#METABOLOMICS WORKBENCH amitch_20170111_122857 DATATRACK_ID:820 STUDY_ID:ST000571 ANALYSIS_ID:AN000879 PROJECT_ID:PR000419 VERSION 1 CREATED_ON March 16, 2017, 11:53 am #PROJECT PR:PROJECT_TITLE Metabolomics of uterine fluid of the cow PR:PROJECT_TYPE Research PR:PROJECT_SUMMARY The goal is to determine cyclic changes in the metabolome of uterine fluid PR:INSTITUTE University of Florida PR:DEPARTMENT IFAS PR:LAST_NAME Hansen PR:FIRST_NAME Peter PR:ADDRESS PO Box 110910 PR:EMAIL Hansen@animal.ufl.edu PR:PHONE 352-359-5753 PR:FUNDING_SOURCE USDA-NIFA #STUDY ST:STUDY_TITLE Metabolomics of uterine fluid of the cow ST:STUDY_TYPE time course ST:STUDY_SUMMARY Day 0, 3, 5 and 7 after estrus ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY P. J. Hansen ST:LAST_NAME Moss ST:FIRST_NAME James ST:ADDRESS 2250 SW Shealy Dr., Gainesville FL 32611 ST:EMAIL dushka@ufl.edu ST:PHONE (352) 339-2237 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 15 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Bos taurus SU:TAXONOMY_ID 9913 SU:GENOTYPE_STRAIN Holstein SU:AGE_OR_AGE_RANGE Adult SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER University of Florida SU:ANIMAL_HOUSING Pasture SU:ANIMAL_LIGHT_CYCLE Natural SU:ANIMAL_FEED Pasture SU:ANIMAL_WATER Ad Lib SU:ANIMAL_INCLUSION_CRITERIA Cyclic #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Cow_8404 PJH_001 Days after ovulation:D0 SUBJECT_SAMPLE_FACTORS Cow_8419 PJH_002 Days after ovulation:D0 SUBJECT_SAMPLE_FACTORS Cow_8471 PJH_003 Days after ovulation:D0 SUBJECT_SAMPLE_FACTORS Cow_8483 PJH_004 Days after ovulation:D0 SUBJECT_SAMPLE_FACTORS Cow_6339 PJH_005 Days after ovulation:D3 SUBJECT_SAMPLE_FACTORS Cow_7683 PJH_006 Days after ovulation:D3 SUBJECT_SAMPLE_FACTORS Cow_8195 PJH_007 Days after ovulation:D3 SUBJECT_SAMPLE_FACTORS Cow_8539 PJH_008 Days after ovulation:D3 SUBJECT_SAMPLE_FACTORS Cow_6391 PJH_009 Days after ovulation:D5 SUBJECT_SAMPLE_FACTORS Cow_8002 PJH_010 Days after ovulation:D5 SUBJECT_SAMPLE_FACTORS Cow_8041 PJH_011 Days after ovulation:D5 SUBJECT_SAMPLE_FACTORS Cow_7106 PJH_012 Days after ovulation:D7 SUBJECT_SAMPLE_FACTORS Cow_7699 PJH_013 Days after ovulation:D7 SUBJECT_SAMPLE_FACTORS Cow_8423 PJH_014 Days after ovulation:D7 SUBJECT_SAMPLE_FACTORS Cow_8669 PJH_015 Days after ovulation:D7 #COLLECTION CO:COLLECTION_SUMMARY Recover uterus at slaughter; flush uterine lumen with 30 ml DPBS CO:SAMPLE_TYPE Uterine fluid CO:COLLECTION_METHOD Flush CO:VOLUMEORAMOUNT_COLLECTED 30 ml CO:STORAGE_CONDITIONS -20 C #TREATMENT TR:TREATMENT_SUMMARY Uterine flushings collected at Day 0, 3, 5 and 7 after estrus #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol_plasma.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Scientific-Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol_plasma.pdf CH:CHROMATOGRAPHY_COMMENTS Ensure that Column is an ACE Excel 2 C18-PFP with dimensions of 100 x 2.1mm, 2.0 CH:CHROMATOGRAPHY_COMMENTS μm with a Halo C18-PFP guard attached #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol_plasma.