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 Glycine 0.6641831 0.5823931 1.2106617 0.9025589 1.5920184 1.0904165 1.1692121 1.6381223 0.6308562 0.8260433 1.7375804 0.7042194 0.6814035 0.6332008 0.7727448 0.5794820 1.1678283 1.6124281 1.1343096 0.7655554 0.9525287 0.8253839 1.2861586 0.5581865 0.6274818 0.4628444 1.1154824 0.9035295 0.8830181 1.0904958 0.9473865 2.1236158 0.9221450 0.8175267 0.8128674 0.6357194 0.7937877 1.0216081 0.9692261 0.9331046 0.6881318 0.7323945 0.5345380 1.1282173 Alanine 1.7360074 1.5325778 1.3558606 0.6778450 1.4987369 1.4323758 0.8821346 1.2836593 1.2464781 1.3750416 0.9842472 0.8999998 1.1242248 0.8429006 0.5860075 0.9042016 0.4564879 1.4082533 0.7840911 0.9047781 0.7766194 0.9096230 0.9396520 1.0166192 1.3274073 1.2718492 1.1990160 1.4981781 0.9596641 0.4615636 1.4065416 1.6312005 0.8684013 1.1782572 0.3032742 0.5391739 0.6177580 0.6628346 0.6946242 0.7528290 0.9677075 1.0259390 0.4017568 0.5456400 Serine 0.9829767 1.0444886 1.7308137 1.0926756 1.4756829 1.4746297 2.5033116 1.5758280 1.3385214 0.8848087 1.6991237 0.7968586 0.9192123 0.7355677 0.7708518 0.5162596 0.9812571 1.4750102 1.3296300 0.8938499 0.6552542 0.7598502 1.4725655 1.2106947 1.0990299 0.9556347 1.7990258 1.3710048 0.9542026 0.8436883 1.1885704 0.9184323 0.5632652 1.1449915 0.5209699 0.6202222 0.6817494 0.7831688 0.9006959 0.7908329 1.4333824 1.2041231 0.5773901 1.0574945 Proline 0.7597914 0.8491804 1.6462950 0.6463434 1.2660828 1.0368600 1.5488434 1.9455101 0.2975706 0.7245077 2.0106284 0.3755476 0.5053424 0.4443746 0.6915176 1.0376806 1.0670454 2.2580843 0.4498044 0.8171973 1.1038683 0.8918080 1.6111794 0.8486903 0.7378483 0.8840724 1.5197147 1.1926380 0.8397884 1.1216207 1.1155445 2.7311858 1.0329448 0.9254012 0.8811172 1.5605294 0.5184425 1.2733069 1.1600215 1.2800334 1.0039367 0.6423728 0.4748521 0.6740115 Valine 2.1123335 1.7316887 0.6393724 0.5542947 0.7366801 1.2005641 0.3952106 0.4788397 0.7964143 0.5883920 0.3540782 0.8398212 0.4394334 0.9349184 1.0544933 1.9007148 0.6241232 1.7163274 0.8223594 2.0754078 1.3716302 0.9910592 1.3018425 1.6951284 1.3834101 2.0828436 1.9756209 1.9672531 1.4232912 1.0796074 1.6765127 1.9605937 1.0303671 1.6503612 0.9260828 0.7669943 1.0938641 1.0445790 1.5308892 0.9143743 1.4912305 1.3014527 0.6856599 0.9976423 Threonine 1.4949002 1.7555501 0.6590926 2.0716696 1.4338568 1.3959911 1.1881970 0.9798629 1.3904009 1.6021249 0.8731791 1.2200641 0.9156117 0.5758664 0.8803781 1.2022605 0.7276234 1.8626756 0.6528311 1.2333679 1.0436309 1.0576120 1.0775138 1.3481587 1.0210251 1.5961182 1.3193239 1.2711617 0.7961868 0.6404125 1.2366547 4.0161861 0.8727233 1.2301760 0.3628089 0.5585195 0.7979847 0.5941755 0.6607964 0.8690401 1.0391445 1.2550014 0.4274285 0.6613131 Cysteine 1.4171689 1.4734435 0.4551778 1.0497922 1.2607651 1.7873594 0.5158760 1.4091313 0.6174308 0.6375454 0.3195509 0.9146241 0.3606892 0.4385774 2.2195738 0.8041446 0.8081371 1.6233584 0.7402441 0.5400555 1.1880371 1.0166110 1.4403393 1.1333957 1.4225637 1.1575495 1.8072541 2.3504256 0.8123084 1.4974797 1.1474504 5.1495362 1.1869762 1.4543885 1.1801322 0.6565658 0.8575633 1.1657767 1.1814828 0.5451285 1.0520187 1.3806928 0.7102909 1.2315303 Isoleucine 1.9347372 1.8855000 0.2591790 0.2813910 0.2825000 0.9665433 0.1832941 0.2133866 0.2245106 0.2880937 0.1094119 0.3209901 0.1222943 0.3152498 0.5426614 0.7960547 0.2885958 27.5568587 0.3221111 0.6349825 0.6836622 0.5193573 0.9563821 0.9102703 1.1119867 1.2389915 1.0675647 1.2870446 0.9094947 0.4542326 0.9166369 1.8187265 0.4452643 0.9842242 0.4575916 0.3047193 0.4538740 0.5436721 14.3537449 0.4807911 0.9398374 0.6420502 0.2819753 0.3427764 Leucine 3.4956055 3.8313687 0.6042936 0.5315849 0.7971574 2.3686344 0.4801190 0.5805934 0.6388995 0.6258188 0.3916192 0.8041608 0.4167535 1.0806130 0.9512575 1.2971912 0.6327917 7.0530587 0.7137978 1.6132367 1.1755929 1.0071634 