#METABOLOMICS WORKBENCH cmartias_20210926_231430 DATATRACK_ID:2865 STUDY_ID:ST001973 ANALYSIS_ID:AN003221 PROJECT_ID:000000 VERSION 1 CREATED_ON October 25, 2021, 12:04 pm #PROJECT PR:PROJECT_TITLE Analytical methodology for a metabolome atlas of goat’s plas-ma, milk and PR:PROJECT_TITLE feces using 1H-NMR and UHPLC-HRMS PR:PROJECT_SUMMARY Metabolomics has been increasingly used in animal and food sciences. Animal PR:PROJECT_SUMMARY health is one of the most important factors that can also alter animal integrity PR:PROJECT_SUMMARY and welfare. Some studies have already investigated the link between health and PR:PROJECT_SUMMARY metabolic profile of dairy animals. These studies in metabolomics often consider PR:PROJECT_SUMMARY a single type of sample using a single analytical platform (Nuclear Magnetic PR:PROJECT_SUMMARY Resonance or Mass Spectrometry). Only few studies with multi-platform approaches PR:PROJECT_SUMMARY are also used with a single or a multi type of sample, but they mainly consider PR:PROJECT_SUMMARY dairy cows metabolome although dairy goats present similar diseases, that it PR:PROJECT_SUMMARY could be interesting to detect early to preserve animal health and milk PR:PROJECT_SUMMARY production. This study aims to create a metabolic atlas of goat plasma, milk, PR:PROJECT_SUMMARY and feces, based on healthy animals. Our study describes a Standard Operating PR:PROJECT_SUMMARY Procedure for three goat matrices: blood plasma, milk, and feces using multiple PR:PROJECT_SUMMARY platforms (NMR (1H), UHPLC (RP)-MS and UHPLC (HILIC)-MS) that follows a unique PR:PROJECT_SUMMARY sample preparation procedure for each sample type to be analyzed on PR:PROJECT_SUMMARY multi-platforms basis. Our method was evaluated for its robustness and allowed a PR:PROJECT_SUMMARY better characterization of goat metabolic profile in healthy conditions. PR:INSTITUTE INSERM PR:DEPARTMENT INSERM PR:LAST_NAME Martias PR:FIRST_NAME Cecile PR:ADDRESS 10 Boulevard tonnelé, Indre et Loire, 37000, France PR:EMAIL cecile.martias@univ-tours.fr PR:PHONE 0247366351 #STUDY ST:STUDY_TITLE Analytical methodology for a metabolome atlas of goat’s plasma, milk and feces ST:STUDY_TITLE using 1H-NMR and UHPLC-HRMS:MS/feces ST:STUDY_SUMMARY Metabolomics has been increasingly used in animal and food sciences. Animal ST:STUDY_SUMMARY health is one of the most important factors that can also alter animal integrity ST:STUDY_SUMMARY and welfare. Some studies have already investigated the link between health and ST:STUDY_SUMMARY metabolic profile of dairy animals. These studies in metabolomics often consider ST:STUDY_SUMMARY a single type of sample using a single analytical platform (Nuclear Magnetic ST:STUDY_SUMMARY Resonance or Mass Spectrometry). Only few studies with multi-platform approaches ST:STUDY_SUMMARY are also used with a single or a multi type of sample, but they mainly consider ST:STUDY_SUMMARY dairy cows metabolome although dairy goats present similar diseases, that it ST:STUDY_SUMMARY could be interesting to detect early to preserve animal health and milk ST:STUDY_SUMMARY production. This study aims to create a metabolic atlas of goat plasma, milk, ST:STUDY_SUMMARY and feces, based on healthy animals. Our study describes a Standard Operating ST:STUDY_SUMMARY Procedure for three goat matrices: blood plasma, milk, and feces using multiple ST:STUDY_SUMMARY platforms (NMR (1H), UHPLC (RP)-MS and UHPLC (HILIC)-MS) that follows a unique ST:STUDY_SUMMARY sample preparation procedure for each sample type to be analyzed on ST:STUDY_SUMMARY multi-platforms basis. Our method was evaluated for its robustness and allowed a ST:STUDY_SUMMARY better characterization of goat metabolic profile in healthy conditions. ST:INSTITUTE INSERM ST:DEPARTMENT INSERM ST:LAST_NAME Martias ST:FIRST_NAME Cecile ST:ADDRESS 10 Boulevard tonnelé, Indre et Loire, 37000, France ST:EMAIL cecile.martias@univ-tours.fr ST:PHONE 0247366351 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Goat SU:TAXONOMY_ID 9925 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N1 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N1 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N10 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N10 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N2 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N2 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N3 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N3 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N4 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N4 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N5 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N5 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N6 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N6 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N7 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N7 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N8 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N8 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P1-N9 Protcole:P1 RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N9 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N1 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N1 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N10 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N10 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N2 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N2 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N3 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N3 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N4 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N4 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N5 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N5 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N6 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N6 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N7 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N7 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N8 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N8 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P2-N9 Protcole:P2 RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N9 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N1 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N1 