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples PJH_001 PJH_002 PJH_003 PJH_004 PJH_005 PJH_006 PJH_007 PJH_008 PJH_009 PJH_010 PJH_011 PJH_012 PJH_013 PJH_014 PJH_015 Factors Days after ovulation:D0 Days after ovulation:D0 Days after ovulation:D0 Days after ovulation:D0 Days after ovulation:D3 Days after ovulation:D3 Days after ovulation:D3 Days after ovulation:D3 Days after ovulation:D5 Days after ovulation:D5 Days after ovulation:D5 Days after ovulation:D7 Days after ovulation:D7 Days after ovulation:D7 Days after ovulation:D7 (R)-MALATE 105000.00 318000.00 92800.00 105000.00 96300.00 42500.00 73300.00 67300.00 167000.00 70200.00 70500.00 81300.00 62300.00 141000.00 199000.00 2',4'-DIHYDROXYACETOPHENONE 302000.00 331000.00 302000.00 282000.00 277000.00 280000.00 295000.00 276000.00 296000.00 289000.00 285000.00 301000.00 308000.00 285000.00 276000.00 2-Hydroxyphenylalanine 3600000.00 1840000.00 3710000.00 3070000.00 2090000.00 1960000.00 1540000.00 2060000.00 4860000.00 1860000.00 1730000.00 5260000.00 5300000.00 10300000.00 4500000.00 3,4-DIHYDROXY-L-PHENYLALANINE 18300.00 113000.00 3500.00 4250.00 2800.00 3490.00 2720.00 3180.00 122000.00 3880.00 3840.00 4920.00 3730.00 5580.00 3290.00 3,4-Dimethylbenzoic acid 600000.00 524000.00 531000.00 571000.00 559000.00 533000.00 567000.00 549000.00 556000.00 531000.00 540000.00 563000.00 532000.00 584000.00 550000.00 3,5-Di-tert-butylbenzaldehyde 699000.00 605000.00 582000.00 664000.00 606000.00 609000.00 735000.00 666000.00 630000.00 597000.00 644000.00 723000.00 678000.00 682000.00 578000.00 3-AMINO-4-HYDROXYBENZOIC ACID 60100.00 171000.00 36500.00 26900.00 30000.00 36500.00 27300.00 44700.00 248000.00 44100.00 29600.00 50200.00 32600.00 50600.00 48000.00 3-UREIDOPROPIONATE 5760000.00 6290000.00 393000.00 358000.00 483000.00 176000.00 298000.00 300000.00 9760000.00 397000.00 337000.00 311000.00 219000.00 465000.00 433000.00 4-ACETAMIDOBUTANOATE 206000.00 1190000.00 12700.00 17800.00 10900.00 9060.00 12000.00 12400.00 1740000.00 33200.00 30300.00 10500.00 10300.00 12900.00 12600.00 4-AMINOBUTANOATE (GABA) 888000.00 952000.00 438000.00 520000.00 611000.00 348000.00 394000.00 383000.00 1310000.00 485000.00 487000.00 683000.00 588000.00 784000.00 813000.00 4-GUANIDINOBUTANOATE 493000.00 2020000.00 62700.00 86400.00 200000.00 174000.00 46200.00 84600.00 2460000.00 69200.00 115000.00 85200.00 61100.00 67000.00 53500.00 4-QUINOLINECARBOXYLIC ACID 9680.00 71600.00 3550.00 2790.00 3050.00 2780.00 2980.00 3350.00 121000.00 3220.00 2970.00 2970.00 2950.00 3900.00 2530.00 5,6-DIHYDROURACIL 2350000.00 2650000.00 1400000.00 611000.00 366000.00 175000.00 313000.00 300000.00 3930000.00 252000.00 224000.00 955000.00 555000.00 440000.00 541000.00 5-AMINOLEVULINIC ACID 1920000.00 646000.00 542000.00 162000.00 319000.00 546000.00 117000.00 575000.00 2460000.00 588000.00 440000.00 453000.00 500000.00 527000.00 858000.00 5-Hydroxymethyl-2-furaldehyde 206000.00 1220000.00 200000.00 153000.00 177000.00 152000.00 271000.00 144000.00 3720000.00 141000.00 130000.00 143000.00 112000.00 160000.00 167000.00 5-OXO-L-PROLINE 5060000.00 4350000.00 1420000.00 3500000.00 3400000.00 1820000.00 958000.00 1490000.00 4820000.00 2050000.00 1670000.00 1290000.00 2030000.00 1900000.00 1700000.00 6C-SUGAR ALCOHOL 173000.00 504000.00 2400000.00 766000.00 471000.00 466000.00 192000.00 482000.00 292000.00 94100.00 206000.00 52900.00 111000.00 53800.00 46400.00 ADENINE 3440000.00 553000.00 170000.00 113000.00 171000.00 120000.00 71700.00 83000.00 1100000.00 96600.00 145000.00 164000.00 201000.00 260000.00 148000.00 ADENOSINE 2240.00 13100.00 46500.00 104000.00 143000.00 110000.00 80500.00 77400.00 9640.00 44600.00 121000.00 33200.00 41000.00 