Data for ST000390
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | F13 | F14 | F15 | F16 | F17 | F18 | F19 | F20 | F21 | F22 | F23 | F24 | F25 | F26 | F27 | F28 | F29 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1,5-anhydroglucitol | 3160.00 | 1810.00 | 7620.00 | 4017.00 | 9466.00 | 7998.00 | 8386.88 | 5734.00 | 5827.75 | 5883.00 | 4235.00 | 6213.83 | 9511.50 | 8707.00 | 4475.00 | 5202.67 | 7674.00 | 7532.50 | 1932.00 | 2016.00 | 8807.00 | 6058.00 | 4691.67 | 6154.00 | 4608.67 | 7669.00 | 6248.12 | 6131.25 | 6342.00 | |
| 1-hexadecanol | 462.00 | 415.00 | 157.00 | 262.00 | 297.50 | 626.00 | 449.00 | 356.00 | 251.00 | 442.00 | 490.00 | 431.83 | 234.00 | 368.50 | 1143.00 | 326.17 | 598.00 | 250.50 | 409.50 | 413.50 | 624.00 | 314.00 | 346.00 | 317.00 | 455.00 | 307.00 | 462.50 | 405.88 | 312.89 | |
| 1-monopalmitin | 558.00 | 617.00 | 329.00 | 1083.00 | 506.50 | 762.00 | 452.75 | 748.00 | 492.50 | 654.00 | 1525.00 | 497.67 | 476.00 | 297.00 | 1021.00 | 547.83 | 387.50 | 375.50 | 492.00 | 514.00 | 473.00 | 825.00 | 467.33 | 322.00 | 693.33 | 452.00 | 675.25 | 668.62 | 477.56 | |
| 1-monostearin | 960.00 | 508.00 | 517.00 | 933.00 | 724.50 | 920.50 | 807.25 | 530.00 | 544.75 | 455.00 | 1104.00 | 803.50 | 659.50 | 653.50 | 1486.00 | 771.17 | 598.50 | 551.00 | 803.00 | 611.00 | 780.00 | 497.00 | 823.33 | 555.00 | 631.00 | 571.00 | 886.25 | 701.75 | 279.11 | |
| 238267 trisaccharide | 116.00 | 180.00 | 36.00 | 161.00 | 183.50 | 330.00 | 119.25 | 66.00 | 160.38 | 228.00 | 147.00 | 119.33 | 101.50 | 111.00 | 339.00 | 395.67 | 153.50 | 160.00 | 186.50 | 180.00 | 136.00 | 367.00 | 202.67 | 127.00 | 141.00 | 193.00 | 196.62 | 233.62 | 327.56 | |
| 2-aminoadipic acid | 97.00 | 81.00 | 142.00 | 145.00 | 216.00 | 469.00 | 208.88 | 761.00 | 108.38 | 1040.00 | 155.00 | 181.33 | 121.00 | 195.50 | 306.00 | 176.00 | 296.00 | 119.00 | 804.00 | 131.00 | 191.00 | 171.00 | 156.00 | 154.00 | 346.00 | 132.00 | 159.12 | 381.38 | 241.89 | |
| 2-hydroxybutanoic acid | 2697.00 | 1754.00 | 7428.00 | 2681.00 | 7039.50 | 6487.00 | 8626.25 | 3683.00 | 6304.88 | 3396.00 | 1392.00 | 6415.33 | 12269.50 | 12483.50 | 4954.00 | 5573.00 | 13200.50 | 8471.00 | 11727.00 | 11669.50 | 15928.00 | 11483.00 | 8055.67 | 7658.00 | 10310.00 | 8343.00 | 6928.12 | 6352.12 | 7528.44 | |
| 2-hydroxyglutaric acid | 2046.00 | 576.00 | 779.00 | 1217.00 | 526.50 | 807.50 | 582.62 | 997.00 | 779.00 | 1415.00 | 481.00 | 757.00 | 548.00 | 607.00 | 863.00 | 917.67 | 957.50 | 1034.50 | 920.50 | 637.00 | 602.00 | 261.00 | 937.67 | 549.00 | 2038.67 | 888.00 | 481.50 | 1734.75 | 818.67 | |
| 2-ketoisocaproic acid | 452.00 | 387.00 | 195.00 | 402.00 | 569.00 | 511.50 | 408.25 | 284.00 | 345.50 | 381.00 | 439.00 | 518.83 | 365.00 | 455.50 | 1357.00 | 328.33 | 688.50 | 260.00 | 463.00 | 453.50 | 603.00 | 272.00 | 681.67 | 573.00 | 340.00 | 533.00 | 590.25 | 483.25 | 442.22 | |
| 2-monoolein | 324.00 | 487.00 | 173.00 | 701.00 | 277.00 | 369.00 | 353.88 | 221.00 | 269.00 | 281.00 | 699.00 | 292.67 | 181.50 | 267.00 | 575.00 | 275.17 | 244.50 | 198.00 | 214.50 | 371.00 | 398.00 | 255.00 | 252.00 | 198.00 | 408.00 | 260.00 | 391.75 | 433.75 | 254.89 | |
| 2-monopalmitin | 639.00 | 313.00 | 595.00 | 1677.00 | 457.00 | 346.00 | 478.00 | 68.00 | 291.75 | 400.00 | 246.00 | 785.17 | 311.50 | 396.50 | 1862.00 | 459.17 | 218.00 | 133.50 | 197.00 | 181.50 | 255.00 | 231.00 | 527.67 | 576.00 | 383.67 | 354.00 | 532.12 | 424.88 | 419.67 | |
| 2-phenylpropanol NIST | 1143.00 | 149.00 | 395.00 | 794.00 | 411.00 | 384.00 | 389.75 | 419.00 | 312.62 | 179.00 | 877.00 | 547.00 | 603.00 | 224.50 | 534.00 | 477.17 | 432.00 | 381.50 | 434.00 | 379.50 | 251.00 | 164.00 | 484.00 | 163.00 | 434.67 | 252.00 | 420.00 | 281.00 | 354.67 | |
| 3-aminoisobutyric acid | 2134.00 | 850.00 | 1374.00 | 1423.00 | 2009.50 | 1911.50 | 1937.00 | 903.00 | 1525.75 | 1233.00 | 3203.00 | 1608.17 | 961.00 | 1501.50 | 2403.00 | 1948.17 | 1204.50 | 1348.00 | 5876.50 | 3445.50 | 1596.00 | 890.00 | 1845.33 | 2198.00 | 2175.33 | 1876.00 | 1547.50 | 1592.12 | 1811.78 | |
| 3-hydroxybutanoic acid | 1915.00 | 1421.00 | 3954.00 | 1646.00 | 6201.00 | 5808.50 | 8216.50 | 2536.00 | 5871.00 | 2415.00 | 1610.00 | 12240.17 | 5709.50 | 19219.50 | 1791.00 | 10231.50 | 6670.00 | 17548.00 | 34959.00 | 37114.50 | 24940.00 | 17812.00 | 7852.00 | 4014.00 | 10658.67 | 6308.00 | 6344.75 | 7021.75 | 10074.78 | |
| 3-phenyllactic acid | 198.00 | 196.00 | 101.00 | 189.00 | 147.00 | 265.00 | 172.12 | 139.00 | 263.00 | 121.00 | 302.00 | 175.50 | 138.00 | 209.50 | 582.00 | 158.33 | 279.50 | 193.50 | 192.00 | 173.50 | 189.00 | 122.00 | 222.33 | 180.00 | 208.33 | 186.00 | 398.12 | 721.50 | 294.11 | |
| 3-phosphoglycerate | 781.00 | 81.00 | 1558.00 | 2381.00 | 1245.50 | 634.00 | 1183.88 | 207.00 | 364.62 | 455.00 | 215.00 | 1336.67 | 1240.00 | 1210.00 | 973.00 | 365.33 | 498.50 | 503.00 | 1212.50 | 634.50 | 1125.00 | 117.00 | 631.67 | 598.00 | 319.00 | 446.00 | 1242.12 | 548.00 | 637.78 | |
| 4-hydroxybutyric acid | 130.00 | 209.00 | 195.00 | 498.00 | 190.00 | 365.50 | 211.50 | 214.00 | 271.25 | 210.00 | 194.00 | 205.33 | 193.50 | 230.50 | 420.00 | 226.67 | 230.00 | 284.50 | 612.50 | 529.50 | 225.00 | 231.00 | 194.00 | 294.00 | 281.67 | 271.00 | 220.25 | 332.50 | 265.44 | |
| 4-hydroxyproline | 466.00 | 141.00 | 195.00 | 276.00 | 257.00 | 303.50 | 235.50 | 148.00 | 1272.12 | 220.00 | 185.00 | 217.83 | 224.50 | 257.50 | 542.00 | 272.17 | 232.00 | 215.50 | 240.00 | 2477.50 | 233.00 | 187.00 | 1318.33 | 228.00 | 196.00 | 260.00 | 578.25 | 746.12 | 215.44 | |
| 5,6-dihydrouracil | 154.00 | 365.00 | 187.00 | 624.00 | 318.00 | 709.50 | 260.25 | 284.00 | 822.50 | 312.00 | 242.00 | 165.67 | 271.50 | 206.50 | 317.00 | 492.17 | 245.00 | 931.50 | 348.00 | 902.00 | 230.00 | 524.00 | 234.67 | 239.00 | 500.00 | 847.00 | 306.88 | 562.75 | 460.56 | |
| 5-aminovaleric acid | 351.00 | 1146.00 | 363.00 | 403.00 | 456.00 | 464.50 | 424.38 | 662.00 | 458.00 | 637.00 | 560.00 | 347.17 | 407.50 | 427.50 | 700.00 | 356.00 | 289.00 | 491.50 | 2319.00 | 8179.50 | 345.00 | 614.00 | 459.33 | 817.00 | 557.67 | 567.00 | 531.88 | 501.38 | 608.78 | |
| 5^-deoxy-5^-methylthioadenosine | 260.00 | 276.00 | 227.00 | 487.00 | 197.50 | 375.50 | 184.50 | 223.00 | 433.00 | 257.00 | 474.00 | 210.67 | 164.50 | 169.00 | 457.00 | 273.17 | 350.50 | 237.50 | 439.50 | 1379.50 | 250.00 | 104.00 | 202.67 | 141.00 | 330.33 | 457.00 | 261.38 | 438.50 | 352.00 | |
| 5-hydroxynorvaline NIST | 260.00 | 185.00 | 193.00 | 188.00 | 230.00 | 284.00 | 234.88 | 140.00 | 260.00 | 173.00 | 330.00 | 243.83 | 174.00 | 216.50 | 501.00 | 258.50 | 207.00 | 188.50 | 250.00 | 297.00 | 182.00 | 129.00 | 230.67 | 201.00 | 250.33 | 217.00 | 208.75 | 213.50 | 216.78 | |
| 5-methoxytryptamine | 668.00 | 454.00 | 170.00 | 141.00 | 150.00 | 280.00 | 213.50 | 105.00 | 114.00 | 166.00 | 211.00 | 153.00 | 153.50 | 180.00 | 391.00 | 224.00 | 174.50 | 288.00 | 124.50 | 129.50 | 264.00 | 102.00 | 152.00 | 123.00 | 209.00 | 140.00 | 200.00 | 233.50 | 132.22 | |
| acetophenone NIST | 7383.00 | 566.00 | 2803.00 | 5711.00 | 2867.00 | 1092.50 | 2658.12 | 3316.00 | 2228.25 | 623.00 | 5803.00 | 4149.00 | 3779.50 | 919.00 | 2743.00 | 4239.50 | 1949.50 | 3922.50 | 2631.00 | 2881.50 | 1037.00 | 673.00 | 3228.67 | 863.00 | 2280.33 | 907.00 | 3854.00 | 1898.50 | 2695.89 | |
