metabolite_name 78_15 89_39 29_8 53_51 37_4 67_56 39_61 83_1 20_14 12_40 9_52 47_54 30_70 75_75 15_9 79_11 42_49 95_64 38_68 34_69 27_28 2_3 94_7 24_10 90_45 70_13 44_59 54_66 7_72 28_47 4_19 77_5 50_20 84_32 64_43 43_48 14_22 25_55 40_74 17_57 32_58 23_60 73_67 93_73 2-hydroxy-2-methylbutyrate 1.3336121 0.7360402 1.5705143 1.1681509 0.8507745 0.7136353 1.3305313 2.6337206 1.2028317 0.7840167 1.6890590 0.7225766 0.5960374 1.1658421 4.8866249 1.1022645 0.6209442 0.6655609 0.6937540 2.0116041 0.9027926 0.6138547 1.1918185 0.9493077 0.6912727 1.1589991 0.7537522 0.6123097 0.9652791 1.1789572 0.6417004 1.2610045 1.0409936 0.8677655 0.8523512 0.7919720 1.1716520 0.8346757 1.2412805 0.5568455 1.3838526 1.3275364 0.8014076 0.4182115 2-hydroxyglutarate 0.5956551 0.8728761 1.2168332 1.4777602 0.7278204 1.1974350 0.9622891 1.8969179 1.3215029 0.7938932 0.8405030 1.0494823 0.8733755 0.4870537 3.5709049 1.7714735 0.5088413 0.3911210 0.9186771 1.4185687 0.7475333 0.9100915 1.0458213 1.9275216 0.6117797 0.9800762 0.7751802 0.6319824 1.3497520 1.1810091 0.9531349 0.5242757 1.0147373 1.1916255 0.6261121 1.1903918 0.9109485 1.2335776 0.9727981 0.7583692 0.9758134 1.1435381 1.0841121 0.9415771 2-methylacetoacetate 0.9293642 0.9955335 1.0405571 0.9612566 1.0818340 0.9055971 0.6829194 0.7076460 0.8948449 0.5717404 0.3853052 0.6137331 0.9008739 0.4441566 0.8067308 0.8624791 0.8345124 1.0081788 0.9602471 1.4326158 1.0011713 1.2221813 1.0460016 0.7455086 1.9817084 1.0033602 1.0964023 0.9063944 0.5227398 0.6644706 1.1694005 1.0958971 0.7120534 1.1825169 0.8650015 1.4675399 1.3731819 1.1623657 1.3047380 0.8227156 1.2318030 0.7647670 1.1830307 2.0741489 3-methyl-2-oxobutyrate 2.0108609 1.0336494 1.2806213 0.9369397 1.0870915 0.6508788 1.2999717 1.1308204 0.7219834 1.1295438 0.9564215 0.9440439 1.5724923 1.1475879 0.7915663 0.8793807 1.2514332 1.1042502 0.7249861 0.6540120 0.9498792 1.2373261 0.8560997 1.2601818 2.1667370 1.2358433 0.8726997 1.3109633 0.9890953 1.1575847 1.8682727 1.9868767 0.9556536 0.7452027 2.2406678 2.1278091 1.2556116 1.2433821 0.8630960 1.2283565 1.1173290 1.3900246 1.0501849 1.6037556 3-methyl-4-hydroxyphenylglycine 0.97183333 0.46044003 1.20835500 0.70631118 4.23537448 0.49770161 0.49996932 0.23354466 0.06457832 0.56156776 0.81667295 0.24456736 1.00042929 0.41946890 0.14470868 0.58155819 0.30650633 0.40230478 0.63597400 0.66057227 0.30152762 0.32023217 1.12982700 0.61506042 0.74123097 0.87216265 1.93388598 1.49481712 1.52317299 0.52940574 0.87026968 7.18470222 0.31295805 1.11362091 0.56303014 0.34587377 0.87046910 1.12671536 0.95475382 0.59080062 1.03793258 0.79177120 0.90582726 0.71563738 3-phosphoglycerate 0.9053689 0.4651856 0.3552815 0.4569311 0.7524836 0.3769303 0.8641082 1.1859133 0.8935578 1.2454580 1.6410724 1.1541740 0.7563115 0.7549938 0.1533894 1.0844581 0.6489025 0.5888093 1.6507926 1.6642003 0.5531190 0.4274295 0.9233033 0.6425456 0.8053511 0.8652459 2.3357076 1.5481601 0.8349019 1.5583062 0.4643811 0.2352484 0.4910632 1.1161579 1.0106647 1.1093387 1.7592816 2.7253339 2.0170912 0.3031187 1.8549926 2.1217138 1.5923568 0.5642586 4-hydroxyphenylacetate 0.58251021 0.14761674 0.59723778 0.49861037 1.38352080 0.18562235 0.03787699 0.15927739 0.07626523 0.12561987 0.11029258 1.55728980 0.33997574 0.07725031 0.08228221 1.02224523 0.31061925 0.13588632 0.25369319 0.37955553 0.36373783 0.67846563 0.29196808 0.37470103 1.01395752 0.86918151 0.21625673 0.29486813 0.21639042 0.21148768 6.34479984 7.78997293 0.89451899 0.71853216 0.58228851 0.50242685 0.44045518 0.55998675 0.56580451 1.30857091 1.92110971 0.92768775 1.20648377 0.65476616 5-hydroxyindoleacetic acid 1.1283302 1.4268348 0.2682229 2.0831996 3.5627419 0.7267059 0.7696193 0.9521267 1.0462852 0.4269410 0.8593963 1.3065266 0.6833040 1.4801578 0.1860895 1.0146787 0.3125937 0.3067452 0.7842188 1.1141885 0.5095784 0.3373887 0.5189161 0.8579105 0.5577223 0.8926834 0.8491115 0.6378293 0.6371094 0.5114908 0.6373258 0.3215211 0.8766907 0.4594014 0.4403022 0.5875163 0.9836869 0.5512047 0.8481285 0.5382035 0.8882282 0.7311829 0.8570429 0.3990951 Acetoacetic-acid 1.0264466 1.2260943 