64600.00 199000.00 ALLANTOIN 38500000.00 152000000.00 1160000.00 1390000.00 471000.00 488000.00 853000.00 1200000.00 156000000.00 2170000.00 4560000.00 494000.00 418000.00 305000.00 1580000.00 Allopurinol 453000.00 455000.00 81800.00 36100.00 38500.00 76900.00 52400.00 74300.00 684000.00 32000.00 84000.00 31700.00 42300.00 56400.00 79400.00 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 1150000.00 3220000.00 146000.00 275000.00 158000.00 138000.00 169000.00 230000.00 4060000.00 458000.00 458000.00 100000.00 115000.00 131000.00 320000.00 Anthranilate 455000.00 9440000.00 49600.00 62200.00 43800.00 41700.00 88200.00 45600.00 12200000.00 42000.00 65400.00 48200.00 49100.00 36400.00 32400.00 ANTHRANILATE-Water 50100.00 474000.00 47200.00 92100.00 73500.00 85300.00 88200.00 48600.00 327000.00 30600.00 46000.00 72600.00 71400.00 83000.00 52000.00 ASPARTATE 1780000.00 847000.00 417000.00 263000.00 276000.00 811000.00 180000.00 572000.00 1710000.00 1150000.00 612000.00 1210000.00 734000.00 1470000.00 1960000.00 BETAINE 46500000.00 61000000.00 36500000.00 33700000.00 30300000.00 15600000.00 27700000.00 24900000.00 140000000.00 27500000.00 33500000.00 23200000.00 20800000.00 24800000.00 27400000.00 Bis(2-ethylhexyl) phthalate 625000.00 595000.00 563000.00 641000.00 596000.00 602000.00 598000.00 599000.00 635000.00 597000.00 590000.00 610000.00 633000.00 611000.00 562000.00 BOC-D-Phenylalanine 117000000.00 114000000.00 113000000.00 120000000.00 114000000.00 113000000.00 122000000.00 112000000.00 119000000.00 118000000.00 120000000.00 116000000.00 114000000.00 112000000.00 111000000.00 BOC-L-Tyrosine 109000000.00 107000000.00 104000000.00 112000000.00 107000000.00 109000000.00 107000000.00 109000000.00 111000000.00 110000000.00 112000000.00 114000000.00 103000000.00 111000000.00 106000000.00 Caffeine-D3 31600000.00 31000000.00 29300000.00 29100000.00 28700000.00 29100000.00 31100000.00 28600000.00 33000000.00 27900000.00 28900000.00 29500000.00 28200000.00 27700000.00 28600000.00 Choline 89200000.00 91300000.00 77800000.00 69600000.00 30700000.00 24500000.00 40700000.00 29900000.00 113000000.00 29000000.00 34700000.00 53900000.00 56900000.00 67100000.00 61600000.00 CITRATE 379000.00 906000.00 112000.00 59000.00 82600.00 113000.00 31200.00 139000.00 2290000.00 104000.00 93100.00 60200.00 45000.00 45900.00 84700.00 CREATINE 105000000.00 107000000.00 29900000.00 50500000.00 44900000.00 22500000.00 25300000.00 31300000.00 873000000.00 49600000.00 61400000.00 49400000.00 44100000.00 50200000.00 57600000.00 Creatine-D3 20900000.00 21300000.00 22800000.00 22600000.00 22800000.00 24900000.00 25400000.00 24000000.00 15000000.00 23400000.00 21600000.00 23400000.00 22900000.00 21800000.00 23000000.00 CREATININE 305000000.00 1340000000.00 14800000.00 21700000.00 9290000.00 5870000.00 7230000.00 16300000.00 1480000000.00 28600000.00 62000000.00 8270000.00 5710000.00 5320000.00 16500000.00 CYTIDINE 100000.00 504000.00 404000.00 422000.00 308000.00 351000.00 260000.00 370000.00 532000.00 480000.00 636000.00 360000.00 425000.00 461000.00 470000.00 DEOXYCARNITINE 4410000.00 1600000.00 3600000.00 1210000.00 1330000.00 547000.00 2740000.00 867000.00 4660000.00 931000.00 953000.00 512000.00 497000.00 949000.00 644000.00 Dibutyl phthalate 2170000.00 2070000.00 2010000.00 2220000.00 2100000.00 2020000.00 1950000.00 2170000.00 2240000.00 2200000.00 