#METABOLOMICS WORKBENCH cmartias_20210927_023119_mwtab.txt DATATRACK_ID:2869 STUDY_ID:ST001968 ANALYSIS_ID:AN003208 PROJECT_ID:000000 VERSION 1 CREATED_ON September 27, 2021, 3:33 am #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 factor that can also alter animal integrity PR:PROJECT_SUMMARY and welfare. Some studies have al-ready 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 (Nu-clear Magnetic PR:PROJECT_SUMMARY Resonance or Mass Spectrometry). Only few studies with multi-platform PR:PROJECT_SUMMARY ap-proaches are also used with a single or a multi type of sample, but they PR:PROJECT_SUMMARY mainly consider dairy cows metabolome although dairy goats present similar PR:PROJECT_SUMMARY diseases, that it could be interesting to detect early to preserve animal health PR:PROJECT_SUMMARY and milk production. This study aims to create a metabol-ic atlas of goat PR:PROJECT_SUMMARY plasma, milk and feces, based on healthy animals. Our study describes a Standard PR:PROJECT_SUMMARY Operating Procedure for three goat matrices: blood plasma, milk, and feces using PR:PROJECT_SUMMARY multiple plat-forms (NMR (1H), UHPLC (RP)-MS and UHPLC (HILIC)-MS) that follows PR:PROJECT_SUMMARY a unique sample prep-aration 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:LAST_NAME Martias PR:FIRST_NAME Cecile PR:ADDRESS 10 Boulevard tonnelé, Tours, 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 plas-ma, milk and ST:STUDY_TITLE feces using 1H-NMR and UHPLC-HRMS ST:STUDY_SUMMARY Metabolomics has been increasingly used in animal and food sciences. Animal ST:STUDY_SUMMARY health is one of the most important factor that can also alter animal integrity ST:STUDY_SUMMARY and welfare. Some studies have al-ready 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 (Nu-clear Magnetic ST:STUDY_SUMMARY Resonance or Mass Spectrometry). Only few studies with multi-platform ST:STUDY_SUMMARY ap-proaches are also used with a single or a multi type of sample, but they ST:STUDY_SUMMARY mainly consider dairy cows metabolome although dairy goats present similar ST:STUDY_SUMMARY diseases, that it could be interesting to detect early to preserve animal health ST:STUDY_SUMMARY and milk production. This study aims to create a metabol-ic atlas of goat ST:STUDY_SUMMARY plasma, milk and feces, based on healthy animals. Our study describes a Standard ST:STUDY_SUMMARY Operating Procedure for three goat matrices: blood plasma, milk, and feces using ST:STUDY_SUMMARY multiple plat-forms (NMR (1H), UHPLC (RP)-MS and UHPLC (HILIC)-MS) that follows ST:STUDY_SUMMARY a unique sample prep-aration 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:LAST_NAME Martias ST:FIRST_NAME Cecile ST:ADDRESS 10 Boulevard tonnelé, Tours, Indre et Loire, 37000, France ST:EMAIL cecile.martias@univ-tours.fr ST:PHONE 0247366351 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Goat #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 - P_200_P1_1 Protocole:P1 RAW_FILE_NAME=P_200_P1_1 SUBJECT_SAMPLE_FACTORS - P_200_P1_2 Protocole:P1 RAW_FILE_NAME=P_200_P1_2 SUBJECT_SAMPLE_FACTORS - P_200_P1_3 Protocole:P1 RAW_FILE_NAME=P_200_P1_3 SUBJECT_SAMPLE_FACTORS - P_200_P1_4 Protocole:P1 RAW_FILE_NAME=P_200_P1_4 SUBJECT_SAMPLE_FACTORS - P_200_P1_5 Protocole:P1 RAW_FILE_NAME=P_200_P1_5 SUBJECT_SAMPLE_FACTORS - P_200_P1_6 Protocole:P1 RAW_FILE_NAME=P_200_P1_6 SUBJECT_SAMPLE_FACTORS - P_200_P1_7 Protocole:P1 RAW_FILE_NAME=P_200_P1_7 SUBJECT_SAMPLE_FACTORS - P_200_P1_8 Protocole:P1 RAW_FILE_NAME=P_200_P1_8 SUBJECT_SAMPLE_FACTORS - P_200_P1_9 Protocole:P1 RAW_FILE_NAME=P_200_P1_9 SUBJECT_SAMPLE_FACTORS - P_200_P1_10 Protocole:P1 RAW_FILE_NAME=P_200_P1_10 SUBJECT_SAMPLE_FACTORS - P_200_P2_1 Protocole:P2 RAW_FILE_NAME=P_200_P2_1 SUBJECT_SAMPLE_FACTORS - P_200_P2_2 Protocole:P2 RAW_FILE_NAME=P_200_P2_2 SUBJECT_SAMPLE_FACTORS - P_200_P2_3 Protocole:P2 RAW_FILE_NAME=P_200_P2_3 SUBJECT_SAMPLE_FACTORS - P_200_P2_4 Protocole:P2 RAW_FILE_NAME=P_200_P2_4 SUBJECT_SAMPLE_FACTORS - P_200_P2_5 Protocole:P2 RAW_FILE_NAME=P_200_P2_5 SUBJECT_SAMPLE_FACTORS - P_200_P2_6 Protocole:P2 RAW_FILE_NAME=P_200_P2_6 SUBJECT_SAMPLE_FACTORS - P_200_P2_7 Protocole:P2 RAW_FILE_NAME=P_200_P2_7 SUBJECT_SAMPLE_FACTORS - P_200_P2_8 