#METABOLOMICS WORKBENCH cmartias_20210927_023119_mwtab.txt DATATRACK_ID:2869 STUDY_ID:ST001968 ANALYSIS_ID:AN003207 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 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 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_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 12-Hydroxydodecanoic acid 567504E-05 00001171 715223E-05 559625E-05 624E-05 601932E-05 528444E-05 503001E-05 432572E-05 421112E-05 494854E-05 596234E-05 518742E-05 496293E-05 882364E-05 568225E-05 564515E-05 5555E-05 539161E-05 476404E-05 000015613 0000122837 962084E-05 0000118237 0000113772 904553E-05 0000124177 0000111585 0000126203 1-Methyladenosine 300575E-05 181951E-05 258251E-05 427411E-05 331836E-05 396501E-05 375275E-05 545924E-05 494234E-05 477554E-05 2-Deoxy-D-Glucose 189719E-05 195712E-05 162786E-05 210693E-05 12277E-05 153376E-05 16093E-05 173913E-05 213368E-05 257025E-05 3-(2-Hydroxyphenyl)propanoic acid 0003899054 0004319356 0003872381 0003874507 0003732775 0003813637 0004081476 0002927922 0004572419 0004486133 0004066512 0004274422 0003611688 0004153527 0002875618 0003398533 0003326954 0003816258 0000998305 0003655972 0001714925 0002201623 0001973364 0002041948 000199118 0002018119 0001817437 0001881301 0001889007 3-Hydroxybenzoic acid 0000286339 0000268458 0000283387 0000255789 0000279031 0000304855 000026596 0000268841 0000276539 3-Hydroxycapric acid 0000506313 0000561267 0000488419 376314E-06 0000521986 0000379117 0000425706 0000407103 0000516805 0000484921 0000866477 0001113308 0000834026 0001052539 0001050555 0000793665 0000899817 0000888052 0000882011 3-Methyldioxyindole 158602E-05 194025E-05 14171E-05 161628E-05 154111E-05 15983E-05 154169E-05 155802E-05 180773E-05 160194E-05 132023E-05 162605E-05 147461E-05 149218E-05 966782E-06 119549E-05 114899E-05 15035E-05 165557E-05 142199E-05 3-Sulfinoalanine 326318E-06 208376E-05 279963E-05 274387E-05 201229E-05 572801E-05 112872E-05 372631E-05 608233E-05 389393E-06 773183E-06 185343E-05 216575E-05 154431E-05 368573E-05 102428E-05 846493E-06 267621E-05 905397E-06 113858E-05 139534E-05 137122E-05 319548E-05 32902E-05 176129E-05 40719E-05 324516E-05 252999E-05 146387E-05 4-Acetamidobutanoic acid 0002070094 0001887652 0001839558 0002774182 0002245327 0002487329 0002889283 0003312232 000292692 0002596092 0002860163 0002490846 000257307 0002492872 0002144053 0001989832 00025115 0002246761 0003248754 0002383703 0002797802 0002448902 0002873586 0002628368 0002646149 0003323434 0002805882 0002848906 0002755706 ADP-glucose 404604E-05 264643E-05 39004E-05 32361E-05 331894E-05 500816E-05 383638E-05 410811E-05 358699E-05 Allantoin 0005458973 000526486 000549914 000601351 0005352651 0005520099 000569028 0006018455 0005883942 0005984584 0005834704 000622382 0005525119 0006177492 0006944411 0005435459 0005772418 0005768869 0005770896 0005580736 0003688385 0002937145 0002300655 0002664118 0003208753 0002667979 0003631408 0002998278 000351546 Alpha-D-Glucose 0000656287 0000380128 0000557897 000081458 0000685617 0000740259 0000727106 0000881271 0000844542 0000946161 0000842826 0000902681 0000722983 0000806436 0000750702 0000737275 0000782386 0000805912 000085479 0000811883 0000152534 949411E-05 0000125363 0000129155 0000240008 0000131162 0000282591 0000141287 0000292981 Aminoadipic acid 0000250049 988113E-05 000019835 0000292553 