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N10 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N10 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N2 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N2 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N3 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N3 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N4 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N4 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N5 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N5 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N6 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N6 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N7 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N7 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N8 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N8 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P4-N9 Protcole:P4 RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N9 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N1 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N1 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N10 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N10 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N2 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N2 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N3 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N3 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N4 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N4 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N5 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N5 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N6 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N6 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N7 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N7 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N8 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N8 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P5-N9 Protcole:P5 RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N9 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N1 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N1 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N10 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N10 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N2 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N2 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N3 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N3 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N4 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N4 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N5 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N5 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N6 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N6 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N7 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N7 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N8 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N8 SUBJECT_SAMPLE_FACTORS - Phenomet_C18_POS_F-P6-N9 Protcole:P6 RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N9 #COLLECTION CO:COLLECTION_SUMMARY Development method for the best sample preparation for goat feces CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY 5 sample preparation were tested : P1 : H2O:MEOH:CHCL3 1:1:1 , P2: ACN:H2O 1:1, TR:TREATMENT_SUMMARY P4: MeOH:H2O 1:1, MeOH:H2O:ACN 1:1:1 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Cortecs (unbonded silica 1.6µm 100 A 150x2.1mm) #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 - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS SI MS_METABOLITE_DATA_START Samples Phenomet_C18_POS_F-P1-N1 Phenomet_C18_POS_F-P1-N10 Phenomet_C18_POS_F-P1-N2 Phenomet_C18_POS_F-P1-N3 Phenomet_C18_POS_F-P1-N4 Phenomet_C18_POS_F-P1-N5 Phenomet_C18_POS_F-P1-N6 Phenomet_C18_POS_F-P1-N7 Phenomet_C18_POS_F-P1-N8 Phenomet_C18_POS_F-P1-N9 Phenomet_C18_POS_F-P2-N1 Phenomet_C18_POS_F-P2-N10 Phenomet_C18_POS_F-P2-N2 Phenomet_C18_POS_F-P2-N3 Phenomet_C18_POS_F-P2-N4 Phenomet_C18_POS_F-P2-N5 Phenomet_C18_POS_F-P2-N6 Phenomet_C18_POS_F-P2-N7 Phenomet_C18_POS_F-P2-N8 Phenomet_C18_POS_F-P2-N9 Phenomet_C18_POS_F-P4-N1 Phenomet_C18_POS_F-P4-N10 Phenomet_C18_POS_F-P4-N2 Phenomet_C18_POS_F-P4-N3 Phenomet_C18_POS_F-P4-N4 Phenomet_C18_POS_F-P4-N5 Phenomet_C18_POS_F-P4-N6 Phenomet_C18_POS_F-P4-N7 Phenomet_C18_POS_F-P4-N8 Phenomet_C18_POS_F-P4-N9 Phenomet_C18_POS_F-P5-N1 Phenomet_C18_POS_F-P5-N10 Phenomet_C18_POS_F-P5-N2 Phenomet_C18_POS_F-P5-N3 Phenomet_C18_POS_F-P5-N4 Phenomet_C18_POS_F-P5-N5 Phenomet_C18_POS_F-P5-N6 Phenomet_C18_POS_F-P5-N7 Phenomet_C18_POS_F-P5-N8 Phenomet_C18_POS_F-P5-N9 Phenomet_C18_POS_F-P6-N1 Phenomet_C18_POS_F-P6-N10 Phenomet_C18_POS_F-P6-N2 Phenomet_C18_POS_F-P6-N3 Phenomet_C18_POS_F-P6-N4 Phenomet_C18_POS_F-P6-N5 Phenomet_C18_POS_F-P6-N6 Phenomet_C18_POS_F-P6-N7 Phenomet_C18_POS_F-P6-N8 Phenomet_C18_POS_F-P6-N9 Factors Protcole:P1 Protcole:P1 Protcole:P1 Protcole:P1 Protcole:P1 Protcole:P1 Protcole:P1 Protcole:P1 Protcole:P1 Protcole:P1 Protcole:P2 Protcole:P2 Protcole:P2 Protcole:P2 Protcole:P2 Protcole:P2 Protcole:P2 Protcole:P2 Protcole:P2 Protcole:P2 Protcole:P4 Protcole:P4 Protcole:P4 Protcole:P4 Protcole:P4 Protcole:P4 Protcole:P4 Protcole:P4 Protcole:P4 Protcole:P4 Protcole:P5 Protcole:P5 Protcole:P5 Protcole:P5 Protcole:P5 Protcole:P5 Protcole:P5 Protcole:P5 Protcole:P5 Protcole:P5 Protcole:P6 Protcole:P6 Protcole:P6 Protcole:P6 Protcole:P6 Protcole:P6 Protcole:P6 Protcole:P6 Protcole:P6 Protcole:P6 2',4'-Dihydroxyacetophenone 000060612 0000531961 000062311 0000573813 0000594495 0000577474 0000628215 0000544054 0000628979 0000610917 0000600786 0000682143 0000705238 0000651821 0000650044 0000579926 0000668422 0000630493 0000704687 000068458 0000709325 0000660128 0000638981 0000665499 0000563045 0000749259 0000690167 0000718541 0000701555 0000709197 0000792571 0000721484 0000728981 0000699263 0000739084 0000730629 0000833423 0000841091 0000686362 0000819992 0000818782 0000749107 0000798931 0000739334 0000830466 0000811424 0000778337 0000802447 000077218 0000726073 2,5-Dihydroxybenzoate 0000627619 0000538101 0000627121 0000533154 0000609633 0000619511 0000650476 0000543032 