Protocole:P2 RAW_FILE_NAME=P_200_P2_8 SUBJECT_SAMPLE_FACTORS - P_200_P2_9 Protocole:p2 RAW_FILE_NAME=P_200_P2_9 SUBJECT_SAMPLE_FACTORS - P_200_P2_10 Protocole:p2 RAW_FILE_NAME=P_200_P2_10 SUBJECT_SAMPLE_FACTORS - P_200_P4_1 Protocole:P4 RAW_FILE_NAME=P_200_P4_1 SUBJECT_SAMPLE_FACTORS - P_200_P4_2 Protocole:P4 RAW_FILE_NAME=P_200_P4_2 SUBJECT_SAMPLE_FACTORS - P_200_P4_3 Protocole:P4 RAW_FILE_NAME=P_200_P4_3 SUBJECT_SAMPLE_FACTORS - P_200_P4_4 Protocole:P4 RAW_FILE_NAME=P_200_P4_4 SUBJECT_SAMPLE_FACTORS - P_200_P4_5 Protocole:P4 RAW_FILE_NAME=P_200_P4_5 SUBJECT_SAMPLE_FACTORS - P_200_P4_6 Protocole:P4 RAW_FILE_NAME=P_200_P4_6 SUBJECT_SAMPLE_FACTORS - P_200_P4_7 Protocole:P4 RAW_FILE_NAME=P_200_P4_7 SUBJECT_SAMPLE_FACTORS - P_200_P4_8 Protocole:P4 RAW_FILE_NAME=P_200_P4_8 SUBJECT_SAMPLE_FACTORS - P_200_P4_9 Protocole:P4 RAW_FILE_NAME=P_200_P4_9 SUBJECT_SAMPLE_FACTORS - P_200_P4_10 Protocole:P4 RAW_FILE_NAME=P_200_P4_10 #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY P1 : Blood:MeOH:CHCl3 1:1:1 P2: Blood:MeOH:CHCl3 1:2.5:2.5 P4: Blood:MeOH:CHCl3 TR:TREATMENT_SUMMARY 1:8 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters 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 POSITIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS SI MS_METABOLITE_DATA_START Samples P_200_P1_1 P_200_P1_2 P_200_P1_3 P_200_P1_4 P_200_P1_5 P_200_P1_6 P_200_P1_7 P_200_P1_8 P_200_P1_9 P_200_P1_10 P_200_P2_1 P_200_P2_2 P_200_P2_3 P_200_P2_4 P_200_P2_5 P_200_P2_6 P_200_P2_7 P_200_P2_8 P_200_P2_9 P_200_P2_10 P_200_P4_1 P_200_P4_2 P_200_P4_3 P_200_P4_4 P_200_P4_5 P_200_P4_6 P_200_P4_7 P_200_P4_8 P_200_P4_9 P_200_P4_10 Factors Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:P2 Protocole:p2 Protocole:p2 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 17a-Estradiol 863615E-05 652221E-05 680316E-05 991239E-05 657654E-05 79071E-05 0000103266 165437E-05 5642E-05 690194E-05 704453E-05 573402E-05 300073E-05 558451E-05 546988E-05 593358E-05 580907E-05 680269E-05 175552E-05 393783E-05 1-Methyladenosine 938867E-05 777605E-05 919964E-05 707807E-05 806687E-05 733839E-05 675298E-05 666267E-07 746077E-05 788068E-05 64598E-05 651972E-05 63739E-05 534748E-05 62586E-05 652938E-05 658303E-05 618356E-05 468337E-05 570045E-05 2,3-Dihydroxypropyl tetradecanoate 0000184526 0000117716 0000100296 0000156214 0000101778 0000131949 000013983 153924E-05 892687E-05 0000118657 0000183263 0000105002 996763E-05 0000111656 0000104729 752686E-05 0000100736 0000123378 73561E-05 837128E-05 2,6-Dihydroxypyridine 744784E-07 28921E-05 160646E-05 3469E-05 329231E-05 141705E-05 245214E-05 351931E-06 0000203031 105943E-05 2-Aminobenzoic acid 0000447904 000045151 0000384983 0000425629 0000434855 0000410878 0000440896 338343E-05 0000373512 0000411832 0000286624 0000390182 0000311585 000034109 0000330617 000035591 0000356108 0000331519 0000227275 0000251514 408622E-05 0000487124 390377E-05 0000524405 0000459229 0000123432 0001395545 0001096289 0000402517 0002227583 2-Aminophenol 0000324891 000024563 0000270012 0000262761 0000285227 0000244955 0000272958 426782E-05 0000242879 0000283601 4-Heptenal diethyl acetal 963349E-05 722182E-05 942799E-05 857398E-05 811001E-05 0000251619 498676E-05 667013E-05 528972E-05 671796E-05 4-Hydroxycinnamic acid 414946E-05 332826E-05 272178E-05 271506E-05 313692E-05 346596E-05 316543E-05 282549E-05 282821E-05 219896E-05 4-Hydroxy-L-proline 0000121315 0000105085 896322E-05 0000114517 992326E-05 949544E-05 0000109475 0000921152 0000127109 924412E-05 0000129508 0000103443 000013766 0000102708 0000138047 0000125094 0000146576 0000135428 0000131645 923527E-05 4-Trimethylammoniobutanoic acid 0001443997 0001731089 0001473983 0001750502 0001584949 0001634697 0001696085 0006404002 0001810134 0001579447 0001879228 0001607829 000187639 0001788453 000168628 0001726821 00018794 000211272 0001724543 0001569983 001133025 0009461771 0005361105 0009748377 0009871196 0014205905 0010673128 0011467475 000981023 0014338793 5-Aminolevulinic acid 0000909513 0000765977 0000157011 0000697813 0000727921 0001278181 0000670495 0000825383 0000806894 0001857861 5-Hydroxyindoleacetic acid 0000179869 0000151231 0000169088 0000149834 0000147947 0000134069 0000144022 539429E-05 