0000273035 0000272083 0000263478 000030335 000031321 0000287601 0000283484 0000340872 000028967 0000324436 0000373776 0000315481 0000282349 0000300082 0000282942 431396E-06 Azelaic acid 0012714531 0008909354 0009889441 0014893101 0013225404 0014718215 0015112376 0018191753 0017706726 0018002406 0000992163 0018074782 0016481263 0018117107 0015894099 0014180572 0014555018 0017566722 0018456076 0016071087 0024241429 0019861132 0018261745 0018918833 0019856319 0018903694 0022178474 0022965947 0020626152 Benzyl alcohol 0025531445 0043605024 0031365888 0018320193 0018423769 0019681968 0018772322 0017815635 0016647367 0016573273 0017279004 001613963 0013976257 0017224037 0013193305 0014306692 0013148969 0014241384 0016884541 0014276411 Carnosine 682639E-05 615192E-05 629357E-05 762729E-05 795939E-05 723295E-05 812428E-05 892733E-05 886055E-05 873083E-05 704555E-05 948385E-05 777481E-05 770863E-05 0000143918 904766E-05 915357E-05 908381E-05 939186E-05 860817E-05 608939E-05 231353E-05 467738E-05 372904E-05 47842E-05 518196E-05 630678E-05 68592E-05 49219E-05 Citramalic acid 0000262521 0000145001 0000179146 0000167509 0000177041 0000210783 0000292714 0000152696 0000128005 0000136463 0000195756 0000283451 11803E-05 0000410063 0000275337 151737E-05 0000205998 0000286937 126175E-05 0000244555 0000681743 0000449565 0001233335 0000501582 0000551672 0000571944 0000509427 0000623652 0000635891 Citrulline 0001746883 000124237 0001397216 0002004914 0001948629 0001892138 0001962561 0002071663 0002146933 0002209085 0001996805 0002288568 0001992461 0002157489 0002978162 0002255263 0002241091 0002208077 0002148385 0002105633 0000987093 0000538043 0000638642 0000564378 0000634224 0000675452 0000836785 0000803788 0000735744 Creatine 0000605329 000055681 0000621994 0000656254 0000612837 0000564247 0000551674 0000620998 0000546593 0000576358 0000609611 0000661747 0000601798 0000664214 0000777025 0000591273 0000630703 0000621957 0000628839 0000589097 0000430431 0000333172 0000285346 0000317267 0000332672 0000319119 0000426136 0000407449 0000363295 D-Glucuronic acid 0000205934 0000159846 0000164208 0000219112 0000203403 0000203389 0000196701 000024099 0000261236 0000247372 0000195255 0000252628 0000205163 0000247235 0000333071 0000236922 0000227759 0000234174 0000233541 0000218094 572955E-05 226076E-05 428634E-05 401676E-05 46749E-05 391423E-05 566433E-05 535673E-05 583598E-05 Diaminopimelic acid 131879E-05 171842E-05 133249E-05 129461E-05 150058E-05 159399E-05 128159E-05 715855E-06 144829E-05 168619E-05 Ethylmalonic acid 0000274224 982741E-05 0000188287 0000356382 0000304416 000030659 0000379456 0000450426 0000450645 0000447622 000038995 0000407568 0000371349 0000439072 0000312194 0000331751 0000330842 0000380196 0000452893 000037072 Galactaric acid 98375E-06 32987E-05 679028E-05 815275E-05 323006E-05 425845E-05 528676E-05 771703E-05 233389E-05 203712E-05 Glucaric acid 953953E-06 393862E-05 243176E-05 170348E-05 3992E-05 180214E-05 123248E-05 186926E-05 255719E-05 133647E-05 Gluconic acid 0000575335 0000397552 000049716 0000619593 0000612388 000053954 0000540002 0000602006 0000556789 0000556596 0000572231 0000655891 0000583244 0000641692 0000991226 0000671576 0000673542 0000576725 0000619541 0000573838 0000308121 0000169803 0000200753 0000165361 0000181305 0000208581 0000267828 0000276904 0000235381 Glucose 6-phosphate 