metabolite_name DOS-1070m_1 DOS-1070m_2 DOS-1070m_3 DOS-120m_1 DOS-120m_2 DOS-120m_3 DOS-15m_1 DOS-15m_2 DOS-15m_3 DOS-3000m_1 DOS-3000m_2 DOS-3000m_3 DOS-300m_1 DOS-300m_2 DOS-300m_3 DOS-45m_1 DOS-45m_2 DOS-45m_3 DOS-590m_1 DOS-590m_2 DOS-590m_3 DOS-90m_1 DOS-90m_2 MP1C62D10_1 MP1C62D10_2 MP1C62D10_3 MP1C62D1000_1 MP1C62D1000_2 MP1C62D1000_3 MP1C62D150_1 MP1C62D150_2 MP1C62D150_3 MP1C62D1500_1 MP1C62D1500_2 MP1C62D1500_3 MP1C62D25_1 MP1C62D25_2 MP1C62D25_3 MP1C62D40_1 MP1C62D40_2 MP1C62D40_3 MP1C62D500_1 MP1C62D500_2 MP1C62D500_3 MP1C62D75_1 MP1C62D75_2 MP1C62D75_3 MP2C44D0_A MP2C44D0_B MP2C44D0_C MP2C44D110_A MP2C44D110_B MP2C44D110_C MP2C44D150_A MP2C44D150_B MP2C44D150_C MP2C44D200_A MP2C44D200_B MP2C44D200_C MP2C44D275_A MP2C44D275_B MP2C44D275_C MP2C44D400_A MP2C44D400_B MP2C44D400_C MP2C44D50_A MP2C44D50_B MP2C44D50_C MP2C44D75_A MP2C44D75_B MP2C44D75_C MP2C48D150_A MP2C48D150_B MP2C48D150_C MP2C49D105_A MP2C49D105_B MP2C49D105_C MP2C50D110_A MP2C50D110_B MP2C50D110_C Agmatine 21856.09473 20637.68657 21754.70259 14982.4915 18429.87196 18573.39191 1138.695415 702.8654376 1188.023165 25495.35074 30620.97936 29387.66839 613.301464 33643.42654 26332.94787 110214.2964 119303.7754 102038.8592 2411.437075 2832.76095 2484.423701 70872.38691 74576.73048 89532.48861 8786.881504 10610.00855 9616.791945 183820.3103 181604.558 198368.0202 231435.8967 273766.4885 251553.4164 2726.993176 3951.453833 3446.777303 383660.142 362050.5287 409211.0441 13787.73084 51167.23781 18264.75657 56787.90536 56139.88591 17222.19738 10716.72623 3974.22148 8759.030608 3894.195427 1968.794003 1143.047575 10408.82586 2488.17655 931.5392538 691.7597649 1529.69572 31341.24602 82436.99991 39989.68398 13405.66623 47541.41065 8282.146618 51242.38401 4416.901646 29744.29948 65350.02155 35535.23757 32066.00903 19048.21012 26032.57027 66856.76717 Choline 5349737.13 4763857.72 4799941.197 8265476.506 8010659.196 7877055.255 1010185.18 921075.7217 882032.4825 6109692.311 6114494.105 5791931.856 12247954 11078886.23 38442222.69 40898728.48 41097362.6 4466719.357 4983543.192 4242280.92 47482283.14 46520199.65 44021828.61 4867378.155 5478356.74 4737153.297 63794152.71 70004432 73514826.18 35091815.1 35245621.52 35669539.94 36862768.25 38506683.94 36990537.46 11460734.15 12673379.27 10611974.61 7467660.802 6435834.862 2392607.158 2431206.447 2054097.216 2398535.874 1209659.614 51744402.18 66623796.13 53878005.85 16432958.23 13647547.45 10734727.64 16352795.88 2298326 5871700.173 8100702.024 7849404.286 7400949.536 5083480.783 5077844.795 4720882.918 Domoic Acid 5867.106003 3247.779883 4552.354304 17536.86865 13647.60395 129882.4956 246436.4406 3703.297102 15791.94401 3259.985738 Isobutyryl-L-carnitine 22550.11165 37466.13899 26708.46716 623697.6874 633613.1217 658772.3044 433319.4865 439864.4389 435559.406 161167.6078 148477.1706 119809.9572 28486.29384 53697.3355 23455.04749 35338.0057 121654.6046 121805.0676 121080.2279 36120.79257 64704.40644 75093.28315 Methylthioadenosine 141671.6646 170822.6535 178815.8392 77298.65997 75036.29081 11493750.28 10407598.7 10158403.71 61373.69399 89226.99197 51624.29785 4185269.305 5281799.907 4767338.048 178914.2157 275195.1569 218309.8335 143937.5241 169211.5164 157954.3364 233414.973 156958.5646 201028.9735 74596.75985 130052.0263 73463.50248 548628.0547 613585.7007 383868.7239 109581.8181 46407.16736 61022.24879 186912.8321 51107.85539 55217.39706 Pyridoxamine 115705.7198 83554.0386 85038.57954 32434.901 27229.36422 25484.37364 19960.42591 17000.39281 