000 10900000.0000 4640000.0000 11900000.0000 64500000.0000 4400000.0000 7490000.0000 25500000.0000 59700000.0000 34700000.0000 28300000.0000 L-METHIONINE 405000000.0000 640000000.0000 528000000.0000 585000000.0000 639000000.0000 781000000.0000 618000000.0000 436000000.0000 995000000.0000 884000000.0000 594000000.0000 756000000.0000 237000000.0000 779000000.0000 613000000.0000 737000000.0000 L-Phenylalanine 13C6 10600000.0000 7530000.0000 9080000.0000 8530000.0000 7000000.0000 7280000.0000 8060000.0000 9400000.0000 5950000.0000 6550000.0000 9630000.0000 8630000.0000 13000000.0000 7270000.0000 8340000.0000 6820000.0000 L-PROLINE 362000000.0000 629000000.0000 334000000.0000 400000000.0000 615000000.0000 737000000.0000 610000000.0000 391000000.0000 917000000.0000 585000000.0000 616000000.0000 774000000.0000 191000000.0000 410000000.0000 416000000.0000 713000000.0000 L-SERINE 26200000.0000 24100000.0000 25900000.0000 24000000.0000 18700000.0000 20400000.0000 25600000.0000 18200000.0000 21600000.0000 21500000.0000 19200000.0000 19900000.0000 14700000.0000 18400000.0000 12200000.0000 14300000.0000 L-Tryptophan 13C11 87600000.0000 79300000.0000 87400000.0000 89100000.0000 71800000.0000 85300000.0000 83500000.0000 91500000.0000 78600000.0000 75000000.0000 95400000.0000 90500000.0000 97900000.0000 73900000.0000 75800000.0000 67700000.0000 L-Tyrosine 13C6 3660000.0000 2840000.0000 3090000.0000 3410000.0000 2680000.0000 3070000.0000 2950000.0000 3510000.0000 2630000.0000 2650000.0000 3480000.0000 3460000.0000 4060000.0000 2890000.0000 3190000.0000 2690000.0000 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 641000000.0000 881000000.0000 726000000.0000 784000000.0000 794000000.0000 967000000.0000 847000000.0000 618000000.0000 1170000000.0000 1040000000.0000 785000000.0000 899000000.0000 354000000.0000 843000000.0000 744000000.0000 899000000.0000 LysoPC (16:0) 1180000.0000 4800000.0000 3090000.0000 9330000.0000 1990000.0000 2840000.0000 9880000.0000 16500000.0000 10200000.0000 17500000.0000 6980000.0000 3500000.0000 1510000.0000 2320000.0000 2580000.0000 4090000.0000 LysoPC (16:1) 778000.0000 1740000.0000 1560000.0000 2670000.0000 1570000.0000 3050000.0000 6970000.0000 5150000.0000 1850000.0000 8130000.0000 3230000.0000 2290000.0000 1290000.0000 4310000.0000 2200000.0000 1040000.0000 LysoPC (18:0) 340000.0000 1270000.0000 777000.0000 2460000.0000 404000.0000 451000.0000 2160000.0000 3290000.0000 2280000.0000 3830000.0000 1580000.0000 816000.0000 755000.0000 715000.0000 866000.0000 1350000.0000 LysoPE (18:1)_R1 634000.0000 2410000.0000 1090000.0000 2390000.0000 1210000.0000 1710000.0000 3820000.0000 8560000.0000 6180000.0000 10500000.0000 4740000.0000 3260000.0000 2520000.0000 1360000.0000 1530000.0000 2120000.0000 LysoPE (18:1)_R2 107000.0000 288000.0000 178000.0000 2490000.0000 592000.0000 768000.0000 599000.0000 8590000.0000 3000000.0000 10800000.0000 990000.0000 1220000.0000 684000.0000 647000.0000 844000.0000 1400000.0000 LysoPE (20:4) 942000.0000 