metabolite_name 32ppt-1C_A 32ppt-1C_B 32ppt-1C_C 32ppt4C_A 32ppt4C_B 32ppt4C_C 40ppt-1C_A 40ppt-1C_B 40ppt-1C_C 40ppt4C_A 40ppt4C_B 40ppt4C_C MediaBlk_ppt32 MediaBlk_ppt40 Adenine 656.2235799 842.8193033 895.8754086 1613.077559 1640.419812 1623.832335 517.2994652 969.4688967 715.075525 2745.885184 1878.157277 1981.238671 15337 33193 Adenosyl Homocysteine 19895.22622 20454.78048 21312.7461 31987.28603 28839.88212 36229.37398 18734.95117 25427.83744 23606.85742 57740 42362.36209 36937.48943 143135 100394 Adenosyl Methionine 542049.5112 516209.521 535944.6131 783739.0438 781693.4588 663898.0947 286338.3213 465541.9718 461246.3416 1378471.227 1073598.404 1432811.311 481702 199371 Alanine 58424.19534 57571.9447 66974.78812 33549.26764 32969.15362 36444.21585 46480.95841 61719.8195 49849.58008 46791.93341 36999.62952 33716.90355 58318.66966 212799.0712 Aminobutyric Acid 453.4676354 471.9430334 739.8111151 1057.153819 1161.473477 1213.715841 811.914671 919.0170188 684.0697532 2284.728429 801.1605047 1452.285498 17969 39878 Argininosuccinic Acid 4988.75 5481.108491 5487.081366 32360.15583 31963.64182 36895.45563 5724.975587 7470.977113 8090.690163 85656.16363 57118.00469 58664.96073 77344 26111 Asparagine 14981.16399 18456.84309 20651.56279 30308.64249 29922.95195 25687.25898 17852.19247 20476.93069 15642.16952 70341.5554 57160.538 74424.51349 157382.4016 95519.81423 Aspartic acid 110664.465 120854.3614 127908.5652 39594.89316 40345.08944 43260.1546 68361.33457 103558.3685 79630.61771 52270.17532 42914.49531 43066.51964 195400 317589 Carnitine 223468.8137 229273.8128 282495.5341 351820.3617 316291.98 367786.614 133069.7541 195233.2346 147966.314 428658.2094 337400.6492 399906.0761 1103610.271 869589.612 Choline 4952317.503 6257941.836 5556984.299 2131419.026 1917125.759 2489644.214 4087977.47 5248156.225 3734051.242 3736114.584 2601598.278 2760231.258 1088223.994 1971623.867 Citrulline 58898.2893 45804.63353 70840.28333 116319.9056 108580.2089 75224.76211 37511.67635 47538.69131 50843.78239 184703.6645 125726.0446 121466.0544 1183326 1692075 Cystine 766.9649934 469.04209 524.4969125 311.6467949 586.9785958 230.1230267 286.6275285 497.4105047 597.82881 1357.657271 698.4727113 1166.655589 8267 19747 Dimethyl Glycine 179825.5088 172733.4601 219498.1602 203839.7781 182474.6326 240653.5262 245630.1371 298974.9595 244507.0004 419579.6573 319222.1987 353681.2317 2342121.061 3007074.332 Glucosylglycerol 10929.68835 9829.011205 9393.417312 4746.109956 4445.398196 3237.10838 10698.31583 15173.20186 11372.25469 6210.763974 4914.984181 5689.533565 0 349.3680074 Glutathione 2681.266513 7649.189042 8600.283327 1059.493566 12373.81346 34976.00435 14659.93722 4161.056338 7000.519465 8341.177381 1903.252641 2812.107251 126167 321023 Glutathione Disulfide 75571.92206 95411.582 116094.3117 40071.68457 40500.79206 34303.68645 71321.62753 113748.3216 81431.67874 42587.39773 43309.90904 30192.24169 163083 46081 Guanine 243.2260885 715.4418053 759.3321611 357.2083891 169.8750042 471.7488856 61.11022876 436.0505081 146.9977131 351.6437762 530.9278977 797.2452699 20150.47347 11536.3715 Guanosine 366.1922061 590.9052975 406.0406829 657.2600637 465.8215283 549.0332063 167.2157638 211.0313967 176.641287 324.7920248 464.352993 1025.116314 47913 373 Histidine 586832.5457 534313.4439 630601.826 584084.2625 564905.9776 763622.0205 526365.0222 714217.4963 620753.3986 1426617.475 1152114.671 1008821.71 12918617.93 36146039.8 Homarine 4005.611858 4692.04402 4154.546851 17269.43636 5702.950803 9290.378636 10445.03902 7123.448685 8754.134508 11086.42803 18168.44134 5603.652119 734711.8312 624063.2739 Homoserine 91732.76727 111363.5389 89676.23224 32021.54524 30409.94751 19399.48162 107479.7685 