| adenine | 195.00 | 224.00 | 127.00 | 344.00 | 118.00 | 256.00 | 149.00 | 117.00 | 226.62 | 177.00 | 362.00 | 176.00 | 107.00 | 122.50 | 391.00 | 231.67 | 197.50 | 121.00 | 245.00 | 237.50 | 129.00 | 102.00 | 159.00 | 124.00 | 226.67 | 210.00 | 158.88 | 273.00 | 177.00 | |
| adenosine | 2287.00 | 649.00 | 1469.00 | 1794.00 | 413.00 | 3707.00 | 1766.50 | 1354.00 | 3598.38 | 2860.00 | 10217.00 | 2098.50 | 573.00 | 2340.50 | 1205.00 | 3975.67 | 4905.00 | 1973.50 | 3428.50 | 878.00 | 1225.00 | 647.00 | 4594.00 | 280.00 | 2741.00 | 1472.00 | 2970.12 | 3681.75 | 2549.00 | |
| adenosine-5-phosphate | 1377.00 | 877.00 | 1211.00 | 4347.00 | 428.50 | 1721.50 | 870.75 | 1053.00 | 3738.38 | 762.00 | 2046.00 | 2187.00 | 980.50 | 1412.00 | 1073.00 | 2170.33 | 4693.00 | 844.00 | 2080.50 | 2378.00 | 827.00 | 146.00 | 1902.33 | 258.00 | 2626.33 | 2133.00 | 611.25 | 4903.75 | 2256.78 | |
| adipic acid | 1224.00 | 484.00 | 418.00 | 667.00 | 777.00 | 960.50 | 878.12 | 452.00 | 447.75 | 635.00 | 567.00 | 816.33 | 2120.50 | 630.00 | 2245.00 | 612.83 | 769.50 | 403.00 | 659.00 | 659.00 | 797.00 | 486.00 | 744.00 | 428.00 | 697.00 | 959.00 | 765.88 | 669.50 | 611.22 | |
| alanine | 131350.00 | 321550.00 | 191406.00 | 163725.00 | 212190.00 | 219431.00 | 198640.12 | 331642.00 | 277577.12 | 333095.00 | 278511.00 | 180906.00 | 251120.00 | 202340.50 | 246554.00 | 242413.17 | 290886.50 | 217207.00 | 281126.00 | 292272.50 | 176808.00 | 235414.00 | 213510.00 | 386340.00 | 316851.33 | 266071.00 | 225509.75 | 265408.75 | 268284.56 | |
| allantoic acid | 311.00 | 410.00 | 179.00 | 403.00 | 392.50 | 571.00 | 620.88 | 186.00 | 260.12 | 208.00 | 217.00 | 485.83 | 364.00 | 798.50 | 671.00 | 288.83 | 284.50 | 260.50 | 673.00 | 405.50 | 846.00 | 263.00 | 370.67 | 1189.00 | 324.33 | 377.00 | 480.50 | 320.75 | 237.22 | |
| alpha ketoglutaric acid | 12.00 | 82.00 | 44.00 | 160.00 | 100.50 | 51.50 | 81.38 | 60.00 | 94.38 | 136.00 | 133.00 | 123.00 | 125.00 | 200.00 | 431.00 | 64.17 | 63.50 | 78.00 | 89.50 | 100.00 | 38.00 | 72.00 | 108.67 | 145.00 | 84.67 | 148.00 | 160.38 | 160.00 | 80.89 | |
| aminomalonic acid | 1415.00 | 1903.00 | 2125.00 | 1419.00 | 1655.50 | 2025.00 | 1535.38 | 1557.00 | 2035.75 | 2424.00 | 1047.00 | 1229.33 | 1234.00 | 1569.50 | 977.00 | 1502.67 | 1224.50 | 1718.00 | 1264.50 | 1991.50 | 1419.00 | 1557.00 | 1534.00 | 1836.00 | 2505.00 | 1938.00 | 1701.50 | 2184.75 | 2091.22 | |
| arabinose | 429.00 | 414.00 | 442.00 | 489.00 | 339.50 | 612.50 | 400.88 | 395.00 | 429.62 | 559.00 | 600.00 | 337.50 | 287.50 | 303.50 | 405.00 | 478.50 | 494.50 | 321.00 | 396.00 | 591.00 | 295.00 | 513.00 | 338.67 | 224.00 | 582.67 | 267.00 | 388.62 | 473.12 | 365.44 | |
| arabitol | 222.00 | 130.00 | 157.00 | 208.00 | 173.50 | 286.50 | 172.38 | 254.00 | 244.00 | 342.00 | 107.00 | 191.33 | 165.00 | 202.50 | 387.00 | 237.33 | 370.00 | 174.50 | 282.50 | 182.00 | 225.00 | 217.00 | 103.67 | 11.00 | 292.67 | 191.00 | 156.25 | 214.38 | 166.89 | |
| arachidic acid | 5904.00 | 3235.00 | 2804.00 | 5193.00 | 2895.00 | 2561.50 | 3858.88 | 3132.00 | 2585.38 | 1977.00 | 6779.00 | 5207.67 | 3564.50 | 2307.50 | 5209.00 | 3496.83 | 2355.00 | 6089.00 | 168738.50 | 2950.00 | 2149.00 | 2013.00 | 3842.67 | 2550.00 | 2621.67 | 1935.00 | 3277.25 | 4829.62 | 3958.33 | |
| arachidonic acid | 4659.00 | 17314.00 | 6930.00 | 21398.00 | 8382.50 | 7077.00 | 9627.62 | 19885.00 | 12377.25 | 19911.00 | 11273.00 | 10572.33 | 7958.50 | 5158.50 | 12644.00 | 13012.00 | 6103.00 | 16371.50 | 1442.00 | 13336.50 | 7512.00 | 30935.00 | 9092.33 | 1272.00 | 13999.67 | 12418.00 | 14040.00 | 20219.75 | 12354.89 | |
| ascorbic acid | 111.00 | 137.00 | 76.00 | 117.00 | 153.50 | 189.50 | 161.50 | 64.00 | 696.25 | 90.00 | 174.00 | 195.83 | 128.50 | 235.50 | 365.00 | 116.33 | 126.50 | 114.00 | 89.50 | 89.50 | 230.00 | 104.00 | 184.33 | 89.00 | 116.00 | 120.00 | 163.50 | 169.25 | 133.00 | |
| asparagine | 5078.00 | 10503.00 | 5189.00 | 7204.00 | 6927.00 | 7645.50 | 5524.38 | 6243.00 | 7276.12 | 6436.00 | 4749.00 | 6083.00 | 6989.00 | 5798.50 | 4530.00 | 5856.33 | 4585.50 | 6747.00 | 6398.50 | 9646.00 | 3827.00 | 3648.00 | 8204.67 | 7594.00 | 7081.67 | 10242.00 | 6640.25 | 8543.00 | 7635.67 | |
| aspartic acid | 112438.00 | 13627.00 | 51978.00 | 74111.00 | 55842.00 | 57160.00 | 43114.25 | 29709.00 | 38734.88 | 42019.00 | 28900.00 | 43393.50 | 48733.00 | 44839.00 | 34949.00 | 59175.17 | 41026.00 | 49492.00 | 38862.50 | 40238.50 | 39649.00 | 31302.00 | 51558.67 | 42860.00 | 24539.33 | 68819.00 | 41504.50 | 41326.25 | 45147.89 | |
| azelaic acid | 203.00 | 137.00 | 113.00 | 190.00 | 111.50 | 210.50 | 199.62 | 78.00 | 93.00 | 143.00 | 131.00 | 230.50 | 215.50 | 71.00 | 564.00 | 148.00 | 158.00 | 84.50 | 328.50 | 165.50 | 255.00 | 67.00 | 119.33 | 70.00 | 141.00 | 202.00 | 216.00 | 165.62 | 123.33 | |
| behenic acid | 1144.00 | 468.00 | 851.00 | 1272.00 | 734.50 | 1134.00 | 825.75 | 658.00 | 719.25 | 698.00 | 959.00 | 923.17 | 543.00 | 807.00 | 2149.00 | 1147.33 | 1104.00 | 458.50 | 862.00 | 665.00 | 878.00 | 583.00 | 1411.67 | 653.00 | 647.00 | 746.00 | 1209.38 | 1087.88 | 686.33 | |
| benzoic acid | 16449.00 | 5206.00 | 7807.00 | 15432.00 | 12315.00 | 14834.50 | 12516.50 | 7001.00 | 8479.38 | 7373.00 | 14188.00 | 13236.17 | 11464.00 | 10416.50 | 27569.00 | 10686.83 | 12611.50 | 9288.00 | 11408.00 | 9615.50 | 10486.00 | 7286.00 | 12880.00 | 9178.00 | 9825.00 | 9142.00 | 12330.88 | 10960.25 | 9249.67 | |
| beta-alanine | 3506.00 | 3370.00 | 3734.00 | 2808.00 | 1786.50 | 1604.00 | 4516.88 | 2291.00 | 3982.25 | 2318.00 | 2526.00 | 2795.17 | 4507.50 | 2548.50 | 3148.00 | 2557.83 | 3957.50 | 2304.00 | 3018.50 | 3423.50 | 6651.00 | 3691.00 | 3275.33 | 4195.00 | 4398.00 | 4665.00 | 3573.50 | 3237.50 | 3510.78 | |
| biuret | 183.00 | 75.00 | 127.00 | 215.00 | 173.00 | 315.50 | 296.75 | 75.00 | 121.38 | 112.00 | 163.00 | 375.50 | 188.00 | 505.50 | 402.00 | 151.67 | 197.50 | 157.50 | 308.00 | 174.50 | 349.00 | 128.00 | 215.67 | 284.00 | 155.67 | 260.00 | 343.62 | 232.62 | 269.56 | |
| capric acid | 4483.00 | 1645.00 | 2906.00 | 1860.00 | 3574.50 | 2410.50 | 2693.25 | 1217.00 | 1850.75 | 2289.00 | 3188.00 | 3531.67 | 2504.00 | 2295.50 | 5684.00 | 2859.00 | 2848.00 | 1711.00 | 2322.50 | 2338.50 | 1935.00 | 1240.00 | 3098.00 | 2168.00 | 2454.67 | 2036.00 | 2718.88 | 2393.00 | 1612.56 | |
| caprylic acid | 2014.00 | 746.00 | 998.00 | 1126.00 | 1680.50 | 1169.00 | 1529.50 | 604.00 | 954.50 | 888.00 | 1719.00 | 1760.17 | 1286.50 | 1107.50 | 2875.00 | 1202.00 | 1238.00 | 1014.50 | 1691.50 | 967.00 | 1123.00 | 357.00 | 1397.33 | 1228.00 | 1029.00 | 713.00 | 1317.75 | 1205.25 | 1164.56 | |
| cellobiotol | 3037.00 | 10446.00 | 1207.00 | 3028.00 | 4292.00 | 6728.00 | 2448.38 | 6873.00 | 4943.12 | 7741.00 | 16476.00 | 2558.83 | 1599.00 | 2904.50 | 6849.00 | 8421.50 | 2880.00 | 3828.00 | 2543.00 | 1528.50 | 2323.00 | 2520.00 | 3365.33 | 3545.00 | 6224.00 | 2843.00 | 3824.50 | 5155.75 | 4730.00 | |
| cholesterol | 133898.00 | 99553.00 | 86519.00 | 215536.00 | 131517.00 | 189686.00 | 122993.00 | 81160.00 | 107832.12 | 103291.00 | 216152.00 | 137073.17 | 97029.00 | 118593.00 | 282826.00 | 126257.67 | 126342.50 | 124641.00 | 142959.00 | 138213.50 | 120777.00 | 87477.00 | 159604.67 | 120391.00 | 122530.00 | 137266.00 | 160891.00 | 124763.25 | 59178.67 | |
