Data for ST004103
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | F13 | F14 | F15 | F16 | F17 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 11a-Hydroxyprogesterone | 61587.00 | 54406.67 | 58490.25 | 64182.75 | 52926.50 | 25322.00 | 35956.57 | 47862.25 | 53887.00 | 51194.50 | 59143.67 | 53896.25 | 52622.00 | 55619.50 | 54501.00 | 61574.00 | 55759.75 | |
| 17-Epiestriol | - | - | - | - | 562.29 | 1444.00 | 1046.29 | 1141.00 | 985.00 | - | - | - | - | 595.00 | 999.00 | 659.75 | 911.75 | |
| 17-Hydroxyprogesterone | 27548.25 | 27545.00 | 27156.00 | 29161.75 | 5739.25 | 6154.00 | 7324.00 | 4823.75 | 5550.00 | 19652.00 | 25542.00 | 22142.75 | 20078.00 | 5103.25 | 4812.75 | 5540.00 | 5273.25 | |
| 1-Methyladenosine | 6415.43 | 3057.33 | 4715.14 | 3138.80 | - | - | - | - | - | 10652.50 | 3862.67 | 7917.33 | 5002.80 | - | - | - | - | |
| 2,2-Dimethylsuccinic acid | 10817.25 | 11406.33 | 9293.00 | 11216.75 | 11747.75 | 10992.00 | 11164.29 | 14428.25 | 10960.50 | 8555.75 | 14353.00 | 9779.50 | 12712.00 | 11569.50 | 11372.75 | 11697.75 | 11670.75 | |
| 2,3-Butanediol | 2268.25 | 3196.00 | 3169.67 | 2953.25 | 5204.25 | 6386.00 | 4534.00 | 4998.75 | 3944.50 | 1946.50 | 2906.67 | 2439.50 | 2330.25 | 4554.25 | 4444.25 | 3961.71 | 4185.50 | |
| 2,5-Furandicarboxylic acid | 1141.50 | 1160.67 | 1309.33 | 997.00 | 1264.00 | 1494.00 | 1360.00 | 1578.25 | 1412.25 | 1175.75 | 933.67 | 1122.50 | 1055.25 | 1200.50 | 1360.50 | 1224.75 | 1139.00 | |
| 2-Ethyl-2-hydroxybutyric acid | 41568.75 | 37470.67 | 36624.75 | 40652.50 | 155819.25 | 163532.00 | 148959.14 | 187909.75 | 157275.25 | 24248.25 | 28349.00 | 35924.50 | 29760.50 | 128977.75 | 162625.00 | 140039.00 | 150910.00 | |
| 2-Hydroxyadenine | 7469.00 | 8220.33 | 8470.25 | 6884.25 | 2900.25 | 1882.00 | 4353.67 | 3612.25 | 2128.29 | 9444.00 | 9973.67 | 11453.75 | 9534.75 | 3577.50 | 4533.00 | 2553.25 | 6232.00 | |
| 2-Hydroxycaproic acid | 66086.50 | 59507.00 | 58786.75 | 66815.75 | 125195.50 | 99218.00 | 110753.71 | 120148.75 | 109689.75 | 84625.75 | 61233.00 | 83179.00 | 79537.00 | 98124.00 | 111944.25 | 121936.00 | 105040.00 | |
| 2-Hydroxyphenethylamine | 3731.00 | 3373.33 | 4024.75 | 3799.25 | 3838.50 | 2676.00 | 3042.57 | 3771.50 | 3510.50 | 4661.75 | 3759.67 | 4294.00 | 4551.50 | 3614.00 | 2483.25 | 3380.50 | 3726.00 | |
| 2-Ketohexanoic acid | 17684.00 | 23182.00 | 19505.43 | 20071.75 | 20316.50 | 21494.00 | 19856.29 | 24335.50 | 20131.25 | 15214.00 | 19692.00 | 17627.50 | 16325.25 | 16981.50 | 22020.50 | 18763.00 | 19914.00 | |
| 2-Phenylbutyric acid | 3970.25 | 4652.00 | 3931.67 | 4028.75 | 12077.50 | 12652.00 | 10475.14 | 17857.25 | 11776.75 | 3006.75 | 3596.33 | 3479.25 | 3246.75 | 13613.50 | 13721.00 | 10680.00 | 10615.25 | |
| 2-Phenylglycine | - | - | - | - | 757.50 | 1516.00 | 1556.29 | 1536.75 | 975.50 | - | - | - | - | 918.25 | 1543.00 | 1489.71 | 1376.00 | |
| 2-Pyrrolidinone | 1560.40 | 1634.00 | 1451.33 | 1121.43 | 4821.50 | 4648.00 | 4209.71 | 4013.25 | 4155.75 | 1848.29 | 1490.40 | 1509.50 | 1358.80 | 4032.75 | 3890.25 | 3729.50 | 3793.50 | |
| 3,4,5-Trimethoxycinnamic acid | 1818.25 | 3481.00 | 2824.00 | 3181.00 | - | - | - | - | - | 335.00 | 2166.33 | 548.00 | 1677.50 | - | - | - | - | |
| 3,4-Dihydroxymandelic acid | 3027.25 | 2662.33 | 2792.25 | 2982.75 | 2638.50 | 2694.00 | 2680.00 | 2765.75 | 2616.25 | 3046.75 | 2647.33 | 3178.00 | 2785.75 | 2139.25 | 2630.00 | 2210.75 | 1938.00 | |
| 3a,6b,7b-Trihydroxy-5b-cholanoic acid | 21294.50 | 21294.00 | 22475.50 | 18244.25 | 74509.25 | 42584.00 | 45881.43 | 28980.50 | 32697.71 | 29857.25 | 24992.33 | 25067.00 | 31696.25 | 38012.75 | 84011.25 | 35083.20 | 40502.50 | |
| 3-Aminoisobutanoic acid | - | - | - | - | 596.25 | 1570.00 | 1355.43 | 839.00 | 901.75 | - | - | - | - | 433.25 | 850.75 | 631.25 | 527.50 | |
| 3b-Hydroxy-5-cholenoic acid | 942.25 | 1385.33 | 1586.33 | 1117.50 | 1211.50 | 906.00 | 1060.86 | 1438.25 | 1194.75 | 1070.00 | 1202.33 | 1062.50 | 1121.00 | 1190.75 | 1213.00 | 1042.50 | 720.57 | |
| 3-Hexenedioic acid | 8988.75 | 9768.00 | 8500.00 | 8839.75 | 10656.00 | 10382.00 | 9210.86 | 11628.75 | 9797.50 | 6952.00 | 12867.00 | 9298.29 | 10543.75 | 10555.00 | 10308.25 | 10745.25 | 10095.00 | |
| 3-Hydroxymethylglutaric acid | 2013.25 | 1448.33 | 1975.25 | 1258.00 | 1222.75 | 182.00 | 1527.00 | 1759.75 | 942.50 | 901.71 | 1498.33 | 1767.75 | 1016.29 | 1425.14 | 546.86 | 1038.29 | 754.75 | |
| 3-Methyl-2-oxovaleric acid | 1050.50 | 893.20 | 1211.43 | 789.75 | 2374.25 | 1148.00 | 1276.00 | 1539.14 | 2010.57 | 1834.50 | 953.00 | 1465.25 | 1298.75 | 947.20 | 1886.25 | 1659.20 | 1471.00 | |
| 3-Methylindole | 3556.00 | 3356.00 | 3525.75 | 2616.25 | 15252.25 | 10362.00 | 12241.71 | 16181.75 | 11304.75 | 4467.50 | 6539.33 | 4521.75 | 3693.25 | 21585.25 | 21812.00 | 20340.75 | 20061.25 | |
| 3-Methylxanthine | 2341.50 | 1873.20 | 5774.25 | 3103.00 | - | - | - | - | - | 1216.50 | 1910.67 | 1396.50 | 1241.50 | - | - | - | - | |
| 3-Nitrotyrosine | 3301.00 | 3890.00 | 4854.00 | 3922.75 | - | - | - | - | - | 2078.00 | 4785.33 | 4863.00 | 2773.00 | - | - | - | - | |
| 3-Phenylbutyric acid | 40217.25 | 43165.00 | 32713.75 | 42547.25 | 45256.50 | 45194.00 | 43650.00 | 44724.75 | 43716.25 | 39313.50 | 41313.00 | 40554.75 | 40839.50 | 45263.75 | 46160.75 | 47050.25 | 47300.00 | |
| 4-Aminohippuric acid | 3465.75 | 3145.33 | 3106.25 | 4871.50 | 2131.00 | 4034.00 | 2385.71 | 1470.00 | 3062.50 | 2512.50 | 1954.00 | 2918.50 | 3055.43 | 1626.50 | 1671.25 | 1669.50 | 1709.25 | |