16650.56774 43714.59231 34506.89988 33996.60196 82068.44111 65922.86057 180150.3545 180535.8141 197974.8632 512392.497 396263.0092 65334.89184 236674.6126 245590.3943 234949.43 319033.7101 334841.8135 270361.5057 51903.71177 51567.97075 40781.95299 700738.7097 685508.1269 560962.8341 17184.45571 30526.04258 20736.80319 70812.65404 117740.2069 42796.25268 78657.09697 60636.86884 115208.7199 125431.5278 93600.86775 66959.10755 143216.7883 88744.52294 42237.6315 37975.47163 45003.9383 50624.48759 33244.54145 179718.7122 127167.5379 119867.1221 50931.62229 85802.35274 254993.6299 104040.8316 137155.1613 103493.2146 116574.3634 117522.7571 153641.9436 Xanthine 21237.80305 24391.85557 34797.85532 72758.02999 86954.33542 79895.82695 10662.91511 9984.9838 13688.72206 149502.6035 156915.762 167193.6719 8375.972207 230720.3728 269101.5916 642265.508 714892.1622 707258.7452 54335.41871 34386.83459 41416.60001 676329.9345 650096.5839 699184.1215 115433.5622 88781.06285 129003.3713 76203.76169 81436.91859 92365.77258 269572.3467 104976.8608 119341.2453 28501.57838 19691.29687 10390.28852 14309.16889 9524.336817 16039.70419 13763.26031 780046.0397 846155.938 447599.0355 42758.25691 43173.31513 35475.70207 357116.0271 23189.55022 25833.66013 67119.62779 66558.33708 97598.49411 67984.96339 41586.03803 67658.59258 Phenylalanine 753085.2304 803990.2252 785911.634 794907.6926 800454.0854 813676.0009 879574.2638 885442.2267 37262013.99 48791949.35 48609085.84 754771.1066 795272.5263 771072.2517 446056.8139 17698781.89 22911418.06 21988662.01 4509920.701 4813229.462 4899647.965 2303795.058 2244942.094 2359289.354 1957076.22 1330797.6 1130444.813 593979.0348 7346571.367 7115307.107 8564288.966 1792002.512 2033326.151 1667357.349 4702462.445 1580788.182 2759626.795 2650781.756 2028060.259 1055695.526 1175629.024 Tryptophan 136286.4137 132714.4627 130254.1322 211514.4866 209938.8488 207354.3813 49282.01132 49787.85222 49432.18282 253934.6167 250732.2921 265662.8125 335617.8965 345212.828 6582926.583 7762227.654 7737423.569 343143.6653 350001.4289 352658.139 46940.86752 51084.33446 47300.07032 2290885.928 2928320.206 2945210.912 1329817.583 1368959.328 1461488.155 60984.74038 62939.1602 61913.22983 530125.271 530524.3252 532225.8237 635440.2701 310918.5866 313210.7036 293212.4689 248466.8309 243241.6416 87702.74639 105892.4176 96118.38744 42722.3999 110138.9579 176536.7483 50641.47948 42427.37981 48352.38768 1987155.667 1503345.111 1493133.457 385460.606 382704.4607 453118.0942 1133265.055 154253.2189 230481.2003 556221.2901 721605.582 777864.1549 976765.0567 463642.1912 411192.21 metabolite_name KEGG ID RT min. mz Emperical Formula CHEBI KEGGNAME Agmatine C00179 0.62 131.129671 C5H14N4 17431 Agmatine; (4-Aminobutyl) guanidine Choline C00114 0.69 104.107539 C5H14NO 15354 Choline; Bilineurine Domoic Acid C13732 2.72 312.144714 C15H21NO6 34727 Domoic acid Isobutyryl-L-carnitine 1.3 232.154884 C11H21NO4 84838 Methylthioadenosine C00170 2.1 298.097387 C11H15N5O3S 17509 5'-Methylthioadenosine; Methylthioadenosine; S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; 5'-Deoxy-5'-(methylthio)adenosine; Thiomethyladenosine; MTA Pyridoxamine C00534 0.65 169.097703 C8H12N2O2 16410 Pyridoxamine; PM Xanthine C00385 1.11 153.041251 C5H4N4O2 15318 Xanthine Phenylalanine C00079 1.15 166.086804 C9H11NO2 17295 L-Phenylalanine; (S)-alpha-Amino-beta-phenylpropionic acid Tryptophan C00078 2.07 205.097703 C11H12N2O2 16828 L-Tryptophan; Tryptophan; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid