#METABOLOMICS WORKBENCH cmartias_20210927_005658 DATATRACK_ID:2867 STUDY_ID:ST001970 ANALYSIS_ID:AN003212 PROJECT_ID:000000 VERSION 1 CREATED_ON October 25, 2021, 11:41 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 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: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 plasma, milk and feces ST:STUDY_TITLE using 1H-NMR and UHPLC-HRMS:MS/milk 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: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 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 - L_200_P1_1 Protocole:P1 RAW_FILE_NAME=L_200_P1_1 SUBJECT_SAMPLE_FACTORS - L_200_P1_2 Protocole:P1 RAW_FILE_NAME=L_200_P1_2 SUBJECT_SAMPLE_FACTORS - L_200_P1_3 Protocole:P1 RAW_FILE_NAME=L_200_P1_3 SUBJECT_SAMPLE_FACTORS - L_200_P1_4 Protocole:P1 RAW_FILE_NAME=L_200_P1_4 SUBJECT_SAMPLE_FACTORS - L_200_P1_5 Protocole:P1 RAW_FILE_NAME=L_200_P1_5 SUBJECT_SAMPLE_FACTORS - L_200_P1_6 Protocole:P1 RAW_FILE_NAME=L_200_P1_6 SUBJECT_SAMPLE_FACTORS - L_200_P1_7 Protocole:P1 RAW_FILE_NAME=L_200_P1_7 SUBJECT_SAMPLE_FACTORS - L_200_P1_8 Protocole:P1 RAW_FILE_NAME=L_200_P1_8 SUBJECT_SAMPLE_FACTORS - L_200_P1_9 Protocole:P1 RAW_FILE_NAME=L_200_P1_9 SUBJECT_SAMPLE_FACTORS - L_200_P1_10 Protocole:P1 RAW_FILE_NAME=L_200_P1_10 SUBJECT_SAMPLE_FACTORS - L_200_P3_1 Protocole:P3 RAW_FILE_NAME=L_200_P3_1 SUBJECT_SAMPLE_FACTORS - L_200_P3_2 Protocole:P3 RAW_FILE_NAME=L_200_P3_2 SUBJECT_SAMPLE_FACTORS - L_200_P3_3 Protocole:P3 RAW_FILE_NAME=L_200_P3_3 SUBJECT_SAMPLE_FACTORS - L_200_P3_4 Protocole:P3 RAW_FILE_NAME=L_200_P3_4 SUBJECT_SAMPLE_FACTORS - L_200_P3_5 Protocole:P3 RAW_FILE_NAME=L_200_P3_5 SUBJECT_SAMPLE_FACTORS - L_200_P3_6 Protocole:P3 RAW_FILE_NAME=L_200_P3_6 SUBJECT_SAMPLE_FACTORS - L_200_P3_7 Protocole:P3 RAW_FILE_NAME=L_200_P3_7 SUBJECT_SAMPLE_FACTORS - L_200_P3_8 Protocole:P3 RAW_FILE_NAME=L_200_P3_8 SUBJECT_SAMPLE_FACTORS - L_200_P3_9 Protocole:P3 RAW_FILE_NAME=L_200_P3_9 SUBJECT_SAMPLE_FACTORS - L_100_P4_1 Protocole:P4 RAW_FILE_NAME=L_100_P4_1 SUBJECT_SAMPLE_FACTORS - L_100_P4_2 Protocole:P4 RAW_FILE_NAME=L_100_P4_2 SUBJECT_SAMPLE_FACTORS - L_100_P4_3 Protocole:P4 RAW_FILE_NAME=L_100_P4_3 SUBJECT_SAMPLE_FACTORS - L_100_P4_4 Protocole:P4 RAW_FILE_NAME=L_100_P4_4 SUBJECT_SAMPLE_FACTORS - L_100_P4_5 Protocole:P4 RAW_FILE_NAME=L_100_P4_5 SUBJECT_SAMPLE_FACTORS - L_100_P4_6 Protocole:P4 RAW_FILE_NAME=L_100_P4_6 SUBJECT_SAMPLE_FACTORS - L_100_P4_7 Protocole:P4 RAW_FILE_NAME=L_100_P4_7 SUBJECT_SAMPLE_FACTORS - L_100_P4_8 Protocole:P4 RAW_FILE_NAME=L_100_P4_8 SUBJECT_SAMPLE_FACTORS - L_100_P4_9 Protocole:P4 RAW_FILE_NAME=L_100_P4_9 SUBJECT_SAMPLE_FACTORS - L_100_P4_10 Protocole:P4 RAW_FILE_NAME=L_100_P4_10 #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Milk #TREATMENT TR:TREATMENT_SUMMARY P1 : Milk:MeOH:CHCl3 1:1:1 P3: Milk:MeOH:CHCl3 1:2.5:2.5 P4: Milk:H2O:MeOH:CHCl3 TR:TREATMENT_SUMMARY 1:3:4:6 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Phenomenex CH:COLUMN_NAME Phenomenex Kinetex XB-C18 (1.7µm 100 A 150x 2.1mm) #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 L_200_P1_1 L_200_P1_2 L_200_P1_3 L_200_P1_4 L_200_P1_5 L_200_P1_6 L_200_P1_7 L_200_P1_8 L_200_P1_9 L_200_P1_10 L_200_P3_1 L_200_P3_2 L_200_P3_3 L_200_P3_4 L_200_P3_5 L_200_P3_6 L_200_P3_7 L_100_P4_1 L_100_P4_2 L_100_P4_3 L_100_P4_4 L_100_P4_5 L_100_P4_6 L_100_P4_7 L_100_P4_8 L_100_P4_9 L_100_P4_10 Factors Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P1 Protocole:P3 Protocole:P3 Protocole:P3 Protocole:P3 Protocole:P3 Protocole:P3 