metabolite_name V1 V2 V3 V4 V5 V6 V7 V8 V9 V10 Q11 Q12 Q13 Q14 Q15 Q16 Q17 Q18 Q19 Q20 Q21 Q22 Q23 Q24 Q25 Q26 Q27 Q28 Q29 Q30 Q31 Q32 Q33 Q34 Q35 Q36 Q37 Q38 Q39 Q40 1,4-cyclohexanedicarboxylic acid 167.7333316 203.7271538 211.2347088 150.3813072 188.7494256 337.5350603 162.085564 198.782949 152.775571 192.1289243 1346.178895 1229.486138 1787.832014 1013.541392 2463.251471 2036.221193 2368.967938 1139.897857 1521.176338 1511.676791 1926.94052 1672.963793 1976.779107 1104.40048 1030.616862 1217.901698 990.5853342 2280.11045 1137.775843 1078.057405 1733.816545 2030.783517 1586.682421 1488.179061 1436.187152 1752.553274 2068.411434 1889.625584 2759.704144 1808.67063 2-hydroxy-3-methylpentanoic acid 400.2886556 439.5764928 442.5603423 100.4247098 560.5153445 450.7014409 93.99242084 639.7909468 429.1542485 504.6891473 377.5231737 369.2420101 548.6253537 321.7709049 753.1202262 1369.780902 929.5071946 641.7535458 342.5197338 278.7565894 204.7758448 272.0751184 217.1722803 234.2945493 239.5696267 246.8640517 214.0568964 299.0706412 450.9290196 193.5242498 508.0751216 716.0099357 604.6693851 1057.872921 781.254199 1180.20186 1202.677012 514.8798129 1399.309236 415.2534746 2-hydroxyoctanoic acid 35395.98625 62394.39259 56657.77302 12578.59935 64229.38084 82058.35711 7571.989566 75365.59329 22344.34808 54963.88062 82935.22672 113468.9106 159518.9555 86041.52319 175221.7352 149227.7081 183366.5185 122011.5945 59024.79014 141758.6665 162902.7385 176265.6206 278931.5289 138379.1667 115022.5429 104380.3738 113711.1039 169785.7589 155601.9258 144607.6246 163803.9968 233005.3368 179603.4388 192952.0202 170296.2238 239168.4034 235841.1732 241823.1918 288352.6077 163893.985 2-hydroxyquinoline 105.7218689 147.5090424 705.1980775 94.48038724 431.0587528 95.72541499 89.02292024 471.9254166 101.3533413 626.0979383 53.93803964 60.04987988 62.72380992 56.42783314 64.32190376 51.73445967 48.43325425 74.28685598 76.12634476 60.23687809 60.92445017 58.83228086 48.1820918 57.03059151 55.25361508 45.81482413 56.18886152 64.71605644 61.76381237 65.38482915 49.2334383 53.11007201 55.05365736 42.74926349 58.16445675 63.58537834 69.26473188 44.64668341 70.16638761 52.38720597 2'-o-Methyluridine 77.98944274 89.74168402 79.17158416 84.03642557 66.7749164 95.88491771 89.4001204 88.32800827 100.9764101 79.31414486 266.4610048 221.3697663 278.072865 285.7733295 288.4246322 317.0506592 319.1510877 256.1720841 181.9027999 177.1060695 452.9916273 319.147527 632.7964797 290.1040173 282.2717482 231.3313138 166.5594946 236.922869 338.8616759 242.2991105 163.5387731 272.2445285 255.3650623 104.2737722 202.0733947 170.333746 247.9683502 346.6135029 223.194305 259.8017266 3,4-dihydroxymandelic acid 3921.630795 2954.86913 3662.963513 1736.353109 4471.154745 4425.89113 2640.795692 4294.364845 3318.291108 4313.308371 3085.85617 1791.595199 1787.149847 1316.52552 2958.015009 3012.659554 2463.606736 1797.457187 1744.799997 1689.645468 1666.621634 1231.692496 2772.86526 1208.161979 1316.871575 1418.160918 486.623263 1736.667163 1655.705305 783.9334486 2249.888556 5210.880894 2059.966829 2641.947353 3810.094887 3000.266813 1935.684774 3941.130651 2748.444567 1885.142199 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one 29.06218362 37.3262969 60.50144025 22.47381425 39.76669135 95.28638314 30.3513782 47.74910513 20.78591372 41.28906655 391.7419484 345.1890505 267.9678691 386.8676325 177.5997414 458.6000488 544.7463121 310.9770941 285.6012527 337.3610784 106.2232103 107.3703636 245.2543548 99.02981525 86.63341039 65.87039071 73.16682619 158.7841763 152.739198 50.37010795 113.5279434 134.3616246 114.3095975 164.6184689 127.6047577 207.0231545 218.3480802 233.640274 219.4003407 179.7395897 3-hydroxybenzoic acid 2592.809682 1500.840968 3402.869878 1532.257976 1835.400084 2020.356884 1109.36862 1460.884976 2145.295408 1638.346472 1118.229201 2244.798328 1120.281611 569.7764276 1453.426893 3110.032851 1247.94185 1750.053903 1206.275287 1857.710091 917.828229 459.2381207 1408.32963 707.6475553 693.0223477 548.4729379 276.6792721 841.7310501 1033.57458 566.9804905 1042.970383 1758.473622 593.5518754 598.1575151 774.4337196 956.2525806 1136.431218 1922.415432 1431.641601 680.7857997 3-hydroxycinnamic acid 761.6288984 1227.348169 2665.340826 361.5461842 1190.245427 4087.292658 305.4300166 2908.021639 261.4274071 1884.838125 3817.842141 4020.23489 2108.384364 4853.60628 3997.131988 8474.018797 7794.841477 3302.204801 4129.374313 6235.582314 733.9175237 651.8261955 1352.206733 1208.065995 564.1111067 508.8812939 332.5909783 1503.91134 867.8190479 261.2124354 1007.078912 1634.33889 909.1421499 1490.395919 1237.661615 1788.577286 1264.284016 1726.609655 2792.394168 1260.757177 3-hydroxykynurenine 12042.18221 12349.85518 13889.3949 12408.77591 14171.86965 10913.7464 9857.435132 11390.46275 14075.14733 12335.40558 3319.027518 3607.547939 2994.56524 3117.388395 2778.6584 3361.207127 2955.43304 3119.449416 3208.269885 2577.255266 1238.710362 1050.653576 1162.005651 1466.413683 1123.806867 1232.964031 1321.821582 1464.443106 1217.443373 1230.917146 1024.356154 1218.859626 1285.82769 1525.278513 1604.389843 1146.099066 1254.741058 1774.345226 1178.804045 1318.380489 3-hydroxysebacic acid 109.2582537 123.4846842 119.5825625 142.1218443 71.07943658 266.012768 117.1975922 140.5428403 87.58005665 154.8722261 596.3957173 378.542076 554.2183115 332.3215252 457.8277696 669.7653782 795.8685045 527.8983979 318.8389907 352.719825 172.9496845 293.8014663 291.7059766 148.6765706 126.5183834 187.7188386 157.2231474 246.0098567 121.7968762 151.2671212 382.5658758 305.1353484 368.0563641 511.6107552 566.0668505 567.0779631 404.1552053 427.5948757 512.3378865 555.7508727 3-methylcatechol 255.1241619 482.2580669 372.6805695 245.1214512 423.994008 398.6022893 284.4206734 571.4709966 345.4794787 347.1059932 1122.423854 1117.971814 1416.069682 1677.005526 715.4097193 1870.32886 2072.829184 1017.157322 1438.285461 2298.512644 64.96603363 56.23795609 325.9733442 60.98513157 77.32001156 70.21718877 65.29827799 106.9820531 71.48349494 52.6784872 43.58623279 43.4413555 66.13125882 58.26745101 53.13101534 65.08891707 71.10385653 98.21880096 79.09572519 111.9125356 4-hydroxybenzaldehyde 9621.033956 18216.81068 16503.81839 4351.624556 27891.80328 25795.53973 3092.561017 32103.94749 5315.807012 18436.09772 23918.63602 17648.89634 9137.364956 17460.84662 16364.08165 22224.16915 27963.04368 17038.78954 7165.150048 22647.36547 851.1096276 240.8898779 2374.115302 598.279421 1680.969648 306.659192 194.8387302 887.0347747 958.8488303 259.8193042 169.3973739 969.0564278 323.9330207 303.125372 1082.758254 980.1414127 620.4830217 1196.763047 494.9914011 324.5411495 4-hydroxybenzoic acid 19059.52563 21377.1045 21912.307 11008.42198 31680.65939 23358.65572 12513.13643 23591.74781 17431.1135 22592.33545 16440.7466 10166.02366 8068.183288 6137.509038 17046.90337 18057.90619 15735.50574 9248.345523 8969.404482 10461.11612 8563.687761 6200.409217 15650.05076 5546.283129 7677.579307 6192.407375 1757.857178 11597.90383 10854.57767 4209.362658 11830.19509 28295.96759 11256.54996 12260.51923 19835.89056 15253.27887 12967.83657 22733.01008 18094.10909 9611.385122 10-hydroxydecanoic acid 35228.1537 26021.88761 38654.96232 16288.95316 20726.13989 46561.37926 28671.34502 45210.55326 26061.8444 37559.35741 39584.21033 32770.07346 40602.21322 27539.81851 34653.99676 44883.74365 39499.85977 38121.43839 17277.75523 31731.71337 34797.15763 32976.43459 40603.08578 37698.9666 27889.13916 26963.09838 25683.25316 51902.49465 33487.29578 26654.04254 46205.40397 46782.83038 44454.38015 68644.49859 53074.75311 86312.82832 70573.37092 88372.16572 71442.54787 68237.53052 biopterin 555.39835 422.8406005 435.1320066 417.5459823 471.2116847 474.7504419 443.2132663 623.6998561 419.0791708 514.6978143 456.8949651 543.914111 411.1001694 495.5060146 409.8320019 464.4592202 418.284129 384.7286037 462.566237 377.2242806 791.3654185 672.210834 525.5722495 661.964513 851.8369082 565.3059236 776.841728 912.0873156 734.3987048 649.8808622 624.1827525 697.043101 538.3081272 644.4181248 676.6542738 841.9577352 758.6266365 818.2611666 659.9147081 573.5978725 5-hydroxyindoleacetic acid 1670.957725 2007.245669 2306.623311 1283.73846 1792.598472 1059.954117 666.9238507 1543.449874 2068.785838 1882.650838 198.4931908 100.8173096 191.331792 82.63122638 55.61848963 130.8391871 81.43826745 118.3490218 93.77810936 100.3540435 38.73548202 12.04003534 115.7456551 82.95799464 38.3176454 70.26312047 105.7473 123.5385011 49.60397087 29.66828772 90.21183437 79.4834643 122.9057974 281.1713485 257.9754926 476.1907275 240.3022454 182.8239986 56.15438084 190.5553547 acetyl-L-tyrosine 223.1945241 95.86141835 150.9247545 414.7632378 110.0984772 122.961993 350.023741 151.6161155 436.0682178 218.5361209 43.0882482 42.54678642 55.2093602 35.35183815 19.34963107 44.28610923 40.41173519 48.51907985 41.04912448 42.0118984 47.21831652 71.00358998 51.26767118 63.51722614 60.2474249 69.20234527 54.00550453 