0000131999 0000151124 0000110848 0000110844 0000101582 0000103096 0000113125 949674E-05 0000100156 0000106963 41124E-05 449905E-05 5-Methylcytosine 0000109058 0000100853 991999E-05 0000104426 922696E-05 952532E-05 0000103442 000061297 903852E-05 0000111104 834E-05 922097E-05 866861E-05 948938E-05 948256E-05 885696E-05 873865E-05 9531E-05 630647E-05 760422E-05 5'-Methylthioadenosine 000018993 0000155452 0000167959 0000146641 0000162035 0000153662 0000151593 313573E-05 0000142138 0000163285 0000109505 0000135923 0000131099 0000116725 0000127975 0000132792 0000126617 0000109543 683869E-05 950363E-05 Adenosine 0001072302 0000899301 0001041007 000087809 0000970633 0000950594 000097192 0000188729 0000795593 0000908517 0000531343 0000715461 0000682168 0000675647 0000722452 0000664133 0000692624 0000629121 0001791366 0001996959 Allantoin 0000221367 0000225919 0000216417 0000190281 0000236115 0000219002 0000212632 602317E-05 0000226475 0000192576 0000168051 0000188469 0000184625 0000180906 0000198394 0000204099 0000189491 000019356 0000140102 000013262 Alpha-Tocopherol 593449E-06 134001E-05 106847E-05 370984E-05 574159E-06 813965E-05 138827E-05 16687E-05 152434E-05 917312E-05 670829E-05 641623E-05 454901E-05 177078E-05 259526E-06 752339E-06 176803E-05 1169E-05 711875E-06 351625E-05 611882E-05 0000574405 0000378189 0000333778 000300062 415396E-06 668252E-05 286994E-05 000050631 26944E-06 Beta-Alanine 0002205449 0002510367 000206528 0002472625 0002456336 0001929858 0002027126 0002006619 0002186562 0001861756 Bilirubin 669179E-05 723296E-05 823965E-05 56052E-05 81434E-05 613223E-05 420862E-05 160804E-05 577599E-05 648485E-05 528624E-06 428748E-05 344038E-05 200075E-05 484052E-05 330321E-05 406596E-05 430735E-05 549292E-05 993497E-05 Caproic acid 0000151114 0000106043 9702E-05 0000120947 0000120402 881612E-05 996179E-05 923383E-06 0000166486 929457E-05 962145E-05 865797E-05 0000103153 000015356 0000133151 904169E-05 0000105165 0000152852 0000104283 000013314 Carnosine 0004686325 0003704618 0000700967 0003273818 0003450216 0006723351 0003598136 0004483878 0003507013 0007805252 Cholesteryl acetate 824817E-06 0000140472 0001432952 0000189565 0000226352 127471E-05 0000403233 0000122101 0000290589 212136E-05 Cinnamaldehyde 0000658332 0000218279 0000198817 0000199326 0000184467 0000175741 0000170669 45335E-05 0000533785 0000270896 0000263062 000019643 0000564204 0000354629 0000228979 0000187269 0000177338 0000213287 0000172533 0000170384 Citramalic acid 157508E-05 0000869517 0000240467 000026798 0000294151 147683E-05 471156E-05 189271E-05 0000973372 104969E-05 Citrulline 0008022071 0006145785 0001584775 0005588462 0005786941 0010287794 0006479196 0007534824 0005686704 0011335861 Creatine 0147431671 0160495449 0133153 0160892095 0158287481 0130119564 0137270255 0134030892 0149940601 0124589738 Diethanolamine 0001280375 0001081239 0001463809 000117873 0001252558 0001133343 0001045737 0001268019 0001188344 0000961182 000154771 0001148799 0001680543 0001410923 0001109675 0001298576 0001236232 0002633416 0000833665 0002121257 0001082433 000131864 0001143244 0001476041 0001223054 0001150022 000100787 0001362053 0001661622 0001166478 Dihydrouracil 938036E-05 0001062448 0000304155 0001194565 0001099198 0000687281 0000629217 0000587684 0000453473 0000596677 D-Mannose 0002321991 0002057034 0001928615 0001941756 0002137675 0001879366 000193463 0001288034 0001929329 000206635 0001762112 0001941395 0001730435 0001747446 0002020981 0001864715 0001753801 0001813614 0000360861 0000403439 0000207145 0000283518 0000651502 0000293575 0000350675 38529E-05 0000529663 0000467949 0000230854 328242E-05 Ethanolamine 396336E-05 31555E-05 397196E-05 331573E-05 319992E-05 390119E-05 373653E-05 354203E-05 611233E-05 638557E-05 Gamma-Linolenic acid 000084552 0000628204 0000686616 0000633177 0000678 0000637131 0000448498 0000149485 000055796 0000631195 0000505458 0000525342 0000498317 0000491444 0000501866 0000597501 0000519606 0000518782 0000236466 0000308245 Glycerol 3-phosphate 0000271215 0000305137 0000273107 0000278628 0000286308 0000134925 0000231552 0000199534 0000263076 0000123132 Glycerophosphocholine 0068629278 0041281232 0011683153 0032032711 0038738249 00390296 0036598693 