| citric acid | 2640.00 | 769.00 | 4272.00 | 2036.00 | 4239.00 | 5734.50 | 3976.88 | 1198.00 | 1499.12 | 2606.00 | 684.00 | 4603.50 | 3356.00 | 4775.50 | 3082.00 | 3320.33 | 2424.50 | 860.50 | 1971.00 | 1029.50 | 4209.00 | 1116.00 | 3834.00 | 1069.00 | 1290.67 | 3416.00 | 3237.12 | 2469.75 | 2382.44 | |
| citrulline | 454.00 | 400.00 | 273.00 | 422.00 | 684.50 | 649.50 | 634.88 | 241.00 | 358.75 | 265.00 | 227.00 | 805.50 | 602.00 | 528.00 | 1135.00 | 391.67 | 325.50 | 285.00 | 504.00 | 459.00 | 383.00 | 366.00 | 809.33 | 818.00 | 420.00 | 435.00 | 716.62 | 495.12 | 515.33 | |
| conduritol beta epoxide | 47269.00 | 9527.00 | 65636.00 | 34308.00 | 23716.00 | 21254.00 | 14694.25 | 10260.00 | 17288.38 | 23455.00 | 21065.00 | 32682.67 | 12902.00 | 30961.00 | 25789.00 | 30935.00 | 26306.50 | 31503.50 | 15825.00 | 13092.50 | 7604.00 | 5045.00 | 9969.67 | 6450.00 | 13445.33 | 9204.00 | 10809.25 | 15208.38 | 19507.56 | |
| creatinine | 4677.00 | 17898.00 | 12204.00 | 6278.00 | 7566.50 | 11346.50 | 10267.50 | 6778.00 | 15740.75 | 18655.00 | 17344.00 | 8861.50 | 9955.00 | 9143.00 | 8187.00 | 11248.33 | 17671.00 | 18239.50 | 34796.00 | 46120.00 | 9270.00 | 13935.00 | 8152.00 | 10217.00 | 15464.67 | 21469.00 | 12855.75 | 13392.25 | 13604.11 | |
| cysteine | 7043.00 | 10024.00 | 8542.00 | 8268.00 | 6666.50 | 7205.00 | 4376.88 | 7486.00 | 8911.50 | 11434.00 | 6172.00 | 5039.33 | 5368.50 | 4058.00 | 1640.00 | 6902.83 | 7896.00 | 7357.50 | 3040.50 | 13081.50 | 5613.00 | 17289.00 | 5663.67 | 886.00 | 5238.33 | 6913.00 | 5647.50 | 8818.88 | 7224.44 | |
| cysteine-glycine | 395.00 | 620.00 | 138.00 | 294.00 | 463.50 | 372.50 | 260.38 | 188.00 | 138.12 | 123.00 | 226.00 | 234.67 | 259.00 | 290.50 | 428.00 | 260.17 | 164.50 | 127.50 | 182.00 | 244.50 | 257.00 | 146.00 | 294.67 | 267.00 | 196.67 | 174.00 | 252.38 | 228.50 | 217.33 | |
| cystine | 887.00 | 1177.00 | 1103.00 | 1032.00 | 3473.00 | 1084.50 | 1500.00 | 558.00 | 1294.00 | 1004.00 | 465.00 | 1849.50 | 2737.50 | 1882.50 | 1146.00 | 1611.17 | 757.00 | 701.50 | 594.50 | 1686.50 | 733.00 | 685.00 | 2542.00 | 365.00 | 800.33 | 930.00 | 1196.62 | 1143.75 | 1200.22 | |
| cytidine-5^-diphosphate | 3802.00 | 9243.00 | 6168.00 | 1504.00 | 2891.50 | 3137.50 | 6139.12 | 4579.00 | 4715.50 | 11817.00 | 8297.00 | 2880.50 | 4132.00 | 6524.50 | 4106.00 | 4884.50 | 2188.50 | 9215.00 | 2868.00 | 2957.00 | 6391.00 | 14108.00 | 2351.00 | 3084.00 | 3918.67 | 5900.00 | 5610.25 | 3204.50 | 4589.44 | |
| cytidine-5-monophosphate NIST | 2242.00 | 2488.00 | 1073.00 | 2666.00 | 603.50 | 1590.50 | 1844.62 | 987.00 | 1915.38 | 1179.00 | 3087.00 | 859.50 | 595.00 | 648.50 | 1194.00 | 1594.50 | 1763.50 | 480.00 | 605.50 | 1934.00 | 776.00 | 379.00 | 1209.33 | 184.00 | 2312.00 | 1856.00 | 982.50 | 3176.50 | 896.22 | |
| digalacturonic acid | 413.00 | 764.00 | 259.00 | 370.00 | 406.00 | 638.00 | 304.12 | 561.00 | 412.62 | 754.00 | 1287.00 | 280.50 | 206.50 | 364.00 | 708.00 | 651.50 | 300.50 | 403.50 | 262.00 | 213.00 | 294.00 | 293.00 | 368.00 | 313.00 | 543.33 | 301.00 | 456.50 | 432.88 | 446.44 | |
| dihydroabietic acid | 536.00 | 351.00 | 200.00 | 535.00 | 807.00 | 989.50 | 475.62 | 315.00 | 288.88 | 440.00 | 154.00 | 420.83 | 287.00 | 502.00 | 3096.00 | 368.83 | 601.00 | 308.50 | 754.00 | 600.50 | 374.00 | 383.00 | 545.00 | 409.00 | 489.00 | 513.00 | 528.12 | 504.38 | 169.00 | |
| dihydrosphingosine | 504.00 | 297.00 | 251.00 | 824.00 | 555.50 | 377.00 | 291.88 | 111.00 | 157.62 | 169.00 | 278.00 | 328.50 | 389.50 | 317.50 | 1028.00 | 180.50 | 230.50 | 166.00 | 244.00 | 143.50 | 190.00 | 131.00 | 879.00 | 300.00 | 212.33 | 145.00 | 373.88 | 255.00 | 204.44 | |
| dodecane | 502.00 | 252.00 | 515.00 | 1281.00 | 793.50 | 957.50 | 735.12 | 273.00 | 490.50 | 521.00 | 1259.00 | 895.17 | 819.00 | 695.00 | 2179.00 | 959.83 | 918.00 | 651.00 | 594.00 | 659.00 | 626.00 | 385.00 | 839.33 | 304.00 | 530.67 | 422.00 | 883.38 | 706.62 | 511.78 | |
| dodecanol | 779.00 | 255.00 | 412.00 | 602.00 | 475.00 | 662.50 | 575.62 | 889.00 | 362.00 | 349.00 | 651.00 | 730.50 | 476.50 | 386.00 | 999.00 | 518.50 | 468.50 | 415.50 | 516.50 | 334.50 | 592.00 | 272.00 | 518.00 | 349.00 | 428.00 | 368.00 | 543.62 | 412.62 | 385.44 | |
| erythritol | 268.00 | 205.00 | 446.00 | 413.00 | 494.00 | 497.00 | 541.00 | 425.00 | 561.12 | 241.00 | 425.00 | 611.83 | 371.00 | 515.50 | 660.00 | 466.83 | 448.50 | 423.00 | 727.50 | 449.50 | 722.00 | 409.00 | 436.67 | 166.00 | 580.00 | 397.00 | 471.62 | 543.50 | 461.89 | |
| erythronic acid | 162.00 | 268.00 | 142.00 | 247.00 | 183.00 | 221.00 | 184.00 | 108.00 | 240.12 | 222.00 | 435.00 | 168.00 | 193.00 | 211.50 | 394.00 | 205.83 | 262.50 | 199.50 | 175.00 | 236.00 | 132.00 | 226.00 | 185.33 | 166.00 | 190.33 | 349.00 | 202.12 | 207.25 | 160.22 | |
| erythronic acid lactone | 2118.00 | 4121.00 | 1067.00 | 345.00 | 20560.00 | 8582.50 | 12969.50 | 2944.00 | 8540.88 | 4347.00 | 9270.00 | 15285.33 | 13065.50 | 14859.50 | 14479.00 | 7937.17 | 12838.00 | 3377.00 | 11455.50 | 11634.00 | 14406.00 | 17149.00 | 16380.33 | 21800.00 | 10982.33 | 4482.00 | 16524.00 | 9287.25 | 18167.33 | |
| ethanolamine | 45525.00 | 48249.00 | 48582.00 | 33974.00 | 37994.50 | 54912.50 | 39445.00 | 51482.00 | 43456.25 | 49834.00 | 27409.00 | 27217.83 | 30699.50 | 44353.00 | 14653.00 | 31614.17 | 29915.00 | 57338.00 | 33587.00 | 48690.50 | 34773.00 | 27253.00 | 57033.00 | 38899.00 | 93913.67 | 29932.00 | 45162.12 | 55608.25 | 45773.44 | |
| ethanol phosphate NIST | 6080.00 | 7110.00 | 4114.00 | 2183.00 | 2074.00 | 3593.50 | 2207.62 | 2456.00 | 2648.62 | 2357.00 | 8737.00 | 2250.00 | 2393.00 | 2635.50 | 2293.00 | 2807.17 | 1560.00 | 2677.00 | 2787.50 | 1836.50 | 2656.00 | 3114.00 | 3372.00 | 1602.00 | 4039.00 | 1015.00 | 2789.62 | 3397.75 | 2705.33 | |
| FAD | 188.00 | 185.00 | 104.00 | 189.00 | 122.50 | 230.00 | 121.75 | 150.00 | 136.38 | 256.00 | 375.00 | 114.50 | 84.50 | 115.50 | 310.00 | 117.67 | 183.00 | 145.50 | 114.00 | 195.00 | 100.00 | 128.00 | 100.67 | 88.00 | 119.00 | 207.00 | 141.62 | 130.88 | 104.44 | |
| fructose | 666.00 | 1044.00 | 308.00 | 784.00 | 330.50 | 579.00 | 891.62 | 590.00 | 388.00 | 799.00 | 2565.00 | 418.17 | 418.50 | 754.50 | 940.00 | 1157.00 | 370.50 | 388.00 | 1624.00 | 398.50 | 410.00 | 623.00 | 525.00 | 353.00 | 1913.67 | 324.00 | 646.38 | 1168.38 | 633.78 | |
| fructose 1 phosphate | 153.00 | 161.00 | 109.00 | 214.00 | 180.50 | 308.00 | 175.12 | 105.00 | 145.88 | 105.00 | 150.00 | 125.33 | 130.50 | 124.50 | 284.00 | 204.67 | 107.50 | 120.00 | 272.50 | 141.00 | 158.00 | 176.00 | 248.33 | 192.00 | 115.00 | 199.00 | 182.75 | 176.62 | 142.22 | |
| fructose-6-phosphate | 404.00 | 1522.00 | 254.00 | 643.00 | 965.00 | 309.50 | 717.88 | 87.00 | 335.50 | 696.00 | 146.00 | 593.50 | 1017.00 | 732.00 | 1036.00 | 935.17 | 115.00 | 181.50 | 878.50 | 406.50 | 352.00 | 1245.00 | 1042.00 | 569.00 | 535.33 | 1741.00 | 675.12 | 241.50 | 546.00 | |
| fucose | 538.00 | 583.00 | 342.00 | 955.00 | 643.50 | 1105.00 | 513.25 | 613.00 | 816.62 | 659.00 | 954.00 | 619.33 | 421.50 | 499.00 | 910.00 | 613.83 | 517.00 | 632.50 | 893.00 | 2444.00 | 599.00 | 520.00 | 661.67 | 477.00 | 763.33 | 1014.00 | 627.25 | 942.50 | 787.56 | |