1.6158235 1.4044528 1.8465434 2.7358655 2.0502208 2.1734096 1.3793860 0.9310218 1.7042178 2.8023550 0.8533214 1.8008842 0.9644339 0.6029584 0.8491023 1.0639249 3.4995823 0.9118971 1.2643158 1.2309110 0.6146511 0.8166373 Aspartate 0.8033782 1.5090718 0.5828385 1.1247875 0.3782220 1.2458220 0.5563496 0.5606232 0.9637705 1.2966208 3.5855534 1.2097068 3.1143890 0.3790958 0.2218817 0.8057461 0.6348506 0.5702223 1.0014629 0.7053994 1.1385907 1.2427008 1.2603703 0.6349976 4.0363960 1.2379109 0.7896001 1.2242562 0.9211091 0.7394680 1.3544014 1.0933233 0.5324741 1.5703126 1.5416392 1.3352815 0.6363646 0.7410479 1.1064516 0.5355146 2.1602296 2.9571548 0.5572942 1.0069699 Lysine 1.4092918 1.3228760 1.0158993 0.9562599 1.0543933 1.0430020 1.0040040 0.9302338 1.0775189 0.9437058 1.2913764 0.9849015 0.8965048 0.6280120 0.9589777 1.2414561 0.5831105 1.1212727 1.0238445 1.1579785 0.6578803 1.3179493 0.9279302 1.3164130 1.0943306 1.2765861 1.2915303 1.0675323 0.8094176 0.7334466 1.2189110 0.9667638 1.1985140 1.1538612 0.5772056 0.8326301 0.7349252 1.0306172 0.6600314 0.7631275 1.1219521 1.2713234 0.9338523 0.8076913 Glutamine 1.6805383 1.4099875 1.0988830 0.9588197 1.1173820 1.1242971 1.0285378 0.9553475 1.1881901 0.8857632 1.3533260 1.0250534 0.9363447 0.5949191 0.9370086 1.3543589 0.5048161 1.2102907 1.0230470 1.1610692 0.6162269 1.4179987 0.9467839 1.5037126 1.0690592 1.3772250 1.3962226 1.0654388 0.7463732 0.6974623 1.1997552 0.9845143 1.2401106 1.1187006 0.5142284 0.8424090 0.6924122 1.0571650 0.5847169 0.7019804 1.2655844 1.3675553 0.9420521 0.7772477 Glutamate 0.9181046 1.3132615 1.0344404 1.0353846 0.6127128 1.1598309 0.7641479 1.1635371 1.1630950 0.8441427 0.8880450 0.9804132 0.9247058 0.3565945 1.2494421 1.2433774 0.6875534 0.5483524 0.8009520 1.2111349 0.9736383 1.1711957 1.0969361 1.2429818 1.1466585 1.2780877 1.0356874 0.9408710 1.1120061 0.9453898 1.0132074 0.7746941 0.8503789 1.2401151 0.7630199 0.9692949 0.9255649 1.0497658 0.9798368 0.7130226 1.1734304 1.3267662 0.9461439 1.0619211 Methionine 2.4274027 3.2262762 1.8216958 1.0292181 1.4057665 3.4103954 1.4545528 2.1781127 1.3653880 1.2825804 1.9221941 0.9534446 1.3992457 0.2346128 1.1631207 0.8055846 0.5629987 1.3292509 0.5940519 0.8420281 0.7848304 0.9520726 1.1443803 1.3375409 0.9379682 1.4055277 1.8044084 1.7407838 1.0326871 0.7480933 1.3019836 4.4867341 0.7319547 1.4353739 0.3945977 0.5308765 0.6088743 0.7465309 0.6087634 0.3255302 1.1619543 1.2150048 0.4225705 0.6734138 Histidine 2.00349232 4.26855210 0.30021894 3.26275605 0.31555290 3.07521864 0.14474611 2.78639003 0.32433578 0.16350445 0.35595205 0.21178070 0.24004133 0.07581208 4.80385827 0.28075395 0.15791340 0.46864053 0.11354130 0.29345055 0.15353908 0.35921987 0.19794550 0.29950550 0.29787696 0.42162902 0.34856668 0.49194585 0.19394077 0.14921215 0.33002045 0.69331447 0.27117294 0.46984354 0.10776894 0.10100857 0.11739731 0.15023463 0.12620485 0.12907904 0.20100898 0.23076200 0.14283097 0.23924642 Phenylalanine 2.8592468 2.6741452 1.0113700 1.0059851 1.7872389 2.2723069 0.8832541 0.8975679 0.7555148 1.1815103 0.7231945 0.8638330 0.8667989 0.7095214 1.3457441 1.3110177 0.7367359 1.6604851 0.7028064 1.1144490 0.7652091 1.2150164 1.2018372 1.3658810 1.4673872 1.6644428 1.8549432 1.7710441 1.0344729 0.9820531 1.6160664 3.9975170 0.9848059 1.6269524 0.8408050 0.6391262 0.7254753 0.9699014 1.0028650 0.5808922 1.3758556 1.3965092 0.7640282 1.0757188 Arginine 2.1771066 2.3541640 1.0107385 0.6280254 0.7607025 2.3064388 0.5762104 0.7112269 1.0056556 0.7864484 0.5867483 0.7537934 0.4402240 0.3395746 0.5045858 1.2541152 0.9242302 2.0598466 0.7848201 1.3245193 1.0217420 1.7842514 1.2785591 2.2857892 1.6390691 1.7086429 2.6339969 1.1263117 0.7633929 0.9141958 1.1653795 1.9136759 1.1571792 1.7405064 0.7722905 0.8351888 0.4393420 1.0424548 0.6658226 0.6797267 1.3967683 1.1984865 0.8242906 0.8538427 Tyrosine 