0.5585107 0.2822926 1.1777683 1.3850265 0.6080154 0.5989163 0.7000860 0.7550494 0.2424342 0.3638364 0.1406520 0.9122814 0.8552678 0.7386425 0.1989760 0.8280672 0.4522128 0.8112602 0.4708598 1.4464854 1.7045475 1.2197898 0.8046486 1.3477702 0.6975741 1.4614702 0.9766101 0.9290669 0.7490744 2.2334890 1.6008881 0.9486151 0.8702600 0.1897760 0.8105601 0.8701205 1.5349898 1.0880654 0.4299756 0.5379336 0.3769606 0.5839059 Acetyl-coA 0.6712142 0.7391400 0.5444090 0.4254851 1.7874793 0.7130765 1.4662359 0.1805622 1.1315600 0.6773210 1.7967001 1.1460157 2.1128880 1.3601064 0.2724878 1.2151586 0.4938352 0.8955380 2.1092992 1.5036127 0.4718861 0.5499746 1.0812561 0.2738986 0.9585327 0.2726803 0.5991100 1.0505245 1.7664979 0.4059544 0.3514844 1.7578145 0.3607497 0.6398653 1.0274423 0.9657655 0.8232041 1.0551053 0.5483020 0.6304698 0.9674848 1.1098040 1.0510040 0.5232834 ADP 1.2772170 1.0243169 0.6903967 0.5777649 1.6616222 0.8725313 1.1990242 0.7991665 1.1172208 1.8141955 0.8028351 1.8919947 1.8336570 1.4276202 0.2810689 1.6714603 0.7267228 0.6960209 1.9945480 1.4738589 0.2181262 0.5735504 0.8174765 1.2365037 1.0381337 1.2455118 1.9566883 1.1268760 1.8367483 0.7114857 0.9657022 0.2754795 0.4546017 1.0415289 0.6331342 2.3781295 1.2768309 1.3579602 1.2602320 0.5791164 2.0477193 0.9929774 1.5756191 0.6104331 Argininosuccinate 0.7821254 1.1527747 1.1204662 1.1677710 1.3609117 1.2693176 0.9208531 1.0827391 0.8770538 1.0454292 1.0901291 0.9382531 1.2303540 0.9189969 1.0408723 0.9250089 0.8467980 1.0438957 0.9878967 0.9728039 0.6885419 1.5262038 0.9356972 0.9191525 1.1919405 0.8375770 1.0654243 1.0939346 0.7223970 0.7771599 0.9469302 1.3028179 1.2666847 1.2976494 0.8635012 0.7778327 0.8433553 0.7690976 0.8652481 1.3375459 1.0645354 0.6593315 0.7050798 0.9659095 ATP 0.5531879 0.8591603 0.8271094 1.3748805 1.3194151 0.6410125 0.5622425 0.2973985 3.9826762 1.1460682 2.1972541 3.1052518 3.2818426 1.4886745 0.1798311 1.5814469 0.3727931 0.3116855 1.2487922 1.7286431 0.1361393 0.3808349 0.5859623 0.9593807 0.6565183 1.2798687 1.2212378 0.8538009 0.9852506 1.0990865 0.3141834 0.1122194 0.6176962 1.3514441 0.7475164 0.9820199 1.7524889 1.1450261 1.0444953 0.2193273 3.4159366 1.2826992 1.7462847 0.7795275 Biotin 0.36651373 0.31863576 0.57855060 0.24605088 0.86351614 1.58866177 0.20862136 0.33110080 0.08984520 0.84430284 0.17016206 0.20581882 0.07445811 0.90480720 0.35438397 1.59491750 0.22264176 0.23769838 0.66107249 1.71275854 0.98332269 1.77577538 1.19990253 2.12599576 1.55873282 2.69457136 1.23733481 1.38288375 1.64947903 0.89708446 1.29016832 0.95444961 1.72816334 1.45263896 0.93559406 0.16816696 1.23612458 1.08980139 1.74255472 0.87262808 0.94101464 0.73531239 0.76984270 1.01787934 cAMP 0.4457100 0.5068673 0.5334435 0.7471848 0.9214356 1.0010534 0.4028008 0.7124634 1.8406011 0.8040941 1.0456712 0.5797141 0.3967682 0.5594776 0.4523823 1.4722933 1.0348986 0.5817354 1.3202054 1.7002389 0.6320720 0.9723522 1.0296083 1.0196854 1.2976151 1.3124182 1.2050628 1.3722845 0.6928749 0.4981767 1.0799207 1.3602735 0.7848457 1.1029395 0.5166303 0.6584128 0.8867157 1.1568729 1.0680255 0.8261068 1.0292498 1.1782149 0.7773026 0.5914966 Cholesterol-sulfate 0.7274191 0.5962546 0.5387677 1.6919972 0.8735030 0.6723666 1.3336804 0.9541175 0.5660742 0.5122448 1.3119097 0.8948422 1.2499301 0.5337355 0.8153004 0.8774517 0.5456577 0.6899077 1.5887690 1.9794074 0.4376635 1.6658691 0.9340777 0.3598500 0.5914701 0.8842104 0.8358780 1.3384422 1.3975832 0.5539324 0.5381277 0.1632695 0.2608561 1.0627253 0.4536522 0.8271557 0.8911991 0.9108600 0.6396189 0.6300744 0.5318996 0.6374835 1.1598559 0.9201346 Citraconic-acid 0.8212544 0.6332078 0.7972823 0.7042013 2.2899294 1.1653884 0.9984987 0.9734439 1.1259328 0.5722010 1.4821542 0.4971026 0.7192652 1.3701617 0.5136920 0.9745802 0.4761390 0.5916743 1.2538348 2.0334478 0.4540686 0.5125022 0.6705703 1.3634004 0.9443540 1.3808425 0.6643786 0.5767189 0.7282885 1.2783559 0.5571806 0.8421219 0.5388260 0.8055646 0.6106088 0.7872764 0.9693931 1.6118418 1.1658691 0.5629943 0.7230626 0.7588422 1.7466930 0.4175723 Deoxycholic-Acid 0.5567483 1.1529461 0.5326273 0.6088159 0.6860179 1.0043398 1.0174598 0.2623884 1.4880752 0.5868090 1.2736104 2.2424713 2.4685844 0.6095603 0.1598009 1.3329136 1.0101717 1.0775322 1.8636105 1.6832366 1.4402042 0.3736166 0.7569887 0.3064387 0.5771253 0.4631108 1.4081654 1.2775249 1.3729894 1.1160350 0.3285370 0.2777065 0.4849406 0.8760153 1.3772191 1.5903399 0.8801467 1.3511764 0.9859718 0.4552581 1.3542330 1.4045964 1.0654977 0.8477784 Deoxyribose-5-phosphate 0.6813466 0.9186092 0.7940073 0.7644439 1.0564049 0.6934969 1.1290403 0.8760462 1.0766489 0.9024365 1.3354662 1.1548657 0.7838644 1.1452346 0.6997145 1.2165053 0.9059011 1.0172258 1.2435338 1.2938319 1.0838914 1.8723712 1.4146493 1.6130025 0.9535247 1.2059343 1.2981876 1.1718288 0.8253530 1.4510660 0.8430106 1.1849500 1.3495730 1.1540527 0.9731336 0.9303679 1.0719057 2.0313196 1.1793224 0.8127179 1.1680322 1.2713782 1.2726518 0.8643339 D-erythrose-4-phosphate 1.3305715 3.1420555 2.6248456 1.4370765 2.8761241 3.3113129 2.2898700 0.1113966 0.9033090 1.5547784 0.8526705 1.2462877 0.6347677 0.8367555 0.8555002 1.7616150 0.4996383 0.5599941 0.7000462 4.5736186 0.1874936 0.7613032 0.5158350 0.5019035 1.0012198 0.2714878 1.2423201 0.8123847 0.6968893 0.3650170 1.3646969 0.6749217 1.4144079 0.9694272 0.4119578 0.9535147 0.2796550 0.7613057 0.5808157 1.3342486 0.3444842 0.3441593 0.4737309 0.4971297 Fructose-1-6-bisphosphate 0.8958699 0.9358212 0.5192617 0.9682999 2.3865504 0.4494126 2.0392122 0.3063243 1.7656670 2.6930778 1.7099973 9.7979003 1.2648588 1.0408916 0.3143364 2.2691300 0.6029680 0.5089325 3.2402210 2.2105923 0.2691142 0.3599881 0.7366074 0.8273609 0.5658578 0.6188576 1.7343126 1.3830401 2.4470457 1.2532635 0.5763614 0.3079991 1.2410611 2.9431216 1.0096800 5.3780823 1.9862817 1.8347010 1.6060892 0.4035319 2.4927448 1.5001866 1.1397718 1.0556344 Fructose-6-phosphate 2.3549405 2.1733520 2.4653515 0.5736445 1.7952217 2.7179804 1.9098725 0.2885639 1.1370234 1.8692073 0.9857939 0.8457368 0.3467351 2.0260132 0.4038080 1.2211153 0.2042690 0.8714574 0.5327660 0.9127958 0.1599008 0.4514044 0.7363293 0.5686981 1.0950342 0.5518577 1.1631322 0.9216370 0.4043309 0.2305927 0.7234617 0.9444929 0.5433026 1.3016676 0.3287629 0.5652807 0.3222288 0.7836266 0.4151643 0.9436123 0.2529934 0.3328313 0.3071648 0.2462994 Glyceraldehyde-3-phosphate 1.0531809 0.5889596 0.7270987 0.5355946 0.8974758 1.0105268 1.4658694 1.4240299 0.7325072 1.8254033 1.8706417 0.9538244 0.4183812 0.8700116 0.4528390 0.9488431 0.4497183 0.7022538 1.7538896 1.6278023 0.3448693 0.9973963 0.9349379 0.6410229 1.3780122 0.7501345 1.7151028 1.1429077 0.6252166 0.7801423 1.0866308 1.3110445 1.1636636 0.9736038 2.2473481 0.7764369 0.8394356 1.8996862 0.7473150 1.2763185 0.6425941 0.6181147 1.0869485 0.4750344 Guanidoacetate 0.6947903 0.9448570 0.7188372 0.5333110 0.8050917 1.3684523 0.8009659 0.8918027 0.4098793 0.7393026 0.5120786 1.2752636 0.3306568 0.5655851 0.6774772 0.6173380 1.5881995 2.0904516 1.3177308 0.7127761 1.0160944 1.2069076 1.7679605 1.0955229 1.5740466 0.7478822 1.3061433 0.8453017 0.7930579 0.8322955 1.4079129 0.8828369 1.0807567 1.0055381 1.1521591 1.2032832 1.1705543 1.4532841 1.7403309 1.1962773 1.2738714 1.0670803 0.5974766 2.0203332 Glucose 1.0148905 1.5236789 1.4842431 1.3699315 1.6159416 1.5020382 0.6998193 0.7373570 0.7817629 1.2955438 0.8815645 0.7640580 1.2624650 1.0990513 1.2427781 0.8591425 0.4712465 1.2884251 0.5904256 1.0032061 0.8110885 0.9777085 0.7843932 0.6919288 1.1742675 1.0405201 1.1333064 0.9602299 0.8394093 0.5586598 0.9110310 2.2363654 0.8285206 1.1335773 0.9040060 0.5774561 0.7488692 0.5991116 0.9717144 1.9280791 0.9350429 0.6484786 0.5415245 1.0683121 Glucose-6-phosphate 1.2858684 2.9315926 2.9849856 0.7045205 2.6109397 4.6602692 2.1741065 0.1688440 0.9678326 2.4971674 0.5899018 1.1208278 0.5857188 1.1639271 0.6051115 1.1449453 0.2382809 0.4555078 1.3729860 1.0591018 0.1296130 0.4611084 0.5316279 0.6855669 1.1164161 0.5102786 0.8297046 0.9453035 0.5092780 0.4004967 1.0050970 0.8270832 0.8975504 1.2172549 0.3967516 0.6788856 0.3088991 1.0348301 0.5293550 1.4109519 0.2776025 0.2852935 0.4989673 0.2382234 Glyceraldehyde 