| 4-Guanidinobutanoic acid | 5939.60 | 5346.00 | 2400.80 | 5776.00 | 747.14 | 808.00 | 899.71 | 1422.67 | 633.60 | 5475.33 | 5627.33 | 5505.20 | 5834.00 | 1164.25 | 1083.50 | 1184.86 | 864.40 | |
| 4-Pyridoxic acid | 611.50 | 818.00 | 476.00 | 904.29 | - | - | - | - | - | 916.29 | 765.67 | 1184.50 | 950.86 | - | - | - | - | |
| 5-Aminolevulinic acid | 8342.75 | 6748.00 | 7744.75 | 6928.25 | 26391.00 | 13386.00 | 15813.43 | 14076.00 | 12414.50 | 10583.25 | 9326.00 | 7995.50 | 8876.50 | 3581.50 | 6908.75 | 5281.14 | 3440.00 | |
| 5-Aminopentanoic acid | - | - | - | - | 14810.50 | 9894.00 | 9447.71 | 10463.00 | 9150.00 | - | - | - | - | 9855.00 | 15146.50 | 12813.50 | 13899.50 | |
| 5-Hydroxyindoleacetic acid | 1857.00 | 1585.33 | 2196.75 | 1650.25 | 738.57 | 896.00 | 1332.86 | 1207.25 | 675.50 | 1357.14 | 9189.00 | 3920.00 | 5543.50 | 2066.75 | 2017.25 | 2014.50 | 3337.00 | |
| 5-Hydroxy-L-tryptophan | 926.50 | 1034.00 | 1020.25 | 970.25 | 2535.50 | 2842.00 | 2276.57 | 3052.75 | 1952.50 | 1328.25 | 2281.33 | 2747.25 | 2908.57 | 2257.75 | 4532.25 | 3274.25 | 2795.25 | |
| 5-Methoxytryptophan | 2069.00 | 2099.33 | 2303.14 | 1746.25 | - | - | - | - | - | 2350.75 | 2065.67 | 2412.50 | 2352.57 | - | - | - | - | |
| 5-Methoxytryptophol | 1642.75 | 1676.00 | 1618.25 | 2201.75 | 499.25 | 1666.00 | 577.71 | 1323.50 | 1591.00 | 394.50 | 2162.67 | 422.50 | 713.75 | 1182.75 | 944.25 | 1044.50 | 855.25 | |
| 5-Methylcytidine | - | - | - | - | 590.57 | 442.00 | 319.60 | 418.33 | 385.25 | - | - | - | - | 2720.50 | 716.33 | 1401.00 | 1019.20 | |
| 5^-Methylthioadenosine | 81973.75 | 69071.67 | 85618.75 | 57030.75 | 160713.75 | 192136.00 | 191641.71 | 188522.50 | 182690.75 | 118568.25 | 86791.67 | 82813.25 | 123807.50 | 141550.50 | 333735.50 | 361705.50 | 338694.75 | |
| 5-Phenylvaleric acid | 1824.25 | 1875.00 | 2754.00 | 2394.75 | 1047.50 | 786.00 | 1064.29 | 1308.75 | 1242.25 | 1632.25 | 3245.00 | 1606.00 | 1733.75 | 696.00 | 1003.50 | 869.75 | 760.75 | |
| 6-Methyladenine | - | - | - | - | 1047.20 | - | 4976.50 | 2026.67 | 2145.67 | - | - | - | - | 141.50 | 2621.33 | 872.50 | 1453.20 | |
| 7,8-Dihydrobiopterin | 5071.00 | 4150.00 | 5704.50 | 6942.00 | 1664.25 | 1010.00 | 1838.33 | 1834.75 | 2092.25 | 2197.75 | 5998.00 | 6096.25 | 4043.43 | 3416.50 | 5500.25 | 4241.00 | 3408.57 | |
| 7-Ketocholesterol | 577.50 | 933.00 | 1039.60 | 1063.71 | 1228.00 | 536.00 | - | 970.67 | 1208.33 | 1073.00 | 1847.33 | 1316.75 | 1776.00 | 2901.50 | 2696.33 | 3194.00 | 1995.33 | |
| 7-Methylguanine | 3483.75 | 2517.00 | 2362.50 | 2371.75 | 4094.00 | 2352.00 | 5558.00 | 4654.75 | 4187.00 | 8702.75 | 4724.67 | 5665.00 | 7252.57 | 4244.00 | 24229.50 | 4651.25 | 19647.75 | |
| 7-Methylguanosine | - | - | - | - | 777.50 | 672.00 | 985.14 | 1283.75 | 504.50 | - | - | - | - | 1630.25 | 1528.86 | 1949.43 | 1716.50 | |
| Acetic acid | 2106.00 | 2209.33 | 1991.71 | 1972.50 | 1988.00 | 2642.00 | 1905.71 | 2796.50 | 1405.50 | 1476.50 | 2687.67 | 1815.25 | 2360.00 | 2242.00 | 1759.75 | 2160.50 | 2230.00 | |
| Acrylamide | - | - | - | - | 3701.75 | 2242.00 | 2081.71 | 4168.25 | 1472.00 | - | - | - | - | 3240.50 | 3227.50 | 3832.50 | 2634.25 | |
| Adenine | 29761.00 | 22910.67 | 28980.50 | 20019.75 | 58063.75 | 68254.00 | 64558.29 | 64822.25 | 65771.50 | 42063.25 | 29268.33 | 29284.50 | 45330.50 | 49908.50 | 126303.00 | 140662.00 | 116752.75 | |
| Adenosine | 135245.25 | 138027.33 | 165929.25 | 97753.00 | - | - | - | - | - | 1991513.75 | 485484.67 | 528475.00 | 1742540.25 | - | - | - | - | |
| Adenosine 3^,5^-diphosphate | 12604.50 | 4076.67 | 5893.43 | 3898.50 | 8235.50 | 3160.00 | 8780.29 | 11364.75 | 11301.75 | 19934.00 | 27532.67 | 40324.50 | 30648.50 | 29599.25 | 58313.25 | 34208.50 | 32079.75 | |
| Adenosine monophosphate | 16518.00 | 16095.33 | 10406.75 | 14673.00 | 3500.25 | 6244.00 | 5957.71 | 5383.75 | 4362.75 | 8270.75 | 31169.67 | 15320.75 | 18039.25 | 5994.50 | 4633.75 | 5642.75 | 7814.00 | |
| Adenosine triphosphate | - | - | - | - | 4625.50 | 8648.00 | 9570.29 | 7350.50 | 4756.75 | - | - | - | - | 2240.00 | 3774.00 | 2441.71 | 2879.75 | |
| Adipic acid | 953.75 | 969.67 | 959.14 | 780.57 | 1061.25 | 184.00 | 1196.00 | 1105.75 | 1222.50 | 1336.50 | 1315.33 | 1224.50 | 899.75 | 805.00 | 1037.25 | 938.00 | 903.00 | |
| ADP | 576.50 | 873.67 | 504.50 | 394.33 | - | - | - | - | - | 1859.75 | 804.67 | 1440.50 | 1998.00 | - | - | - | - | |
| Agmatine | 921.50 | 522.00 | 709.00 | 809.00 | 1301.75 | 1182.00 | 2171.14 | 1052.25 | 1184.86 | 1235.43 | 844.80 | 1067.25 | 1121.20 | 1411.50 | 1641.00 | 1157.50 | 1521.00 | |
| Aldosterone | 4176.25 | 4223.00 | 2479.71 | 3986.75 | 6959.25 | 5580.00 | 5448.00 | 5173.75 | 6077.25 | 2509.75 | 3655.33 | 3098.50 | 3527.75 | 3445.50 | 3452.50 | 2888.67 | 3602.50 | |
| Allantoin | 979.50 | 989.33 | 1084.00 | 1009.25 | 1213.25 | 1000.00 | 1281.14 | 1088.75 | 1045.25 | 942.25 | 830.33 | 964.00 | 777.75 | 1269.00 | 1309.00 | 1280.50 | 1276.50 | |
| All-trans-retinoic acid | - | - | - | - | 1619.00 | - | 1994.00 | 1817.33 | 1406.00 | - | - | - | - | - | 1624.67 | 1344.67 | 1148.00 | |
| Androstenedione | 1046.00 | 707.33 | 1066.25 | 1207.25 | 1025.25 | 1046.00 | 940.00 | 1039.50 | 857.00 | 1038.25 | 1138.80 | 922.25 | 1024.50 | 893.75 | 945.00 | 1008.86 | 783.00 | |