0057291382 0035225075 0077419934 Glyceryl monoacetate 0001633504 0000986742 0000924177 0000890552 0000963904 0000924909 0000924103 76392E-05 0001017293 0001179902 0001099576 0000874087 0000970694 0000845919 0001001545 0000665004 0000924537 0000911161 0000755476 0000796377 Glycine 0000253168 0000275547 000022422 0000254289 0000231929 0000240756 000028093 0003736974 0000322573 0000228529 0000299428 0000256891 000034766 0000282775 0000337496 0000289844 0000308366 0000346276 0000411865 0000281862 0002160173 0001137338 0000352529 0001098996 0001146494 0002449828 0001641776 0001974003 0000952941 0002688673 Guanidoacetic acid 0003260195 0002748031 0002855426 000350245 0002723925 0003136879 0003059495 0002644352 0003088439 0002816563 0002637659 0003071188 0003433961 0003738923 0002674958 0002778378 0002728875 000337222 0002951746 0003402153 0003375998 0006318555 0007944521 0006720608 0006705483 000234461 0004055963 0003355091 000700559 0002102561 Guanine 775777E-06 0001148036 0001512018 0001054756 0001077071 0003066804 0002557925 0002212484 0001105889 0002468301 Guanosine 00011785 0001156223 0001132171 0001092889 0001162192 000116458 0001250196 000100215 0001105234 0001160763 0001014205 0000977875 0001025511 0001104099 0001078833 0001052429 0001059847 0001049823 0001208257 0001263734 Heptanoic acid 602E-05 667537E-05 73813E-05 48109E-05 58092E-05 617977E-05 632939E-05 931662E-05 965134E-05 836026E-05 Histamine 559714E-05 631062E-05 329519E-05 411718E-05 504589E-05 446623E-05 430556E-05 412881E-05 506082E-05 517354E-05 473051E-05 547521E-05 560233E-05 436039E-05 462421E-05 467393E-05 539745E-05 474984E-05 0000126514 0000122659 Homogentisic acid 0002332481 0002065416 0001938353 0001949823 0002145493 0001887807 000193463 0001300396 0001937534 000208142 0001769035 0001949267 0001738552 0001756439 0002037957 0001864715 0001764033 0001822259 0000362623 0000403439 Hypoxanthine 0057634933 0061126204 0062931951 0061749785 0062083525 0062187274 0061118025 0062331085 0053895168 0055622694 002192967 001856851 0030162362 0018519056 0018695589 0032057545 0029876247 0034416257 0016041724 0039633658 Indole-3-methyl acetate 0000206831 0000160982 0000177808 0000169646 0000178002 0000163946 0000166459 567017E-05 000016492 0000184133 0000131104 0000147621 0000147784 0000141798 0000148435 0000140009 000014036 0000149699 837375E-05 0000100248 Indoleacetic acid 0000313349 0000227576 0000259031 0000231205 0000253381 0000224072 0000194457 552517E-05 0000210072 0000242549 000015451 0000163861 0000157486 000013903 0000165811 0000136815 000015432 0000164825 482938E-05 56002E-05 Inosine 0002735023 0003030805 0002954954 0002810337 0002975241 0002847907 0002967922 0002457979 0002972778 0002897171 0002642111 0002608286 0002864838 0002816169 0002770398 0002735478 0002739322 0002833719 0002575295 0002614858 0003063731 0001366731 0001555369 0001425227 0001443257 0002061217 0002276671 0002611557 0001093343 0002496812 L-Acetylcarnitine 0035986176 0029378525 0033985385 0038844303 0031099277 0081247962 0048907149 0042633985 0035826057 0045529316 L-Alanine 0000636044 0000724255 0000656183 0000798355 0000674335 0000687045 0000785875 0004312168 0000826658 0000657902 0000808783 0000670125 0000860819 0000728668 0000806211 0000769155 0000793468 0000890495 0000827093 0000655108 0002339785 0001655759 000086048 000162057 0001594785 0002665516 0001923394 0002132972 0001449405 0002729099 L-Allothreonine 0000231938 0000206277 0000152807 0000235749 0000151501 0000202831 0000235744 0001797937 0000250989 0000210473 0000247235 0000191516 0000277282 0000246372 0000266723 000023851 0000251982 0000297868 0000203068 0000192464 683617E-06 0000837012 559114E-06 0000896652 00009635 0001453202 0001066652 0001194456 0000950263 0001703753 L-Arginine 0004825647 0005259241 0003922684 0005373276 0004071555 0004264651 0005351927 0047362488 0005830668 0004370774 0005830566 000457759 0006582433 0005541638 0006231588 0005634847 0006394105 0006463527 0007636144 0005426768 0035968147 0023223609 0006129133 0020934841 002037276 0029360137 0030646788 0032925661 0023694999 003178121 L-Asparagine 0000170533 0000208614 0000139283 0000209055 0000179632 0000172618 0000199592 472985E-05 0000205007 0000169979 0000208292 000017114 