1.8767849 2.3149890 1.3371849 1.2490063 0.9623557 2.2779968 0.6327520 0.7348442 1.0033640 0.9987558 0.5624510 0.8721644 0.7519129 0.4208712 0.6032451 0.7661740 0.3854480 1.4451885 0.4577029 1.0646247 1.0944164 1.7037114 0.9849544 0.9207582 2.2676539 1.5885820 1.8692405 2.0966150 1.1505593 0.7900017 1.1799254 4.7680119 0.8479332 2.2397636 0.6054073 0.6704085 0.9228257 0.8337233 0.7946252 0.5263755 2.0382417 2.4619367 0.9328301 1.1057243 Tryptophan 2.7390155 2.2172860 0.2589922 0.8241359 1.2329643 2.1068430 0.6374050 0.5973593 0.6201375 0.9505355 0.3652405 0.7814561 0.5565908 0.3466688 0.5740657 1.0181548 0.8536514 2.4800452 0.5773341 1.3221801 1.4051344 1.7603385 1.4660728 1.4228207 3.0739643 1.7502366 1.7739753 2.6089578 1.3229756 1.2132391 1.6871866 3.8081251 0.9233358 2.0072645 0.9699436 0.7547096 0.9873812 1.0411868 0.9469209 0.5950497 1.8735895 2.3178133 1.1090740 1.4992308 Asparagine 1.3600734 0.9974689 1.0018425 1.2973844 1.2057484 1.3710590 1.4847662 0.9393784 1.0481681 1.1392147 1.4044905 0.9880457 1.1398218 0.5860228 1.3338275 0.7069942 0.8285186 1.1196549 0.8381745 0.9239346 0.6771712 0.8678771 0.6328249 0.7487035 0.9607105 0.7726103 0.8923978 1.0154897 0.9090062 0.7709291 1.0047895 2.7216510 0.8931270 1.1185503 0.5478794 0.7691038 0.6273676 0.6064479 0.6147272 0.4873293 0.7731814 0.9449334 1.1459439 0.6789635 1-methylhistamine 0.9346502 0.9967288 0.9921519 0.9364427 1.1106138 0.9063923 1.1095145 0.9550027 0.9515052 1.0506567 1.0723493 0.9915018 0.9585443 0.9909336 0.9848367 1.0198961 1.0424794 0.9860424 1.0429893 1.1605707 1.0323596 1.0431629 0.9314134 0.9157320 0.9293903 0.9899603 1.0134152 0.9512892 0.9317510 1.1057784 0.9164294 0.9548708 0.9645720 1.0884500 0.7419476 0.9487281 1.1115482 1.0372381 1.1594775 1.0138937 0.9680899 0.9893087 0.9387445 0.9970259 2-deoxyadenosine 0.3821040 0.8502876 1.7523501 1.1650321 0.9025543 0.9900612 1.7075599 1.0723618 1.9751351 1.7899941 2.3137724 0.3419911 2.6183371 0.9439502 0.7678661 0.7464343 3.5983936 2.6565243 2.5883777 2.8060992 3.7228998 0.8001041 1.4497690 1.9580312 0.3923030 1.9929109 0.7046670 0.7131799 0.7965495 1.6882662 0.5714989 1.1946356 0.6147026 0.3587244 1.1864112 1.1101039 1.6543033 2.2538689 3.2053034 3.9489412 4.1425288 1.9277443 1.9731078 2.0998540 2-deoxycytidine 0.2819526 0.4056462 0.9068110 0.1744320 0.3522175 2.6781567 0.1528695 0.2542014 0.2439179 0.7372509 0.6111934 0.3986117 0.3689826 0.5726787 0.1436466 1.7171058 0.4629858 0.7103616 1.0139987 3.1501200 0.9648672 2.0451802 2.7344769 2.5173824 3.2463994 4.5411241 2.3693756 2.8609153 1.3002792 0.9144012 1.6452426 1.4461508 0.8436100 3.6375409 0.7199083 0.3748761 0.9869717 1.3724203 1.1960924 0.8185002 2.6894570 1.8352219 1.0999474 0.6452390 5-HIAA 2.6552442 1.7384712 1.0774607 0.9232313 1.2942734 1.1465108 0.7489923 2.3243611 0.9473909 1.1562474 1.3065037 0.9708078 0.9728185 0.7626160 0.7070638 1.6847751 0.9370668 1.1034057 0.8245034 1.0459639 0.7615832 1.1176911 1.2848924 1.2094897 1.1022661 1.1373800 1.5219629 1.2543888 1.1386900 0.9814072 1.3506748 2.3423826 0.8232277 1.2508589 0.7592088 0.4059634 1.1569493 1.0778866 0.8813126 0.7032209 1.3042157 1.0777941 0.7529162 1.0502290 Adenosine 0.5573448 0.8623071 0.3503429 0.1869082 0.4474434 1.3122786 0.2735426 0.1120161 1.5366914 0.3095777 1.1546472 0.4544539 0.2823131 0.2678816 0.1268862 1.6474428 1.1754551 1.1187720 1.0037356 1.6166569 0.9241333 1.2080019 1.3281923 1.4333566 2.4087212 1.8478474 2.1258214 2.2237878 0.6594626 0.4606415 1.6418540 2.7929183 0.7976237 1.4246146 0.4498227 0.3711215 0.7835421 1.2056928 0.9420833 0.8171196 1.9161854 2.0142018 0.6104145 0.8689744 ADMA 2.0368073 1.7241608 1.4180038 0.9936597 2.1098259 0.9637883 0.6351408 0.7006465 0.8780100 0.6446514 0.9459697 0.6636255 1.0404478 0.3856898 0.5572919 1.0082239 0.4989564 1.4166095 0.7492001 0.8441890 0.5038318 1.6195957 1.5435043 1.5758776 2.1622039 1.5040961 