| Androsterone | 56750.00 | 55165.67 | 48034.00 | 56665.00 | 100588.25 | 102286.00 | 98171.71 | 98679.75 | 97445.75 | 55440.75 | 56256.33 | 56479.00 | 57242.25 | 97266.50 | 101305.00 | 99713.75 | 97715.50 | |
| Aniline | 1019.14 | 855.67 | 1087.50 | 521.00 | - | - | - | - | - | 1156.50 | 3631.33 | 2770.50 | 3168.25 | - | - | - | - | |
| Aspartame | 3683.50 | 8674.67 | 4379.75 | 3468.50 | 6529.00 | 5966.00 | 6399.71 | 8441.75 | 7338.25 | 4064.50 | 13493.00 | 9835.25 | 11017.00 | 6086.67 | 26895.75 | 8719.50 | 23882.50 | |
| Benzenebutanoic acid | 1346.00 | 1523.33 | 1421.33 | 1551.00 | 1268.00 | - | 973.60 | 1106.00 | 1257.50 | 1336.67 | 1505.33 | 1257.33 | 1136.00 | 1206.00 | 1157.00 | 1211.00 | 1264.00 | |
| Benzoic acid | 4599.50 | 6472.80 | 5374.00 | 3649.14 | 20733.20 | - | 22664.86 | 29389.50 | 18627.14 | 7492.00 | 4468.00 | 5778.67 | 7544.67 | 335.00 | 43914.00 | 11170.67 | 8718.00 | |
| Biocytin | 1369.00 | 1140.50 | 1226.86 | 907.20 | 1000.50 | 1340.00 | 728.86 | 840.86 | 1067.00 | 1403.50 | 1034.40 | 1158.80 | 1056.25 | 982.86 | 1091.20 | 849.14 | 1044.29 | |
| Butanone | 8165.75 | 10683.00 | 9639.71 | 10069.00 | 9885.75 | 11578.00 | 8819.43 | 11357.00 | 9497.00 | 7551.25 | 9819.67 | 8589.25 | 7692.00 | 8421.25 | 10646.25 | 9116.75 | 9646.75 | |
| Carnosine | 59740.25 | 59695.67 | 60120.25 | 52267.00 | - | - | - | - | - | 71455.75 | 54446.00 | 59755.00 | 58567.75 | - | - | - | - | |
| Chenodeoxycholic acid | - | - | - | - | 327.25 | 310.00 | 484.57 | 486.40 | 469.14 | - | - | - | - | 852.29 | 754.00 | 1065.33 | 1107.20 | |
| Cholic acid | 1133.75 | 1292.33 | 1070.67 | 1060.57 | 877.75 | 790.00 | 808.86 | 964.00 | 861.00 | 1139.50 | 1018.00 | 1062.75 | 1004.57 | 695.75 | 704.25 | 596.25 | 595.75 | |
| Cis-Aconitic acid | - | - | - | - | 202.67 | - | 512.50 | 404.00 | 306.67 | - | - | - | - | 549.43 | 1135.20 | 786.00 | 1391.14 | |
| Citramalic acid | 1242.75 | 1040.00 | 1988.00 | 2261.00 | - | - | - | - | - | 762.00 | 1299.00 | 969.75 | 888.50 | - | - | - | - | |
| Cortexolone | 1112.75 | 1158.00 | 1287.00 | 1405.50 | 9093.50 | 10414.00 | 14693.71 | 7082.75 | 7103.25 | 702.25 | 1137.67 | 970.00 | 852.50 | 4114.29 | 6268.50 | 5146.00 | 3001.25 | |
| Cortisol | 10563.25 | 5031.33 | 2992.50 | 7967.50 | 13353.25 | 17206.00 | 18847.71 | 11068.75 | 12771.50 | 14151.50 | 10073.00 | 13108.25 | 11387.25 | 7708.75 | 8724.25 | 6460.75 | 9882.75 | |
| Creatine | 1540.00 | 3297.67 | 1543.00 | 1784.00 | 1906.80 | 5644.00 | - | 2166.67 | 1901.33 | 1320.00 | 4480.00 | 1570.33 | 3485.00 | 2805.50 | 14676.75 | 8492.25 | 15118.50 | |
| Creatinine | - | - | - | - | 420.67 | 776.00 | 689.71 | 439.43 | 364.00 | - | - | - | - | 469.50 | 1449.25 | 761.00 | 1480.25 | |
| Cyclic AMP | 2331.50 | 3224.00 | 2223.25 | 2218.75 | 897.00 | 1374.00 | 1423.14 | 1187.50 | 1148.00 | 4481.50 | 5783.33 | 5651.43 | 4307.00 | 1011.00 | 2204.00 | 1325.75 | 1338.75 | |
| Cytidine | 95262.50 | 91283.67 | 84867.50 | 75936.75 | - | - | - | - | - | 49423.00 | 108729.33 | 101626.75 | 69150.29 | - | - | - | - | |
| Cytidine monophosphate | 777.75 | 996.80 | 840.75 | 832.50 | 1219.50 | 630.00 | 1350.67 | 1226.00 | 1059.25 | 2443.33 | 1112.00 | 956.29 | 2521.00 | 1558.50 | 1296.25 | 983.43 | 1251.50 | |
| Cytosine | 94340.25 | 83415.00 | 81628.00 | 77279.50 | 2003.00 | 2762.00 | 2423.14 | 1967.00 | 1702.50 | 50945.25 | 95379.67 | 92363.00 | 58891.25 | 2024.25 | 3052.75 | 1777.43 | 5153.00 | |
| D-Alanine | 3456.50 | 1009.00 | 3971.50 | 709.00 | 9707.25 | 4792.00 | 5346.29 | 10303.25 | 3520.50 | 2792.25 | 765.67 | 3608.50 | 848.00 | 15660.00 | 7898.25 | 16619.00 | 15445.25 | |
| Dehydroepiandrosterone | - | - | - | - | 2558.00 | 2058.00 | 1804.67 | 2679.60 | 1944.33 | - | - | - | - | 1692.00 | 2175.00 | 1973.71 | 1216.80 | |
| Deoxyadenosine monophosphate | - | - | - | - | 455.00 | - | 1926.00 | 1204.50 | 198.00 | - | - | - | - | 1566.50 | 1737.20 | 418.00 | - | |
| Deoxycorticosterone | - | - | - | - | 16630.50 | 13932.00 | 17611.71 | 19561.00 | 24820.75 | - | - | - | - | 23809.25 | 24796.29 | 28392.00 | 25544.57 | |
| Deoxycytidine | - | - | - | - | 293.43 | 372.00 | 238.67 | 411.50 | 191.50 | - | - | - | - | 1281.50 | 2595.75 | 2783.00 | 2620.00 | |
| Deoxyguanosine | - | - | - | - | 183492.25 | 8538.00 | 257174.57 | 237859.25 | 196693.25 | - | - | - | - | 154571.43 | 342216.00 | 206774.25 | 418762.00 | |
| Deoxyinosine | - | - | - | - | 390.40 | 952.00 | 907.43 | 801.50 | 573.60 | - | - | - | - | 595.50 | 2723.75 | 1003.71 | 1991.00 | |
| Deoxyuridine | 2388.25 | 2739.67 | 2328.75 | 2194.50 | - | - | - | - | - | 1868.00 | 2759.00 | 2471.75 | 2220.50 | - | - | - | - | |
| DGTP | - | - | - | - | 226.00 | - | - | 434.00 | - | - | - | - | - | 743.14 | 3086.00 | 979.25 | 3468.57 | |
| Diacetyl | 17182.25 | 18357.33 | 17045.00 | 16984.25 | 47168.75 | 52992.00 | 45894.57 | 58966.25 | 48586.00 | 14251.00 | 15093.33 | 17585.50 | 14968.00 | 42412.25 | 53523.75 | 45501.50 | 48535.50 | |
| Dimethylprotoporphyrin IX dimethyl ester | - | - | - | - | 5492.75 | 4112.00 | 3906.29 | 4648.86 | 5103.71 | - | - | - | - | 6936.57 | 5140.57 | 5389.71 | 5450.50 | |
| DL-2-aminooctanoic acid | - | - | - | - | 445.71 | 954.00 | 1098.86 | 536.00 | 485.50 | - | - | - | - | 722.57 | 2866.50 | 912.75 | 1513.75 | |
| DL-Homocystine | 1242.75 | 1414.00 | 1565.71 | 1050.00 | 737.43 | 826.00 | 2036.00 | 1000.00 | 1137.25 | 572.33 | 1315.60 | 1551.50 | 935.00 | 788.67 | 2700.50 | 1562.75 | 1825.25 | |
