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35011 32318 36456 34078 UNK_86.0196@0.978588 75904 73657 81768 79921 77898 68115 80117 75606 73002 72757 81246 77400 66223 UNK_860.1824@0.6167777 63100 58443 64654 60791 55206 46517 54450 73986 58159 55076 55747 51987 47150 38031 UNK_868.2162@24.150478 45181 37255 46373 25410 45622 32256 36198 45663 38787 27315 40717 37864 42259 29834 UNK_869.2185@24.149666 20953 23030 25248 21349 24814 19713 24902 28870 22426 20026 20457 24030 25926 26741 UNK_880.5178@22.247105 20929 11163 36688 21566 19526 26409 29704 27506 32717 31042 36199 21367 30984 20813 UNK_880.5685@19.840378 14550 15775 15643 17346 17041 16574 16681 6717 18756 17645 17805 18301 19645 19217 UNK_884.324@21.503563 9004 9733 8664 9032 9364 7631 8319 8506 8116 8423 7666 8196 7562 8296 UNK_89.9699@0.54533327 183231 187668 195740 191409 198859 196318 202363 181286 194170 186694 203291 194389 203754 231419 UNK_890.3413@21.502062 29626 29299 28247 28214 28895 28707 28260 28139 27036 28852 26984 28175 26012 27962 UNK_916.5307@19.798494 20385 17958 29063 23537 20176 32238 40954 54276 39472 46134 37170 40404 41094 35729 UNK_918.1402@0.6139445 32181 29537 29396 27592 27837 26715 26607 36864 30226 24713 25166 27114 19918 16851 UNK_918.3725@21.69615 21770 23480 22565 21693 22534 22331 23153 21787 21725 21672 22058 21326 21185 19548 UNK_92.0396@5.3515983 299408 276827 301876 285813 296285 290184 301061 311139 293817 292925 286894 288223 276801 280260 UNK_92.063@2.5080814 50855 46707 54766 55079 51589 42267 48812 54756 46414 UNK_924.5483@22.253685 14674 8351 29631 18778 14976 18712 24494 19783 26403 21653 25124 13658 19539 12970 UNK_928.2181@23.618862 25693 30893 26059 22763 21959 27361 23083 28707 23153 31912 17846 26516 28606 21817 UNK_929.2205@23.618809 22837 17596 16000 14160 14232 17443 15375 18790 13514 18381 10079 16421 18247 14551 UNK_934.5685@0.82877773 52612 45649 53390 43635 37538 29877 30337 53149 42933 32462 30373 36861 20565 10438 UNK_94.042@1.2930623 51345 44754 58625 55278 53108 41670 52327 50196 54470 42652 61340 50714 56420 43743 UNK_943.2284@24.70401 17260 12947 21348 17798 18217 11831 16327 9059 16497 18871 18816 13459 14605 15238 UNK_952.3117@21.50162 18582 17569 16701 16798 18494 17032 16029 16792 16813 15886 14811 15633 15874 17232 UNK_958.3286@21.503008 16429 18161 17302 16805 17206 16290 16806 16460 16063 16689 16162 17237 16550 16689 UNK_96.0582@4.55332 1335 2095 1016 2453 2114 2168 1639 UNK_968.5697@22.261127 11034 4848 21741 11821 9515 14976 18571 13403 18444 15624 18989 11421 14136 12374 UNK_968.639@23.42758 12191 12466 12431 13798 13608 11887 13489 12739 14429 15522 14754 14295 12126 UNK_974.3761@0.617111 258070 269686 257403 181398 271775 257919 248303 284205 275641 260610 240837 257002 218536 170214 UNK_978.0971@0.6092777 11776 11901 11872 8955 10228 11038 10421 13677 10608 11198 10190 8866 6738 7592 UNK_980.3492@21.697592 9759 10057 10041 9890 10347 10002 9728 10126 10490 10113 9064 