1.3175221 2.1632902 0.8060718 0.7029388 2.0750518 6.8665840 0.8726612 1.6267013 0.6446869 0.6876588 0.6466244 1.2143662 0.6875743 0.5178370 1.6490535 1.5506974 0.6502616 1.1829426 α-keto-δ-NG-NG-dimethylguanidino-valeric-acid 1.8926070 0.2732481 1.0381591 0.3631300 1.3405070 0.4265868 0.4555169 0.9612715 0.2209333 0.8849007 0.3227679 0.4260229 0.5757471 0.2310228 0.2117163 0.5706773 0.3615976 0.8778519 0.2781131 0.3112960 1.9299959 0.4326131 0.6598400 0.5295512 5.4142325 0.8380336 2.0661396 0.9423237 0.4525717 1.7516220 1.5874644 16.4413392 0.6578423 0.4834374 2.2158844 0.7979534 0.8153247 1.1555075 0.6906672 1.7459930 0.8491515 2.2241345 0.7017909 2.4496618 Anserine 0.1463310 1.1239587 2.1533190 0.2315036 1.8920328 2.0193009 1.1488232 1.1949230 0.6236253 0.2827357 1.0176398 0.4735418 1.1127572 0.1461208 0.1613543 1.0644910 0.7054297 2.1729123 0.4033921 1.4638204 1.0321012 0.6717723 1.0339792 3.2975269 2.9770212 1.8323674 1.3916931 9.4893637 0.6544430 0.6909948 0.7759631 0.7757884 1.6583554 1.3666503 0.4879998 0.4347321 1.0852287 0.8156296 0.7051102 0.6122230 0.9698273 0.6831106 1.2606797 1.8324202 beta-Alanine 1.6191625 1.3495245 0.7033488 0.6190257 1.3491933 0.8341115 0.9105928 0.9973747 0.8406507 1.1099997 0.9991085 0.8866294 0.8221146 1.1067263 0.8880769 1.1772324 1.3198970 1.1065244 1.3621807 1.1258640 0.5496322 0.8572417 0.7355307 1.2061055 1.5702158 0.6962315 1.0126345 1.0115209 0.7584494 0.8182337 1.2607002 1.1163092 1.0208017 1.0293849 0.7997558 0.9130306 0.7666728 0.4645137 0.9776406 0.9456743 1.3850883 0.8113771 0.7901940 0.5721587 Betaine 0.5740856 0.7050325 1.0330660 1.0741655 0.9945073 0.9945341 1.0985354 0.9681979 0.9395612 1.1659251 0.9913505 0.8989329 1.1131153 0.9439325 1.2254046 0.8899482 1.1041381 1.0330258 1.0020479 1.1319960 1.1498461 0.9367073 0.9129058 0.7335663 0.8283174 0.9613318 0.7476393 0.8483343 0.9990657 1.1495208 0.7216638 0.7520869 0.9963586 0.8874571 1.1080579 1.1221256 1.0740318 1.1018316 1.1417301 1.0807520 0.9563452 1.0507887 1.1697344 1.0824735 Butyrlcarnitine 1.3236740 1.4290795 1.1269374 0.9324512 1.1985097 1.1808908 0.9632632 0.9956367 1.1295949 1.0435939 0.9492907 0.8996084 1.0685737 1.0495467 1.0987877 0.9868393 0.8702372 1.0514127 0.8788859 0.9654397 0.6488003 1.0007093 1.0279152 1.1914357 0.9577240 1.1145303 0.9941606 1.0433918 0.9453104 0.7524071 1.0558641 1.1152050 1.0192652 0.9423609 0.7409861 0.6460208 0.8098495 0.9957052 0.8143604 0.8415883 0.9439128 0.9040268 0.6709186 0.7400888 Carnosine 0.9419032 1.0913652 1.4346615 0.9794141 1.2933063 0.9691475 0.8547158 0.4889497 0.4112388 0.7238120 0.4873897 0.3478604 0.5509944 0.1681427 0.1533308 1.3868799 2.1145253 4.3408239 0.2541459 1.1341319 3.0002387 1.0157392 0.8111790 0.9832089 1.6910088 1.6464745 0.6972055 1.8073425 0.6039949 1.5892477 1.2610283 6.5948025 0.6654532 1.9071027 0.4525717 0.6975009 0.6076608 0.7794494 2.3235452 0.5991313 0.6466259 2.1523213 0.4279519 1.7247190 Choline 1.4334607 1.6348101 0.2814418 0.9231017 0.2215340 0.5335372 0.2154693 0.4491901 0.7070532 0.2242665 0.3683021 0.3142183 0.2719232 0.4152381 5.7465820 0.7910036 0.6711137 1.7479392 0.8043581 0.6970688 0.8885617 1.4149238 1.0250835 1.1745585 2.3009931 2.2807947 1.4489763 1.5341879 1.0532119 1.0124301 1.5323812 1.2920446 1.3372821 1.3766152 0.7004001 0.5204674 0.7397646 1.0772807 0.9953870 0.5998657 1.0075205 1.0574484 0.6030372 1.1302978 Citrulline 0.7571870 0.5492498 0.4896493 0.6914591 0.3838823 0.3037367 0.4872094 1.2882404 0.4099955 0.8409086 0.9870785 0.2724562 0.3190377 0.2353141 0.3121400 0.6862927 1.3034057 1.5732521 1.4308068 0.8704687 0.9960329 2.9527859 0.8021629 8.7555100 2.6834905 1.8015546 1.1264332 1.9389595 0.5355111 1.0686386 0.2992554 1.5093026 1.2942453 2.3557116 1.5461809 0.9015360 0.7593887 1.6024733 0.5724066 0.6148276 1.1820696 0.9506581 2.3015952 0.7991802 Creatine 1.0626880 0.7911668 1.1065295 1.0293161 