83.09691628 59.46630181 58.959292 36.3949831 63.50939242 48.79177467 55.9485213 53.32022816 72.91471066 60.23397957 43.59919594 33.00075321 41.08029399 tetradecanedioic acid 128.5388573 219.3077617 254.0571063 109.8848723 175.7952209 315.0923192 133.2126576 187.3722669 121.0957026 157.2305755 504.4509293 789.8554392 642.2025959 564.9394393 984.1849882 871.4910547 750.9126117 617.1291644 404.7208489 555.9102164 1241.727019 1060.763625 1030.688319 1072.139295 775.4302742 801.001013 631.3417365 1068.238958 1241.149492 693.7782611 1005.849838 1203.745873 1253.383027 963.5982735 1199.315218 1042.915473 1333.08149 1645.165613 1042.705573 1668.380206 traumatic acid 1830.597923 2574.939931 3402.337673 1665.010632 2512.339959 2642.69404 1634.719555 2623.024805 1856.068173 2282.394454 4611.63815 4270.236157 4033.284584 3333.723606 4819.349534 5229.806536 4504.388753 2848.869765 2102.195387 4696.436925 2537.533193 2562.12805 3665.147376 2945.595829 2158.168294 2774.87226 2326.29908 4124.20654 3047.509125 2540.580459 3078.546427 3195.324392 2226.6695 4026.117992 2642.113497 3413.450554 3610.512179 4210.902939 3290.120814 2848.143049 gamma-glu-leu 2169.546871 932.6713731 1197.299558 2733.112323 1212.325421 1308.885565 2777.51289 930.4234827 2320.78263 1254.397106 2166.496719 1142.272061 1280.959268 1235.803287 1199.276722 1583.12408 1337.960804 1605.615652 1119.593133 1471.112955 1748.946912 1891.498963 2085.617691 1747.531945 2277.28204 1599.346579 2330.021712 1936.430614 2027.160236 1687.740822 2028.142636 1582.816975 2004.247871 2028.120398 1781.012857 3510.321594 2079.277538 1490.487654 1539.959046 1690.021984 PE(18:1(9Z)/0:0) 15094.98928 2427.499354 3187.704806 4445.808099 49878.62132 3769.318389 68886.54726 5209.353512 5908.71753 25538.1289 3069.002208 3149.607577 2924.771485 3791.081976 2847.729217 3559.585102 3311.212205 3984.655245 3176.819677 3069.498687 7546.614105 3817.674091 3500.049508 3762.547197 4092.572162 3635.049651 3497.965589 3445.989685 3240.79369 18160.18147 3387.017668 4176.491618 3209.530371 3298.831351 2859.297418 3278.152956 4609.902129 3226.63058 3640.727485 3497.30837 3,4-dihydroxyphenyl ethanol 1234.042901 2066.506365 1711.196047 986.8595719 1846.307322 1927.630359 1169.019528 2929.832002 1458.116084 1639.770303 5648.838097 5225.848615 6946.990166 8453.114208 3485.332287 9450.153417 9817.269258 4905.670563 7094.126319 11237.61362 164.3013372 148.0189458 1544.7086 239.0762642 185.9911142 286.9779331 251.4978233 292.0726214 147.8137653 75.34448644 85.21886994 149.6921798 146.6286909 147.4583427 199.7911963 214.3584181 187.9749775 349.0262609 206.8818828 361.8913897 4-hydroxyacetophenone 58.25741761 99.04876963 93.87183206 47.81878574 73.40029004 163.9889975 40.55313879 123.2521294 42.16798914 84.87544267 222.1748998 201.566353 155.3577707 337.6272521 217.9274054 406.0549379 326.2442639 190.6846073 204.5726433 283.499983 163.0232658 142.5492045 308.686219 184.6830433 157.4503488 168.1712275 142.1511615 348.500757 393.9090902 153.3194393 253.4420625 171.6932721 320.913539 212.7339412 285.5625494 320.9827487 280.1030037 411.0926189 541.9505853 259.5476331 adenine hydrochloride hydrate 128.3254654 134.0158688 134.204194 106.1669767 165.7070056 163.399461 83.73160861 136.9433808 111.6748944 111.6498908 106.9062266 127.8610317 74.95617192 119.2569717 118.9165305 92.68146555 84.44450178 91.17303223 125.7455415 98.10366509 192.8118092 162.6010855 149.863905 122.9514105 175.8861742 133.5896448 127.3563513 204.3114959 141.9050691 144.513124 191.424252 193.5104387 182.3414861 138.6882521 116.8501258 142.2585188 183.3334064 142.4418542 199.1043738 120.2362999 adenosine 5'-monophosphate disodium salt 73979.94909 75419.54543 79892.54022 74721.64402 97129.49612 107896.9062 72519.09297 96907.71275 79238.86962 101709.3424 107799.9355 101900.539 103038.1231 117583.8152 117550.0906 113049.5698 108355.4007 117678.5412 99565.18863 106014.3337 105842.1276 93697.94758 104405.9231 93403.80132 98211.73037 92183.24574 93529.83055 101312.1263 109829.8069 96673.04526 79790.93697 96569.83037 95124.24664 98324.53764 86350.03208 91475.75785 79691.55562 103474.1776 106161.4604 90184.82755 allantoin 120.425536 82.09076604 95.47456296 137.0158167 121.746019 69.42266793 90.45262187 181.8380538 105.178742 134.5785184 55.43657119 46.65051824 84.26120579 45.52796041 31.46040123 85.5074744 66.16085784 67.76112918 95.01668142 52.86506055 53.21851922 68.82639647 53.54049664 45.25291842 45.15639177 42.52461118 40.59384011 58.49804965 65.57066207 64.04198595 52.44722823 50.89547237 56.49845509 68.67666105 52.360766 63.43307461 73.38910826 69.50587588 58.0362007 59.1971903 alpha-N-acetyl-glutamate 354.1056681 473.8483562 466.3037837 385.9103816 455.0934597 446.5707107 331.3695856 403.0106895 537.0899248 495.1793505 407.2113653 390.6664783 420.4871498 430.4071764 368.5109198 570.2542267 313.1422921 391.4765272 364.729522 462.8775535 613.3944043 560.9216064 643.3345868 543.1035237 489.5269043 511.3241511 574.7777464 498.9088029 531.7118328 567.835075 594.6130927 661.474907 720.4326175 601.5535779 516.8094691 829.189753 703.5562654 480.6997175 553.1308963 362.0767754 L-asparagine 3272.898916 3001.65167 2609.977133 3656.501504 3017.700518 2556.507098 2446.543306 1641.329888 2961.685241 1669.494104 4854.359602 2852.741093 2962.186748 2644.917199 3833.813743 3237.00322 2905.98452 2835.485715 2944.021588 4244.210662 2490.075163 2461.693607 3093.929118 2082.763682 2762.829804 1878.711104 1955.765982 3321.364827 4961.510794 3421.212106 3506.359423 2824.741745 4229.262877 3244.555694 3511.750361 3980.62074 3650.680203 4020.760725 3623.683363 2184.479386 L-aspartic acid 1878.884502 2114.015935 2276.2111 5410.040153 4211.509928 2758.034804 4327.915173 3283.45363 4356.832808 2570.781836 3599.037432 6065.145564 4100.314424 4645.440971 5653.352604 4593.254152 7636.296916 6369.478118 5013.736517 5789.41267 1330.152265 991.5075088 1436.726396 803.9766254 1439.390499 2081.612332 1841.026359 3639.928001 4944.953933 4984.93482 832.2822074 857.6937338 1879.832335 1375.942096 1259.924156 1526.105293 1648.671157 1831.69785 3409.512455 3239.429926 beta-glycerophosphate disodium salt hydrate 306.0572709 189.7992927 221.1782555 1540.032393 313.7594218 210.3384871 1524.266258 208.6755214 1825.858565 229.4805581 764.4540445 2816.795877 2467.824555 576.464331 1084.64893 1414.095482 886.0901671 1007.556665 1530.068756 2156.093748 2975.041077 4842.250422 4813.212767 584.6649423 492.3540501 3689.453972 527.9375268 3783.819738 2439.717362 1793.683026 6016.204861 6375.956964 6691.454998 5840.323546 6188.043961 9629.366122 2370.84774 5113.643653 4632.524726 1876.994225 nicotinamide adenine dinucleotide hydrate 6496.976664 5070.603313 7087.550135 7194.916383 7589.969086 9281.024112 7688.462639 8546.009369 7387.165361 9078.75775 8945.592299 10607.78381 9555.500505 9421.779424 9879.671419 10432.13707 9796.533211 11377.945 10106.4472 11039.00303 11215.56528 7281.788429 7506.117601 7715.674958 9660.806025 8381.418913 10731.8143 9197.644002 9861.258902 10390.75472 7099.316072 6614.925675 7867.93058 8262.042074 7393.982928 7944.501425 8035.708334 9375.201267 9151.842867 10409.39342 biotin 533.1473497 358.6202746 818.7139838 398.8698643 689.1584921 785.7960187 320.7767505 804.1141999 292.0777962 672.6590145 3673.6681 2791.955086 2759.364959 2446.559394 2740.716008 3278.562473 2689.676957 2307.368883 4062.570629 3262.120123 3353.266913 2277.693664 4645.546236 1856.786634 1376.115644 2300.262213 2616.125458 2636.112223 1258.35837 1763.079597 2323.33672 3101.885285 1391.644305 1706.870776 2623.1334 3016.428923 1498.180989 3290.329838 2007.549869 1888.315772 caffeic acid 370.6817232 333.3567315 471.1350385 223.1433654 525.0115851 580.1252832 183.1121093 496.3856787 409.7111116 475.9393828 540.3004476 319.5328793 310.6407537 184.6837446 438.5021226 430.0735325 403.5061885 271.790262 365.7228248 361.4669089 259.5600714 171.7922134 340.080041 163.481907 122.8522857 186.4523854 54.97580003 176.2026845 217.5785784 131.1077044 375.7382571 711.22289 274.2399155 276.7650283 377.5023357 378.6694338 218.6746306 638.3212667 626.9481328 249.8757947 cis-aconitic acid; LC-tDDA; CE10 1075.287602 1915.246296 1400.991106 821.9860157 1746.584107 2112.907546 763.5954186 1992.954436 976.6152279 1381.25661 1903.571981 1805.402018 1654.192702 1830.106065 2152.638591 1276.980469 1750.131396 1357.151358 1018.047094 1105.094525 3415.569782 4254.636179 4491.501688 2402.212386 3323.69346 2938.369147 2472.665798 4562.240648 3814.419213 3210.986519 3321.884622 2504.052017 2599.51277 1844.725781 2083.068667 2049.009157 2817.538271 2650.700602 3632.561976 2236.599417 citric acid 872.6423469 1225.932801 953.2417566 827.5113159 1165.393203 1402.613369 827.9227534 1256.42219 826.871097 896.1916349 1091.34283 1131.172521 904.8518526 1117.73837 1386.807886 810.1362206 1104.004147 868.5085474 727.717057 807.0878483 1854.66861 2097.207993 2187.407294 1448.054045 1998.707772 1297.480945 1478.228676 2495.586391 2067.218259 1889.207972 1651.612433 1172.052166 