Data for ST001873
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 |
|---|---|---|---|---|---|---|---|---|---|---|
| 10-HYDROXYDECANOATE | 1594.00 | 747.00 | 601.00 | 150.00 | 158.00 | 35.00 | 112102.00 | 114695.00 | 106466.00 | |
| 12(13)-EpOME-[d4] | 333.00 | 602.00 | 374.00 | 13.00 | 174.00 | 14.00 | 71.00 | 61.00 | 98.00 | |
| 13-OxoODE | 1153.00 | 580.00 | 746.00 | 1694.00 | 1680.00 | 1447.00 | 673.00 | 198.00 | 1386.00 | |
| 1,4-Chrysenequinone | 79.00 | 85.00 | 58.00 | 28833.00 | 33013.00 | 27318.00 | 1702.00 | 998.00 | 1531.00 | |
| 1-(4-Methoxyphenyl)-1-pentene-3-one | 472.00 | 232.00 | 311.00 | 141.00 | 22.00 | 30.00 | 85180.00 | 83440.00 | 74903.00 | |
| 1,5-Naphthalenediamine | 18301.00 | 22091.00 | 17998.00 | 143354.00 | 162543.00 | 133999.00 | 83602.00 | 68538.00 | 57431.00 | |
| 1,6-ANHYDRO-B-GLUCOSE | 2150.00 | 2041.00 | 1903.00 | 773.00 | 537.00 | 492.00 | 1470.00 | 2375.00 | 1353.00 | |
| 17beta-Trenbolone | 35.00 | 46.00 | 62.00 | 79.00 | 19.00 | 32.00 | 2352.00 | 1995.00 | 1295.00 | |
| 1,7-Dimethyluric acid | 7671.00 | 8411.00 | 8024.00 | 488.00 | 9.00 | 4.00 | 56421.00 | 56857.00 | 58114.00 | |
| 17-Methyltestosterone | 9884.00 | 7514.00 | 7186.00 | 4444.00 | 2003.00 | 4164.00 | 62.00 | 62.00 | 35.00 | |
| 18:1(2S-OH) Ceramide | - | - | 8.00 | 244863.00 | 287229.00 | 265042.00 | 41.00 | 268.00 | 12.00 | |
| 1-Dodecyl-2-pyrrolidinone | 22042.00 | 11566.00 | 13682.00 | 94.00 | 3894.00 | 108.00 | 2211.00 | 4472.00 | 3574.00 | |
| 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine | 456939.00 | 281587.00 | 295562.00 | 119128.00 | 151671.00 | 119432.00 | 124.00 | 22.00 | 12.00 | |
| 1H-indole-3-carboxylic acid | 1259.00 | 1671.00 | 1288.00 | 28.00 | 25.00 | 90.00 | 282335.00 | 288037.00 | 276276.00 | |
| 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine | 12420.00 | 12554.00 | 13562.00 | 13.00 | 18.00 | 7.00 | 204.00 | 376.00 | 171.00 | |
| 1-METHYLNICOTINAMIDE | 537.00 | 833.00 | 630.00 | 298.00 | 112.00 | 32.00 | 212148.00 | 247191.00 | 226856.00 | |
| 1-Methylxanthine | 18360.00 | 15547.00 | 26518.00 | 478.00 | - | 64.00 | 75823.00 | 75082.00 | 84870.00 | |
| 1-OLEOYL-RAC-GLYCEROL | 483675.00 | 484444.00 | 528650.00 | 1045.00 | 884.00 | 756.00 | 141.00 | 21.00 | 71.00 | |
| 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine | 1518.00 | 2059.00 | 963.00 | 231314.00 | 272672.00 | 218895.00 | 10.00 | 25.00 | 10.00 | |
| 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine | 329018.00 | 319276.00 | 285761.00 | 6907.00 | 14072.00 | 9921.00 | 82.00 | 281.00 | 300.00 | |
| 1-Stearoyl-sn-glycero-3-phosphocholine | 134368.00 | 102671.00 | 88384.00 | 449.00 | 606.00 | 374.00 | 632.00 | 465.00 | 410.00 | |
| 2^,2^-Difluoro-2^-deoxyuridine | 86.00 | 119.00 | 76.00 | 6120.00 | 6814.00 | 6679.00 | 190.00 | 161.00 | 1102.00 | |
| 2,2^-(Tetradecylimino)diethanol | 8894.00 | 9558.00 | 9068.00 | 6.00 | - | 2.00 | 1550.00 | 1777.00 | 1301.00 | |
| [2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl... | 4723.00 | 5285.00 | 3757.00 | 23770314.00 | 24828974.00 | 22895518.00 | 40.00 | - | 49.00 | |
| 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol | 1468.00 | 1314.00 | 1586.00 | - | - | - | 48405.00 | 52803.00 | 47557.00 | |
| 2,4,6-Trimethylpyridine | 379438.00 | 339885.00 | 384878.00 | 2120.00 | 3080.00 | 4881.00 | 599192.00 | 432248.00 | 92508.00 | |
| 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy... | 564.00 | 336.00 | 541.00 | 107.00 | 15.00 | 47.00 | 6872.00 | 7390.00 | 8839.00 | |
| 2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-1... | - | - | 12.00 | 19.00 | 40.00 | 51.00 | 306.00 | 544.00 | 38.00 | |
| 2-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimeth... | 417.00 | 467.00 | 243.00 | - | - | - | 4467.00 | 1749.00 | 1832.00 | |
| 2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,1... | 669.00 | 450.00 | 370.00 | - | - | - | 615.00 | 4371.00 | 4566.00 | |
| 2,6-di-tert-Butylphenol | - | - | 872.00 | 680.00 | 206.00 | 349.00 | 557.00 | 124.00 | 355.00 | |
| 2,6-Xylidine | 834862.00 | 869415.00 | 858479.00 | 5249.00 | 4309.00 | 3728.00 | 892015.00 | 840972.00 | 871362.00 | |
| 2,8-Quinolinediol | 793.00 | 267.00 | 857.00 | 144.00 | 77.00 | 178.00 | 8756.00 | 9291.00 | 7953.00 | |
| 2,8-Quinolinediol; AIF; CE10; CorrDec | 411.00 | 288.00 | 184.00 | 308.00 | 755.00 | 149.00 | 35418.00 | 37416.00 | 41361.00 | |
| 2-acetoxy-4-pentadecylbenzoic acid | 112912.00 | 99990.00 | 107325.00 | 4469.00 | 3290.00 | 2488.00 | 94269.00 | 188981.00 | 93797.00 | |
| 2-Acetylpyrazine | 5864.00 | 6384.00 | 5988.00 | 634.00 | 1103.00 | 167.00 | 1795.00 | 15440.00 | 16910.00 | |
| 2-Aminoacetophenone | 37973.00 | 9576.00 | 33493.00 | 16920.00 | 17521.00 | 15398.00 | 15203.00 | 17354.00 | 60710.00 | |
| 2-Aminobenzoic acid | 420.00 | 160.00 | 267.00 | 405.00 | 220.00 | 375.00 | 1214.00 | 3711.00 | 3553.00 | |
| 2-Aminocaprylic acid; LC-tDDA; CE20 | 1385.00 | 1447.00 | 1068.00 | - | - | - | 151660.00 | 144919.00 | 124833.00 | |
| 2-Aminoethanethiol | 1575.00 | 1414.00 | 707.00 | 783.00 | 375.00 | 269.00 | 97732.00 | 97787.00 | 89914.00 | |
| 2-Benzoxazolinone | 240.00 | 159.00 | 131.00 | 131.00 | 80.00 | 377.00 | 79142.00 | 73723.00 | 69492.00 | |
| 2-Deoxyadenosine; LC-tDDA; CE10 | 1.00 | 77.00 | 273.00 | 537.00 | 951.00 | 771.00 | 6489.00 | 5679.00 | 5214.00 | |
| 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE | 296.00 | 215.00 | 570.00 | 111.00 | 370.00 | 51.00 | 93460.00 | 91183.00 | 89507.00 | |
| 2-Hydroxybenzonitrile | 1797.00 | 1908.00 | 1636.00 | 636.00 | 522.00 | 380.00 | 5330.00 | 5304.00 | 5974.00 | |
| 2-Hydroxychalcone | 105.00 | 115.00 | 38.00 | 68.00 | 190.00 | 119.00 | 3632.00 | 3709.00 | 1937.00 | |
| 2-HYDROXYPYRIDINE | 2061.00 | 2267.00 | 2194.00 | 1251.00 | 647.00 | 1463.00 | 441.00 | 2399.00 | 731.00 | |
| 2-Hydroxyquinoline | 343.00 | 759.00 | 544.00 | 615.00 | 612.00 | 573.00 | 557.00 | 1441.00 | 688.00 | |
| 2-methoxy-4-pentadecylbenzoic acid | 1134.00 | 160.00 | 221.00 | 6.00 | 168.00 | 285.00 | 68.00 | 132.00 | - | |
| 2-Methylindole | 151402.00 | 157997.00 | 160387.00 | 1262.00 | 955.00 | 2515.00 | 237224.00 | 229169.00 | 227856.00 | |
| 2-Methylpyrrolidine | 880.00 | 649.00 | 420.00 | 2490.00 | 2382.00 | 2503.00 | 31891.00 | 31578.00 | 27765.00 | |
| 2-Naphthalenol | 162.00 | 265.00 | 163.00 | 131.00 | 120.00 | 160.00 | 31785.00 | 25204.00 | 23481.00 | |
| 2-Naphthylamine | 285177.00 | 253046.00 | 266891.00 | 5953.00 | 277.00 | 3931.00 | 443293.00 | 402336.00 | 396238.00 | |
| 2-Oxindole; LC-tDDA; CE10 | 93.00 | 105.00 | 89.00 | 33.00 | 359.00 | 407.00 | 425156.00 | 228940.00 | 194335.00 | |
| 2-Oxindole; LC-tDDA; CE20 | 1245.00 | 20560.00 | 1519.00 | 269.00 | 57.00 | 49.00 | 563532.00 | 978718.00 | 926609.00 | |
| 2-Oxindole; LC-tDDA; CE40 | 21016.00 | 20446.00 | 19984.00 | 38.00 | 303.00 | 245.00 | 168828.00 | 151338.00 | 159244.00 | |
| (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid | 69.00 | 230.00 | 432.00 | 266.00 | 584.00 | 445.00 | 24432.00 | 24921.00 | 21527.00 | |
| 2-PHENYLACETAMIDE | 6897.00 | 8964.00 | 7611.00 | 2152.00 | 1488.00 | 2198.00 | 451026.00 | 412473.00 | 400083.00 | |