2220000.00 2160000.00 2150000.00 2080000.00 2160000.00 DIETHANOLAMINE 355000.00 4620000.00 458000.00 576000.00 793000.00 639000.00 415000.00 606000.00 4690000.00 376000.00 650000.00 427000.00 887000.00 759000.00 498000.00 Diphenylamine 110000.00 109000.00 105000.00 122000.00 108000.00 99500.00 116000.00 112000.00 115000.00 108000.00 101000.00 112000.00 104000.00 107000.00 97700.00 Dipropylene glycol 358000.00 553000.00 497000.00 361000.00 391000.00 431000.00 486000.00 370000.00 444000.00 361000.00 382000.00 351000.00 393000.00 305000.00 376000.00 Dipropyleneglycol dibenzoate 98800.00 98000.00 92700.00 96800.00 102000.00 102000.00 102000.00 106000.00 97700.00 112000.00 101000.00 99100.00 109000.00 105000.00 101000.00 D-Ribose_R1 335000.00 564000.00 329000.00 413000.00 296000.00 317000.00 189000.00 230000.00 541000.00 480000.00 367000.00 901000.00 1350000.00 1230000.00 1170000.00 D-Ribose_R2 216000.00 154000.00 139000.00 162000.00 138000.00 112000.00 85700.00 100000.00 170000.00 166000.00 145000.00 325000.00 437000.00 479000.00 406000.00 Galaxolidone 112000.00 121000.00 120000.00 128000.00 119000.00 117000.00 123000.00 119000.00 124000.00 130000.00 116000.00 120000.00 112000.00 119000.00 106000.00 GLUCOSAMINE/MANNOSAMINE 88600.00 58500.00 62300.00 39800.00 48900.00 89000.00 22700.00 52500.00 137000.00 61700.00 64300.00 25600.00 30000.00 31700.00 82400.00 Glutathione Disulfide 2300.00 20100.00 67700.00 99300.00 131000.00 93100.00 133000.00 100000.00 11500.00 363000.00 386000.00 2100.00 27600.00 12600.00 GLYCEROL 308000.00 443000.00 1340000.00 1390000.00 746000.00 313000.00 669000.00 534000.00 569000.00 295000.00 466000.00 819000.00 692000.00 828000.00 526000.00 GLYCINE 402000.00 139000.00 116000.00 90000.00 69900.00 94900.00 73000.00 98000.00 561000.00 112000.00 123000.00 401000.00 250000.00 450000.00 611000.00 GUANIDINOACETATE 5190000.00 24500000.00 217000.00 419000.00 160000.00 172000.00 238000.00 180000.00 41800000.00 362000.00 530000.00 266000.00 162000.00 229000.00 500000.00 GUANINE 17300.00 208000.00 74900.00 114000.00 240000.00 141000.00 21800.00 53000.00 159000.00 91700.00 175000.00 150000.00 175000.00 303000.00 282000.00 HEXOSE-DISACCHARIDE 282000.00 7820000.00 38600.00 209000.00 344000.00 117000.00 487000.00 61800.00 11000000.00 318000.00 112000.00 58900.00 114000.00 190000.00 97100.00 Hippuric Acid 349000000.00 1440000000.00 2570000.00 6760000.00 1240000.00 1100000.00 2180000.00 4550000.00 942000000.00 11500000.00 31700000.00 1050000.00 988000.00 1080000.00 5580000.00 Hydroxyhippuric acid 3090000.00 2870000.00 110000.00 326000.00 65300.00 18600.00 113000.00 234000.00 2710000.00 485000.00 1230000.00 22800.00 17400.00 13300.00 248000.00 HYPOXANTHINE 239000.00 3430000.00 3280000.00 5100000.00 5130000.00 967000.00 1500000.00 2990000.00 2810000.00 5040000.00 3260000.00 12100000.00 12000000.00 14300000.00 13100000.00 Isobutyrylcarnitine 2850000.00 3040000.00 5320000.00 2760000.00 569000.00 441000.00 5310000.00 1930000.00 2080000.00 506000.00 1030000.00 171000.00 93100.00 105000.00 313000.00 Isocytosine_R1 86500.00 402000.00 300000.00 312000.00 226000.00 253000.00 208000.00 262000.00 391000.00 353000.00 485000.00 252000.00 311000.00 331000.00 359000.00 Isocytosine_R2 113000.00 323000.00 33200.00 31000.00 29500.00 141000.00 33500.00 49400.00 207000.00 32500.00 97100.00 27300.00 29100.00 25000.00 24200.00 Isovalerylcarnitine 