metabolite_name N1 N2 N3 F1 F2 F3 R1 R2 R3 R4 R5 R6 Aspartic acid 1424.176465 4508.442663 2288.947546 2950.338909 1967.465406 3034.113558 1481.396135 3715.999464 2701.764303 2572.191186 445.5967253 328.9367329 Alanine 774.3639101 6924.49552 1324.709917 2526.633827 2122.223742 2775.450311 1191.22904 1447.392229 390.0973716 795.2065001 752.3773785 650.2042584 Serine 142.8815832 553.3631629 386.1622378 823.5484338 578.6046444 370.9040017 2026.971372 2351.35514 1382.972673 2963.262641 317.1591059 714.5148768 Arginine 47.54567788 279.9589255 525.294541 1227.564606 484.2619503 398.2466176 26125.03112 98079.49032 45801.12346 42910.24026 101377.5454 26696.38537 Valine 6486.653458 38511.77101 2710.994926 20225.96699 26108.22033 26324.31055 12846.09825 66201.07293 123166.9397 15201.77107 115391.7803 14610.21339 Lysine 218.9291362 6860.793212 1509.868999 6468.14712 0 0 1542.559869 5069.02367 4175.645728 2564.529574 2158.106187 1773.190471 Creatinine 2086.726047 6181.820356 1691.145259 747.3710115 1353.898986 4052.881284 0 0 0 0 0 0 Histidine 4476.330171 31853.60193 10709.0007 23464.71279 10529.43388 21996.27993 25544.61042 99398.60708 63054.67742 31712.7911 95252.34045 31389.49202 Leucine 35725.94265 215962.1528 13404.92391 100069.8945 142676.5587 166747.5916 42619.57053 212011.7284 401723.1506 47731.94537 370107.5525 47122.65352 Methionine 374.5242132 1335.124358 1007.515097 0 1591.713646 1217.194206 2153.920941 2135.637126 1693.22094 4015.461223 1695.249859 1962.919632 Tyrosine 319.3998518 2687.022068 3016.094745 7840.579691 1417.913783 1462.105426 4547.409265 13736.54297 4834.099105 7611.918264 9863.006551 3709.894307 Ornithine 226.3115715 2492.983183 395.9936212 2659.75445 4053.142267 1181.458473 364.6256063 0 1099.862178 283.9215978 1198.618935 117.5291032 Adenosine 25910.49853 387617.2494 13415.46792 148537.2452 79858.12583 49513.9355 0 22328.96153 21574.11055 975.4840489 92436.60938 3316.6781 Tryptophan 11348.89594 60759.30861 3990.078845 36790.39404 47317.04922 69113.36673 13417.61322 80346.45021 135851.7031 11205.58662 92516.42971 7814.183517 Succinic acid 303.7648201 3729.648921 1187.834532 452.2815827 254.5923022 935.7676259 847.6636815 1408.360578 139.7446807 1766.282541 158.3330668 979.8537727 Hexose 3963.160432 12974.20144 3133.765468 4924.059712 2919.141727 4858.372662 365.2896013 459.6012741 1569.53385 957.7227983 2349.996757 915.5254178 Itaconic acid 2264.156835 5120.013669 733.0741007 2490.42518 2714.220863 2169.23741 549.1288108 414.0137294 311.3466068 517.3307934 277.9989695 400.3776948 Oxoglutaric acid 216.0285612 655.4620144 148.2156835 601.4465468 327.478705 296.787482 172.5894829 634.0037227 60.64774682 114.7913317 1430.273322 333.1663015 Fructose-1,6-biphosphate 531.4866906 2011.023741 191.7999281 236.9853957 351.6920144 535.2071942 0 134.5245186 248.2698227 0 109.9205927 0 Glucose-6-phosphate 10623.7554 91699.46043 12832.72662 12149.27338 10283.64029 7922.079137 662.2896245 2028.852881 1840.164461 0 1908.015682 0 Fumaric acid 7981.122302 15503.1223 1846.851799 3596.009353 4101.233813 7530.028777 359.1684152 1195.678832 736.5252191 657.1972817 2531.2216 208.6118698 Citric acid 0 0 161.2580576 876.7489209 0 0 48.05691645 19.09509786 24.13493729 0 33.2520981 69.73154977 Glutamic acid 10159.30935 16029.80576 9026.705036 18185.02878 11164.48201 16087.39568 8459.586873 21288.27287 10958.56575 6623.250166 13192.80483 3899.897866 Glutamine 1608.633094 3124.291367 3503.876978 1290.656115 796 1864.1 8288.403716 12022.47435 7699.397843 16191.35808 9567.967204 9636.161426 CAR(2:0) 9505.899281 26066.10072 6305.629496 4840.823741 4856.310072 9821.28777 0 0 0 0 0 0 Cis-Aconitic acid 2420.204317 4642.860432 581.0433813 1093.901439 2395.315827 1926.984892 3.492999907 6.345401216 25.56015204 0 55.20095076 12.56735935 Phosphoenolpyruvic acid 0 0 0 0 0 0 0 2086.804004 5620.469891 0 0 0 Lactic acid 55910.65468 262717.1583 21406.7554 48909.56835 64138.60432 208399.6259 65315.29695 130059.4699 96928.86361 33358.86874 59023.24026 28047.75278 Pyruvic acid 975.6136691 3107.589209 0 788.0805755 1100.61295 2457.440288 0 0 0 0 0 0 metabolite_name Formula REGNO Retention Times (min) Aspartic acid C4H7NO4 37126 1.11 Alanine C3H7NO2 37109 1.25 Serine C3H7NO3 37123 1.24 Arginine C6H14N4O2 37289 1.38 Valine C5H11NO2 37484 1.31 Lysine C6H14N2O2 37121 1.32 Creatinine C4H7N3O 37310 1.47 Histidine C6H9N3O2 37119 1.49 Leucine C6H13NO2 42493 1.55 Methionine C5H11NO2S 37371 1.45 Tyrosine C9H11NO3 37107 1.52 Ornithine C5H12N2O2 37139 1.48 Adenosine C10H13N5O4 37045 2.57 Tryptophan C11H12N2O2 37505 3.02 Succinic acid C4H6O4 1966 1.22 Hexose C6H12O6 71389 1.25 Itaconic acid C5H6O4 1984 1.26 Oxoglutaric acid C5H6O5 37135 1.2 Fructose-1,6-biphosphate C6H14O12P2 49892 1.09 Glucose-6-phosphate C6H13O9P 37776 1.12 Fumaric acid C4H4O4 37095 1.13 Citric acid C6H8O7 37071 1.14 Glutamic acid C5H9NO4 37101 1.11 Glutamine C5H10N2O3 37346 1.25 CAR(2:0) C9H17NO4 71521 1.49 Cis-Aconitic acid C6H6O6 37059 1.34 Phosphoenolpyruvic acid C3H5O6P 37169 1.36 Lactic acid C3H6O3 37125 1.24 Pyruvic acid C3H4O3 1584 1.33