| fucose+ rhamnose | 933.00 | 1035.00 | 1307.00 | 1957.00 | 1166.00 | 2319.50 | 990.25 | 1295.00 | 3764.75 | 1067.00 | 4598.00 | 1055.67 | 680.00 | 943.50 | 1821.00 | 1363.00 | 1388.50 | 1611.00 | 2471.00 | 8483.50 | 1022.00 | 2133.00 | 1265.67 | 1050.00 | 2332.00 | 2437.00 | 1232.50 | 2574.88 | 1898.78 | |
| fumaric acid | 4854.00 | 1407.00 | 4616.00 | 5406.00 | 6522.00 | 4154.00 | 4333.88 | 4038.00 | 4343.00 | 6118.00 | 1707.00 | 5241.50 | 5661.00 | 4745.00 | 4199.00 | 3917.00 | 4209.50 | 3052.00 | 5442.00 | 4943.50 | 7804.00 | 1516.00 | 3760.33 | 3030.00 | 4405.00 | 4868.00 | 2475.62 | 5695.62 | 3983.33 | |
| galactose-6-phosphate | 219.00 | 409.00 | 122.00 | 225.00 | 306.00 | 176.50 | 226.62 | 69.00 | 132.25 | 188.00 | 121.00 | 212.50 | 303.00 | 212.50 | 582.00 | 288.00 | 123.50 | 81.50 | 186.00 | 125.00 | 199.00 | 404.00 | 224.33 | 239.00 | 183.67 | 440.00 | 264.25 | 126.12 | 216.89 | |
| gamma-tocopherol | 653.00 | 767.00 | 323.00 | 876.00 | 465.00 | 328.00 | 314.88 | 202.00 | 455.50 | 310.00 | 1946.00 | 624.00 | 248.00 | 233.50 | 678.00 | 761.67 | 380.00 | 354.00 | 183.00 | 577.00 | 351.00 | 453.00 | 274.00 | 181.00 | 539.00 | 270.00 | 421.88 | 455.25 | 414.11 | |
| gluconic acid | 316.00 | 306.00 | 232.00 | 403.00 | 461.50 | 202.00 | 769.25 | 230.00 | 136.50 | 376.00 | 176.00 | 354.83 | 552.00 | 359.00 | 431.00 | 220.00 | 153.50 | 146.50 | 322.00 | 241.50 | 498.00 | 339.00 | 353.67 | 163.00 | 202.67 | 169.00 | 310.75 | 191.62 | 296.22 | |
| glucose | 91279.00 | 278829.00 | 328908.00 | 58038.00 | 261962.00 | 159334.00 | 376045.00 | 94874.00 | 110543.38 | 146538.00 | 34602.00 | 455629.33 | 289499.50 | 592979.50 | 156077.00 | 248441.50 | 263051.00 | 129404.00 | 197242.50 | 83012.00 | 451792.00 | 290901.00 | 296622.33 | 296322.00 | 160490.67 | 126720.00 | 270707.75 | 141871.62 | 253916.78 | |
| glucose-6-phosphate | 317.00 | 613.00 | 139.00 | 308.00 | 469.00 | 238.00 | 390.12 | 54.00 | 186.00 | 362.00 | 258.00 | 317.00 | 548.00 | 495.00 | 520.00 | 498.17 | 101.50 | 117.50 | 440.00 | 264.50 | 203.00 | 899.00 | 410.67 | 407.00 | 309.00 | 933.00 | 395.00 | 178.38 | 316.78 | |
| glucuronic acid | 144.00 | 213.00 | 146.00 | 207.00 | 202.50 | 270.00 | 248.75 | 131.00 | 211.88 | 165.00 | 121.00 | 253.00 | 151.00 | 338.50 | 258.00 | 201.33 | 216.50 | 189.00 | 360.00 | 191.50 | 314.00 | 155.00 | 237.33 | 177.00 | 255.33 | 219.00 | 180.00 | 259.12 | 210.44 | |
| glutamic acid | 81891.00 | 43788.00 | 102997.00 | 79574.00 | 71785.00 | 90863.00 | 74672.38 | 62791.00 | 102280.88 | 113204.00 | 104230.00 | 65715.83 | 82846.00 | 60440.50 | 42679.00 | 102047.67 | 110779.00 | 88306.50 | 59558.50 | 74895.00 | 53140.00 | 63051.00 | 73832.33 | 51494.00 | 98870.00 | 145961.00 | 65741.62 | 103264.25 | 86413.67 | |
| glutamine | 9102.00 | 11583.00 | 8102.00 | 8741.00 | 13277.00 | 16191.50 | 11918.12 | 7716.00 | 12353.38 | 9352.00 | 11480.00 | 22066.17 | 14603.00 | 11401.50 | 12194.00 | 13600.00 | 9785.50 | 12045.50 | 14305.50 | 14389.00 | 8507.00 | 9000.00 | 15181.00 | 8684.00 | 13114.00 | 13160.00 | 14305.00 | 12156.00 | 12203.56 | |
| glyceric acid | 8066.00 | 1764.00 | 5170.00 | 9259.00 | 6544.00 | 4952.00 | 4496.25 | 4219.00 | 6570.38 | 12393.00 | 7893.00 | 3660.17 | 4261.50 | 4043.50 | 3450.00 | 6467.67 | 9191.00 | 6681.00 | 6276.00 | 6589.50 | 3409.00 | 6341.00 | 4209.33 | 3600.00 | 9206.33 | 6633.00 | 5109.75 | 5675.50 | 6267.56 | |
| glycerol | 26722.00 | 28739.00 | 19571.00 | 29397.00 | 17182.00 | 25493.50 | 21771.12 | 37857.00 | 23687.12 | 33507.00 | 19092.00 | 18498.33 | 20556.00 | 24916.00 | 27167.00 | 24042.17 | 20374.50 | 36238.50 | 30829.50 | 36087.50 | 28381.00 | 39403.00 | 16581.00 | 18169.00 | 30159.33 | 22339.00 | 26616.38 | 30623.62 | 27883.44 | |
| glycerol-3-galactoside | 322.00 | 1164.00 | 156.00 | 606.00 | 244.00 | 413.00 | 249.25 | 919.00 | 444.62 | 905.00 | 508.00 | 259.83 | 178.50 | 326.00 | 291.00 | 306.50 | 288.00 | 406.00 | 189.50 | 792.00 | 230.00 | 447.00 | 266.33 | 293.00 | 387.33 | 402.00 | 791.88 | 2356.88 | 827.56 | |
| glycerol-alpha-phosphate | 12968.00 | 16199.00 | 7762.00 | 10072.00 | 2860.50 | 5217.50 | 5479.12 | 4288.00 | 6729.38 | 12965.00 | 57518.00 | 6502.00 | 4509.50 | 6401.00 | 8935.00 | 10705.50 | 7239.00 | 5207.00 | 6639.50 | 3465.50 | 7816.00 | 7236.00 | 4609.67 | 3303.00 | 11568.00 | 4488.00 | 4590.62 | 9019.38 | 6640.22 | |
| glycerol-beta-phosphate | 428.00 | 119.00 | 195.00 | 373.00 | 228.50 | 251.50 | 242.50 | 163.00 | 208.50 | 297.00 | 346.00 | 224.67 | 201.50 | 258.00 | 619.00 | 255.17 | 303.00 | 239.00 | 207.00 | 222.00 | 234.00 | 622.00 | 212.00 | 148.00 | 304.00 | 270.00 | 218.38 | 261.38 | 184.44 | |
| glycine | 343844.00 | 258549.00 | 451864.00 | 323169.00 | 342838.00 | 359873.00 | 345122.62 | 440113.00 | 397862.88 | 401354.00 | 252623.00 | 302369.83 | 366505.50 | 309258.00 | 249864.00 | 339834.83 | 317688.50 | 391725.50 | 256075.50 | 405295.50 | 281158.00 | 389666.00 | 342442.33 | 307366.00 | 405250.67 | 299000.00 | 345698.12 | 374915.12 | 330928.89 | |
| glycocyamine | 181.00 | 212.00 | 162.00 | 203.00 | 195.50 | 231.00 | 184.25 | 117.00 | 155.25 | 189.00 | 243.00 | 207.00 | 224.50 | 177.50 | 354.00 | 229.33 | 202.00 | 289.00 | 240.50 | 473.00 | 190.00 | 226.00 | 191.33 | 170.00 | 214.67 | 326.00 | 214.12 | 242.38 | 250.11 | |
| glycolic acid | 2349.00 | 701.00 | 993.00 | 1709.00 | 1206.50 | 1800.00 | 1331.88 | 935.00 | 1084.62 | 1792.00 | 1327.00 | 1386.00 | 1136.00 | 1130.00 | 3513.00 | 1071.33 | 1386.00 | 1010.00 | 1464.50 | 1074.00 | 1157.00 | 1059.00 | 1411.67 | 966.00 | 1367.33 | 1065.00 | 1338.38 | 1329.12 | 1195.22 | |
| guanine | 3729.00 | 812.00 | 1724.00 | 2168.00 | 4882.00 | 2473.00 | 3799.75 | 5001.00 | 3819.00 | 4371.00 | 2279.00 | 2744.00 | 4613.00 | 3748.00 | 3048.00 | 3529.83 | 1304.50 | 7847.50 | 3457.50 | 3038.50 | 3305.00 | 4814.00 | 4493.33 | 5639.00 | 5222.00 | 2794.00 | 3946.25 | 3042.25 | 3713.67 | |
| guanosine | 7374.00 | 3174.00 | 6871.00 | 6303.00 | 3193.00 | 4742.00 | 4318.38 | 3666.00 | 3587.12 | 7326.00 | 7646.00 | 3304.83 | 4198.50 | 3998.50 | 6576.00 | 5546.50 | 1901.00 | 6539.50 | 1866.00 | 3522.00 | 4546.00 | 5590.00 | 5465.33 | 1304.00 | 5793.33 | 3648.00 | 5278.12 | 3143.00 | 4398.56 | |
| histidine | 2823.00 | 6005.00 | 4268.00 | 7387.00 | 7791.00 | 4890.00 | 6016.62 | 4453.00 | 4359.00 | 3263.00 | 1803.00 | 9134.33 | 9706.50 | 5515.50 | 6495.00 | 4408.00 | 2857.00 | 4323.00 | 4251.50 | 5452.00 | 5463.00 | 4143.00 | 11505.67 | 8719.00 | 4316.33 | 5651.00 | 7911.25 | 4756.25 | 6150.67 | |
| homoserine | 112.00 | 84.00 | 135.00 | 110.00 | 131.50 | 175.00 | 134.50 | 76.00 | 138.62 | 125.00 | 204.00 | 134.17 | 110.50 | 168.00 | 369.00 | 135.83 | 145.50 | 118.00 | 176.00 | 233.00 | 100.00 | 105.00 | 144.00 | 100.00 | 133.33 | 188.00 | 130.75 | 152.00 | 165.33 | |
| hydroxycarbamate NIST | 815.00 | 244.00 | 397.00 | 730.00 | 588.50 | 595.00 | 544.88 | 477.00 | 364.25 | 360.00 | 742.00 | 541.00 | 448.00 | 447.50 | 1294.00 | 526.17 | 545.50 | 449.00 | 430.50 | 306.00 | 651.00 | 289.00 | 438.67 | 355.00 | 488.33 | 352.00 | 431.62 | 434.00 | 369.78 | |