187000.00 119000.00 243000.00 125000.00 64500.00 37200.00 190000.00 79100.00 245000.00 43200.00 50000.00 25700.00 26700.00 28800.00 43300.00 Kynurenic Acid 195000.00 1640000.00 4330.00 4940.00 6890.00 3650.00 4230.00 3900.00 1760000.00 4560.00 15200.00 4390.00 3780.00 4740.00 3760.00 L-CARNITINE 16400000.00 2970000.00 32000000.00 10100000.00 9370000.00 5140000.00 16100000.00 7180000.00 11900000.00 5910000.00 5520000.00 4230000.00 2260000.00 3180000.00 4670000.00 Leu Pro 996000.00 190000.00 494000.00 334000.00 380000.00 245000.00 84600.00 151000.00 261000.00 119000.00 38800.00 948000.00 923000.00 1580000.00 526000.00 LEUCINE_R1 28500000.00 9840000.00 45000000.00 37200000.00 25400000.00 30100000.00 19800000.00 24100000.00 41000000.00 20200000.00 22900000.00 49000000.00 47600000.00 88200000.00 51300000.00 LEUCINE_R2 17600000.00 5180000.00 7680000.00 9650000.00 8650000.00 4150000.00 3840000.00 4380000.00 21000000.00 5200000.00 4820000.00 20000000.00 48400000.00 88300000.00 12600000.00 L-GLUTAMINE 8300000.00 3410000.00 15300000.00 2330000.00 2460000.00 13800000.00 1680000.00 13600000.00 9770000.00 19500000.00 16500000.00 20300000.00 20700000.00 26900000.00 22400000.00 L-KYNURENINE 71600.00 237000.00 98500.00 124000.00 94300.00 70200.00 97900.00 97100.00 578000.00 133000.00 151000.00 87800.00 62600.00 65000.00 40600.00 L-Leucine 13C6 37300000.00 34400000.00 38100000.00 39400000.00 38200000.00 37200000.00 37900000.00 36500000.00 37600000.00 37300000.00 37600000.00 37600000.00 37000000.00 36900000.00 39300000.00 L-Leucine-D10 18500000.00 17700000.00 18900000.00 18400000.00 19000000.00 18400000.00 18400000.00 18200000.00 17900000.00 18400000.00 17800000.00 19200000.00 18300000.00 18800000.00 19800000.00 L-METHIONINE 339000.00 4510000.00 104000.00 45000.00 21700.00 14700.00 55300.00 45500.00 3620000.00 36000.00 86400.00 21600.00 21300.00 46600.00 24000.00 L-Phenylalanine 13C6 43900000.00 41300000.00 42700000.00 45100000.00 40300000.00 40200000.00 44600000.00 42600000.00 42100000.00 40900000.00 41500000.00 44900000.00 41300000.00 41500000.00 44700000.00 L-PROLINE 56700000.00 18700000.00 20500000.00 13000000.00 9110000.00 6040000.00 7190000.00 6450000.00 43500000.00 8500000.00 9970000.00 23300000.00 23200000.00 40900000.00 22600000.00 L-Tryptophan 13C11 276000000.00 276000000.00 227000000.00 219000000.00 204000000.00 238000000.00 194000000.00 226000000.00 302000000.00 262000000.00 236000000.00 253000000.00 234000000.00 228000000.00 241000000.00 L-Tyrosine 13C6 11300000.00 10500000.00 11000000.00 11700000.00 10600000.00 10400000.00 11500000.00 11300000.00 10800000.00 10900000.00 10600000.00 11600000.00 11100000.00 11200000.00 11300000.00 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 34900000.00 62400000.00 26000000.00 29600000.00 30300000.00 21900000.00 27700000.00 24700000.00 74500000.00 27400000.00 33500000.00 47900000.00 40700000.00 80700000.00 43100000.00 Methionine Sulfoxide 2620000.00 892000.00 3640000.00 2640000.00 1900000.00 2310000.00 924000.00 1730000.00 2530000.00 1850000.00 1740000.00 6430000.00 6170000.00 13200000.00 6200000.00 Monobutyl phthalate 723000.00 700000.00 709000.00 698000.00 705000.00 673000.00 740000.00 661000.00 694000.00 712000.00 729000.00 748000.00 633000.00 699000.00 672000.00 N(PAI)-METHYL-L-HISTIDINE 1760000.00 30600000.00 1580000.00 1270000.00 727000.00 498000.00 743000.00 770000.00 