| Epitestosterone | - | - | - | - | 921.00 | 810.00 | 618.40 | 984.50 | 744.25 | - | - | - | - | 754.00 | 610.67 | 728.50 | 569.20 | |
| Ethanolamine | 7451.50 | 11645.20 | 8651.25 | 9710.75 | 11704.50 | 9932.00 | 9670.57 | 14378.57 | 12221.43 | 5291.00 | 18148.67 | 5577.50 | 7094.57 | 12480.75 | 20704.57 | 9957.14 | 16734.00 | |
| FAD | - | - | - | - | 666.29 | 1184.00 | 1179.14 | 1181.50 | 688.50 | - | - | - | - | 993.50 | 5015.50 | 1504.00 | 3729.25 | |
| Flavin mononucleotide | 608.86 | 426.00 | 520.00 | 495.33 | 1022.75 | 932.00 | 1424.00 | 1128.25 | 842.25 | 762.00 | 1028.00 | 1118.50 | 1328.75 | 972.00 | 1574.00 | 1045.50 | 1288.00 | |
| Gallic acid | - | - | - | - | 624.50 | - | 933.00 | 933.43 | 751.33 | - | - | - | - | 636.33 | 1072.80 | 1307.67 | 1108.86 | |
| Gamma-Caprolactone | - | - | - | - | 9280.40 | 8368.00 | 7716.00 | 8522.33 | 7530.67 | - | - | - | - | 6608.67 | 8518.33 | 7390.80 | 7763.00 | |
| Gamma-Glutamylcysteine | - | - | - | - | 6933.50 | 13486.00 | 14868.86 | 8167.50 | 9477.00 | - | - | - | - | 9428.25 | 1315.00 | 1328.50 | 1402.25 | |
| Gamma-terpinene | 876.50 | 702.00 | 639.71 | 694.00 | 593.50 | 776.00 | 602.00 | 916.25 | 794.67 | 841.25 | 1062.00 | 823.75 | 816.00 | 409.14 | 955.14 | 668.29 | 402.00 | |
| Glucaric acid | - | - | - | - | 1027.00 | - | 1508.00 | - | - | - | - | - | - | 1612.00 | 2060.00 | 2274.00 | 2017.00 | |
| Glucosamine | - | - | - | - | 1629.50 | 3034.00 | 2726.29 | 1495.50 | 2031.25 | - | - | - | - | 789.14 | 5472.50 | 1026.50 | 1970.75 | |
| Glucosamine 6-sulfate | 1704.25 | 1524.40 | 1419.25 | 1179.33 | 1344.00 | - | 1804.00 | 1947.25 | 2428.50 | 1712.25 | 1790.00 | 1900.25 | 1964.57 | 2710.00 | 1894.40 | 2110.40 | 2024.00 | |
| Glutaric acid | 949.50 | 986.33 | 948.50 | 895.25 | 658.75 | 828.00 | 1275.43 | 1157.14 | 1270.00 | 1046.50 | 1177.33 | 1233.00 | 1214.75 | 1975.75 | 1802.50 | 1675.14 | 1986.75 | |
| Glutathione | 30917.00 | 29650.33 | 17504.75 | 56249.75 | 722695.75 | 2199478.00 | 2484497.43 | 1534593.25 | 1650029.50 | 34077.50 | 121061.67 | 68310.50 | 151667.25 | 1401945.75 | 2440369.25 | 1513465.00 | 2456242.00 | |
| Glycerol | 2322.75 | 2177.33 | 2350.86 | 2243.75 | 1357.50 | 1542.00 | 1274.57 | 1190.25 | 932.25 | 2210.57 | 2256.00 | 2132.50 | 2184.75 | 1129.00 | 859.25 | 1303.75 | 1169.50 | |
| Glycerophosphocholine | 1009.14 | 672.00 | 676.29 | 874.50 | 21022.25 | 12872.00 | 14139.43 | 9941.43 | 14514.25 | 2108.00 | 801.60 | 1165.20 | 1415.71 | 22542.50 | 4772.00 | 11884.50 | 13736.75 | |
| Glycine | 162957.75 | 216428.67 | 189980.29 | 154344.25 | 44142.00 | - | 99688.00 | 117673.00 | 81764.00 | 174610.75 | 107844.00 | 179812.75 | 207936.25 | 122.00 | 2966.40 | 64473.00 | 82910.00 | |
| Glycocholic acid | - | - | - | - | 777.75 | 1160.00 | 996.57 | 1191.25 | 798.75 | - | - | - | - | 544.86 | 836.25 | 789.60 | 473.14 | |
| Glycyl-L-leucine | 578.25 | 1165.67 | 613.50 | 622.00 | 1017.75 | 536.00 | 1445.14 | 1720.75 | 987.75 | 507.50 | 1815.67 | 1466.00 | 1582.00 | 1094.29 | 3930.00 | 827.14 | 2410.29 | |
| Glycylproline | - | - | - | - | 852.50 | 1158.00 | 587.14 | 696.25 | 688.00 | - | - | - | - | 840.75 | 1563.75 | 613.00 | 1380.50 | |
| Guanidinosuccinic acid | - | - | - | - | 1848.00 | 232.00 | 1217.14 | 1765.75 | 1109.33 | - | - | - | - | 665.00 | 1190.00 | 634.00 | 244.00 | |
| Guanine | 59966.25 | 74627.00 | 62574.25 | 58329.50 | 32084.00 | 67192.00 | 75861.14 | 59591.25 | 46939.00 | 42547.00 | 59341.00 | 68674.50 | 54891.71 | 65927.14 | 146383.75 | 67590.00 | 268310.75 | |
| Guanosine | 113259.50 | 123879.00 | 114809.25 | 85264.75 | 9800.25 | 34384.00 | 36232.29 | 24420.50 | 18005.50 | 172022.25 | 205734.00 | 187476.50 | 200816.75 | 25941.43 | 99562.00 | 33895.75 | 144180.50 | |
| Guanosine 5^-diphosphate | 2974.25 | 3414.40 | 2488.75 | 4007.50 | 4151.25 | 9458.00 | 12766.29 | 9524.50 | 5485.25 | 2143.50 | 4877.20 | 5389.75 | 4112.25 | 6621.33 | 11350.00 | 7941.25 | 7319.25 | |
| Guanosine 5^-triphosphate | - | - | - | - | 2640.50 | 1834.00 | 2546.00 | 2279.71 | 1899.00 | - | - | - | - | 2082.67 | 2187.25 | 3814.50 | 1033.67 | |
| Guanosine monophosphate | 982.00 | 1438.33 | 1089.25 | 1159.50 | 1273.50 | 2346.00 | 1710.67 | 983.00 | 741.71 | 23693.71 | 3905.00 | 2691.50 | 36130.29 | 1706.50 | 1523.50 | 1146.50 | 6246.00 | |
| Hippuric acid | 9510.25 | 11734.33 | 13523.25 | 11363.25 | - | - | - | - | - | 5629.75 | 7829.67 | 5683.25 | 5482.00 | - | - | - | - | |
| Homocitrulline | 2896.86 | 2464.50 | 2432.33 | 2633.20 | 2180.67 | 2216.00 | 2088.00 | 2219.43 | 2193.67 | 2984.00 | 2767.20 | 3100.80 | 2380.80 | 2282.80 | 2161.00 | 2225.60 | 2305.67 | |
| Homogentisic acid | 1629.20 | 2734.00 | 2135.71 | 2257.33 | - | - | - | - | - | 1335.33 | 2102.00 | 2041.00 | 2540.67 | - | - | - | - | |
| Hydroxyisocaproic acid | 18850.00 | 16545.33 | 17284.25 | 16996.75 | 23912.75 | 22572.00 | 22198.57 | 24871.50 | 21905.00 | 15109.50 | 13763.00 | 18236.00 | 15344.25 | 22018.75 | 19883.75 | 20950.50 | 21116.00 | |
| Hydroxyoctanoic acid | 2489.00 | 2560.67 | 2500.75 | 2337.00 | 2732.75 | 2672.00 | 2674.57 | 2851.00 | 2591.00 | 1984.00 | 1995.33 | 2562.25 | 2109.00 | 2553.25 | 2299.25 | 2229.75 | 2454.00 | |
| Hyodeoxycholic acid | 1055.00 | 1008.00 | 1670.25 | 1596.00 | 1299.00 | 1120.00 | 1227.71 | 1595.50 | 1225.25 | 1320.50 | 1482.80 | 1720.50 | 1518.50 | 1038.75 | 1235.00 | 1016.75 | 811.25 | |