Protocole:P3 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Protocole:P4 Ciliatine 590281E-05 893766E-05 708772E-05 149338E-05 57978E-05 815095E-05 231818E-05 455447E-05 414198E-05 682724E-05 3-Hydroxycapric acid 0000188919 0000201436 0000195 0000200597 0000232737 0000235397 0000123502 0000218858 0000240911 000021819 0000209558 0000221901 0000106 0000163413 680174E-05 0000131642 0000204876 000040088 0000430098 0000398596 00004178 0000376437 0000370679 0000339121 0000385363 000045266 0000307529 2-Hydroxybutyric acid 0000640546 0000806456 0000813973 0000807654 0000927754 0000768519 0000941782 0001127892 0000958998 0001178335 0001214516 0001175979 0001199074 000120702 0001191595 0001057335 0001147277 3-(2-Hydroxyphenyl)propanoic acid 0000116756 000012116 0000121489 0000123036 0000104873 000011132 0000103937 0000101483 0000124158 899881E-05 826632E-05 98553E-05 385305E-05 834883E-05 924449E-05 871011E-05 957291E-05 841952E-05 805825E-05 588739E-05 0000119328 757559E-05 481938E-05 621724E-05 664751E-05 778443E-05 855373E-05 3-Methylglutaric acid 0000832404 0000703568 0003160162 0000749028 0000622656 00006767 0000714474 0000624558 0000825864 0000803421 000076973 0000767118 0000344166 0000730551 0001288563 0001279245 0000907834 0003624763 0004833188 0002003361 0003511852 0003695766 0001184975 0003648891 000219514 0006151365 0002535816 3-Sulfinoalanine 0001952701 0002244838 000243706 00021927 0003267379 0002470618 0001882022 0001944697 0001810083 0001491259 0001161273 0002060376 0000633408 0001660478 0001776153 0001583565 0001591171 000142361 0000941833 0000615314 0000645056 0000525137 0000485815 000031918 0000588067 0000499429 0000875088 Ureidopropionic acid 0000345802 0000377733 0000341426 0000412722 0000361783 0000365087 0000351912 0000373299 0000362628 0000409159 0000399235 0000388926 0000177883 0000376317 0000388917 0000373778 0000406508 0000399201 0000371449 0000369361 000039648 0000361954 00004156 0000416637 0000382821 0000424579 0000310266 4-Acetamidobutanoic acid 0000657456 0000755149 0000668958 0000614129 0000769494 0000739598 0000727469 0000794418 0000754601 0000892744 0000686747 0000724679 0000665818 0000709792 0000836615 0000666987 0000847773 0000964974 0000826632 0000998824 0000994345 0001040534 0000996874 0000992256 0001054194 000085031 0000996059 4-Hydroxy-L-proline 0000273428 000029481 0000276526 0000291413 0000254603 0000291022 0000261496 0000291673 0000268304 0000285904 0000261555 0000287241 000012486 0000259543 000027466 0000288504 000029055 0000345771 0000340668 0000311094 0000333523 0000343191 0000344727 0000327918 0000334522 0000352479 0000287183 p-Hydroxyphenylacetic acid 469906E-05 564967E-05 413584E-05 53912E-05 521575E-05 385916E-05 504184E-05 480834E-05 559959E-05 50932E-05 Ketoleucine 0001286503 0001195647 0001183087 0001120465 0001001781 0001116947 0001181954 0001164862 0001207244 00011557 0001012641 0001033214 000056111 0001039859 0001030271 0001032647 0001003601 0000740635 0000961991 0000756873 0000778496 0000895321 0000868715 0000833617 0000808379 0000730761 0000836158 4-Methylcatechol 383923E-05 437558E-05 469823E-05 382272E-05 474095E-05 376447E-05 420635E-05 46235E-05 383805E-05 579311E-05 Pyroglutamic acid 0001960319 0001765031 0002428939 0002409676 0001760609 0002283874 0002379061 0002281416 0002010066 0002859332 0002201129 0002320189 0002156197 0002389471 0002502594 0002765558 0002659352 000372861 0003157379 0002858994 0003441429 0003584477 0002947041 0002832481 0003701231 0003852149 0003120566 ADP-glucose 163416E-05 167778E-05 