1269.294921 987.3722472 1111.245914 1082.216277 1411.282022 1300.385972 1800.129717 1318.031782 L-citrulline 5212.503473 2679.095766 3432.578006 2105.121767 4235.619075 2600.413754 1252.000481 2685.93559 2795.676336 2796.109949 80.78625009 29.73858704 69.37670178 13.00800013 46.88372759 38.80190602 50.50326759 41.80942015 24.0766282 36.77689759 19.31541043 13.59274439 11.09352511 21.78870335 33.08627212 12.32299747 16.74294115 9.871812628 18.17907696 13.3062182 70.54368911 158.5268696 129.2261279 145.6646435 45.23998937 100.9229102 79.79496879 75.75340112 88.28875831 147.4900639 decanedioic acid 2846.982086 2736.062392 4508.727566 2533.713639 2351.926704 3821.967725 2630.127511 3569.31003 2609.093103 3477.211597 10616.98471 6836.851568 9194.678423 5739.8393 8371.758511 11393.11273 10529.73693 7305.815109 7292.958814 7767.184822 6617.07496 7043.386423 6641.04076 6070.259727 4343.265786 6855.574585 5292.805787 11717.08724 4119.201636 4364.504764 13077.23744 7572.134494 9238.068765 20235.93777 12912.38668 17109.92092 13631.48845 16125.06371 15094.35382 16703.69928 2'-deoxyguanosine monohydrate 2471.824523 1648.313278 2145.082207 2140.33677 2111.585793 2160.543249 1318.503854 1780.588135 1672.52485 2244.668075 2947.243817 2059.2031 2961.373725 1914.119899 1698.881094 3233.807732 2775.918763 2829.292405 2381.536964 1841.10564 6005.292131 7248.363435 5156.586321 5586.775066 5348.250975 4988.847674 4603.779202 5355.755186 4867.326982 4924.84989 3712.116638 4145.493086 4582.620343 5657.890099 4819.996657 4470.359979 5744.427496 5851.595345 5730.542604 4954.906298 D-ornithine monohydrochloride 661.1954901 551.1411532 574.9595918 812.2280097 543.139339 540.5782206 724.6231641 595.7615549 725.4932382 515.4481049 754.3239426 769.428048 584.7189819 675.9026476 742.6583894 800.2070941 982.1041832 740.8426557 888.3751197 937.9896424 699.9260136 630.6203215 669.4291219 615.3099319 670.0326473 1113.913247 664.8714579 764.6871754 707.4375428 766.1324072 582.2842602 652.6967036 630.0287719 727.7912728 639.7938498 654.7906761 669.3036504 755.239943 699.8855053 641.9678529 D-phenylalanine-d5 6538.784526 7182.53297 6957.017521 6147.458367 6403.317723 6146.032617 6772.345509 6245.238671 6230.838855 6526.801752 7696.476946 7903.773874 8750.259076 8442.352987 8070.651453 7514.034474 8571.305748 8154.681293 7859.675734 8511.746474 8097.622518 8250.21353 8728.624393 8348.939947 7812.500854 7913.495827 8451.731036 7713.097903 8130.985206 8333.054577 8232.817812 8906.392169 8238.901469 8014.953338 7740.89123 8485.48984 7982.641694 8319.980425 8275.915927 8790.795469 ETHANOLAMINE PHOSPHATE 1689.374325 1031.930535 1023.248589 2598.514181 1205.719465 1157.563894 1987.908033 1135.802047 1933.398991 1501.4161 1305.2619 1369.386942 1643.437902 1591.10349 1621.457493 1788.563358 2456.020172 1903.468402 1663.997286 2075.988737 3687.590447 3400.128741 3299.545678 2261.603981 3365.32326 3234.923398 2726.312215 3598.577043 2729.417751 3520.591542 1603.40137 1125.139374 1848.158221 1847.831133 1490.797387 1787.710252 2851.948064 1639.563787 1922.049873 2204.905984 4-Hydroxy-3-methoxycinnamic acid 87.39977775 79.67788783 63.11363125 85.62046958 64.54601243 115.7438776 61.34836163 63.18033579 68.81189085 97.55439528 2120.49899 728.9807225 2297.376128 291.0545743 635.0955041 1458.702232 1204.339685 1356.280087 1882.52818 695.3447787 798.7664079 597.4537134 580.6513594 321.8341995 355.3572084 400.7327644 283.8682966 929.3246885 211.9424294 324.1042535 865.6626372 2180.558824 760.189926 2038.509548 1407.466117 1243.692225 1080.906151 1084.040694 769.059322 1665.049703 ferulic acid-d3 30397.72345 27054.2107 29372.99923 30568.85319 29945.5106 28944.8028 31028.69783 29570.28955 32109.93502 30761.3192 27895.72037 27245.27398 28165.07357 28193.37882 29267.58425 27501.30516 26974.09677 30079.48754 28615.94545 28287.72052 28248.0172 25724.05737 25430.5105 27396.27464 26872.65465 28338.60581 27949.53152 24228.16617 26504.13934 27489.55602 27435.91803 28783.83764 26886.61831 29357.04918 28082.46143 28883.90582 25928.23528 26675.99935 29881.89072 31672.18708 gamma-glutamylleucine 881.1305464 280.3342259 520.6841079 1049.70409 384.3148495 646.3767044 1021.863882 558.1112868 576.6258287 555.198094 1162.477971 718.9408072 936.3906986 847.1584299 868.8882001 1042.434024 831.43225 1082.084927 714.5745413 869.5519541 883.5400581 1058.301645 1025.098881 1063.494993 991.6299618 859.5535586 1371.594615 1147.189283 1206.033471 962.5360707 1115.524949 764.141991 1181.792626 1293.955994 1046.049569 2274.666892 1540.961053 754.9293335 1051.904572 1129.378884 gamma-glutamylmethionine 313.9412439 228.5061181 344.2488133 342.8028795 228.9133323 227.0855553 302.6047662 247.8267665 293.0305764 235.8669586 321.8260517 219.0785774 278.5775677 227.6205128 268.1431836 274.179132 219.3014747 288.3037163 255.3479338 198.0869828 256.7495899 245.2705953 360.6399994 272.9058584 300.0106487 379.2265365 325.788331 332.875013 328.174454 298.6454549 309.9490596 261.5022289 283.8118588 324.3340507 308.9912793 543.9929677 405.5435563 293.6858183 250.2596453 251.0556771 sodium gluconate 12076.2998 7932.284052 8547.504067 13724.35203 5927.342633 19247.49508 10293.37927 9898.498397 6848.437762 5875.629541 8459.937624 11580.3314 5337.390984 20971.44102 7513.295192 5449.638491 5872.039127 6558.009147 5351.891377 12565.30283 15681.33189 9379.055778 24125.48019 6074.914838 8898.496904 9860.228338 8244.979855 15643.69352 16768.75929 7695.157523 19263.95032 2777.302674 4715.859527 7812.061862 9710.443453 3512.029432 16814.81544 4976.87155 7555.995234 17113.06322 gluconolactone 465.8600485 360.4501857 508.6319528 487.5416719 429.1081353 578.9948593 411.1428163 529.149152 377.568699 407.1514115 1102.430416 1271.229033 837.6260141 2020.184254 1471.982928 926.1514235 1517.569618 1010.238362 1073.934316 1406.627289 1232.909422 1161.054696 1535.332728 755.9538882 1574.040638 1062.059353 628.0872915 994.8594228 1635.371432 1439.301391 1557.46323 1037.675657 950.6661979 682.6219167 1265.739714 770.438151 969.769585 822.8255926 1051.548763 1737.449626 D-glucuronic acid sodium salt monohydrate 686.4557776 475.613426 598.8371477 690.4212425 641.1705487 739.6298865 548.4620556 627.3794836 648.1330217 621.1022875 1203.174007 933.3941784 859.7203878 1089.063058 1251.65469 946.1327773 1280.961311 958.688091 932.0532568 943.9429418 1376.725416 1016.457169 1332.127775 1185.8687 1946.470875 1413.711664 1203.095196 980.4353249 1998.879017 1682.623957 1283.130175 985.3358357 1303.886854 1081.146849 1067.799108 1214.029055 1088.900513 1142.032748 1203.270307 1957.795202 glutaric acid 70.02325025 90.23128045 36.08631197 191.5014354 31.28080352 53.20498038 61.16695263 40.71984174 133.0768467 53.9659369 116.4134996 148.0365848 133.383588 53.04290186 144.2409403 236.7000012 177.75485 162.1452941 158.8787563 112.1924195 125.9870082 31.80472507 117.7070534 28.0933426 143.8038979 103.8116805 29.78502226 61.95795888 137.0409504 76.38665201 127.1695511 44.49548919 171.2529507 67.57384678 106.6642686 117.8821136 84.57292394 129.7219133 57.93272256 81.25006809 L-glutathione reduced 1410.602009 978.4007901 690.7706667 833.2258652 1661.088725 1746.036267 861.7535918 2426.633223 716.8542372 3770.858977 12890.46416 14135.70178 9075.114853 17510.93683 11044.50831 11941.16499 16112.95852 12730.63951 10963.96356 13207.85418 16851.74362 8659.999086 9834.943264 5184.212286 5390.354915 5250.394867 9295.691736 16189.77764 8610.94973 9342.295182 4778.202577 6119.731631 5434.350994 10993.66297 8271.626341 2104.596314 3663.794096 11964.95884 7463.947239 6200.748431 guanosine 2715.436237 2586.469908 3499.248413 3432.11933 2825.306594 3605.200992 1614.435393 2719.353799 2467.403537 3499.822257 15974.987 14373.88966 15829.71297 14063.13434 15317.6831 18144.17833 19662.13184 16904.33192 12067.04104 11028.39636 31045.99205 27254.18258 27546.66614 20955.47302 26712.77273 27007.18202 20481.44712 25674.01559 25920.44556 24564.45069 18304.11773 22421.89528 18756.78633 17114.04508 21117.04082 17678.53241 23611.7774 25384.15001 24965.17465 16288.6519 gluose 22221.96967 22680.15576 25956.75591 26314.76753 18019.12145 38425.05243 19104.95565 24604.19549 14074.64553 12509.85361 26977.32046 33295.97753 17770.69988 56936.77831 29189.69239 15296.60027 20248.26418 20169.02422 21984.6899 41348.50796 48201.71861 26171.48827 40781.19833 23278.67273 15691.55628 28712.03247 24779.32275 29429.04753 29627.86063 28244.49386 58242.40034 20908.64414 26883.23702 18291.84926 22541.42148 15929.54917 26384.5159 19063.64607 24815.83889 46225.45082 L-histidine 7842.722479 8081.840528 10293.02825 6528.044023 9308.422406 6366.194478 5993.170785 6137.939299 7087.635604 7026.00059 5110.712029 3542.005451 3937.863322 3418.060183 3437.667216 3681.252414 3534.008794 3767.891541 3493.81292 4299.827368 2886.954559 3067.852787 3133.273796 2740.226723 3120.587083 2785.802215 2991.14557 3272.939001 4261.543461 3496.825431 2929.099234 3986.220693 3666.09123 3633.34828 4274.342213 4144.416274 2875.30762 3438.321526 