44400000.00 1170000.00 2790000.00 931000.00 897000.00 477000.00 722000.00 N6-(DELTA2-ISOPENTENYL)-ADENINE 198000.00 344000.00 288000.00 487000.00 541000.00 239000.00 335000.00 246000.00 233000.00 252000.00 267000.00 210000.00 216000.00 193000.00 209000.00 N-ACETYL-L-ASPARTIC ACID 129000.00 1550000.00 24500.00 30700.00 28700.00 21700.00 23400.00 33600.00 2210000.00 84000.00 50800.00 24100.00 23300.00 16700.00 66300.00 N-ACETYLPUTRESCINE 734000.00 4970000.00 49600.00 52200.00 40000.00 15700.00 43900.00 21500.00 6110000.00 41500.00 79400.00 143000.00 177000.00 307000.00 229000.00 N-ALPHA-ACETYL-L-LYSINE 156000.00 592000.00 77600.00 49900.00 28000.00 21900.00 24700.00 43600.00 1270000.00 34200.00 57900.00 27200.00 29700.00 39200.00 38800.00 N-BOC-L-Aspartic Acid 37300000.00 38000000.00 39300000.00 37600000.00 39100000.00 40200000.00 39200000.00 38300000.00 37000000.00 38800000.00 40100000.00 38600000.00 38100000.00 37300000.00 39000000.00 N-BOC-L-tert-Leucine 15600000.00 16200000.00 12600000.00 13600000.00 11600000.00 13700000.00 15400000.00 11900000.00 15500000.00 13400000.00 14000000.00 14100000.00 13200000.00 11500000.00 13500000.00 N-BOC-L-Tryptophan_R1 30900000.00 36000000.00 34800000.00 34800000.00 33500000.00 35500000.00 34400000.00 33800000.00 34200000.00 35200000.00 36300000.00 34100000.00 36300000.00 33900000.00 35700000.00 N-BOC-L-Tryptophan_R2 4400000.00 4790000.00 4780000.00 5450000.00 4350000.00 4730000.00 4860000.00 4470000.00 4930000.00 4350000.00 4940000.00 5250000.00 4660000.00 4670000.00 4650000.00 N-Butylbenzenesulfonamide 193000.00 193000.00 172000.00 214000.00 175000.00 177000.00 187000.00 178000.00 195000.00 187000.00 187000.00 197000.00 183000.00 194000.00 179000.00 NICOTINAMIDE 3710000.00 4090000.00 3440000.00 4450000.00 2090000.00 1180000.00 3770000.00 2400000.00 8330000.00 1060000.00 1360000.00 2870000.00 2930000.00 2770000.00 2670000.00 N-METHYL-D-ASPARTIC ACID 31800000.00 15400000.00 12000000.00 12200000.00 11900000.00 10100000.00 7910000.00 13800000.00 20400000.00 24700000.00 24400000.00 21700000.00 13300000.00 26300000.00 36200000.00 NORADRENALINE 32300.00 65800.00 31000.00 23900.00 21600.00 19600.00 20100.00 22300.00 58900.00 25000.00 24300.00 22100.00 105000.00 51800.00 47200.00 Orthophosphate 36500000.00 19200000.00 33100000.00 20300000.00 22800000.00 53000000.00 23300000.00 46900000.00 31900000.00 50500000.00 39000000.00 51700000.00 44200000.00 52300000.00 50700000.00 Pantothenic Acid 1080000.00 6360000.00 151000.00 127000.00 116000.00 73400.00 91900.00 92100.00 6960000.00 190000.00 319000.00 350000.00 253000.00 401000.00 338000.00 PEG n5 615000.00 2000000.00 755000.00 1080000.00 1520000.00 915000.00 832000.00 793000.00 1730000.00 837000.00 1820000.00 2940000.00 2200000.00 6230000.00 862000.00 PHENETHYLAMINE 2280000.00 2600000.00 3330000.00 5610000.00 4820000.00 5230000.00 4400000.00 4690000.00 2320000.00 5070000.00 5120000.00 5420000.00 4420000.00 5580000.00 4910000.00 Phenylalanine 22900000.00 9200000.00 26700000.00 23100000.00 13300000.00 16700000.00 15100000.00 16400000.00 26200000.00 10800000.00 13000000.00 30500000.00 26700000.00 49500000.00 28200000.00 PIPECOLATE/L-PIPECOLIC ACID 443000.00 1370000.00 243000.00 228000.00 216000.00 192000.00 160000.00 164000.00 2650000.00 161000.00 276000.00 157000.00 177000.00 156000.00 235000.00 Proprionylcarnitine 1680000.00 663000.00 1690000.00 806000.00 