| 2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec | 1427.00 | 1082.00 | 1265.00 | 739.00 | 218.00 | 125.00 | 404437.00 | 415899.00 | 389115.00 | |
| 2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec | 1085.00 | 1039.00 | 1486.00 | 848.00 | 884.00 | 702.00 | 32401.00 | 33411.00 | 35197.00 | |
| 2-Piperidone | 47478.00 | 45387.00 | 41567.00 | 2166.00 | 3299.00 | 492.00 | 191877.00 | 181568.00 | 970560.00 | |
| 2-Pyrrolidinone; AIF; CE10; CorrDec | 10877.00 | 13267.00 | 13598.00 | 8106.00 | 6473.00 | 11976.00 | 246533.00 | 250649.00 | 265996.00 | |
| 2-QUINOLINECARBOXYLIC ACID | 1212.00 | 1015.00 | 1204.00 | 492.00 | 791.00 | 346.00 | 14793.00 | 12369.00 | 11754.00 | |
| 2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,... | 18246.00 | 17627.00 | 16759.00 | - | - | - | 3202.00 | 2418.00 | 2207.00 | |
| (2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17... | 1568.00 | 1197.00 | 1192.00 | - | - | - | 147445.00 | 135138.00 | 136062.00 | |
| (2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((... | 298.00 | 87.00 | 237.00 | - | 1.00 | 8.00 | 96431.00 | 90838.00 | 92222.00 | |
| (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydr... | 41.00 | - | 9.00 | 289.00 | 32.00 | 174.00 | 32.00 | 38.00 | 12.00 | |
| (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-pheny... | 113.00 | 116.00 | 23.00 | 10.00 | 43.00 | 59.00 | 116738.00 | 126777.00 | 119079.00 | |
| 3,4-Dihydroxy-L-phenylalanine | 869.00 | 1806.00 | 1832.00 | 5204.00 | 8283.00 | 4723.00 | 27907.00 | 26908.00 | 16704.00 | |
| 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic a... | 137.00 | 149.00 | 175.00 | 1030.00 | 1035.00 | 831.00 | 18588.00 | 21824.00 | 20561.00 | |
| 3-Aminophenol; LC-tDDA; CE10 | 32108.00 | 30684.00 | 32684.00 | 1243.00 | 136.00 | 624.00 | 490.00 | 4865.00 | 2534.00 | |
| 3^-Dephosphocoenzyme A | 429.00 | - | 210.00 | 512.00 | 822.00 | 303.00 | 453.00 | 316.00 | 178.00 | |
| 3-Formylindole | 30493.00 | 26638.00 | 30970.00 | 277229.00 | 332103.00 | 277446.00 | 114452.00 | 95115.00 | 84180.00 | |
| 3?-Hydroxy-12 Ketolithocholic Acid | 13144.00 | 12691.00 | 13277.00 | 245.00 | 67.00 | 135.00 | 5061.00 | 4460.00 | 3812.00 | |
| 3-HYDROXY-2-METHYL-4-PYRONE | 1605.00 | 707.00 | 621.00 | 263658.00 | 274636.00 | 251655.00 | 81987.00 | 86251.00 | 78753.00 | |
| 3?-Hydroxy-7 Ketolithocholic Acid | 1921.00 | 687.00 | 1301.00 | 822.00 | 1249.00 | 1421.00 | 2061.00 | 1974.00 | 2812.00 | |
| 3-HYDROXYBENZOIC ACID | 496.00 | 376.00 | 440.00 | 7299.00 | 1293.00 | 7120.00 | 13642.00 | 17041.00 | 19078.00 | |
| 3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec | 2036.00 | 2371.00 | 2267.00 | 15.00 | 102.00 | 32.00 | 1639891.00 | 1686521.00 | 1612154.00 | |
| 3-Ketocholanic Acid | 669.00 | 630.00 | 753.00 | 8.00 | - | - | 3275.00 | 2429.00 | 3156.00 | |
| 3-METHYL-2-OXOBUTANOIC ACID | 2042.00 | 1970.00 | 2987.00 | 5379.00 | 25229.00 | 18949.00 | 8972.00 | 5072.00 | 6234.00 | |
| 3-METHYLHISTAMINE | 605.00 | 910.00 | 35.00 | 26.00 | 6.00 | 14.00 | 39210.00 | 36117.00 | 38041.00 | |
| 3-Methylhistidine | 4965.00 | 7154.00 | 6649.00 | 43.00 | 144.00 | 23.00 | 824508.00 | 863842.00 | 851534.00 | |
| (3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hy... | 11172.00 | 6462.00 | 6565.00 | - | - | 43.00 | 19406.00 | 22583.00 | 18069.00 | |
| (3S,8S,9S,10R,13R,14S,17R)-17-((2R)-7-hydroxy-6-methylheptan... | 248.00 | 1013.00 | 1381.00 | 278097.00 | 306394.00 | 257897.00 | 440.00 | 904.00 | 344.00 | |
| 4-(2,5-Diethoxy-4-nitrophenyl)morpholine | 159.00 | 44.00 | 425.00 | 19.00 | 35.00 | 54.00 | 584885.00 | 545643.00 | 523803.00 | |
| 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol | 96.00 | 49.00 | 60.00 | - | 11.00 | 31.00 | 294.00 | 204.00 | 840.00 | |
| 4,4^-Sulfonyldiphenol | 44.00 | 168.00 | 198.00 | 14460.00 | 17161.00 | 12020.00 | 155.00 | 88.00 | 10.00 | |
| 4,6-Di-tert-butyl-m-cresol | 380.00 | 452.00 | 435.00 | 2049.00 | 1672.00 | 1064.00 | 1102.00 | 1037.00 | 985.00 | |
| 4-Acetamidobutyric acid | 1857.00 | 2031.00 | 1694.00 | 2439.00 | 65.00 | 1097.00 | 84115.00 | 83256.00 | 85148.00 | |
| 4-ACETAMIDOPHENOL | 266189.00 | 251834.00 | 273342.00 | 76.00 | 363.00 | 1655.00 | 656.00 | 1142.00 | 1435.00 | |
| 4-AMINOBENZOIC ACID | 345.00 | 472.00 | 324.00 | 79.00 | 405.00 | 1270.00 | 3889.00 | 3587.00 | 3960.00 | |
| 4-AMINOBUTANOIC ACID | 471.00 | 2733.00 | 2468.00 | 2420.00 | 1130.00 | 2116.00 | 75258.00 | 107861.00 | 106313.00 | |
| 4-Aminohippuric acid; AIF; CE0; MS2Dec | 419.00 | 660.00 | 787.00 | 68.00 | 111.00 | 336.00 | 277367.00 | 283774.00 | 251748.00 | |
| 4-Androstene-3,17-dione | 915.00 | 960.00 | 1189.00 | 11.00 | 9.00 | - | 106817.00 | 115596.00 | 93013.00 | |
| 4-Cholesten-3-one | 6651.00 | 4872.00 | 7314.00 | 43005.00 | 47204.00 | 45798.00 | 3352.00 | 1398.00 | 4812.00 | |
| 4-(Dimethylamino)phenylthiocyanate | 2782.00 | 2998.00 | 2713.00 | 1010.00 | 837.00 | 845.00 | 11887.00 | 9515.00 | 9941.00 | |
| 4-GUANIDINOBUTANOATE | 138.00 | 71.00 | 358.00 | 17888.00 | 17438.00 | 18951.00 | 423666.00 | 333483.00 | 400516.00 | |
| 4-Hexyloxyaniline | 64.00 | 35.00 | 43.00 | 8.00 | 60.00 | 18.00 | 4638.00 | 4403.00 | 5250.00 | |
| 4-Hexylresorcinol | 13773.00 | 13159.00 | 13799.00 | 244.00 | 1774.00 | 275.00 | 8383.00 | 8012.00 | 8357.00 | |
| 4-Hydroxy-6-methyl-2-pyrone | 464.00 | 179.00 | 510.00 | 1506.00 | 610.00 | 3568.00 | 211158.00 | 203647.00 | 198533.00 | |
| 4-hydroxybenzaldehyde | 9050.00 | 6463.00 | 9116.00 | 763.00 | 582.00 | 828.00 | 2313.00 | 2727.00 | 2408.00 | |
| 4-Hydroxybenzoylcholine | 7051.00 | 7465.00 | 6837.00 | 29122.00 | 28248.00 | 28221.00 | 6239.00 | 6163.00 | 6059.00 | |
| 4-Hydroxyhippuric acid | 768.00 | 1095.00 | 1392.00 | 96.00 | 60.00 | 19.00 | 824020.00 | 786526.00 | 742537.00 | |
| 4-HYDROXYPHENYL ACETIC ACID | 537.00 | 423.00 | 567.00 | 175.00 | 25.00 | 263.00 | 93498.00 | 84741.00 | 77046.00 | |
| 4-Hydroxyquinoline | 1714.00 | 1618.00 | 1449.00 | 495.00 | 185.00 | 355.00 | 530084.00 | 503811.00 | 465338.00 | |
| 4-Methoxyaniline | 726.00 | 607.00 | 2090.00 | 705.00 | 1088.00 | 341.00 | 66179.00 | 73237.00 | 65641.00 | |
| 4-Methyl-5-thiazoleethanol | 263.00 | - | 486.00 | 65496.00 | 55912.00 | 45916.00 | 3967.00 | 6785.00 | 10423.00 | |
| 4-Methylcoumarin | 319.00 | 451.00 | 697.00 | 185.00 | 166.00 | 259.00 | 27203.00 | 28467.00 | 25474.00 | |
| 4-Methylpyrimidine | 407.00 | 858.00 | 1060.00 | 184.00 | 93.00 | 15.00 | 13868.00 | 15518.00 | 14111.00 | |
| 4-Nonylphenol | 83.00 | 722.00 | 38.00 | 5346.00 | 7429.00 | 4775.00 | 1777.00 | 1682.00 | 1745.00 | |
| 4-OHE2-1-N7Gua | 14.00 | 4.00 | 73.00 | 5.00 | - | 35.00 | 482.00 | 981.00 | 645.00 | |
| 4-Pyridoxic acid | 4382.00 | 2275.00 | 4076.00 | 7350.00 | 4139.00 | 3614.00 | 206413.00 | 190628.00 | 169141.00 | |
| 4-Quinolinecarboxylic acid | 696.00 | 476.00 | 53.00 | 129378.00 | 119422.00 | 119136.00 | 4046.00 | 4510.00 | 7019.00 | |
| (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2... | 21377.00 | 20796.00 | 21385.00 | 10.00 | 18.00 | 89.00 | 597264.00 | 543612.00 | 547506.00 | |
| (4R)-4-((1R,3S,5S,7R,9S,10S,13R,14S,17R)-1,3,7-trihydroxy-10... | 1106.00 | 264.00 | 504.00 | 119.00 | 79.00 | 138.00 | 1858.00 | 2459.00 | 2577.00 | |
| (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrah... | 28.00 | 142.00 | 95.00 | - | 25.00 | 12.00 | 4151.00 | 3784.00 | 3487.00 | |