3126.720713 2709.589748 glycerylphosphorylethanolamine 6974.246735 4845.66991 6874.100293 5940.611688 4875.503828 5361.122595 6514.417701 6056.274346 5776.586309 5565.653427 4198.167877 5706.32191 5594.891533 4609.050446 5423.703181 5159.338878 5495.834056 6592.555738 5452.474672 5622.916842 5488.195323 7384.705649 6923.295758 4622.284558 4636.212676 7795.743549 6055.606131 7063.990309 5202.415063 5782.409931 5408.601 3386.961731 4186.076965 5790.747712 4722.979249 4880.526328 5726.581446 4443.689207 4373.717274 5789.743041 glutathione 154.8000443 145.649117 130.9897642 144.333261 181.4863337 204.8466772 107.8191549 250.0760543 129.7761907 375.2757702 1090.002381 902.7808126 693.0621764 1342.669979 884.2907546 874.7225427 1134.96203 866.4000822 812.0661388 961.5140138 1218.707371 704.3006389 700.500647 420.5378081 459.8824718 451.689148 782.7992652 1145.269101 706.3743788 700.0564476 410.3883914 538.926305 433.3225222 868.5986176 713.3357307 266.6473523 323.6686491 938.3483343 585.3801188 508.2776005 L-cystine 383.0526248 386.1923941 434.6313513 269.6302924 326.6810384 365.8308612 400.7148463 294.7624141 338.1474004 351.5145806 409.9841127 478.2750683 422.8575973 381.6525426 311.7290207 397.7068107 335.9245646 907.839441 594.0849875 486.996896 427.8117092 325.8502158 345.961384 467.6717402 501.0230999 543.0504538 513.9052583 235.768006 272.7258227 287.199656 483.689203 386.4155681 532.9459645 567.6854742 596.4962682 590.0577964 435.0924939 312.3959613 239.3632516 369.1642555 cis-4-hydroxycyclohexylacetic acid 2879.610871 5036.282809 5723.917278 1355.071034 5224.929687 8726.300517 781.6042986 7792.892675 1966.631119 6722.539343 5540.343654 4265.920743 5352.201671 4269.528641 5271.894962 6120.788775 7227.944915 4032.714902 2484.588047 6033.751434 4554.715684 6195.199363 8376.830614 5515.627316 3630.921415 3041.491464 3496.008398 6371.426762 5176.902831 4215.265822 4837.463442 6524.604635 4481.918194 6114.141818 4962.070685 6404.842372 6667.239821 6108.632202 7711.739942 4482.413526 phenylpropionylglycine 14014.59425 13481.25237 14912.15348 12186.34588 14193.43739 13800.83948 11923.93699 15377.80567 13959.13369 17989.58372 18416.46533 17680.16872 16115.79528 17065.91078 20202.02815 18774.14931 19364.37413 15591.50759 19777.77387 21016.77472 20238.35496 18967.55553 19034.75059 21630.98657 19911.15557 21677.59808 22296.59698 13862.03368 20559.03224 19497.46734 18803.84903 23260.17757 21773.77182 13691.57244 21524.20593 25172.06079 21283.85403 24216.57949 20748.10514 23226.12099 7-methylinosine 345.0568636 415.9839253 345.3341348 410.7196525 449.3904662 311.3028175 342.416279 357.7542453 350.0909951 349.2908716 292.7547168 170.6826714 316.6932934 443.8219177 161.6115857 290.3052594 201.5490502 220.5022315 296.6450596 245.8621763 83.10357251 75.86333228 136.9437721 250.5300832 71.8650661 134.7848396 141.9633306 92.92556506 81.68182453 47.18881454 87.10680875 121.9922299 71.2130664 143.4803601 201.1499835 82.30185218 180.5414372 182.3634358 198.7009463 102.6881151 3-oxododecanoic acid 8878.938802 7521.12952 10451.93723 5029.558186 8707.071163 14272.90165 5741.117041 12358.26927 6016.41858 11579.18422 14162.6559 17286.79705 14414.03023 17301.38898 14334.57942 20626.79581 17308.55957 15191.93314 8519.604724 14657.32371 16858.5614 14928.45791 21553.66901 25441.48312 16047.14043 14850.68026 15414.3641 20525.21396 23765.17303 16650.60309 13393.0547 19030.48078 13724.05821 14800.76454 16833.60615 21567.91309 19811.15946 25636.95627 19373.20697 18306.68758 L-beta-aspartyl-L-leucine 3069.273297 2414.644918 2109.902083 3223.186245 1809.433916 2971.507901 4111.640574 2051.743813 2616.569007 3012.607833 2578.43826 1697.656911 2029.379052 2042.110087 2105.322451 2488.651567 2149.163401 2550.947653 1910.427893 2121.000072 1628.778265 1906.57969 2344.538526 1829.281542 2142.612202 1671.748825 2224.64841 2274.39171 1857.750048 1723.944532 2505.662286 1675.222197 2758.104344 3188.716103 2360.445498 4159.875067 3355.133556 2129.563165 2304.293384 2324.729252 uridine 2',3'-cyclic phosphate 338.3248148 196.4648596 228.1046775 454.6401552 244.7849652 271.1414509 416.5933479 262.8796657 395.1765906 347.569033 257.6400716 270.8909871 338.210636 319.0949818 306.4274245 344.8466364 396.5720192 350.5502855 313.6920073 358.5272614 652.8831782 596.6753066 542.2507035 540.3858933 579.9481466 597.5878424 557.3541895 533.0469936 396.2395086 523.7874958 363.5351159 264.4832854 387.2177571 393.9681606 275.9631207 377.4108934 460.2439906 334.245574 324.9741329 419.5269408 lubiprostone 74.57772031 155.6204623 168.0208241 29.18432475 208.7986127 502.0700645 25.7067933 389.4215955 46.06143138 163.9726071 499.4224478 1049.321553 1874.393062 641.3237499 2090.650405 1660.869739 2300.711255 1231.783303 193.4661864 1420.34591 1985.941451 2126.652956 3435.758909 1526.923024 983.2711718 907.1164788 1005.808778 1849.993456 1588.649822 1382.410133 2003.260881 3029.216044 2238.343075 2428.233982 2071.858137 3143.018126 2753.397104 3086.143812 3563.077547 1921.110361 glycyl-phenylalanine 70459.44633 43770.85031 49634.17161 79359.69855 43649.09786 32893.09471 59567.46843 47520.39693 80571.71219 47390.13185 4336.443715 3251.46149 3784.218131 3138.730688 2558.246526 3910.302117 3155.068374 3309.152205 3233.297057 3135.285643 2720.918023 2959.664501 3816.295767 2956.370263 2802.828249 3195.616428 3504.588579 3723.76209 3737.404176 3115.994606 3916.702026 4014.369664 4303.286442 4528.812302 4369.698506 6144.393734 3791.032828 4013.638755 3668.414221 3949.844171 phenylalanylisoleucine 4116.262527 4502.248858 3329.392342 4152.971378 2920.439085 4169.330439 4411.297236 3022.037118 4107.44678 4846.628711 3120.543035 2687.565653 3134.780692 2630.719036 2946.597584 2874.712309 2688.271048 2577.252376 2576.315752 2766.069066 1943.118711 2187.701695 2314.830122 2291.60486 2290.904072 2016.621347 1963.89856 1163.988295 2780.101417 1819.308073 2281.867366 2403.83143 3161.113815 2217.720293 2925.635871 3922.292899 2418.919212 2487.504767 2470.473818 1904.643217 tyrosylhydroxyproline 4160.386749 1803.220571 2297.768438 5333.293416 2711.509096 2424.740065 5614.446717 2592.64216 3277.417458 3532.520855 1124.260916 653.8063163 845.4887658 632.8597798 753.3203436 906.8978145 641.4856011 972.3970637 786.3513059 1063.139071 605.4780181 750.8197522 726.3390338 743.9533882 695.4535554 673.5455917 872.7554271 753.1414021 765.3814565 693.7360557 1151.088742 669.7974837 905.0270886 1032.20274 887.1937625 1316.278047 1125.66187 712.4298055 827.2336202 889.5298537 gamma-glutamyltryptophan 1017.014848 470.6485861 1028.207064 1520.930038 688.4795639 332.158907 1022.432961 608.9280823 1097.327901 634.7690594 124.7509254 88.7519434 95.23358979 69.92130887 82.6139015 127.7359769 82.03328319 87.9626417 78.30767493 101.9428394 64.57437499 79.74719946 121.5929217 110.5758302 74.27942787 97.19917881 111.1448449 93.08346163 76.60524963 94.89701747 127.5171732 78.8925626 111.2710006 123.9116814 106.0048273 162.8184853 123.1400325 108.8947945 101.4987197 123.1912155 talaromycin A 209.7661331 432.282089 576.4247707 221.4885996 377.6504769 864.5565091 239.8092417 853.9694817 130.3095604 628.096077 1488.171693 954.0598595 1271.077021 1068.350893 1747.158854 1205.205106 1430.215456 1171.748553 602.6127475 1470.351179 2379.764774 1572.399888 2060.809609 1171.876403 2126.203847 1207.792694 1052.115818 2562.160513 2092.674441 1643.535064 2099.078466 2883.527754 1735.387487 1839.850739 3254.383304 3361.596733 3165.131501 3821.1362 3056.730476 3565.954248 N-(1-deoxy-1-fructosyl)tryptophan 1368.143832 422.4847167 421.6100908 5246.408078 781.2977667 431.9263429 2245.25402 751.85789 1973.233221 1063.198591 100.6051496 62.46463423 43.82007279 68.78931041 45.0301055 70.32172509 53.75774806 68.25167291 36.82266569 80.78354101 89.76455292 84.50348055 76.87942798 67.6836389 72.01157342 72.44551656 81.02783096 62.15329736 92.70115678 59.30158673 93.16765541 68.87390643 73.91751617 102.7178846 108.1638627 115.1384045 76.45727929 68.40058374 65.17350404 87.23567708 pelargonidin 3-rhamnoside 5-glucoside 230.265149 314.8205895 349.7797465 292.4773083 235.4163069 400.8504036 272.4379208 291.5805943 230.8136498 372.2288018 405.5908943 545.1177023 392.2247516 739.1558207 358.4510905 470.9985256 420.835534 440.9416468 446.0950205 614.4820331 369.3974976 297.9617842 362.212 282.185866 269.5310418 281.9786202 291.9175631 249.6748785 339.5463214 278.7119943 727.4666849 385.2026067 302.5146111 357.3031582 429.1048455 185.9493175 606.7099677 430.5859008 261.7985518 764.2139033 nepetariaside 13064.65497 15822.71994 18529.97382 9564.424173 21372.3046 24500.48938 9193.999088 25076.57675 8723.820408 16956.13684 10316.05744 8063.908679 8564.378786 6138.899736 8852.241671 10516.10197 11582.58321 7007.287548 3555.280986 11415.69882 3152.437386 3519.207265 4748.800709 3608.198386 2016.538696 2081.551617 2097.692931 4790.30068 4705.330118 2881.412916 6498.617248 7056.39731 4132.155267 7082.856378 6795.237989 7237.157648 6245.572172 10503.27089 10193.99813 6449.234398 