| hydroxylamine | 11435.00 | 2647.00 | 5177.00 | 12016.00 | 7273.50 | 10530.00 | 7551.25 | 5650.00 | 4269.62 | 3478.00 | 10963.00 | 9390.67 | 6928.50 | 7167.00 | 21778.00 | 6876.67 | 6162.50 | 6313.00 | 7103.00 | 4937.00 | 8090.00 | 3217.00 | 7767.33 | 2971.00 | 6782.33 | 4927.00 | 7883.12 | 5137.75 | 4038.78 | |
| hypoxanthine | 40889.00 | 59644.00 | 23237.00 | 36258.00 | 53062.00 | 44835.00 | 45400.12 | 70493.00 | 53045.50 | 57583.00 | 49560.00 | 35673.67 | 60022.00 | 46171.00 | 30326.00 | 44964.67 | 15697.00 | 84685.00 | 35543.50 | 63013.50 | 38548.00 | 58173.00 | 42093.67 | 76832.00 | 57791.67 | 58146.00 | 52338.25 | 57574.38 | 52406.11 | |
| icosenoic acid | 632.00 | 1119.00 | 347.00 | 1217.00 | 727.00 | 786.00 | 690.00 | 699.00 | 501.75 | 457.00 | 269.00 | 629.17 | 437.00 | 698.50 | 1592.00 | 625.50 | 455.00 | 543.00 | 771.00 | 406.50 | 691.00 | 544.00 | 642.33 | 560.00 | 305.00 | 360.00 | 1081.75 | 1209.25 | 539.78 | |
| indole-3-lactate | 164.00 | 242.00 | 200.00 | 160.00 | 253.50 | 183.50 | 219.50 | 123.00 | 245.75 | 161.00 | 163.00 | 274.33 | 205.00 | 193.00 | 428.00 | 299.67 | 657.50 | 289.50 | 213.00 | 243.50 | 401.00 | 252.00 | 253.00 | 154.00 | 290.33 | 280.00 | 304.50 | 254.38 | 234.00 | |
| inosine | 58750.00 | 40750.00 | 58417.00 | 52521.00 | 24496.50 | 35735.00 | 33527.75 | 30704.00 | 31208.88 | 54233.00 | 109493.00 | 28192.33 | 31465.00 | 27593.00 | 43906.00 | 47389.17 | 19128.00 | 45465.50 | 13115.00 | 28697.50 | 32240.00 | 34767.00 | 33689.67 | 6638.00 | 40451.67 | 29282.00 | 37035.62 | 28082.38 | 33893.89 | |
| inosine 5^-monophosphate | 146.00 | 80.00 | 96.00 | 253.00 | 115.00 | 158.00 | 115.12 | 216.00 | 705.50 | 136.00 | 146.00 | 420.83 | 125.00 | 136.00 | 350.00 | 383.17 | 2128.50 | 70.50 | 136.50 | 1146.50 | 103.00 | 85.00 | 173.33 | 122.00 | 690.33 | 2047.00 | 136.25 | 513.75 | 298.89 | |
| inositol-4-monophosphate | 322.00 | 119.00 | 234.00 | 363.00 | 318.50 | 406.50 | 287.75 | 135.00 | 141.25 | 213.00 | 264.00 | 263.50 | 218.50 | 227.00 | 634.00 | 280.67 | 224.50 | 184.50 | 400.00 | 156.00 | 340.00 | 168.00 | 290.33 | 295.00 | 227.33 | 190.00 | 504.00 | 263.00 | 216.22 | |
| inositol allo- | 959.00 | 385.00 | 232.00 | 199.00 | 296.50 | 356.00 | 248.12 | 159.00 | 133.62 | 224.00 | 242.00 | 298.50 | 141.50 | 332.00 | 505.00 | 214.50 | 186.50 | 424.00 | 176.00 | 192.50 | 373.00 | 98.00 | 295.33 | 159.00 | 250.67 | 152.00 | 228.88 | 307.62 | 238.22 | |
| inositol myo- | 323196.00 | 48059.00 | 255754.00 | 152570.00 | 312230.50 | 314590.00 | 264424.12 | 164046.00 | 284524.50 | 301142.00 | 261632.00 | 264273.33 | 234286.50 | 258500.00 | 258180.00 | 230903.67 | 360248.50 | 237646.50 | 189122.50 | 132778.00 | 426472.00 | 308281.00 | 154137.00 | 166146.00 | 173512.67 | 232053.00 | 255584.88 | 289790.25 | 266151.67 | |
| isoheptadecanoic acid | 4657.00 | 1894.00 | 3012.00 | 5893.00 | 2720.50 | 3301.50 | 3213.88 | 3034.00 | 2534.00 | 2233.00 | 4718.00 | 3657.17 | 2969.00 | 2583.00 | 6878.00 | 3405.17 | 2957.00 | 2454.50 | 3666.50 | 3677.50 | 2620.00 | 1814.00 | 3441.67 | 2471.00 | 2521.00 | 2147.00 | 3142.50 | 3097.62 | 2866.44 | |
| isoleucine | 25625.00 | 108894.00 | 29871.00 | 44322.00 | 44348.50 | 45202.00 | 39398.62 | 60431.00 | 49756.00 | 43151.00 | 38792.00 | 33476.83 | 47091.00 | 36533.00 | 41591.00 | 35654.67 | 33275.50 | 54849.50 | 42177.50 | 68071.50 | 40160.00 | 62435.00 | 41121.00 | 49511.00 | 49279.67 | 51926.00 | 51500.50 | 49310.00 | 49885.22 | |
| isothreonic acid | 493.00 | 830.00 | 574.00 | 454.00 | 894.50 | 1780.50 | 641.25 | 819.00 | 805.88 | 1673.00 | 726.00 | 755.67 | 550.50 | 699.00 | 678.00 | 685.83 | 966.00 | 504.50 | 835.00 | 1321.50 | 1167.00 | 587.00 | 519.00 | 426.00 | 798.00 | 676.00 | 597.38 | 781.00 | 840.67 | |
| kynurenine | 918.00 | 3018.00 | 476.00 | 2349.00 | 1723.50 | 1109.50 | 759.00 | 1471.00 | 487.75 | 446.00 | 246.00 | 372.17 | 1794.50 | 720.00 | 1567.00 | 348.17 | 238.00 | 587.50 | 556.50 | 1205.50 | 739.00 | 166.00 | 1519.33 | 414.00 | 479.33 | 238.00 | 1124.62 | 726.75 | 904.67 | |
| lauric acid | 11434.00 | 4945.00 | 10381.00 | 8827.00 | 10119.50 | 6121.50 | 7628.00 | 3472.00 | 7633.62 | 5278.00 | 13622.00 | 10780.67 | 7542.00 | 5229.50 | 10653.00 | 8446.67 | 8362.00 | 5347.00 | 8644.00 | 7140.50 | 4559.00 | 4025.00 | 9929.67 | 7344.00 | 6637.33 | 4115.00 | 9635.12 | 8983.12 | 5587.56 | |
| leucine | 81568.00 | 385790.00 | 80359.00 | 114106.00 | 114730.50 | 100099.00 | 97578.00 | 218377.00 | 125247.50 | 139257.00 | 89275.00 | 79239.67 | 112764.50 | 93220.00 | 121379.00 | 80877.50 | 75849.00 | 128247.00 | 92600.50 | 157046.00 | 95947.00 | 164217.00 | 110486.33 | 212697.00 | 114085.33 | 118248.00 | 130796.25 | 116423.88 | 127760.67 | |
| levoglucosan | 439.00 | 159.00 | 206.00 | 295.00 | 260.00 | 420.50 | 466.75 | 307.00 | 480.88 | 388.00 | 536.00 | 557.50 | 226.00 | 218.50 | 649.00 | 484.33 | 307.50 | 180.50 | 312.00 | 259.00 | 266.00 | 197.00 | 273.67 | 161.00 | 351.33 | 284.00 | 322.00 | 319.75 | 340.33 | |
| linoleic acid | 765.00 | 1382.00 | 665.00 | 2193.00 | 1060.50 | 554.50 | 1247.88 | 3070.00 | 980.38 | 1630.00 | 1465.00 | 1230.00 | 1184.00 | 1055.50 | 1688.00 | 1334.17 | 904.50 | 1621.00 | 511.50 | 1720.00 | 1731.00 | 2220.00 | 915.67 | 464.00 | 1625.33 | 1130.00 | 1413.25 | 1431.38 | 1283.89 | |
| lysine | 10456.00 | 4429.00 | 14791.00 | 37688.00 | 36771.50 | 14120.50 | 21589.50 | 3504.00 | 6122.00 | 4208.00 | 5712.00 | 36704.17 | 31832.00 | 17628.50 | 54651.00 | 10411.33 | 8960.50 | 3500.50 | 11498.00 | 8757.50 | 14218.00 | 3503.00 | 65130.67 | 22620.00 | 14096.33 | 8464.00 | 35508.38 | 10466.25 | 14659.33 | |
| maleimide | 895.00 | 1056.00 | 746.00 | 769.00 | 574.00 | 749.50 | 588.50 | 380.00 | 447.12 | 703.00 | 889.00 | 633.50 | 438.00 | 529.00 | 1239.00 | 580.50 | 434.00 | 410.50 | 453.00 | 379.50 | 357.00 | 480.00 | 544.33 | 751.00 | 859.67 | 784.00 | 674.12 | 686.50 | 502.78 | |
| malic acid | 2728.00 | 1328.00 | 2430.00 | 4260.00 | 3668.50 | 3593.00 | 2588.62 | 2969.00 | 3286.25 | 4868.00 | 2018.00 | 2671.67 | 2977.50 | 1985.00 | 1578.00 | 3763.17 | 4279.50 | 3366.00 | 6531.00 | 4381.50 | 3548.00 | 1745.00 | 2816.67 | 1659.00 | 3147.00 | 4221.00 | 2012.38 | 4230.38 | 3131.67 | |
| maltose | 2001.00 | 7418.00 | 751.00 | 1906.00 | 3067.00 | 4774.50 | 1721.75 | 5059.00 | 3378.75 | 5463.00 | 11847.00 | 1792.83 | 1100.50 | 2063.50 | 4917.00 | 5891.33 | 2097.50 | 2542.50 | 1807.50 | 999.50 | 1548.00 | 1811.00 | 2285.00 | 2657.00 | 4299.00 | 1855.00 | 2662.12 | 3679.25 | 3325.22 | |
| maltotriose | 4264.00 | 4923.00 | 287.00 | 3714.00 | 8765.00 | 8882.50 | 2487.12 | 5619.00 | 5034.62 | 12844.00 | 2781.00 | 3295.67 | 1204.50 | 4040.50 | 13432.00 | 10939.50 | 766.50 | 3879.50 | 3101.00 | 2801.50 | 3740.00 | 3072.00 | 4711.67 | 677.00 | 5449.33 | 2511.00 | 4865.50 | 5415.75 | 4920.44 | |
| mannitol | 2336.00 | 1405.00 | 7707.00 | 4992.00 | 4009.50 | 2796.00 | 6419.75 | 3762.00 | 3842.88 | 3944.00 | 1372.00 | 9396.67 | 5483.00 | 3227.00 | 2352.00 | 6102.17 | 5060.50 | 4052.00 | 2967.50 | 2478.00 | 4612.00 | 2685.00 | 7697.67 | 1484.00 | 5995.00 | 2799.00 | 3850.62 | 3258.12 | 5714.67 | |
| mannose | 3075.00 | 2705.00 | 641.00 | 3672.00 | 3434.00 | 2146.00 | 3268.12 | 2126.00 | 3025.62 | 3237.00 | 2254.00 | 4203.17 | 3688.00 | 4582.50 | 2842.00 | 5015.83 | 453.00 | 1526.00 | 4020.00 | 3209.50 | 5089.00 | 915.00 | 6631.33 | 1710.00 | 6331.67 | 3529.00 | 3179.38 | 3437.62 | 4102.89 | |