| Hypoxanthine | 12555.00 | 12447.00 | 12097.50 | 10803.00 | 253083.00 | 545792.00 | 610129.14 | 505838.75 | 434317.75 | 7897.50 | 12135.33 | 14432.25 | 11008.00 | 389878.25 | 1121324.75 | 661891.00 | 1105821.25 | |
| Indole | 23403.00 | 23330.00 | 23444.75 | 15784.00 | 5702.50 | 4772.00 | 4232.86 | 5003.25 | 3907.25 | 26633.25 | 36585.00 | 27906.00 | 26024.25 | 8899.25 | 9537.75 | 8346.00 | 10241.00 | |
| Indoleacetic acid | 6793.25 | 17345.00 | 17163.50 | 12613.25 | 23118.25 | 33652.00 | 28114.57 | 36810.00 | 25029.25 | 6714.00 | 17769.67 | 11737.25 | 12587.00 | 7252.75 | 50193.00 | 28804.50 | 33837.25 | |
| Indoleacrylic acid | 101221.00 | 104491.33 | 110122.25 | 75746.75 | - | - | - | - | - | 129885.25 | 164584.00 | 124953.00 | 120251.50 | - | - | - | - | |
| Inosine | 135360.00 | 147153.67 | 139787.50 | 103538.00 | 68289.50 | 173500.00 | 195804.57 | 152048.50 | 124764.00 | 103191.00 | 186038.33 | 188947.75 | 152556.00 | 119020.75 | 626983.75 | 245074.25 | 562262.50 | |
| Inosinic acid | - | - | - | - | - | - | 116.00 | - | - | - | - | - | - | 204.00 | 1400.00 | - | 11813.50 | |
| Isobutyric acid | 105379.25 | 127590.33 | 92914.50 | 137843.00 | 193893.25 | 211736.00 | 183846.57 | 240974.00 | 199358.75 | 127609.75 | 89842.00 | 133229.75 | 113962.00 | 158262.50 | 201078.25 | 175288.25 | 182439.00 | |
| Isocaproic acid | 5893.75 | 6763.67 | 6314.25 | 6398.00 | 7277.50 | 8608.00 | 7120.86 | 7899.50 | 6784.75 | 4432.00 | 4850.00 | 5459.50 | 5000.00 | 7075.00 | 6181.25 | 6474.00 | 6937.25 | |
| Isovalerylcarnitine | 795.33 | 23682.33 | 563.50 | 9361.25 | 5810.50 | 13446.00 | 12140.00 | 2190.33 | 12855.75 | 1122.33 | 40414.00 | 1277.14 | 17266.75 | 2246.57 | 90050.00 | 9514.50 | 42779.00 | |
| Isovalerylglycine | - | - | - | - | 2461.25 | 1700.00 | 1862.00 | 2881.00 | 1341.00 | - | - | - | - | 1104.75 | 1549.75 | 1194.00 | 1010.75 | |
| Kaempferol | - | - | - | - | 536.00 | - | 574.00 | 629.14 | 436.57 | - | - | - | - | 536.29 | 2369.71 | 445.60 | 1996.25 | |
| Ketoleucine | - | - | - | - | 1818.00 | 1482.00 | 1308.50 | 1630.00 | 1235.60 | - | - | - | - | 1608.00 | 922.86 | 1539.00 | 1276.67 | |
| L-Acetylcarnitine | 2143.75 | 1935.67 | 2117.25 | 1581.75 | 89304.25 | 90960.00 | 160972.86 | 123776.75 | 92235.00 | 2834.75 | 1810.00 | 2480.50 | 2114.25 | 69063.75 | 272069.75 | 138695.75 | 115950.00 | |
| L-Arginine | 762.29 | 822.67 | 790.75 | 569.25 | 861.50 | - | 734.29 | 811.25 | 935.75 | 1270.86 | 1288.00 | 1361.25 | 1281.71 | 1126.33 | 1826.50 | 1337.25 | 1796.86 | |
| L-Aspartic acid | - | - | - | - | 1379.00 | - | 1602.33 | 1403.50 | 1568.29 | - | - | - | - | 1162.29 | 3259.50 | 1409.71 | 2345.75 | |
| L-Aspartyl-L-phenylalanine | 756.00 | 980.67 | 843.00 | 764.25 | 946.75 | 838.00 | 644.00 | 841.71 | 920.33 | 933.25 | 1044.67 | 1206.25 | 1117.25 | 817.20 | 4108.50 | 825.43 | 2335.25 | |
| L-Carnitine | - | - | - | - | 468.75 | 1146.00 | 1112.57 | 731.75 | 715.50 | - | - | - | - | 527.50 | 3512.25 | 998.25 | 1813.25 | |
| L-Dopa | - | - | - | - | 385.00 | 354.00 | 313.71 | 426.50 | 462.00 | - | - | - | - | 2095.50 | 720.50 | 480.75 | 467.50 | |
| Leucinic acid | 26482.50 | 25013.67 | 25445.50 | 27093.75 | 35712.50 | 39448.00 | 31410.29 | 35504.25 | 31769.50 | 22418.00 | 20985.67 | 25816.25 | 22575.00 | 33104.75 | 28880.25 | 29438.75 | 30504.25 | |
| L-Glutamic acid | 851.00 | 1745.67 | 970.50 | 1132.25 | 2144.00 | 6572.00 | 5816.57 | 3289.25 | 2951.25 | 1088.00 | 2738.00 | 2431.00 | 2588.25 | 1594.67 | 3742.00 | 2293.50 | 2091.50 | |
| L-Glutamine | 667.75 | 1293.67 | 735.00 | 764.25 | 703.25 | 782.00 | 719.71 | 734.33 | 823.25 | 844.25 | 1979.00 | 2160.50 | 2225.50 | 459.67 | 1490.75 | 1140.00 | 1752.50 | |
| L-Histidine | - | - | - | - | 150.67 | 192.00 | 261.60 | 153.67 | 298.50 | - | - | - | - | 127.71 | 1193.75 | 1065.33 | 1590.86 | |
| Linoleic acid | 1057.00 | 882.67 | 903.00 | 957.00 | 1573.25 | 3330.00 | 3602.29 | 2700.25 | 2224.50 | 1354.50 | 1351.33 | 1308.25 | 1474.25 | 957.25 | 1708.75 | 1213.25 | 891.50 | |
| L-Kynurenine | 1649.25 | 1354.67 | 1774.50 | 1183.50 | 704.50 | 576.00 | 520.00 | 788.25 | 625.25 | 2048.50 | 7387.67 | 4265.25 | 5360.75 | 1666.50 | 2536.75 | 1790.75 | 3377.50 | |
| L-Leucine | 16922.50 | 18287.33 | 16083.50 | 10950.25 | 18818.00 | - | 23313.00 | 23921.25 | 13737.25 | 20268.75 | 18076.50 | 16478.25 | 19398.86 | 18964.00 | 41566.86 | 20597.14 | 26811.00 | |
| L-Malic acid | 9160.25 | 11253.67 | 9427.75 | 9475.75 | - | - | - | - | - | 5684.75 | 9078.33 | 10212.00 | 5376.00 | - | - | - | - | |
| L-Methionine | 10481.50 | 6249.33 | 7584.25 | 3176.75 | - | - | - | - | - | 10806.75 | 14247.67 | 13389.00 | 9499.25 | - | - | - | - | |
| L-Norleucine | 12801.25 | 18624.00 | 16378.25 | 15731.75 | 15084.00 | 14866.00 | 16483.14 | 15828.00 | 12833.00 | 10553.50 | 13623.33 | 12177.00 | 10209.75 | 18819.00 | 24498.75 | 21368.50 | 24706.25 | |
| L-Phenylalanine | 17173.25 | 15775.33 | 13639.75 | 14433.25 | 93908.25 | 77894.00 | 78784.00 | 83642.50 | 64574.75 | 14753.00 | 33120.33 | 16797.50 | 19079.25 | 205340.50 | 176797.00 | 178310.50 | 235880.50 | |
| L-Proline | 1062.80 | 1329.60 | 888.40 | 799.20 | 680.25 | 1058.00 | 911.43 | 839.50 | 843.75 | 785.00 | 1744.00 | 1344.57 | 1545.75 | 451.50 | 1607.00 | 884.75 | 1031.14 | |
| L-Tryptophan | 17312.50 | 19744.33 | 19542.75 | 11989.50 | 342.67 | - | 604.67 | 422.25 | 523.25 | 22687.25 | 29180.33 | 22013.25 | 21579.25 | 276.57 | 1394.00 | 400.86 | 1404.50 | |