1.0013280 0.9527732 1.1891656 1.1313599 1.1255729 1.0427713 0.9935445 1.1719976 1.0827004 1.0760109 1.2683141 0.9624282 1.0831256 1.1648558 1.0759742 1.0494649 1.0834579 1.2676428 1.0493113 0.9278012 0.9319813 0.9308301 1.1156499 0.9054364 1.0878407 1.1305708 0.8058952 0.9122923 0.9631389 0.7772823 1.1367705 1.4732243 1.2505089 0.9538032 1.2117077 0.8766516 0.9280057 0.8613221 1.2244658 0.8413314 Cystamine 1.45494169 0.14248730 0.55272910 0.23757849 0.95586533 0.14986442 0.19430855 0.41455008 0.07258000 0.48727828 0.31194494 0.23207213 0.61455764 0.07768349 0.66024301 0.45298710 0.46560749 0.90346809 0.51281328 0.78711926 0.41755790 0.82811009 0.58690762 0.81447833 3.02537688 2.38841602 3.32313358 2.57003979 0.79009522 0.76201781 2.13604766 3.42712402 0.64149716 1.70201375 1.21294427 3.00765806 2.49917078 0.78817793 0.65559405 0.60887586 1.42272678 2.14412374 1.13938400 1.56264445 Cysteamine 0.83281795 0.49879557 0.38535419 0.06292086 0.80060844 0.54773749 0.08152565 8.31268137 0.65725619 0.47115727 0.63314960 0.31862845 0.21014160 0.56148755 0.03001054 0.62253948 0.62007221 1.12733741 1.00747906 0.71773586 1.99667480 2.86290245 0.65566100 1.71744737 3.31745678 5.30256875 1.18141838 2.51953654 0.56418385 1.85028540 0.87734000 2.37879152 0.83315710 1.35421805 0.70585745 0.77584898 1.15545522 0.53528692 1.13671029 0.40768041 0.88968591 3.07657662 1.59550919 0.48135901 Cytidine 0.59699310 0.15454286 0.59829764 0.14568715 0.42542236 1.21596210 0.10465527 0.08355147 0.09399784 0.68203319 0.26316073 0.17450793 0.10576454 0.60170861 0.23889756 2.66441373 0.27779137 0.26217193 0.78764248 3.66233392 1.12899487 1.57936262 1.77406540 3.78846684 2.95534661 5.09288360 3.51875330 2.99308875 1.64254651 0.81002169 2.05850324 0.78270751 0.80560540 3.01805892 0.62040847 0.12403864 1.03314184 0.99354789 0.94731556 0.43067896 2.39051247 1.70480928 0.86276301 0.94902023 Cytosine 0.63399076 0.12542817 0.55632350 0.20690002 0.37004189 1.15120524 0.11280610 0.09943925 0.13360080 0.64683536 0.27542979 0.22392168 0.14467219 0.58362670 0.24450490 2.42146013 0.35004542 0.34960965 0.79944019 3.30844613 1.07064062 1.64039643 1.73654996 3.27706045 2.85802933 4.95768783 3.09033999 2.50852549 1.55947463 0.79021627 2.03121524 0.69555688 0.84297878 3.08291055 0.63068444 0.15301595 1.03194515 0.97014137 1.00224159 0.44876063 2.21527762 1.65049224 0.92288021 0.85516431 Histamine 0.8671318 3.7210819 0.5366464 0.4219021 0.8370726 0.9911617 0.3947937 1.2528600 0.5093321 0.5451305 0.6702497 0.3954126 0.5451731 0.6054936 0.5213586 0.5798464 0.9549766 0.7368133 0.5490779 0.5695408 0.5371991 0.7700470 0.7068925 0.7516908 1.1030713 0.4705785 0.5568663 0.3803590 0.4455382 0.4385605 0.9379106 0.5971857 0.4647147 0.3885390 0.3824392 0.5219353 0.4424340 0.4512317 0.7614146 0.6929921 0.5424124 0.4461329 1.5138512 0.2485049 Ornithine 2.0918766 2.2491712 0.5436808 0.8790689 0.6657794 1.1099393 0.4011590 0.4053167 0.6053605 0.5304141 0.3489283 0.6259838 0.3321543 0.2456460 0.7950332 0.7936927 0.5190638 1.3243119 0.5290777 0.7741380 1.5773431 3.0120116 1.4906756 1.4600502 3.3228691 2.4980696 2.6846012 1.7398642 0.7576833 1.5381522 1.2770052 1.6392899 0.9212827 2.0596483 2.2790757 0.7984213 0.5611336 1.0366534 0.6712245 1.3819356 2.1804678 2.3272590 1.0503599 1.4357211 Serotonin 0.7999272 0.5746468 0.4959809 0.7779759 0.4524277 0.3543441 0.5970706 1.2429016 0.5067832 0.7104189 1.0100556 0.3515067 0.3470924 0.3126363 0.4214293 0.7880281 1.4216546 1.5304085 1.5272006 0.9447356 1.4681116 2.9298693 0.9643013 7.5332503 2.6856645 1.9956023 1.3235400 2.1412138 0.7291771 1.0311733 0.4552006 1.7093938 1.4752376 2.1800073 1.6834813 1.0974969 0.8320851 1.7896367 0.6780271 0.7449354 1.2028462 1.1505045 2.4280705 0.8206180 Spermine 2.1760621 1.8944174 1.3282735 1.0442483 1.6775293 1.1867756 0.5297104 0.7725327 0.8962008 0.6519439 0.7934984 0.6741572 0.9475168 0.4350648 