| (4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydro... | 489.00 | 40.00 | 42.00 | - | - | - | 1721.00 | 2332.00 | 1342.00 | |
| (4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10... | 872.00 | 692.00 | 426.00 | 2192.00 | 2066.00 | 1448.00 | 30337.00 | 28355.00 | 31718.00 | |
| (4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-... | 15.00 | - | - | 441.00 | 357.00 | 702.00 | 54.00 | 128.00 | - | |
| (4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-1... | - | 1.00 | 250.00 | 750.00 | 897.00 | 1006.00 | 37.00 | 750.00 | 99.00 | |
| (4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-... | 1696.00 | 1096.00 | 1729.00 | 3395.00 | 643.00 | 1475.00 | 925.00 | 3880.00 | 3827.00 | |
| (4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-... | 5960.00 | 1322.00 | 5479.00 | 78.00 | 80.00 | 190.00 | 4679.00 | 2978.00 | 4337.00 | |
| (4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-... | 321.00 | 577.00 | 404.00 | 214.00 | 366.00 | 269.00 | 327.00 | 24.00 | 37.00 | |
| (4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8... | 508763.00 | 497459.00 | 393463.00 | 377.00 | 1371.00 | 781.00 | 16.00 | 109.00 | 81.00 | |
| (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2... | 218.00 | 304.00 | 470.00 | 177.00 | 47.00 | 108.00 | 247366.00 | 222688.00 | 202473.00 | |
| 5,6-Benzoflavone | 144.00 | 38.00 | 36.00 | 7469.00 | 8091.00 | 7601.00 | 583.00 | 2277.00 | 264.00 | |
| 5-AMINOLEVULINIC ACID | 55.00 | 797.00 | 1117.00 | 252.00 | 386.00 | 133.00 | 6662.00 | 5581.00 | 4475.00 | |
| 5-Aminovaleric acid betaine | 43679.00 | 41901.00 | 41410.00 | 6915.00 | 5204.00 | 4980.00 | 113145.00 | 112746.00 | 112659.00 | |
| 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL | 50.00 | 67.00 | 44.00 | 16.00 | 7.00 | 7.00 | 777.00 | 1946.00 | 271.00 | |
| 5?-CHOLANIC ACID-3?-OL-6_7-DIONE | 168.00 | 19.00 | 64.00 | - | - | 131.00 | 2914.00 | 390.00 | 5342.00 | |
| 5-Cholesten-3-beta-7-alpha-diol | 39071.00 | 36486.00 | 31370.00 | 3047445.00 | 3396822.00 | 3019197.00 | 3686.00 | 3589.00 | 2443.00 | |
| 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-... | 33896.00 | 28369.00 | 22031.00 | 3544.00 | 4253.00 | 1960.00 | 14843.00 | 10741.00 | 10823.00 | |
| 5-hydroxyculmorin | 1827.00 | 1636.00 | 1956.00 | 121.00 | 35.00 | 32.00 | 18734.00 | 18274.00 | 16513.00 | |
| 5-HYDROXYINDOLE | 19303.00 | 19750.00 | 17199.00 | 74.00 | 159.00 | 149.00 | 68886.00 | 59870.00 | 63643.00 | |
| 5-Hydroxyindole-3-acetic acid | 1609.00 | 850.00 | 1194.00 | 10210.00 | 2440.00 | 10477.00 | 212567.00 | 207664.00 | 207845.00 | |
| 5-Hydroxyindoleacetic acid | 1037.00 | 806.00 | 309.00 | 10401.00 | 13098.00 | 10715.00 | 213047.00 | 211037.00 | 206104.00 | |
| 5-methoxyindole-3-carbaldehyde | 115223.00 | 116772.00 | 123798.00 | 38478.00 | 41326.00 | 14375.00 | 7259.00 | 2364.00 | 6837.00 | |
| 5-Methylcytosine | 276.00 | 1148.00 | 805.00 | 895.00 | 89.00 | 383.00 | 22283.00 | 23047.00 | 15584.00 | |
| 5-OHMe-Ur | 651.00 | 447.00 | 205.00 | 739.00 | 955.00 | 90.00 | 56847.00 | 54045.00 | 56810.00 | |
| 5-OXO-D-PROLINE | 54054.00 | 52550.00 | 50896.00 | 1477.00 | 1631.00 | 1052.00 | 3975466.00 | 3852596.00 | 3688582.00 | |
| 5-S-Methylthioadenosine; LC-tDDA; CE30 | 319.00 | - | 243.00 | 25855.00 | 28456.00 | 5726.00 | 7241.00 | 6830.00 | 6547.00 | |
| 5-VALEROLACTONE | 110.00 | 71.00 | 662.00 | 306.00 | 104.00 | 24.00 | - | 442.00 | 56.00 | |
| 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin | 226.00 | 86.00 | 160.00 | 2559.00 | 2859.00 | 2225.00 | 2.00 | - | 613.00 | |
| 6-beta-Hydroxycortisol | 614.00 | 660.00 | 473.00 | 61.00 | 25.00 | 87.00 | 66353.00 | 72154.00 | 55387.00 | |
| [6]-Gingerol | 6036.00 | 6470.00 | 6448.00 | 1161.00 | 1881.00 | 975.00 | 5473.00 | 5759.00 | 5224.00 | |
| 6-methoxyquinoline | 1413.00 | 1293.00 | 2026.00 | 25528.00 | 25549.00 | 22990.00 | 35136.00 | 33752.00 | 31742.00 | |
| 6-Methylflavonol | 9.00 | 40.00 | 9.00 | - | - | 1.00 | 128.00 | 202.00 | 585.00 | |
| 6-Quinolinol | 1579.00 | 1309.00 | 1618.00 | 9541.00 | 2532.00 | 8619.00 | 199154.00 | 190942.00 | 185944.00 | |
| (6R)-2-(hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17... | 86.00 | 166.00 | 201.00 | - | 13.00 | - | 2929.00 | 2624.00 | 3036.00 | |
| 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3... | 11.00 | 18.00 | 7.00 | 171.00 | - | 144.00 | 91.00 | 192.00 | 339.00 | |
| 7,8-dimethylalloxazine (lumichrome) | 567.00 | 538.00 | 436.00 | 159583.00 | 172259.00 | 145208.00 | 1625.00 | 382.00 | 1406.00 | |
| 7-Diethylamino-4-methylcoumarin | 135.00 | 68.00 | 190.00 | - | - | - | 295.00 | 614.00 | 8.00 | |
| 7-Hydroxymitragynine | 1.00 | 14.00 | 207.00 | 56.00 | 14.00 | 30.00 | 4423.00 | 4370.00 | 3492.00 | |
| 7-Methylguanine; LC-tDDA; CE20 | 3690.00 | 1187.00 | 3227.00 | 2708.00 | 2271.00 | 3374.00 | 1068870.00 | 953782.00 | 882506.00 | |
| 7-Oxocholesterol | 42991.00 | 38411.00 | 41136.00 | 5187.00 | 3747.00 | 4765.00 | 32.00 | 3.00 | 75.00 | |
| 8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid | 30.00 | 191.00 | 257.00 | 4.00 | 32.00 | - | 3871.00 | 2255.00 | 2626.00 | |
| 8-Hydroxyquinoline | 780.00 | 696.00 | 528.00 | 410.00 | 493.00 | 105.00 | 2314.00 | 748.00 | 1585.00 | |
| (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyace... | 1719.00 | 1322.00 | 1222.00 | - | 38.00 | - | 35193.00 | 41867.00 | 29412.00 | |
| 9(10)-EpOME-[d4] | 789.00 | 404.00 | 1359.00 | 1376.00 | 1561.00 | 1702.00 | 424.00 | 127.00 | 328.00 | |
| 9-HODE | 557.00 | 519.00 | 424.00 | 242.00 | 13.00 | 134.00 | 717.00 | 603.00 | 1468.00 | |
| 9-HOTrE | 82.00 | 561.00 | 509.00 | - | - | 35.00 | 2592.00 | 3326.00 | 2248.00 | |
| Acacetin | 9962.00 | 10125.00 | 10181.00 | - | - | - | 85.00 | 216.00 | 119.00 | |
| Acenapthylene | 6217.00 | 5975.00 | 5085.00 | 50.00 | 14.00 | 71.00 | 269.00 | 1003.00 | 84.00 | |
| Acetaminophen | 49141.00 | 47136.00 | 46651.00 | 260.00 | 2772.00 | 2564.00 | 89576.00 | 17179.00 | 16417.00 | |
| Acetaminophen glucuronide | 11402.00 | 12862.00 | 12615.00 | 305.00 | - | 119.00 | 219.00 | 156.00 | 1619.00 | |
| Acetylcarnitine | 69381.00 | 74440.00 | 58848.00 | 414563.00 | 457263.00 | 453657.00 | 65526.00 | 61551.00 | 59954.00 | |
| Acetyl tributyl citrate | 695.00 | 795.00 | 941.00 | 1174547.00 | 1222341.00 | 1118643.00 | 178.00 | 99.00 | 231.00 | |
| Adenine | 20447.00 | 25440.00 | 28211.00 | 67088.00 | 66880.00 | 58311.00 | 924306.00 | 912474.00 | 804179.00 | |
| Adenosine | 176.00 | 15.00 | 150.00 | 310691.00 | 328864.00 | 267359.00 | 203218.00 | 211439.00 | 199274.00 | |
| Adenosine 5^-monophosphate | - | 328.00 | 251.00 | 9623.00 | 26693.00 | 20629.00 | 7503.00 | 4443.00 | 7587.00 | |
| Adenosine_Diphosphate | 67.00 | 82.00 | 17.00 | 37847.00 | 50991.00 | 28373.00 | 145.00 | 3264.00 | 1612.00 | |
| Adenosine monophosphate (AMP) | 149.00 | 222.00 | 231.00 | 59529.00 | 321625.00 | 46561.00 | 98.00 | 2391.00 | 117.00 | |
| Adipoyl-carnitine; LC-tDDA; CE10 | 14134.00 | 13273.00 | 14045.00 | 90.00 | 96.00 | 42.00 | 3557.00 | 3963.00 | 3590.00 | |
| Adipoyl-carnitine; LC-tDDA; CE20 | 3474.00 | 3182.00 | 3051.00 | 158.00 | 265.00 | 157.00 | 933500.00 | 1054968.00 | 901425.00 | |