1.6760124 1.1438065 1.1471019 0.7386717 2.0412292 0.5261756 0.6971375 0.3624116 2.3046457 0.7736183 0.7763249 1.0842691 0.7927149 0.7418412 0.6213287 0.5832102 0.7133324 1.2714801 0.7526978 0.9080260 0.5229684 1.1132188 0.8191936 1.0457228 1.0395451 1.4128373 1.1605175 0.9443966 0.8615859 1.4521700 1.1957281 0.9859861 1.0796970 0.9219657 0.9512574 1.7252728 1.4789305 1.3781283 1.3915221 1.2699979 1.4003342 0.5521526 1.2926043 1.0672779 Glutathione-oxidized-GSSG- 1.2388538 0.9299534 0.7171363 0.7307196 0.7473780 0.6245044 0.6086429 0.6801115 1.6521083 0.7538261 1.1093006 0.8595287 0.5466727 0.3691568 0.1944175 0.8665089 0.7328528 1.8522889 0.7530248 1.1552435 0.7971691 0.6286880 1.1727330 0.7579016 1.0087449 0.9006665 1.9717982 0.9530334 0.6697197 0.9063160 0.4503144 0.6098832 0.4668582 1.0655543 0.2666532 0.5107448 1.3366259 1.2948316 0.8090480 0.3147850 0.9939960 1.7631168 0.8392552 0.9427842 Homocysteate 1.0399770 1.0383507 0.6802244 2.7079400 0.5571320 0.4739916 0.3394583 0.7994950 0.4374701 0.8626384 0.1711536 0.8082893 0.5970053 0.4171795 1.0159437 0.4822362 1.9307075 2.0361115 0.7493204 0.6442220 0.9289992 1.9476081 0.6330940 0.7118077 2.9361582 1.2476517 0.2504913 1.0649586 1.6250614 2.8652885 0.6834726 0.7461808 0.8461380 0.8938062 0.5237846 0.5950327 1.7582880 0.6296725 0.9263741 0.4049107 2.1199544 1.7336953 1.3784939 2.0579609 Hydroxyisocaproate 1.4075914 0.8925765 0.7594120 0.5755286 1.6458411 1.0315983 0.8228518 0.5685465 0.4345138 0.8970725 0.5196138 0.8549617 0.4787591 1.9439253 1.4111356 0.9885103 0.6474259 0.9675132 0.6913957 1.1276029 0.7916512 0.4965981 0.7082436 0.8676291 0.9395555 0.8898366 1.6094124 1.0629311 1.1421625 0.6941181 0.6770020 4.6435929 0.9142675 0.8654309 0.8470134 0.7325844 1.0370752 0.7069537 1.0205844 1.2072179 0.9867190 0.8664400 0.9871951 1.8266641 Hypoxanthine 1.0168422 1.0108086 0.5036222 0.2806777 1.2562653 1.3943346 0.5663779 0.6093543 0.7632350 0.7152779 0.1961304 0.3536039 0.1701531 0.9303111 0.9405653 0.7206155 0.1925326 0.7269767 0.3967946 0.8694296 0.4859774 1.5353580 1.7498377 1.1867119 0.6865907 1.5113148 0.6777089 1.3682804 1.1475688 0.8753328 0.7705923 2.3862772 1.9139802 0.8666366 0.9975833 0.1586900 0.7804581 0.8870533 1.3660746 1.1295979 0.4654375 0.4738894 0.3105361 0.5617750 Inosine 1.2376153 0.6428413 0.3556915 0.3272012 0.9429370 1.4371789 0.2826747 0.3013708 1.9588321 0.8761162 0.2325259 0.2546285 0.1814898 1.1337991 0.9523094 1.1367448 0.2212529 0.2886136 0.6534041 1.3359721 0.4116058 1.0118500 1.7384223 1.1549895 0.9266564 1.5948743 0.9361591 1.7946042 1.1325266 0.4916710 0.9794713 2.3844780 1.5514867 1.2847020 0.7656048 0.1591426 0.6043856 0.7159170 1.2133942 1.2450375 0.4399317 0.4521662 0.2317928 0.5236734 Isocitrate 0.9464676 0.9553323 0.2771549 1.4551323 2.3913933 0.6955841 0.5865291 1.1375851 2.4240109 0.3398403 1.3912794 0.4499594 0.9375475 1.2024318 0.3122065 1.4270806 0.2450760 0.7830287 1.2003515 2.4148436 1.3018467 0.3330878 0.9931275 1.0262009 0.6830342 0.9689347 0.8799837 0.7874111 0.6575251 0.9131498 0.3773701 0.5121914 0.3121342 0.4142356 0.6257750 0.3981833 0.3819704 1.0063270 0.6000200 0.6004929 1.2939418 1.1047435 1.7939388 0.1422872 Kynurenic-acid 0.7563597 0.3632000 0.2909771 0.3385435 1.2394737 0.5706741 0.3102032 0.3517971 0.3111201 0.5262060 0.2845420 0.4114906 0.6083954 0.8999042 0.3842223 0.5171476 0.3041712 0.7933076 0.4665863 0.6663905 0.5853025 0.6988564 0.5904165 0.9156458 0.7529964 0.5611458 0.6051925 0.6440499 0.7150460 0.7120656 0.9982552 11.7664824 0.6652639 0.8513476 0.5365163 0.7016938 0.5648143 0.6006700 0.8370960 0.7660504 0.6854808 0.3595788 0.4766666 1.9659000 Kynurenine 0.6681754 0.3011344 0.3410640 0.6968601 1.3753992 0.4361753 0.6774698 0.8851125 0.3109137 0.8215415 0.5115587 0.9944774 0.7826088 0.3361149 0.7024504 0.2788846 0.4841222 0.8722196 0.8853744 1.1197105 0.5648538 1.2132041 1.2684635 0.9879996 1.6695492 0.9032879 1.1436973 0.8009684 1.3817351 0.9848251 1.2563638 2.4355376 0.8993626 1.1462767 1.0269102 1.3786972 1.1931132 0.8821080 1.6026613 0.9825376 1.3863788 1.0569677 1.5853852 0.8967321 Lactate 0.8956734 0.9050017 