| L-Tyrosine | 11664.00 | 14675.67 | 14682.86 | 8247.25 | 2295.75 | 3450.00 | 3827.43 | 2637.50 | 2636.25 | 19990.29 | 11802.50 | 14869.14 | 19268.67 | 2796.50 | 37877.25 | 5459.25 | 26628.25 | |
| L-Valine | 3125.50 | 2641.33 | 2140.00 | 1514.00 | 1913.50 | 1156.00 | 1099.71 | 916.25 | 1285.00 | 3877.00 | 4547.67 | 2302.75 | 3962.50 | 2144.00 | 1793.25 | 1598.00 | 2372.00 | |
| Maltotetraose | - | - | - | - | 847.00 | - | 744.00 | 963.50 | - | - | - | - | - | 1317.00 | 654.00 | - | 1132.67 | |
| Mannose 6-phosphate | - | - | - | - | 746.00 | - | 1182.67 | 904.00 | 842.00 | - | - | - | - | 674.86 | 1852.40 | 867.50 | 2005.67 | |
| m-Coumaric acid | 8713.43 | 11870.80 | 10035.14 | 7196.67 | 35715.71 | 150.00 | 42717.71 | 56541.00 | 40109.33 | 12747.71 | 8166.50 | 8838.00 | 11026.29 | 232.67 | 79469.00 | 28371.20 | 45578.00 | |
| Medroxyprogesterone | 12613.00 | 7674.00 | 6550.67 | 9247.50 | 13419.25 | 22798.00 | 30360.00 | 15561.00 | 14802.50 | 20360.00 | 13061.67 | 16370.75 | 15698.75 | 7789.75 | 10304.50 | 9748.00 | 9577.00 | |
| Melatonin | 10695.75 | 10244.33 | 10452.25 | 10562.75 | 4024.25 | 2908.00 | 2979.14 | 3651.50 | 3621.50 | 11991.75 | 9941.33 | 12513.75 | 10723.25 | 3841.00 | 2754.00 | 3084.50 | 3516.00 | |
| Mesoporphyrin IX | - | - | - | - | 1157.75 | 1102.00 | 1126.57 | 1301.50 | 1300.50 | - | - | - | - | 1250.75 | 1105.71 | 1181.00 | 996.00 | |
| Methylhippuric acid | 2150.25 | 2186.67 | 2911.00 | 1920.00 | - | - | - | - | - | 3395.50 | 3720.67 | 4795.50 | 4136.00 | - | - | - | - | |
| Methyl propenyl ketone | - | - | - | - | 1012.00 | 404.00 | 341.14 | 1417.43 | 736.00 | - | - | - | - | 741.25 | 867.25 | 1196.57 | 927.75 | |
| Mevalonic acid | 5425.00 | 4077.67 | 4512.75 | 4703.50 | 1677.25 | 1366.00 | 787.71 | 1073.75 | 1159.71 | 4376.00 | 4367.33 | 4419.00 | 3766.00 | 1550.50 | 637.00 | 971.50 | 667.00 | |
| Myristic acid | 939.75 | 1385.00 | 1309.71 | 1139.00 | 2323.75 | 2474.00 | 2199.43 | 2558.25 | 2336.75 | 770.00 | 1345.67 | 1065.25 | 1020.00 | 1919.25 | 2355.25 | 2116.00 | 1656.50 | |
| N6-Acetyl-L-lysine | - | - | - | - | 507.25 | 364.00 | 593.33 | 505.25 | 598.00 | - | - | - | - | 404.00 | 4327.00 | 718.86 | 802.80 | |
| N-Acetyl-D-glucosamine | - | - | - | - | 1473.00 | 1212.00 | 3382.29 | 1450.25 | 2632.75 | - | - | - | - | 2765.00 | 11752.50 | 3875.75 | 6057.75 | |
| N-Acetylglutamic acid | 964.00 | 1221.33 | 1147.43 | 942.29 | - | - | - | - | - | 1174.25 | 718.00 | 991.14 | 1610.57 | - | - | - | - | |
| N-Acetyl-L-alanine | 3764.50 | 3589.67 | 2981.75 | 3394.50 | 5491.75 | 4126.00 | 6150.57 | 5512.75 | 5148.75 | 2477.75 | 4078.00 | 3102.00 | 3459.00 | 3831.25 | 4809.50 | 4147.00 | 3996.00 | |
| N-Acetyl-L-phenylalanine | - | - | - | - | 1057.00 | 646.00 | 513.14 | 592.50 | 641.75 | - | - | - | - | 2447.25 | 6514.25 | 7555.75 | 6309.25 | |
| N-Acetylneuraminic acid | - | - | - | - | - | - | 134.00 | - | 140.00 | - | - | - | - | 1787.00 | 562.00 | 1583.14 | 1793.25 | |
| N-Acetylputrescine | - | - | - | - | 3372.00 | 3078.00 | 2526.86 | 3369.75 | 2669.00 | - | - | - | - | 1996.29 | 2122.50 | 2543.50 | 2144.75 | |
| N-Acetylserotonin | 871.33 | 1165.20 | 956.00 | 1104.33 | 1087.67 | - | 1023.33 | 1701.20 | 1245.60 | 897.14 | 1099.33 | 900.50 | 781.00 | 1498.29 | 937.00 | 1048.86 | 887.75 | |
| NADH | - | - | - | - | 975.43 | - | 1463.33 | 2215.67 | 877.43 | - | - | - | - | 1277.00 | 11717.14 | 5299.43 | 7034.50 | |
| Niacinamide | 22538.50 | 31023.00 | 24923.50 | 19311.25 | 19767.60 | 9150.00 | 11701.50 | 13005.00 | 18644.00 | 13631.00 | 25099.33 | 32106.00 | 15919.50 | 35826.50 | 46137.67 | 41477.75 | 38289.71 | |
| Nicotinuric acid | 1306.00 | 1351.67 | 1494.57 | 1425.14 | 727.00 | - | 1393.00 | 1611.60 | 1282.00 | 1174.25 | 1346.50 | 1332.25 | 1587.14 | - | 349.00 | 698.00 | 1289.33 | |
| N-Methylnicotinamide | 2924.00 | 2845.67 | 2918.00 | 2705.75 | - | - | - | - | - | 3265.25 | 3348.67 | 3202.25 | 3250.75 | - | - | - | - | |
| Norepinephrine | - | - | - | - | 1237.71 | 134.00 | 2927.60 | 2139.20 | 1538.57 | - | - | - | - | 186.80 | 1448.00 | 718.00 | 487.00 | |
| Normetanephrine | 2639.75 | 496.67 | 2276.25 | 596.86 | 34449.50 | 21980.00 | 21789.43 | 37961.25 | 17232.00 | 1621.75 | 440.67 | 2375.50 | 569.71 | 11927.75 | 16898.50 | 11398.00 | 8376.75 | |
| Nutriacholic acid | 1695.00 | 2381.33 | 3786.00 | 5888.75 | 1177.14 | 1332.00 | 1111.14 | 1383.75 | 1189.60 | 1721.25 | 2205.33 | 2757.75 | 2397.50 | 5193.00 | 1582.00 | 3688.80 | 4340.00 | |
| o-Cresol | - | - | - | - | 8297.14 | 212.00 | 8476.00 | 12068.00 | 8373.67 | - | - | - | - | 221.43 | 15471.43 | 6836.00 | 1631.14 | |
| Oleanolic acid | 1307.00 | 1001.00 | 797.00 | 1008.00 | 1655.00 | 374.00 | 1444.33 | 1512.29 | 2790.50 | 578.00 | 769.00 | 602.29 | 746.00 | 1108.50 | 962.00 | 1629.00 | 1383.50 | |
| o-Tyrosine | 937.00 | 1025.33 | 764.86 | 801.75 | 1827.75 | 980.00 | 1025.14 | 1615.75 | 1399.14 | 831.75 | 1720.00 | 1413.75 | 1282.25 | 4452.00 | 3292.00 | 2824.00 | 3734.75 | |
| Oxalacetic acid | 1816.50 | 1381.33 | 3294.50 | 3385.25 | - | - | - | - | - | 1127.75 | 1875.33 | 1354.75 | 1308.25 | - | - | - | - | |
| Oxypurinol | 2660.75 | 4972.00 | 3407.50 | 2786.00 | 1166.00 | 1500.00 | 1230.00 | 1714.50 | 894.25 | 2363.75 | 12364.33 | 10471.25 | 5510.75 | 1151.43 | 26371.75 | 1774.00 | 7098.25 | |
| Pantothenic acid | 33522.00 | 5156.33 | 33920.25 | 7029.50 | 309686.50 | 173890.00 | 176441.71 | 291100.50 | 149070.00 | 18831.50 | 5749.33 | 29318.50 | 5462.50 | 157156.50 | 171340.75 | 153559.25 | 123150.50 | |