10082 9544 9329 UNK_980.656@19.83849 53920 52359 59752 56179 57932 62320 62902 66148 65420 65691 63967 66402 67118 63354 UNK_982.6722@19.492304 301217 229375 319103 261048 246924 294395 305383 329910 305584 282068 284123 247597 243893 223971 UNK_986.3618@21.696648 9019 11775 9081 8684 9678 8532 9703 8732 8223 9501 9093 8985 8977 8767 UNK_99.1051@3.2027476 94950 91751 103408 112229 91527 75425 99514 99034 88259 79704 74731 55014 UNK_996.3573@0.6158333 93769 96621 98637 94385 102079 91037 99577 100521 100237 92650 96146 95370 91027 38722 UNK_996.3607@0.61211103 95596 96621 98637 96364 102079 91037 97968 100521 100237 92650 96146 95370 91027 36280 VALINE 1944462 1987013 2658980 2653286 2584431 1785836 2853585 2237450 2532872 1794688 2779215 2303454 3047076 2704155 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID 101.0479 0.937 535 4-ACETAMIDOBUTANOATE 145.0733 1.816 18189 5-OXOPROLINE 129.0427 1.171 7405 5?-DEOXY-5?-(METHYLTHIO)ADENOSINE 297.0898 4.47 439176 ADENINE 135.0544 0.866 190 ADENOSINE 267.0961 1.785 60961 AZELAIC ACID 188.1054 10.753 2266 CITRIC ACID 192.0262 0.882 311 D-BIOTIN 244.0892 6.262 171548 DIOCTYL PHTHALATE (M+H) 390.2774 23.079 8346 FOLIC ACID 441.1392 5.819 6037 GLUCOSE 180.0631 0.64 5793 GLUTAMATE 147.0542 0.853 33032 GLUTAMINE 146.0688 0.624 5961 GUANINE 151.0484 0.889 764 HYPOXANTHINE 136.0389 1.097 790 ISOLEUCINE 131.0946 1.487 6306 KYNURENINE 208.0836 2.18 161166 L-HISTIDINE 155.069 0.562 6274 L-NORLEUCINE 131.0947 1.589 21236 METHIONINE 149.0509 0.979 6137 METHYL JASMONATE (M+H) 224.1392 16.084 5281929 N-ACETYL-DL-METHIONINE 191.0606 4.077 448580 N-ACETYLPUTRESCINE 130.1098 0.767 122356 N-CYCLOHEXYLFORMAMIDE 127.0989 7.946 13017 NICOTINAMIDE 122.0483 1.128 936 PANTOTHENIC ACID 219.1104 3.283 6613 PROLINE 115.0633 0.69 145742 RIBOFLAVIN (VITAMIN B2) 376.1383 7.589 493570 THYMIDINE (M+H) 242.0908 2.739 5789 THYMINE 126.0435 1.701 1135 TYROSINE 181.0738 1.294 6057 UNK_100.0014@0.49822223 100.0014 0.498 UNK_101.0483@1.2702773 101.0483 1.27 UNK_102.0472@2.5027769 102.0472 2.503 UNK_103.0457@0.97949994 103.0457 0.979 UNK_103.0996@0.6185 103.0996 0.619 UNK_106.042@2.500499 106.042 2.5 UNK_1062.3038@0.6162777 1062.3038 0.616 UNK_1066.6259@19.835266 1066.6259 19.835 UNK_113.0486@1.2436666 113.0486 1.244 UNK_113.0842@4.5055485 113.0842 4.506 UNK_1134.6105@19.83699 1134.6105 19.837 UNK_1142.2437@0.6145 1142.2437 0.615 UNK_115.0641@1.7288888 115.0641 1.729 UNK_118.0278@0.9202997 118.0278 0.92 UNK_118.0287@3.8719318 118.0287 3.872 UNK_118.0423@1.2942778 118.0423 1.294 UNK_119.0736@2.5027213 119.0736 2.503 UNK_119.9584@0.7816667 119.9584 0.782 UNK_120.0568@1.2756002 120.0568 1.276 UNK_121.064@0.6448125 121.064 0.645 UNK_122.037@1.2942221 122.037 1.294 UNK_126.0431@2.7420044 126.0431 2.742 UNK_127.997@0.49366665 127.997 0.494 UNK_129.0427@1.2075554 129.0427 1.208 UNK_129.0893@0.88899976 129.0893 0.889 UNK_129.1517@4.8830495 129.1517 4.883 UNK_130.042@2.5018878 130.042 2.502 UNK_130.0683@1.6777217 130.0683 1.678 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UNK_514.1534@0.6001111 514.1534 0.6 UNK_515.2712@0.57533336 515.2712 0.575 UNK_516.286@19.602516 516.286 19.603 UNK_516.3059@18.157166 516.3059 18.157 UNK_516.3073@18.89226 516.3073 18.892 UNK_517.2084@2.5041656 517.2084 2.504 UNK_517.3152@22.249182 517.3152 22.249 UNK_518.3013@19.813158 518.3013 19.813 UNK_518.3015@19.489693 518.3015 19.49 UNK_518.3224@18.890038 518.3224 18.89 UNK_519.1958@2.5028327 519.1958 2.503 UNK_521.5902@22.64135 521.5902 22.641 UNK_523.0474@1.1891665 523.0474 1.189 UNK_524.1654@0.63399976 524.1654 0.634 UNK_524.279@10.117464 524.279 10.117 UNK_524.3841@24.79994 524.3841 24.8 UNK_525.402@19.832937 525.402 19.833 UNK_526.1355@0.80923533 526.1355 0.809 UNK_528.148@0.7969444 528.148 0.797 UNK_531.1132@0.86124986 531.1132 0.861 UNK_532.1242@0.8057221 532.1242 0.806 UNK_533.183@2.5027213 533.183 2.503 UNK_534.1345@0.65959996 534.1345 0.66 UNK_534.2955@18.16972 534.2955 18.17 UNK_534.2958@18.575235 534.2958 18.575 UNK_534.2958@18.890425 534.2958 18.89 UNK_534.2973@17.83925 534.2973 17.839 UNK_534.3153@16.975101 534.3153 16.975 UNK_534.3167@16.32621 534.3167 16.326 UNK_538.1385@1.170722 538.1385 1.171 UNK_539.2506@0.5613889 539.2506 0.561 UNK_540.1127@24.040016 540.1127 24.04 UNK_542.1433@0.6139445 542.1433 0.614 UNK_542.6433@0.6153889 542.6433 0.615 UNK_544.3059@18.424328 544.3059 18.424 UNK_545.3462@22.655735 545.3462 22.656 UNK_546.2227@4.4961767 546.2227 4.496 UNK_548.1519@2.50249 548.1519 2.502 UNK_549.1538@2.502221 549.1538 2.502 UNK_549.6207@22.729946 549.6207 22.73 UNK_55.0427@1.3173326 55.0427 1.317 UNK_550.348@22.172523 550.348 22.173 UNK_550.4372@26.815163 550.4372 26.815 UNK_552.1277@21.502064 552.1277 21.502 UNK_552.3834@23.849157 552.3834 23.849 UNK_552.4518@26.467293 552.4518 26.467 UNK_553.2666@18.418528 553.2666 18.419 UNK_553.2696@0.55866665 553.2696 0.559 UNK_554.1166@1.1743888 554.1166 1.174 UNK_558.1236@22.49809 558.1236 22.498 UNK_558.1426@21.502174 558.1426 21.502 UNK_558.5091@24.991627 558.5091 24.992 UNK_56.063@21.626228 56.063 21.626 UNK_560.2903@19.832937 560.2903 19.833 UNK_562.4542@25.23225 562.4542 25.232 UNK_564.2973@19.492304 564.2973 19.492 UNK_564.2975@19.832987 564.2975 19.833 UNK_564.7978@19.83488 564.7978 19.835 UNK_566.1441@21.697983 566.1441 21.698 UNK_567.2852@0.5623889 567.2852 0.562 UNK_568.4257@26.466846 568.4257 26.467 UNK_570.0874@1.1738888 570.0874 1.174 UNK_570.3138@19.489918 570.3138 19.49 UNK_570.314@19.832933 570.314 19.833 UNK_572.1394@22.872704 572.1394 22.873 UNK_572.1594@21.697536 572.1594 21.698 UNK_576.4702@25.699608 576.4702 25.7 UNK_580.2708@19.830341 580.2708 19.83 UNK_580.2911@17.838694 580.2911 17.839 UNK_580.2923@18.890427 580.2923 18.89 UNK_582.2822@19.83299 582.2822 19.833 UNK_585.3018@22.247906 585.3018 22.248 UNK_586.1517@23.46522 586.1517 23.465 UNK_586.3092@18.888258 586.3092 18.888 UNK_586.4583@24.813438 586.4583 24.813 UNK_586.5402@25.925734 586.5402 25.926 