1.3685452 0.8851977 1.2771136 1.4233041 0.8706961 0.7678080 0.7526549 1.3992701 1.2167402 0.8356805 1.2101045 1.3064396 0.9722590 0.7678345 0.6623758 1.1354017 0.7303416 0.8287028 0.6010157 0.8615710 0.7686873 0.7746213 1.0681260 0.8540192 1.0865536 1.1663355 0.7934556 0.6369356 0.9820421 1.5420053 1.2542309 1.1872169 1.0081326 0.7957261 0.7971084 0.7432103 0.8704982 1.3845966 0.8931848 0.6013669 0.6016270 0.7715353 Malonate 0.9579411 0.8359055 0.4543845 0.5688141 1.1305591 1.0059968 0.2060420 0.2155989 0.6093825 0.4014529 0.2032542 0.3427962 0.7623073 1.4023302 2.2509630 1.0101428 2.2374163 0.9890060 0.5578155 2.0947470 0.3540007 0.9339146 4.3348376 1.1189755 0.5920182 0.5965271 0.3115862 2.1847128 1.4646227 0.2466632 1.0583176 1.3605280 1.8204210 1.0180203 1.1278975 0.3607617 0.9600212 0.9477305 1.6670473 1.0700557 0.6336830 0.3250036 0.2445792 0.5285794 Malonyl-coA 0.4987783 1.1265356 1.0585619 1.4266921 0.8714261 1.3737059 1.5398401 0.3058136 1.1521253 0.6970775 1.6489333 1.1479662 1.0658967 0.4131060 0.3322278 1.2201282 0.6041585 2.0403111 1.0528357 1.4746042 0.8829803 0.8670296 0.6733838 0.1072224 0.3738092 0.3149018 0.9900203 1.9827932 1.7677318 0.3873949 0.5665900 0.3441977 0.5624494 0.7973214 0.8707153 0.5510720 1.2070874 1.7616030 0.9869413 1.2504958 0.8589127 0.7226673 1.5112339 1.6663832 Mevalonate 1.06913783 1.13969971 3.57217711 0.39951819 0.93899490 1.83292800 1.12662679 0.34730376 0.31845712 2.49426508 0.35602535 1.01228806 0.30128162 5.90976151 0.20163958 0.97342929 0.06505751 0.64950589 0.09843580 0.27143641 0.04284723 0.51496547 0.30893716 0.62118335 0.56943409 0.75024962 0.76736923 0.35319638 0.18730832 0.16044664 0.47164986 3.92071067 1.30083688 1.45827926 0.30536893 0.43667619 0.39058130 0.23108748 0.58628519 1.77120036 0.23662510 0.11231863 0.11110722 0.23806721 N-Acetyl-L-Alanine 1.1885397 1.3841977 1.2332977 1.1568411 1.2441601 1.3652035 0.8607497 1.2112907 1.1553937 0.9417759 0.9730423 1.4404849 1.4021118 0.6418828 1.0255828 1.1004187 0.7546102 0.7617597 1.1653856 1.0524898 0.3961211 0.8174073 0.6316704 1.3797507 0.4970419 1.0110672 0.8241263 0.7502448 0.7804470 0.5277600 1.0744589 0.6171778 1.1651105 0.6751760 0.4831250 1.2291513 0.6485133 0.7525201 0.7171512 0.7090723 0.8180068 0.5542307 0.7854909 0.8371293 N-carbomyl-aspartate 0.3764071 0.2332374 0.3923531 0.6109901 0.3825677 0.2282272 0.4677049 2.2583687 0.3396066 0.6457322 0.6932177 0.4476079 0.3131901 0.2096804 0.2397730 0.7659479 0.9307139 0.7626320 2.1749779 0.8387273 0.7960056 2.0379801 0.5645000 7.2696240 1.7712347 1.6143093 1.1075017 0.9873208 0.7695035 1.1243977 0.3367098 0.7540776 1.3770450 1.5427543 1.6343413 1.0395374 0.8971969 1.6775133 0.6337576 0.7500663 0.7602609 0.5731908 3.4148061 0.6722947 Niacinamide 1.0162614 1.1027896 0.5224683 1.6333372 1.8947612 1.1831559 0.8682139 2.3609028 1.3143522 1.4979010 1.1636773 0.8696356 0.8221954 0.8468832 1.9885853 0.6597480 0.3840590 0.5273182 1.8728184 0.9684405 0.7714040 0.8893416 0.8711432 0.6213225 0.4069538 0.7155675 1.1916577 1.2158599 1.3161417 0.6067055 0.7571013 2.0528379 1.0537984 0.9051399 0.4900350 0.9658280 0.7394458 1.0344303 0.5835865 0.7927033 0.9993373 0.7304299 0.5541210 0.5251454 Oxaloacetate 1.1531862 0.7304927 1.0543724 0.8317844 1.1870494 0.9047868 0.6200640 0.9196466 1.3436946 1.0490242 0.7932241 0.6453689 0.9939851 1.0972833 0.7502602 1.1318987 0.5107687 1.0701889 0.5770852 0.8810105 0.7351627 0.8958313 1.2343034 0.8711231 0.9299599 0.8350835 0.8333911 0.8559600 0.7726785 0.5704272 0.9724683 1.7755877 1.0930661 1.1712676 0.8132439 0.4411422 1.1312660 0.7843905 0.6206471 0.6310179 1.0299482 0.8274931 0.5276293 0.7342505 p-aminobenzoate-p-AB 0.7919683 1.2660539 0.5918681 0.2786984 1.0904047 1.2837385 0.6672323 0.7728407 0.7627429 0.8196779 0.5588482 0.3548360 0.2733646 0.7963237 0.8840704 0.7749372 0.1781463 0.8250183 0.4204507 0.7686440 0.4858558 1.2961558 1.8473309 1.2343174 0.7785477 1.9116133 0.7930103 1.6389255 1.1401572 0.9818702 0.8174360 1.6170800 1.9745891 0.9330145 1.0612516 0.2405831 1.0682312 1.0557864 1.5411270 1.1535168 0.3614215 0.5733709 0.3864786 0.4870734 Phenyllactic 