109000.0000 958000.0000 818000.0000 877000.0000 1270000.0000 1710000.0000 2920000.0000 4700000.0000 5980000.0000 1570000.0000 1450000.0000 1260000.0000 979000.0000 722000.0000 884000.0000 LysoPE (22:4) 60200.0000 107000.0000 52800.0000 47600.0000 61100.0000 84600.0000 115000.0000 333000.0000 551000.0000 825000.0000 137000.0000 139000.0000 153000.0000 59100.0000 65800.0000 162000.0000 METHYL BETA-D-GALACTOSIDE 10800000.0000 5550000.0000 11200000.0000 9510000.0000 3220000.0000 4840000.0000 6810000.0000 5580000.0000 3750000.0000 2980000.0000 2850000.0000 2420000.0000 4570000.0000 3300000.0000 4260000.0000 5100000.0000 METHYL JASMONATE 221000.0000 258000.0000 185000.0000 199000.0000 164000.0000 208000.0000 216000.0000 225000.0000 239000.0000 184000.0000 237000.0000 198000.0000 250000.0000 219000.0000 204000.0000 213000.0000 Monobutyl phthalate 490000.0000 614000.0000 581000.0000 742000.0000 534000.0000 590000.0000 715000.0000 711000.0000 708000.0000 663000.0000 676000.0000 516000.0000 551000.0000 476000.0000 528000.0000 529000.0000 N(PAI)-METHYL-L-HISTIDINE 4520000.0000 7180000.0000 5380000.0000 5850000.0000 10500000.0000 11900000.0000 13300000.0000 7550000.0000 12300000.0000 6820000.0000 6230000.0000 6760000.0000 3180000.0000 7450000.0000 8740000.0000 20800000.0000 N-ACETYL-DL-GLUTAMIC ACID 138000.0000 160000.0000 382000.0000 313000.0000 3560000.0000 2840000.0000 992000.0000 674000.0000 2560000.0000 952000.0000 2330000.0000 2900000.0000 118000.0000 3150000.0000 233000.0000 561000.0000 N-ACETYL-L-ALANINE 1310000.0000 2070000.0000 1750000.0000 1790000.0000 3900000.0000 3900000.0000 3180000.0000 2760000.0000 4560000.0000 3050000.0000 3610000.0000 3870000.0000 536000.0000 176000.0000 2310000.0000 1970000.0000 N-ACETYL-L-ASPARTIC ACID 326000.0000 493000.0000 7520000.0000 3940000.0000 5760000.0000 1760000.0000 20000.0000 5260000.0000 139000.0000 56600.0000 13300000.0000 16800000.0000 2260000.0000 6730000.0000 2870000.0000 3240000.0000 N-ACETYLNEURAMINATE 4960000.0000 5070000.0000 3860000.0000 3920000.0000 5630000.0000 5720000.0000 4790000.0000 4690000.0000 4440000.0000 3940000.0000 5520000.0000 5980000.0000 5550000.0000 4520000.0000 5030000.0000 6580000.0000 N-BOC-L-Aspartic Acid 6560000.0000 6830000.0000 6880000.0000 7420000.0000 5040000.0000 6400000.0000 6490000.0000 6210000.0000 6350000.0000 6410000.0000 6140000.0000 6420000.0000 7930000.0000 6230000.0000 6900000.0000 6230000.0000 N-BOC-L-Tryptophan 29000000.0000 23300000.0000 18300000.0000 20200000.0000 17400000.0000 16400000.0000 20100000.0000 16500000.0000 19400000.0000 20000000.0000 22200000.0000 19200000.0000 23200000.0000 18100000.0000 24600000.0000 20400000.0000 NICOTINAMIDE 34600000.0000 99000000.0000 43800000.0000 46300000.0000 187000000.0000 218000000.0000 123000000.0000 91300000.0000 297000000.0000 173000000.0000 162000000.0000 208000000.0000 60600000.0000 273000000.0000 337000000.0000 450000000.0000 N-METHYL-D-ASPARTIC ACID 195000000.0000 265000000.0000 255000000.0000 238000000.0000 394000000.0000 