0.5531867 1.1967719 0.4243726 1.3145846 0.6301581 0.7482905 0.5204335 1.5357995 1.6156671 1.4545020 2.0794181 1.6751510 1.3422730 2.0557070 0.9703901 0.6461578 2.0386804 7.3832281 0.9327410 1.4389941 0.6104402 0.7846951 0.6276215 1.0584868 0.6363066 0.6524270 1.5369584 1.7175999 0.6509362 1.2950126 Thyroxine 1.1144466 1.2901895 0.7262898 0.3086082 0.8164472 1.3585231 0.5152986 0.4116830 0.3925034 0.9703644 0.6516951 0.8556670 0.5991148 0.6233992 0.1960689 1.7720685 2.3706238 2.9258663 0.7392986 1.4018596 0.9806604 0.8610421 1.5805576 1.3967399 1.7453083 1.6894015 3.0817111 2.2918312 1.0041053 1.1655399 1.5167026 3.7921930 1.0775139 1.9946696 1.5268564 0.9579448 1.2092431 2.5400293 0.9399886 1.2129322 0.9489441 0.4764069 0.9793097 1.0121953 trans-4-hydroxyproline 1.1494905 0.8299503 1.1892959 1.1162266 1.0792974 1.1177213 1.0857586 1.2013730 1.1653530 0.9624946 0.9335323 1.1142596 1.2139230 1.0737373 1.3063609 1.0485823 1.0645654 1.1510046 1.1373216 1.0868888 1.1384180 1.2029912 1.0317572 0.9398685 1.0997062 0.9605761 1.0561906 0.8996673 1.1656956 1.1325322 0.7866541 0.9271926 0.9300574 0.9468052 1.2355619 1.4752588 1.1334376 1.0133486 1.1132692 1.0116879 1.0599896 0.9002244 1.2506711 0.8351074 Trimethylamine-N-oxide 0.78294711 0.40187974 0.60904723 0.04477446 0.66230964 0.21858848 0.14331614 0.18650027 0.85627058 0.20622667 0.37651646 0.20474848 0.44194054 0.20877499 0.16130476 0.80861911 0.48900972 3.43901376 0.81608402 0.44101322 0.67158015 3.11799403 0.25220733 0.81499755 0.36226439 1.00552702 3.72091510 2.11179668 1.13976542 4.14110651 0.12615226 1.46480514 2.52518284 1.12476600 1.57180650 0.69734443 2.61384651 0.88893764 0.59431665 0.35093709 2.27519812 1.00565186 1.26419054 0.68544910 β-aminoisobutyric-acid 0.5527417 2.3011739 1.1996894 1.0205377 0.5933744 2.8408802 0.7843246 1.0026793 1.7349740 0.8396897 0.5790652 0.7416501 0.5394605 1.8470948 0.9004878 0.6755948 0.1251791 0.8459281 0.4080860 0.6829783 0.6295391 1.3801600 0.5917969 2.5685592 1.9888305 1.7298366 0.9781138 1.6296059 0.6743641 0.3305091 0.9428886 1.3015477 2.3947664 2.4283932 0.4211116 0.5949175 1.1421687 0.8193180 1.1035126 0.9665321 1.0053682 0.7245384 0.6564796 0.8094828 Acetylcarnitine 1.6812161 1.6633585 0.9828493 0.9155120 1.1515679 1.3812683 0.9898982 0.7981900 1.3964149 0.9813105 1.1553502 1.1202227 1.2048965 0.8295205 0.5837558 1.2135188 0.6692188 1.2673829 0.9692922 0.9568391 0.6188149 1.2222018 1.0262730 1.5081464 1.4132314 1.2199471 1.4470973 1.2937348 0.9577507 0.6841290 1.6039206 1.1582572 0.8676197 1.2655902 0.7489727 0.6844643 0.8104732 0.8573396 0.6684138 0.7239242 1.0135519 1.0047867 0.7041140 0.8005587 Acetylcholine 3.5315990 2.3351217 0.9234217 0.8215865 0.9361126 1.4416606 0.5621728 0.8611212 1.7029113 0.9125002 1.2229468 1.4871292 1.4253207 0.7630309 1.3179400 0.9327883 0.3546224 1.0996060 0.5940409 0.5315476 0.3860584 1.7066146 1.3325371 2.9628106 1.1670584 1.4747579 1.5174362 1.4861059 1.1831962 0.6198270 1.6310742 1.0069328 1.2502312 1.0224120 0.3622054 0.6764055 0.7829299 0.8540340 0.4796868 0.6070681 1.4205841 1.1571725 0.6139793 0.5202819 Carnitine 1.1992465 1.1682863 1.0175989 0.9141147 0.9264845 1.0507714 0.9993812 0.8898325 1.0461396 1.0004539 1.0052505 1.1451464 1.0714913 0.9636375 0.3533210 1.0498005 0.7751756 0.9690215 0.9878783 0.8660874 0.7770229 1.1526137 0.9079354 1.1606523 1.0968284 1.0486996 1.1954202 1.0409423 1.0252988 1.0269776 1.2728084 1.0509157 0.8879312 0.9629609 0.7573248 0.9092926 0.7697748 0.8995727 0.7035936 0.7694578 1.0739727 1.0161160 0.9350279 0.8295150 L-Homoserine 1.6120316 1.6288358 0.7444171 1.7389612 1.4618301 1.3128070 1.1806962 0.9475970 1.4171316 1.7678058 1.0118689 1.1738707 1.0602835 0.6479522 0.9370565 0.9937155 0.8968954 1.7865974 0.6866478 1.2292187 0.8009325 1.0345391 1.1868527 1.4031244 1.2083737 1.4899214 1.1904463 1.1932554 0.7867070 0.5319801 1.2544237 3.6383601 