0.6160725 0.4152484 1.2926560 0.6445604 1.5512682 0.8925416 0.5621758 0.4840371 0.5886249 1.1859508 0.6250484 0.9543975 1.1251043 1.4350874 1.3452687 0.6746948 0.3101886 0.6435287 0.4035912 0.6246720 0.6314831 0.8721271 0.5715340 0.5150439 0.7349778 0.6375587 0.9557193 0.8756831 0.8287796 0.7119305 0.8203444 6.9680021 0.7465760 0.6894002 0.9756446 0.4252378 0.8542049 0.5322472 0.4512353 1.0668087 0.8774188 0.6390530 0.8247913 1.2861951 Phenylpyruvate 0.8435736 1.0269871 0.5707950 0.9960724 0.8686482 0.4569583 1.3657950 0.4983430 1.4250493 1.0735094 1.0891868 1.1341074 1.5095706 1.0659442 0.5825029 0.8413358 2.9228403 1.6117314 1.1084839 1.1649626 0.6440703 0.7418281 1.8373376 0.5685232 0.6470687 0.5027085 1.5576182 0.9997700 1.0792108 5.5334847 0.7429127 0.8366326 0.4405518 0.4528271 0.9128268 0.9523515 1.3029009 1.0391587 1.5986985 0.8031761 0.9753051 1.0288915 1.4884504 1.1484015 Pyroglutamic-acid 0.8149007 0.8684065 1.1181819 0.9757566 0.7759828 0.6808041 0.3172840 1.6889864 1.2638919 0.6569715 1.0672702 0.6921797 0.4455762 0.5669830 1.5158293 1.3297043 0.5938946 0.8575199 0.9035283 1.6518439 1.2841847 0.7720956 1.4388538 1.3999073 0.9488128 1.1991981 0.8385164 0.7794924 0.9095520 1.1711816 0.7473852 0.4210170 0.7082519 1.9025829 0.6151797 0.6381954 1.2963282 1.7162279 0.7711864 0.5071896 0.8756029 1.8060517 0.6900800 1.3206110 Pyruvate 0.8334396 0.5654169 0.5444562 1.0944552 0.9437208 0.7224468 0.5684826 3.2114420 0.7304527 0.7586404 1.6164446 0.7705167 1.0383480 2.7115216 0.5455874 0.9404556 1.2155474 0.7484694 1.4561319 0.8200931 1.1102466 0.6792648 1.5791745 0.5691724 0.7280728 0.8249305 0.7620158 1.5170095 0.6510026 2.7690737 0.4483963 0.6758046 0.6269661 0.9731368 1.1667518 0.8057858 1.0188009 1.7858835 2.0046427 0.6121744 1.2146155 1.1554995 0.9680580 0.7141289 Quercetin 0.7498364 0.5088925 0.8890470 3.0998099 1.0932390 1.9438763 2.0123615 1.4533258 0.8700806 1.1168183 1.7139914 1.1491941 1.1622803 1.2513079 0.6348888 2.1616301 1.8481631 2.5243336 1.1298081 1.0235825 0.7429842 0.6730951 1.1623630 1.0247417 1.3190836 0.9951206 2.2498259 1.0354497 1.2110516 1.7930461 0.5528939 1.0815152 1.1570567 0.8933534 0.9901066 1.3971093 1.5175846 2.4311218 1.7514481 2.9904536 1.0453513 0.7162074 1.2876696 1.8656102 Riboflavin-5-MonoPhosphate 2.63234448 2.20722596 2.18136000 1.45636845 1.88151748 1.64931583 1.13866426 1.68891846 3.49276258 2.06752672 0.79640408 0.52421754 0.36830761 1.79002395 0.82331425 0.65398629 0.34525678 0.26892504 0.47239087 0.91996776 0.05926076 0.21167365 0.28341682 0.34669371 0.47613840 1.08240156 0.92421756 0.88979952 0.16811656 0.18319831 0.40437115 0.27622223 0.24809677 0.58887690 0.08140317 0.45287339 0.12891176 0.78754922 0.38987030 0.44066415 0.30665512 0.23507049 0.24811088 0.09986718 S-adenosyl-L-homocysteine 1.0776084 1.1924796 0.6761976 0.8767359 1.3664889 1.4030258 0.8536409 0.8170053 0.8291808 0.5985813 0.4878332 0.4546346 0.4356839 0.7586354 1.2030225 0.7645674 0.7456325 0.7373465 0.8217159 0.6596869 0.5864920 0.7139188 1.1707193 1.1536558 0.5710479 1.0075998 0.4535233 1.1733673 0.8962977 0.7067045 0.8737105 2.8174103 1.5272603 0.9433579 1.0928705 0.9311977 0.6061686 0.8658796 1.2510540 0.6290823 0.6835836 0.9031265 0.3427507 0.9215251 Succinate 0.9597138 0.5597447 1.1213219 0.7318965 1.2582934 1.0560858 0.7738871 0.8389987 1.1043400 0.7521578 0.7460833 0.8308814 0.6163284 1.4056995 0.7840343 1.1311135 0.1855065 0.6731354 0.6674963 1.2279629 1.0445399 1.3014088 1.1772692 1.3000728 1.6532994 2.8790747 0.9068766 1.1612491 1.1191884 1.0908513 1.0070162 0.7302105 0.9644647 0.7364322 0.7807701 0.3599760 1.4196925 1.8399979 0.8006086 0.5711031 0.7780643 1.1173535 0.9765395 0.2830152 Taurine 0.3920422 0.4313351 0.7955428 1.2502205 0.6907666 1.3647420 0.4630825 0.8979114 0.4699098 1.5498508 0.4932318 1.2992641 0.7134511 0.7336327 0.6711133 0.7256007 0.5101262 0.8365793 1.2054157 1.5714603 0.7753762 1.3006041 0.7489606 1.1316099 2.0535026 2.7393699 0.7505723 0.9982434 1.0917767 1.9587872 0.8531836 0.8474220 1.2677691 1.1076438 1.3808261 0.7824234 2.4037683 1.7445244 1.6136523 0.5876027 0.9344689 1.0811274 