| Adipoyl-carnitine; LC-tDDA; CE40 | 3668.00 | 3472.00 | 2833.00 | 118.00 | - | 76.00 | 382195.00 | 410480.00 | 399927.00 | |
| Albuterol | 64.00 | 112.00 | 13.00 | 84.00 | 559.00 | 20.00 | 264864.00 | 258667.00 | 251405.00 | |
| Alliin; LC-tDDA; CE20 | 1639.00 | 870.00 | 1023.00 | - | 494.00 | 85.00 | 452255.00 | 490766.00 | 472719.00 | |
| ALPHA-D-GLUCOSE 1-PHOSPHATE | 353.00 | 21.00 | 249.00 | 1627.00 | 1612.00 | 1654.00 | 1699.00 | 1616.00 | 445.00 | |
| alpha-Glutamyl-Tyrosine | 9213.00 | 1765.00 | 8311.00 | 37360.00 | 12576.00 | 38123.00 | 21062.00 | 23858.00 | 23137.00 | |
| alpha-Hederin | - | 1.00 | - | 12355.00 | 18208.00 | 11438.00 | 4.00 | 26.00 | 34.00 | |
| alpha-Linolenoyl Ethanolamide | 8.00 | - | 85.00 | 788.00 | 955.00 | 140.00 | 74.00 | 41.00 | 11.00 | |
| alpha-TOCHOPHERYL ACETATE | 97.00 | 69.00 | 279.00 | 3716.00 | 3204.00 | 2835.00 | 479.00 | 226.00 | 56.00 | |
| AM580 | 197.00 | 18.00 | 266.00 | 4.00 | 1.00 | 21.00 | 32.00 | 1.00 | 75.00 | |
| Anabasamine | 1202.00 | 864.00 | 635.00 | 966.00 | 302.00 | 1222.00 | 330719.00 | 337116.00 | 316372.00 | |
| ANDROSTERONE | 1455.00 | 3389.00 | 1938.00 | 30.00 | 45.00 | - | 150361.00 | 162806.00 | 162583.00 | |
| Aniline | 12013.00 | 10441.00 | 11418.00 | 844.00 | 940.00 | 337.00 | 19629.00 | 21138.00 | 19782.00 | |
| Aniline; AIF; CE30; CorrDec | 3037.00 | 10738.00 | 11418.00 | 1681.00 | 3701.00 | 1962.00 | 19539.00 | 5464.00 | 20322.00 | |
| ANTHRANILATE | 2340.00 | 2559.00 | 2854.00 | 288.00 | 208.00 | 162.00 | 871550.00 | 836112.00 | 805936.00 | |
| Arachidonoyl-carnitine; LC-tDDA; CE30 | 2565.00 | 1826.00 | 2305.00 | 462.00 | 187.00 | 552.00 | 7.00 | 12.00 | 9.00 | |
| Arachidonoyl Ethanolamide | 6.00 | - | - | 3959.00 | 5142.00 | 4025.00 | - | 36.00 | 39.00 | |
| Aspartate | 1410.00 | 1881.00 | 2024.00 | 107476.00 | 92899.00 | 97804.00 | 2445.00 | 5565.00 | 5628.00 | |
| ASP-PHE | 1836.00 | 1823.00 | 2217.00 | 568.00 | 585.00 | 311.00 | 376474.00 | 388053.00 | 361676.00 | |
| Atenolol | 19066.00 | 20502.00 | 20630.00 | 1.00 | 132.00 | 67.00 | 220.00 | 160.00 | 2.00 | |
| Atenolol acid | 12283.00 | 12016.00 | 12203.00 | 71.00 | 137.00 | 17.00 | 2515.00 | 2377.00 | 2861.00 | |
| Atractylenolide III | 7770.00 | 7239.00 | 6896.00 | 11.00 | 530.00 | 106.00 | 10621.00 | 10380.00 | 10245.00 | |
| Atrazine-desethyl | 4771.00 | 3738.00 | 3355.00 | 55899.00 | 76015.00 | 58037.00 | 2061.00 | 6752.00 | 11569.00 | |
| Azacyclotridecan-2-one | 2047.00 | 2407.00 | 2826.00 | 12869.00 | 14805.00 | 15042.00 | 1507.00 | 1274.00 | 2357.00 | |
| Azelaic acid | 4.00 | 354.00 | - | 309.00 | 179.00 | 141.00 | 2792.00 | 3147.00 | 4507.00 | |
| Baicalin | 48.00 | 103.00 | 97.00 | 71.00 | 1.00 | 52.00 | 208722.00 | 196978.00 | 178093.00 | |
| BENZALDEHYDE | 70037.00 | 69562.00 | 70992.00 | 11540.00 | 683.00 | 8947.00 | 81637.00 | 79157.00 | 73694.00 | |
| Benzoic acid | 41544.00 | 11049.00 | 5221.00 | 35861.00 | 39682.00 | 37062.00 | 6560.00 | 6941.00 | 7722.00 | |
| Benzoylecgonine | 121.00 | 94.00 | 136.00 | - | 579.00 | 561.00 | 2621.00 | 510.00 | 2840.00 | |
| Benzyl-butyl-phthalate | 304.00 | 846.00 | 941.00 | 9453.00 | 7223.00 | 3048.00 | 178.00 | 197.00 | 187.00 | |
| beta-Alanine | 317.00 | 36.00 | 17.00 | 19287.00 | 17166.00 | 17902.00 | 882.00 | 748.00 | 1064.00 | |
| BETAINE | 34359.00 | 29995.00 | 19833.00 | 87106.00 | 67629.00 | 86798.00 | 31126.00 | 5149.00 | 27729.00 | |
| Betaine; CE30 | 8978.00 | 19898.00 | 26648.00 | 38365.00 | 28295.00 | 61119.00 | 10697.00 | 7999.00 | 25527.00 | |
| Bilirubin | 41011.00 | 48571.00 | 28886.00 | 8413.00 | 9504.00 | 7825.00 | 24.00 | - | 9.00 | |
| Biliverdin | 51146.00 | 48548.00 | 47663.00 | 225.00 | 84.00 | 47.00 | 13.00 | 30.00 | 14.00 | |
| Biotin | 307.00 | 447.00 | 336.00 | 1708.00 | 2749.00 | 2219.00 | 14085.00 | 12833.00 | 11776.00 | |
| Bis[2-(2-butoxyethoxy)ethyl] hexandioate | 5972.00 | 6142.00 | 8352.00 | 15.00 | 46.00 | 483.00 | 39247.00 | 33269.00 | 30757.00 | |
| Bis(2-ethylhexyl)phosphate | 47982.00 | 38902.00 | 45172.00 | 139.00 | - | 309.00 | 10.00 | 211.00 | 17.00 | |
| Bufalin | 5580.00 | 6067.00 | 4726.00 | - | 41.00 | - | 865108.00 | 838828.00 | 749784.00 | |
| Buspirone | 308.00 | 263.00 | 417.00 | 9.00 | - | 6.00 | 69201.00 | 70226.00 | 71287.00 | |
| BUTANAL | 1090.00 | 5890.00 | 3061.00 | 954.00 | 1407.00 | 3761.00 | 1337.00 | 981.00 | 2004.00 | |
| Butyryl-carnitine; AIF; CE10; CorrDec | 75416.00 | 68892.00 | 72275.00 | 10258.00 | 1146.00 | 10347.00 | 1660426.00 | 1404678.00 | 1211378.00 | |
| C16 Lactosyl Ceramide (d18:1/16:0) | 58585.00 | 60878.00 | 55525.00 | 897.00 | 646.00 | 1274.00 | 154.00 | 164.00 | 113.00 | |
| C17_Sphingosine | 36.00 | 53.00 | 39.00 | 5246.00 | 338.00 | 2716.00 | 16.00 | 2.00 | 30.00 | |
| CAFFEINE | 1193002.00 | 1145155.00 | 1148185.00 | 954.00 | 119.00 | 973.00 | 6930.00 | 4735.00 | 5473.00 | |
| Caffeoylcholine | 317.00 | 230.00 | 159.00 | 10476.00 | 11812.00 | 8910.00 | 393981.00 | 398253.00 | 351992.00 | |
| CARNITINE | 616296.00 | 602114.00 | 591303.00 | 267504.00 | 30626.00 | 34929.00 | 361691.00 | 401409.00 | 376437.00 | |
| CARVONE | 58.00 | 355.00 | 360.00 | 265.00 | 50.00 | 128.00 | 60952.00 | 57827.00 | 55413.00 | |
| Catechol | 584.00 | 165.00 | 130.00 | 27.00 | 280.00 | 50.00 | 22824.00 | 22035.00 | 20450.00 | |
| Ceramide (d18:1/16:0) | 212.00 | 4621.00 | 98.00 | 349322.00 | 337389.00 | 304067.00 | 92.00 | 25.00 | 164.00 | |
| Ceramide (d18:1/18:0) | 57.00 | 29.00 | 75.00 | 176405.00 | 160762.00 | 150625.00 | 10.00 | 36.00 | 39.00 | |
| Ceratodictyol | 31.00 | 33.00 | 254.00 | 303.00 | 283.00 | - | 120.00 | 192.00 | 94.00 | |
| Cerebroside | - | - | - | 26219.00 | 24063.00 | 20036.00 | - | - | - | |
| Cetirizine | 32655.00 | 30446.00 | 31325.00 | - | - | - | 113.00 | 2496.00 | 1234.00 | |
| CHOLATE | 245.00 | 403.00 | 317.00 | - | 26.00 | 15.00 | 81819.00 | 80363.00 | 67768.00 | |
| Cholest-4,6-Dien-3-One | 70904.00 | 64071.00 | 68450.00 | 1931.00 | 969.00 | 1576.00 | 497.00 | 420.00 | 638.00 | |
| Cholesterol | 295201.00 | 299069.00 | 334886.00 | 3713.00 | 680.00 | 532.00 | 104.00 | 70.00 | 92.00 | |
| Cholic acid | 857.00 | 1936.00 | 176.00 | - | - | 265.00 | 64795.00 | 48219.00 | 43623.00 | |
| CHOLINE | 1521270.00 | 1568311.00 | 1471374.00 | 706264.00 | 673492.00 | 632074.00 | 66301.00 | 101330.00 | 73017.00 | |
| Chrysoeriol | 57.00 | 54.00 | 274.00 | - | 154.00 | - | 1115.00 | 2332.00 | 6.00 | |
| C.I. Basic Red 9 | 11395.00 | 12077.00 | 11805.00 | 11.00 | - | 6.00 | 14392.00 | 10114.00 | 10807.00 | |
| CINNAMIC ACID | 435.00 | 665.00 | 563.00 | 678.00 | 395.00 | 141.00 | 5319.00 | 7606.00 | 5659.00 | |
| Citalopram | 6441.00 | 5578.00 | 4657.00 | 11.00 | 30.00 | 21.00 | 6890.00 | 7557.00 | 6485.00 | |
| Citrinin | 110.00 | 104.00 | 14.00 | 58.00 | 34.00 | 90.00 | 294.00 | 2924.00 | 1331.00 | |
| Coniferaldehyde | 547.00 | 233.00 | 130.00 | 656.00 | 394.00 | 254.00 | 22094.00 | 18916.00 | 20421.00 | |
| Corticosterone | 10837.00 | 9040.00 | 9474.00 | - | - | - | 406153.00 | 456560.00 | 368753.00 | |
| Cortisone | 23359.00 | 23225.00 | 24064.00 | 43.00 | 121.00 | 63.00 | 164978.00 | 166280.00 | 149532.00 | |
| (+)-Costunolide | 112.00 | 105.00 | 105.00 | 28.00 | 9.00 | - | 5455.00 | 1941.00 | 9147.00 | |