UNK_588.474@25.432713 588.474 25.433 UNK_589.3147@18.426416 589.3147 18.426 UNK_590.4883@26.246004 590.4883 26.246 UNK_591.1696@2.0631754 591.1696 2.063 UNK_594.3735@22.190077 594.3735 22.19 UNK_596.3217@19.492361 596.3217 19.492 UNK_596.3226@19.833437 596.3226 19.833 UNK_600.1025@0.60977775 600.1025 0.61 UNK_611.2903@19.807737 611.2903 19.808 UNK_612.151@1.3184543 612.151 1.318 UNK_612.4742@25.053774 612.4742 25.054 UNK_613.3323@22.655067 613.3323 22.655 UNK_614.1322@24.715233 614.1322 24.715 UNK_614.4884@25.636787 614.4884 25.637 UNK_616.5052@26.49084 616.5052 26.491 UNK_620.1139@21.50223 620.1139 21.502 UNK_626.1294@21.502674 626.1294 21.503 UNK_628.1489@0.6995002 628.1489 0.7 UNK_628.5052@26.159737 628.5052 26.16 UNK_630.4639@25.638674 630.4639 25.639 UNK_632.1398@22.726665 632.1398 22.727 UNK_632.2845@19.834213 632.2845 19.834 UNK_632.2855@19.495083 632.2855 19.495 UNK_634.1322@21.698038 634.1322 21.698 UNK_638.3012@19.834656 638.3012 19.835 UNK_638.3996@22.20169 638.3996 22.202 UNK_638.4886@25.32118 638.4886 25.321 UNK_640.1474@21.698427 640.1474 21.698 UNK_640.5039@25.965391 640.5039 25.965 UNK_642.5202@26.77828 642.5202 26.778 UNK_644.5369@24.739952 644.5369 24.74 UNK_646.1563@23.111776 646.1563 23.112 UNK_646.551@24.731518 646.551 24.732 UNK_658.0614@0.6078889 658.0614 0.608 UNK_658.2797@22.500813 658.2797 22.501 UNK_660.1535@1.3181247 660.1535 1.318 UNK_660.5258@24.941814 660.5258 24.942 UNK_662.098@0.69566673 662.098 0.696 UNK_662.5259@24.727413 662.5259 24.727 UNK_666.5193@26.340591 666.5193 26.341 UNK_666.5196@26.85521 666.5196 26.855 UNK_668.3239@13.157923 668.3239 13.158 UNK_674.2548@22.500313 674.2548 22.5 UNK_68.0633@1.492499 68.0633 1.492 UNK_682.4263@22.212856 682.4263 22.213 UNK_684.4279@25.403162 684.4279 25.403 UNK_685.3675@0.7222221 685.3675 0.722 UNK_685.369@0.9540555 685.369 0.954 UNK_687.3824@0.96188885 687.3824 0.962 UNK_687.3824@1.2896665 687.3824 1.29 UNK_687.3825@0.7033333 687.3825 0.703 UNK_688.0998@21.501673 688.0998 21.502 UNK_688.3847@0.7066111 688.3847 0.707 UNK_69.0584@0.69133335 69.0584 0.691 UNK_690.5744@22.749063 690.5744 22.749 UNK_694.1171@21.500675 694.1171 21.501 UNK_694.2538@19.836159 694.2538 19.836 UNK_699.3828@0.7180554 699.3828 0.718 UNK_700.271@19.834324 700.271 19.834 UNK_700.4005@25.40605 700.4005 25.406 UNK_701.3983@2.0616238 701.3983 2.062 UNK_701.3987@0.71938884 701.3987 0.719 UNK_701.3995@1.669398 701.3995 1.669 UNK_702.1186@21.695705 702.1186 21.696 UNK_706.1597@22.90825 706.1597 22.908 UNK_707.1605@22.908697 707.1605 22.909 UNK_707.5069@25.405851 707.5069 25.406 UNK_708.1337@21.695646 708.1337 21.696 UNK_709.3648@0.6959444 709.3648 0.696 UNK_709.3875@22.498924 709.3875 22.499 UNK_710.191@0.6188333 710.191 0.619 UNK_710.2569@0.66377777 710.2569 0.664 UNK_713.3679@0.7619443 713.3679 0.762 UNK_715.4144@0.73516667 715.4144 0.735 UNK_716.0191@0.5944443 716.0191 0.594 UNK_720.1749@23.393955 720.1749 23.394 UNK_722.1734@23.393145 722.1734 23.393 UNK_726.4513@22.222023 