2.7683256 0.6669668 Taurodeoxycholate 0.24521919 0.28476185 0.20877247 9.40544636 0.57792431 0.02577753 0.13736218 0.34319322 0.17797705 0.08784027 0.03997461 1.29709022 1.40199214 0.06605986 0.38571280 0.42067734 0.97126457 0.46122434 0.20729527 1.05707522 3.26551513 0.37205987 0.17362533 0.09331286 3.19809434 0.75708318 2.13709598 7.49659740 0.31713684 0.62217245 0.35491490 1.39939426 0.10088169 0.12415998 1.02756042 0.09423595 0.10536126 0.21307130 0.32372398 0.66575368 0.59324938 1.13332459 1.37179957 11.84787046 Thymidine 0.9747345 0.3730872 0.5665258 0.5914134 0.4995746 1.3459634 0.6187493 0.6571678 0.4861816 0.5695384 0.6303481 0.6474250 0.3883561 0.8987003 0.8442701 0.5874470 0.7196159 0.6993243 1.5414697 0.9396989 0.5945916 2.1699616 2.3082584 0.9519314 0.8408124 1.6322992 1.0230520 3.4577767 1.2735366 0.5292344 1.1197885 4.8168711 0.7079277 0.9966102 1.5403564 0.9371914 1.0803335 0.9217679 1.1504836 0.6407462 0.8363192 0.9949790 0.8292230 0.7428178 Thiamine-Pyrophosphate 0.9065152 1.0390508 0.9370919 0.7189083 1.2618049 1.3504629 1.0027664 0.4332676 1.0685311 1.0862690 0.7402265 1.4303082 1.3317791 0.8526996 0.8900551 1.0579387 0.6499594 1.2178526 1.7894203 2.1651751 0.4400453 1.8618873 0.6384993 1.4071364 0.7876367 0.5822400 0.7117277 0.9042940 0.8459683 0.5325828 1.4262394 0.7419052 0.6823583 0.8469902 0.6479394 0.9649772 0.7278839 0.9443591 0.5127864 0.7166803 0.6956091 0.5291546 0.9517913 0.6108550 Tropisetron 0.8890933 0.7163300 0.7242439 0.4399680 0.7218729 0.7984634 0.8859814 0.7672617 0.5700631 0.6496484 0.8512758 0.7068938 0.6029268 0.9120338 0.3262582 0.4022499 0.6420636 0.5214487 0.4084062 0.3203866 0.8343103 0.4855772 0.9152237 0.4688939 0.4620361 1.0061022 0.8072043 0.3513633 0.3684017 0.4976524 0.6006393 0.4729166 0.3999202 0.7377020 0.6833958 0.4477036 0.7988381 0.5209272 0.5009828 0.7467531 0.2050364 0.7352830 0.7636680 0.6819502 Uridine-5-diphosphate 1.2024073 1.1532646 1.4776525 1.7170634 3.5332119 0.5134066 1.6483093 1.0062040 1.2596690 2.3775565 1.1382197 1.5917516 1.3639924 1.7858231 0.4425921 1.1835756 1.0355294 0.7475487 1.0887948 0.9466108 0.6898951 0.3087078 0.7230681 0.8668268 0.4499378 1.1643896 1.1920197 1.0079149 0.7385054 0.2856249 0.4203301 0.5558450 0.5483948 1.3233221 0.6280199 3.1431009 1.1205670 0.8062200 0.8337232 0.4474585 2.3942424 1.1958420 1.1337121 1.0258387 Uracil 3.68942486 0.97083084 0.30644035 0.18838828 2.28141979 1.51028230 0.47496110 0.45754287 0.12943023 0.60906686 0.11943009 0.12443484 0.06382871 1.30274664 1.36744959 0.27273926 0.11630337 0.29852913 0.21789004 0.94360219 0.37344309 1.75194730 1.79069351 0.95340725 0.70572092 3.71982790 0.66972905 1.94598553 0.65321677 0.59849501 0.50054345 3.50732864 2.38898713 0.85769877 0.70409741 0.11741613 0.54690018 0.64106230 1.32527802 0.65453274 0.35925898 0.38321266 0.22606921 0.47245259 Ureidopropionic-acid 1.6883970 1.1914689 1.2545934 1.1808821 1.2641736 1.4419327 0.9170137 1.5966740 1.1499531 0.9777731 0.9567806 1.3927533 1.2350972 0.5920365 0.9995949 1.1306728 0.6459593 0.6510452 1.3680270 1.1594976 0.3651090 0.9095017 0.5705897 1.3448835 0.5523833 1.1276930 0.8111144 0.6371315 0.8867384 0.5351527 1.0185848 0.6799869 1.2337652 0.6854375 0.5240547 1.0178307 0.6703956 0.9123435 0.7352935 0.7306422 0.6685440 0.6013121 0.9143067 0.6321481 Uridine 0.44135903 0.28333640 0.53391820 0.24704227 0.87410230 1.63253549 0.22468705 0.33058093 0.09388867 0.76063393 0.15572130 0.19627104 0.07174704 0.96206724 0.34281819 1.58153848 0.26289840 0.23216254 0.64967668 1.80970696 1.04193700 1.71725873 1.19467403 1.99979214 1.79469343 2.53053434 1.30468595 1.46068773 1.42832022 0.80523961 1.36863562 0.91665549 1.73386356 1.60605572 0.98603715 0.19771837 1.16655407 1.00750754 1.88463622 0.84695533 0.83182848 0.74322380 0.67324931 0.92854596 Xanthurenate 1.1499559 0.7909336 0.3201423 1.0603477 0.8352670 1.2079538 0.9162124 0.6074900 0.4837157 0.9423996 0.7596219 0.6978112 0.6503541 0.5196060 0.6120160 0.8458762 1.0739344 1.0427840 0.4763287 1.0992134 1.0492166 1.0590342 0.8993609 1.5049623 1.3617107 1.5698830 0.8251036 1.2741083 1.1245519 1.0970077 