| PC(16:0/16:0) | 19674.00 | 29860.33 | 18925.50 | 20987.67 | 9285.75 | 3682.00 | 700.00 | 2125.20 | 6597.71 | 19019.20 | 21816.33 | 25920.00 | 26854.50 | 12797.75 | 11748.50 | 5787.25 | 10182.00 | |
| PC(18:1(9Z)/18:1(9Z)) | - | - | - | - | 8965.43 | 44180.00 | 28439.43 | 1546.50 | 1324.00 | - | - | - | - | 6398.57 | 16489.75 | 15762.00 | 9673.25 | |
| Perillic acid | 5459.75 | 6155.00 | 4220.86 | 4944.25 | 5377.50 | 5448.00 | 5648.57 | 5612.00 | 5667.25 | 5480.25 | 5342.33 | 5453.75 | 5574.75 | 5523.00 | 5791.75 | 5648.25 | 5297.00 | |
| Phenol | 27795.50 | 23454.33 | 27226.25 | 20541.50 | 1642.75 | 1374.00 | 1675.14 | 1767.00 | 1707.00 | 38138.75 | 26189.67 | 30950.25 | 26202.50 | 1759.50 | 1764.50 | 1629.25 | 1718.00 | |
| Phenylacetaldehyde | 29927.50 | 32204.33 | 33342.33 | 31892.75 | 35658.75 | 35390.00 | 36354.86 | 36920.00 | 35321.75 | 30209.75 | 31304.33 | 32256.25 | 30760.25 | 35502.50 | 35990.00 | 35581.50 | 37103.50 | |
| Phenylacetic acid | 16622.75 | 19289.33 | 15145.00 | 15538.25 | 2668.00 | 2522.00 | 2544.00 | 3416.75 | 2286.00 | 10746.00 | 25132.33 | 13142.75 | 18793.00 | 2913.75 | 2511.25 | 2857.50 | 2567.50 | |
| Phenylpropanolamine | 2371.75 | 2114.67 | 2351.25 | 2048.50 | 3187.25 | 3256.00 | 2356.29 | 3024.25 | 2980.00 | 2905.50 | 2045.67 | 2612.75 | 2717.50 | 2918.00 | 2671.50 | 2930.25 | 3210.00 | |
| Phosphoric acid | 815.75 | 1385.67 | 1024.25 | 1188.25 | 829.25 | 1106.00 | 813.71 | 1146.50 | 885.75 | 534.25 | 909.33 | 615.50 | 693.50 | 1082.50 | 1200.25 | 1338.25 | 857.25 | |
| Phosphorylcholine | 1387.75 | 2317.00 | 2273.50 | 1934.25 | 1686.75 | 1902.00 | 1864.00 | 2088.25 | 1644.25 | 1180.25 | 1756.33 | 1235.75 | 1481.50 | 1490.25 | 1683.75 | 1718.00 | 1564.50 | |
| Picolinic acid | 1902.00 | 3863.33 | 2198.25 | 3275.00 | 2026.25 | 810.00 | 4942.86 | 2741.75 | 3358.00 | 12096.75 | 20719.67 | 12514.00 | 19134.00 | 5413.75 | 35691.50 | 7362.00 | 12582.25 | |
| Pipecolic acid | 3894.50 | 4157.00 | 4580.50 | 3242.00 | - | - | - | - | - | 2421.75 | 3117.33 | 2836.50 | 3846.25 | - | - | - | - | |
| p-Octopamine | 2509.00 | 2296.33 | 2326.50 | 2243.50 | 4207.25 | 2560.00 | 2544.29 | 2513.00 | 3025.25 | 2747.50 | 1829.67 | 2188.50 | 2291.25 | 3143.00 | 2970.00 | 2743.75 | 3081.25 | |
| Pregnenolone | 16509.50 | 20355.67 | 18637.71 | 19588.75 | 19534.25 | 20212.00 | 18375.71 | 21473.50 | 19282.50 | 14606.75 | 18946.33 | 17959.75 | 14692.75 | 16734.25 | 20263.75 | 18627.00 | 19031.50 | |
| Pregnenolone sulfate | - | - | - | - | 3355.71 | 3978.00 | 3846.67 | 4698.50 | 3744.50 | - | - | - | - | 3485.25 | 3636.75 | 2369.71 | 2910.25 | |
| Propanal | 966.29 | 1171.67 | 1221.25 | 1237.50 | 1354.25 | 1644.00 | 1590.57 | 1773.50 | 1611.14 | 989.00 | 853.60 | 1166.00 | 808.50 | 1411.25 | 1830.75 | 1709.00 | 1624.25 | |
| Propionic acid | 308805.75 | 316923.00 | 336483.25 | 305688.00 | 2976.75 | 2442.00 | 1834.86 | 3720.75 | 2577.75 | 360241.75 | 306882.33 | 346133.75 | 317949.00 | 3243.75 | 530.29 | 582.00 | 598.50 | |
| Pyridine | 1624.50 | 2290.00 | 1863.75 | 1724.50 | 6054.50 | 17842.00 | 14265.71 | 9588.75 | 7893.50 | 1888.00 | 4314.00 | 3344.75 | 2920.86 | 6519.75 | 17226.00 | 8998.75 | 19778.50 | |
| Pyridoxal 5^-phosphate | - | - | - | - | 1760.50 | 658.00 | 2662.57 | 3097.25 | 2236.00 | - | - | - | - | 1482.50 | 3461.25 | 1871.00 | 1540.75 | |
| Pyridoxamine | - | - | - | - | 1858.50 | 190.00 | 135.00 | 160.33 | 1951.25 | - | - | - | - | 190.86 | 1948.50 | 256.50 | 180.86 | |
| Pyrocatechol | - | - | - | - | 3712.75 | 3100.00 | 2874.57 | 5145.75 | 3776.75 | - | - | - | - | 4064.00 | 3883.00 | 4128.50 | 3246.75 | |
| Pyroglutamic acid | 385201.75 | 418517.67 | 360600.50 | 339612.50 | 210138.50 | 115324.00 | 78661.14 | 196816.00 | 136175.25 | 359399.25 | 254514.67 | 401757.25 | 409838.25 | 175309.50 | 67442.50 | 144296.50 | 49796.75 | |
| Pyruvaldehyde | 15073.25 | 15228.67 | 14219.75 | 15737.50 | 16164.75 | 15814.00 | 14083.14 | 15904.50 | 15119.75 | 12592.75 | 14380.33 | 14585.25 | 13094.25 | 12624.50 | 15323.75 | 13919.75 | 14698.25 | |
| Quinone | - | - | - | - | 1072.00 | 872.00 | 807.71 | 1323.25 | 1276.50 | - | - | - | - | 879.75 | 1109.50 | 1087.25 | 1100.00 | |
| Ribothymidine | 5281.50 | 8443.67 | 9997.00 | 5170.50 | - | - | - | - | - | 2264.25 | 7348.00 | 3322.00 | 4612.00 | - | - | - | - | |
| Saccharopine | 4324.50 | 1985.67 | 3064.29 | 3598.75 | 1388.00 | 1092.00 | 1235.14 | 1177.00 | 1309.00 | 3542.00 | 6236.00 | 4525.75 | 7374.50 | 1308.50 | 1560.25 | 1259.00 | 1516.25 | |
| S-Adenosylhomocysteine | 31436.25 | 35823.67 | 32102.00 | 22765.50 | 4992.57 | - | 19096.33 | 10855.00 | 8964.33 | 39630.00 | 46465.00 | 60621.75 | 64258.00 | 5779.43 | 18170.75 | 10298.86 | 26411.50 | |
| Sebacic acid | 18829.75 | 17328.00 | 15872.00 | 19102.75 | 26211.75 | 27408.00 | 23715.60 | 24733.00 | 22264.75 | 17203.25 | 16111.67 | 19575.00 | 17516.75 | 21137.43 | 23533.00 | 17495.50 | 19773.50 | |
| Senecioic acid | - | - | - | - | 1083.50 | 878.00 | 902.00 | 1397.25 | 1015.75 | - | - | - | - | 425.25 | 742.50 | 735.14 | 379.50 | |
| Spermine | 708.80 | 772.50 | 575.00 | 766.86 | 50012.25 | 129982.00 | 87823.14 | 75620.00 | 55331.75 | 910.25 | 1181.20 | 1050.00 | 1065.00 | 35597.50 | 34948.50 | 44358.50 | 81690.25 | |
| Sphinganine | 233.33 | 190.67 | 230.80 | 176.80 | 399.67 | 1730.00 | 1830.80 | 14902.67 | 4719.33 | 3723.25 | 307.33 | 1299.43 | 2716.75 | 276.00 | 2099.71 | 1225.00 | 248.00 | |