0000633282 0000617165 0000601884 0000707451 000071566 0000647129 00006319 0000534427 0000619206 0000621369 0000646285 0000642736 0000735411 0000630284 0000695291 0000779205 0000614421 0000796674 0000674667 0000746461 0000725504 0000654443 0000754795 0000743973 0000681697 0000670838 0000721024 0000670755 0000751512 000080779 0000694357 0000750235 000080738 0000775919 0000751133 0000754272 0000767102 0000783971 0000809074 0000758332 0000746565 0000722147 2-Aminoisobutyric acid 714015E-06 914788E-06 114202E-05 904421E-06 104378E-05 921715E-06 748039E-06 993777E-06 869178E-06 897486E-06 756271E-06 730482E-06 727592E-06 778548E-06 799908E-06 849524E-06 729488E-06 935545E-06 660712E-06 956169E-06 789047E-06 970425E-06 793356E-06 705138E-06 117456E-05 876903E-06 827767E-06 730924E-06 728289E-06 67839E-06 114068E-05 102015E-05 13035E-05 140458E-05 944777E-06 899604E-06 122456E-05 969507E-06 812304E-06 106668E-05 958245E-06 926258E-06 11627E-05 103165E-05 912533E-06 79937E-06 90447E-06 100027E-05 966058E-06 932268E-06 2-Deoxy-D-Glucose 955692E-05 886048E-05 0000101296 0000131801 994659E-05 0000108169 0000130573 863184E-05 989736E-05 0000103654 709887E-05 636156E-05 594681E-05 512958E-05 61885E-05 866178E-05 922588E-05 648119E-05 842039E-05 633539E-05 807506E-05 838059E-05 868988E-05 91584E-05 810316E-05 758827E-05 837333E-05 914388E-05 810787E-05 873305E-05 942191E-05 837069E-05 0000108736 757041E-05 0000111489 0000120436 0000103206 0000117426 0000133672 906644E-05 833342E-05 859136E-05 834619E-05 979401E-05 825695E-05 769084E-05 808821E-05 91307E-05 881788E-05 898792E-05 Citraconic acid 439067E-05 329859E-05 393514E-05 351506E-05 402337E-05 40884E-05 345889E-05 346932E-05 406094E-05 337543E-05 319665E-05 26575E-05 269753E-05 297175E-05 32234E-05 36498E-05 280997E-05 307411E-05 27099E-05 290033E-05 326713E-05 333276E-05 369953E-05 325642E-05 426468E-05 458518E-05 310774E-05 394314E-05 331838E-05 252744E-05 415689E-05 464521E-05 458715E-05 379109E-05 387482E-05 420221E-05 381763E-05 33437E-05 366804E-05 376588E-05 35527E-05 343185E-05 338057E-05 314684E-05 327275E-05 323586E-05 327325E-05 329919E-05 281483E-05 38484E-05 Protocatechuic acid 0000627619 0000538101 0000627121 0000533154 0000609633 0000619511 0000650476 0000543032 0000633282 0000617165 0000601884 0000707451 000071566 0000647129 00006319 0000534427 0000619206 0000621369 0000646285 0000642736 0000735411 0000630284 0000695291 0000779205 0000614421 0000796674 0000674667 0000746461 0000725504 0000654443 0000754795 0000743973 0000681697 0000670838 0000721024 0000670755 0000751512 000080779 0000694357 0000750235 000080738 0000775919 0000751133 0000754272 0000767102 0000783971 0000809074 0000758332 0000746565 0000722147 3,4-Dihydroxybenzeneacetic acid 0000144319 000012951 0000144833 0000139213 0000142408 0000145893 0000155369 0000134213 0000162228 000014647 0000113342 0000143151 0000148984 0000128246 0000123573 0000121595 0000134618 0000123853 0000118829 0000125433 0000154853 0000150911 0000141136 0000184673 0000114386 0000150516 0000146539 0000150182 0000168951 0000141494 0000159147 0000131389 0000135185 000013703 0000147602 0000151195 0000145424 0000165304 0000138895 0000144234 0000155898 0000169126 0000153789 0000144881 0000154515 0000163085 0000166436 0000163709 0000148768 0000153454 3-(2-Hydroxyphenyl)propanoic acid 0000440373 0000395383 0000456687 0000430682 0000468258 0000491285 0000420835 0000422239 0000473751 000042399 0000360885 0000366073 0000370981 0000346535 0000375991 0000397056 0000365679 000039276 0000361855 0000395393 0000417518 0000425873 0000481489 0000221179 0000444517 0000479049 0000455648 0000446749 0000469987 0000483562 0000451576 0000473478 0000490571 0000453108 0000479312 0000466095 0000446781 0000474684 0000443858 0000476592 000045949 0000500911 0000447872 0000414703 0000474751 000047426 0000470153 000044394 0000442478 0000471531 3-Aminoisobutanoic acid 0000160688 0000191174 0000203681 0000193302 0000181262 0000184297 0000167379 0000279909 0000192437 0000197269 0000161455 000013649 0000124014 0000157547 0000184077 0000190181 0000129201 0000154321 0000135665 0000163579 0000132222 0000185816 000018866 0000132342 0000334532 0000174508 000015912 0000143386 0000136381 0000156626 0000213046 0000235317 0000245366 0000254481 0000213621 000018761 000020202 000018263 0000195534 0000186495 0000149407 0000131282 0000152514 0000145437 0000152489 0000147132 0000133759 00001309 0000135782 0000209298 3-Hydroxybenzoic acid 0000234441 0000199201 0000224831 000021327 0000221183 0000239653 0000249146 0000214782 0000259362 000022929 0000208607 0000247057 0000259965 0000229802 0000246745 0000222969 0000248763 0000229922 0000204174 0000219334 0000251648 0000218175 0000249186 0000307031 0000192659 0000259744 0000244964 0000236064 0000265364 0000247071 0000258094 0000249263 000023933 000022856 000026943 0000249938 0000246986 0000272941 0000242609 0000243116 0000272761 0000292206 0000259677 0000242401 0000265379 0000269906 0000280157 0000262842 0000261997 000025502 3-Hydroxyphenylacetic acid 0000582183 0000518326 0000596019 0000549134 0000576429 0000556226 0000608342 0000518804 0000600689 0000591679 0000582376 0000667823 0000687295 0000634683 0000628037 0000555646 0000651428 0000608636 0000686839 0000667367 0000684418 0000644835 0000616938 0000644633 0000548804 0000728212 0000661238 0000700064 0000684792 000068289 0000772155 0000690013 0000706807 0000675631 0000716671 0000713382 0000817846 0000812941 0000671085 0000800479 0000799074 000071739 0000779403 0000726172 0000808284 0000781667 0000758419 000076955 0000739593 0000706954 3-Methoxytyramine 228169E-05 262722E-05 239964E-05 231382E-05 282604E-05 28413E-05 233604E-05 248568E-05 267069E-05 253705E-05 106663E-05 784329E-06 833128E-06 825856E-06 104177E-05 100526E-05 102057E-05 118772E-05 706475E-06 123561E-05 183323E-05 242671E-05 237871E-05 215587E-05 245101E-05 257384E-05 242181E-05 22981E-05 230123E-05 240642E-05 160284E-05 16176E-05 18919E-05 159331E-05 163693E-05 154079E-05 16117E-05 155196E-05 152547E-05 157329E-05 199536E-05 215204E-05 179195E-05 16176E-05 20559E-05 207226E-05 171124E-05 216492E-05 182392E-05 205794E-05 3-Methyldioxyindole 470878E-05 419115E-05 463072E-05 39872E-06 541785E-06 546807E-05 585791E-05 293063E-06 560377E-05 399734E-06 141742E-05 147719E-05 130548E-05 155073E-05 147627E-05 143247E-05 123755E-05 145103E-05 170076E-05 142178E-05 523191E-05 