0.9951173 1.4571726 0.7099524 0.6461209 1.1650102 0.9157500 1.1444570 1.1791962 0.9864452 0.7277648 1.0989355 1.4664682 1.5285765 1.0218518 Xanthine 2.5906786 1.5469835 0.3228663 0.3260112 2.4315187 1.9474433 0.3935067 0.5255360 0.1251650 0.7158526 0.2755993 0.5370827 0.1012126 0.7020276 1.4516372 0.4612712 0.1511893 0.4783477 0.4150382 1.1275146 0.2682674 0.4709958 1.2907829 0.7065725 0.4504405 0.8096344 1.0988884 0.6051322 5.7199010 0.6620007 0.4993419 3.5173057 0.5004581 0.7061684 5.0967441 0.3001965 0.4853367 0.5195670 1.1020475 1.3990202 0.2312091 1.1852344 0.3764322 0.4191965 Xanthosine 0.9502709 0.6285012 0.3248412 0.6928203 0.4109066 1.4431477 0.3228868 0.1205351 0.2295805 0.5662076 0.1726814 0.2926670 0.1867893 0.9743649 1.0060672 1.2013171 0.5799954 0.4432967 0.6841836 1.0147145 0.5198420 0.8887402 2.4113118 1.0578270 1.5163097 1.8627778 0.9886604 2.2790277 2.1491563 0.8168303 1.2229646 2.4938376 2.2807357 2.9145373 1.2234835 0.2920670 0.8522620 1.2380926 2.3503327 2.4501758 0.4081861 0.7475027 0.2301556 0.7424564 metabolite_name Ionization mode Q1 Mass (Da) Q3 Mass (Da) DP (volts) EP (volts) CE (volts) CXP (volts) 2-hydroxy-2-methylbutyrate - 146.993 100.9 -55 -10 -20 -13 2-hydroxyglutarate - 146.957 128.8 -55 -10 -18 -7 2-methylacetoacetate - 99 71 -30 -10 -16 -19 3-methyl-2-oxobutyrate - 114.985 70.9 -40 -10 -14 -9 3-methyl-4-hydroxyphenylglycine - 182.983 149.9 -20 -10 -20 -25 3-phosphoglycerate - 184.885 78.7 -125 -10 -56 -39 4-hydroxyphenylacetate - 150.99 106.9 -20 -10 -14 -17 5-hydroxyindoleacetic acid - 190.952 146.8 -35 -10 -18 -21 Acetoacetic-acid - 135.913 91.8 -50 -10 -22 -27 Acetyl-coA - 808.099 79.1 -135 -10 -130 -41 ADP - 425.576 78.6 -105 -10 -102 -29 Argininosuccinate - 289.046 271 -75 -10 -18 -19 ATP - 505.894 78.9 -115 -10 -122 -9 Biotin - 242.991 42.2 -50 -10 -56 -7 cAMP - 327.982 134.2 -60 -10 -46 -13 Cholesterol-sulfate - 465.163 96.7 -220 -10 -94 -31 Citraconic-acid - 128.959 85 -5 -10 -16 -11 Deoxycholic-Acid - 391.225 345.1 -150 -10 -48 -19 Deoxyribose-5-phosphate - 212.933 79 -115 -10 -58 -9 D-erythrose-4-phosphate - 198.852 97 -50 -10 -16 -3 Fructose-1-6-bisphosphate - 338.925 78.8 -55 -10 -92 -9 Fructose-6-phosphate - 259.089 78.7 -65 -10 -84 -11 Glyceraldehyde-3-phosphate - 168.879 78.9 -5 -10 -40 -15 Guanidoacetate - 116 74.3 -25 -10 -16 -11 Glucose - 179.037 32 -45 -10 -26 -15 Glucose-6-phosphate - 258.988 78.9 -75 -10 -80 -9 Glyceraldehyde - 89 59 -25 -10 -10 -5 Glutathione-oxidized-GSSG- - 611.072 306.1 -85 -10 -36 -17 Homocysteate - 181.944 79.8 -70 -10 -38 -13 Hydroxyisocaproate - 131.011 84.9 -65 -10 -22 -9 Hypoxanthine - 134.971 91.8 -5 -10 -24 -11 Inosine - 267.022 135.1 -40 -10 -36 -21 Isocitrate - 190.913 72.9 -35 -10 -36 -35 Kynurenic-acid - 187.975 144 -105 -10 -24 -15 Kynurenine - 207.012 190 -50 -10 -12 -27 Lactate - 88.83 42.94 -34 -10 -17 -11 Malonate - 102.945 59 -15 -10 -14 -15 Malonyl-coA - 852.062 78.9 -135 -10 -128 -9 Mevalonate - 147.187 59.1 -40 -10 -20 -9 N-Acetyl-L-Alanine - 130.005 88 -30 -10 -16 -15 N-carbomyl-aspartate - 174.999 131.8 -45 -10 -18 -7 Niacinamide - 120.712 42.2 -30 -10 -70 -9 Oxaloacetate - 130.974 86.9 -40 -10 -16 -13 p-aminobenzoate-p-AB - 135.974 92.2 -80 -10 -16 -11 Phenyllactic - 165.129 147.1 -40 -10 -18 -11 Phenylpyruvate - 163.123 91.1 -30 -10 -16 -1 Pyroglutamic-acid - 127.947 82.2 -40 -10 -22 -11 Pyruvate - 87 43 -25 -10 -16 -11 Quercetin - 300.924 151 -80 -10 -34 -25 Riboflavin-5-MonoPhosphate - 454.988 96.8 -90 -10 -46 -15 S-adenosyl-L-homocysteine - 383.063 133.9 -40 -10 -40 -21 Succinate - 116.72 72.98 -24 -10 -17 -10 Taurine - 124 80 -50 -10 -22 -55 Taurodeoxycholate - 497.727 79.8 -280 -10 -108 -25 Thymidine - 241.037 42.1 -80 -10 -60 -11 Thiamine-Pyrophosphate - 423.946 78.9 -50 -10 -80 -9 Tropisetron - 283.094 182.9 -135 -10 -44 -29 Uridine-5-diphosphate - 402.972 79 -100 -10 -30 -15 Uracil - 111.05 42.1 -35 -10 -24 -11 Ureidopropionic-acid - 130.996 87.9 -40 -10 -14 -11 Uridine - 242.949 42.1 -75 -10 -44 -9 Xanthurenate - 203.939 159.8 -50 -10 -22 -19 Xanthine - 150.961 107.9 -20 -10 -24 -5 Xanthosine - 282.932 150.9 -75 -10 -28 -15