403000000.0000 528000000.0000 269000000.0000 763000000.0000 389000000.0000 499000000.0000 587000000.0000 341000000.0000 592000000.0000 473000000.0000 748000000.0000 N-Methylnicotinamide 4590000.0000 5030000.0000 6570000.0000 8650000.0000 10300000.0000 9750000.0000 11000000.0000 7280000.0000 10600000.0000 9630000.0000 11500000.0000 13700000.0000 1830000.0000 5680000.0000 4380000.0000 3130000.0000 Orthophosphate 6400000.0000 3770000.0000 7890000.0000 5960000.0000 11300000.0000 10300000.0000 8480000.0000 4780000.0000 7820000.0000 5890000.0000 9840000.0000 13200000.0000 17600000.0000 24900000.0000 20500000.0000 21000000.0000 Palmitoleic acid 112000.0000 107000.0000 105000.0000 116000.0000 95200.0000 84200.0000 113000.0000 104000.0000 119000.0000 96300.0000 110000.0000 92400.0000 117000.0000 92800.0000 101000.0000 83000.0000 Pantothenic Acid 10700000.0000 25300000.0000 7810000.0000 7250000.0000 44800000.0000 41300000.0000 19500000.0000 13800000.0000 33300000.0000 15600000.0000 22700000.0000 27500000.0000 10400000.0000 15200000.0000 25100000.0000 19000000.0000 PEG n5 919000.0000 1650000.0000 1990000.0000 1310000.0000 1620000.0000 1290000.0000 1540000.0000 3300000.0000 1600000.0000 1020000.0000 1090000.0000 1440000.0000 1790000.0000 1860000.0000 3590000.0000 3900000.0000 PHENETHYLAMINE 11200000.0000 11700000.0000 8290000.0000 29200000.0000 7710000.0000 6280000.0000 16200000.0000 18700000.0000 24200000.0000 10800000.0000 16500000.0000 7780000.0000 7520000.0000 3090000.0000 4280000.0000 4000000.0000 Phenylalanine 703000000.0000 923000000.0000 785000000.0000 827000000.0000 959000000.0000 1070000000.0000 967000000.0000 752000000.0000 1240000000.0000 1100000000.0000 923000000.0000 1040000000.0000 433000000.0000 781000000.0000 804000000.0000 924000000.0000 Phe-Phe 5940000.0000 6470000.0000 7090000.0000 7640000.0000 2860000.0000 3320000.0000 5730000.0000 2580000.0000 4560000.0000 7990000.0000 4000000.0000 6210000.0000 6110000.0000 22000000.0000 15400000.0000 11500000.0000 PHOSPHO(ENOL)PYRUVIC ACID 88600.0000 240000.0000 136000.0000 235000.0000 1480000.0000 1320000.0000 164000.0000 1530000.0000 617000.0000 972000.0000 298000.0000 308000.0000 4820.0000 1140000.0000 1400000.0000 429000.0000 PHOSPHOCHOLINE 34700000.0000 19200000.0000 90600000.0000 107000000.0000 120000000.0000 102000000.0000 87300000.0000 185000000.0000 115000000.0000 122000000.0000 140000000.0000 132000000.0000 13900000.0000 108000000.0000 69900000.0000 28800000.0000 PIPECOLATE/L-PIPECOLIC ACID 3020000.0000 3690000.0000 4650000.0000 5840000.0000 4350000.0000 2980000.0000 3670000.0000 3430000.0000 4090000.0000 6270000.0000 2840000.0000 5110000.0000 1900000.0000 9830000.0000 7220000.0000 4790000.0000 Proprionylcarnitine 756000.0000 1760000.0000 1030000.0000 972000.0000 7860000.0000 9210000.0000 3390000.0000 1600000.0000 17100000.0000 4710000.0000 5040000.0000 5590000.0000 1410000.0000 2880000.0000 2140000.0000 3430000.0000 PYRIDOXAL 3900000.0000 9340000.0000 2800000.0000 2480000.0000 9700000.0000 