| Cotinine | 102800.00 | 99358.00 | 124287.00 | 606.00 | 190.00 | 375.00 | 2194.00 | 3150.00 | 2242.00 | |
| Coumaric acid (isomer of 189, 194) | 1272.00 | 875.00 | 926.00 | 315.00 | 42.00 | 243.00 | 144233.00 | 146930.00 | 143951.00 | |
| COUMARIN | 31503.00 | 28389.00 | 33746.00 | 180769.00 | 190220.00 | 180485.00 | 70160.00 | 69381.00 | 70367.00 | |
| CREATINE | 68389.00 | 63396.00 | 59227.00 | 98655.00 | 118127.00 | 144837.00 | 33836.00 | 181042.00 | 190358.00 | |
| CREATININE | 2772.00 | 6184.00 | 8220.00 | 76.00 | 3.00 | 54.00 | 132090.00 | 136811.00 | 130468.00 | |
| Crystal violet | 814.00 | 504.00 | 468.00 | 16.00 | 12.00 | 45.00 | 827.00 | 967.00 | 890.00 | |
| Cucurbitacin I | - | - | - | 78.00 | - | - | 1103.00 | 597.00 | 105.00 | |
| Cyclo(Leu-Pro) | 22457.00 | 21622.00 | 23203.00 | 629.00 | 855.00 | 649.00 | 71565.00 | 55681.00 | 54903.00 | |
| Cysteine | 124.00 | 194.00 | 188.00 | 56.00 | 235.00 | 356.00 | 56227.00 | 57985.00 | 49550.00 | |
| Cysteinylglycine | 89.00 | 316.00 | 2.00 | 27079.00 | 26362.00 | 25877.00 | 832.00 | 362.00 | 7960.00 | |
| CYTOSINE | 551.00 | 194.00 | 228.00 | 1647.00 | 316.00 | 181.00 | 57524.00 | 55542.00 | 69076.00 | |
| Daidzein | 83.00 | 242.00 | 48.00 | 14.00 | - | - | 72992.00 | 68765.00 | 61225.00 | |
| Daidzin | 1.00 | 9.00 | 43.00 | 334279.00 | 29698.00 | 317076.00 | 108.00 | 740.00 | 597.00 | |
| D-beta-Homophenylalanine | 291.00 | 264.00 | 924.00 | 21609.00 | 24724.00 | 20552.00 | 484.00 | 3224.00 | 1798.00 | |
| Decaethylene glycol | 4641.00 | 4176.00 | 3716.00 | 670.00 | 642.00 | 640.00 | 69965.00 | 70441.00 | 65825.00 | |
| DECANOYLCARNITINE | 2527.00 | 2314.00 | 2792.00 | - | - | - | 1049128.00 | 1070755.00 | 937039.00 | |
| Decanoyl-L-carnitine D3 | 158323.00 | 166216.00 | 143084.00 | 2232184.00 | 2176779.00 | 1978015.00 | 4054616.00 | 576960.00 | 533900.00 | |
| DEET | 534.00 | 101.00 | 91.00 | 278.00 | 409.00 | 644.00 | 990.00 | 16259.00 | 3703.00 | |
| Deethylatrazine | 90989.00 | 93122.00 | 89873.00 | 2916.00 | 2653.00 | 4583.00 | 127625.00 | 134777.00 | 119196.00 | |
| Dehydrocorydaline | 104.00 | 46.00 | 154.00 | - | - | - | 230.00 | 652.00 | 947.00 | |
| Dehydrophytosphingosine (not validated, isomer of 1679) | 80.00 | 7.00 | 134.00 | 282.00 | 226.00 | 96.00 | 90.00 | 1.00 | - | |
| Dehydrosalsolidine | 11.00 | 60.00 | 48.00 | 10.00 | 186.00 | 584.00 | 956.00 | 453.00 | 138.00 | |
| delta4-Dafachronic acid | 634.00 | 806.00 | 548.00 | 2498.00 | 2184.00 | 1641.00 | 47.00 | 1.00 | 28.00 | |
| delta-Aminolevulinic acid | 213.00 | 278.00 | 257.00 | 49.00 | 80.00 | 143.00 | 135089.00 | 133996.00 | 119495.00 | |
| DEOXYCARNITINE | 14238.00 | 12743.00 | 12494.00 | 64292.00 | 52678.00 | 53817.00 | 21483.00 | 14301.00 | 13840.00 | |
| DEOXYCHOLATE | 3899.00 | 1347.00 | 1163.00 | 5811.00 | 5239.00 | 5366.00 | 126.00 | 348.00 | 160.00 | |
| deoxycholic acid | 3091.00 | 2307.00 | 2401.00 | 164.00 | - | 16.00 | 11058.00 | 10614.00 | 9503.00 | |
| Deoxykhivorin | 100.00 | 561.00 | 313.00 | 34.00 | 21.00 | 32.00 | - | - | 45.00 | |
| DEP_178.1226_15.3 | 8800.00 | 8824.00 | 9962.00 | 4371.00 | 7060.00 | 9642.00 | 13480.00 | 15836.00 | 14850.00 | |
| DErySphingosine | 407.00 | 522.00 | 725.00 | 150584.00 | 161463.00 | 111828.00 | 145.00 | 116.00 | 44.00 | |
| DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5) | 1738.00 | 2980.00 | 1822.00 | 1526367.00 | 1501604.00 | 1372929.00 | 46.00 | 62.00 | 28.00 | |
| DG(20:5/0:0/20:5) (d5) | 268.00 | 24.00 | 506.00 | 4555.00 | 8737.00 | 4315.00 | 12.00 | 9.00 | 66.00 | |
| dG-C8-4-CA | 46.00 | 11.00 | 38.00 | 34.00 | - | 5.00 | 21326.00 | 14072.00 | 14614.00 | |
| D-(+)-Glucosamine | 202.00 | 343.00 | 653.00 | 2388.00 | 2596.00 | 3063.00 | 23433.00 | 25286.00 | 22120.00 | |
| Diaveridine | 13108.00 | 15429.00 | 12237.00 | 4293.00 | 201.00 | 2379.00 | 59244.00 | 62327.00 | 50083.00 | |
| Diazepam | 13158.00 | 14787.00 | 15331.00 | - | 12.00 | - | 149.00 | 102.00 | 116.00 | |
| Dibucaine | 254.00 | 129.00 | 137.00 | - | 26.00 | 7.00 | 109294.00 | 115498.00 | 104199.00 | |
| dibutyladipate | 349.00 | 265.00 | 295.00 | 6787.00 | 6380.00 | 7493.00 | 49.00 | 78.00 | 53.00 | |
| Dibutylphthalate | 56951.00 | 43172.00 | 41400.00 | 52935.00 | 53637.00 | 60034.00 | 35601.00 | 36859.00 | 43744.00 | |
| Dicyclohexylurea | 62.00 | 277.00 | 86.00 | 718.00 | 1547.00 | 701.00 | 2394.00 | 1104.00 | 327.00 | |
| Diethyl-phthalate | 112228.00 | 121638.00 | 132388.00 | 1452.00 | 2139.00 | 1786.00 | 232312.00 | 235535.00 | 241073.00 | |
| Diethyltoluamide | 15798.00 | 11923.00 | 13211.00 | 1048.00 | 932.00 | 890.00 | 558.00 | 559.00 | 1158.00 | |
| Dihydrobiopterin | 12.00 | 162.00 | 96.00 | 4798.00 | 5946.00 | 4171.00 | 60371.00 | 44525.00 | 44717.00 | |
| Diisobutyl phthalate | 73230.00 | 57721.00 | 56202.00 | 6977.00 | 790.00 | 1260.00 | 50727.00 | 62334.00 | 89033.00 | |
| Dimethyl sulfoxide | 692.00 | 1880.00 | 1317.00 | 14240.00 | 7598.00 | 7583.00 | 659.00 | 4318.00 | 7621.00 | |
| Dimethyl??sulfoxide | 822.00 | 1880.00 | 2424.00 | 27093.00 | 26008.00 | 24351.00 | 6180.00 | 4188.00 | 7621.00 | |
| dimethyl(tetradecyl)amine | 1223.00 | 713.00 | 402.00 | 90.00 | 19.00 | 55.00 | 758.00 | 1274.00 | 1001.00 | |
| Di-n-butyl phthalate | 232445.00 | 233392.00 | 152098.00 | 28633.00 | 36561.00 | 24038.00 | 83253.00 | 45976.00 | 75038.00 | |
| dioctylamine | 43770.00 | 43147.00 | 39805.00 | 11.00 | - | - | 42216.00 | 40232.00 | 43039.00 | |
| Dioctyl Phthalate | 100640.00 | 143405.00 | 164584.00 | 1921.00 | 2695.00 | 4272.00 | 78457.00 | 19391.00 | 110802.00 | |
| Diosgenin | 14000.00 | 12942.00 | 14241.00 | 1639.00 | 927.00 | 1008.00 | 245.00 | 185.00 | 208.00 | |
| Disulfiram | - | 87.00 | 44.00 | 1775.00 | 2201.00 | 2002.00 | - | 92.00 | 3.00 | |
| Divarinol | 1458.00 | 899.00 | 1127.00 | 73.00 | 5.00 | 161.00 | 580126.00 | 622367.00 | 542519.00 | |
| DL-Coniine | 150.00 | 36.00 | 80.00 | 7856.00 | 9637.00 | 6958.00 | 203.00 | 162.00 | 211.00 | |
| Docosahexaenoic acid | 3324.00 | 1333.00 | 1577.00 | 51050.00 | 50786.00 | 33145.00 | 47.00 | 114.00 | 68.00 | |
| Dodecanedioic acid | 8920.00 | 10057.00 | 11600.00 | 302.00 | 401.00 | 306.00 | 26298.00 | 27871.00 | 21218.00 | |
| DodeDecanoyl-L-carnitine D3 | 2515.00 | 2013.00 | 1619.00 | 43.00 | 629.00 | 14441.00 | 11924.00 | 11064.00 | 9580.00 | |
| Dodemorph | 5334.00 | 3624.00 | 3377.00 | 3872.00 | 5252.00 | 7333.00 | 66.00 | 228.00 | 947.00 | |
| Dothiepin | 44.00 | 173.00 | 51.00 | 20.00 | 90.00 | 73.00 | 142868.00 | 158820.00 | 135219.00 | |
| D-ribo-Phytosphingosine | 52.00 | 40.00 | 518.00 | 373.00 | 3789.00 | 3735.00 | 284.00 | 19.00 | 7.00 | |
| Dropropizine | 48.00 | 14.00 | 61.00 | 52.00 | 192.00 | 175.00 | 576.00 | 181.00 | 62.00 | |
| D-sphingosine | 29741.00 | 41808.00 | 42517.00 | 5956.00 | 965.00 | 584.00 | 1359.00 | 1122.00 | 1160.00 | |
| (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-... | 153.00 | 360.00 | 191.00 | 2.00 | 260.00 | 84.00 | 119.00 | 743.00 | 811.00 | |
| Ecgonine | 41186.00 | 42008.00 | 34969.00 | 372.00 | 152.00 | 738.00 | 3146.00 | 665.00 | 8625.00 | |
| Ecgonine-methyl-ester (EME) | 619.00 | 678.00 | 838.00 | 27.00 | - | 55.00 | 253940.00 | 254958.00 | 254570.00 | |