2-cinnamoyl-1-galloyl-beta-D-glucopyranose 3554.706346 3237.34726 3034.455892 1716.733544 3295.203584 2646.666507 3402.68625 2489.756743 2513.258491 2891.15015 1479.354625 1186.362778 1115.521088 1145.798779 1121.896976 1328.243036 1314.430161 1370.540132 1115.29655 1501.770962 1461.36109 1120.657502 844.5192554 1060.992392 1545.459414 1321.334338 1812.384258 1344.158642 1435.212146 1109.989622 826.0676281 805.7474132 819.1197612 790.7068298 681.1388906 807.541053 977.2624185 1060.866708 1008.224361 1068.943424 4-O-alpha-D-galactopyranuronosyl-D-galacturonic acid 273.1382908 304.8882233 313.9795731 332.2157379 253.1314777 353.558125 299.889248 274.2419794 280.023292 265.0634014 459.5236311 363.6615215 401.3324366 386.8003764 395.4700182 426.8255881 456.1787029 405.0644 420.7528754 336.1519977 802.6124384 751.3090802 535.5733697 609.9738952 696.2488104 649.5611975 564.4080719 738.6717859 659.4220097 658.6239116 530.3714381 719.3602254 545.4712401 638.5686454 617.3644624 631.3625708 671.5304879 711.3839782 632.3482897 583.0288566 4-hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 51.83133597 39.89179613 52.92111399 43.125824 43.78628007 45.57019756 44.50798583 40.92844682 52.68367261 46.76045594 896.2177753 279.6013465 910.4864613 132.6701785 148.2550549 324.541462 466.0429525 334.5998884 476.493111 238.8239514 351.1364519 268.8061377 340.6490106 184.5967845 241.2907978 188.4536603 156.7420697 497.8941597 111.7364696 121.8268152 324.3087081 481.1434938 200.7781706 548.9473533 603.9699948 536.6553989 575.3903426 491.4735171 193.3049325 457.2314264 N-acetyldopamine 23592.15062 24440.76981 22983.42675 24051.98322 27784.84671 21894.74824 22310.10462 23938.35908 24102.87297 23279.53878 14090.39948 8698.054372 18768.78708 25220.77684 7977.576026 12680.48905 8998.710244 9520.141551 16941.94986 12259.31815 3954.409593 2738.096597 5927.416601 13845.63903 2807.812172 5943.969652 7541.955238 3121.488475 3011.438244 2202.698331 4160.943969 4749.027206 2922.960975 4646.553439 10305.49279 1884.693824 7452.587151 7763.692257 12589.20436 6273.086708 2-ethylsuberic acid 413.7017226 606.3400238 692.9494269 112.5121769 840.8470873 2569.196234 125.2068741 1308.43334 174.5634299 1004.839733 28732.85041 29864.78202 26076.17293 30657.36956 27307.55392 29280.25931 44395.06738 26219.7572 28100.70102 30299.54594 21571.20386 16848.92797 21079.33888 18090.16865 19685.78055 21889.89994 12163.80133 25854.08348 10978.04759 10638.48595 16776.58564 20825.00779 18855.93847 14265.16864 18047.24211 21961.72399 19077.30462 18540.60892 16192.65944 15341.13091 indole-3-acetic-acid-O-glucuronide 228.8973049 256.3227623 219.7895204 273.962174 234.0535082 307.231809 230.7120225 217.6917331 295.3745099 238.3538192 326.0379775 307.9238533 376.3332075 307.657065 276.5453823 334.5603022 294.1124062 343.881008 267.3249842 314.0310402 339.1800964 368.8682136 365.1064536 327.8664243 361.0429691 329.7320214 355.920614 355.5097218 351.1678062 349.6046392 324.5716534 321.2497417 320.6156462 349.8791336 314.3141696 327.4135145 380.3485024 297.8835232 383.5230064 326.3968514 1-stearoylglycerophosphoserine 2651.461923 545.0685047 681.6110732 918.4422864 8665.379043 815.5540193 11765.84825 974.449904 1110.439598 4614.046334 701.4402587 648.3039878 618.3023541 768.6989635 641.4253653 712.9897981 723.2314176 790.3066745 672.0496682 644.1921967 1372.085538 760.2156595 725.626647 751.2993129 824.894969 805.1317571 693.3051669 647.3855575 692.6182982 3144.732196 738.164651 843.680333 704.7640412 646.9719195 649.5989561 700.8601303 864.3236277 674.3701518 729.2931104 694.409528 PS(15:0/22:0) 1617.933558 116.4670266 649.7690431 1488.770906 1899.209008 1749.445527 855.8173273 1092.955119 4125.814132 1568.466958 882.5712957 265.7069018 770.6472593 658.0322111 603.9294213 1408.930407 952.1308855 1065.2271 648.783769 744.9249601 53.46536603 429.6834789 293.2445385 143.3062937 456.6779669 198.760061 403.7012168 489.1494422 677.0498908 396.2803526 144.488932 131.971792 234.5831329 255.9731332 103.8926025 146.8968908 317.5719445 200.8978903 222.4184167 216.9070513 PS(24:1(15Z)/15:0) 3493.401854 221.3224997 1327.613445 2705.530026 4114.429956 3804.758641 1485.273901 2249.847853 7435.566336 3481.512792 1923.684279 502.042392 1469.485112 1028.585512 1143.742063 3057.327654 1982.553005 2011.667571 962.018647 1598.926334 129.4485478 819.696007 602.1084714 282.859395 1188.947756 384.4828735 854.3602263 1298.405719 1588.321836 840.4862169 281.6551008 232.002712 449.6493574 569.8783395 189.6448575 288.4751259 669.9350939 371.9060591 508.4478872 374.0384157 glycerophosphoglycerol 6696.228284 4717.512473 6554.037856 5950.429807 5737.458475 5130.724172 5653.253124 6113.34029 6936.008508 6337.249637 4693.685923 4462.43507 4263.01497 3031.26853 4375.58822 5122.333915 4534.902621 4188.337851 4426.58529 4314.573526 6339.517254 8485.34227 5842.518057 4425.792474 6519.458753 6364.62818 5469.567456 7822.22002 6667.651907 7016.735631 4569.589973 4292.645329 4236.965037 4901.832205 4327.590785 6052.460886 4309.568699 3647.995862 4453.4303 5001.434734 3-hydroxy-2-oxoindole 137.0729364 117.3775015 128.9526934 253.5823369 137.306685 127.4200563 230.1731645 173.5670696 202.3945979 123.8989371 94.00207444 64.61144282 112.22392 92.3904586 36.0739083 82.63706937 71.49936393 82.30415081 143.2289252 65.23439979 62.20257842 61.3611982 84.26316041 127.875631 86.88470841 100.6949522 73.46778377 84.29919224 45.02571684 64.26959139 89.25232728 77.91916004 78.38114513 87.94297701 109.1581013 58.1191496 97.68495614 114.3486942 86.203987 76.12939374 HMDB0242754 1963.707433 2209.666909 1820.819699 1041.059159 2866.058363 1956.448568 2323.654978 2586.493101 2286.702612 1913.074582 597.323249 452.5995154 644.2961084 678.2169643 317.0719803 726.2386288 735.7619258 527.248214 917.2284225 1025.217145 95.65163421 72.2206941 156.7512332 76.94845207 73.34716702 86.15623533 94.37455544 57.89585716 60.45635328 68.53552637 61.47875328 66.16014691 83.63793387 63.93042532 77.91496324 85.84803829 57.54179338 78.46166092 70.99925014 100.5308401 1-heneicosanoyl-glycero-3-phosphoserine 38400.85839 7165.49241 9558.296313 12497.71213 102716.2195 10637.34319 152222.9927 14491.04374 16239.67107 58746.18097 9824.625971 10423.79754 7857.274255 11519.19563 8003.408334 10942.85792 9099.727791 13618.43143 10699.24332 10690.2711 26111.3755 13927.60699 12592.51719 12284.47888 12051.1277 11612.31358 11043.19659 11191.668 11224.28031 50161.82237 14221.00223 16295.45737 11571.52752 10344.70076 10311.30785 11519.77897 14661.10236 12875.91109 11016.9649 12779.17209 2',5'-dideoxyadenosine 272.5127273 266.2315541 208.8187564 115.2215993 694.3546482 627.2113582 102.9303254 606.3868983 156.4404236 600.4618876 899.9298115 341.1784477 126.5493127 45.98938783 359.4210437 288.0937084 351.8562181 307.4523557 110.2490079 222.4540791 226.7130694 715.7401948 151.082762 904.2339812 268.0285224 582.2597499 870.4679691 63.4564174 560.3487807 448.359678 1257.723431 1425.325937 890.7165455 1271.65202 931.6089713 2520.087784 1018.671735 272.1132324 462.8262491 1213.626045 D-glucosamine-6-phosphate 521.3311324 465.4056537 563.6571311 480.326498 488.3779634 568.1946244 534.5553613 602.9454473 505.4531307 582.8132728 831.2647279 934.3616753 931.44801 903.1766149 827.423199 646.1515561 1034.428141 1046.244495 868.6045751 936.8730232 1128.981273 1080.949516 1156.26785 1206.268824 1206.882729 1100.455021 1537.245734 1022.827277 1356.555006 1292.488297 715.0592507 778.2256438 848.5474201 1006.724309 747.971851 1035.53426 688.0378042 969.1813714 941.09199 1014.668866 N-desmethyl topotecan 656.1317603 442.1243817 495.1909749 888.1340414 565.3089976 512.3927853 748.7980292 521.2144384 778.4703749 616.6871123 372.580382 387.7647994 394.4933111 372.194365 284.2051017 336.4118578 370.9080142 342.8549219 316.225429 370.7091778 400.9046847 514.7002301 430.1554172 413.8095783 422.8652445 470.0388947 350.0142399 372.1132088 324.2589759 304.4647507 539.2884641 504.9134572 435.8299651 487.5585034 520.2039776 454.2865649 526.0011772 454.9676538 399.0676223 392.3646019 SM(d19:0/18:1(12Z)-2OH(9,10)) 1001.282759 61.25627628 404.7684726 686.0661823 1101.508567 930.0332971 474.4600448 671.314104 2187.357087 878.8476131 618.7898553 206.3003851 451.0883329 426.5483227 413.6273373 803.3736458 727.9982672 703.7435859 350.7410368 437.5861669 111.4556578 306.7675698 181.0786373 150.1780568 332.3308932 113.4047152 312.1509913 315.4762249 494.6847611 350.4441101 91.20061811 70.69552325 157.1977819 126.3104558 59.79133826 80.31769291 266.676492 123.6169469 178.5068163 202.7111653 2-aminoadipic acid 770.2801662 875.1895372 820.4691426 833.2116795 1015.742739 1054.222304 809.9309475 857.2235153 725.6181693 660.7453183 1325.998492 1423.062236 1295.417164 1419.751512 1445.548867 1335.722661 1284.667856 1349.816102 1409.62525 1267.34593 1354.065219 1413.574292 1385.54435 1622.984318 1418.338445 1547.062357 1272.155159 1188.211894 1377.403537 1459.272384 1435.833639 1458.441481 1491.171812 1200.620088 1297.978914 1202.300726 1272.116203 