9680000.0000 9630000.0000 3850000.0000 6600000.0000 3010000.0000 8970000.0000 8470000.0000 5180000.0000 3250000.0000 10300000.0000 19900000.0000 PYRIDOXAL 5'-PHOSPHATE 52900.0000 44300.0000 137000.0000 119000.0000 263000.0000 372000.0000 181000.0000 324000.0000 299000.0000 236000.0000 220000.0000 261000.0000 19500.0000 388000.0000 334000.0000 185000.0000 PYRIDOXINE 1240000.0000 3360000.0000 1420000.0000 1610000.0000 4620000.0000 5040000.0000 4530000.0000 2870000.0000 8380000.0000 3640000.0000 4220000.0000 5690000.0000 1280000.0000 4020000.0000 4820000.0000 8610000.0000 SUCCINATE 119000.0000 364000.0000 140000.0000 169000.0000 650000.0000 615000.0000 586000.0000 320000.0000 818000.0000 514000.0000 578000.0000 700000.0000 238000.0000 805000.0000 944000.0000 1150000.0000 Sulcatol 173000.0000 195000.0000 202000.0000 288000.0000 179000.0000 198000.0000 285000.0000 244000.0000 226000.0000 227000.0000 257000.0000 158000.0000 210000.0000 158000.0000 210000.0000 159000.0000 TAURINE 2690000.0000 3780000.0000 2460000.0000 1820000.0000 7450000.0000 6460000.0000 7050000.0000 4960000.0000 9030000.0000 4780000.0000 5220000.0000 6060000.0000 5030000.0000 15800000.0000 12000000.0000 12900000.0000 Taurocholic acid (TCA) 327000.0000 354000.0000 562000.0000 657000.0000 158000.0000 197000.0000 387000.0000 257000.0000 433000.0000 448000.0000 70700.0000 84100.0000 25500.0000 15000.0000 15600.0000 39000.0000 Tetrahydrothiophene-1-oxide 243000.0000 252000.0000 264000.0000 252000.0000 175000.0000 249000.0000 226000.0000 208000.0000 215000.0000 218000.0000 247000.0000 223000.0000 283000.0000 253000.0000 276000.0000 223000.0000 THREONINE/HOMOSERINE 109000000.0000 159000000.0000 113000000.0000 119000000.0000 97200000.0000 127000000.0000 132000000.0000 113000000.0000 154000000.0000 139000000.0000 95000000.0000 91800000.0000 44500000.0000 64200000.0000 57000000.0000 82100000.0000 THYMINE 362000.0000 2090000.0000 152000.0000 88600.0000 1900000.0000 2980000.0000 2080000.0000 179000.0000 1570000.0000 710000.0000 537000.0000 732000.0000 2470000.0000 378000.0000 133000.0000 959000.0000 TRANS-CINNAMATE 1260000.0000 1240000.0000 1310000.0000 1480000.0000 1000000.0000 1120000.0000 1250000.0000 1150000.0000 1080000.0000 1120000.0000 1160000.0000 1210000.0000 1030000.0000 1220000.0000 1390000.0000 1000000.0000 Triethyl phosphate 384000.0000 506000.0000 444000.0000 557000.0000 333000.0000 445000.0000 474000.0000 431000.0000 575000.0000 573000.0000 1480000.0000 1010000.0000 440000.0000 518000.0000 511000.0000 562000.0000 Tryptophan 143000000.0000 239000000.0000 175000000.0000 191000000.0000 264000000.0000 321000000.0000 263000000.0000 188000000.0000 413000000.0000 302000000.0000 255000000.0000 289000000.0000 88100000.0000 208000000.0000 187000000.0000 267000000.0000 Tryptophan-2,3,3-D3 38000000.0000 37100000.0000 41200000.0000 41700000.0000 32000000.0000 38400000.0000 35900000.0000 41300000.0000 36200000.0000 35700000.0000 42400000.0000 39200000.0000 45900000.0000 34500000.0000 36100000.0000 