| Sphingosine | 1604.25 | 2081.50 | 1880.86 | 1740.25 | 1675.75 | 1662.00 | 1725.14 | 2032.00 | 1948.50 | 1208.50 | 2392.00 | 3130.00 | 2261.00 | 2372.86 | 2924.75 | 3780.25 | 2986.50 | |
| Stearic acid | 8165.50 | 4833.67 | 5705.25 | 5983.50 | 4207.75 | 3484.00 | 3610.57 | 3767.75 | 3598.00 | 4617.00 | 5454.67 | 5021.00 | 4485.00 | 3873.00 | 3312.25 | 4384.75 | 4182.50 | |
| Succinic acid | 1705.00 | 1755.33 | 1624.25 | 1288.75 | - | - | - | - | - | 4747.25 | 1679.67 | 1949.50 | 3501.25 | - | - | - | - | |
| Succinylacetone | 3494.50 | 4374.00 | 5221.25 | 4986.25 | 2640.00 | 3072.00 | 2634.86 | 2169.75 | 2234.75 | 3604.50 | 2676.33 | 3348.25 | 3238.50 | 2182.75 | 2728.25 | 2611.00 | 2444.50 | |
| Taurodeoxycholic acid | 2317.14 | 2217.67 | 2039.43 | 2028.29 | - | - | - | - | - | 2417.33 | 1918.67 | 2089.71 | 2164.86 | - | - | - | - | |
| Thymidine | 1431.25 | 2431.67 | 1572.00 | 1303.50 | 1473.75 | 3086.00 | 1994.00 | 2628.25 | 1874.25 | 493.25 | 1577.60 | 586.50 | 1590.75 | 1795.50 | 1789.50 | 1366.75 | 1494.75 | |
| Tiglylglycine | 1508.75 | 1156.33 | 1464.67 | 1433.75 | 776.00 | 540.00 | 818.86 | 801.50 | 851.75 | 1877.50 | 2157.00 | 2024.25 | 2419.25 | 747.00 | 959.75 | 728.86 | 932.00 | |
| Trans-Cinnamic acid | - | - | - | - | 3329.25 | 1950.00 | 1979.14 | 2743.00 | 2072.75 | - | - | - | - | 5602.25 | 5672.50 | 5350.00 | 6302.00 | |
| Traumatic acid | 1121.50 | 1184.67 | 1344.29 | 1045.25 | 1173.60 | 976.00 | 1103.50 | 1285.00 | 997.25 | 980.00 | 1179.67 | 1166.75 | 1251.75 | 1991.43 | 908.00 | 2356.29 | 2120.25 | |
| Triethylamine | 1056.00 | 643.33 | 560.29 | 314.33 | - | - | - | - | - | 910.29 | 846.40 | 1150.00 | 1215.14 | - | - | - | - | |
| Trimethylamine | 1172.25 | 797.00 | 957.00 | 786.00 | 6640.25 | 11072.00 | 16205.71 | 10449.25 | 8145.75 | 1048.57 | 2994.00 | 1428.75 | 1846.25 | 4909.75 | 27587.25 | 12592.57 | 12807.43 | |
| Tryptophanol | 3602.50 | 3952.00 | 3867.50 | 3772.25 | 745.20 | 1606.00 | 690.57 | 768.40 | 950.67 | 5319.50 | 3920.33 | 4405.50 | 4493.50 | 740.00 | 1045.50 | 1890.00 | 963.25 | |
| Uracil | 26268.00 | 31473.00 | 30404.29 | 23317.33 | 156.00 | 6676.00 | 998.57 | 350.40 | 270.67 | 9945.14 | 21129.20 | 33493.14 | 22248.67 | 269.33 | 1392.75 | 347.14 | 592.50 | |
| Urea | - | - | - | - | 825.25 | 1044.00 | 756.29 | 1406.75 | 881.75 | - | - | - | - | 755.00 | 701.75 | 845.50 | 738.50 | |
| Ureidopropionic acid | 754.50 | 1078.80 | 1151.67 | 1000.00 | 307.60 | 446.00 | 384.29 | 241.33 | 338.67 | 1367.00 | 1760.00 | 1870.75 | 2127.50 | 183.50 | 2253.50 | 331.00 | 1569.71 | |
| Uric acid | - | - | - | - | 1360.00 | - | 1296.00 | 1708.50 | - | - | - | - | - | 286.00 | 1394.00 | - | 636.00 | |
| Uridine | 22802.75 | 16358.33 | 11853.25 | 17737.75 | 1733.50 | 10386.00 | 10631.43 | 7623.00 | 5683.00 | 14727.00 | 16106.67 | 15392.50 | 17477.50 | 8740.25 | 6590.25 | 6881.25 | 9040.25 | |
| Urocanic acid | 192311.75 | 189416.33 | 166402.50 | 152272.50 | 728.00 | - | 449.43 | 632.75 | 421.50 | 197022.75 | 170259.67 | 188631.50 | 189134.75 | 1206.00 | 1100.57 | 897.75 | 1029.00 | |
| Vaccenic acid | 3598.75 | 4073.67 | 5978.00 | 5524.25 | - | - | - | - | - | 1893.00 | 5701.33 | 3178.75 | 2433.00 | - | - | - | - | |
| Xanthine | 3206.25 | 4295.67 | 3391.75 | 2861.75 | 2382.00 | 142.00 | 5423.43 | 8044.50 | 6577.33 | 1661.50 | 1891.00 | 2929.25 | 1464.75 | 9618.00 | 42726.80 | 7425.60 | 29505.00 | |
| Xanthosine | 1021.75 | 1908.67 | 1444.00 | 1014.00 | 838.50 | 1666.00 | 1840.00 | 1402.75 | 1212.00 | 913.75 | 4785.00 | 3538.25 | 1929.43 | 4553.50 | 111342.00 | 7497.25 | 75480.00 | |
| Xanthurenic acid | 1367.33 | 1167.33 | 1481.75 | 1406.57 | - | - | - | - | - | 1251.20 | 1369.67 | 1154.67 | 1322.80 | - | - | - | - |
Factors:
| F1 | Sample source:Breast cancer cells | Treatment:12 BT combination | Treatment duration:12h |
| F2 | Sample source:Breast cancer cells | Treatment:12 BT control | Treatment duration:12h |
| F3 | Sample source:Breast cancer cells | Treatment:12 BT Q11 | Treatment duration:12h |
| F4 | Sample source:Breast cancer cells | Treatment:12 BT Q13 | Treatment duration:12h |
| F5 | Sample source:Breast cancer cells | Treatment:12 MDA combination | Treatment duration:12h |
| F6 | Sample source:Breast cancer cells | Treatment:12 MDA control | Treatment duration:12h |
| F7 | Sample source:Breast cancer cells | Treatment:12 MDA Control | Treatment duration:12h |
| F8 | Sample source:Breast cancer cells | Treatment:12 MDA Q11 | Treatment duration:12h |
| F9 | Sample source:Breast cancer cells | Treatment:12 MDA Q13 | Treatment duration:12h |
| F10 | Sample source:Breast cancer cells | Treatment:48 BT combination | Treatment duration:48h |
| F11 | Sample source:Breast cancer cells | Treatment:48 BT control | Treatment duration:48h |
| F12 | Sample source:Breast cancer cells | Treatment:48 BT Q11 | Treatment duration:48h |
| F13 | Sample source:Breast cancer cells | Treatment:48 BT Q13 | Treatment duration:48h |
| F14 | Sample source:Breast cancer cells | Treatment:48 MDA combination | Treatment duration:48h |
| F15 | Sample source:Breast cancer cells | Treatment:48 MDA control | Treatment duration:48h |
| F16 | Sample source:Breast cancer cells | Treatment:48 MDA Q11 | Treatment duration:48h |
| F17 | Sample source:Breast cancer cells | Treatment:48 MDA Q13 | Treatment duration:48h |