439533E-05 497704E-05 563347E-05 349646E-06 538067E-05 51261E-05 450433E-06 562201E-05 511789E-05 109422E-05 937852E-06 122688E-05 107993E-05 110492E-05 10922E-05 100539E-05 105551E-05 967986E-06 141347E-05 832007E-06 946454E-06 938231E-06 982511E-06 842324E-06 522259E-05 852984E-06 91054E-06 794821E-06 827135E-06 4-Acetamidobutanoic acid 831823E-05 572929E-05 962205E-05 21196E-05 0000101399 219529E-05 980702E-05 917078E-05 967058E-05 974581E-05 0000114073 997555E-05 0000102077 0000113927 0000109472 0000122504 0000111753 0000114398 0000111155 0000117533 956683E-05 0000105944 952516E-05 0000100338 942822E-05 0000103118 950121E-05 883563E-05 0000100819 984917E-05 0000149515 0000148436 0000140406 0000130086 0000136153 0000145442 0000129378 0000131819 928244E-05 0000152489 0000132298 0000138766 0000119861 0000114377 0000128008 0000127365 0000122476 0000124532 0000118322 0000122683 p-Aminobenzoic acid 240481E-05 216145E-05 23905E-05 25875E-05 234969E-05 240411E-05 277424E-05 2278E-05 253565E-05 25387E-05 17841E-05 240399E-05 233377E-05 230552E-05 203531E-05 213127E-05 239435E-05 191204E-05 236773E-05 237718E-05 285413E-05 258357E-05 259698E-05 252621E-05 245268E-05 280368E-05 282873E-05 274855E-05 240053E-05 291839E-05 264009E-05 237999E-05 31304E-05 247957E-05 267186E-05 273133E-05 302089E-05 278895E-05 243578E-05 293795E-05 321297E-05 331448E-05 282812E-05 293503E-05 284051E-05 308059E-05 282462E-05 302165E-05 287575E-05 279196E-05 Pyroglutamic acid 000028572 0000209422 0000271944 0000250336 0000265157 0000245889 0000248075 0000248972 0000234498 0000234105 0000233717 0000175764 0000182727 0000218237 0000202195 0000232263 0000325666 0000196792 0000185459 0000183158 0000218138 0000219371 0000297843 0000229346 0000222732 0000213283 0000220714 0000197866 0000210387 0000288336 0000253163 0000244201 0000252221 0000250336 0000258037 0000252472 0000261566 0000246096 0000306367 0000419824 0000218158 000029996 0000246233 0000227112 0000212619 0000246308 0000231073 0000224279 00002429 0000249189 N-Acetyl-L-phenylalanine 183963E-05 199631E-05 186565E-05 182911E-05 190898E-05 1674E-05 190127E-05 169824E-05 185462E-05 193211E-05 170112E-05 193764E-05 210411E-05 209187E-05 196263E-05 173407E-05 251346E-05 216839E-05 216786E-05 193315E-05 202847E-05 190623E-05 191347E-05 182636E-05 168423E-05 186708E-05 191608E-05 199938E-05 187174E-05 18425E-05 22621E-05 232804E-05 226538E-05 253132E-05 223888E-05 244337E-05 237033E-05 256525E-05 216117E-05 264585E-05 240259E-05 223018E-05 235067E-05 243225E-05 234015E-05 232648E-05 219718E-05 221192E-05 253806E-05 20346E-05 Adenine 0000518094 0000443782 0000517043 0000558666 000055315 0000563015 0000601847 0000493719 0000562263 0000525688 0001821905 0002327912 0002099561 0001920517 0001829599 0001505055 0001790175 0001765676 0001789118 0001732303 0000853721 0000706642 0000793396 0001015216 0000753637 0000852789 0000894241 000096853 0000880935 0000863763 0000583196 0000519759 0000529173 000053035 0000551017 0000579854 0000562739 0000618851 0000581367 0000515056 0000747773 0000649724 0000712717 0000684918 0000723579 0000673775 0000735827 000071392 0000667021 0000676222 Adenosine 0000214997 0000328567 0000333776 0000274974 0000374954 0000272457 00003174 0000315253 0000293629 0000262012 0000558274 0000501964 0000557319 0000634511 0000560172 0000471304 0000520664 0000640992 0000559171 0000587771 0000318874 0000369165 0000324146 0000399683 0000346641 0000386324 0000366516 0000413457 0000391496 0000377509 0000189947 000015639 0000209485 0000227607 0000176345 000015889 0000266731 0000202095 0000171094 0000174783 0000244593 0000221979 0000227974 0000274345 0000226008 0000178795 0000202233 0000241785 0000254754 0000204191 Alpha-D-Glucose 896452E-05 566308E-05 727704E-05 686985E-05 587164E-05 765804E-05 763591E-05 712193E-05 927014E-05 648524E-05 834047E-05 813316E-05 774562E-05 873263E-05 805787E-05 852719E-05 658072E-05 716284E-05 898851E-05 60551E-05 612351E-05 496551E-05 722167E-05 0000101977 504034E-05 613964E-05 591623E-05 552208E-05 0000128765 877096E-05 41453E-05 520293E-05 556662E-05 510084E-05 747207E-05 864014E-05 504258E-05 549113E-05 690378E-05 961534E-05 562431E-05 516036E-05 410546E-05 44556E-05 452915E-05 541715E-05 504689E-05 512251E-05 577225E-05 520711E-05 Aminoadipic acid 507146E-05 482025E-05 597286E-05 557914E-05 510365E-05 533435E-05 463208E-05 822862E-05 552527E-05 553007E-05 420886E-05 36366E-05 317547E-05 359482E-05 488037E-05 472429E-05 318539E-05 362083E-05 366961E-05 454719E-05 383354E-05 47535E-05 517533E-05 386719E-05 988618E-05 525292E-05 445607E-05 401798E-05 371988E-05 482196E-05 712462E-05 832513E-05 83218E-05 716815E-05 685242E-05 627918E-05 643311E-05 573583E-05 624846E-05 633467E-05 438198E-05 402659E-05 403749E-05 388102E-05 455101E-05 436441E-05 405122E-05 364176E-05 3621E-05 629096E-05 L-Arginine 312389E-05 3562E-05 377426E-05 322414E-05 36792E-05 318891E-05 302613E-05 423746E-05 327719E-05 327756E-05 573109E-05 621588E-05 557546E-05 547601E-05 647669E-05 595219E-05 536981E-05 576767E-05 49051E-05 615438E-05 426842E-05 453129E-05 415458E-05 417352E-05 565939E-05 397587E-05 398841E-05 433377E-05 381925E-05 379933E-05 387549E-05 372048E-05 388883E-05 4256E-05 358048E-05 336887E-05 40722E-05 3585E-05 337508E-05 342135E-05 321425E-05 317482E-05 337386E-05 392987E-05 338322E-05 30084E-05 321766E-05 314096E-05 332386E-05 369807E-05 Benzoic acid 0000541853 000050948 0000553777 0000520774 0000593691 0000599197 0000512198 0000573262 0000608305 0000593792 0000570718 0000656242 0000631802 0000567768 0000578455 0000538126 0000575319 0000556062 0000622475 0000645021 0000577457 0000550485 0000583645 0000582403 0000571566 0000663232 0000588516 0000616712 000062341 0000693072 0000747723 0000742398 0000739856 0000625841 0000679008 0000639671 000072536 0000699596 0000606267 0000672793 0000794568 0000780143 0000695055 0000739919 0000784484 0000736813 0000721048 0000721021 0000720886 000071558 Citrulline 0000173921 0000192735 0000202152 0000186827 0000186593 0000184866 0000185927 000020588 000020365 0000188644 0000150814 000013977 0000128688 0000155076 0000144675 0000163319 0000126855 0000148518 0000136149 000016568 0000166426 0000195532 0000193451 0000153497 0000210041 0000169404 0000168624 0000162452 0000154054 0000161167 0000217165 0000211138 0000220589 0000221463 0000191531 0000197081 0000202125 000019107 0000188959 0000197222 0000158321 