1266.316892 1476.370493 1257.098273 4-hydroxybenzoyl glucose 19716.22269 17875.81416 24745.24043 15326.24167 30496.78231 29774.64699 14992.27428 24953.7251 24462.72937 23923.09302 24837.13652 14673.05062 11750.5505 7608.430586 20313.09506 18549.67137 17586.33822 10381.28131 14246.23323 16251.08472 10035.19562 6833.015174 15381.99773 5654.991212 6601.67866 7698.866331 1802.153219 7819.037561 9679.767581 5425.480653 14666.07542 30532.48505 11915.56042 10020.506 16403.48866 16209.96709 9388.310179 27691.28935 28995.62938 11252.88109 methyl p-hydroxybenzoate 312.7186212 367.7981937 553.0681361 244.5961846 539.5696773 1075.482521 274.6567936 543.5164094 416.9917253 590.9086532 12060.01368 4482.430756 14936.95285 2951.333747 3773.925284 7920.595054 6144.983205 3777.078098 8227.797718 3092.596296 17215.68437 9039.985601 10654.16867 6594.485866 5071.391623 7875.113421 7127.441184 13960.60956 4294.332998 9591.91465 11787.91217 3962.956158 7414.000375 18040.00298 10643.86852 12938.91535 11928.46979 25431.68078 5054.814377 11125.84667 homogentisic acid 201.2552991 297.9474977 198.8796491 112.7714754 244.9098208 315.3709575 152.3249026 409.031674 184.0473806 244.1115651 1131.913133 1211.698777 1226.212178 1406.956415 716.5597352 1529.065834 1866.292245 940.0304353 1135.445822 2121.135457 397.2179027 485.2518118 1283.164161 565.3697969 416.2461371 698.8533846 650.2270244 830.0625918 385.349133 216.3609347 206.4169345 356.1895595 275.5282555 350.2614383 308.9779097 471.6242842 414.1066745 522.0695833 431.6147479 444.9202068 homovanillic acid 51.33063024 65.46284857 99.32182532 53.38220549 85.15620814 144.9342248 61.10267416 113.2601721 55.31530347 89.99691534 621.9383679 346.87294 531.9977282 248.6338966 287.0697352 503.2984236 370.6725312 300.2789748 314.1789325 339.2741694 148.2679858 133.2899296 211.8033479 139.8082614 96.79564302 107.1187693 118.2592661 127.533388 101.203724 57.47350458 191.7654327 298.9671096 210.9081604 329.8911807 269.9776942 209.7113124 290.0994772 382.2138565 271.6226917 535.042635 indole-3-carboxaldehyde 178.8032516 249.3469958 200.7996551 140.3467756 209.8274221 112.7231518 92.10586138 148.0313432 201.8009912 168.9626185 42.04708754 43.18992606 37.92968927 40.00940521 37.92894292 44.58302821 40.48048359 45.16035925 46.23227491 42.50871898 40.05158281 30.31289814 39.81508494 37.72153406 40.09872152 36.54156991 40.39385327 48.09511022 46.2493731 41.59178961 38.27810069 38.85878192 43.31723209 52.54060045 56.23466949 70.51869036 55.66242088 52.48783544 37.83692213 47.6219601 inosine 9741.125533 11390.3204 10488.7984 14015.06658 9306.14938 12168.64993 6898.861932 9600.250021 10141.34804 13378.34798 45165.52225 32250.58026 54006.89595 43695.43925 44279.94145 46176.97495 48182.98108 42005.01893 27623.67079 28589.99382 46892.14853 38520.98441 69441.68212 24948.5746 30763.12634 28873.88642 24125.39646 23784.52302 33237.5964 22972.04136 25798.33203 27882.28364 35005.69893 18663.8744 21495.24901 18996.06692 21456.12176 28066.42402 22006.9975 20900.35215 DL-isocitric acid trisodium salt hydrate 4935.781708 3266.272891 4150.182969 3861.892705 3645.864071 5127.657809 4401.451919 4130.140072 3439.013436 4470.712876 4437.521189 3940.828458 4252.252816 4596.835584 4049.653185 4585.354386 4545.11521 4997.775627 4002.509397 4655.822037 4031.201111 2711.737273 2694.831291 3654.431294 3258.657066 2745.712789 4372.544116 3366.878358 3769.034417 4015.668452 3109.820509 2728.200938 3177.664024 4349.930586 3227.262506 3733.786635 4474.504776 3377.189322 4082.446925 4489.191612 isoleucine 19845.90134 14276.12294 14583.93798 26503.85113 13983.92313 13613.46038 14681.64122 11361.77289 22623.22688 13583.06676 15606.69485 12055.70366 10427.29883 11118.61312 10939.44501 12785.86317 12872.47585 11792.06379 9501.513436 13778.40711 13057.99653 12969.2103 14436.13236 10716.46221 13762.56709 9225.45074 13159.35178 13323.36099 20310.65352 14804.22033 9422.811358 9700.600671 12477.60763 12075.49607 11883.66847 17748.74876 12519.52164 11313.19343 13147.54634 8846.992339 isoxanthopterin 1593.792021 2653.446164 1686.404545 1401.68668 2310.208047 3385.437755 1010.638816 2004.825625 1314.614359 3207.247734 3268.961452 1818.918952 471.0721694 337.9971691 1172.921596 1544.65569 1547.340803 1579.146151 718.2338432 1249.160033 1116.459254 3703.426885 1040.663738 2864.663435 770.3953647 2147.143342 2402.381871 2020.625465 2258.24318 1318.382462 3661.675124 4538.865732 2307.056357 4425.005684 4812.172798 4698.504395 2258.122006 831.5108356 3378.190957 2986.411993 kynurenic acid; LC-tDDA; CE20 180.0936314 226.2981808 1498.168928 123.6930571 899.7492239 110.8437809 130.6793302 1053.071475 186.7594806 1319.54696 50.20577269 47.95407334 70.15467857 60.41618018 46.42293681 47.00903866 48.68568769 106.8396251 98.44700264 54.76146467 46.93930597 75.79496849 55.32316099 55.23841343 31.87571388 55.41084453 52.69085863 53.34376748 53.35134455 54.08149743 40.11906691 54.823781 49.25630835 51.07283895 37.52003082 63.67222946 63.5039379 30.87907978 75.34316145 50.13399795 linolenic acid 327.913739 227.0511137 242.0171025 274.3778945 395.8554952 346.393753 721.0969291 280.2770973 522.2578242 490.7367298 296.277721 458.5763541 286.8741306 612.6764193 318.809892 423.7393189 296.0264485 366.1699443 478.9961614 400.7722061 7566.385134 767.8964711 383.8388335 676.4155594 305.8617417 355.5729349 665.1169586 320.2169949 290.5943683 774.2871526 832.7292289 718.3413689 529.2706738 413.7149291 618.9511367 411.3646494 871.4490056 460.2081508 523.773713 1379.958461 L-methionine sulfone 1423.693216 1431.875696 1270.172001 1800.907947 1513.562908 1048.051815 1628.569995 1158.024303 2142.652429 1655.921209 64.95329704 66.40964233 78.54233807 56.3982184 116.9394558 87.27394089 58.53590358 69.30138926 93.10228382 62.02610036 64.87276369 48.07577072 44.81488615 90.09881733 100.9322846 58.66223894 72.74058603 42.81029245 77.06343418 72.14763223 55.43948844 76.80635472 81.63482782 97.61740151 114.7274577 111.0719199 41.87022502 46.14543395 76.48499334 57.53814154 methionine-methyl-D3 4839.310155 6667.261706 5308.510246 5702.981608 6332.603665 5472.10309 5280.141303 5658.548366 5718.719949 5336.435235 6375.070176 5364.985727 5059.930508 5972.060862 6343.547143 6173.067759 5750.331711 5813.652098 5977.252121 5941.458363 5693.693289 6015.876374 6007.768529 6352.273391 6307.171961 6128.074243 5824.893195 6163.543605 6482.019855 6026.292909 5623.983862 5711.249316 6230.20264 5611.710101 5601.340089 5866.575434 6289.529044 5576.009173 6677.470451 5746.472331 methioninesulfoxide 23013.25804 26670.82083 22765.13143 21264.30424 24237.42293 17966.87199 20406.38501 22712.04806 22903.81704 21477.80676 9097.649913 10048.16854 10811.24897 7968.180281 7512.470597 12115.10392 8081.97588 10355.56733 9365.474784 9932.606193 4114.032779 3692.260209 4363.479883 3420.339677 4400.049593 4088.61829 2376.344806 3742.621404 5525.373263 2953.630677 5804.479969 5720.458965 5332.444613 5661.132646 4846.1065 7020.480294 4712.312615 4045.61703 9587.960153 3893.546626 N1-methylguanosine; LC-tDDA; CE30 2327.67415 3212.365371 3887.847787 2404.146871 2910.382263 3251.102579 1658.285219 3053.289094 1374.267031 2803.259438 2592.580781 2668.788277 2633.978118 2685.537539 2594.934178 2661.698221 2786.991784 2644.464462 2902.9017 1982.891171 3355.162264 3310.175563 2792.297583 2383.733849 2871.80574 2966.347899 2493.241976 3407.128705 2346.753419 2638.401557 1801.307864 2574.774587 2251.485856 2276.271377 2673.582381 2536.166275 3032.997623 3572.689458 2741.371157 2377.607516 N2,N2-dimethylguanosine 1050.946004 1152.207084 1254.404579 1086.319294 1100.143536 1010.694423 1083.330952 1329.171742 1081.935963 1189.540631 1222.191756 942.3087588 1250.162228 955.4128682 978.4396174 1486.917196 1480.707212 1085.291345 747.8755973 969.7045676 2168.617235 2038.396178 2490.45444 1700.911972 1945.324522 1326.596369 1010.591377 2109.786186 1437.302594 1219.656084 1076.505229 1458.907212 1286.010004 1627.810507 1671.412299 1457.377077 1570.781625 2179.994906 1411.816127 1681.46347 N6-acetyl-lysine; LC-tDDA; CE20 945.9258647 664.281967 507.2712268 1659.540538 721.3159951 576.5234441 1388.05256 661.0956882 1295.821387 903.1103275 283.7703299 209.8745753 253.7499516 191.65561 209.8210113 283.9497011 248.2038344 270.9848557 201.2218852 257.3267505 314.7040945 453.5275185 338.3035825 296.1484844 315.2070717 355.7410992 321.5168914 318.9282861 329.4967354 307.9367463 287.9952456 267.8235333 435.3169702 462.1279779 309.7142274 447.3076876 422.9091561 357.4622351 315.3311144 401.9362069 N-acetyl-L-aspartic acid 168.1192635 107.7542728 129.9280548 152.4732472 146.2894702 138.581933 153.6534691 146.8712815 141.5219851 162.6380649 240.160376 248.4528225 211.3513182 217.8942225 213.4092681 236.8192648 255.7634118 211.2276021 209.4046198 247.5658666 274.3866885 186.5288464 241.377077 269.6361758 254.1234032 193.8139227 269.8696575 202.861137 253.202876 264.9571953 187.5487633 213.3695398 240.7289327 247.0436436 211.6466544 228.9367691 222.9707317 238.0852875 