| methanolphosphate | 18543.00 | 4209.00 | 3751.00 | 16398.00 | 4614.00 | 6454.00 | 3864.12 | 2926.00 | 4037.88 | 3961.00 | 5067.00 | 3847.83 | 3677.00 | 3550.50 | 5647.00 | 4372.83 | 4180.50 | 2387.50 | 5294.50 | 5020.50 | 2975.00 | 2214.00 | 5578.00 | 2116.00 | 4821.67 | 4530.00 | 3717.12 | 5734.62 | 3998.33 | |
| methionine | 7550.00 | 34692.00 | 8316.00 | 12318.00 | 12481.00 | 10258.50 | 9417.12 | 16699.00 | 11389.50 | 12318.00 | 7665.00 | 8039.83 | 10995.50 | 9228.50 | 11309.00 | 8215.83 | 5693.50 | 11805.50 | 3111.50 | 14186.00 | 7640.00 | 16299.00 | 9961.33 | 23585.00 | 9782.33 | 10850.00 | 12023.50 | 10891.00 | 11956.33 | |
| methionine sulfoxide | 589.00 | 731.00 | 323.00 | 806.00 | 680.50 | 2683.50 | 1329.62 | 450.00 | 440.75 | 726.00 | 448.00 | 860.83 | 908.00 | 804.50 | 1268.00 | 457.00 | 446.50 | 432.50 | 4085.00 | 613.00 | 693.00 | 475.00 | 833.67 | 3280.00 | 581.00 | 866.00 | 1338.00 | 661.38 | 735.89 | |
| myristic acid | 3211.00 | 1490.00 | 2092.00 | 4404.00 | 1976.00 | 2153.50 | 2200.25 | 2262.00 | 1687.12 | 1763.00 | 3152.00 | 2658.17 | 2323.00 | 1888.00 | 3745.00 | 2432.00 | 2208.00 | 1757.50 | 2117.50 | 2242.50 | 1922.00 | 1652.00 | 2269.00 | 1552.00 | 2010.67 | 1292.00 | 2479.50 | 2256.12 | 1882.78 | |
| N-acetyl-D-mannosamine | 668.00 | 493.00 | 345.00 | 647.00 | 389.50 | 477.00 | 383.38 | 368.00 | 568.62 | 396.00 | 578.00 | 332.00 | 433.50 | 392.50 | 756.00 | 483.17 | 690.50 | 873.00 | 435.00 | 816.50 | 517.00 | 604.00 | 350.00 | 423.00 | 592.67 | 581.00 | 403.62 | 536.62 | 436.89 | |
| nicotinamide | 2781.00 | 11736.00 | 4587.00 | 1994.00 | 3884.00 | 6846.00 | 4385.88 | 10667.00 | 6934.50 | 10453.00 | 6992.00 | 3046.00 | 4458.00 | 5361.00 | 2448.00 | 5051.17 | 5204.00 | 8416.00 | 2746.00 | 4803.50 | 5290.00 | 7748.00 | 4490.00 | 4960.00 | 7904.33 | 6741.00 | 5470.88 | 6727.00 | 6717.33 | |
| N-methylalanine | 2448.00 | 60.00 | 10085.00 | 5482.00 | 8351.00 | 8166.50 | 7805.50 | 5107.00 | 9056.50 | 5518.00 | 10511.00 | 7432.17 | 9922.00 | 8853.00 | 5898.00 | 8027.33 | 11600.50 | 9145.00 | 7170.00 | 14228.50 | 7295.00 | 7317.00 | 7350.67 | 8860.00 | 10170.00 | 12197.00 | 6720.62 | 6790.12 | 8554.56 | |
| octadecane-1,12-diol NIST | 420.00 | 174.00 | 91.00 | 413.00 | 261.50 | 288.50 | 265.75 | 196.00 | 191.12 | 167.00 | 225.00 | 323.50 | 189.50 | 250.50 | 748.00 | 207.17 | 262.50 | 227.00 | 260.50 | 235.50 | 207.00 | 146.00 | 301.67 | 204.00 | 264.33 | 240.00 | 304.12 | 242.12 | 195.56 | |
| octadecanol | 600.00 | 328.00 | 342.00 | 547.00 | 607.50 | 1264.50 | 658.50 | 550.00 | 404.88 | 414.00 | 950.00 | 4970.33 | 379.50 | 713.00 | 2105.00 | 504.67 | 888.50 | 297.50 | 586.00 | 474.50 | 713.00 | 331.00 | 514.00 | 631.00 | 659.00 | 722.00 | 572.62 | 654.25 | 566.11 | |
| oleic acid | 3338.00 | 4741.00 | 2606.00 | 7706.00 | 3414.50 | 2468.00 | 3842.38 | 5457.00 | 2596.62 | 2677.00 | 3463.00 | 4165.33 | 3405.00 | 4065.50 | 3808.00 | 3886.33 | 2607.00 | 4436.50 | 2656.50 | 5481.00 | 4431.00 | 4377.00 | 3536.33 | 2704.00 | 3618.00 | 2555.00 | 4614.25 | 4260.00 | 3598.11 | |
| ornithine | 3216.00 | 2696.00 | 5253.00 | 5998.00 | 9136.50 | 5842.50 | 7318.00 | 3723.00 | 3479.38 | 2204.00 | 2982.00 | 10116.83 | 8484.00 | 6916.00 | 7807.00 | 4246.83 | 3465.50 | 2805.50 | 7002.00 | 4852.00 | 5777.00 | 2579.00 | 8991.00 | 8164.00 | 3441.67 | 4139.00 | 7664.88 | 4821.00 | 5347.78 | |
| orotic acid | 164.00 | 125.00 | 117.00 | 173.00 | 140.50 | 176.50 | 246.50 | 243.00 | 320.62 | 238.00 | 147.00 | 148.17 | 178.50 | 149.50 | 247.00 | 148.17 | 298.00 | 104.50 | 167.50 | 114.50 | 177.00 | 98.00 | 149.33 | 214.00 | 162.33 | 284.00 | 194.38 | 256.00 | 189.56 | |
| oxalic acid | 35743.00 | 5100.00 | 34608.00 | 21537.00 | 30174.50 | 30108.50 | 32919.75 | 16614.00 | 24464.12 | 19211.00 | 28980.00 | 26556.83 | 29448.50 | 31360.50 | 33585.00 | 37481.83 | 32838.00 | 20971.50 | 30185.00 | 17785.00 | 26860.00 | 13058.00 | 29395.67 | 11155.00 | 22770.33 | 23320.00 | 19358.00 | 25077.50 | 34380.11 | |
| oxoproline | 105704.00 | 71763.00 | 112762.00 | 72307.00 | 105202.00 | 104459.00 | 98395.38 | 89757.00 | 119741.00 | 109486.00 | 97907.00 | 87681.00 | 97443.50 | 102395.00 | 55824.00 | 121073.83 | 111225.00 | 122539.50 | 98903.00 | 98705.00 | 85165.00 | 82190.00 | 78065.33 | 62477.00 | 109063.00 | 138125.00 | 99076.50 | 105188.00 | 107206.67 | |
| palmitic acid | 65599.00 | 19643.00 | 38189.00 | 81078.00 | 36353.50 | 33962.00 | 39801.25 | 40912.00 | 30060.00 | 21965.00 | 60629.00 | 48080.50 | 38928.50 | 27687.00 | 61898.00 | 46700.17 | 36063.00 | 34312.50 | 44161.50 | 33545.00 | 29541.00 | 23850.00 | 41649.67 | 24402.00 | 26169.00 | 22633.00 | 38442.50 | 33198.50 | 33200.11 | |
| pantothenic acid | 1085.00 | 466.00 | 670.00 | 1134.00 | 1014.50 | 1019.50 | 1571.00 | 586.00 | 930.50 | 922.00 | 1065.00 | 1184.17 | 1104.00 | 1234.00 | 1460.00 | 1020.83 | 981.00 | 1302.00 | 545.00 | 834.00 | 977.00 | 819.00 | 1088.00 | 615.00 | 936.67 | 983.00 | 929.75 | 951.25 | 1024.22 | |
| pelargonic acid | 28035.00 | 9360.00 | 12182.00 | 14168.00 | 27913.50 | 16667.50 | 18311.00 | 6759.00 | 12659.75 | 12856.00 | 15784.00 | 21602.83 | 13366.00 | 20563.50 | 38992.00 | 16218.83 | 17782.50 | 12544.50 | 24486.50 | 11211.00 | 15709.00 | 7892.00 | 20955.33 | 15010.00 | 14686.00 | 12949.00 | 15026.25 | 16597.75 | 15921.44 | |
| pentadecanoic acid | 3449.00 | 4780.00 | 3052.00 | 4520.00 | 2965.00 | 4115.00 | 3772.12 | 2602.00 | 2533.88 | 3324.00 | 3550.00 | 4146.83 | 3133.50 | 4119.00 | 4313.00 | 3216.00 | 3052.50 | 2312.50 | 2943.00 | 3548.50 | 4096.00 | 2482.00 | 3306.67 | 3168.00 | 2982.33 | 2456.00 | 4381.50 | 3288.00 | 3549.00 | |
| phenylalanine | 15571.00 | 78423.00 | 17255.00 | 23732.00 | 26607.50 | 26138.00 | 23295.50 | 43725.00 | 26934.00 | 38277.00 | 17781.00 | 20463.33 | 25803.00 | 23834.00 | 32848.00 | 20961.33 | 14560.50 | 29371.50 | 19508.00 | 38228.50 | 16503.00 | 36104.00 | 26679.00 | 48525.00 | 29705.67 | 25771.00 | 30083.00 | 28124.62 | 29299.56 | |
| phenylethylamine | 2768.00 | 444.00 | 1348.00 | 1750.00 | 2569.50 | 1114.00 | 2134.62 | 610.00 | 1349.75 | 485.00 | 1792.00 | 788.67 | 2186.00 | 1523.50 | 1087.00 | 1374.00 | 1023.00 | 1201.00 | 658.00 | 1597.00 | 1705.00 | 355.00 | 2674.00 | 497.00 | 1631.00 | 1386.00 | 2026.75 | 1650.25 | 1444.89 | |
| phenylpyruvic acid | 332.00 | 381.00 | 236.00 | 396.00 | 394.50 | 459.00 | 384.38 | 308.00 | 451.62 | 377.00 | 547.00 | 321.83 | 340.50 | 351.50 | 623.00 | 408.00 | 418.50 | 400.50 | 508.00 | 518.50 | 321.00 | 352.00 | 520.33 | 403.00 | 491.33 | 460.00 | 531.75 | 417.00 | 427.78 | |
| phosphoethanolamine | 6066.00 | 5519.00 | 20224.00 | 36769.00 | 17202.50 | 20908.50 | 14496.62 | 6599.00 | 19353.62 | 21101.00 | 10296.00 | 16006.67 | 16414.00 | 15537.50 | 11866.00 | 18649.17 | 12458.00 | 15859.00 | 12103.00 | 18233.00 | 9199.00 | 4519.00 | 18776.00 | 1727.00 | 16595.67 | 31277.00 | 10669.25 | 23987.75 | 18822.11 | |
| phosphoric acid | 57497.00 | 23030.00 | 35479.00 | 47024.00 | 30548.00 | 55436.50 | 30304.62 | 17291.00 | 31995.88 | 26780.00 | 31097.00 | 27300.33 | 24304.00 | 26559.50 | 43136.00 | 36052.67 | 37324.00 | 30181.50 | 49802.50 | 30890.00 | 28583.00 | 19608.00 | 24563.67 | 20640.00 | 26998.00 | 12007.00 | 26810.00 | 36508.12 | 26219.56 | |