124962E-05 137298E-05 130936E-05 120466E-05 112054E-05 168152E-05 119825E-05 157469E-05 0000274309 0000259648 000024225 0000257828 0000222515 0000245571 0000261699 0000252511 0000275559 0000252071 Adenosine monophosphate 569789E-05 548231E-05 595926E-05 651358E-05 616017E-05 582825E-05 688603E-05 674487E-05 688839E-05 932609E-05 0000109244 939667E-05 0000317098 0000100145 995951E-05 0000104787 9985E-05 0000142045 0000123801 0000212955 0000197831 0000177144 0000198021 0000177175 000021802 0000120323 0000182321 Allantoin 0002569803 0002293002 0002103343 0002151065 0002276197 0002247909 0002043642 0001899254 0002058553 0001571568 0001222307 0001452595 0000476541 0001205772 0001253754 0001292391 0001314025 0001823647 0002464159 0001420296 0001362954 0001631863 000151321 0001503375 0001311206 0002141869 00017087 Azelaic acid 0006652796 0006492194 0007099692 0006438733 0005671213 0005659725 0006410166 0005357297 0006587928 0005616855 0005754629 000536328 0002613484 0005277946 0007814208 0007311005 000748448 0026960499 0028282243 0021090763 0022754002 0023557599 0025354657 0023101692 0023599529 0031088394 0021826077 Benzyl alcohol 0010527524 001103872 0010361644 0009867529 0010386469 0009890662 0010065123 0009839618 0010793884 00080567 0006946727 0008121441 0003492225 0007887248 0008194858 0007918036 0007918322 Biotin 0000609921 0000742818 0000683524 0000716606 0000663699 0000669127 0000672351 0000654028 0000652567 0000706316 0000617001 0000675358 0000301428 0000670089 0000713712 0000668751 000067382 0000684296 0000611958 0000588476 0000560568 0000597726 000067294 0000538782 0000596446 0000656687 0000571021 Pyrocatechol 0001787897 0001877201 0001765232 000167923 0001763588 0001649341 0001692864 0001671022 0001748204 0001466864 0001198001 0001409022 0000610303 0001390475 0001356239 000140373 0001385729 0001163724 0001465516 0001057136 0001086644 0001212255 0001055972 000106158 0001069834 0001280193 0001297646 Citramalic acid 517199E-05 707217E-05 171803E-05 481639E-05 884766E-05 0000100597 54198E-05 933212E-05 801705E-05 367656E-05 Citrulline 000040569 0000468746 0000387471 0000476018 0000415045 0000419563 0000401753 0000451527 000040015 000045173 0000501025 0000467376 0000296356 0000449817 0000426934 00004646 0000460163 000055943 0000498637 0000542532 0000575986 0000534066 0000548576 0000549114 0000530479 0000523655 0000438723 Creatine 318675E-05 242757E-05 208465E-05 900514E-06 313952E-05 210786E-05 215291E-05 223277E-05 355691E-05 339821E-05 Creatinine 0000149104 000014787 00001325 0000158933 0000143613 000014962 000015598 0000141917 0000166835 0000110557 770925E-05 901381E-05 513794E-05 818133E-06 929561E-05 9091E-05 960646E-05 000024544 000032542 0000225948 0000207762 0000226819 0000244288 0000242616 000020853 0000261111 0000274753 Glucosamine 6-phosphate 258663E-05 265891E-05 499087E-05 290673E-05 315378E-05 264103E-05 304241E-05 218776E-05 378864E-05 330249E-05 Glucose 6-phosphate 0001331912 0000605165 0001247032 0001449852 0001332532 000112862 0001327129 0001494934 0001366685 0001553073 0002486076 0001445112 000387044 0001457015 000170305 0001540244 0001453446 0000627938 0001450041 000118191 0000958418 0001255877 0001098711 0001024443 0001004987 0001530473 0000813804 Glucaric acid 566482E-05 0000181093 0000108447 0000124699 759258E-05 0000156685 0000115573 000010589 817148E-05 857947E-05 0000175872 0000136642 452608E-06 0000124973 0000216509 0000125496 0000201731 0000109408 0000102677 0000155808 0000110378 0000105077 0000147954 0000116618 0000159427 980345E-05 