272.8022889 272.8297514 N-acetyl-DL-glutamic acid 8096.289793 5482.596573 6272.207349 7994.843384 7072.928406 8081.757504 8559.642077 7682.641206 8503.928247 8026.364118 11002.83377 9729.619569 11142.09103 10168.93382 9400.328568 10774.62156 10858.58088 8854.227968 7817.51165 9626.578141 6977.046819 5547.026983 7551.422326 8486.951732 8451.133035 7332.658246 8659.080949 7999.950142 8400.527426 8104.662737 8843.882991 8945.616873 9472.317816 10541.02303 9131.64473 11424.51941 11317.59108 9803.142148 11338.69444 9601.056302 N-acetyl-histamine; LC-tDDA; CE20 14.51847744 13.79536852 14.19910129 13.08284362 13.18352208 16.64555556 11.10221494 11.5419942 14.41842588 9.221988361 40.89621034 13.45608216 34.56990081 56.42761737 68.32339521 31.25134028 45.70759099 27.63133646 61.01371412 50.44384939 173.4665909 439.7474891 190.8295359 198.0869325 103.4145161 388.3234892 205.5361391 120.659334 174.9880016 225.051545 86.29667241 135.999427 155.8583861 201.880322 119.8419382 156.6934838 369.0035156 122.437004 211.8993789 226.9831862 NAD 869.9901789 858.3397388 1029.305139 1107.660556 1287.55557 1329.824321 1212.311901 1244.824443 1083.413928 1210.837276 1428.351535 1616.218849 1388.485815 1530.753067 1499.515294 1744.831283 1541.370064 1671.737523 1533.300041 1575.658301 1556.216732 1160.023695 1168.653013 1214.943707 1522.179981 1269.151452 1492.286683 1434.497883 1557.191412 1394.339296 1175.40894 1084.021658 1374.900538 1227.223104 1121.021305 1248.44132 1246.382092 1413.84762 1556.409699 1439.208209 N-acetyl-L-lysine 1217.854722 1145.353029 863.3754498 1695.97989 1059.596731 909.2798611 1617.921036 1065.079925 1732.401701 1218.72399 392.5588126 347.6898792 379.1418297 295.2076233 330.8272976 452.3117732 402.5365887 407.3295911 353.3700532 397.4625066 581.5981062 692.3058722 590.8971307 497.7385462 554.4575026 545.2017322 472.3087208 598.7671479 474.5361016 535.70199 576.2442103 386.4908142 677.993734 609.0030214 516.0990862 594.428899 645.8976963 526.6876325 514.7212318 625.0437642 N-methyl-L-glutamic acid 170.03685 269.195211 136.0078251 157.5814421 137.5862304 255.1554106 146.0878323 119.9088988 288.5868277 134.1766524 751.0902904 672.0356753 689.4050151 123.9184941 853.1150447 791.0866461 721.8714829 755.8776374 755.5077301 199.7020061 948.0810885 213.330786 932.4768153 214.0583395 1390.560133 866.3672305 214.202004 204.538458 1378.368198 266.0500405 643.1989594 125.0199823 1043.168014 568.2702723 665.2578348 178.1378145 104.8835021 846.6577441 129.0983295 329.4719306 12-hydroxydodecanoic acid 2387.823747 2304.962478 3870.343945 2213.52951 2141.118651 3924.517224 2496.621295 3935.770798 2234.859067 3585.968338 2439.023436 2423.448627 2419.556863 2434.15367 2411.252868 3040.732222 2529.339764 2443.674741 1486.734871 2364.205128 2748.871913 2621.428375 3074.157069 3698.785461 2508.993961 2307.30956 2433.831466 3011.143383 3962.073195 2760.174611 2748.659821 3441.826333 2511.909535 3378.434172 3009.288329 4251.026314 3840.547392 5250.341847 4272.441739 3521.299992 orotic acid monohydrate 62.82945567 42.95204985 38.77423262 55.41903749 56.16318147 67.22646173 52.21102828 52.58943066 45.49145501 42.74520962 697.7714445 434.9452433 390.649778 410.8411757 352.5262649 360.9801795 769.7598023 436.0942504 720.7675052 482.1266075 371.4589113 463.7825771 255.0278411 381.5244973 321.2568574 347.6649794 252.4470604 399.9925847 537.6459485 311.6923439 360.463638 404.7747296 424.1680389 270.5596926 336.6310567 314.4232792 471.8271375 290.0636265 396.3588896 312.249626 (R)-(+)-2-pyrrolidone-5-carboxylic acid 5683.004061 6279.566308 4900.255073 6633.716388 5780.470143 5834.838323 5414.566422 5322.574959 5598.776321 4728.019098 5425.068988 6809.668599 5135.024117 4603.91277 4911.499285 6243.982354 5338.704187 5210.940891 5076.405956 6523.639743 6177.264286 6931.723988 6304.251829 6603.751615 7315.968212 5606.988127 7239.459626 9057.35175 9493.516952 6928.978141 6786.679606 6179.75553 6802.614637 6070.22473 5855.476838 7147.567975 7423.340811 5830.995927 8046.459968 5137.115154 pantothenic acid 11019.95981 6794.168119 7824.681074 11883.12215 8576.751499 10757.62387 12325.01231 8563.710536 13731.2939 12280.18606 5658.685527 4401.28364 4696.592794 4678.384416 3992.010156 5125.725387 5748.465126 4424.615406 4132.738986 3967.022613 4709.639193 6308.196495 5701.419042 4014.178026 1969.437443 5471.444474 6787.347663 5632.343887 3335.390272 4200.246722 4133.12555 3837.306282 2707.497539 4243.705808 5914.840159 11239.51466 4226.588466 5009.702702 2594.473122 5487.157008 p-coumaraldehyde 41.77162688 76.207188 134.0735094 24.55655466 103.6695164 271.6202543 22.00188334 200.2421658 28.2896917 84.48529404 295.3479088 544.9030342 188.9724442 648.9300432 469.8780768 710.4262244 1040.552321 357.0613271 289.9010062 494.7602675 66.87452824 66.3283004 161.9672802 128.9626371 53.99386099 45.17235775 23.22504583 129.2234953 75.11735352 26.38674367 79.540019 131.8187981 73.07231788 115.900389 120.2123503 126.4521999 162.8790852 162.9173427 185.2480799 134.4374773 p-coumaryl alcohol 58.84101102 182.9372925 554.4067913 20.52562661 229.986464 687.1122164 20.54132328 502.0080302 47.31636853 353.2938459 993.4715573 1083.064033 849.6209603 1395.504162 451.2531068 1655.841832 1776.381265 978.5972405 985.2428969 836.4858212 295.2252289 358.8645186 610.0183446 514.4773354 300.3402644 300.5386579 172.6613619 761.9158135 411.8649576 170.2149629 432.1149574 493.5160694 334.5981217 833.6270764 649.9642359 715.5187378 898.7423822 849.7829915 1086.885778 431.7890938 PE 18:0_22:6;4O 2280.595062 507.976088 1229.701726 1844.342632 2711.537859 2030.514895 1110.319015 1413.376276 4163.724302 1823.639297 741.7424065 472.0504473 1040.417474 1014.318267 773.9692793 829.4466154 830.4856161 841.7903543 600.5894129 777.9802191 351.3691911 604.518466 440.0606803 606.5170264 588.1456879 905.3045547 450.8770612 537.6434404 728.0802828 497.5232764 584.0857396 755.7305151 408.9200356 487.766997 462.4153964 414.3362481 425.6764419 459.6127601 437.5280214 494.5352177 phenylalanine 47540.74361 26297.14671 26320.4178 62568.97384 33934.86424 27552.39214 47428.96354 34706.07979 48630.48621 41996.59259 12851.67558 7458.039276 9891.443475 8756.800335 8536.546092 9431.344494 8522.731921 9517.554736 9305.168267 11236.9029 7390.405571 9719.240516 9969.090891 7639.182388 7802.205386 9065.457517 10159.51836 10848.65218 10728.71958 8674.947803 10029.289 7774.696009 10757.14865 13642.08533 11035.57828 13955.6115 11086.98189 9243.53809 8710.567909 8566.877972 pipecolic acid 376.5306977 366.4544958 171.999651 398.2858038 328.7206363 205.3566373 277.702442 253.1886009 476.0266752 315.8915546 434.7214808 730.2770212 379.4095015 451.3415188 675.6096894 698.2511479 486.6501586 602.7219635 717.0202021 457.4453631 465.7839391 319.3879409 398.6635484 349.154022 387.3072572 405.340061 159.6642077 341.3041922 493.9162273 446.7577216 186.3308819 347.9173897 430.441647 333.1569149 353.5548075 277.0144912 522.0981326 446.1983462 353.9357285 142.9605391 pyridoxamine dihydrochloride 246.364377 178.7577754 192.4749238 261.3008585 234.3838264 114.3333038 298.7880514 142.0032663 250.3337809 176.2364991 116.5793842 125.0621266 147.8487132 65.07499329 102.8574185 194.6282631 176.2708185 157.1538182 105.8786823 87.33648727 151.9616663 158.2800189 158.5882605 212.3221498 266.2458234 160.9074329 150.1876307 243.6763877 183.4797202 160.7569182 183.8587875 245.3352181 138.8428593 288.8300778 228.531993 123.8657431 448.0183601 309.863168 163.2377016 84.96400425 salicylic Acid 612.5614894 498.9824937 454.4420818 814.328217 927.0791964 575.1063216 979.1217328 628.8868284 823.0164589 645.3502141 134.7158814 102.2172176 82.98003563 67.43605213 129.6751774 112.8006427 120.3874079 89.67030055 109.0174484 100.917189 62.71965263 52.07733478 75.44133114 42.32323659 54.76080099 59.62810963 35.22105125 83.32173668 73.31061287 53.87690951 81.81895775 79.22313042 77.67380084 73.30935215 93.74214059 81.07252572 71.06249956 87.78910248 88.33184483 66.20580054 suberic acid 591.377688 1345.9666 1119.931896 302.0044433 1502.509259 1949.111602 286.815307 1315.788204 305.8033447 960.5898907 14360.91415 18276.0685 35238.21476 11566.97342 58263.69615 40325.20603 47091.6202 18799.54917 14239.15107 26658.7269 40082.20054 38967.07216 53231.71387 25572.76981 20645.25744 25169.34501 20359.49113 38407.93747 27492.6172 27450.90297 39218.2477 48576.01881 45297.12346 37786.5015 39412.79352 46774.05466 50738.61494 53630.68281 69521.85952 48707.35953 taurine 40738.78319 69163.45275 51551.05982 51430.25264 59871.45151 45685.5792 34554.89541 45575.75565 43987.6765 45933.93685 41008.97978 47288.87371 34396.73254 40146.63215 44822.71732 27135.28625 47590.07927 40731.39008 41779.64994 52918.00233 52077.37589 51519.97939 54984.14442 43119.96746 40655.57967 41297.45149 48735.92951 68096.9714 61447.7626 62006.07885 45598.04454 44725.60518 53044.46642 38201.95792 42291.68757 44706.40006 57967.90068 45032.13081 55260.1138 42374.69326 thymidine 313.4394415 229.4850756 226.8681339 542.8498129 210.2913182 