244476E-05 420694E-06 189889E-05 241353E-05 48219E-05 422135E-05 309101E-05 226873E-05 122974E-05 365687E-05 139378E-05 303898E-05 329321E-05 231757E-05 359367E-05 596246E-05 42351E-05 364696E-05 850334E-06 42112E-05 Glyceric acid 0002355323 0001222408 0002037843 0002940704 0002557895 0002709687 0003114086 0003579704 0003686667 0003604092 0003221655 0003708657 0003083552 0003502393 0002992212 0002941799 0002913033 0003300924 0003777688 0003251933 0000676939 0000492424 0000744985 0000546147 0000633005 0000783311 00006338 0000719372 0000709403 Glycocholic acid 0025657546 0028839547 0026279503 0023054099 002365071 0024369226 0025704316 0026467625 0027526079 0028386735 0025123245 0026823037 0022358203 0024432803 001850997 0021117736 0021933689 0023476942 0025487267 0021796337 0049607021 0055170536 0053965909 0054081707 0051784736 00507206 0053057579 005375404 0051460114 Guanine 819863E-06 518691E-06 94174E-06 826101E-06 560955E-06 118928E-05 445743E-06 963077E-06 496005E-06 Hippuric acid 0477781802 0544583165 049014707 0474282019 045500416 0456824925 0472050948 0522279368 0515169031 052239313 045810257 0507569264 0429567368 0510339574 0408687921 0434104014 043564878 0450990954 0491518092 0446387409 0533633866 0549597833 0530736361 05511618 0554706051 0538400054 05432429 0535093348 0548233018 Homogentisic acid 388232E-05 463383E-05 379355E-05 434853E-05 377347E-05 399951E-05 364005E-05 408549E-05 486762E-05 425833E-05 Hypoxanthine 0001349704 0001755716 0001311197 0001322691 0001237574 0001296569 0001286869 000137745 0001395466 0001326951 0001162637 0001275556 0001120827 0001368928 0001008767 0001127011 000110391 0001234438 0001382369 0001180859 0001730933 000174972 0001602202 0001854672 0001811554 0001857916 0001848246 0001864872 000190155 Indoxyl sulfate 0038673498 0063299356 0047910061 0028141647 0028072365 0029483495 0029103045 0027513664 002942524 0026583448 0026699565 0026018201 0021619745 0026547181 0018219195 0021779856 001924587 0022702384 0025870758 0022114816 0035541021 0057129772 0040589102 0048438508 0046266861 0039408785 0043447217 0040184573 0042000252 Inosine 282676E-05 26981E-05 282362E-05 249477E-05 305043E-05 292341E-05 271934E-05 282326E-05 25123E-05 Isocitric acid 005548084 0018632814 008183093 0073635431 0074691709 0065488012 0072127 0071606801 0069010563 0077387892 0071900068 0085794812 0068807255 0077822344 013359452 007135814 0072797071 0071821346 007469931 0076877195 0012038088 000603365 0016353957 0004598771 0007286729 0008550862 000497634 0006174976 0005239072 Ketoleucine 0048584644 0057775836 004987571 004586829 0044639628 0045763204 0045537217 0051912084 005043891 0050616876 004471662 004878166 0040895002 0046413506 0031620155 0039013414 0037449833 0042917319 0047660227 0041754919 004211876 005002972 0046667314 0049405154 0048523359 0049146726 0046929247 0045939368 0046825492 L-Arginine 0000130347 000019436 0000113846 0000148538 0000143023 0000123365 0000145991 0000159893 0000160376 000015019 0000138654 0000164099 000014083 0000146783 0000284208 0000172487 0000171989 0000161689 0000160489 0000145753 000015924 781881E-05 880577E-05 855923E-05 971023E-05 814164E-05 0000135534 0000126454 0000142691 L-Asparagine 877345E-05 0000167245 945836E-05 97288E-05 0000104438 779023E-05 994974E-05 903222E-05 741604E-05 821275E-05 962047E-05 0000101275 877312E-05 958729E-05 0000257067 0000111 