0000249259 0000195894 0000217255 0000199031 0000247768 0000258436 0000216779 000015535 350871E-05 0001010037 0000224822 0000848508 0000913961 406133E-06 820076E-06 265063E-05 000073673 668088E-05 L-Carnitine 000020962 23757E-05 0018370453 665929E-05 0019284285 0019409055 289251E-05 0044530086 0021636694 0019185409 0158400517 0145601854 0094530853 0146409188 0152666767 0120317185 0138473456 0146854625 01417805 0142145041 L-Glutamic acid 0002661631 000248326 000021808 0002022425 0002170009 0005788489 0001938868 0002662637 0002166499 0006328201 L-Glutamine 0015888436 0011773629 0003416132 0010976384 0011400416 0016431236 0011923513 0014287574 0011366286 0018846761 L-Histidine 0001213608 0001255462 0000843415 0001173404 0001094222 0000942037 0001083231 0007324944 0001153128 0000867043 0001284289 0000949977 0001225472 0001232969 0001249406 0001096289 0001179867 0001337635 0001341818 0000996979 0004976268 0004571921 0001842808 0004192274 0003545546 0007574885 0003849292 0005053343 0004570907 0008340111 L-Homoserine 0000247259 0000248619 0000187572 000029335 0000175876 0000228705 0000283219 0002380312 0000313952 0000251571 0000303876 000024797 0000328959 0000294269 0000311824 0000300278 0000322109 0000364768 0000251309 0000220528 0001869192 0001258883 000046817 0001261352 0001318581 0002078719 000148913 0001680445 0001223797 0002407293 L-Isoleucine 0010695449 0011622942 0013238348 0011198808 0010740532 0010164366 0010071433 0009466948 0011066039 00064565 Lithocholyltaurine 180685E-05 116578E-05 900936E-06 137674E-05 160327E-05 126803E-05 33754E-06 511756E-07 9758E-06 139834E-05 L-Lysine 0000321681 0000311125 000020111 0000286612 0000190554 0000196176 0000325655 0007774559 0000388824 0000209924 0000318146 0000226801 0000398498 0000303224 0000435209 0000323037 0000400909 0000389016 0000492018 0000278342 0005370225 0003439114 0000502543 0002924322 0003091915 0008534562 0004003611 0005675298 000338816 0009052395 L-Methionine 0000956161 0000928656 000083631 0000896574 0000892658 0000848632 0000962982 0002819782 0000929266 0000955308 0001008285 0000880255 0000974013 0001020489 0000977661 000096011 0000983683 0001097174 0000911018 000088762 000209507 0001697515 0002040998 0001614854 0001629312 0002456791 0002575684 0002370652 0001476308 0002234787 L-Norleucine 0000164215 0000101021 31585E-05 724501E-05 388078E-05 38659E-05 0000105003 610345E-05 241497E-05 765396E-05 214762E-05 702011E-05 601258E-05 536346E-05 158124E-05 60417E-05 702473E-05 453324E-05 797736E-05 35078E-05 560688E-05 0008247422 76848E-06 0007966337 0007851288 0009325801 0009500537 0009081614 0007467598 0007789684 L-Phenylalanine 0007912018 0007210878 0006875524 0006790256 0007062423 000714932 0007025305 0005557102 0006823122 0007332416 0004290157 0004691845 000742438 0004732934 0004554421 0002867847 0005343293 0004544155 0004652348 0003233056 L-Proline 0016455892 0016771146 001533133 0016292514 0015807855 0015685412 0017384064 005530902 0016851116 0016322464 0017011379 0015810078 001747915 0015578067 0017363635 0016956604 0017327394 0017818706 0015364629 0014032286 0059094362 0044583084 0036038443 0045706918 0045695625 0068774896 0055442467 0058165896 0045040188 0067576286 L-Serine 0000204508 0000252674 0000216246 0000241049 0000220649 0000246748 0000213881 0001936224 0000291196 0000207524 0000295049 0000230761 0000325756 0000252951 0000301486 0000264203 0000280973 0000329626 000025793 0000173395 0001400001 0001155775 0000355251 0001075142 0001112239 000155834 0001084166 0001228709 0001076765 0001829515 L-Threonine 0000263587 0000266251 0000200485 0000306265 0000187825 0000243788 0000292867 0002459756 0000323919 0000263149 0000322128 0000265062 0000349616 0000307334 0000332289 0000319528 0000338969 0000384623 0000267286 0000229703 0001866949 0001253818 0000465442 0001248062 000130924 0002076895 0001492429 0001677495 0001201461 0002401373 L-Tryptophan 0007675749 0006844263 0006473921 0006153103 0006489004 0006829162 0006703333 0002179084 0006538799 0007196999 0000980505 0001927292 0002182515 0001887186 0001863639 0001503891 0002052491 0001439272 000222726 0000859936 L-Tyrosine 0001729126 0001457895 0001558445 0001583187 0001427936 000157353 0001536628 0001589912 0001466576 0001565318 