323.1199195 514.5457531 307.1297796 374.5119549 204.7193242 2165.132983 875.8798848 1900.251206 698.0444614 1176.129225 2299.806557 2414.203111 1972.095341 701.6761396 702.4928308 2014.954584 2008.816605 2810.202108 895.6100771 1162.33427 862.6900421 651.718174 1053.850227 1364.321253 882.2963956 818.7013875 1290.202936 1863.665279 651.3882215 1170.621197 921.0733683 1484.923582 1512.228635 1474.009065 1775.712568 thymidine-5'-monophosphate 1805.269977 439.0556415 363.2703315 8577.099556 517.5396322 582.4557442 9786.98139 852.5575012 3519.934357 721.3244052 455.5960403 531.2852013 485.427414 266.6118384 333.1878302 422.8848767 417.137171 444.6556917 286.6428718 378.9556978 342.0890127 382.3507608 359.9681548 297.2159261 393.5606031 357.0306481 310.1756484 438.7493495 303.6150596 304.3975295 419.7321165 359.7795654 464.3501008 537.1196134 444.177323 540.3202863 651.9307405 346.5741694 307.0648174 532.5117299 trans-cinnamic acid 1853.041942 2722.573066 3269.226299 683.9381343 1435.773962 1310.784321 798.5026049 1533.639212 459.9857122 1023.475724 1567.165711 1379.533931 743.1956413 1113.362595 1641.622859 1588.985738 1311.417616 1053.127925 719.7881548 1360.63682 564.3495208 990.831563 611.974817 613.9063211 568.2909423 363.0898738 477.1047339 974.458021 1533.68524 438.5019458 441.6443738 635.6716855 580.7905938 637.8753568 564.5146269 363.0032085 823.7545895 537.575848 609.8986782 469.2893129 L-tyrosine 76213.22036 42579.13055 39718.57057 144534.5162 58895.626 40460.12278 98241.34256 58932.98684 89880.58509 69982.51106 13063.95906 6156.9951 5139.628175 6712.127917 5229.786699 7762.7957 6691.635748 7701.406815 6871.041988 7975.569085 8115.209142 10250.32663 8499.593768 10320.59401 8482.212985 9314.264652 10131.10717 8721.162815 12650.36735 7973.443091 7188.231223 8322.520879 9634.319627 12139.70761 13204.45043 16648.21471 9869.50514 10012.53319 8296.779177 7831.883876 uric acid 5014.595516 4858.009895 8216.209062 11994.00102 8581.612372 5596.159928 6619.188249 6428.488196 6149.879613 7694.899863 5986.747287 3315.018038 3833.974168 5005.334672 4404.877156 5926.224941 5086.318285 4283.67812 6987.555923 5723.962979 7483.758087 7007.477011 4536.145696 3803.787284 4432.519154 5915.2169 4533.100308 6447.717504 4010.323976 4142.185585 4301.394998 4355.218593 6922.599677 4957.725126 6279.804722 7596.036013 5698.533394 4603.743241 5570.975174 4034.127111 ureidopropionate 580.6188992 197.2629001 200.8565153 708.7952098 282.5069844 211.1867352 595.013163 216.5707889 557.7773303 211.0726154 253.4226884 124.5487748 99.41980883 120.163148 176.5783765 210.9681385 154.4231589 139.5861482 182.805304 240.133584 70.63271192 77.85190943 84.69735559 75.30228717 75.89766953 64.41441387 73.73220714 90.70252136 138.8211554 84.82958049 129.2044611 175.7452292 209.6644621 295.771041 252.0818294 354.6217043 252.1092695 209.6901478 136.2058057 211.7727244 uridine 14524.25359 11139.23972 11427.7524 16339.35 12169.13568 13749.92023 12088.3779 11120.14375 16215.99759 12206.07417 7851.089905 6203.428707 6334.667687 7122.422545 7272.928122 6165.907114 5572.862267 5683.124551 6490.668555 6630.190058 8145.179226 8237.180808 8288.468948 5374.993528 6738.301606 6278.964678 5833.553008 6759.52912 5173.745917 5369.363543 7161.522266 8553.720402 7701.871823 7723.540085 7880.524064 5406.283664 5357.836486 6476.638833 6072.751581 4745.61187 uridine 5'-diphospho-N-acetylglucosamine sodium salt 11759.63953 6063.864147 6853.674932 15861.28526 9400.008609 7947.96414 22349.02964 8768.894006 16248.34591 10358.62341 5701.312781 4765.318975 6124.429911 4735.321211 5672.696115 5515.362296 5314.38465 5888.90336 5395.836555 4784.023589 5802.506799 4763.408503 4719.683566 4694.060848 6389.945521 4975.484609 5991.701986 6128.421305 5960.938849 5956.379612 3725.666152 4116.269241 5094.038959 5850.302015 4920.654533 6363.325136 4759.672138 5282.940637 5532.317782 5641.160065 uridine 5'-monophosphate 11343.089 8954.692523 10406.10066 14792.85839 11751.11284 13029.43222 16486.72626 12649.28957 13455.01157 11378.01445 7817.070956 10111.16843 9706.136992 9811.67256 9807.389747 10209.38205 9738.708009 10417.83058 9020.590242 9442.34069 9123.372156 8525.814596 9727.00287 7284.205838 8784.219819 8353.2589 7429.266797 7965.823427 9514.844859 8522.650046 7182.663355 7419.370526 6903.899228 6437.862895 6164.176831 5721.386205 7195.195334 8348.419513 8659.627835 7153.886284 xanthine 574.4967683 293.0312567 697.395705 649.6196569 270.8017704 368.8416103 396.4674591 264.9024351 489.9812939 149.2725113 228.3680863 130.0315405 112.5862071 126.0027975 178.9610415 158.6187651 180.0022373 139.4657653 278.2058578 321.766451 237.7795054 168.7180463 101.1733156 63.77479601 123.4962579 140.2721881 81.70986354 129.6626156 152.2024381 128.8090881 155.2829609 124.9062699 238.3302592 91.83606801 126.6964909 200.1881645 125.2794525 134.6183496 112.6368834 128.8287576 xanthosine dihydrate 711.8648328 767.8178899 835.5434665 916.5010551 701.2128096 991.4795916 823.3631033 857.8505729 728.8654122 743.7076547 1473.703431 1128.640162 1275.191878 1332.268195 1388.879083 1360.517424 1516.332765 1354.006076 1362.155867 1134.337579 2852.05202 2600.157462 1919.793538 1854.739559 2625.25869 2348.576932 1852.624592 2406.380922 2286.52534 2299.303259 1915.204268 2446.260397 1905.874832 2173.192084 2208.924577 2208.863794 2325.170618 2517.885714 2153.222329 1889.684179 xanthurenic acid 565.8623581 450.0499263 503.9349981 552.130552 449.0015758 538.9645661 492.2159548 458.3838961 463.4290571 650.4138454 455.3579454 534.9457363 422.9972205 518.3986599 434.3980673 531.0295757 447.0695638 458.5280714 573.5850144 438.1858778 329.4108446 376.1338115 247.8720573 365.4179472 290.7159308 383.5792882 303.3535304 392.1052261 328.4863289 344.7555728 332.8692698 413.5680709 325.8713732 438.7954202 441.0277459 332.1856921 374.4593629 420.8771279 297.7358956 325.9658637 metabolite_name 1,4-cyclohexanedicarboxylic acid 2-hydroxy-3-methylpentanoic acid 2-hydroxyoctanoic acid 2-hydroxyquinoline 2'-o-Methyluridine 3,4-dihydroxymandelic acid 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one 3-hydroxybenzoic acid 3-hydroxycinnamic acid 3-hydroxykynurenine 3-hydroxysebacic acid 3-methylcatechol 4-hydroxybenzaldehyde 4-hydroxybenzoic acid 10-hydroxydecanoic acid biopterin 5-hydroxyindoleacetic acid acetyl-L-tyrosine tetradecanedioic acid traumatic acid gamma-glu-leu PE(18:1(9Z)/0:0) 3,4-dihydroxyphenyl ethanol 4-hydroxyacetophenone adenine hydrochloride hydrate adenosine 5'-monophosphate disodium salt allantoin alpha-N-acetyl-glutamate L-asparagine L-aspartic acid beta-glycerophosphate disodium salt hydrate nicotinamide adenine dinucleotide hydrate biotin caffeic acid cis-aconitic acid; LC-tDDA; CE10 citric acid L-citrulline decanedioic acid 2'-deoxyguanosine monohydrate D-ornithine monohydrochloride D-phenylalanine-d5 ETHANOLAMINE PHOSPHATE 4-Hydroxy-3-methoxycinnamic acid ferulic acid-d3 gamma-glutamylleucine gamma-glutamylmethionine sodium gluconate gluconolactone D-glucuronic acid sodium salt monohydrate glutaric acid L-glutathione reduced guanosine gluose L-histidine glycerylphosphorylethanolamine glutathione L-cystine cis-4-hydroxycyclohexylacetic acid phenylpropionylglycine 7-methylinosine 3-oxododecanoic acid L-beta-aspartyl-L-leucine uridine 2',3'-cyclic phosphate lubiprostone glycyl-phenylalanine phenylalanylisoleucine tyrosylhydroxyproline gamma-glutamyltryptophan talaromycin A N-(1-deoxy-1-fructosyl)tryptophan pelargonidin 3-rhamnoside 5-glucoside nepetariaside 2-cinnamoyl-1-galloyl-beta-D-glucopyranose 4-O-alpha-D-galactopyranuronosyl-D-galacturonic acid 4-hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one N-acetyldopamine 2-ethylsuberic acid indole-3-acetic-acid-O-glucuronide 1-stearoylglycerophosphoserine PS(15:0/22:0) PS(24:1(15Z)/15:0) glycerophosphoglycerol 3-hydroxy-2-oxoindole HMDB0242754 1-heneicosanoyl-glycero-3-phosphoserine 2',5'-dideoxyadenosine D-glucosamine-6-phosphate N-desmethyl topotecan SM(d19:0/18:1(12Z)-2OH(9,10)) 2-aminoadipic acid 4-hydroxybenzoyl glucose methyl p-hydroxybenzoate homogentisic acid homovanillic acid indole-3-carboxaldehyde inosine DL-isocitric acid trisodium salt hydrate isoleucine isoxanthopterin kynurenic acid; LC-tDDA; CE20 linolenic acid L-methionine sulfone methionine-methyl-D3 methioninesulfoxide N1-methylguanosine; LC-tDDA; CE30 N2,N2-dimethylguanosine N6-acetyl-lysine; LC-tDDA; CE20 N-acetyl-L-aspartic acid N-acetyl-DL-glutamic acid N-acetyl-histamine; LC-tDDA; CE20 NAD N-acetyl-L-lysine N-methyl-L-glutamic acid 12-hydroxydodecanoic acid orotic acid monohydrate (R)-(+)-2-pyrrolidone-5-carboxylic acid pantothenic acid p-coumaraldehyde p-coumaryl alcohol PE 18:0_22:6;4O phenylalanine pipecolic acid pyridoxamine dihydrochloride salicylic Acid suberic acid taurine thymidine thymidine-5'-monophosphate trans-cinnamic acid L-tyrosine uric acid ureidopropionate uridine uridine 5'-diphospho-N-acetylglucosamine sodium salt uridine 5'-monophosphate xanthine xanthosine dihydrate xanthurenic acid