0000108368 0000101314 969945E-05 98745E-05 931663E-05 669778E-05 550288E-05 608037E-05 682062E-05 548991E-05 977404E-05 886834E-05 836606E-05 L-Aspartic acid 615687E-05 657598E-05 595472E-05 551965E-05 563042E-05 495222E-05 52683E-05 50098E-05 456111E-05 52281E-05 580003E-05 61668E-05 501999E-05 609434E-05 0000120816 631153E-05 657569E-05 60485E-05 510804E-05 606794E-05 273867E-05 986187E-06 173131E-05 724825E-06 19243E-05 46604E-06 174942E-05 236038E-05 219885E-05 L-Cystine 22958E-05 156847E-05 254082E-05 271162E-05 322655E-05 283438E-05 207659E-05 209199E-05 214069E-05 241744E-05 190335E-05 164512E-05 130137E-05 147715E-05 486754E-05 187408E-05 258979E-05 158457E-05 133639E-05 195454E-05 L-Glutamic acid 0001251685 0000841935 0001090887 0001406181 0001385098 0001258139 0001336903 0001441641 0001364006 0001393945 0001407571 0001647439 0001340015 0001522804 0002423006 0001588559 0001652961 000152858 0001389851 0001477007 0000516317 0000319589 0000340505 00002419 0000336882 0000270421 0000356402 00003226 0000375408 L-Histidine 0000114176 0000227195 0000118629 0000131017 0000128665 0000113559 000012571 0000133485 0000110409 000011565 0000113914 0000141955 0000115985 0000120851 0000303691 000014983 0000136853 000014034 0000121554 0000131859 0000202004 0000147291 206511E-05 348191E-05 0000106057 0000132905 0000173467 0000153941 0000111619 L-Homoserine 0000113903 0000120682 951245E-05 0000122437 0000118883 000011526 0000111313 000012224 0000124765 0000117529 0000119082 0000139297 0000115597 000014487 0000192904 0000123978 0000134066 0000124372 0000121723 000012482 0000116789 590947E-05 574345E-05 568378E-05 593619E-05 724113E-05 0000100371 874065E-05 882835E-05 L-Lactic acid 0185803619 0146689176 0160590638 0209386898 0196631087 019754456 0205903144 0127037047 0132242401 0127872951 0206583101 0117568232 0206638609 0121342406 0199668292 0202813163 0202008527 0212252183 0130195688 0212074937 0143688065 0117070372 0126527017 01187477 012094305 0133753873 0131569563 0134851087 0130650469 L-Malic acid 0003689887 0001168447 0002619389 0004485459 0004072967 0004371346 0004569084 0005285257 0005591842 0005571978 0004751241 0005410517 0004607695 0005435275 000457248 0004724354 0004611603 0005134924 0005406913 0004901624 0000401235 0000586391 0000299671 0000507747 000066894 0000768571 0000739664 0000795034 0000771664 L-Methionine 0000580173 0000457146 0000493532 0000569673 0000557586 0000582028 0000515474 0000468857 0000428306 0000460833 0000507374 0000553748 0000543624 0000598598 0000675731 0000594804 0000617287 0000544909 00004819 0000529821 0000337986 0000243319 0000273457 0000268187 0000273257 0000295385 0000314449 0000311203 0000319614 L-Phenylalanine 0002173501 0001780312 0001952161 0002526207 0002392788 0002283382 000252492 0002901839 0003102169 0002931895 0002715931 0002814121 0002444934 000262846 0002013791 0002268265 0002377915 0002545698 0002913762 0002388379 0004316424 0003839713 0004415118 0004168333 0004236237 0004878236 0004245028 0004254117 0004260926 L-Proline 182112E-05 814193E-05 113701E-05 280369E-05 202102E-05 173279E-05 205066E-05 314152E-05 338745E-05 360821E-05 272942E-05 276499E-05 211703E-05 295384E-05 200389E-05 209958E-05 187699E-05 255165E-05 325993E-05 227449E-05 516954E-05 44225E-05 196563E-05 305628E-05 395639E-05 374132E-05 41624E-05 475763E-05 424697E-05 L-Serine 598546E-05 