115521.6662 101972.3905 35581.67891 26944.9439 18631.62721 107292.661 152757.5584 Hypotaurine 122.176354 162.9390421 215.8990193 605.464526 649.0931651 608.624932 99.86166008 251.9468897 182.3197839 819.9071846 576.2309272 623.4259819 14437 0 Isoleucine 44698.3735 49269.84942 52018.08883 60081.73042 51217.5747 64647.82 20726.53382 26120.09755 26583.64227 89462.36198 64855.59586 79872.48897 702164.5551 297847.6765 Leucine 39998.04531 51612.62545 46661.39355 68789.92082 58067.74475 98040.86915 28471.1811 35127.34011 29892.06236 96361.93723 89490.59428 72013.71467 169024.3986 313678.5302 Lysine 387394.3461 344367.2859 410163.1093 334967.1302 330294.8609 373891.2749 293181.6973 449726.0563 343552.0865 361035.5449 315076.0798 290941.2205 452213 469028 Methionine 63966.33321 64375.1312 72097.25291 41037.01922 33660.12752 40327.51506 64437.36505 94383.04274 75587.61573 60899.14593 49644.26739 42700.5502 163424.4988 82157.64554 Methionine Sulfoxide 3955.057021 3463.427993 5018.257196 3989.819502 3486.02387 2516.959445 4586.128801 6477.308994 5472.739231 4471.801366 3357.264068 3151.60136 116987.6059 338881.2474 N-Acetyl-Lysine 27049.39729 29260.11248 26173.13658 59480.84996 55701.8054 78671.92161 15707.103 16912.91373 15027.47759 48256.33551 70308.56221 95574.15106 303191 94683 Ornithine 95365.21797 84860.67489 111877.559 82159.25393 88998.31662 64704.93195 66779.18624 99024.9061 79630.27385 44656.3252 42877.30047 44782.35045 614634 542200 Sarcosine 1513.48178 2049.866197 1447.257572 2554.467683 1497.483487 1762.344197 2004.741218 3260.500425 2945.305669 2944.174868 1931.970313 2373.175659 119598.2443 48619.61487 Serine 18137.8319 17006.47496 17924.71304 11476.94487 11351.39179 10122.89167 13027.20763 17548.39495 12537.80548 15211.75146 11725.08656 11363.66616 246825 258782 Thiamine pyrophosphate 8762.319338 17626.45811 19024.1069 3219.516641 8410.676343 11166.24389 14443.03326 6878.933132 14800.12265 11304.26269 7035.836124 10361.1312 942238.0242 325148.351 Threonine 41082.29855 36513.16038 45544.2826 36531.79082 32988.12532 39265.27599 38606.38456 44704.777 37200.92595 54665.99862 42407.40317 31995.0423 13647 270448 trans Hydroxyl proline 39210.12219 43500.93614 43591.66364 33158.67548 33297.24124 40140.92107 95227.94699 121825.6808 101066.5455 120245.5002 87991.13263 86452.1571 108161 1083440 Trigonelline 2850.031374 3131.311684 3134.723938 3467.667336 2567.493537 2662.629287 3673.85608 3308.80135 2829.075279 7757.542111 7030.497359 2315.932024 575293 296431 Tyrosine 31360.74837 33970.48015 28967.91053 117312.7419 136734.3416 212595.51 12190.72788 13940.53016 16840.96521 263203.8785 160766.4646 160722.668 86963.58954 111608.3212 Valine 38446.99837 39621.00493 42916.15826 30842.65231 26333.49683 34866.82357 38363.75809 44718.22245 37982.21713 63347.19558 46405.19079 43910.58035 79785.65577 57606.03044 Vitamin B3 106776.9155 113473.9405 99767.22121 116840.0519 99923.25096 151400.0131 62061.08347 106753.9906 76946.05919 126421.6707 138047.5352 135608.2538 2852186 1864412 metabolite_name quantitated m/z CHEBI KEGGNAME MS_method KEGG_ID Adenine 136.06232 CHEBI:16708 Adenine; 6-Aminopurine HILIC_TQS_Pos C00147 Adenosyl Homocysteine 385.129416 CHEBI:16680 S-Adenosyl-L-homocysteine; S-Adenosylhomocysteine HILIC_TQS_Pos C00021 Adenosyl Methionine 399.145066 CHEBI:15414 S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM HILIC_TQS_Pos C00019 Alanine 90.055504 CHEBI:16977 L-Alanine; L-2-Aminopropionic acid; L-alpha-Alanine HILIC_TQS_Pos C00041 Aminobutyric Acid 104.071154 CHEBI:16865 4-Aminobutanoate; 4-Aminobutanoic acid; 4-Aminobutyrate; 4-Aminobutyric acid; gamma-Aminobutyric acid; GABA HILIC_TQS_Pos C00334 Argininosuccinic Acid 291.13046 CHEBI:15682 