31300000.0000 Tryptophan-2,3,3-D3-NH3 14800000.0000 15000000.0000 16200000.0000 16200000.0000 12900000.0000 15900000.0000 14800000.0000 15900000.0000 14700000.0000 14000000.0000 16400000.0000 15500000.0000 17500000.0000 13000000.0000 13800000.0000 12900000.0000 Tryptophan-NH3 57700000.0000 103000000.0000 73000000.0000 82600000.0000 107000000.0000 136000000.0000 110000000.0000 76700000.0000 179000000.0000 129000000.0000 99900000.0000 115000000.0000 35900000.0000 90100000.0000 80900000.0000 115000000.0000 URACIL 54200000.0000 117000000.0000 58800000.0000 57900000.0000 132000000.0000 164000000.0000 144000000.0000 69900000.0000 189000000.0000 120000000.0000 140000000.0000 175000000.0000 74200000.0000 110000000.0000 167000000.0000 245000000.0000 URATE 153000.0000 220000.0000 165000.0000 209000.0000 492000.0000 487000.0000 302000.0000 319000.0000 294000.0000 299000.0000 258000.0000 326000.0000 91500.0000 344000.0000 347000.0000 528000.0000 URIDINE 725000.0000 1130000.0000 1700000.0000 3160000.0000 3040000.0000 3110000.0000 4610000.0000 14600000.0000 12500000.0000 6460000.0000 15500000.0000 18700000.0000 1170000.0000 6000000.0000 5910000.0000 5450000.0000 URIDINE-5-MONOPHOSPHATE 932000.0000 2340000.0000 1540000.0000 1450000.0000 4680000.0000 5600000.0000 3140000.0000 1440000.0000 5790000.0000 4740000.0000 3840000.0000 6410000.0000 1710000.0000 2560000.0000 6690000.0000 4560000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum 2',4'-DIHYDROXYACETOPHENONE 8.97 6990 153.0544 2-Hydroxyphenylalanine 3.26 6950574 182.0813 3,4-Dimethylbenzoic acid 8.54 11897 151.0753 3,5-Di-tert-butylbenzaldehyde 14.28 6440942 219.1742 3-UREIDOPROPIONATE 1.20 111 133.0599 4-AMINOBUTANOATE (GABA)_R1 0.79 119 104.0707 4-AMINOBUTANOATE (GABA)_R2 1.02 119 104.0707 5-AMINOLEVULINIC ACID 0.78 137 132.0652 5-OXO-L-PROLINE 1.71 7405 130.0502 Acyl-Carnitine(5-OH) 6.82 262.1660 ADENINE 1.43 190 136.0616 ADENOSINE 5.54 60961 268.1041 ALANINE/SARCOSINE 0.71 90.0551 Allopurinol 6.06 2094 137.0458 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 1.17 162.0757 Anthranilate 8.68 227 120.0443 ANTHRANILATE-Water 8.01 120.0443 ASPARTATE 0.71 5960 134.0449 Bis(2-ethylhexyl) phthalate 16.56 8343 391.2848 BOC-D-Phenylalanine 11.41 637610 166.0863 BOC-L-Tyrosine 10.00 117439 182.0812 Caffeine-D3 7.89 13001298 198.1064 Camphor 10.15 2537 153.1268 CARNOSINE 0.71 439224 227.1132 Choline 0.82 305 104.1068 CITRATE 1.79 311 215.0163 CMP 0.99 6131 324.0594 CREATINE 0.88 586 132.0767 Creatine-D3 0.88 135.0955 CYS-GLY 0.91 439498 179.0482 CYTIDINE 1.50 6175 244.0922 DEOXYCARNITINE 1.21 725 146.1177 DEOXYCYTIDINE 2.09 13711 228.0968 DEOXYURIDINE 4.26 13712 251.0635 Dibutyl phthalate 14.66 3026 279.1583 Diphenylamine 13.67 11487 170.0962 Dipropylene glycol 6.47 6510 157.0840 Dipropyleneglycol dibenzoate 14.58 89272 343.1537 D-Ribose 0.77 10975657 173.0420 Ergothioneine 1.01 5351619 231.0977 Erucamide 16.89 5365371 338.3420 GLUCOSAMINE/MANNOSAMINE 0.77 180.0866 Glutathione Disulfide 3.77 65359 307.0833 Glycerophosphocholine 0.75 71920 258.1096 GLYCINE 0.71 750 76.0394 Glycyl-L-leucine 6.83 92843 189.1236 GUANINE 1.36 764 152.0549 GUANOSINE 6.21 6802 284.0983 HOMOCYSTEINE 0.92 778 136.0427 HYPOTAURINE 0.71 107812 110.0269 HYPOXANTHINE 1.92 790 137.0459 INOSINE 6.06 6021 269.0873 Isobutyrylcarnitine 7.47 10177002 232.1543 Isocytosine 1.50 66950 112.0506 Isovalerylcarnitine 8.05 169235 246.1700 L-2-PHOSPHOGLYCERIC ACID_R1 1.03 439278 187.0012 L-2-PHOSPHOGLYCERIC ACID_R2 0.72 439278 187.0005 L-ARGININE 0.71 6322 175.1191 L-ASPARAGINE 0.71 6267 133.0605 L-CARNITINE 0.94 10917 162.1121 L-CYSTEINE 0.76 5862 122.0270 Leu Pro 7.32 229.1541 LEUCINE 2.36 857 132.1019 L-GLUTAMINE 0.72 5961 147.0765 L-HISTIDINE 0.71 6274 156.0768 LL-2,6-DIAMINOHEPTANEDIOATE 0.89 439283 191.1027 L-Leucine 13C6 2.40 138.1219 L-Leucine-D10 2.37 16213587 142.1651 L-LYSINE 0.76 5962 147.1128 L-METHIONINE 1.34 6137 150.0582 L-Phenylalanine 13C6 6.21 172.1064 L-PROLINE 0.83 145742 116.0707 L-SERINE 0.71 5951 106.0500 L-Tryptophan 13C11 7.65 216.1345 L-Tyrosine 13C6 3.26 188.1006 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 1.09 118.0863 LysoPC (16:0) 13.56 460602 496.3386 LysoPC (16:1) 12.68 24779461 494.3237 LysoPC (18:0) 14.66 524.3703 LysoPE (18:1)_R1 13.63 9547071 480.3078 LysoPE (18:1)_R2 13.48 9547071 480.3079 LysoPE (20:4) 12.90 502.2914 LysoPE (22:4) 13.53 530.3254 METHYL BETA-D-GALACTOSIDE 1.01 94214 217.0676 METHYL JASMONATE 11.67 5281929 225.1477 Monobutyl phthalate 12.40 8575 223.0961 N(PAI)-METHYL-L-HISTIDINE 0.72 64969 170.0920 N-ACETYL-DL-GLUTAMIC ACID 2.08 185 190.0708 N-ACETYL-L-ALANINE 2.10 88064 154.0475 N-ACETYL-L-ASPARTIC ACID 1.37 65065 176.0549 N-ACETYLNEURAMINATE 0.78 439197 310.1125 N-BOC-L-Aspartic Acid 8.51 99718 134.0448 N-BOC-L-Tryptophan 11.44 83169 205.0964 NICOTINAMIDE 1.54 936 123.0553 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0601 N-Methylnicotinamide 0.89 64950 137.0710 Orthophosphate 0.72 1061 98.9841 Palmitoleic acid 13.99 445638 255.2313 Pantothenic Acid 6.62 6613 220.1177 PEG n5 7.13 62551 261.1302 PHENETHYLAMINE 6.91 1001 122.0965 Phenylalanine 6.21 6140 166.0864 Phe-Phe 8.93 65104 313.1541 PHOSPHO(ENOL)PYRUVIC ACID 0.86 1005 168.9899 PHOSPHOCHOLINE 0.71 1014 184.0731 PIPECOLATE/L-PIPECOLIC ACID 1.47 439227 130.0861 Proprionylcarnitine 6.77 107738 218.1390 PYRIDOXAL 1.83 1050 168.0651 PYRIDOXAL 5'-PHOSPHATE 1.66 1051 248.0313 PYRIDOXINE 2.84 1054 170.0812 SUCCINATE 2.20 1110 141.0154 Sulcatol 8.97 20745 129.1273 TAURINE 0.71 1123 126.0217 Taurocholic acid (TCA) 9.98 498.2846 Tetrahydrothiophene-1-oxide 2.19 1128 105.0369 THREONINE/HOMOSERINE 0.72 120.0656 THYMINE 3.17 1135 127.0503 TRANS-CINNAMATE 9.77 444539 149.0597 Triethyl phosphate 9.34 6535 183.0780 Tryptophan 7.65 6305 205.0977 Tryptophan-2,3,3-D3 7.65 208.1158 Tryptophan-2,3,3-D3-NH3 7.65 191.0889 Tryptophan-NH3 7.65 188.0708 URACIL 1.31 1174 113.0346 URATE 1.73 1175 169.0355 URIDINE 2.67 6029 267.0578 URIDINE-5-MONOPHOSPHATE 1.13 6030 325.0424 METABOLITES_END #END