0000168256 772371E-05 561427E-05 601673E-05 545477E-05 494826E-05 513254E-05 368115E-05 422469E-05 550437E-05 617085E-05 474642E-05 644812E-05 000017167 64767E-05 762678E-05 632118E-05 503139E-05 586024E-05 0000139128 705758E-05 418527E-05 681222E-05 561013E-05 541441E-05 0000116002 868421E-05 79855E-05 L-Tryptophan 0010275436 0009422659 0009611257 0010241626 0009836387 0010405465 0009671244 0011677753 001207772 0012278631 0017387968 0017874056 0018426074 0018642533 0018003385 0019849739 0018009688 0018339015 0018065513 L-Tyrosine 0002385636 0002183718 0002183213 0002608552 0002419156 0002561147 000236522 0002543472 0002223998 000238152 0002319746 0002694984 0002354526 0002756499 0002414101 0002485604 0002439843 0002595482 0002454143 0002482139 0003541837 000292922 0003225037 0003158881 0003010356 0003603399 0003645075 0003658521 0003437916 Lumichrome 955041E-05 375304E-05 527017E-05 000010013 0000105285 902605E-05 000010471 0000124921 0000123184 0000139505 0000104201 0000127138 0000102851 0000203504 874705E-05 982535E-05 957373E-05 0000120001 0000122198 0000108929 Malonic acid 0000134648 0000103531 0000121973 702914E-05 799063E-05 817855E-05 0000141706 0000178861 630159E-05 576893E-05 0000143919 428182E-05 660274E-05 272444E-05 408989E-05 416011E-05 238859E-05 293304E-05 284439E-05 N6-(delta2-Isopentenyl)-adenine 547155E-05 582052E-05 4734E-05 492396E-05 462747E-05 579808E-05 511904E-05 702371E-05 519594E-05 564525E-05 553328E-05 542208E-05 565385E-05 553968E-05 41537E-05 476092E-05 511862E-05 55644E-05 54658E-05 499307E-05 705252E-05 656496E-05 661038E-05 603069E-05 551107E-05 708049E-05 667375E-05 59753E-05 602703E-05 N-Acetyl-L-methionine 191803E-05 29492E-05 237884E-05 393578E-05 126409E-05 322284E-05 471586E-05 569738E-05 117542E-05 488296E-05 121878E-05 129553E-05 137783E-05 13999E-05 165595E-05 123393E-05 111611E-05 157515E-05 134484E-05 N-Acetyl-L-phenylalanine 0001256548 0001512673 0001281727 0001165711 0001128069 0001156619 0001193495 0001358366 0001314201 0001305579 0001167268 0001264061 0001039822 0001223954 0000822977 0001007227 0000961957 0001111618 0001282147 0001055939 000129595 0001627575 0001488296 0001560765 0001477978 0001505153 0001466574 0001447228 0001459373 N-Acetylneuraminate 0000127763 552583E-05 0000145513 0000133526 0000102153 0000105802 0000186857 0000140057 0000131012 0000167607 0000188322 0000132299 0000138188 0000215112 0000162545 0000143849 0000119513 0000112576 0000179675 0000117636 566611E-05 308457E-05 382276E-05 308251E-05 450135E-05 776701E-05 541329E-05 996183E-05 379935E-05 N-Alpha-acetyllysine 34397E-06 252368E-06 783878E-06 743647E-06 640027E-06 529714E-06 000077823 25775E-06 134208E-05 78848E-06 0000425549 0000245244 0000363611 0000290369 0000316639 0000424853 0000403204 00004056 0000360343 O-Phosphoethanolamine 281631E-05 2758E-05 300065E-05 298302E-05 242709E-05 336404E-05 328162E-05 286619E-05 334649E-05 336939E-05 30914E-05 353655E-05 259073E-05 312524E-05 374114E-05 26548E-05 379967E-05 325769E-05 36498E-05 311125E-05 Pantothenic acid 0000449238 0000340576 0000442012 0000377195 000040158 0000532097 0000433346 0000469302 0000428734 p-Hydroxyphenylacetic acid 0000222655 000030602 0000239511 776067E-05 000017757 643544E-05 0000190043 0000185361 0000196588 842426E-05 0000187112 0000182456 0000142764 0000176837 594881E-05 0000147831 613119E-05 0000168584 