789000.00 235000.00 1510000.00 679000.00 1060000.00 266000.00 254000.00 92000.00 85500.00 98600.00 131000.00 PYRIDINE-2,3-DICARBOXYLATE 105000.00 288000.00 16300.00 10400.00 9710.00 8280.00 8140.00 8610.00 258000.00 9550.00 17600.00 8800.00 13000.00 13400.00 9740.00 Stachydrine 296000.00 213000.00 35300.00 60300.00 30200.00 28200.00 40200.00 27000.00 1540000.00 27200.00 56400.00 28300.00 26800.00 47300.00 26100.00 SUCCINATE 1850000.00 178000.00 104000.00 130000.00 117000.00 55700.00 75000.00 64900.00 1410000.00 64100.00 61500.00 81300.00 86700.00 107000.00 95400.00 Sulcatol 149000.00 130000.00 127000.00 156000.00 124000.00 132000.00 144000.00 136000.00 134000.00 130000.00 134000.00 150000.00 133000.00 140000.00 138000.00 TAURINE 4630000.00 1660000.00 571000.00 441000.00 567000.00 434000.00 258000.00 841000.00 12500000.00 829000.00 783000.00 2830000.00 2120000.00 3830000.00 4430000.00 Tetrahydrothiophene-1-oxide 1010000.00 1070000.00 1040000.00 1140000.00 1190000.00 1040000.00 1160000.00 1090000.00 1090000.00 1060000.00 1050000.00 1170000.00 1060000.00 1060000.00 1120000.00 THREONINE/HOMOSERINE 171000.00 960000.00 1210000.00 730000.00 544000.00 1810000.00 309000.00 1060000.00 774000.00 1330000.00 999000.00 3310000.00 2280000.00 5080000.00 3870000.00 TRANS-CINNAMATE 664000.00 708000.00 667000.00 674000.00 659000.00 684000.00 659000.00 660000.00 676000.00 648000.00 646000.00 640000.00 669000.00 626000.00 658000.00 Triethyl phosphate 853000.00 752000.00 874000.00 708000.00 880000.00 855000.00 607000.00 722000.00 628000.00 673000.00 793000.00 625000.00 725000.00 662000.00 742000.00 Tryptophan 7750000.00 3890000.00 5850000.00 3730000.00 2780000.00 2200000.00 2110000.00 2450000.00 7630000.00 2590000.00 2340000.00 5670000.00 5030000.00 8480000.00 3990000.00 Tryptophan-2,3,3-D3 132000000.00 129000000.00 110000000.00 107000000.00 93800000.00 111000000.00 94400000.00 105000000.00 146000000.00 124000000.00 111000000.00 120000000.00 107000000.00 111000000.00 116000000.00 URACIL 5840000.00 1750000.00 2000000.00 2120000.00 292000.00 160000.00 699000.00 296000.00 2910000.00 204000.00 249000.00 791000.00 699000.00 937000.00 1360000.00 URATE 11800000.00 18000000.00 1300000.00 1360000.00 1010000.00 382000.00 627000.00 521000.00 28200000.00 891000.00 1680000.00 1030000.00 950000.00 1150000.00 675000.00 URIDINE 9020.00 77500.00 75200.00 95600.00 54100.00 53100.00 48500.00 61500.00 26400.00 109000.00 127000.00 91300.00 127000.00 189000.00 135000.00 UROCANATE 228000.00 1710000.00 202000.00 1170000.00 729000.00 405000.00 182000.00 293000.00 2000000.00 407000.00 265000.00 176000.00 613000.00 331000.00 258000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum (R)-MALATE 0.98 92824 157.0118 2',4'-DIHYDROXYACETOPHENONE 9.01 6990 153.0548 2-Hydroxyphenylalanine 3.33 6950574 182.0809 3,4-DIHYDROXY-L-PHENYLALANINE 2.56 6047 198.0741 3,4-Dimethylbenzoic acid 8.53 11897 151.0753 3,5-Di-tert-butylbenzaldehyde 14.28 6440942 219.1742 3-AMINO-4-HYDROXYBENZOIC ACID 1.81 65083 154.0491 3-UREIDOPROPIONATE 1.15 111 133.0607 4-ACETAMIDOBUTANOATE 3.35 18189 168.0635 4-AMINOBUTANOATE (GABA) 0.84 119 104.0707 4-GUANIDINOBUTANOATE 1.56 500 146.0925 4-QUINOLINECARBOXYLIC ACID 3.63 10243 196.0388 5,6-DIHYDROURACIL 1.23 649 115.0504 5-AMINOLEVULINIC ACID 0.77 137 132.0661 5-Hydroxymethyl-2-furaldehyde 0.83 237332 127.0388 5-OXO-L-PROLINE 1.72 7405 130.0501 