0000152434 0000170052 0000158377 0000155856 0000162918 0000163304 0000154465 000014133 0000164287 Cortisone 391432E-05 21389E-05 235582E-05 240074E-05 221356E-05 251516E-05 279737E-05 205868E-05 278541E-05 269641E-05 35374E-05 405167E-05 470483E-05 43633E-05 358806E-05 349567E-05 338557E-05 341844E-05 395369E-05 402331E-05 395534E-05 380364E-05 398504E-05 48969E-05 355578E-05 357951E-05 396302E-05 414273E-05 384636E-05 297398E-05 435718E-05 391282E-05 374933E-05 363188E-05 394024E-05 402417E-05 431645E-05 469555E-05 469306E-05 446399E-05 419229E-05 414844E-05 456437E-05 351545E-05 380732E-05 410211E-05 483562E-05 403136E-05 369296E-05 417975E-05 Clyclohexane-1,2-Diol 306303E-05 338969E-05 353785E-05 314297E-05 315803E-05 349008E-05 328156E-05 327305E-05 336167E-05 319912E-05 315992E-05 260869E-05 260259E-05 250619E-05 276675E-05 382048E-05 256482E-05 257894E-05 255228E-05 333204E-05 246057E-05 326933E-05 320636E-05 236351E-05 38628E-05 335233E-05 269749E-05 25913E-05 329037E-05 30068E-05 364788E-05 411974E-05 415645E-05 357508E-05 370126E-05 391867E-05 307032E-05 372497E-05 319422E-05 33878E-05 274962E-05 291162E-05 285073E-05 237942E-05 308344E-05 284722E-05 298257E-05 273377E-05 245014E-05 360379E-05 Deoxycholic acid 0000137457 0000128085 0000136221 0000150386 0000141697 0000168865 0000181623 0000155208 000016677 0000163596 0000114228 0000165366 0000149407 0000138292 0000124385 0000153216 0000134293 0000150459 0000142547 000014215 0000170236 0000150831 0000170294 000021356 0000135819 0000151572 0000195962 0000164523 0000182282 0000178839 0000228039 0000147547 0000165777 0000178362 0000171539 0000194263 0000153946 000018544 0000201715 000021268 0000161503 0000161022 0000156297 0000134207 0000160408 0000174046 0000183528 0000166811 0000153847 0000165545 trans-Ferulic acid 938671E-05 756E-05 9802E-05 862015E-05 0000100873 968393E-05 927679E-05 830471E-05 0000100698 901342E-05 63988E-05 670906E-05 710535E-05 689426E-05 701838E-05 645337E-05 752022E-05 749816E-05 764901E-05 796762E-05 893222E-05 796452E-05 843154E-05 924884E-05 7874E-05 946141E-05 899589E-05 970667E-05 895523E-05 886505E-05 975082E-05 978006E-05 0000101719 87038E-05 921987E-05 944245E-05 983644E-05 0000102475 925352E-05 964505E-05 000010666 953773E-05 956815E-05 901663E-05 0000100503 955927E-05 943879E-05 956459E-05 0000103027 948048E-05 L-Glutamine 0000597408 0000624532 0000663627 0000631715 0000618888 0000624332 0000627984 0000649283 0000637813 0000633329 0000510711 0000419632 0000403804 0000446451 0000483513 0000591415 0000460505 0000465816 0000482855 0000484859 0000496436 0000548461 0000596723 0000477416 0000578508 000054542 0000501107 0000496476 0000479008 0000508787 0000564994 000058325 0000621925 0000557347 0000533493 0000583584 000053981 000051145 0000524189 0000491001 0000466069 0000461384 0000455539 0000460052 0000475741 0000466309 0000425644 0000423919 0000425495 0000470337 Guanine 0000504768 0000511465 0000595935 0000528732 0000647003 0000493191 0000516501 0000527062 0000545699 0000588692 0000549466 000058472 0000649161 0000677593 0000574756 0000513284 0000610565 0000748083 0000626272 0000675833 0000526713 0000573449 0000510948 0000532931 0000513322 0000523634 0000536994 0000609272 000051051 0000521213 0000558589 0000443799 0000581064 0000559086 0000518088 0000485388 0000697078 0000603848 0000510105 0000508429 0000649692 0000599997 0000745256 0000764656 0000703533 0000596762 0000645363 0000655462 0000720192 0000561991 L-Histidine 0000163776 0000186547 0000189512 0000164418 0000180943 0000174116 000016963 0000178221 0000184031 0000171888 0000130722 983787E-05 990701E-05 0000109386 933813E-05 0000117759 0000100091 0000113321 977802E-05 0000115972 0000156245 000016886 000017886 0000152779 0000172212 000016465 0000163447 0000156607 0000156154 000016961 0000131702 0000133011 0000147978 0000138604 0000135456 0000131893 0000140324 0000128885 0000140481 000013124 00001312 0000147187 0000131578 0000135788 0000137661 0000139169 0000127615 000013663 0000129545 0000142835 Homovanillic acid 0000263356 0000230842 0000268733 0000240878 0000280508 0000275361 0000266225 0000233928 0000268679 0000259987 0000197627 0000240418 000023737 0000233643 0000221718 0000215001 0000245036 0000246865 0000236082 0000252447 0000266176 0000238239 0000244073 0000285435 0000218688 0000279332 000026875 0000284138 0000260646 0000266656 0000275928 0000264864 0000266378 0000252744 0000256471 0000275695 0000283938 000028629 0000257026 0000274465 0000284662 0000289553 0000289511 000027003 0000295104 0000293666 0000277483 0000282394 0000286752 0000254134 Inosine 0000218786 0000295597 0000351617 0000266156 000029886 0000241451 0000265281 000029703 0000274256 0000257275 0000953691 0000824719 0000921231 0000986245 0000894004 0000806967 0000814195 0000934907 0000932776 0000910332 0000301604 0000383394 0000324019 0000367322 000029198 0000329217 0000307363 0000349387 0000333132 0000360528 0000233282 0000192457 0000220299 0000254458 0000210671 000019577 0000297254 0000214895 0000190727 0000206561 0000257477 0000239448 0000232647 0000274419 0000243777 0000191667 0000217594 0000247323 0000249559 0000214323 L-Lactic acid 0004293257 0004482234 0002966848 0003825696 0003328113 0003422324 000379165 0003147907 0003121509 0003741637 0002536308 000220719 0002205513 0001992397 0002471292 0002510972 0002646256 0002005488 0002104541 0001462757 0003691703 0002660701 0002934342 0003287309 000217843 0002413787 0003326188 0002993052 0003238636 0002972864 0002282367 0003218967 0002397728 0002796506 0003243899 0003391807 0002209272 0002559879 0003966985 000257369 0002857497 000321554 000267679 0002613068 0002573192 0003025069 0003005286 0003089916 0003430423 0002835399 L-Methionine 343535E-05 468343E-05 50387E-05 406667E-05 491369E-05 407219E-05 409321E-05 440393E-05 392642E-05 422318E-05 387713E-05 271756E-05 320788E-05 402864E-05 335827E-05 301696E-05 375715E-05 425623E-05 372319E-05 4015E-05 37288E-05 423711E-05 354249E-05 325744E-05 354145E-05 347637E-05 339305E-05 351871E-05 314676E-05 307036E-05 207242E-05 199796E-05 224912E-05 228212E-05 172811E-05 170759E-05 253535E-05 206917E-05 152058E-05 191823E-05 305434E-05 257344E-05 322616E-05 361557E-05 278271E-05 262944E-05 275974E-05 292369E-05 263498E-05 248529E-05 myo-Inositol 0000108728 693105E-05 920111E-05 730003E-05 769457E-05 892243E-05 97794E-05 884705E-05 0000113336 816289E-05 0000102698 000010439 962363E-05 