0001580375 0001346626 0001596616 000172856 0001481314 000145276 0001675789 000165475 0001659795 0001711485 0001069271 0001671135 0001304616 0001515062 0001569394 0001022379 0001269003 0001287316 0001587828 000109077 Lumichrome 0000127125 0000100742 0000102323 758303E-05 0000102022 876343E-05 81768E-05 231742E-05 916206E-05 000011376 785734E-05 724795E-05 773845E-05 72068E-05 853971E-05 693649E-05 83457E-05 81539E-05 594566E-05 667407E-05 L-Valine 0897677166 0906677365 0894237684 0907582978 0890672249 0891049775 0907665866 0728529734 0885328556 0888569951 0866176744 0867399653 0855762974 0861429615 0858344645 0859059256 0860794295 0854225954 0859032403 0859756277 Methyl jasmonate 0000574852 0000414179 0000469579 0000418178 0000457367 0000425004 0000408618 0000242369 0000394936 0000474389 0000389353 0000390466 0000404907 0000390974 000040136 0000699802 0000394105 0000408266 0000135492 0000147807 Methylguanidine 000024304 0000177705 000019013 0000170985 0000197543 0000186248 0000179921 49396E-05 0000168484 0000194396 000016869 0000170733 0000154018 0000161736 0000172496 0000171403 0000173478 0000175979 0000118896 0000132808 N-Acetyl-D-glucosamine 172711E-05 522632E-05 481454E-05 261908E-05 176695E-05 188963E-05 907281E-05 000021478 654412E-05 303391E-05 207437E-05 399862E-05 487742E-05 268699E-05 277098E-05 813113E-05 427111E-05 135479E-05 23882E-05 315609E-05 N-Acetyl-L-aspartic acid 0001391377 0001499162 0001399943 0001065811 0001265238 0001123277 0001330403 0000405606 0001318514 0001471169 0001252032 0001217232 000154803 0001278807 0001402327 0001564558 0001471338 0001393142 0001606108 0001433938 N-Acetylputrescine 559767E-05 407189E-05 341805E-05 273614E-05 356641E-05 152949E-05 400084E-05 197423E-05 456481E-05 322201E-05 546775E-05 348327E-05 369141E-05 253581E-05 366562E-05 593183E-05 385047E-05 563726E-05 184618E-05 218331E-05 N-Acetylserotonin 0000130587 0000106449 0000104989 0000101108 0000118563 000010279 63962E-05 206252E-05 885235E-05 940101E-05 798201E-05 879779E-05 761254E-05 825021E-05 967474E-05 829405E-05 921778E-05 841306E-05 944874E-05 0000103964 N-Alpha-acetyllysine 0000727617 0000570183 0000240328 0000607835 0000618002 0000862843 000064923 0000708595 0000635248 000089493 Niacinamide 0005508261 0018247674 0068187667 0017775986 0017244231 0008536814 0023200231 00115636 0023703684 0006342385 N-Methyltryptamine 0004825841 000527166 0003931056 0005372609 0004075756 0004269506 0005354735 0047362279 0005834141 0004377997 0005834727 0004580105 0006584589 000554734 0006238373 0005645841 0006403842 0006465363 0007639551 0005417847 0035982909 0023430454 0006170874 0021108704 002051136 0029364988 003066516 0032922408 0023889023 0031807752 Pantothenic acid 0000228672 0000246165 0000204038 0000222064 0000214885 0000233349 0000205075 0000475525 0000232549 0000202578 0000204915 0000187258 0000217364 0000210449 0000223747 0000201597 0000202785 0000222843 0000225979 0000211297 Paraxanthine 0002276533 0002015377 0001899906 0001898298 0002104964 0001841138 0001878983 0001254036 0001896754 0002015344 0001740639 0001906328 0001695415 0001705471 0001975609 0001805707 0001726894 0001763494 0000356263 0000397016 0000200989 0000274601 0000629 0000281943 0000309888 0000467584 0000497177 0000376346 0000207339 0000355909 Phenylpyruvic acid 414774E-05 326372E-05 27344E-05 271637E-05 313491E-05 346806E-05 317648E-05 282343E-05 401355E-05 219825E-05 Pipecolic acid 630371E-05 711712E-05 63382E-05 987754E-05 666327E-05 781071E-05 772131E-05 0000121839 0000133698 721668E-05 0000112585 72133E-05 685643E-05 66246E-05 627237E-05 719315E-05 663842E-05 822106E-05 754699E-05 305405E-05 0161541703 0190230295 0250591024 0194059878 0191820582 0160998184 0176365551 0164466157 0196099798 0144281029 Propanal 0000377086 0000245388 0000288603 0000290672 0000284263 0000196372 0000195526 15608E-05 0000293092 0000257838 000022584 0000204696 0000235215 0000275217 0000192774 0000245791 0000206719 0000300889 000022321 0000329187 Salicylamide 0000474574 0000464641 0000404954 0000432443 0000473582 0000425452 0000473199 362673E-05 0000385837 0000453886 0000327547 0000413264 0000337455 0000357398 0000340262 0000386176 0000382013 000035498 0000243744 0000273798 410492E-05 