612767E-05 720791E-05 Pipecolic acid 426988E-05 264E-05 505287E-05 618898E-05 918929E-05 759844E-05 440691E-05 748413E-05 745749E-05 643968E-05 590469E-05 654576E-05 632771E-05 563063E-05 734204E-05 471489E-05 646371E-05 809994E-05 706695E-05 620377E-05 341625E-05 286322E-05 631184E-05 336644E-05 355181E-05 464432E-05 373065E-05 434927E-05 205835E-05 Pyrocatechol 000326005 0005304891 0003835732 0002489186 0002425407 0002631534 000252043 0002490668 0002251261 0002314424 0002210497 0002273127 0001893915 0002404421 0001695409 0001882339 0001721659 0001952498 0002309968 000188608 00033082 0004854467 000351177 0004322616 0004104118 0003434065 0003756446 0003653579 0003647652 Pyroglutamic acid 0045717127 0017156517 0029695477 0021700699 006184845 005879561 0025806788 0033055252 0034712132 0034933404 0024369645 0016906412 0060145852 0024995321 0051531244 0069594149 0069625505 0019272571 0029047185 0030391261 0030092185 0020153414 0044149042 0029240591 0024786089 0032701773 0026094825 0032020824 0031066591 Quinic acid 326618E-05 4759E-05 158985E-05 228406E-05 135096E-05 228748E-05 171425E-05 231767E-05 208955E-05 327376E-05 241339E-05 234136E-05 215951E-05 415771E-05 200332E-05 214466E-05 247964E-05 263695E-05 190588E-05 197186E-05 Rosmarinic acid 615789E-06 821552E-06 825686E-06 652371E-06 533165E-06 62806E-06 672863E-06 426188E-06 482795E-06 Shikimic acid 128946E-05 129825E-05 171716E-05 196858E-05 102255E-05 561133E-06 172068E-05 189546E-05 210262E-05 Suberic acid 0004521396 000442918 0003211764 0004012459 0003527834 0005517968 0003912263 0005299594 0004295935 0004314023 0004594175 0004960884 0005555844 0004911534 0005306512 0003833344 0004204464 0004348138 0005734041 0004784226 0015127377 0013152772 0008411847 0012007703 0012639251 0007939768 0013909635 0014337914 0009496298 Succinic acid 0007064066 0005210277 0005366238 0007434591 0006722084 0006691896 0007799474 0009307207 0010034288 0005022615 0007824302 0008698243 0007184799 0009812392 0007418524 0007185433 0007403853 0008317379 0010355707 0007722708 0005917838 0002796582 0004046008 0002796346 0002915539 000332405 0003250563 0003431887 0003131694 Taurine 00004791 0000771377 000048793 0000473726 0000514267 0000423369 0000430659 0000413543 0000419079 0000424661 000044991 000054171 0000438416 0000481898 0001086953 0000559826 0000577865 000048887 0000458357 0000494398 0000548022 0000308349 0000273686 000031348 0000316638 0000287353 0000505752 0000427563 0000473596 Thyroxine 25092E-05 284712E-05 24643E-05 260829E-05 271183E-05 262526E-05 304774E-05 360413E-05 323819E-05 29058E-05 292012E-05 30506E-05 301441E-05 292132E-05 182141E-05 273904E-05 21991E-05 251858E-05 341754E-05 253007E-05 trans-Aconitic acid 0000324409 0000188708 0000338563 0000174968 0000230085 000023689 0000156315 0000187336 0000186547 trans-Ferulic acid 0000597112 0000435665 000168886 0000852491 000055524 0000435169 0000429607 0001023998 0001237108 Uracil 503501E-05 433055E-05 438002E-05 52506E-05 499724E-05 480802E-05 555736E-05 675606E-05 594301E-05 621185E-05 61865E-05 531713E-05 649341E-05 460061E-05 496128E-05 625298E-05 528273E-05 567619E-05 576958E-05 Ureidopropionic acid 877345E-05 0000167245 945925E-05 972772E-05 0000104438 779023E-05 994974E-05 903383E-05 741534E-05 821305E-05 962079E-05 0000101275 87859E-05 958729E-05 0000257071 0000111 000010837 0000101324 969946E-05 98745E-05 