940771E-05 Dethiobiotin 476337E-06 317644E-05 20768E-05 301461E-05 278876E-05 357472E-05 378494E-05 280312E-05 46697E-06 843551E-06 O-Phosphoethanolamine 0000658217 00007014 0000653871 0000812723 0000734012 0000692119 000070979 0000764221 0000719649 0000719181 0001025512 0000687573 0001005871 0000673141 0000797843 0000691682 0000677785 0000444843 00006038 0000765479 0000608713 0000462516 0000710626 0000684302 0000698821 0000537206 0000638037 trans-Ferulic acid 0000104186 000010608 997732E-05 909782E-05 0000104593 932544E-05 0000147972 914108E-05 0000117345 907473E-05 936023E-05 853389E-05 697137E-05 987548E-05 0000106302 0000103109 915408E-05 855453E-05 787653E-05 58164E-05 775999E-05 681405E-05 952365E-05 678197E-05 719663E-05 768964E-05 74374E-05 Formyl-L-Methionyl peptide 13485E-05 873469E-06 168135E-05 103003E-05 980858E-06 107959E-05 125182E-05 888591E-06 130274E-05 937287E-06 104287E-05 877361E-06 96241E-06 940103E-06 132601E-05 102864E-05 869376E-06 254305E-05 245169E-05 246613E-05 29523E-05 251677E-05 256938E-05 263686E-05 28064E-05 233606E-05 288345E-05 Fumaric acid 339319E-05 317536E-05 672067E-06 294849E-05 254549E-05 333746E-05 355805E-05 Galactaric acid 0000523046 0001000644 0000778477 0000620318 0000614991 0000679516 00006561 0000639311 000085183 0000699496 Gluconic acid 000046977 0000530058 0000494629 0000549768 000050893 0000507572 0000533401 0000500382 0000474502 0000590471 0000568606 0000561749 0000720503 0000538217 0000527367 0000564736 0000517244 0000845709 0001030745 0001093768 0000877589 0000940206 0001056363 0000921959 0001007292 0001109015 0000824097 Alpha-D-Glucose 0021020812 0019417407 0018621832 0020705286 0020022378 0019115122 0020030316 0018654384 0019163729 001964364 0017775151 0018087551 0003685405 0014688089 0015944596 0016190113 0016395214 0036552467 0038098274 0032177778 0032973115 0035194893 0038376531 0036446344 0032780062 0041762448 0029361201 Glyceric acid 0000619746 000101526 0000916386 0001071901 0000864813 0001180401 0001154627 0001242149 0000899107 000096978 0001275258 0001119022 0000962829 0001018039 0000972268 0001207466 0001270017 0000349915 0000306861 0000302937 000033447 0000262966 0000321575 0000271042 000030883 0000254461 0000258441 Glycocholic acid 0001318071 0001488982 0001556056 0001438642 0001468403 0001396606 0001508107 0001604433 000139912 0001452284 0001334863 0001368816 0000729139 0001425353 0001359784 0001300409 0001294958 0002183781 0002385894 0002234602 000219095 0002199818 0001976321 0002117051 0002114369 00021616 0002513524 Hippuric acid 0699900401 0699800691 0698175054 0692787513 070488812 0708464208 0700210074 0690411398 0705716226 0680660614 0612765344 0669975163 0388304434 0668599939 064556225 0663822492 0672170946 0653523863 065307198 0628567294 0637609765 0667694111 0640248814 0646166188 0633743458 063475823 0672526742 Homogentisic acid 702551E-05 0000180065 407967E-05 0000185049 399275E-05 0000119636 0000154147 420335E-05 0000179459 0000119586 L-Homoserine 0000420156 0000512763 0000448582 0000499775 0000446347 0000483117 0000469714 0000496523 0000459073 0000456088 0000478436 0000501121 0000223672 0000488557 0000463275 000049386 0000498367 0000444209 0000421008 0000408332 0000423875 0000428823 0000438088 0000425941 0000409141 0000423194 0000351767 Hypoxanthine 0008605824 0009439693 000925848 0008765596 0007984918 0008205092 0009603842 0008947362 000797568 0007915891 0008384862 0013594007 0003349379 0011169082 0010057795 0012308655 0011448525 0004304867 0003883292 0005905359 000350113 