0000108151 0000102792 0000108811 848793E-05 918562E-05 000010821 653344E-05 763525E-05 613667E-05 896962E-05 000012369 634097E-05 766033E-05 63249E-05 602657E-05 0000148994 0000104981 531309E-05 676745E-05 696831E-05 650578E-05 93765E-05 0000110621 634615E-05 708183E-05 872575E-05 0000115105 66373E-05 662084E-05 423396E-05 571783E-05 584351E-05 591792E-05 633548E-05 633025E-05 719125E-05 657555E-05 Ornithine 106676E-05 114492E-05 134165E-05 110096E-05 128137E-05 111287E-05 101003E-05 142994E-05 106508E-05 111312E-05 202807E-05 221563E-05 196637E-05 191271E-05 215273E-05 20732E-05 185412E-05 193355E-05 167705E-05 212778E-05 143375E-05 162525E-05 146525E-05 151608E-05 191709E-05 147438E-05 154108E-05 157398E-05 137909E-05 141382E-05 139343E-05 134184E-05 136776E-05 158464E-05 130784E-05 120441E-05 135313E-05 129155E-05 124473E-05 116632E-05 115899E-05 92936E-06 131654E-05 134866E-05 482564E-06 109763E-05 119667E-05 114481E-05 119349E-05 128996E-05 Pterin 227664E-05 217159E-05 273642E-05 241162E-05 282203E-05 270953E-05 258248E-05 217871E-05 259268E-05 23845E-05 22973E-05 216887E-05 23446E-05 23546E-05 234048E-05 231008E-05 229577E-05 239533E-05 230516E-05 255107E-05 214714E-05 21666E-05 234873E-05 259179E-05 210655E-05 230327E-05 218331E-05 231449E-05 228142E-05 23729E-05 182048E-05 171485E-05 188731E-05 177003E-05 195075E-05 172445E-05 202289E-05 193377E-05 200625E-05 189982E-05 243805E-05 246946E-05 216882E-05 244175E-05 25225E-05 227841E-05 231976E-05 245139E-05 248404E-05 231913E-05 Ribitol 391021E-05 32051E-05 387356E-05 589033E-05 445333E-05 45458E-05 413331E-05 362234E-05 446009E-05 460569E-05 300091E-05 282949E-05 303936E-05 267854E-05 30257E-05 355771E-05 49265E-05 316009E-05 495259E-05 273705E-05 345146E-05 325312E-05 398324E-05 404559E-05 285529E-05 326791E-05 354772E-05 326218E-05 340346E-05 3515E-05 401965E-05 425394E-05 416451E-05 312035E-05 43039E-05 463785E-05 364188E-05 513072E-05 459916E-05 36092E-05 339628E-05 439847E-05 339792E-05 494934E-05 404708E-05 31014E-05 367948E-05 405149E-05 36074E-05 374871E-05 Salicylamide 24134E-05 216144E-05 239135E-05 258931E-05 234731E-05 240459E-05 277477E-05 227805E-05 253608E-05 254621E-05 178632E-05 240399E-05 233386E-05 23038E-05 203503E-05 21333E-05 239413E-05 191113E-05 236656E-05 237708E-05 285844E-05 258498E-05 259753E-05 252315E-05 245919E-05 280411E-05 282847E-05 274604E-05 240031E-05 291699E-05 264095E-05 23818E-05 313057E-05 247887E-05 267313E-05 27317E-05 30219E-05 278776E-05 243726E-05 293812E-05 321534E-05 331386E-05 282783E-05 293461E-05 284005E-05 308111E-05 282583E-05 302026E-05 287586E-05 279219E-05 L-Serine 975923E-05 0000104243 0000114495 84638E-05 941739E-05 842806E-05 832306E-05 0000100111 865289E-05 846681E-05 0000129505 925228E-05 992456E-05 0000116426 0000113311 0000121736 0000101041 0000107658 998226E-05 0000111924 776835E-05 961997E-05 861394E-05 706093E-05 0000106768 833006E-05 796595E-05 841885E-05 724676E-05 905919E-05 80099E-05 880916E-05 880687E-05 900293E-05 741975E-05 691152E-05 866321E-05 694021E-05 822163E-05 721129E-05 763982E-05 824748E-05 849557E-05 861169E-05 843582E-05 78822E-05 67224E-05 715148E-05 727385E-05 830685E-05 Succinic acid 0000286575 0000308152 0000269883 0000287561 0000257294 0000327626 0000268226 0000544461 0000307094 0000278246 0000260434 0000215592 0000197048 0000217075 0000291229 0000360042 0000209122 0000209038 0000214639 0000251609 0000207881 0000330512 0000331544 0000230607 0000629973 0000309988 0000289878 0000245898 00002828 0000311244 0000406993 0000411502 000043023 0000423426 0000391303 0000386788 0000312919 0000314266 0000348555 0000365123 0000272903 0000271924 000027886 0000243846 0000291817 0000317295 0000302689 0000260126 0000233249 0000476476 Taurine 0000625714 0000573984 0000647294 0000669543 0000603568 0000678221 0000603016 0000601367 0000575692 0000570537 0000493791 0000369228 000037877 0000405293 0000400621 0000537719 0000445273 000044724 0000423257 0000430535 0000490876 0000544094 0000554086 0000479711 0000504911 0000517382 0000460751 0000472074 0000478675 0000509365 0000624205 0000590942 0000632249 0000549513 0000578773 0000633693 0000579428 0000576278 0000588767 0000655546 0000496505 0000556129 0000503103 0000483738 0000495335 0000512071 0000482955 0000504369 0000474228 0000508838 L-Threonine 0000221405 0000276163 0000257377 0000207705 0000237927 0000201808 0000186306 0000245173 0000235497 00002383 0000219938 0000177675 0000194839 0000227158 0000185947 000024171 0000180421 0000243921 0000202042 0000221711 0000198726 0000249925 0000227052 0000153582 0000217059 0000194093 0000198367 0000207222 0000162001 0000178483 0000231283 0000189034 000024918 0000233126 0000169783 0000152857 0000218112 0000175401 0000155312 0000196427 0000176263 0000191015 0000211623 0000196485 0000188721 0000167579 0000149526 0000196172 0000165257 0000170486 Thymidine 0000202408 0000312407 0000258102 0000222393 0000285507 0000250931 0000326709 000026528 0000260349 0000219642 0000544458 0000561025 0000564871 0000609292 000055441 0000447497 0000535874 0000568736 0000543611 0000573096 0000346459 0000368635 0000327736 0000429935 0000339909 0000412297 0000380896 000042672 000038119 000036744 0000149452 0000145221 0000160448 0000164895 0000145001 0000142814 000019663 0000157283 0000136573 0000152068 0000202646 0000182954 0000178455 0000196225 0000191973 0000165672 0000169765 0000189705 0000198241 0000171299 Thymine 597563E-05 567717E-05 629915E-05 596975E-05 67803E-05 639567E-05 602658E-05 643788E-05 623346E-05 587797E-05 531696E-05 524842E-05 565226E-05 616573E-05 567568E-05 52218E-05 611187E-05 637991E-05 641693E-05 671017E-05 649652E-05 685502E-05 598223E-05 624424E-05 615129E-05 688306E-05 629237E-05 663288E-05 59917E-05 609139E-05 810242E-05 66604E-05 742483E-05 726296E-05 681879E-05 752643E-05 74922E-05 742229E-05 685699E-05 751763E-05 727571E-05 703611E-05 786532E-05 722052E-05 716079E-05 688658E-05 723354E-05 709459E-05 674947E-05 669098E-05 L-Tyrosine 31758E-05 351318E-05 394664E-05 345946E-05 387556E-05 328412E-05 333297E-05 326981E-05 338152E-05 347805E-05 362336E-05 297155E-05 326986E-05 371964E-05 323201E-05 354087E-05 335195E-05 378432E-05 391828E-05 402562E-05 342589E-05 404401E-05 333408E-05 321687E-05 348396E-05 364966E-05 338213E-05 345361E-05 337055E-05 346909E-05 327377E-05 303744E-05 36189E-05 355531E-05 299559E-05 298329E-05 380927E-05 338492E-05 292436E-05 