| pipecolic acid | 198.00 | 194.00 | 149.00 | 138.00 | 157.00 | 216.00 | 194.50 | 174.00 | 206.88 | 215.00 | 258.00 | 232.00 | 232.00 | 239.50 | 394.00 | 255.33 | 302.00 | 217.50 | 217.50 | 259.00 | 215.00 | 195.00 | 206.00 | 196.00 | 254.33 | 291.00 | 231.12 | 257.62 | 266.89 | |
| proline | 32214.00 | 163263.00 | 41694.00 | 62936.00 | 68007.50 | 57842.50 | 59940.12 | 117856.00 | 119848.12 | 99602.00 | 81200.00 | 53326.67 | 60565.50 | 50922.00 | 43851.00 | 78419.67 | 58298.00 | 75963.50 | 54528.00 | 102887.50 | 51481.00 | 89851.00 | 70624.67 | 88412.00 | 103050.00 | 95727.00 | 86900.25 | 97100.38 | 94556.44 | |
| pseudo uridine | 347.00 | 499.00 | 563.00 | 598.00 | 735.50 | 761.00 | 977.12 | 704.00 | 1021.75 | 566.00 | 606.00 | 987.67 | 747.00 | 911.50 | 877.00 | 883.67 | 763.00 | 949.00 | 1018.00 | 1144.50 | 1243.00 | 828.00 | 1130.00 | 594.00 | 1041.00 | 644.00 | 925.25 | 872.62 | 888.33 | |
| putrescine | 337.00 | 831.00 | 170.00 | 356.00 | 399.50 | 471.50 | 450.62 | 212.00 | 305.75 | 417.00 | 230.00 | 406.50 | 264.50 | 340.50 | 966.00 | 355.17 | 271.00 | 225.50 | 522.00 | 745.50 | 244.00 | 933.00 | 578.67 | 361.00 | 499.67 | 459.00 | 392.38 | 533.38 | 376.22 | |
| pyrophosphate | 248.00 | 83.00 | 317.00 | 519.00 | 416.50 | 415.50 | 437.50 | 339.00 | 451.62 | 467.00 | 952.00 | 451.67 | 369.00 | 326.50 | 557.00 | 514.33 | 573.00 | 289.50 | 667.50 | 354.50 | 203.00 | 272.00 | 546.00 | 219.00 | 457.67 | 293.00 | 503.62 | 435.62 | 375.11 | |
| quinic acid | 108.00 | 65.00 | 73.00 | 104.00 | 414.50 | 281.00 | 359.00 | 46.00 | 338.50 | 77.00 | 128.00 | 111.83 | 88.00 | 108.50 | 310.00 | 87.50 | 125.00 | 75.50 | 458.50 | 197.00 | 113.00 | 56.00 | 222.33 | 85.00 | 77.33 | 95.00 | 163.00 | 102.00 | 93.11 | |
| ribitol | 343.00 | 420.00 | 257.00 | 455.00 | 342.00 | 1049.00 | 396.00 | 763.00 | 618.62 | 1173.00 | 698.00 | 269.67 | 269.50 | 249.50 | 612.00 | 606.33 | 486.50 | 587.00 | 388.00 | 564.00 | 376.00 | 438.00 | 273.33 | 183.00 | 638.33 | 708.00 | 379.88 | 713.88 | 449.33 | |
| ribonic acid | 264.00 | 121.00 | 174.00 | 258.00 | 855.00 | 1124.00 | 314.12 | 357.00 | 224.38 | 402.00 | 212.00 | 364.83 | 206.50 | 356.00 | 365.00 | 260.33 | 470.50 | 146.00 | 590.50 | 829.50 | 964.00 | 186.00 | 242.33 | 303.00 | 323.33 | 292.00 | 280.62 | 363.75 | 220.67 | |
| ribose | 3304.00 | 1234.00 | 427.00 | 1067.00 | 900.00 | 800.00 | 503.25 | 331.00 | 425.25 | 1131.00 | 1023.00 | 634.67 | 609.00 | 584.50 | 885.00 | 763.33 | 266.50 | 452.00 | 393.50 | 759.50 | 461.00 | 653.00 | 1291.00 | 422.00 | 1210.67 | 579.00 | 703.88 | 654.75 | 645.33 | |
| salicylaldehyde | 2001.00 | 446.00 | 678.00 | 595.00 | 780.00 | 532.50 | 789.75 | 1041.00 | 567.88 | 546.00 | 1835.00 | 750.83 | 751.00 | 550.50 | 1611.00 | 977.00 | 1147.00 | 762.50 | 794.50 | 583.00 | 613.00 | 302.00 | 496.33 | 451.00 | 1068.67 | 392.00 | 794.25 | 596.88 | 582.56 | |
| serine | 43579.00 | 63024.00 | 48034.00 | 64403.00 | 60607.50 | 52982.00 | 46306.88 | 57775.00 | 42730.75 | 41647.00 | 31369.00 | 44822.50 | 53064.00 | 41257.50 | 50180.00 | 38802.83 | 34750.50 | 46372.00 | 50287.00 | 48363.50 | 31578.00 | 54419.00 | 58845.33 | 65675.00 | 44548.00 | 45295.00 | 50572.12 | 51461.25 | 51453.33 | |
| shikimic acid | 489.00 | 897.00 | 180.00 | 429.00 | 233.00 | 522.00 | 275.75 | 204.00 | 274.50 | 213.00 | 313.00 | 297.67 | 422.50 | 217.50 | 512.00 | 315.17 | 239.50 | 344.00 | 290.00 | 210.50 | 224.00 | 167.00 | 236.33 | 263.00 | 232.33 | 204.00 | 350.38 | 361.00 | 241.78 | |
| sorbitol | 260.00 | 472.00 | 368.00 | 400.00 | 407.00 | 207.00 | 509.62 | 468.00 | 385.50 | 602.00 | 72.00 | 591.33 | 316.50 | 149.00 | 553.00 | 1072.83 | 605.00 | 511.50 | 6670.00 | 458.50 | 371.00 | 496.00 | 344.67 | 477.00 | 532.67 | 106.00 | 522.00 | 427.12 | 373.67 | |
| spermidine | 334.00 | 115.00 | 198.00 | 320.00 | 493.50 | 187.00 | 251.00 | 83.00 | 135.00 | 174.00 | 140.00 | 321.67 | 337.00 | 283.00 | 512.00 | 236.67 | 152.50 | 182.00 | 179.50 | 305.00 | 351.00 | 155.00 | 430.33 | 243.00 | 146.00 | 112.00 | 258.00 | 223.75 | 214.22 | |
| stearic acid | 534901.00 | 98720.00 | 263517.00 | 480096.00 | 199616.00 | 167675.50 | 244278.88 | 276012.00 | 184741.75 | 113160.00 | 409050.00 | 309691.67 | 260056.00 | 129001.00 | 338115.00 | 307463.83 | 205175.00 | 218134.00 | 305100.50 | 184189.00 | 128440.00 | 116130.00 | 277616.00 | 110870.00 | 149799.33 | 127347.00 | 213103.50 | 177825.62 | 204322.67 | |
| stigmasterol | 471.00 | 159.00 | 113.00 | 393.00 | 268.00 | 262.50 | 267.75 | 176.00 | 190.62 | 223.00 | 257.00 | 225.17 | 159.00 | 281.00 | 770.00 | 236.00 | 193.00 | 152.00 | 157.50 | 246.50 | 331.00 | 204.00 | 338.67 | 143.00 | 243.00 | 180.00 | 257.50 | 269.50 | 207.44 | |
| succinic acid | 997.00 | 231.00 | 1082.00 | 1809.00 | 1157.50 | 1176.00 | 1156.50 | 903.00 | 1459.00 | 621.00 | 592.00 | 1015.67 | 917.00 | 1056.50 | 638.00 | 1427.00 | 1277.50 | 1333.50 | 2162.50 | 927.50 | 1508.00 | 996.00 | 1019.33 | 489.00 | 1145.33 | 350.00 | 1134.25 | 2506.38 | 1290.22 | |
| sucrose | 257.00 | 457.00 | 998.00 | 330.00 | 80.50 | 213.00 | 755.25 | 320.00 | 337.00 | 1575.00 | 4253.00 | 271.67 | 363.50 | 1128.50 | 251.00 | 452.67 | 389.50 | 1413.00 | 1097.50 | 1497.00 | 274.00 | 80.00 | 180.33 | 71.00 | 195.67 | 32.00 | 463.75 | 207.50 | 356.67 | |
| tagatose | 130.00 | 78.00 | 127.00 | 120.00 | 160.00 | 148.00 | 170.50 | 63.00 | 96.88 | 109.00 | 115.00 | 152.33 | 86.50 | 203.50 | 299.00 | 108.33 | 143.00 | 73.50 | 122.00 | 91.00 | 169.00 | 122.00 | 154.00 | 317.00 | 79.33 | 103.00 | 163.62 | 156.50 | 129.33 | |
| taurine | 116914.00 | 75571.00 | 161342.00 | 91252.00 | 82058.00 | 86677.00 | 94053.00 | 75520.00 | 151168.00 | 104758.00 | 74285.00 | 71369.50 | 127665.00 | 104795.50 | 45344.00 | 97140.50 | 196887.00 | 159518.50 | 126296.00 | 109587.50 | 116078.00 | 130693.00 | 98800.33 | 73789.00 | 103268.67 | 209905.00 | 81817.38 | 99405.62 | 113840.22 | |
| threitol | 191.00 | 80.00 | 174.00 | 132.00 | 260.50 | 331.50 | 277.62 | 117.00 | 244.88 | 121.00 | 194.00 | 253.67 | 227.50 | 243.00 | 324.00 | 193.17 | 191.00 | 202.50 | 166.50 | 183.00 | 237.00 | 288.00 | 362.00 | 275.00 | 303.00 | 230.00 | 218.00 | 227.50 | 242.33 | |
| threonic acid | 7618.00 | 1175.00 | 9734.00 | 6663.00 | 6289.00 | 4247.50 | 6211.50 | 3775.00 | 8188.00 | 9121.00 | 6223.00 | 5883.33 | 8067.00 | 6038.50 | 5172.00 | 8431.83 | 11922.50 | 7636.50 | 5947.00 | 6517.50 | 5499.00 | 3886.00 | 7315.67 | 2916.00 | 7186.33 | 8011.00 | 5066.25 | 5541.12 | 6856.56 | |
| threonine | 25898.00 | 46904.00 | 30398.00 | 38842.00 | 38066.50 | 36549.50 | 31083.25 | 38664.00 | 36101.25 | 28835.00 | 32053.00 | 27943.17 | 36365.00 | 29763.50 | 31016.00 | 27108.83 | 30314.00 | 37017.50 | 32764.00 | 42728.50 | 22556.00 | 34573.00 | 37881.67 | 41556.00 | 35340.00 | 34881.00 | 34263.38 | 37008.62 | 38469.89 | |
| thymine | 145.00 | 291.00 | 78.00 | 135.00 | 130.50 | 168.00 | 134.88 | 134.00 | 135.50 | 146.00 | 167.00 | 164.50 | 100.00 | 174.50 | 402.00 | 127.00 | 187.50 | 177.50 | 148.50 | 294.50 | 125.00 | 81.00 | 154.67 | 109.00 | 165.00 | 199.00 | 159.50 | 165.25 | 140.89 | |