931691E-05 669819E-05 550286E-05 608075E-05 682054E-05 547551E-05 974079E-05 886833E-05 83661E-05 Uridine 0002517121 0002470442 0002335196 0002665956 0002541916 0002549679 0002692838 0002934104 0002877603 0002856577 0002580912 0002784751 0002566174 0002784963 0002158221 0002415037 0002472795 0002713592 0003004899 0002540567 000296968 0002784368 000283428 0002839194 0002895775 0002898867 0002927393 0002852246 0002922152 Urocanic acid 235466E-05 0000148973 205395E-05 336331E-05 366226E-05 204234E-05 27646E-05 551091E-05 233128E-05 132828E-05 142336E-05 170455E-05 236177E-05 291527E-05 431154E-05 194029E-05 40128E-05 196978E-05 100414E-05 272789E-05 591521E-05 628234E-05 786902E-05 781518E-05 239663E-05 429886E-05 443857E-05 214204E-05 0000101837 Xanthine 0001207286 0000993588 0001144899 0001232393 0001280325 0001287843 0000978583 0000986376 0001064497 0000948767 0001162663 0001113524 0001023944 0001150078 0001246951 0001244997 0001293453 0001056963 0000920711 0001099656 0001168671 0000877958 0001070874 0000963419 0000979672 000132435 0001066616 0001116527 0001054298 2-Hydroxybutyric acid 0017202445 0011357444 0013310388 0020910925 0018675908 0018036921 0020627361 0026501999 0028871374 0024335112 0021277375 0023700073 0021493459 00221845 0015937729 0018428971 0019381472 0023196388 0025263646 0019219615 0015335861 0012860506 001594774 0014208298 0014547298 0018342758 0015022052 0015734003 0014793049 Gentisic acid 86126E-05 0000100628 904404E-05 984588E-05 93882E-05 93862E-05 874598E-05 854545E-05 866276E-05 3-Hydroxy-2-methylglutarate 000320994 000149969 0002027754 0003117144 0002995485 0003896949 0003298023 0004173868 000410061 0003904156 0003711388 0004112772 0004369505 0004009268 0003235745 0003166447 0002970262 0003739521 0004448863 0004207564 0002965007 0001516759 0001744252 0001367664 0001457317 0001387576 0001754791 0001901554 0001412792 Formyl-L-methionyl peptide 169828E-05 126092E-05 152544E-05 146646E-05 154842E-05 13163E-05 192354E-05 180024E-05 220191E-05 192441E-05 191871E-05 177853E-05 149056E-05 196643E-05 992044E-06 152536E-05 129553E-05 148503E-05 207604E-05 173621E-05 277108E-05 190439E-05 213035E-05 199314E-05 18314E-05 217642E-05 183394E-05 209087E-05 187661E-05 N-acetyltryptophan 0000276482 0000354142 0000272294 0000229012 0000220179 0000248546 0000260323 0000269801 0000256578 000026023 0000234241 0000244721 000019951 0000240343 0000154337 0000194086 000018298 0000218734 0000266185 0000209492 0000214341 0000402529 0000252225 0000352922 0000256399 0000344886 0000345516 0000346743 0000336167 N-Acetylserine 0001170853 0000797476 0001026226 0001314396 0001309528 0001177904 0001241206 0001360631 0001274951 0001315395 000132748 0001543388 0001252198 0001433991 0002296299 0001481793 0001567816 0001449797 0001292578 0001384083 0000516317 0000319589 0000340505 00002419 0000336882 0000270421 0000356402 00003226 0000375408 Acetylglycine 545415E-05 509555E-05 570434E-05 605733E-05 54122E-05 754876E-05 663568E-05 870963E-05 621258E-05 795078E-05 554426E-05 890963E-05 923373E-05 825948E-05 909993E-05 711265E-05 663077E-05 374803E-05 791626E-05 810503E-05 893136E-05 583793E-05 794944E-05 77411E-05 725084E-05 0000100522 737937E-05 834736E-05 680114E-05 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB PubChem KEGG 12-Hydroxydodecanoic acid HMDB0002059 79034 C08317 1-Methyladenosine