726.4513 22.222 UNK_727.377@0.8084444 727.377 0.808 UNK_73.053@0.99506664 73.053 0.995 UNK_730.233@8.494349 730.233 8.494 UNK_735.5363@25.40322 735.5363 25.403 UNK_736.2779@0.6590009 736.2779 0.659 UNK_736.2782@0.6042222 736.2782 0.604 UNK_736.2782@0.61111104 736.2782 0.611 UNK_737.3872@0.7862778 737.3872 0.786 UNK_748.4542@22.221073 748.4542 22.221 UNK_754.5703@22.912807 754.5703 22.913 UNK_756.0874@21.499453 756.0874 21.499 UNK_758.2597@0.6186111 758.2597 0.619 UNK_770.2229@0.80477774 770.2229 0.805 UNK_770.4797@22.231297 770.4797 22.231 UNK_774.2327@0.6227222 774.2327 0.623 UNK_779.5446@24.408287 779.5446 24.408 UNK_780.179@23.103094 780.179 23.103 UNK_780.2419@0.6181667 780.2419 0.618 UNK_780.7403@0.6213889 780.7403 0.621 UNK_792.4833@22.229607 792.4833 22.23 UNK_794.1975@23.728065 794.1975 23.728 UNK_794.3267@16.85061 794.3267 16.851 UNK_794.328@17.496727 794.328 17.497 UNK_794.3604@21.500284 794.3604 21.5 UNK_796.216@0.6204445 796.216 0.62 UNK_800.3715@21.50112 800.3715 21.501 UNK_802.2227@0.6191111 802.2227 0.619 UNK_802.7207@0.62000006 802.7207 0.62 UNK_805.5006@23.483662 805.5006 23.484 UNK_814.5028@22.241405 814.5028 22.241 UNK_821.4745@23.483885 821.4745 23.484 UNK_822.4066@21.69716 822.4066 21.697 UNK_825.4931@22.916084 825.4931 22.916 UNK_828.4054@21.696594 828.4054 21.697 UNK_83.0378@1.1693332 83.0378 1.169 UNK_836.5009@22.237635 836.5009 22.238 UNK_847.5313@24.410622 847.5313 24.411 UNK_85.0898@1.5841109 85.0898 1.584 UNK_85.9862@0.49922222 85.9862 0.499 UNK_850.3885@19.28172 850.3885 19.282 UNK_850.3893@20.031578 850.3893 20.032 UNK_850.3901@19.687895 850.3901 19.688 UNK_854.2001@23.336689 854.2001 23.337 UNK_86.0196@0.978588 86.0196 0.979 UNK_860.1824@0.6167777 860.1824 0.617 UNK_868.2162@24.150478 868.2162 24.15 UNK_869.2185@24.149666 869.2185 24.15 UNK_880.5178@22.247105 880.5178 22.247 UNK_880.5685@19.840378 880.5685 19.84 UNK_884.324@21.503563 884.324 21.504 UNK_89.9699@0.54533327 89.9699 0.545 UNK_890.3413@21.502062 890.3413 21.502 UNK_916.5307@19.798494 916.5307 19.798 UNK_918.1402@0.6139445 918.1402 0.614 UNK_918.3725@21.69615 918.3725 21.696 UNK_92.0396@5.3515983 92.0396 5.352 UNK_92.063@2.5080814 92.063 2.508 UNK_924.5483@22.253685 924.5483 22.254 UNK_928.2181@23.618862 928.2181 23.619 UNK_929.2205@23.618809 929.2205 23.619 UNK_934.5685@0.82877773 934.5685 0.829 UNK_94.042@1.2930623 94.042 1.293 UNK_943.2284@24.70401 943.2284 24.704 UNK_952.3117@21.50162 952.3117 21.502 UNK_958.3286@21.503008 958.3286 21.503 UNK_96.0582@4.55332 96.0582 4.553 UNK_968.5697@22.261127 968.5697 22.261 UNK_968.639@23.42758 968.639 23.428 UNK_974.3761@0.617111 974.3761 0.617 UNK_978.0971@0.6092777 978.0971 0.609 UNK_980.3492@21.697592 980.3492 21.698 UNK_980.656@19.83849 980.656 19.838 UNK_982.6722@19.492304 982.6722 19.492 UNK_986.3618@21.696648 986.3618 21.697 UNK_99.1051@3.2027476 99.1051 3.203 UNK_996.3573@0.6158333 996.3573 0.616 UNK_996.3607@0.61211103 996.3607 0.612 VALINE 117.0791 0.875 6287