N-(L-Arginino)succinate; 2-(Nomega-L-Arginino)succinate; L-Argininosuccinate; L-Argininosuccinic acid; L-Arginosuccinic acid HILIC_TQS_Pos C03406 Asparagine 133.061318 CHEBI:17196 L-Asparagine; 2-Aminosuccinamic acid HILIC_TQS_Pos C00152 Aspartic acid 134.045334 CHEBI:17053 L-Aspartate; L-Aspartic acid; 2-Aminosuccinic acid; L-Asp HILIC_TQS_Pos C00049 Carnitine 162.113019 CHEBI:17126 Carnitine; gamma-Trimethyl-hydroxybutyrobetaine; 3-Hydroxy-4-trimethylammoniobutanoate HILIC_TQS_Pos C00487 Choline 104.107539 CHEBI:15354 Choline; Bilineurine HILIC_TQS_Pos C00114 Citrulline 176.103517 CHEBI:16349 L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline HILIC_TQS_Pos C00327 Cystine 241.031677 CHEBI:16283 L-Cystine; L-Dicysteine; L-alpha-Diamino-beta-dithiolactic acid HILIC_TQS_Pos C00491 Dimethyl Glycine 104.071154 CHEBI:17724 N,N-Dimethylglycine; Dimethylglycine HILIC_TQS_Pos C01026 Glucosylglycerol 255.107995 CHEBI:82766 2-O-(alpha-D-Glucopyranosyl)glycerol; 2-O-alpha-D-Glucosylglycerol HILIC_TQS_Pos C11546 Glutathione 308.091634 CHEBI:16856 Glutathione; 5-L-Glutamyl-L-cysteinylglycine; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; gamma-L-Glutamyl-L-cysteinyl-glycine; GSH; Reduced glutathione HILIC_TQS_Pos C00051 Glutathione Disulfide 613.159793 CHEBI:17858 Glutathione disulfide; GSSG; Oxiglutatione; Oxidized glutathione HILIC_TQS_Pos C00127 Guanine 152.057235 CHEBI:16235 Guanine; 2-Amino-6-hydroxypurine HILIC_TQS_Pos C00242 Guanosine 284.099495 CHEBI:16750 Guanosine HILIC_TQS_Pos C00387 Histidine 156.077302 CHEBI:15971 L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid HILIC_TQS_Pos C00135 Homarine 138.055503 CHEBI:69061 HILIC_TQS_Pos Homoserine 120.066069 CHEBI:15699 L-Homoserine; 2-Amino-4-hydroxybutyric acid HILIC_TQS_Pos C00263 Hypotaurine 110.027576 CHEBI:16668 Hypotaurine; 2-Aminoethanesulfinic acid HILIC_TQS_Pos C00519 Isoleucine 132.102454 CHEBI:17191 L-Isoleucine; 2-Amino-3-methylvaleric acid HILIC_TQS_Pos C00407 Leucine 132.102454 CHEBI:15603 L-Leucine; 2-Amino-4-methylvaleric acid; (2S)-alpha-2-Amino-4-methylvaleric acid; (2S)-alpha-Leucine HILIC_TQS_Pos C00123 Lysine 147.113353 CHEBI:18019 L-Lysine; Lysine acid; 2,6-Diaminohexanoic acid HILIC_TQS_Pos C00047 Methionine 150.058876 CHEBI:16811 L-Methionine; Methionine; L-2-Amino-4methylthiobutyric acid HILIC_TQS_Pos C00073 Methionine Sulfoxide 166.053791 CHEBI:17016 L-Methionine S-oxide HILIC_TQS_Pos C02989 N-Acetyl-Lysine 189.123918 CHEBI:17752 N6-Acetyl-L-lysine HILIC_TQS_Pos C02727 Ornithine 133.097703 CHEBI:15729 L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate HILIC_TQS_Pos C00077 Sarcosine 90.055504 CHEBI:15611 Sarcosine; N-Methylglycine HILIC_TQS_Pos C00213 Serine 106.050419 CHEBI:17115 L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine HILIC_TQS_Pos C00065 Thiamine pyrophosphate 425.044974 CHEBI:9532 Thiamin diphosphate; Thiamine diphosphate; Thiamin pyrophosphate; TPP; ThPP HILIC_TQS_Pos C00068 Threonine 120.066069 CHEBI:16857 L-Threonine; 2-Amino-3-hydroxybutyric acid HILIC_TQS_Pos C00188 trans Hydroxyl proline 132.066069 CHEBI:18095 Hydroxyproline; L-Hydroxyproline; trans-4-Hydroxy-L-proline HILIC_TQS_Pos C01157 Trigonelline 138.055503 CHEBI:18123 N-Methylnicotinate; Trigonelline; Trigenelline; 1-Methylpyridinio-3-carboxylate; Betaine nicotinate; Caffearin; Gynesine HILIC_TQS_Pos C01004 Tyrosine 182.081719 CHEBI:17895 L-Tyrosine; (S)-3-(p-Hydroxyphenyl)alanine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; Tyrosine HILIC_TQS_Pos C00082 Valine 118.086804 CHEBI:16414 L-Valine; 2-Amino-3-methylbutyric acid HILIC_TQS_Pos C00183 Vitamin B3 124.039854 CHEBI:15940 Nicotinate; Nicotinic acid; Niacin; 3-Pyridinecarboxylic acid HILIC_TQS_Pos C00253