0003945597 000437021 0003476979 0003376867 0002943789 0004679378 Indoxyl sulfate 0009169295 0009495763 0009354562 0008406156 0008953629 0008385852 000865326 0008409237 0008923218 0007732285 000658092 0007428198 0003203515 0007409827 0007808773 0007293136 0007184285 0006108024 00076262 0005255513 0005390517 0006190375 0005481565 0005555664 0005300755 000651243 000682252 Inosine 340353E-05 421787E-05 191582E-05 874932E-06 317037E-05 948312E-06 358807E-05 607228E-05 634338E-05 573651E-05 572628E-05 647238E-05 521909E-05 57916E-05 553629E-05 614566E-05 605806E-05 Isocitric acid 0032200328 0038961514 0043225191 004681722 0043829145 0040896433 0046656522 0055350061 0044638513 0069086348 015507567 0079057907 0460632482 0092704941 0111751289 0087890094 007850447 0023118581 0019942484 0076092531 0058332452 0032484543 0051045531 0049802908 0066861625 0024666445 0044229358 L-Arabitol 0000192831 0000192863 0000191043 0000191845 0000166676 0000168548 0000155641 0000161734 0000173231 0000123022 0000101666 0000123646 212746E-05 0000104832 0000115828 0000125074 0000124261 0000162083 000020063 969079E-05 0000109038 0000148501 0000126688 0000111715 0000124999 0000144861 0000155766 L-Arginine 564016E-05 625572E-05 700383E-05 72282E-05 632116E-05 629678E-05 615227E-05 766413E-05 765354E-05 823492E-05 959159E-05 701506E-05 000010785 762765E-05 853072E-05 712272E-05 799791E-05 747128E-05 714763E-05 0000100469 899464E-05 790033E-05 900982E-05 89332E-05 866017E-05 802197E-05 724605E-05 L-Asparagine 0000345802 0000377734 0000341426 0000412722 0000361783 0000365087 0000351912 0000373299 0000362628 0000409159 0000399235 0000388926 0000177883 0000376317 0000388917 0000373778 0000406508 000039919 000037145 0000369361 0000396478 0000361959 0000415601 0000416637 0000382821 0000424579 0000310266 L-Aspartic acid 875242E-05 931859E-05 000012595 0000108037 846243E-05 997512E-05 0000118078 0000114083 870198E-05 000014322 0000121202 0000113868 0000108304 0000106173 0000124051 0000139158 0000131256 870959E-05 979141E-05 652893E-05 687898E-05 78835E-05 745839E-05 658234E-05 835881E-05 99211E-05 492938E-05 L-Cystathionine 0001153491 0001014729 0000972638 0001117327 0001015239 0001001958 000105631 0000769189 000097328 0000895714 0000818483 0000715339 0000106097 0000658256 0000863186 0000796704 0000811048 L-Glutamic acid 0000753721 0000823684 0000809355 0000893049 0000813687 0000837879 000081163 0000899424 0000796845 0001041252 0001412204 0001096239 0001590908 0001085689 0001077341 0001091186 0001007031 0000864297 0000758039 0000974571 0001043639 0000956993 0000968231 0000998474 0000937696 0000866726 0000684631 L-Histidine 54455E-05 647302E-05 778735E-05 737363E-05 656277E-05 562556E-05 773769E-05 824233E-05 777631E-05 0000113075 932607E-05 608819E-05 909648E-05 968049E-05 895059E-05 938298E-05 916027E-05 0000152129 0000123921 0000132355 537807E-06 0000133348 0000143452 0000143995 0000149424 0000143807 951641E-05 L-Methionine 323255E-05 31249E-05 279862E-05 239703E-05 261098E-05 292655E-05 234339E-05 265201E-05 22886E-05 339713E-05 300354E-05 186579E-05 118272E-05 214804E-05 253537E-05 185833E-05 217354E-05 405418E-05 409922E-05 38499E-05 423841E-05 494675E-05 421951E-05 482023E-05 495035E-05 473876E-05 446937E-05 L-Phenylalanine 0000185557 0000184308 0000206195 0000189469 0000200192 0000186916 0000190823 0000177643 0000194929 0000179933 000016049 0000168991 0000115687 0000155375 0000174087 0000168438 0000182118 0000420525 0000394337 0000403568 0000403097 0000421689 0000392208 0000380759 0000395886 0000393573 0000401265 L-Serine 0000850172 0000894612 0000875912 0001025141 0000890576 0000965 0000937193 0000955117 0000898742 000106837 0000931962 0000928773 0000452052 000086721 0000908978 000092217 0000957098 0001047856 0001005363 0000988027 0001070436 0001038217 000107185 0001046573 0001055728 0001130156 000082381 L-Tryptophan 0001053429 0000795684 0000785304 0000681241 0000692519 0000694687 0000729721 0000786264 0000723378 0001049119 0002497035 0002433717 0002295002 0002385211 0002504707 0002256669 0002253832 0002295182 0002274273 0002332471 L-Tyrosine 000057912 0000569249 00005886 0000616902 0000586952 0000568265 0000606494 0000618942 0000561935 0000644977 0000522977 0000622276 0000236468 0000597207 000056995 0000597428 0000555841 0001229287 0001065971 0001016638 0001098371 0001214133 0001051735 0001120821 000105709 0001137809 0001037579 L-Lactic acid 0022259519 0013476053 0015779743 0014092846 0014187338 0015072528 0014620112 0017093241 0014271776 0018593774 0016871825 0020730092 0014566238 0018783816 0016933661 0018561187 0017282862 0023360696 0018191371 0020345185 0025588784 0020221799 0019223141 0021407692 0023200407 0027068052 0017054644 L-Malic acid 0002924788 0003194068 0003316759 0003292932 000345469 0003170801 0003473969 0003790254 0003391046 0004882258 0006019635 0004873042 0015705706 0005374054 000513081 0005223878 0004834545 0002638974 0002708318 0004799828 0003988721 0003150956 0003878198 0004092505 0004577746 0002612226 0003662212 Malonic acid 784898E-05 753154E-05 759587E-05 739543E-05 666139E-05 739083E-05 84143E-05 768261E-05 679941E-05 745303E-05 767759E-05 782675E-05 421796E-05 820678E-05 0000115498 0000102244 000012181 701638E-05 388319E-05 313733E-05 302428E-05 484984E-05 307235E-05 218157E-05 455109E-05 603495E-05 212153E-05 D-Maltose 00021462 0000589429 0002120148 0002443004 0002500045 0002206549 000276717 Mannitol 0001500592 0001594561 0001484458 0001573335 0001337647 0001495439 0001523111 000140735 0001415188 0001095904 0001059163 0001139516 0000247993 0001059562 0001060005 0001032857 0001067476 000183834 0002170121 0001453492 0001551377 0001636792 0001679323 0001638821 0001533023 0001840884 0001747941 Acetyl-L-tryptophan 0001097607 0001103649 0001100251 0001035728 0001068399 0001061682 0001039695 0001013557 000109408 0001071558 00008965 0001024128 0000516796 0000980709 0000993532 0000956854 0000962235 0001019497 0001060185 0000923735 0000911509 0000993253 0000947556 0000960418 000091894 0000983263 0001098525 N-Acetyl-L-phenylalanine 0003686229 0003691571 0003623145 0003512678 0003575775 0003612042 0003594688 0003568569 0003572523 0003188625 0002794422 0003287125 0001710754 000306055 0003049073 0003079001 0003093282 0002862637 0003096444 0002702888 0002761811 0002878924 0002672458 0002729022 000268335 0002821673 0003081064 N-Acetyl-L-methionine 203157E-05 172147E-05 177517E-05 179769E-05 230616E-05 232297E-05 223223E-05 238985E-05 174598E-05 219403E-05 Acetyl-serine 0000749724 0000823684 0000805452 0000888545 0000804126 0000833381 0000806312 0000895528 0000791766 0001035437 0001403087 0001091048 0001566348 0001080404 0001069614 0001085596 0000989075 0000864297 0000758039 0000974571 0001043639 0000956993 0000968231 0000998474 0000937696 0000866726 0000684631 N-Acetylneuraminate 0000200647 0000244844 0000238227 0000267041 0000240638 0000232392 0000257697 000030375 000026762 0000407015 0000567725 0000359018 000132643 0000403886 0000403914 000040318 0000358131 000041835 0000423792 0000670407 0000574025 0000540808 0000515583 0000553779 0000576293 0000475011 000040605 N6-(delta2-Isopentenyl)-adenine 124926E-05 143847E-05 183387E-05 311523E-05 11205E-05 219555E-05 225146E-05 240877E-05 109222E-05 164738E-05 11466E-05 140871E-05 6913E-06 144046E-05 196319E-05 202288E-05 144525E-05 39026E-05 367402E-05 189109E-05 274471E-05 298315E-05 22052E-05 214336E-05 317326E-05 322486E-05 273156E-05 Nicotinic acid 0000147238 0000137782 0000125575 0000143068 000015107 000016112 0000122227 0000133245 0000145749 0000135031 0000103631 0000114715 66546E-05 0000124213 0000124644 0000106747 0000141966 0000169856 000019761 0000156443 0000157552 0000158896 0000163508 0000152612 0000163138 0000187272 0000159974 12-Hydroxydodecanoic acid 0000114325 000013276 0000121752 0000126512 0000131393 0000129225 0000105984 0000112996 0000118219 0000115374 0000111586 0000106414 48583E-05 0000104895 0000110045 0000115753 0000124009 0000198183 0000236024 000018177 0000170634 0000177354 0000168231 0000168893 00001562 0000218964 000016836 Pantothenic acid 0015408033 0013002808 0016697601 0016327101 0016163652 0016400597 0016635418 0017745463 001325604 0017087538 Shikimic acid 409625E-05 166385E-05 687982E-06 209047E-05 571387E-06 148649E-05 132162E-05 475599E-05 258031E-05 517407E-05 Suberic acid 0003934533 0003777298 0006564962 0003552432 0003454028 0003341828 0003767122 0003114597 0003959684 0003395977 000349332 0003212987 0001702643 0003184398 0004290773 0004458324 0004084009 0021270538 0021106801 0015963454 001745547 00175025 0019278076 001778784 0017527704 0023026039 001590763 Succinic acid 0012113645 0011369869 0011456658 0011461771 0010817173 0011344157 0011663761 0011994814 0011087905 001415512 0014436948 0016074248 0023122433 0016228993 0015459891 0016190862 0016394283 0013396129 0009632792 0012981209 001162408 0011289501 0012341558 0012111054 0012964806 0009386965 0012969957 Taurine 0055931921 0058987101 0053395941 0062315315 0055527135 0056051859 0055122081 005675678 0055579592 0052435052 0049785126 0053320943 0015805796 0048440948 0048340487 0049981562 005119231 0047525212 0047893279 0041929755 0044236954 0045855825 0046191974 0045616704 0042797051 0048365132 0039191082 trans-Aconitic acid 0000918725 0000999198 0000974702 0000999538 00010309 0000906794 0000972028 000111849 0000915048 0001397474 0001561939 0001382898 0004489473 0001584182 0001401037 0001581078 0001580805 0001155661 0001008095 0002028304 0001658548 0001228744 0001634429 0001728557 0002027384 0001100271 0001725128 Uracil 0001388661 0001382283 0001311524 0001344256 0001330754 000132396 0001341074 0001343453 0001293792 0001377184 0001066969 0001193489 0000615687 0001184345 0001169534 0001200186 0001234397 0001685 0001865425 000156078 0001557754 0001589687 0001599084 0001583968 000154437 0001773603 0001424606 Uridine 0079271236 0078832919 0074878885 007445358 0075084279 0074206039 0073727548 0074107467 0072986009 0070958768 0058621746 0064428048 0031574161 0064211053 0064880654 0065474709 0067228262 0083340489 0090967833 0078802994 0078980488 0074531631 0079031052 0077398342 0075349063 0088584857 0074892735 5'UMP 0000306374 0000342311 0000373884 0000480978 0000400488 0000367228 0000451756 0000510495 0000327967 000068012 0001048875 0000753253 0000495942 0000523207 0000698132 0000574526 0000637836 Urocanic acid 0000114228 883554E-05 0000105221 0000321837 742764E-05 0000346922 000022099 0000140488 856696E-05 82394E-05 642631E-05 670982E-05 437819E-05 839892E-05 000011748 853619E-05 826234E-05 0000303082 0000174075 938449E-05 0000238391 0000198594 645474E-05 546929E-05 