335716E-05 316782E-05 319018E-05 351927E-05 386721E-05 332034E-05 298198E-05 324336E-05 32011E-05 329707E-05 299334E-05 Uracil 000051594 0000516979 0000539722 0000525262 0000546557 0000554452 0000536037 0000496793 0000533107 0000540357 0000433643 0000505421 000054348 0000549132 0000485387 0000440574 0000560804 0000577366 0000580186 0000582456 0000585928 0000579644 0000507776 000054344 0000515835 0000550102 0000546957 0000592259 0000528194 000051224 0000630396 0000536217 0000591486 0000613876 0000566352 0000591846 0000686753 0000616542 0000562369 0000600326 0000646051 0000612695 0000736457 0000753442 0000631832 000061226 0000677063 0000633389 0000648374 0000586004 Urocanic acid 0000526837 0000591936 0000648323 000059742 000062413 0000534225 0000522237 0000571104 000056038 0000576736 000062531 000049804 000058457 0000640464 000060434 0000619432 0000622581 0000718627 0000645439 0000653851 0000567364 0000654406 000057471 0000537562 0000552964 0000577255 0000548169 0000583672 0000538489 0000578627 0000605091 0000521121 0000602844 0000633637 0000531225 0000499856 0000717472 0000617295 0000510662 0000583688 0000599635 0000603319 0000641589 0000746316 0000676751 0000571805 0000617125 0000635861 0000627539 0000573101 Xanthine 0002330123 0002367432 0002529579 0002718083 0002550335 0002629795 0002296356 0002319401 0002510164 0002484542 0001940845 0001794589 0001921534 0002058613 0001923954 0002125445 000213293 0002250053 000237222 0002516574 0002412481 0002774576 0002471617 0002323242 0002553055 0002554427 0002440788 0002438958 0002365765 0002443355 0002205878 0001989176 0002171555 0002199353 0001985795 0002124953 0002284869 0002255157 0001987292 0002370707 0002425321 0002397215 0002583683 000294414 0002659315 000248491 0002604981 0002577702 0002534593 0002468211 Xanthosine 316373E-05 261319E-05 324485E-05 398391E-05 241465E-05 392813E-05 381346E-05 269956E-05 272891E-05 232235E-05 269363E-05 207625E-05 223405E-05 231008E-05 171656E-05 243591E-05 16286E-05 180263E-05 255518E-05 196672E-05 221085E-05 21337E-05 276767E-05 268197E-05 209336E-05 364688E-05 273664E-05 777573E-05 285622E-05 246453E-05 155969E-05 188909E-05 161355E-05 148008E-05 138491E-05 159858E-05 142179E-05 209583E-05 194495E-05 670796E-05 208071E-05 183447E-05 21403E-05 162283E-05 169645E-05 252996E-05 213624E-05 168343E-05 12935E-05 214657E-05 2-Acetamido-2-deoxy-beta-glucosyl 349296E-05 53231E-05 470415E-05 385423E-05 455309E-05 450462E-05 446609E-05 532441E-05 441635E-05 449224E-05 884388E-05 522669E-05 483464E-05 657951E-05 640002E-05 6691E-05 565914E-05 588154E-05 556624E-05 701743E-05 243984E-05 337472E-05 303681E-05 221943E-05 418664E-05 300007E-05 258487E-05 253071E-05 231393E-05 236962E-05 225944E-05 232682E-05 225104E-05 225764E-05 187768E-05 199572E-05 208382E-05 178782E-05 175761E-05 188537E-05 217661E-05 195432E-05 201721E-05 201989E-05 191768E-05 199228E-05 171225E-05 188922E-05 167787E-05 217112E-05 p-Hydroxyphenylacetic acid 0000582183 0000518326 0000596019 0000549134 0000576429 0000556226 0000608342 0000518804 0000600689 0000591679 0000582376 0000667823 0000687295 0000634683 0000628037 0000555646 0000651428 0000608636 0000686839 0000667367 0000684418 0000644835 0000616938 0000644633 0000548804 0000728212 0000661238 0000700064 0000684792 000068289 0000772155 0000690013 0000706807 0000675631 0000716671 0000713382 0000817846 0000812941 0000671085 0000800479 0000799074 000071739 0000779403 0000726172 0000808284 0000781667 0000758419 000076955 0000739593 0000706954 Kynurenic acid 109416E-05 987206E-06 126758E-05 129749E-05 134866E-05 118785E-05 141058E-05 139855E-05 131197E-05 138093E-05 104954E-05 884293E-06 122826E-05 128253E-05 838816E-06 116344E-05 115847E-05 103295E-05 124414E-05 126934E-05 101826E-05 113475E-05 103014E-05 109619E-05 106848E-05 134945E-05 11099E-05 124734E-05 118615E-05 131524E-05 134688E-05 12897E-05 150814E-05 155279E-05 169008E-05 15863E-05 179361E-05 161913E-05 13716E-05 135857E-05 203256E-05 164345E-05 177762E-05 198271E-05 199619E-05 163411E-05 156271E-05 1485E-05 194647E-05 168885E-05 Imidazoleacetic acid 43496E-06 463584E-06 452143E-06 444272E-06 459134E-06 473845E-06 475839E-06 436262E-06 460049E-06 42926E-06 371135E-06 254151E-06 303229E-06 274357E-06 297331E-06 395203E-06 339732E-06 276859E-06 348433E-06 349299E-06 323486E-06 408149E-06 492225E-06 339024E-06 410218E-06 427992E-06 360319E-06 355092E-06 340483E-06 406954E-06 424409E-06 444888E-06 471588E-06 413059E-06 38046E-06 451088E-06 375386E-06 395856E-06 394046E-06 34501E-06 339798E-06 321579E-06 336474E-06 328042E-06 36103E-06 31855E-06 330533E-06 309543E-06 252028E-06 348282E-06 Azelaic acid 0000528698 0000509955 0000551581 0000574177 0000514855 0000645757 0000547055 0000617046 0000602142 0000502979 0000473103 0000639774 0000438483 000036301 0000358275 0000625403 0000358278 0000369146 0000272965 000041752 0000394837 000056565 0000566067 000061979 0000490456 000047916 0000522354 0000361014 000057983 0000532467 000064193 0000696096 0000644398 0000648017 0000688814 0000656574 0000478227 0000585015 0000598638 0000491693 0000420523 0000555465 0000478615 0000396353 0000454987 0000523349 0000467938 0000489618 0000434775 0000562051 Benzyl alcohol 0000185621 0000179587 0000190162 0000179771 0000185181 0000173606 0000206542 0000181769 00002057 0000194816 0000180628 000021762 0000203419 0000221264 0000204024 000017803 0000209674 0000180641 0000219241 0000209893 0000224836 0000235586 0000210801 0000221184 000018893 0000221374 0000218331 000024006 0000219637 0000213362 0000258577 0000208573 000022984 0000216134 0000254811 0000225465 0000259866 0000281086 000022905 0000246379 0000265887 0000237759 0000264818 0000244999 0000242157 0000252507 0000257188 0000260061 0000241264 0000246578 Monoethyl malonic acid 754651E-05 786175E-05 827878E-05 794609E-05 690066E-05 902704E-05 747016E-05 0000108237 844081E-05 730103E-05 667106E-05 582044E-05 550686E-05 564649E-05 695951E-05 881745E-05 568327E-05 527587E-05 535979E-05 659218E-05 577508E-05 829019E-05 865974E-05 724829E-05 0000108794 770816E-05 746218E-05 640446E-05 712443E-05 815732E-05 0000107316 00001168 0000117434 0000111154 984435E-05 0000107767 939824E-05 0000101261 916933E-05 0000101299 703771E-05 723264E-05 709335E-05 587169E-05 74352E-05 817212E-05 692538E-05 739902E-05 622317E-05 0000104421 Indoleacetic acid 683923E-05 52153E-05 724611E-05 609141E-05 725884E-05 684332E-05 685869E-05 