0.8218475 1.4005371 0.4254777 0.4778240 0.7800497 0.5147302 0.7641581 0.7840735 1.1420858 0.9531399 0.4093971 0.5446894 N-acetylglutamine 1.2882830 1.8457088 0.8189648 0.5555165 1.9375473 0.7109818 1.6837777 1.1291851 1.0198963 0.8554621 1.9455092 0.5841883 0.4233050 0.4616345 2.0610287 0.9077878 0.4777145 1.8047063 2.1147484 1.0710314 0.7067200 1.6131986 1.1391191 1.2995975 1.5031384 1.4044760 1.8877000 1.4837843 0.3581091 0.4956505 1.4759229 3.8251500 1.0850971 1.5922273 0.2449949 0.7387278 0.4839055 1.0829740 0.6310415 0.6117979 1.9780246 2.1528386 0.6954177 0.3623930 NG-monomethyl-L-arginine 2.0682946 1.9042415 1.2298767 1.5415348 1.3833154 1.7316661 0.5277525 0.7559162 0.9544610 0.5279456 0.6700960 1.0067128 0.3867439 0.3545021 0.7868210 1.4558715 0.6321615 1.5846581 0.6821549 0.9743306 0.7864563 1.3740753 1.0524739 1.3910334 2.2451880 1.6981936 3.3609336 2.2013818 0.5173355 0.8833383 1.2027298 3.4503472 1.1515030 1.7026224 0.7374223 0.8505168 0.6962396 0.8425484 0.4903547 0.7068363 1.0557928 1.6722583 0.6289224 0.8471480 Purine 2.4985448 2.2295919 0.7241603 0.9016985 1.4743099 1.7622576 0.6956754 0.6685088 0.7605594 0.8799843 0.7011267 0.7683540 0.6650559 0.4505988 1.0286670 1.1618055 0.4672236 1.3954093 0.4760282 0.6567649 0.9628096 1.2778026 0.8781810 0.9669683 1.1903134 1.2900640 1.8634717 1.5529615 1.0393052 0.7927289 1.6571392 4.0170946 0.9308946 1.2848381 0.5025825 0.6324051 0.6123151 0.8416738 0.5573134 0.8186218 1.0490955 1.6382699 0.5070917 0.7107628 Pyridoxine 1.7863906 1.5727585 1.1190429 0.8972646 1.4313899 1.2861999 0.8870816 1.1278372 1.0947417 1.0573045 1.3410128 1.0251350 1.1392830 0.7626707 0.7385115 0.9880752 0.6977125 1.3596009 0.9490322 1.2175723 0.6216406 1.1570526 1.0751960 1.2969530 1.3026095 1.2943680 1.2009645 1.3280047 0.8160505 0.5733564 1.2791793 1.4437698 0.8754764 1.3508214 0.4446292 0.7730352 0.6483124 0.7642221 0.7232719 0.5694818 1.1540766 1.0719322 0.6684501 0.7993102 Aminoadipic-Acid 1.1161708 1.2855705 0.9265004 0.4895657 1.4591123 2.8910070 4.8770342 1.1248645 1.0672151 0.6494198 1.2587796 0.8783287 0.7276893 0.4280372 1.2060999 0.7077395 0.8613125 1.0555352 2.3284424 1.0937723 0.2817876 1.7908981 0.4447806 1.2607868 3.0849590 1.8582576 1.2126600 0.7906838 0.3385211 0.3510416 0.4264945 2.9959278 0.8695336 1.3941181 0.3394740 0.7522324 0.4815882 0.5532137 0.3886036 0.3369036 1.3645576 1.0512950 0.6116735 0.4898866 HomocysteineN 0.9348951 0.7599760 0.9156802 0.9217578 1.0465768 1.0836900 0.9833285 1.0590793 1.0263699 0.9735356 1.0055628 1.0227557 0.8993994 1.0528417 0.9763003 1.0161640 0.8994489 1.0007484 0.8890578 0.9703172 1.1501861 1.0413531 0.9712482 0.9420781 0.8806469 1.1622104 1.0063705 0.9079677 1.0112901 1.0082970 0.9384458 1.1388850 1.0104039 0.8194677 0.9652540 0.9387799 0.9707019 0.9023184 0.9462545 0.9364407 1.0996688 1.0342750 1.1294591 0.7847237 Acetoacetic-Acid 1.1970045 1.1580508 1.1909977 0.8602297 1.0378691 1.3534368 1.0986740 0.8642966 1.2603735 1.1028275 1.1745669 1.4957410 1.2278403 1.2345846 0.3695837 1.0607667 0.7470962 0.7998232 1.1063656 0.8430754 0.9002050 1.2081165 0.8108437 1.2430435 1.0331078 1.2050188 1.0966531 0.9877620 1.1339348 1.0600721 1.3186850 0.9664313 0.8922687 1.0038407 0.7793760 0.7536549 0.7638679 0.8060228 0.6889986 0.9737574 1.2961487 1.2368061 0.9373315 0.6014174 5-Aminolevulinic-Acid 1.6037614 1.8233877 1.3147657 0.8625550 1.1204831 1.4771686 0.8488102 1.1217248 1.2025468 0.9853648 1.1145112 1.1616968 1.3065327 0.7195395 1.1575409 1.0256938 0.7340347 1.3099821 1.0109523 1.1003333 0.5943619 1.1713544 0.9309147 1.5420996 0.9104697 1.1949566 1.0834984 1.0984053 0.7851086 0.6578331 1.2536197 1.1327213 0.9803043 1.0679492 0.5844024 0.8622798 0.6215957 0.9651878 0.6968275 0.6884615 1.1920893 0.8737538 0.8864978 0.8527695 α-keto-β-methylvaleric-acid 1.1441157 0.9313009 0.9193730 0.7155139 1.2916808 0.8308176 0.7229379 1.1721109 