| ELAIDIC ACID | 496754.00 | 520265.00 | 507646.00 | 1233.00 | 1125.00 | 1120.00 | 1110.00 | 1505.00 | 1476.00 | |
| Enterolactone | 34.00 | 43.00 | 52.00 | - | - | - | 6.00 | 1485.00 | 16.00 | |
| Epigallocatechin | 30.00 | 108.00 | 61.00 | 178995.00 | 143856.00 | 145040.00 | 5861.00 | 7052.00 | 9974.00 | |
| Equol | 70.00 | 103.00 | 132.00 | 192.00 | 310.00 | 202.00 | 241401.00 | 248561.00 | 241205.00 | |
| Ergothioneine; LC-tDDA; CE30 | 86.00 | 83.00 | 234.00 | 156.00 | 109.00 | - | 528.00 | 273.00 | 868.00 | |
| Erucamide | 20639.00 | 28455.00 | 13563.00 | 1498414.00 | 1641159.00 | 1603406.00 | 937.00 | 2220.00 | 3345.00 | |
| Estriol | 1469.00 | 3228.00 | 3989.00 | - | 330.00 | 4.00 | 201257.00 | 206914.00 | 172574.00 | |
| Estrone | 81.00 | 118.00 | 46.00 | 9.00 | 262.00 | 238.00 | 2311.00 | 1174.00 | 469.00 | |
| Ethoxyquin | 9380.00 | 9171.00 | 7205.00 | 112.00 | 74.00 | 93.00 | 97.00 | 67.00 | 21.00 | |
| Ethylparaben | 69.00 | 301.00 | 497.00 | 137.00 | 964.00 | 49.00 | 70634.00 | 72127.00 | 69830.00 | |
| Ethylrhoeagenine | 278.00 | 47.00 | 167.00 | 2.00 | - | 2.00 | 76.00 | 214.00 | 112.00 | |
| Etilefrine | 25.00 | 286.00 | 149.00 | - | 7.00 | - | 3.00 | 810.00 | 1579.00 | |
| Exemestane | - | 24.00 | 12.00 | 7.00 | 126.00 | 85.00 | 1306.00 | 566.00 | 1324.00 | |
| FA 18:2+O | 882.00 | 1780.00 | 344.00 | 27.00 | 313.00 | 50.00 | 488.00 | 477.00 | 596.00 | |
| FA 18:3+1O | 682.00 | 342.00 | 76.00 | 933.00 | 944.00 | 824.00 | 241.00 | 414.00 | 847.00 | |
| Fenpropimorph | 33.00 | 736.00 | 1.00 | 8452.00 | 9277.00 | 5361.00 | 24.00 | 44.00 | 5.00 | |
| FERULATE | 267.00 | 388.00 | 147.00 | 230.00 | 66.00 | 223.00 | 193.00 | 702.00 | 977.00 | |
| FERULIC ACID | 229.00 | 387.00 | 330.00 | 7.00 | 109.00 | 10.00 | 1552.00 | 3363.00 | 898.00 | |
| Feruloylcholine | 17412.00 | 16858.00 | 17862.00 | 507.00 | 181.00 | 866.00 | 1424.00 | 1474.00 | 1309.00 | |
| Flavin??adenine??dinucleotide | - | 11.00 | - | 56416.00 | 372816.00 | 59601.00 | 74.00 | 407.00 | 432.00 | |
| Flavone base + 3O, 2MeO, O-guaiacylglycerol | 71.00 | 81.00 | 151.00 | - | - | - | 57.00 | 1430.00 | 856.00 | |
| Flufenacet ESA | 12.00 | 25.00 | 58.00 | 1.00 | - | 3.00 | 92.00 | 147.00 | 82.00 | |
| Flumequine | 126.00 | 44.00 | 72.00 | 210.00 | 214.00 | - | 1892.00 | 1577.00 | 3702.00 | |
| Folic acid | 5.00 | 72.00 | - | 5.00 | 59.00 | 1.00 | 1194.00 | 1282.00 | 389.00 | |
| Formononetin | 8773.00 | 9996.00 | 11496.00 | 2591.00 | 628.00 | 326.00 | 179898.00 | 97874.00 | 185751.00 | |
| Gabapentin | 30478.00 | 32107.00 | 32048.00 | 14.00 | 8.00 | 26.00 | 521.00 | 155.00 | 688.00 | |
| Galaxolidone | 43.00 | 138.00 | 106.00 | 11.00 | 88.00 | 33.00 | 9022.00 | 9010.00 | 6842.00 | |
| GAMMA-CAPROLACTONE | 935.00 | 1931.00 | 1144.00 | 404.00 | 239.00 | 575.00 | 105554.00 | 115529.00 | 114440.00 | |
| gamma-Dodecalactone | 1073.00 | 850.00 | 328.00 | 4388.00 | 3354.00 | 3484.00 | 590.00 | 332.00 | 368.00 | |
| gamma-Glutamylleucine | 11508.00 | 3000.00 | 2149.00 | 108837.00 | 117888.00 | 96174.00 | 587403.00 | 597130.00 | 567144.00 | |
| gamma-Glutamyltyrosine | 1795.00 | 1440.00 | 1703.00 | 35533.00 | 39772.00 | 37256.00 | 3395.00 | 3725.00 | 4633.00 | |
| gamma-Undecalactone | 184.00 | 220.00 | 322.00 | 258.00 | 476.00 | 340.00 | 194.00 | 31.00 | 127.00 | |
| Genistein | 40.00 | 48.00 | 43.00 | 1.00 | - | - | 7932.00 | 12898.00 | 12113.00 | |
| ??-Gentiobiose | - | 102.00 | - | - | 341.00 | 125.00 | 1481.00 | 155.00 | 2729.00 | |
| Gentisyl alcohol | 211.00 | 51.00 | 222.00 | 111.00 | 324.00 | 43.00 | 116568.00 | 113779.00 | 108895.00 | |
| Glutamate | 2060.00 | 1715.00 | 6358.00 | 48531.00 | 46267.00 | 47110.00 | 4294.00 | 4618.00 | 4116.00 | |
| Glutamic acid | 427.00 | 5035.00 | 447.00 | 592.00 | 997.00 | 759.00 | 59.00 | 79.00 | 65.00 | |
| Glutamic acid gamma methyl ester | 748.00 | 1045.00 | 79.00 | 145762.00 | 158341.00 | 145554.00 | 18359.00 | 18690.00 | 23343.00 | |
| Glutamine | 7116.00 | 6572.00 | 9460.00 | 70866.00 | 60841.00 | 64768.00 | 16988.00 | 24474.00 | 14095.00 | |
| Glutaryl-carnitine; AIF; CE10; MS2Dec | 32.00 | 388.00 | 385.00 | 262.00 | 154.00 | - | 82045.00 | 80531.00 | 67874.00 | |
| Glutaryl-carnitine; AIF; CE30; CorrDec | 6349.00 | 8093.00 | 8778.00 | 2927.00 | 2664.00 | 556.00 | 543405.00 | 540439.00 | 529111.00 | |
| Glutathione oxidized | - | - | 177.00 | 644.00 | 587.00 | 2175.00 | - | 306.00 | 283.00 | |
| Glutathione (reduced) | 308.00 | 261.00 | 2.00 | 536070.00 | 538563.00 | 580830.00 | 927.00 | 2639.00 | 1945.00 | |
| GLYCEROL-MYRISTATE | - | - | - | 9.00 | - | - | 56.00 | 81.00 | 34.00 | |
| Glyceryl trioleate | - | 16.00 | - | 50025.00 | 64911.00 | 71547.00 | 38.00 | 13.00 | 16.00 | |
| GLYCINE | 2050.00 | 1417.00 | 1180.00 | 366.00 | 4774.00 | 1479.00 | 15001.00 | 18074.00 | 15268.00 | |
| Glycitein | 92.00 | 56.00 | 8.00 | - | - | 16.00 | 32076.00 | 32999.00 | 25518.00 | |
| GLYCOCHENODEOXYCHOLATE | 119009.00 | 108392.00 | 113869.00 | 66.00 | 82.00 | 45.00 | 244692.00 | 283561.00 | 262466.00 | |
| GLYCOCHENODEOXYCHOLIC ACID | 86932.00 | 78565.00 | 79530.00 | - | - | 20.00 | 1875134.00 | 2076762.00 | 1865036.00 | |
| Glycochenodeoxycholic acid; LC-tDDA; CE20 | 473102.00 | 469125.00 | 446874.00 | 4989.00 | 74.00 | 62.00 | 13041.00 | 11568.00 | 10050.00 | |
| Glycochenodeoxycholic acid; LC-tDDA; CE40 | 82571.00 | 79842.00 | 82659.00 | 2.00 | 9.00 | 4.00 | 26516.00 | 27835.00 | 20328.00 | |
| Glycocholic Acid | 7730.00 | 8157.00 | 8391.00 | - | 306.00 | 84.00 | 183884.00 | 169217.00 | 170019.00 | |
| Glycocyamine | 257.00 | 509.00 | 1817.00 | 1668.00 | 1429.00 | 2057.00 | 167368.00 | 141020.00 | 153229.00 | |
| Glycodeoxycholic acid | 30108.00 | 11017.00 | 9369.00 | 4155.00 | 3638.00 | 2916.00 | 580.00 | 633.00 | 468.00 | |
| Glycohyocholic acid | 10647.00 | 10354.00 | 10433.00 | - | - | - | 22647.00 | 27851.00 | 27975.00 | |
| Glycolithocholic acid | 15889.00 | 17400.00 | 12417.00 | 237.00 | 391.00 | 722.00 | 63.00 | 42.00 | 25.00 | |
| glycoursodeoxycholic acid | 351657.00 | 343344.00 | 304948.00 | 39.00 | 32.00 | 36.00 | 14453.00 | 12198.00 | 10619.00 | |
| Glycylleucine | 175.00 | 360.00 | 228.00 | 3193.00 | 3944.00 | 3243.00 | 982.00 | 785.00 | 891.00 | |
| Guanine | 154.00 | 1443.00 | 1420.00 | 365.00 | 394.00 | 521.00 | 7057.00 | 8620.00 | 6555.00 | |
| Guanosine | - | 77.00 | 51.00 | 23765.00 | 22279.00 | 24190.00 | 3941.00 | 8633.00 | 6978.00 | |
| h_128_methyl_1_testosterone | 13259.00 | 13462.00 | 14858.00 | 106.00 | 101.00 | 47.00 | 49.00 | 31.00 | 25.00 | |
| h_315_oxymetholone_m2 | 112.00 | 85.00 | 350.00 | 2277.00 | 1756.00 | 1676.00 | 53.00 | 43.00 | 18.00 | |
| h_52_drostanolone-m | 364.00 | 211.00 | 269.00 | 1558.00 | 1857.00 | 1739.00 | 89.00 | 12.00 | 33.00 | |
| h_60_epimethendiol | 393015.00 | 371445.00 | 400919.00 | 2586.00 | 3607.00 | 2386.00 | 116.00 | 36.00 | 93.00 | |
| Heliotrine N-oxide | 1384.00 | 1382.00 | 1453.00 | 137.00 | 13.00 | 130.00 | 326891.00 | 353397.00 | 329396.00 | |
| Heneicosanoic acid | - | 76.00 | - | 245.00 | 8.00 | 1.00 | 14.00 | 17.00 | - | |
| Heptadecanoyl Ethanolamide | 369.00 | 290.00 | 58.00 | 919.00 | 1103.00 | 1073.00 | 48.00 | 56.00 | 294.00 | |
| Hetisine | 105.00 | 45.00 | 8.00 | - | - | 9.00 | 639.00 | 1695.00 | 619.00 | |