576453E-05 686612E-05 658529E-05 0000136484 0000153052 000014333 0000130478 0000128829 000011003 0000128854 0000135811 0000147029 0000150356 0000110648 0000101921 0000101254 0000105148 91587E-05 0000124385 0000108214 0000120172 0000109358 0000112656 0000153038 0000133444 0000140793 0000135861 0000141392 0000142823 0000158727 000015183 0000137153 0000154387 0000153503 0000147399 0000153844 0000146177 0000158329 0000155642 0000157568 0000155252 0000149567 0000151168 Indoxyl sulfate 230657E-05 197915E-05 208341E-05 246394E-05 247212E-05 22253E-05 22933E-05 186673E-05 221983E-05 19493E-05 208689E-05 181507E-05 204585E-05 19745E-05 185446E-05 179493E-05 189754E-05 291101E-05 200806E-05 17516E-05 192398E-05 183729E-05 208845E-05 226893E-05 179247E-05 206639E-05 18968E-05 232773E-05 205087E-05 200794E-05 19553E-05 19213E-05 238769E-05 203694E-05 21565E-05 202612E-05 210301E-05 23364E-05 21307E-05 20266E-05 247209E-05 262676E-05 260459E-05 210024E-05 219864E-05 259492E-05 242203E-05 233121E-05 24309E-05 202081E-05 Cysteic acid 783914E-06 807436E-06 929521E-06 9367E-06 726454E-06 869614E-06 696475E-06 118189E-05 916771E-06 857964E-06 811032E-06 611485E-06 676827E-06 809399E-06 70384E-06 103099E-05 596727E-06 680744E-06 645085E-06 897143E-06 626319E-06 817866E-06 914873E-06 787477E-07 135636E-05 840678E-06 686735E-06 709233E-06 653211E-06 71142E-06 103429E-05 110128E-05 123272E-05 103433E-05 944483E-06 983095E-06 962051E-06 845024E-06 908832E-06 111818E-05 939347E-06 141816E-06 894119E-06 813555E-06 821E-06 9546E-06 811772E-06 734115E-06 796949E-06 110503E-05 L-Glutamic acid 0001223336 000138371 0001525458 000143317 0001360318 0001351179 0001229141 0002039804 0001419742 0001448999 0001185887 0000995978 0000919742 0001147883 0001320348 0001385836 0000944226 0001117116 0000967955 0001185349 000096477 0001319713 0001351272 0000963003 0002396808 0001234113 0001157365 0001038849 0000974576 0001140462 000152687 000166894 0001758292 0001804073 0001507879 0001358286 0001423564 0001295291 0001381201 000132462 0001063372 0000947688 0001099429 0001035549 0001097621 0001053566 0000965027 0000944005 0000972588 0001480918 Maleic acid 164379E-05 123279E-05 128875E-05 134233E-05 155919E-05 135055E-05 130601E-05 111284E-05 138244E-05 124383E-05 219346E-05 221605E-05 220547E-05 20636E-05 205718E-05 275651E-05 18438E-05 208913E-05 21054E-05 204006E-05 15006E-05 194015E-05 150498E-05 152366E-05 150108E-05 166291E-05 144435E-05 154898E-05 130756E-05 173651E-05 300083E-05 369709E-05 267109E-05 291113E-05 323413E-05 260764E-05 219861E-05 227115E-05 296895E-05 280993E-05 302453E-05 346374E-05 257E-05 225289E-05 292059E-05 30092E-05 265426E-05 314475E-05 274765E-05 224186E-05 Orotic acid 183557E-05 190146E-05 206803E-05 226056E-05 188514E-05 187226E-05 201615E-05 192429E-05 197704E-05 191371E-05 196031E-05 154915E-05 182647E-05 169322E-05 200163E-05 188028E-05 206195E-05 176329E-05 180147E-05 161184E-05 173205E-05 188635E-05 189605E-05 204173E-05 162902E-05 187227E-05 16888E-05 184094E-05 183969E-05 173301E-05 166635E-05 157273E-05 157521E-05 150404E-05 150924E-05 156334E-05 166176E-05 165187E-05 150502E-05 178059E-05 220253E-05 189969E-05 192831E-05 20886E-05 216651E-05 195847E-05 211483E-05 21118E-05 195312E-05 192944E-05 Pipecolic acid 812127E-07 25046E-07 121176E-06 932043E-07 497539E-07 9336E-07 944037E-07 640701E-07 870657E-07 131008E-06 741843E-06 12634E-05 123018E-05 119646E-05 129712E-05 161717E-05 117465E-05 122033E-05 15088E-05 127427E-05 916839E-06 894724E-06 866953E-06 983623E-06 706578E-06 828166E-06 976693E-06 91889E-06 876875E-06 91518E-06 319455E-05 281314E-05 293108E-05 263886E-05 289164E-05 354587E-05 302995E-05 335457E-05 272936E-05 427046E-05 163442E-05 175609E-05 191224E-05 127702E-05 141585E-05 181645E-05 218408E-05 153753E-05 135998E-05 182245E-05 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB PubChem KEGG 2',4'-Dihydroxyacetophenone HMDB0029659 6990 C03663 2,5-Dihydroxybenzoate C00628 2-Aminoisobutyric acid HMDB0001906 6119 C03665 2-Deoxy-D-Glucose HMDB0062477 82756 C00586 Citraconic acid HMDB0000634 643798 C02226 Protocatechuic acid HMDB0001856 72 C00230 3,4-Dihydroxybenzeneacetic acid HMDB0001336 547 C01161 3-(2-Hydroxyphenyl)propanoic acid HMDB0033752 873 C01198 3-Aminoisobutanoic acid HMDB0003911 64956 C05145 3-Hydroxybenzoic acid HMDB0002466 7420 C00587 3-Hydroxyphenylacetic acid C05593 3-Methoxytyramine HMDB0000022 1669 C05587 3-Methyldioxyindole HMDB0004186 151066 C05834 4-Acetamidobutanoic acid HMDB0003681 18189 C02946 p-Aminobenzoic acid HMDB0001392 4876 C00568 Pyroglutamic acid HMDB0000267 7405 C01879 N-Acetyl-L-phenylalanine HMDB0000512 74839 C03519 Adenine HMDB0000034 190 C00147 Adenosine HMDB0000050 60961 C00212 Alpha-D-Glucose HMDB0003345 79025 C00267 Aminoadipic acid HMDB0000510 469 C00956 L-Arginine HMDB0000517 6322 C00062 Benzoic acid HMDB0001870 243 C00180 Citrulline HMDB0000904 9750 C00327 Cortisone HMDB0002802 225609 C00762 Clyclohexane-1,2-Diol C03739 Deoxycholic acid HMDB0000626 222528 C04483 trans-Ferulic acid HMDB0000954 445858 C01494 L-Glutamine HMDB0000641 5961 C00064 Guanine HMDB0000132 764 C00242 L-Histidine HMDB0000177 6274 C00135 Homovanillic acid HMDB0000118 1738 C05582 Inosine HMDB0000195 6021 C00294 L-Lactic acid HMDB0000190 61503 C00256 L-Methionine HMDB0000696 6137 C00073 myo-Inositol HMDB0000211 892 C00137 Ornithine HMDB0000214 6262 C00077 Pterin HMDB0000802 73000 C00715 Ribitol HMDB0000508 6912 C00474 Salicylamide HMDB0015687 5147 CA1193 L-Serine HMDB0000187 5951 C00065 Succinic acid HMDB0000254 1110 C00042 Taurine HMDB0000251 1123 C00245 L-Threonine HMDB0000167 6288 C00188 Thymidine HMDB0000273 5789 C00214 Thymine HMDB0000262 1135 C00178 L-Tyrosine HMDB0000158 6057 C00082 Uracil HMDB0000300 1174 C00106 Urocanic acid HMDB0000301 736715 C00785 Xanthine HMDB0000292 1188 C00385 Xanthosine HMDB0000299 64959 C01762 2-Acetamido-2-deoxy-beta-glucosyl NA NA NA p-Hydroxyphenylacetic acid HMDB0000020 127 C00642 Kynurenic acid HMDB0000715 3845 C01717 Imidazoleacetic acid HMDB0002024 96215 C02835 Azelaic acid NA NA NA Benzyl alcohol NA NA NA Monoethyl malonic acid HMDB0000576 70615 NA Indoleacetic acid HMDB0000197 802 C00954 Indoxyl sulfate HMDB0000682 10258 NA Cysteic acid HMDB0002757 25701 C00506 L-Glutamic acid HMDB0000148 33032 C00025 Maleic acid NA NA NA Orotic acid HMDB0000226 967 C00295 Pipecolic acid HMDB0000070 849 C00408 METABOLITES_END #END