0.9374131 1.0791975 0.9657216 0.7468571 1.0123748 0.8652812 0.6695466 1.0618588 0.7332573 0.8730093 0.9480638 0.8217890 0.8340787 0.8282857 1.0977450 0.6591537 1.1898597 0.8511216 0.7437446 0.8224941 1.1524166 0.9568470 0.4761595 1.2413124 0.9860464 1.0217383 1.2408496 0.6620512 0.9899763 0.8896662 0.8968457 1.0298615 1.0777396 0.8438371 0.8872313 0.8065843 2-Methylbutyrylcarnitine 2.49442030 6.20237518 17.10020622 0.20955966 2.99324203 1.51374087 10.02852114 0.47650031 1.17432195 4.92466055 0.49334964 0.43729421 0.49617539 2.90351424 3.33986633 0.39507495 0.10308876 0.16147965 0.05759496 0.23313282 0.03266743 0.11371888 0.09893361 0.18330381 0.07676222 0.12416127 0.31500277 0.07986418 0.11019131 0.06804490 0.17325617 0.15362161 0.09045374 0.21283389 0.11703742 0.12216110 0.10997536 0.06455194 0.08884207 0.15751396 0.15040024 0.09985499 0.03641399 0.10775414 Propyl-l-carnitine 0.8655844 1.0137559 0.9551917 0.8730935 0.9393238 0.8296512 0.9013765 0.9105960 0.9023497 0.8188775 0.9789501 1.0325949 0.9550012 0.9286607 0.8806121 0.9766256 0.9590210 1.1550417 0.9644597 0.8681391 1.0338475 0.9393599 0.9361048 1.0308694 0.9960718 0.9452885 1.0518810 1.0921481 1.0650491 1.0212459 0.9768349 1.0742395 0.9157679 0.9511067 1.0761139 1.0464494 0.9606677 0.9537266 0.9986781 1.0212248 0.9912794 1.0121089 0.9338076 1.0194309 metabolite_name Ionization mode Q1 Mass (Da) Q3 Mass (Da) DP (volts) EP (volts) CE (volts) CXP (volts) Glycine + 76.018 30 40 10 9 13 Alanine + 90.23 44.069 41 10 16 8 Serine + 106.074 88.094 46 10 15 10 Proline + 116.095 70.04 51 10 24 13 Valine + 118.076 72.03 61 10 16 15 Threonine + 120.099 74.055 44 10 15 8 Cysteine + 121.94 59.1 63 10 26 9 Isoleucine + 132.17 69.01 46 10 25 16 Leucine + 132.17 43 46 10 44 10 Aspartate + 134.14 73.97 85 10 19.5 12.5 Lysine + 147.14 84.007 51 10 25 12 Glutamine + 147.14 44 51 10 73 10 Glutamate + 148.15 84 54 10 23 10 Methionine + 150.088 61.072 44 10 33 10 Histidine + 156.072 110 49 10 21 12 Phenylalanine + 166.117 120.04 40 10 21 14 Arginine + 175.139 70.02 43 10 32 10 Tyrosine + 182.139 91.066 41 10 40 10 Tryptophan + 205.114 188.047 43 10 15 12 Asparagine + 133.15 74 56 10 22 10 1-methylhistamine + 126.002 85.1 41 10 27 10 2-deoxyadenosine + 252.068 57 46 10 57 16 2-deoxycytidine + 227.976 111.9 71 10 21 52 5-HIAA + 191.966 146 61 10 27 24 Adenosine + 268.002 136 26 10 29 18 ADMA + 203.069 70.3 41 10 41 12 α-keto-δ-NG-NG-dimethylguanidino-valeric-acid + 202.013 70.3 46 10 23 8 Anserine + 241.033 109.2 31 10 35 16 beta-Alanine + 90.092 72 51 10 11 10 Betaine + 118.013 58 66 10 43 16 Butyrlcarnitine + 232.076 85.1 51 10 29 4 Carnosine + 227.002 110 51 10 33 14 Choline + 104.808 59.8 111 10 31 12 Citrulline + 176.062 113.1 36 10 27 8 Creatine + 131.928 62.8 66 10 29 10 Cystamine + 152.907 65.1 51 10 33 10 Cysteamine + 78.858 61 16 10 29 8 Cytidine + 243.977 112.1 71 10 29 28 Cytosine + 112.004 95 101 10 23 10 Histamine + 112.921 68.1 36 10 45 8 Ornithine + 132.92 70.1 46 10 25 8 Serotonin + 177.086 159.9 1 10 19 16 Spermine + 202.977 70.1 56 10 37 10 Thyroxine + 777.623 731.8 71 10 43 42 trans-4-hydroxyproline + 131.753 63.1 51 10 51 6 Trimethylamine-N-oxide + 75.87 58 96 10 27 8 β-aminoisobutyric-acid + 104.024 85.9 61 10 11 12 Acetylcarnitine + 204.066 85 46 10 31 16 Acetylcholine + 147.059 88.2 51 10 21 14 Carnitine + 162.106 60 41 10 23 8 L-Homoserine + 120.086 74 51 10 17 10 N-acetylglutamine + 189 130 46 10 19 12 NG-monomethyl-L-arginine + 189.036 70 56 10 35 14 Purine + 120.977 94.2 56 10 31 14 Pyridoxine + 169.988 151.9 36 10 21 18 Aminoadipic-Acid + 162.079 98.1 1 10 21 14 HomocysteineN + 136.946 118.9 101 10 25 14 Acetoacetic-Acid + 102.881 58 96 10 51 10 5-Aminolevulinic-Acid + 132.114 113.6 100 10 30 15 α-keto-β-methylvaleric-acid + 130.823 85 61 10 13 14 2-Methylbutyrylcarnitine + 246.833 85.1 6 10 31 14 Propyl-l-carnitine + 217.4 85.2 71 10 25 10