| Hexaethylene glycol | 31819.00 | 29207.00 | 30817.00 | 10294.00 | 11665.00 | 9315.00 | 33356.00 | 32373.00 | 31081.00 | |
| Hexanoyl-carnitine; AIF; CE30; CorrDec | 3124.00 | 2932.00 | 2006.00 | 259118.00 | 258572.00 | 232185.00 | 17112.00 | 18127.00 | 99088.00 | |
| HEXANOYLGLYCINE | 116.00 | 339.00 | 130.00 | 31.00 | 185.00 | 7.00 | 8417.00 | 7973.00 | 7341.00 | |
| Hexanoyl-L-Carnitine | 34398.00 | 33224.00 | 33308.00 | 303.00 | 4963.00 | 498.00 | 102236.00 | 101203.00 | 99088.00 | |
| Hexylamine | 7368.00 | 4275.00 | 5715.00 | 31978.00 | 63460.00 | 32129.00 | 3089.00 | 11241.00 | 7306.00 | |
| HIPPURATE | 20009.00 | 19487.00 | 19525.00 | 4162.00 | 4333.00 | 4035.00 | 2899521.00 | 2782792.00 | 2712406.00 | |
| Hippuric acid | 616.00 | 593.00 | 680.00 | 344.00 | 103.00 | 97.00 | 11561.00 | 11656.00 | 12784.00 | |
| Histidine | 823.00 | 282.00 | 763.00 | 248.00 | 58.00 | 186.00 | 2800.00 | 4962.00 | 1736.00 | |
| HYDROXYPHENYLLACTIC ACID | 126.00 | 43.00 | 214.00 | 42.00 | 299.00 | 312.00 | 4349.00 | 4239.00 | 5462.00 | |
| Hydroxyzine | 6501.00 | 6113.00 | 6413.00 | - | - | - | 679.00 | 435.00 | 1994.00 | |
| hyocholic acid | 202.00 | 52.00 | 119.00 | - | 2.00 | - | 6855.00 | 10956.00 | 7543.00 | |
| hypericin | 17374.00 | 27195.00 | 19149.00 | 2002.00 | 1026.00 | 1213.00 | 8875.00 | 8490.00 | 8338.00 | |
| Hypoxanthine | 186.00 | 276.00 | 109.00 | 59.00 | 306.00 | 25.00 | 7446.00 | 6727.00 | 5952.00 | |
| Ibuprofen | 198.00 | 60.00 | 55.00 | 129.00 | 34.00 | 128.00 | 3667.00 | 1094.00 | 873.00 | |
| Imidocarb | 10443.00 | 8792.00 | 8845.00 | 1844.00 | 1678.00 | 1246.00 | 29068.00 | 31795.00 | 26870.00 | |
| INDOLE | 7865.00 | 10699.00 | 8721.00 | 115336.00 | 108526.00 | 92405.00 | 50208.00 | 27285.00 | 32932.00 | |
| Indole-3-acetyl-L-alanine | 526.00 | 333.00 | 394.00 | 62.00 | 18.00 | - | 112630.00 | 104936.00 | 98038.00 | |
| Indole-3-carbinol | 699.00 | 821.00 | 664.00 | 1961.00 | 2506.00 | 526.00 | 4001.00 | 4607.00 | 4523.00 | |
| INDOLE-3-ETHANOL | 311.00 | 156.00 | 248.00 | 24.00 | 215.00 | 192.00 | 2117.00 | 1803.00 | 1937.00 | |
| INDOLEACETALDEHYDE | 7292.00 | 6853.00 | 6878.00 | 139.00 | 400.00 | 149.00 | 8545.00 | 8112.00 | 7989.00 | |
| INDOLEACETIC ACID | 51452.00 | 51541.00 | 50012.00 | 1589.00 | 3071.00 | 1633.00 | 171940.00 | 175151.00 | 177511.00 | |
| INDOLELACTIC ACID | 30742.00 | 28719.00 | 31355.00 | 1814.00 | 2085.00 | 1543.00 | 68073.00 | 65354.00 | 58923.00 | |
| INDOLEPROPIONIC ACID | 25488.00 | 24555.00 | 21506.00 | 34.00 | 65.00 | 43.00 | 4494.00 | 8358.00 | 4408.00 | |
| Indoline | 1870.00 | 2925.00 | 2205.00 | 6231.00 | 6644.00 | 5128.00 | 53848.00 | 46437.00 | 43504.00 | |
| Inosine | 30.00 | 165.00 | 224.00 | 53095.00 | 55219.00 | 39715.00 | 11559.00 | 18478.00 | 14472.00 | |
| Intermedine N-oxide | 118.00 | 273.00 | 261.00 | 13.00 | 333.00 | 62.00 | 610207.00 | 695768.00 | 628183.00 | |
| Isobutyryl-carnitine; LC-tDDA; CE10 | 3709.00 | 3572.00 | 2890.00 | 372739.00 | 415627.00 | 321225.00 | 145384.00 | 121905.00 | 140897.00 | |
| isochromophilone VI | 20.00 | 1.00 | 10.00 | 17.00 | 25.00 | 81.00 | 339.00 | 871.00 | 952.00 | |
| Isoleucine | 87484.00 | 94881.00 | 96750.00 | 42412.00 | 1473.00 | 41296.00 | 23867.00 | 119784.00 | 132705.00 | |
| Isophorone | 189.00 | 526.00 | 901.00 | 110.00 | 282.00 | 36.00 | 2412.00 | 1958.00 | 2644.00 | |
| Isorhynchophylline | 683.00 | 1101.00 | 1110.00 | 12697.00 | 15436.00 | 10769.00 | 182.00 | 598.00 | 165.00 | |
| ISOVALERYLGLYCINE | 149.00 | 66.00 | 333.00 | 262.00 | 897.00 | 675.00 | 86566.00 | 80323.00 | 84658.00 | |
| IS_PHENYLALANINE-2,3,4,5,6-D5 | 399654.00 | 390928.00 | 385344.00 | 31882.00 | 1483.00 | 22070.00 | 321746.00 | 325990.00 | 323910.00 | |
| IS_TRYPTOPHAN-2,4,5,6,7-D5 | 144893.00 | 110571.00 | 144572.00 | 1039477.00 | 167694.00 | 983948.00 | 309035.00 | 283645.00 | 249920.00 | |
| Ketamine | 50655.00 | 47977.00 | 47343.00 | 2.00 | 144.00 | 39.00 | 29731.00 | 20037.00 | 30064.00 | |
| Kynurenic acid | 4540.00 | 5125.00 | 4959.00 | 412.00 | 104.00 | 406.00 | 1963127.00 | 1940459.00 | 1823656.00 | |
| Kynurenine | 42371.00 | 39824.00 | 44878.00 | 807.00 | 111.00 | 771.00 | 172533.00 | 179804.00 | 166804.00 | |
| LACTULOSE | - | - | - | 20.00 | 170.00 | 52.00 | 1178.00 | 2821.00 | 312.00 | |
| L-Arginine | 23125.00 | 8212.00 | 15019.00 | 27225.00 | 23558.00 | 5786.00 | 3505.00 | 3922.00 | 515.00 | |
| Lauramidopropyl betaine | 35422.00 | 35610.00 | 33786.00 | 41902.00 | 51870.00 | 40778.00 | 16918.00 | 33984.00 | 29532.00 | |
| Lauric isopropanolamide | 319.00 | 743.00 | 364.00 | 27.00 | - | - | 195.00 | 663.00 | 191.00 | |
| Laurocapram | 19362.00 | 14164.00 | 11339.00 | 66965.00 | 62309.00 | 54303.00 | 2337.00 | 3594.00 | 16861.00 | |
| LAUROYLCARNITINE | 2086.00 | 2164.00 | 2263.00 | 151436.00 | 135974.00 | 142339.00 | 688.00 | 584.00 | 535.00 | |
| Lauryl diethanolamide | 294.00 | 306.00 | 545.00 | 7873.00 | 6982.00 | 4690.00 | 74.00 | 65.00 | 67.00 | |
| Lauryldiethanolamine | 37946.00 | 37193.00 | 37288.00 | 9005.00 | 8596.00 | 11722.00 | 9186.00 | 9237.00 | 7066.00 | |
| Lauryldimethylamine Oxide | 8760.00 | 9470.00 | 8466.00 | - | 7.00 | 105.00 | 2318.00 | 2306.00 | 2130.00 | |
| L-beta-Homoisoleucine | 53.00 | 21.00 | 112.00 | 32729.00 | 38006.00 | 31253.00 | 1390.00 | 213.00 | 60.00 | |
| L-beta-Homoleucine | 236912.00 | 232194.00 | 242050.00 | 858.00 | 3997.00 | 2876.00 | 226817.00 | 220966.00 | 461999.00 | |
| Leucine | 1819503.00 | 1811525.00 | 1909685.00 | 4265490.00 | 4162715.00 | 4275316.00 | 496086.00 | 477668.00 | 478563.00 | |
| Leucine_Enkephalin | 5362974.00 | 5075062.00 | 5059566.00 | 927227.00 | 963927.00 | 736103.00 | 4614490.00 | 4125274.00 | 4495642.00 | |
| Leucyl-Alanine; LC-tDDA; CE40 | 73.00 | 204.00 | 106.00 | 770.00 | 113.00 | 207.00 | 2079.00 | 4240.00 | 2126.00 | |
| Leucyl-leucine; LC-tDDA; CE30 | 82.00 | 79.00 | 409.00 | 564.00 | 412.00 | 285.00 | 35301.00 | 34708.00 | 32118.00 | |
| Leucyl-leucine; LC-tDDA; CE40 | 5348.00 | 5011.00 | 5239.00 | 356.00 | 840.00 | 285.00 | 7005.00 | 8703.00 | 6864.00 | |
| L-Glutamic acid | 73.00 | 213.00 | 137.00 | 895.00 | 347.00 | 1540.00 | 23388.00 | 25451.00 | 21411.00 | |
| L-Glutamine | 414.00 | 552.00 | 859.00 | 641.00 | 467.00 | 1177.00 | 217499.00 | 218277.00 | 203048.00 | |
| L-Histidine | 25031.00 | 23686.00 | 24596.00 | 9960.00 | 10691.00 | 11300.00 | 507644.00 | 549371.00 | 522328.00 | |
| Lidocaine-N-Oxide | 65.00 | 79.00 | 58.00 | 87.00 | 45.00 | 138.00 | 22.00 | 203.00 | 30.00 | |
| Linoleic acid | 3363.00 | 2707.00 | 3696.00 | 1927.00 | 2884.00 | 1462.00 | 647.00 | 416.00 | 328.00 | |
| LINOLENIC ACID | 173937.00 | 104532.00 | 136792.00 | 457.00 | 100.00 | 690.00 | 191.00 | 82.00 | 241.00 | |
| Linoleoyl Ethanolamide | 164.00 | 454.00 | 291.00 | 3005.00 | 3439.00 | 2902.00 | - | - | 5.00 | |
| Linoleyl-carnitine; AIF; CE30; CorrDec | 271606.00 | 259565.00 | 248653.00 | 1051.00 | 147.00 | 3.00 | 60.00 | 31.00 | 40.00 | |
| Linoleyl-carnitine; LC-tDDA; CE20 | 48829.00 | 41201.00 | 38472.00 | 97577.00 | 102620.00 | 86473.00 | 16.00 | 45.00 | 64.00 | |
| Liquiritigenin | 24.00 | 28.00 | 76.00 | - | - | - | 21350.00 | 30726.00 | 24463.00 | |
| lithocholic acid | - | - | 303.00 | 592.00 | 746.00 | 679.00 | 130.00 | 7.00 | 115.00 | |