| tocopherol alpha | 1450.00 | 2812.00 | 1483.00 | 4169.00 | 999.00 | 1543.00 | 1105.12 | 818.00 | 2945.88 | 2350.00 | 5312.00 | 1335.17 | 719.00 | 447.50 | 1504.00 | 2407.17 | 2207.50 | 2458.50 | 461.00 | 1520.00 | 331.00 | 2079.00 | 1575.67 | 165.00 | 3492.67 | 1085.00 | 591.38 | 1803.88 | 1219.00 | |
| trans-4-hydroxyproline | 554.00 | 271.00 | 492.00 | 475.00 | 328.50 | 519.50 | 396.00 | 322.00 | 467.00 | 356.00 | 654.00 | 326.67 | 292.50 | 339.00 | 509.00 | 548.17 | 405.00 | 336.00 | 342.00 | 561.00 | 342.00 | 385.00 | 363.67 | 297.00 | 581.67 | 714.00 | 395.50 | 420.62 | 407.56 | |
| trehalose | 2722.00 | 10021.00 | 911.00 | 2425.00 | 3737.50 | 6401.00 | 2129.00 | 6316.00 | 4621.12 | 7704.00 | 16580.00 | 2185.50 | 1371.00 | 2359.00 | 5784.00 | 7616.67 | 2859.00 | 3172.00 | 2190.50 | 1296.50 | 1726.00 | 2319.00 | 2929.33 | 3332.00 | 5746.00 | 2413.00 | 3331.38 | 4689.75 | 4564.11 | |
| triethanolamine | 437.00 | 161.00 | 474.00 | 210.00 | 218.00 | 279.50 | 383.62 | 267.00 | 223.38 | 155.00 | 1177.00 | 285.17 | 330.50 | 216.50 | 807.00 | 234.83 | 243.50 | 216.50 | 220.50 | 162.50 | 203.00 | 120.00 | 301.67 | 229.00 | 271.67 | 288.00 | 346.12 | 255.25 | 228.67 | |
| tryptophan | 615.00 | 4525.00 | 286.00 | 1517.00 | 7611.00 | 509.00 | 9335.38 | 5112.00 | 7642.25 | 4181.00 | 4997.00 | 10861.50 | 5076.50 | 10808.50 | 11401.00 | 7799.33 | 5760.00 | 7525.00 | 5095.00 | 13152.00 | 7773.00 | 12173.00 | 7630.67 | 43757.00 | 9600.33 | 7494.00 | 8238.75 | 6381.88 | 8679.67 | |
| tyrosine | 24003.00 | 105227.00 | 25008.00 | 44915.00 | 43134.00 | 34149.50 | 35941.50 | 60725.00 | 40301.75 | 50664.00 | 23213.00 | 34844.33 | 44317.00 | 31237.50 | 47990.00 | 32198.50 | 26686.50 | 41752.50 | 27940.00 | 56875.50 | 25384.00 | 41598.00 | 48963.33 | 46616.00 | 42480.67 | 37104.00 | 43109.00 | 41281.88 | 45488.00 | |
| UDP GlcNAc | 318.00 | 442.00 | 267.00 | 428.00 | 148.00 | 236.00 | 121.12 | 320.00 | 452.88 | 411.00 | 350.00 | 155.00 | 139.50 | 147.50 | 354.00 | 354.00 | 377.00 | 114.00 | 230.50 | 204.00 | 79.00 | 129.00 | 278.67 | 66.00 | 460.33 | 440.00 | 133.38 | 490.12 | 214.33 | |
| UDP-glucuronic acid | 187.00 | 212.00 | 175.00 | 248.00 | 156.00 | 392.50 | 210.88 | 376.00 | 269.62 | 414.00 | 408.00 | 268.33 | 117.50 | 138.50 | 350.00 | 294.67 | 175.50 | 131.00 | 221.50 | 267.00 | 137.00 | 196.00 | 209.33 | 157.00 | 265.00 | 262.00 | 238.38 | 290.62 | 185.89 | |
| uracil | 15438.00 | 26112.00 | 14068.00 | 24754.00 | 22845.00 | 22519.50 | 15814.50 | 44600.00 | 26672.25 | 29410.00 | 15409.00 | 8319.50 | 21138.00 | 11320.50 | 5474.00 | 20047.00 | 7235.50 | 33753.50 | 17740.50 | 28812.50 | 8726.00 | 25575.00 | 19128.33 | 31952.00 | 24009.67 | 22970.00 | 19914.62 | 28699.38 | 21878.67 | |
| urea | 33928.00 | 30968.00 | 68894.00 | 83474.00 | 102783.00 | 164501.00 | 126120.50 | 71122.00 | 106255.38 | 61293.00 | 93851.00 | 94889.33 | 74894.50 | 94411.00 | 102701.00 | 91044.17 | 110717.00 | 72835.50 | 110376.50 | 98558.50 | 183715.00 | 109410.00 | 100021.00 | 123706.00 | 144538.33 | 197700.00 | 99151.38 | 110173.75 | 106795.44 | |
| uric acid | 1082.00 | 948.00 | 3503.00 | 1435.00 | 2539.50 | 2008.00 | 2534.12 | 2043.00 | 4412.00 | 2815.00 | 1624.00 | 3397.50 | 5663.00 | 1983.50 | 1511.00 | 4252.67 | 6002.50 | 4715.00 | 2142.50 | 5243.50 | 7534.00 | 6773.00 | 2658.00 | 133.00 | 3174.00 | 5253.00 | 2639.12 | 4003.88 | 2167.56 | |
| uridine | 2742.00 | 2719.00 | 517.00 | 269.00 | 2251.50 | 1373.50 | 1859.38 | 1710.00 | 1003.62 | 2048.00 | 499.00 | 2043.83 | 2278.50 | 1845.50 | 3741.00 | 1552.33 | 274.50 | 1824.50 | 1459.50 | 2293.00 | 1652.00 | 1963.00 | 2738.00 | 2577.00 | 2469.00 | 1124.00 | 2406.50 | 970.62 | 1783.78 | |
| uridine-5^-monophosphate | 249.00 | 29.00 | 83.00 | 244.00 | 88.00 | 329.50 | 124.88 | 17.00 | 114.75 | 82.00 | 134.00 | 105.17 | 94.00 | 101.00 | 306.00 | 129.50 | 123.00 | 86.50 | 99.00 | 103.00 | 91.00 | 78.00 | 139.00 | 80.00 | 240.33 | 193.00 | 206.88 | 141.88 | 101.33 | |
| valine | 57860.00 | 165499.00 | 65814.00 | 85463.00 | 99329.00 | 92100.50 | 98960.62 | 136549.00 | 104117.75 | 95151.00 | 74486.00 | 83176.17 | 107415.00 | 101844.50 | 95218.00 | 72511.67 | 80977.00 | 104110.00 | 101515.00 | 132420.00 | 116330.00 | 136947.00 | 100878.00 | 192602.00 | 97184.33 | 110171.00 | 105883.50 | 101804.50 | 111651.11 | |
| xanthine | 276.00 | 5429.00 | 228.00 | 1441.00 | 737.50 | 1896.50 | 514.25 | 733.00 | 2170.62 | 1204.00 | 132.00 | 467.67 | 874.50 | 495.50 | 549.00 | 793.50 | 1372.50 | 2802.00 | 702.00 | 4100.50 | 516.00 | 882.00 | 489.00 | 1344.00 | 734.00 | 2265.00 | 991.38 | 1288.12 | 994.44 | |
| xanthosine | 150.00 | 55.00 | 60.00 | 131.00 | 130.00 | 185.00 | 137.00 | 61.00 | 142.50 | 92.00 | 129.00 | 130.50 | 101.50 | 130.00 | 409.00 | 114.67 | 104.50 | 250.50 | 151.00 | 113.50 | 115.00 | 96.00 | 122.67 | 110.00 | 113.67 | 141.00 | 141.75 | 127.88 | 102.11 | |
| xylitol | 1448.00 | 622.00 | 642.00 | 628.00 | 592.50 | 867.50 | 498.00 | 1423.00 | 985.25 | 1937.00 | 336.00 | 504.00 | 709.00 | 386.50 | 461.00 | 730.67 | 673.00 | 760.00 | 1129.00 | 1375.50 | 851.00 | 1164.00 | 603.00 | 382.00 | 1059.00 | 1151.00 | 574.62 | 684.62 | 817.44 |
Factors:
| F1 | Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:No |
| F2 | Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes |
| F3 | Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No |
| F4 | Sex:F | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes |
| F5 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:No |
| F6 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma, multiple primaries | Tumor Present:Yes |
| F7 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No |
| F8 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:No |
| F9 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes |
| F10 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:Yes |
| F11 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ bac | Tumor Present:No |
| F12 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No |
| F13 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:No |
| F14 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:No |
| F15 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ bac | Tumor Present:Yes |
| F16 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes |
| F17 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/BAC | Tumor Present:Yes |
| F18 | Sex:F | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma w/ BAC | Tumor Present:Yes |
| F19 | Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:No |
| F20 | Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes |
| F21 | Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No |
| F22 | Sex:M | Smoking Status:Current Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes |
| F23 | Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:No |
| F24 | Sex:M | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:No |
| F25 | Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma | Tumor Present:Yes |
| F26 | Sex:M | Smoking Status:Ex-Smoker | Diagnosis:Adenocarcinoma | Tumor Present:Yes |
| F27 | Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:No |
| F28 | Sex:M | Smoking Status:Ex-Smoker | Diagnosis:adenocarcinoma w/ BAC | Tumor Present:Yes |
| F29 | Sex:- | Smoking Status:- | Diagnosis:- | Tumor Present:- |