0000132931 0000244416 000012303 Xanthine 0000328416 0000388873 0000365751 0000286794 0000275425 0000263508 0000336783 0000308587 0000422911 0000661737 0000254703 0000367432 000010672 0000266666 0000257411 000037861 0000325072 0000354927 0000283846 0000161209 0000164176 0000243905 0000319894 0000183919 0000248377 0000365854 0000172062 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB PubChem KEGG Ciliatine HMDB0011747 339 C03557 3-Hydroxycapric acid HMDB0002203 26612 C02774 2-Hydroxybutyric acid 3-(2-Hydroxyphenyl)propanoic acid HMDB0033752 873 C01198 3-Methylglutaric acid CA1192 3-Sulfinoalanine HMDB0000996 439270 C00606 Ureidopropionic acid HMDB0000026 111 C02642 4-Acetamidobutanoic acid HMDB0003681 18189 C02946 4-Hydroxy-L-proline HMDB0006055 69248 C01015 p-Hydroxyphenylacetic acid HMDB0000020 127 C00642 Ketoleucine HMDB0000695 70 C00233 4-Methylcatechol HMDB0000873 9958 C06730 Pyroglutamic acid HMDB0000267 7405 C01879 ADP-glucose HMDB0006557 16500 C00498 Adenosine monophosphate HMDB0000045 6083 C00020 Allantoin HMDB0000462 204 C01551 Azelaic acid HMDB0000784 2266 C08261 Benzyl alcohol HMDB0003119 244 C00556 Biotin HMDB0000030 171548 C00120 Pyrocatechol HMDB0000957 289 C00090 Citramalic acid HMDB0000426 441696 C00815 Citrulline HMDB0000904 9750 C00327 Creatine HMDB0000064 586 C00300 Creatinine HMDB0000562 588 C00791 Glucosamine 6-phosphate HMDB0001254 439217 C00352 Glucose 6-phosphate HMDB0001401 5958 C00092 Glucaric acid HMDB0000663 33037 C00818 Dethiobiotin HMDB0003581 445027 C01909 O-Phosphoethanolamine HMDB0000224 1015 C00346 trans-Ferulic acid HMDB0000954 445858 C01494 Formyl-L-Methionyl peptide C03145 Fumaric acid HMDB0000134 444972 C00122 Galactaric acid HMDB0000639 3037582 C00879 Gluconic acid HMDB0000625 10690 C00257 Alpha-D-Glucose HMDB0003345 79025 C00267 Glyceric acid HMDB0000139 439194 C00258 Glycocholic acid HMDB0000138 23617285 C01921 Hippuric acid HMDB0000714 464 C01586 Homogentisic acid HMDB0000130 780 C00544 L-Homoserine HMDB0000719 12647 C00263 Hypoxanthine HMDB0000157 790 C00262 Indoxyl sulfate HMDB0000682 10258 Inosine HMDB0000195 6021 C00294 Isocitric acid HMDB0000193 1198 C00311 L-Arabitol HMDB0001851 439255 C00532 L-Arginine HMDB0000517 6322 C00062 L-Asparagine HMDB0000168 6267 C00152 L-Aspartic acid HMDB0000191 5960 C00049 L-Cystathionine HMDB0000099 439258 C00542 L-Glutamic acid HMDB0000148 33032 C00025 L-Histidine HMDB0000177 6274 C00135 L-Methionine HMDB0000696 6137 C00073 L-Phenylalanine HMDB0000159 6140 C00079 L-Serine HMDB0000187 5951 C00065 L-Tryptophan HMDB0000929 6305 C00078 L-Tyrosine HMDB0000158 6057 C00082 L-Lactic acid HMDB0000190 61503 C00256 L-Malic acid HMDB0000156 222656 C00149 Malonic acid HMDB0000691 867 C00383 D-Maltose HMDB0000163 10991489 C00208 Mannitol HMDB0000765 6251 C00392 Acetyl-L-tryptophan C03137 N-Acetyl-L-phenylalanine HMDB0000512 74839 C03519 N-Acetyl-L-methionine HMDB0011745 6180 C02712 Acetyl-serine CA1449 N-Acetylneuraminate - 3568 C00270 N6-(delta2-Isopentenyl)-adenine METPA1684 92180 C04083 Nicotinic acid HMDB0001488 938 C00253 12-Hydroxydodecanoic acid HMDB0002059 79034 C08317 Pantothenic acid HMDB0000210 988 C00864 Shikimic acid HMDB0003070 8742 C00493 Suberic acid HMDB0000893 10457 C08278 Succinic acid HMDB0000254 1110 C00042 Taurine HMDB0000251 1123 C00245 trans-Aconitic acid HMDB0000958 444212 C02341 Uracil HMDB0000300 1174 C00106 Uridine HMDB0000296 6029 C00299 5'UMP HMDB0000288 6030 C00105 Urocanic acid HMDB0000301 736715 C00785 Xanthine HMDB0000292 1188 C00385 METABOLITES_END #END