metabolite_name 3609 3608 5050 5057 8678 8680 10188 10184 10506 10512 10524 10526 18476 18473 19051 19053 19205 19204 19338 19337 21274 21275 22346 22343 22693 22694 23979 23977 31703 31708 32567 32564 32595 32594 32871 32870 36673 36668 36916 36914 37654 37653 37687 37689 37976 37977 42957 42955 43779 43782 47605 47603 50742 50739 52012 52014 53131 53132 53247 53248 53983 53984 54182 54184 59701 59703 17626 17627 17637 17643 19567 19564 23868 23870 24070 24068 39907 25794 25793 25922 25923 25945 25944 26084 26163 26166 31630 36357 39117 39116 36361 39910 S-Adenosyl-L-methionine -8.931360407 -8.057199027 -8.230692847 -6.91956788 -9.781968984 -7.784253736 -10.55226448 -9.081967614 -7.975737513 -7.48010401 -9.045290026 -8.665353197 -6.058226575 -8.622760211 -7.750238644 -6.064555887 -8.463883132 -7.715773812 -8.003054176 -7.481415695 -7.594642365 -7.579544499 -7.741031444 -5.892448524 -7.643492316 -8.780991187 -8.55887739 -7.752292344 -6.946335369 -8.467731568 -5.488032004 -6.085244587 -9.704346787 -7.996320094 -6.62301333 -6.4819559 -9.047165206 -7.413466584 -7.227350035 -6.994273197 -9.052488336 -7.907181356 -6.549459617 -9.375422467 -7.517110848 -9.090395778 -9.018779724 -7.120463765 -5.992574973 -8.721005343 -7.476269211 -7.766826631 -6.650526692 -9.308448785 -8.857802784 -6.18592286 -6.948347291 -5.953394387 -7.98415171 -7.572930019 -8.44688348 -8.031400946 -7.724523725 -4.873289572 -7.687146065 -7.133327892 -11.49442242 -8.952107139 -12.05454552 -8.611815685 -7.941187355 -8.531991002 -7.256340404 -8.601573205 -8.123417543 -7.607664229 -8.451197423 -8.537038055 -6.254009612 -7.144657215 -8.664768488 -7.685442634 -7.573286713 -7.399354085 -8.98464829 -6.230644213 -7.111259695 -5.86569989 -11.23791727 -10.37845487 -9.415397365 -6.670048176 Aspartic acid -2.852776863 -3.061784933 -2.068465851 -1.661733382 -2.439735982 -2.414542221 -1.69158756 -1.404149071 -1.929396025 -1.842162525 -2.516913362 -2.59225315 -1.420320425 -2.353008213 -1.562368591 -1.942931077 -1.922084784 -1.581220526 -1.665543911 -1.406792484 -1.444697276 -1.515483486 -1.613497545 -1.765719184 -1.71746819 -1.827093232 -1.623085762 -1.747487594 -1.673870923 -1.54842662 -1.852656879 -1.644250706 -1.751761313 -1.694553582 -1.809618242 -2.043741169 -1.617338544 -1.542974563 -1.712415763 -1.812694114 -2.270350933 -2.265631685 -2.177341202 -2.555790472 -2.473265328 -2.396889645 -2.840378375 -2.721752158 -2.616521566 -1.966123423 -2.413374507 -2.658856382 -2.238496237 -2.511707541 -2.391562807 -2.292452359 -2.390387955 -2.244061178 -2.92943017 -2.777721517 -2.438494399 -2.462508366 -2.499305532 -2.945098342 -3.451792007 -3.321464633 -1.920775232 -1.966804134 -1.545871613 -1.293480286 -2.336282034 -2.473182036 -1.868776771 -2.012591078 -2.28061126 -2.524386257 -2.797962326 -2.69769689 -2.380901783 -2.449022766 -2.741405314 -2.937994957 -3.107626581 -3.405200799 -2.325674596 -2.434731875 -2.362313538 -2.91796599 -1.520377994 -1.664653036 -1.654284659 -2.103638505 Methionine -9.97394165 -9.25989481 -5.101790415 -3.787080244 -10.8907273 -9.390658639 -9.920443717 -8.43721809 -9.560120501 -10.1473957 -10.3146605 -10.18555994 -9.466519087 -9.551028544 -11.34075957 -9.330408807 -9.469662334 -8.945284607 -10.91821766 -10.16081556 -11.29527465 -10.24514156 -10.57153917 -9.271033799 -9.999775535 -10.01379846 -8.345792573 -9.115432658 -10.32247931 -10.14215168 -9.21175949 -9.0502134 -10.59312668 -7.35149632 -9.26675824 -9.210011533 -10.43024177 -9.525154021 -9.701390892 -9.773206173 -10.66607301 -11.046753 -8.424544953 -7.054942178 -9.223189128 -9.158558551 -11.74849685 -9.000405811 -6.991225872 -5.607173704 -9.893879081 -9.749023556 -9.076924915 -8.021720398 -11.35775582 -9.578183906 -10.01712557 -9.074451038 -9.635538099 -9.5530356 -10.8005857 -10.81205501 -9.301908148 -8.671160716 -10.67464866 -10.35318093 -4.93571361 -5.870473366 -5.468286539 -5.135330739 -6.303014136 -5.693089079 -10.05598413 -9.958281046 -9.527506127 -9.773262086 -9.970722425 -8.737408426 -9.000978933 -10.10187936 -9.281674367 -8.429412649 -8.981793193 -9.583768437 -8.301859198 -8.629243665 -10.32196428 -8.400524548 -6.797499274 -6.631014969 -10.3199274 -9.755368726 N-Acetylglucosamine -5.923141917 -5.894726704 -5.641295859 -4.717310837 -5.595990063 -5.856099121 -5.393672567 -5.299710148 -4.909289824 -5.140491557 -6.059577292 -5.781966668 -4.801767205 -4.852923434 -4.93400532 -4.48571488 -4.555384645 -4.938059113 -5.286869724 -5.21522381 -5.24667608 -5.238363863 -4.774220564 -4.659811273 -5.003385632 -5.357781826 -4.849349476 -4.931601371 -5.012633363 -4.762774267 -4.752878023 -4.450386456 -4.634424839 -4.826428493 -4.561049671 -4.363593632 -5.043915759 -4.610804827 -4.432385412 -4.589268518 -4.571653673 -4.610923707 -4.441612792 -5.154272457 -4.811117563 -4.676841927 -5.255884181 -5.64719055 -4.395153284 -4.198150677 -5.418433314 -5.295268911 -4.502066044 -4.266736591 -4.834461466 -4.884407581 -4.617242419 -4.979030396 -4.950061127 -4.903059328 -5.404638888 -5.343619341 -5.389960693 -5.224406988 -5.562475375 -5.734960435 -4.303477068 -4.249336339 -4.86346427 -4.551712174 -4.446996576 -4.630811417 -4.564955565 -4.768580139 -4.51411591 -4.625998246 -4.8208732 -4.886433635 -4.869632538 -4.969271982 -4.594497035 -4.536477063 -5.482118291 -5.53729327 -5.378818332 -5.295698226 -4.940550474 -4.738207338 -4.832868889 -4.83858521 -5.425508643 -5.47230941 S-methyl-5-thioadenosine 0.446190945 1.053039739 -5.143025725 -4.417492934 -0.06661987 1.71027974 -1.830762559 -0.244688351 -0.354369444 -0.242533544 0.034554331 0.642883428 -0.443466527 -1.942260837 -1.308406568 -0.140502279 -1.341462105 -0.334803968 0.481017777 0.381520774 0.730640765 0.618110618 -0.874125433 -0.305613884 0.038368206 -1.218245648 -2.253051051 -1.655481015 -0.485373816 -1.748998218 0.25412186 -0.016969902 -2.064666687 -1.120717367 -1.364620154 -0.989827402 -1.726716095 -0.364350425 -1.819512713 -1.438564347 -2.224714861 -1.997363295 -0.906905498 -6.119648467 -2.286417962 -2.861007051 -3.53276682 -2.049036276 -1.936591203 -4.501625088 -1.52050772 -2.352729911 -0.281270478 -3.589040915 -3.508424309 -0.801502776 -2.285990422 -0.817354081 -2.751533298 -2.295872192 -3.277222296 -2.59347056 -2.166871526 -0.241725514 -2.215269101 -1.386453603 -4.909842444 -6.104494663 -5.585460969 -4.976207921 -6.633319369 -4.747143263 -1.469487157 -2.136454425 -1.630602753 -1.079973398 -2.455737936 -2.676475588 -0.719201924 -1.739318807 -1.987639114 -2.759770122 -2.253033633 -0.866852585 -3.969199704 -0.721084386 -2.175152561 -0.947365563 -5.046732297 -2.592441368 -0.614619529 1.049008063 Adenosine 3.375540545 4.654451845 -2.353549464 -1.503008357 4.565292123 4.455657699 -2.547168378 -1.712803052 1.963352693 4.202643961 4.22317808 4.570873836 4.339267754 3.45174484 4.214987157 1.298126936 -0.836480677 2.388858872 4.001567911 4.290979242 4.113756303 3.678690411 4.293413708 3.903229576 3.182415419 1.998480154 4.047176294 4.482198171 3.592368938 2.299026898 -0.378551751 4.504540651 1.597303063 1.91867863 3.830662105 4.212578617 4.240880995 4.267789314 3.617009154 4.489031444 2.281476808 4.335179274 3.49828721 -3.995013602 4.604326537 1.668047849 0.440232712 2.658730775 -2.18204605 -1.493614488 2.501685036 3.153182046 4.320484175 -1.108863432 4.018731049 3.837382824 3.706620606 5.072435422 2.984758657 4.120564482 1.290782599 4.083674912 -0.894454561 1.084467328 1.442664861 2.495871828 -3.033898119 -2.985137419 -3.419197181 -3.093462024 -3.011468554 -2.979401039 2.318979288 3.435907539 1.352064171 -0.287846509 4.504850142 4.750534459 4.043910888 3.032766736 -1.39568615 2.811537451 1.702608014 3.884940569 -3.239148703 -2.945509239 -3.00335944 4.467902181 -2.783841456 -3.734627905 2.034012744 4.532449739 Riboflavin -7.874146055 -5.838593939 -3.468183328 -2.172223326 -8.059215768 -7.322297413 -6.254534729 -3.892561566 -6.138741714 -7.970432029 -7.301610543 -7.572340407 -7.021219955 -8.275869925 -8.768136245 -7.076591805 -8.566414496 -7.190697886 -8.007460476 -7.804664479 -7.223172575 -5.952852519 -7.509906356 -4.963261973 -6.820309992 -6.53828427 -7.161217925 -7.134197412 -6.891871771 -6.253538241 -6.543049048 -7.119465556 -8.801662957 -3.069048661 -6.945869096 -6.235005021 -9.008843653 -7.168829032 -7.054109007 -7.100661978 -7.595344023 -7.617099422 -6.042112725 -3.878655265 -8.806756424 -8.918787773 -9.242242833 -8.033716423 -4.614405149 -2.38833461 -6.639631369 -7.274379515 -6.873794598 -7.682635047 -9.164807729 -8.416411311 -8.661040463 -8.311240323 -7.467267982 -7.221019719 -9.131392143 -9.306238607 -7.574912218 -5.077121643 -7.584013812 -7.227477963 -2.276223246 -3.307528378 -3.036401242 -2.88419927 -3.371825745 -3.15081605 -6.618927321 -7.543666714 -6.584466215 -6.142914611 -7.824779839 -7.833748951 -5.312567196 -7.096966891 -7.516633308 -7.492348846 -7.596792326 -8.569405555 -7.638060523 -6.472129104 -7.553085175 -6.849203402 -2.881620471 -3.005419551 -7.261118383 -5.675122168 Creatine 0.396331434 0.642504647 0.598564387 1.866884932 0.35102263 0.304828659 -1.209297029 -0.03747765 -0.184716667 0.4865306 0.65435258 0.237995581 1.24439817 0.362833819 0.660475032 1.360730538 0.776168075 0.91912079 0.116423776 0.165724613 0.539160919 -0.237138002 0.933218099 1.285402477 1.186187367 0.35478245 1.391369042 0.145402506 0.711981265 -0.096851159 1.648117566 1.719306521 0.813130914 1.363065575 1.125523581 0.887311842 1.177777363 0.555466956 1.579433375 1.402109022 0.079540536 1.061908244 0.54050711 0.10855368 1.493161583 1.397416613 2.318597287 1.545300401 1.211903326 1.244569727 1.152620463 0.962995015 1.108621055 0.424128494 0.762519755 1.352008081 1.668022665 1.577213386 1.261830445 1.273215229 1.456344272 1.210286232 0.519918238 2.30645218 0.680552716 0.982188647 0.558359903 1.143003508 0.865245582 1.57338902 1.19987698 0.960081009 0.67305866 -0.230880475 0.650083784 -0.200670847 1.53356364 1.942466497 0.783892718 1.028573177 1.630864877 1.751852373 0.943209378 1.188961944 1.528547509 1.993614318 1.120265862 1.748500093 0.627551361 0.721940767 0.120990496 -0.128079698 Xanthine -4.800005717 -5.224568897 -5.017943908 -4.346695749 -4.750237757 -4.174671358 -3.641388033 -4.246602804 -4.497396303 -5.149431463 -5.554704819 -5.075168265 -5.119765498 -6.133163841 -4.414881402 -5.181733623 -6.598448152 -5.223314532 -4.517932907 -5.169033409 -4.661177856 -4.384293526 -4.067810438 -4.691757601 -5.084744267 -5.352612764 -5.145212067 -4.843976091 -4.738856597 -4.211747125 -4.822888652 -5.594982959 -4.532864946 -3.682054886 -5.319921303 -5.867399415 -5.031299051 -4.737565343 -4.1768485 -4.152031573 -5.940080459 -5.272414471 -4.544443392 -4.727460708 -5.062696199 -5.317986713 -5.862153631 -5.287071977 -7.347812498 -3.851640231 -3.060909054 -3.525065161 -4.506974372 -7.209798918 -5.698495939 -5.549930494 -5.807144286 -5.812744349 -4.711512349 -4.667245361 -4.82090896 -5.008463325 -5.569588807 -5.94061919 -5.133377219 -5.297566248 -4.247809003 -5.190390115 -4.32488432 -4.112717079 -5.613129521 -4.922212832 -5.078167633 -5.011919009 -5.214940294 -5.070610756 -4.729467614 -4.622303661 -4.447207074 -4.035770909 -4.659866984 -5.232585256 -4.618466025 -5.509454926 -5.810872004 -5.013448323 -5.840004428 -5.311875078 -5.280638292 -5.530663476 -4.16045578 -4.030813115 Indole -7.522745392 -6.703191818 -5.48141221 -8.067644112 -7.689409207 -7.900902835 -6.517018218 -6.259000663 -4.570617897 -5.528231718 -9.41425229 -8.578373057 -6.011344338 -5.834938186 -6.337082593 -4.360897015 -7.654321715 -7.007926723 -6.507493364 -6.68087971 -6.745928891 -5.205025954 -4.734109819 -4.004505305 -6.975482479 -7.958214018 -7.537292974 -7.332564904 -6.03152511 -6.502653303 -4.118028653 -3.920207249 -7.94554491 -6.468171595 -6.886492944 -8.542981568 -3.770704165 -3.10282387 -4.674703997 -5.007368743 -7.88578694 -6.923558173 -0.772681614 -4.424106206 -4.273273393 -4.645852139 -5.88257496 -5.377321155 -5.648424601 -3.329644297 -6.975052321 -7.049864201 -4.54038439 -3.766204349 -7.398131416 -8.174646308 -6.515387883 -3.822430556 -5.083447092 -4.931167101 -2.091586193 -1.968531917 -6.286649135 -6.838364127 -5.365118059 -5.368009599 -3.103546827 -2.665929413 -2.507217736 -2.299312156 -4.484768189 -4.726355837 -3.561933381 -4.133060819 -2.076088192 -2.392190305 -2.555409212 -2.41875593 -1.942978081 -4.95044712 -4.530469206 -3.669490909 -5.370289825 -3.526200019 -5.600403064 -4.43123354 -5.198853308 -3.847133578 -5.961927141 -6.574496307 -5.706668517 -4.053836682 Betaine aldehyde -5.08741567 -4.974288632 -4.709513929 -4.01097739 -5.615845845 -5.577012873 -6.093522073 -5.994781929 -5.122528012 -5.49743829 -5.812449004 -5.659138861 -4.715974189 -7.06635372 -3.935577456 -4.564810376 -5.070487288 -4.617793817 -6.147017216 -5.95484706 -5.371129414 -5.219992331 -4.764460933 -6.639167166 -4.480977042 -4.978580507 -5.233621938 -6.630688373 -4.702717585 -4.388797864 -4.484633931 -6.219765419 -2.919147472 -4.63418949 -4.582306431 -5.916618788 -4.306834128 -4.637098686 -4.806229657 -5.434329371 -6.188332403 -5.359225241 -5.301741534 -5.75809268 -5.088785735 -5.15452099 -4.196211412 -4.754847135 -7.289097232 -4.972492524 -5.290860269 -4.948181685 -5.011589402 -6.229301549 -5.810422627 -5.403570413 -5.640927811 -5.726824161 -6.268043571 -5.684539155 -4.863855855 -4.835157739 -4.369132074 -6.338425866 -5.563822002 -5.598905444 -4.622078035 -4.614439359 -4.263571648 -4.586412488 -4.66003091 -5.203588401 -4.871633422 -5.283438931 -6.004281447 -6.028549922 -5.691624883 -5.670924281 -5.47557673 -5.945878585 -4.919583035 -6.07978279 -4.374659379 -5.363823398 -4.843255438 -5.365190643 -5.610925425 -8.175673127 -5.6587988 -4.786901032 -6.072859564 -5.762555914 Guanidinoacetic acid -7.218236034 -6.628433317 -7.504162413 -6.019615512 -6.629470237 -4.279746002 -7.193996782 -6.679158761 -6.962818296 -6.569337146 -7.849420252 -6.531399619 -6.617807007 -6.265209542 -6.219015787 -6.037767996 -5.344554724 -6.266374777 -6.158966508 -6.412297992 -7.39708939 -5.820303306 -3.893216049 -3.365440384 -6.272395067 -6.324081191 -6.157826587 -5.403837618 -6.425393235 -5.800130279 -4.895200403 -4.929664026 -4.537302119 -3.829140613 -3.886021028 -3.719346934 -4.608327111 -3.256465829 -3.672018754 -3.261766328 -3.931669448 -4.337324039 -2.74037116 -4.724607543 -4.237114245 -3.906425955 -5.220457946 -4.646565005 -3.694011078 -4.242656439 -5.085820238 -5.156028871 -3.713141338 -4.772835187 -4.004390015 -4.094657849 -4.574622618 -5.175441387 -3.553650538 -4.345880049 -4.400070521 -4.418373478 -5.453334394 -3.94359382 -5.488036695 -4.907254398 -4.027141037 -4.039097565 -6.711148276 -5.559358174 -5.194672417 -4.94697797 -4.78786386 -4.217385929 -3.857027541 -4.115417571 -4.235341193 -4.42345815 -4.672702909 -3.971628636 -4.719399173 -3.99661309 -4.612027664 -4.552619242 -5.28095871 -4.813110889 -4.744805158 -4.501916027 -7.767057345 -7.449065696 -7.388392177 -5.820071731 Glycerophosphocholine 0.279199382 1.336477915 -3.129781039 1.346269882 1.934830395 2.090866733 -2.127054907 1.696846699 -0.350977746 1.564697639 0.124992783 0.365497858 1.093070405 1.447655397 1.505486652 2.431770091 -0.599021465 2.618840788 0.46042294 1.246613068 -0.02232639 -0.573552732 0.401052835 2.22097754 0.799309588 0.75015004 1.333021702 0.986211742 1.251950963 0.167641283 2.916884693 2.354134384 -1.604752702 1.018236488 1.695284452 1.399329621 0.206155949 1.52785267 0.848852973 1.017620435 -0.28445352 -0.169074526 1.276407825 -0.0698991 1.547003392 1.807412325 0.018645505 1.921188904 0.849187499 0.568964837 0.44093519 0.593349143 0.723526616 0.379517452 0.182614171 1.115172931 1.221538997 1.550281459 0.243970247 0.774817848 -0.502684518 0.411978612 0.326293867 0.356579028 -0.165358808 0.091129174 -1.366482104 0.104862222 -0.707133831 -0.14069697 -0.204870421 -0.038724198 1.731254981 1.167780426 1.240639837 -0.750611991 0.525998261 -0.454546482 1.709278228 0.601566236 -0.752299778 1.871878656 0.987802967 0.332040327 -1.656902215 0.729179586 0.928008398 1.801386856 0.599905443 0.027052688 -0.253708178 2.617725866 Betaine -2.50901146 -2.168932926 -3.145957222 -1.657455445 -2.348579781 0.238578593 -2.580934249 -2.316907028 -2.265793786 -2.256479567 -3.395170896 -2.017944884 -2.256054137 -2.030008399 -1.954492493 -1.934415428 -1.187024227 -1.749522837 -1.539266364 -1.814348068 -3.044675138 -1.21370501 0.361037369 0.844606755 -1.808699739 -1.996378766 -1.804742431 -1.358558888 -1.921404794 -1.635047259 -0.683327085 -0.705945594 -0.202577107 0.423662683 0.518145519 0.650117577 -0.177927795 1.188119144 0.730963964 0.725353777 0.125233061 -0.208203869 1.819839453 -0.31972738 0.233912824 0.832013299 -1.319969923 -0.724285531 0.627022518 0.075192144 -1.187493124 -1.179208951 0.492334593 -0.51007283 0.252912165 0.147441485 -0.322076302 -0.777870357 0.908176772 -0.045650048 -0.475268158 -0.613567944 -1.048090574 0.178618581 -1.490241424 -1.163881232 0.330979873 0.281656812 -2.413524641 -1.236635839 -0.975888409 -0.62120014 -0.142542244 0.307985831 0.333380078 0.084460157 0.086577233 0.075027703 -0.5116562 0.320695906 -0.418736388 0.304090802 -0.692063336 -0.776566354 -1.568196702 -0.562321963 -0.411420264 -0.250491484 -3.306022076 -3.139116537 -2.797749865 -1.493174061 P-coumaric acid -8.417197418 -7.367739125 -4.287896806 -3.068086965 -8.599241525 -7.590229442 -7.113832383 -5.967308953 -6.802674484 -7.487507499 -8.634086772 -8.268925199 -7.000642972 -7.415530103 -7.883270887 -7.154565687 -8.007546286 -7.566517475 -8.560418346 -8.028229166 -8.158909576 -7.680761636 -7.225494992 -6.307762235 -7.919952404 -7.601884723 -6.928316119 -7.105804589 -7.657226655 -6.791119739 -7.108519686 -7.173677363 -7.51205223 -4.869938566 -6.939646582 -6.271491955 -7.69288935 -6.849570124 -6.746165762 -6.912301783 -7.999049908 -7.498528283 -6.020762711 -4.83840643 -7.145180964 -7.494648066 -7.515573761 -6.565734464 -4.410840441 -3.152989685 -6.836657686 -6.743159604 -6.786566691 -6.345752637 -8.567445235 -7.669069302 -6.874125083 -6.562733781 -7.291570166 -6.985144263 -7.85774983 -7.767696524 -6.78835223 -5.772379059 -7.13986863 -7.341406279 -3.271856699 -3.485314787 -4.471921872 -3.783865843 -4.200474835 -4.035489066 -7.206847891 -7.497846859 -6.744807289 -6.927009722 -7.555494156 -6.893946111 -6.045010538 -7.711453153 -7.626141786 -6.560968942 -6.588072985 -6.868216913 -6.07245588 -5.961230705 -7.241674023 -6.48507291 -5.187899001 -4.789206093 -8.296159976 -8.116039893 Pantothenic acid -9.14228348 -8.057816329 -6.816251271 -5.000948346 -9.370677774 -8.159964648 -8.06797849 -6.149977652 -7.442060601 -7.812253346 -9.284344137 -9.233764069 -6.663318741 -7.463982606 -7.708580252 -6.496430891 -8.762219418 -7.477399651 -7.952617752 -7.399082723 -6.894932331 -7.088805932 -6.945881439 -5.974704915 -7.102000388 -7.392708252 -6.69621041 -6.553707865 -7.327544692 -7.379567538 -6.049977167 -7.198411644 -7.927997229 -5.218202225 -5.863154344 -6.349277477 -6.730153798 -6.443312143 -6.417472191 -6.45649048 -7.90146834 -4.949841924 -6.277983048 -4.457460155 -7.943624504 -7.735081043 -7.242785524 -7.636841455 -5.060467349 -4.081508309 -6.807229976 -7.283817652 -5.465606273 -6.849972707 -7.673009015 -6.379425141 -7.809867158 -7.365862967 -6.470583457 -6.623006891 -5.547859567 -6.111163138 -7.039378673 -5.871999736 -6.650521839 -6.344379429 -4.112835888 -4.702338585 -4.440920474 -3.946796757 -4.517142505 -4.104378627 -6.300549637 -6.986607638 -5.77176902 -4.872137597 -6.812760173 -3.305185107 -4.944072683 -4.588743834 -4.893472808 -3.472147485 -4.280623924 -7.037252464 -4.905741017 -5.837625054 -6.541478403 -5.71961492 -5.005629726 -5.018241072 -7.751743855 -8.195451159 Amino Adipic acid -5.775100662 -5.090206584 -6.719862227 -5.127550755 -6.123757502 -2.889418621 -6.149296761 -4.178261866 -4.380432531 -4.256544101 -6.640318726 -4.735803465 -4.199308024 -5.107773647 -4.470094559 -3.187948379 -6.209309626 -4.624008739 -4.61890136 -4.032042453 -5.633974173 -5.241619461 -4.298589484 -4.114341407 -5.298886206 -5.450287408 -4.789147683 -5.222007887 -4.746090954 -5.810425423 -2.580708481 -4.482639897 -5.402531668 -2.822998638 -5.518307494 -4.787070247 -5.264886395 -5.028041065 -5.254167689 -4.88030839 -7.192368444 -6.381900972 -3.642663149 -6.032310949 -3.632119178 -4.366866719 -6.201656341 -3.760622719 -5.13830858 -4.013872764 -4.933507319 -5.12169835 -5.275950957 -7.079500574 -5.409745007 -4.018781867 -4.268820886 -3.578596011 -5.025782357 -4.457689444 -5.088328917 -5.912984987 -5.434604575 -2.732440144 -5.980011338 -5.223331588 -4.739846597 -4.130379457 -4.737395402 -3.870621461 -4.818133633 -4.416808803 -4.634552096 -4.889432733 -4.765478388 -5.45999838 -5.334180255 -4.813778497 -5.518467602 -5.642917171 -4.757087758 -5.324282313 -5.873952327 -4.955777603 -6.02877128 -3.852089372 -4.973764672 -3.740353641 -4.340957348 -5.066139553 -6.051818027 -4.274162629 Imidazole -4.034457734 -3.688962988 -3.616617601 -2.671653593 -3.834676615 -3.627274309 -4.202608594 -4.846870854 -4.507212782 -4.314746441 -3.85871906 -3.939415134 -4.632997972 -5.541356403 -5.333843449 -5.878091878 -5.488670787 -5.380829272 -3.965334091 -4.45673414 -4.647318405 -4.232741536 -4.953097527 -5.337532598 -4.612609892 -4.520180212 -5.571498562 -5.20358855 -5.268511988 -4.639268951 -5.992013087 -5.486882852 -5.834747386 -5.465165315 -6.055596644 -5.80325333 -5.565617945 -5.444349302 -6.092879971 -5.858607482 -6.231782795 -6.012420422 -6.041101751 -6.698750031 -6.316441706 -6.76713314 -6.889511192 -6.361956259 -6.037818197 -5.51827492 -5.884804402 -6.382398877 -6.264408766 -6.055386249 -6.637116306 -6.65012349 -6.702127003 -6.962913064 -6.173618702 -6.24308582 -6.236943328 -6.048592356 -6.202066716 -6.881295282 -7.149601686 -6.645136219 -5.861207581 -5.41222296 -4.942718983 -4.940336782 -7.148852836 -6.881674647 -5.481137277 -5.893247549 -6.294281627 -6.78656797 -6.687660408 -7.296165009 -6.197491137 -6.004636527 -6.628236098 -6.830551988 -6.464749183 -6.751196687 -6.428353307 -6.314233085 -6.789864696 -8.287434676 -4.431173874 -4.82652684 -4.11213404 -4.05661617 Propeonyl Carnitine -0.960882467 -1.235831002 -3.753184846 -2.678039179 -1.689307781 -0.829420947 -3.233882565 -2.83979661 -0.126460211 -1.505738258 -2.642587555 -1.618247492 -1.46374288 -2.260873863 -1.943070633 -2.052035873 -1.576052286 -0.124469656 -1.487509279 -1.946251964 -2.641556798 -1.56235381 -0.158243426 1.674901443 -0.079396326 -0.883475172 -1.225503056 -1.625109222 -0.971366602 -2.224040878 -1.234368563 -0.277829936 -2.109828833 -0.044445245 0.970158673 0.199996059 -1.598729152 0.533333948 0.122089141 -0.063857138 -1.127503537 -0.969501312 1.628453601 -0.844008436 -0.865437445 -1.013226721 -1.796442377 -0.841515516 -2.502789197 -1.14025035 -0.785996567 -1.361625229 0.310988698 -2.173286784 -1.458288767 -1.186495917 -0.950578739 0.06111118 -1.764145761 -0.677996252 -2.81560371 -2.42902326 -2.885312339 -1.390673444 -2.422889597 -2.09698541 0.011941697 -0.789027245 -2.497017716 -2.507604292 -2.281106866 -1.038385104 -0.539035033 -1.299457765 -0.262397868 0.150524124 -1.776916539 -2.063514051 -0.728991076 -1.460459839 -2.163823217 -0.38268625 -1.184876131 -0.442207712 -3.178390325 -3.610501575 -1.58355071 -1.446280604 -2.85333087 -3.554553037 -2.106112349 0.436538599 Homovanillic acid -10.50861425 -9.876017002 -6.879513364 -5.696081883 -8.545732173 -9.89772045 -10.21347006 -8.990549918 -9.802217573 -11.03361322 -8.467739784 -8.202201398 -9.732076167 -10.99200315 -10.83752992 -9.923352394 -11.22006316 -10.68134824 -11.17646639 -11.00645593 -10.62229715 -11.05323712 -10.27853708 -9.212168835 -9.890488777 -10.43920267 -9.72162902 -9.639939562 -10.30266705 -10.02669886 -9.880432697 -9.735095029 -10.20919405 -7.742243552 -9.974775326 -9.671787391 -10.67246536 -10.13713674 -9.918599799 -10.08118415 -10.42972065 -11.21495075 -8.650158256 -7.812319486 -10.14421491 -11.24167734 -11.18271791 -10.14487424 -7.059922177 -6.151865323 -9.762890437 -10.00778612 -10.4860011 -9.185927894 -8.385883924 -10.48135004 -9.821056278 -8.969113202 -10.66076488 -10.24216087 -10.67877101 -11.27774658 -9.311285351 -9.210599983 -10.20279907 -10.62757683 -6.353233594 -6.454598491 -6.873304509 -6.750606786 -7.36004066 -7.400285414 -10.23170632 -10.66686104 -9.424011496 -10.31307145 -10.78448275 -9.930145721 -9.453197118 -10.15177959 -10.43476563 -10.19339653 -9.463687609 -9.367557253 -9.584157201 -8.874863992 -10.3619015 -9.425514786 -7.917802918 -7.479893479 -11.80868434 -11.01156661 2-Methylbutyrylcarnitine -1.668882309 -2.469169372 -4.132516064 -3.426550059 -1.570259886 -3.479924208 -2.711786609 -2.137762609 0.874675451 -3.059358109 -3.601429099 -3.489521392 -2.302315539 -2.078408403 -1.915099786 -1.946710121 -2.778653165 -1.431086833 -2.721002532 -2.904306223 -3.514464128 -2.957787008 -0.596191537 -0.400555024 -0.052191409 -0.822522769 -2.016930131 -2.376598603 -2.123910951 -3.903660832 -1.835013177 -1.833003359 -4.086353082 -1.402254303 0.072943502 -3.051133614 -2.788573084 -2.949894333 -1.828737814 -2.374034481 -2.035638751 -3.633636878 0.609681278 -1.4808215 -2.5551898 -2.856761715 -3.913945995 -4.179851557 -3.733299403 -2.065703235 -1.418468862 -1.777463168 -2.369597728 -3.98792402 -3.557739308 -3.417867228 -3.194518226 -2.387266015 -2.346824814 -2.517979884 -4.719169929 -4.207235235 -4.264522763 -3.298906496 -3.825953742 -4.583614202 -0.7035367 -1.443454837 -2.040283187 -1.907340661 -3.142683629 -2.5895221 -2.674524356 -4.260321819 -2.015047953 -1.07265801 -3.427642526 -3.827390542 -0.122953493 -4.119685692 -4.889899338 -1.665130647 -2.732000597 -1.614227361 -5.844362646 -3.275172688 -4.385928924 -4.002118035 -2.15847344 -3.052618456 -3.302940494 -2.777539971 Aminophosphovaleric acid -5.181541179 -4.425809052 -1.965873875 -0.600274799 -5.239659551 -4.475874121 -4.45648247 -3.532149591 -4.039517335 -4.532842166 -5.079284156 -5.186316874 -3.469887639 -4.698718407 -4.429815511 -3.695402548 -4.512280497 -4.042266569 -4.272960934 -4.482342474 -4.503404095 -4.63626434 -3.459976541 -2.784480546 -4.015421772 -4.526287752 -4.010973125 -4.369529649 -4.207264535 -4.678495245 -3.06288917 -3.610322994 -3.495282014 -1.439304559 -3.146730166 -3.032975018 -4.094770839 -3.521031486 -3.12728321 -3.373995578 -4.34262106 -4.152283835 -2.821373042 -2.107854963 -3.288914504 -3.704355389 -3.947637164 -3.543165309 -2.237258453 -0.430464772 -3.998089886 -4.199878365 -3.114595894 -3.854248834 -4.308459111 -3.336779427 -3.705036768 -2.929351555 -3.371096467 -2.819059908 -4.666991273 -4.762832208 -3.788473483 -2.54083842 -4.689661717 -4.570312586 -0.536841017 -0.724778874 -1.470336579 -1.023373363 -2.1652079 -1.542761676 -3.328580933 -4.169718346 -3.349227253 -2.932843943 -3.489802193 -3.332809743 -2.553689677 -3.483154801 -4.107742454 -3.671855243 -4.339470405 -4.009560107 -3.555533517 -2.890933215 -3.373819623 -2.497253567 -2.684895121 -2.831175592 -4.630942384 -4.409773575 Methylcysteine -0.021024013 1.028746413 -2.539175477 -2.194952508 0.810544916 0.694647776 -1.724185121 -1.46029771 -0.693021671 0.549194033 0.552682157 0.913840099 0.545510723 -0.151357905 0.427728915 -0.401583829 -0.897412422 -0.367273257 0.230144402 0.745558543 0.599121783 0.28705677 0.718877284 0.597337079 0.041587878 -0.673021092 0.123905773 0.553638693 0.201215337 -0.791347038 -0.537166788 0.800868042 -0.673361143 -0.621050257 0.40154017 0.877187197 0.523293348 0.688548651 0.382455955 1.035569898 -0.455287648 0.634763406 0.192941752 -1.970561463 0.921109382 -0.449369655 -1.066956038 -0.23119676 -0.583442759 -0.958465637 -0.225779452 0.360102381 0.773213573 -0.790598464 0.793078642 0.493782734 0.858709758 1.586844929 0.099472692 0.865492706 -0.854080527 0.677075275 -1.310592051 -0.062872413 -0.835683331 -0.362320966 -1.195938856 -1.226323941 -1.615977964 -1.607779588 -0.702918768 -0.925396806 -0.259968156 0.069297093 -0.674422994 -0.980536817 1.255558858 1.243551696 0.847426432 -0.026081458 -0.621082681 0.481117831 -0.544434819 0.63693215 -1.356361562 -0.889061177 -0.991341151 1.197635284 -1.593288418 -1.574285435 -0.892591499 0.948109403 metabolite_name Kegg ID Retention Time(min) Precursor Ion Product Ions Aminophosphovaleric acid 2.6 132.1 86.1 S-Adenosyl-L-methionine C00019 3.5 399.2 250.1/136.1 Aspartic acid C00049 2.2 134.0448 73.9/116 Methionine C00073 3.2 150.0583 56.1/61.1 N-Acetylglucosamine C00140 2.4 222.1 138.1/125.9 S-methyl-5-thioadenosine C00170 2 298 136 Adenosine C00212 2.5 268.1 136.1 Riboflavin C00255 2.3 377.2 243/172 Creatine C00300 1.3 132.1 90/44.1 Xanthine C00385 1.8 153.04 136/110 Indole C00463 2.6 118 91 Betaine aldehyde C00576 1.7 102 58 Guanidinoacetic acid C00581 3.1 118.1 30.1/43.1 Glycerophosphocholine C00670 3.7 258.1 104 Betaine C00719 2.9 118.09 59.2/58.1 P-coumaric acid C00811 3.5 165.1 147/91.1 Pantothenic acid C00864 4.8 220.1179 90.1 Amino Adipic acid C00956 5.9 162.0761 55.1/98.1 Imidazole C01589 1.8 69 42.24 Propeonyl Carnitine C03017 2.8 218 85/60.1 Homovanillic acid C05582 3.4 183.1 137 2-Methylbutyrylcarnitine 2.4 246 187 Methylcysteine 2.4 136.02 119.02