0000487124 390377E-05 0000524405 0000459229 0000123432 0001395545 0001096289 0000402517 0002227583 Sarcosine 0000559995 0000642956 0000579023 0000695302 0000596903 0000607621 0000701588 0003347108 0000699739 0000578151 0000704452 0000600919 0000729411 0000639243 0000700743 000066223 0000689505 0000773489 0000752207 0000583887 0002095188 000242373 0001991663 0002410421 0002395592 0001730441 0001918793 0001896032 0002199591 0001660894 Spermidine 244869E-06 520508E-05 112661E-05 176112E-05 43262E-05 18158E-06 181588E-06 174433E-06 0000103022 812637E-07 Succinic acid 919068E-05 722136E-05 0000128258 698946E-05 687334E-05 0000135705 0000119684 0000152597 40091E-05 0000163829 Theobromine 0002248245 0001992458 0001887395 0001877025 0002095379 0001818989 0001857957 000124367 0001888485 0001996397 0001721952 0001884532 0001685318 0001697818 0001963764 0001783448 0001707219 0001753105 0000351578 0000397012 Thymidine 425501E-05 393716E-05 267326E-05 307666E-05 352045E-05 364024E-05 313612E-05 229673E-05 336845E-05 365513E-05 307433E-05 209819E-05 367143E-05 262333E-05 314494E-05 276371E-05 294944E-05 244E-05 0000235312 317819E-06 trans-Cinnamic acid 0000137161 851875E-05 0000125396 521316E-05 76449E-05 860615E-05 0000179193 992539E-05 652337E-05 49288E-05 Trigonelline 0000747572 0000668234 0000653791 0000728239 0000812906 0000801075 0000716144 0000515543 0000748873 0000701542 0000684564 0000644904 0000845982 0000696147 0000609145 0000672123 0000718566 0000737173 0019084188 0020077686 0000869621 0001744538 0002109069 0001457502 0001295283 0000467421 000076066 000051489 0001319108 0000299915 Trimethylamine 0000597585 0000460809 0000557971 0000507244 0000479588 0000505516 0000508104 0000301373 0000489466 0000570524 0000453509 0000431592 0000454966 0000477706 0000464742 0000449358 0000513646 0000484236 00004476 000049392 Tryptophanamide 449947E-06 169716E-05 115642E-05 171583E-05 109345E-05 130647E-05 791469E-06 438551E-06 122489E-05 534233E-06 Uracil 0000967275 0000888648 000092817 0000805891 0000929782 0000834342 0000798527 000036734 0000838791 0000801631 0000627969 0000731509 0000638268 0000623898 0000768442 0000725233 0000666708 0000704848 0000559163 0000531364 151321E-05 0000272225 50945E-05 0000302785 0000316393 0000783596 00006765 0000671511 0000417834 000067019 Uridine 528986E-05 558025E-05 532635E-05 497876E-05 535302E-05 49582E-05 456484E-05 243786E-05 514291E-05 446315E-05 409126E-05 422874E-05 383812E-05 380924E-05 471414E-05 453871E-05 380229E-05 384168E-05 363241E-05 30557E-05 Urocanic acid 0000798894 0001025627 0000782276 0000937449 0001345914 0001506385 0000471942 0000371658 0000459654 0000299379 0000544826 0000510725 000070877 000069191 0000481034 0000888943 0000997461 0001257519 0000551615 0001066642 5-Hydroxylysine 166081E-06 341627E-05 17533E-05 239382E-05 247767E-05 343562E-07 355901E-06 150464E-06 519224E-05 185799E-06 Glycoaldehyde dimer 0012106977 0008189114 0009022204 0009664427 0009160604 0008819193 0008147106 0002732848 0007918076 0009983331 0007463088 0007423306 0007739256 0009201059 0008859848 0009357187 0007187413 0008379891 0003784568 0004019565 0000601494 0001719787 0003248525 0001796229 0001541766 0000820903 0001069716 000071552 0001529161 0000614637 Mono Methyl gluataric acid 0000103445 553619E-05 427038E-05 391695E-05 482192E-05 544557E-05 48277E-05 108256E-05 798432E-05 55295E-05 581028E-05 483253E-05 686303E-05 503197E-05 755887E-05 395319E-05 494668E-05 414723E-05 466825E-05 441176E-05 N-acetyltryptophan 178223E-05 291346E-05 244715E-05 226297E-05 199249E-05 218581E-05 285191E-05 237574E-05 856721E-06 554923E-06 N,N-Dimethylphenethylamine 73469E-05 428926E-05 435628E-05 616287E-05 416965E-05 404404E-05 485516E-05 108895E-05 456091E-05 58722E-05 527773E-05 513534E-05 485668E-05 396341E-05 494393E-05 262708E-05 468559E-05 436828E-05 171824E-05 147505E-05 0000274482 0000867539 0005966642 0000856733 0000804756 0000402035 0001648137 000065377 0001231855 0000283066 N,N,N-Trimethyllysine 0006454924 0005571302 0001155938 0005145174 0006104698 0007085633 0005377499 0005760762 0007061175 0007264831 1,2-Cyclohexanedione 0000151114 0000106043 9702E-05 0000120947 0000120402 881612E-05 996179E-05 923383E-06 0000166486 