6C-SUGAR ALCOHOL 0.71 205.0681 ADENINE 1.40 190 136.0618 ADENOSINE 5.57 60961 268.1038 ALLANTOIN 0.79 204 159.0513 Allopurinol 6.07 2094 137.0458 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.89 162.0760 Anthranilate 8.35 227 120.0444 ANTHRANILATE-Water 7.74 120.0444 ASPARTATE 0.72 5960 134.0449 BETAINE 0.80 247 118.0863 Bis(2-ethylhexyl) phthalate 16.57 8343 391.2847 BOC-D-Phenylalanine 11.41 637610 166.0862 BOC-L-Tyrosine 10.00 117439 182.0809 Caffeine-D3 7.89 13001298 198.1059 Choline 0.84 305 104.1069 CITRATE 1.80 311 215.0162 CREATINE 0.89 586 132.0767 Creatine-D3 0.88 135.0954 CREATININE 0.91 588 114.0664 CYTIDINE 1.52 6175 244.0930 DEOXYCARNITINE 1.23 725 146.1176 Dibutyl phthalate 14.66 3026 279.1592 DIETHANOLAMINE 0.74 8113 106.0862 Diphenylamine 13.67 11487 170.0963 Dipropylene glycol 6.55 6510 157.0837 Dipropyleneglycol dibenzoate 14.58 89272 343.1544 D-Ribose_R1 0.77 10975657 173.0415 D-Ribose_R2 0.88 10975657 173.0420 Galaxolidone 14.52 69131857 273.1848 GLUCOSAMINE/MANNOSAMINE 0.74 180.0862 Glutathione Disulfide 3.80 65359 307.0822 GLYCEROL 0.76 753 115.0384 GLYCINE 0.72 750 76.0393 GUANIDINOACETATE 0.77 763 118.0614 GUANINE 1.46 764 152.0561 HEXOSE-DISACCHARIDE 0.83 365.1046 Hippuric Acid 7.91 464 180.0666 Hydroxyhippuric acid 7.92 10253 196.0394 HYPOXANTHINE 1.92 790 137.0458 Isobutyrylcarnitine 7.42 10177002 232.1536 Isocytosine_R1 1.52 66950 112.0506 Isocytosine_R2 1.90 66950 112.0506 Isovalerylcarnitine 8.11 169235 246.1697 Kynurenic Acid 7.75 3845 190.0495 L-CARNITINE 0.94 10917 162.1126 Leu Pro 7.33 229.1548 LEUCINE_R1 2.51 857 132.1019 LEUCINE_R2 2.24 857 132.1019 L-GLUTAMINE 0.71 5961 147.0763 L-KYNURENINE 6.50 161166 209.0917 L-Leucine 13C6 2.52 138.1219 L-Leucine-D10 2.48 16213587 142.1647 L-METHIONINE 1.62 6137 150.0578 L-Phenylalanine 13C6 6.26 172.1061 L-PROLINE 0.83 145742 116.0707 L-Tryptophan 13C11 7.65 216.1340 L-Tyrosine 13C6 3.33 188.1011 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 0.98 118.0863 Methionine Sulfoxide 0.76 847 166.0532 Monobutyl phthalate 12.40 8575 223.0963 N(PAI)-METHYL-L-HISTIDINE 0.71 64969 170.0922 N6-(DELTA2-ISOPENTENYL)-ADENINE 7.82 92180 204.1229 N-ACETYL-L-ASPARTIC ACID 1.43 65065 176.0555 N-ACETYLPUTRESCINE 1.10 122356 131.1180 N-ALPHA-ACETYL-L-LYSINE 1.21 92907 189.1232 N-BOC-L-Aspartic Acid 8.50 99718 134.0449 N-BOC-L-tert-Leucine 10.87 2734668 132.1019 N-BOC-L-Tryptophan_R1 11.44 205.0973 N-BOC-L-Tryptophan_R2 11.44 327.1306 N-Butylbenzenesulfonamide 11.88 19241 214.0896 NICOTINAMIDE 1.53 936 123.0553 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0604 NORADRENALINE 1.27 439260 170.0797 Orthophosphate 0.71 1061 98.9843 Pantothenic Acid 6.61 6613 220.1175 PEG n5 7.06 62551 261.1300 PHENETHYLAMINE 6.91 1001 122.0963 Phenylalanine 6.26 6140 166.0862 PIPECOLATE/L-PIPECOLIC ACID 1.11 439227 130.0862 Proprionylcarnitine 6.77 107738 218.1385 PYRIDINE-2,3-DICARBOXYLATE 1.66 1066 168.0278 Stachydrine 1.24 115244 144.1017 SUCCINATE 2.20 1110 141.0144 Sulcatol 8.98 20745 129.1274 TAURINE 0.71 1123 126.0218 Tetrahydrothiophene-1-oxide 2.19 1128 105.0368 THREONINE/HOMOSERINE 0.74 120.0656 TRANS-CINNAMATE 9.76 444539 149.0596 Triethyl phosphate 9.33 6535 183.0778 Tryptophan 7.65 6305 205.0974 Tryptophan-2,3,3-D3 7.65 208.1155 URACIL 1.31 1174 113.0347 URATE 1.73 1175 169.0358 URIDINE 2.67 6029 267.0585 UROCANATE 1.95 736715 139.0504 METABOLITES_END #END