HMDB0003331 27476 C02494 2-Deoxy-D-Glucose HMDB0062477 82756 C00586 3-(2-Hydroxyphenyl)propanoic acid HMDB0033752 873 C01198 3-Hydroxybenzoic acid HMDB0002466 7420 C00587 3-Hydroxycapric acid HMDB0002203 26612 C02774 3-Methyldioxyindole HMDB0004186 151066 C05834 3-Sulfinoalanine HMDB0000996 439270 C00606 4-Acetamidobutanoic acid HMDB0003681 18189 C02946 ADP-glucose HMDB0006557 16500 C00498 Allantoin HMDB0000462 204 C01551 Alpha-D-Glucose HMDB0003345 79025 C00267 Aminoadipic acid HMDB0000510 469 C00956 Azelaic acid HMDB0000784 2266 C08261 Benzyl alcohol HMDB0003119 244 C00556 Carnosine HMDB0000033 439224 C00386 Citramalic acid HMDB0000426 441696 C00815 Citrulline HMDB0000904 9750 C00327 Creatine HMDB0000064 586 C00300 D-Glucuronic acid HMDB0000127 444791 C00191 Diaminopimelic acid HMDB0001370 99290 C00666 Ethylmalonic acid HMDB0000622 11756 C02170 Galactaric acid HMDB0000639 3037582 C00879 Glucaric acid HMDB0000663 33037 C00818 Gluconic acid HMDB0000625 10690 C00257 Glucose 6-phosphate HMDB0001401 5958 C00092 Glyceric acid HMDB0000139 439194 C00258 Glycocholic acid HMDB0000138 23617285 C01921 Guanine HMDB0000132 764 C00242 Hippuric acid HMDB0000714 464 C01586 Homogentisic acid HMDB0000130 780 C00544 Hypoxanthine HMDB0000157 790 C00262 Indoxyl sulfate HMDB0000682 10258 Inosine HMDB0000195 6021 C00294 Isocitric acid HMDB0000193 1198 C00311 Ketoleucine HMDB0000695 70 C00233 L-Arginine HMDB0000517 6322 C00062 L-Asparagine HMDB0000168 6267 C00152 L-Aspartic acid HMDB0000191 5960 C00049 L-Cystine HMDB0000192 67678 C00491 L-Glutamic acid HMDB0000148 33032 C00025 L-Histidine HMDB0000177 6274 C00135 L-Homoserine HMDB0000719 12647 C00263 L-Lactic acid HMDB0000190 61503 C00256 L-Malic acid HMDB0000156 222656 C00149 L-Methionine HMDB0000696 6137 C00073 L-Phenylalanine HMDB0000159 6140 C00079 L-Proline HMDB0000162 145742 C00148 L-Serine HMDB0000187 5951 C00065 L-Tryptophan HMDB0000929 6305 C00078 L-Tyrosine HMDB0000158 6057 C00082 Lumichrome METPA0216 5326566 C01727 Malonic acid HMDB0000691 867 C00383 N6-(delta2-Isopentenyl)-adenine METPA1684 92180 C04083 N-Acetyl-L-methionine HMDB0011745 6180 C02712 N-Acetyl-L-phenylalanine HMDB0000512 74839 C03519 N-Acetylneuraminate - 3568 C00270 N-Alpha-acetyllysine HMDB0000446 192590 C12989 O-Phosphoethanolamine HMDB0000224 1015 C00346 Pantothenic acid HMDB0000210 988 C00864 p-Hydroxyphenylacetic acid HMDB0000020 127 C00642 Pipecolic acid HMDB0000070 849 C00408 Pyrocatechol HMDB0000957 289 C00090 Pyroglutamic acid HMDB0000267 7405 C01879 Quinic acid HMDB0003072 6508 C00296 Rosmarinic acid HMDB0003572 5281792 C01850 Shikimic acid HMDB0003070 8742 C00493 Suberic acid HMDB0000893 10457 C08278 Succinic acid HMDB0000254 1110 C00042 Taurine HMDB0000251 1123 C00245 Thyroxine HMDB0000248 5819 C01829 trans-Aconitic acid HMDB0000958 444212 C02341 trans-Ferulic acid HMDB0000954 445858 C01494 Uracil HMDB0000300 1174 C00106 Ureidopropionic acid HMDB0000026 111 C02642 Uridine HMDB0000296 6029 C00299 Urocanic acid HMDB0000301 736715 C00785 Xanthine HMDB0000292 1188 C00385 2-Hydroxybutyric acid HMDB0000008 11266 C05984 Gentisic acid HMDB0000152 3469 C00628 3-Hydroxy-2-methylglutarate HMDB0029169 20070700 CA1192 Formyl-L-methionyl peptide NA NA C03145 N-acetyltryptophan HMDB0013713 700653 C03137 N-Acetylserine HMDB0002931 65249 CA1449 Acetylglycine HMDB0000532 10972 CA1212 METABOLITES_END #END