929457E-05 962145E-05 865797E-05 0000103153 000015356 0000133151 904169E-05 0000105165 0000152852 0000104283 000013314 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB PubChem KEGG 17a-Estradiol HMDB0000429 68570 C02537 1-Methyladenosine HMDB0003331 27476 C02494 2,3-Dihydroxypropyl tetradecanoate 79050 CA1370 2,6-Dihydroxypyridine METPA0354 C03056 2-Aminobenzoic acid HMDB0001123 227 C00108 2-Aminophenol METPA0236 C01987 4-Heptenal diethyl acetal HMDB0032306 97750 C04067 4-Hydroxycinnamic acid HMDB0002035 637542 C00811 4-Hydroxy-L-proline HMDB0006055 69248 C01015 4-Trimethylammoniobutanoic acid HMDB0001161 134 C05543 5-Aminolevulinic acid HMDB0001149 137 C00430 5-Hydroxyindoleacetic acid HMDB0000763 1826 C05635 5-Methylcytosine HMDB0002894 65040 C02376 5'-Methylthioadenosine HMDB0001173 439176 C00170 Adenosine HMDB0000050 60961 C00212 Allantoin HMDB0000462 204 C01551 Alpha-Tocopherol HMDB0001893 14985 C02477 Beta-Alanine HMDB0000056 239 C00099 Bilirubin HMDB0000054 5280352 C00486 Caproic acid HMDB0000535 8892 C01585 Carnosine HMDB0000033 439224 C00386 Cholesteryl acetate HMDB0003822 6427285 C02530 Cinnamaldehyde HMDB0003441 637511 C00903 Citramalic acid HMDB0000426 441696 C00815 Citrulline HMDB0000904 9750 C00327 Creatine HMDB0000064 586 C00300 Diethanolamine HMDB0004437 8113 C06772 Dihydrouracil HMDB0000076 649 C00429 D-Mannose HMDB0000169 18950 C00159 Ethanolamine HMDB0000149 700 C00189 Gamma-Linolenic acid HMDB0003073 5280933 C06426 Glycerol 3-phosphate HMDB0000126 439162 C00093 Glycerophosphocholine HMDB0000086 71920 C00670 Glyceryl monoacetate 5283468 Glycine HMDB0000123 750 C00037 Guanidoacetic acid HMDB0000128 763 C00581 Guanine HMDB0000132 764 C00242 Guanosine HMDB0000133 6802 C00387 Heptanoic acid HMDB0000666 8094 C17714 Histamine HMDB0000870 774 C00388 Homogentisic acid HMDB0000130 780 C00544 Hypoxanthine HMDB0000157 790 C00262 Indole-3-methyl acetate HMDB0029738 74706 CA1231 Indoleacetic acid HMDB0000197 802 C00954 Inosine HMDB0000195 6021 C00294 L-Acetylcarnitine HMDB0000201 1 C02571 L-Alanine HMDB0000161 5950 C00041 L-Allothreonine HMDB0004041 99289 C05519 L-Arginine HMDB0000517 6322 C00062 L-Asparagine HMDB0000168 6267 C00152 L-Carnitine HMDB0000062 2724480 C00318 L-Glutamic acid HMDB0000148 33032 C00025 L-Glutamine HMDB0000641 5961 C00064 L-Histidine HMDB0000177 6274 C00135 L-Homoserine HMDB0000719 12647 C00263 L-Isoleucine HMDB0000172 6306 C00407 Lithocholyltaurine HMDB0000722 53477716 C02592 L-Lysine HMDB0000182 5962 C00047 L-Methionine HMDB0000696 6137 C00073 L-Norleucine HMDB0001645 21236 C01933 L-Phenylalanine HMDB0000159 6140 C00079 L-Proline HMDB0000162 145742 C00148 L-Serine HMDB0000187 5951 C00065 L-Threonine HMDB0000167 6288 C00188 L-Tryptophan HMDB0000929 6305 C00078 L-Tyrosine HMDB0000158 6057 C00082 Lumichrome METPA0216 5326566 C01727 L-Valine HMDB0000883 6287 C00183 Methyl jasmonate HMDB0036583 5367719 C11512 Methylguanidine HMDB0001522 10111 C02294 N-Acetyl-D-glucosamine HMDB0000215 439174 C00140 N-Acetyl-L-aspartic acid HMDB0000812 65065 C01042 N-Acetylputrescine HMDB0002064 122356 C02714 N-Acetylserotonin HMDB0001238 903 C00978 N-Alpha-acetyllysine HMDB0000446 192590 C12989 Niacinamide HMDB0001406 936 C00153 N-Methyltryptamine HMDB0004370 6088 C06213 Pantothenic acid HMDB0000210 988 C00864 Paraxanthine HMDB0001860 4687 C13747 Phenylpyruvic acid HMDB0000205 997 C00166 Pipecolic acid HMDB0000070 849 C00408 Propanal HMDB0003366 527 C00479 Salicylamide HMDB0015687 5147 CA1193 Sarcosine HMDB0000271 1088 C00213 Spermidine HMDB0001257 1102 C00315 Succinic acid HMDB0000254 1110 C00042 Theobromine HMDB0002825 5429 C07480 Thymidine HMDB0000273 5789 C00214 trans-Cinnamic acid HMDB0000930 444539 C00423 Trigonelline HMDB0000875 5570 C01004 Trimethylamine HMDB0000906 1146 C00565 Tryptophanamide HMDB0013318 89366 C00977 Uracil HMDB0000300 1174 C00106 Uridine HMDB0000296 6029 C00299 Urocanic acid HMDB0000301 736715 C00785 5-Hydroxylysine HMDB0000450 4433 C01211 Glycoaldehyde dimer NA NA C00266 Mono Methyl gluataric acid NA NA N-acetyltryptophan HMDB0013713 700653 C03137 N,N-Dimethylphenethylamine HMDB0032243 86536 C04203 N,N,N-Trimethyllysine NA NA C03793 1,2-Cyclohexanedione HMDB0031344 0 C03739 METABOLITES_END #END