| Loliolide | 2429.00 | 1996.00 | 2832.00 | 11315.00 | 10737.00 | 7853.00 | 17044.00 | 18699.00 | 19897.00 | |
| LPC 16:0 | 77909.00 | 239579.00 | 302468.00 | 4842140.00 | 6033993.00 | 4787528.00 | 47.00 | 64.00 | 51.00 | |
| LPC 18:1 | 1108402.00 | 783850.00 | 818405.00 | 1246298.00 | 1300194.00 | 1088166.00 | 16.00 | 33.00 | 42.00 | |
| LPC 18:2 | 453706.00 | 431180.00 | 451396.00 | 36256.00 | 43746.00 | 40322.00 | 69.00 | 43.00 | 148.00 | |
| LPC 18:3 | 756969.00 | 766777.00 | 692634.00 | 2333.00 | 336.00 | 376.00 | 43.00 | 123.00 | 26.00 | |
| LPE 18:1 | 9671.00 | 5010.00 | 5571.00 | 223262.00 | 213243.00 | 188162.00 | 85.00 | 81.00 | 115.00 | |
| LPE 18:2 | 2769.00 | 1944.00 | 1204.00 | 20222.00 | 21131.00 | 14923.00 | 70.00 | 130.00 | 43.00 | |
| LPE 18:3 | 40042.00 | 41461.00 | 39147.00 | 659.00 | 723.00 | 875.00 | 31.00 | 181.00 | 198.00 | |
| L-Phenylalanine | 1442.00 | 1240.00 | 1093.00 | 2955.00 | 3419.00 | 2768.00 | 30297.00 | 40074.00 | 35306.00 | |
| L-Proline | 4179.00 | 4815.00 | 4554.00 | 231.00 | 407.00 | 523.00 | 875.00 | 941.00 | 1049.00 | |
| L-Thyroxine | 37884.00 | 32354.00 | 31522.00 | 224.00 | 259.00 | 267.00 | 230.00 | 305.00 | 172.00 | |
| L-Tryptophan | 1504429.00 | 1392720.00 | 1364521.00 | 30487.00 | 2284.00 | 22697.00 | 2965350.00 | 2904692.00 | 2788014.00 | |
| Luteolin-7-O-glucoside | 199.00 | 213.00 | 5.00 | 7458.00 | 8075.00 | 7024.00 | 38.00 | 14.00 | 44.00 | |
| Lycopsamine | 129.00 | 97.00 | 221.00 | 91.00 | 156.00 | 101.00 | 526902.00 | 592362.00 | 499417.00 | |
| Lysine | 633.00 | 267.00 | 167.00 | 30.00 | 109.00 | 46.00 | 3206.00 | 753.00 | 1914.00 | |
| Lysine; LC-tDDA; CE40 | 7839.00 | 7168.00 | 7175.00 | 4296.00 | 4656.00 | 4716.00 | 16366.00 | 19309.00 | 18050.00 | |
| LysoPC(0:0/18:0) | 30814022.00 | 28701236.00 | 26859450.00 | 13663.00 | 19992.00 | 19195.00 | 3830.00 | 3593.00 | 3547.00 | |
| MAG | 450.00 | 1751.00 | 104.00 | 2779.00 | 3572.00 | 3252.00 | 53.00 | 61.00 | 77.00 | |
| Magnolol | 272.00 | 9.00 | 25.00 | 83.00 | 80.00 | 458.00 | 3688.00 | 4187.00 | 4602.00 | |
| Maltol | 8.00 | 994.00 | 628.00 | 3544.00 | 3934.00 | 6880.00 | 497.00 | 475.00 | 6058.00 | |
| MALTOTRIOSE | - | - | - | - | - | - | - | - | 252.00 | |
| m-Cumenyl methylcarbamate | 467.00 | 558.00 | 1322.00 | 1064.00 | 951.00 | 487.00 | 9.00 | 288.00 | 1248.00 | |
| Mefenamic acid | 30543.00 | 27371.00 | 31522.00 | 4.00 | 787.00 | 8.00 | 12.00 | 88.00 | 253.00 | |
| Melezitose | - | - | - | 67.00 | - | 64.00 | 11.00 | 67.00 | - | |
| Meperidine | 88.00 | 12.00 | - | 10.00 | 102.00 | - | 287.00 | 203.00 | 753.00 | |
| Methionine | 339.00 | 55.00 | 186.00 | 50.00 | 90.00 | 22.00 | 10248.00 | 11050.00 | 9422.00 | |
| Methylimidazoleacetic acid; LC-tDDA; CE30 | 3236.00 | 2731.00 | 4014.00 | 532.00 | 77.00 | 2420.00 | 206127.00 | 213442.00 | 194762.00 | |
| METHYL INDOLE-3-ACETATE | 7133768.00 | 6706050.00 | 6445604.00 | 93282.00 | 888.00 | 74643.00 | 10942704.00 | 10761999.00 | 10220968.00 | |
| methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-tr... | 122.00 | 284.00 | 24.00 | 2.00 | 15.00 | - | 105.00 | 21.00 | 147.00 | |
| methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihyd... | 202.00 | 3.00 | 230.00 | 19.00 | - | 6.00 | 28.00 | 24.00 | 19.00 | |
| Methyltestosterone | 1462.00 | 457.00 | 542.00 | 6560.00 | 6461.00 | 6874.00 | 60.00 | 90.00 | 40.00 | |
| Methylthioadenosine | 262.00 | 946.00 | 229.00 | 26688.00 | 780.00 | 21610.00 | 115194.00 | 96275.00 | 107488.00 | |
| Methyl trans-styryl ketone | 40.00 | 39.00 | 206.00 | 44541.00 | 37983.00 | 37800.00 | 575.00 | 1099.00 | 343.00 | |
| Methyltyrosinate | 118.00 | 102.00 | 165.00 | 1481.00 | 15621.00 | 1548.00 | 23355.00 | 23930.00 | 21349.00 | |
| MMV028694 | 76038.00 | 73408.00 | 73894.00 | 249.00 | 172.00 | 138.00 | 7889.00 | 7355.00 | 6867.00 | |
| MMV688469 | 289.00 | 259.00 | 403.00 | 39465.00 | 42326.00 | 35294.00 | 12945.00 | 4231.00 | 6054.00 | |
| MMV688990 | 9.00 | 188.00 | 19.00 | 66735.00 | 75015.00 | 56765.00 | 186.00 | 281.00 | 149.00 | |
| Mono-iso-butyl phthalate | 13206.00 | 18513.00 | 9687.00 | 10160.00 | 7755.00 | 11628.00 | 6065.00 | 7237.00 | 7835.00 | |
| Monoolein | 67349.00 | 59241.00 | 54867.00 | 2870.00 | 4232.00 | 3394.00 | 79.00 | 55.00 | 97.00 | |
| Morphine | 32.00 | 24.00 | 39.00 | 47.00 | 64.00 | 58.00 | 1105.00 | 975.00 | 1163.00 | |
| Morphine_3_Glucuronide | 1.00 | 33.00 | 7.00 | 48.00 | 369.00 | 11.00 | 68.00 | 575.00 | 468.00 | |
| Myristamidopropyl betaine | 5033.00 | 1253.00 | 5528.00 | 11405.00 | 11146.00 | 9181.00 | 262.00 | 2018.00 | 234.00 | |
| Myristoyl-carnitine; LC-tDDA; CE20 | 84278.00 | 82069.00 | 81873.00 | 503.00 | 1105.00 | 898.00 | 952.00 | 865.00 | 799.00 | |
| Myristoyl-carnitine; LC-tDDA; CE30 | 6172.00 | 5349.00 | 5292.00 | 10978.00 | 16802.00 | 29122.00 | 197.00 | 67.00 | 187.00 | |
| N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide | 199.00 | 40.00 | 54.00 | 469814.00 | 367341.00 | 384971.00 | - | 10.00 | - | |
| N1-Methylguanosine; LC-tDDA; CE40 | 568.00 | 311.00 | 174.00 | 1885.00 | 2402.00 | 1230.00 | 291364.00 | 309278.00 | 257756.00 | |
| N2_N2-Dimethylguanosine | 368.00 | 326.00 | 170.00 | 1862.00 | 806.00 | 320.00 | 70599.00 | 71429.00 | 73768.00 | |
| N2,N2-Dimethylguanosine | 930.00 | 810.00 | 877.00 | 2505.00 | 6497.00 | 1134.00 | 306382.00 | 274759.00 | 219293.00 | |
| N-(2-Phenylethyl)acetamide | 98.00 | 151.00 | 120.00 | 175.00 | 284.00 | 51.00 | 2875.00 | 2212.00 | 3660.00 | |
| N6-Isopentenyladenosine | - | 22.00 | 11.00 | 179.00 | 73.00 | 130.00 | 24358.00 | 15226.00 | 20490.00 | |
| N6-Me-Adenosine | 6070.00 | 7334.00 | 7027.00 | 526.00 | 157.00 | 5.00 | 28839.00 | 24279.00 | 24140.00 | |
| N6-Methyl-lysine; AIF; CE0; CorrDec | 611.00 | 67.00 | 90.00 | 270.00 | - | 22.00 | 58.00 | 149.00 | 35.00 | |
| N6,N6-dimethyllysine | 1204.00 | 892.00 | 948.00 | 28.00 | 7.00 | 177.00 | 66312.00 | 74770.00 | 66496.00 | |
| N6-Succinyladenosine; AIF; CE0; MS2Dec | 1410.00 | 727.00 | 289.00 | 2805.00 | 12458.00 | 2162.00 | 74448.00 | 66907.00 | 61808.00 | |
| N6-Succinyladenosine; AIF; CE30; MS2Dec | 2312.00 | 2030.00 | 3050.00 | 13806.00 | 643.00 | 14234.00 | 974726.00 | 1071031.00 | 961960.00 | |
| N6-Threonylcarbamoyladenosine | 8469.00 | 8790.00 | 7794.00 | 12037.00 | 1066.00 | 10818.00 | 1748552.00 | 1881500.00 | 1638740.00 | |
| N7-Et-G | 8395.00 | 7051.00 | 4837.00 | 1202.00 | 1143.00 | 2395.00 | 129746.00 | 168614.00 | 109628.00 | |
| N8-Acetylspermidine | 6928.00 | 4905.00 | 3963.00 | 5233.00 | 3033.00 | 2882.00 | 32302.00 | 54656.00 | 44729.00 | |
| N-Acetyl-5-hydroxytryptamine | 49.00 | 31.00 | 51.00 | 7291.00 | 7224.00 | 6598.00 | 1021.00 | 1207.00 | 866.00 | |
| N-ACETYL-ASPARTIC ACID | 1471.00 | 3023.00 | 3182.00 | 53227.00 | 54774.00 | 60636.00 | 14962.00 | 13861.00 | 13056.00 | |
| N-Acetyl-Asp-Glu | 142.00 | 3.00 | 18.00 | 8901.00 | 10962.00 | 4934.00 | 10429.00 | 7254.00 | 10318.00 | |
| N-Acetylcarnosine | 435.00 | 819.00 | 580.00 | - | 123.00 | - | 120776.00 | 95857.00 | 93203.00 | |
| N-Acetyl-cysteine; LC-tDDA; CE10 | 153.00 | 113.00 | 187.00 | 19.00 | 19.00 | 76.00 | 24978.00 | 30986.00 | 26551.00 | |
| N-Acetyl-cysteine; LC-tDDA; CE20 | 38.00 | 418.00 | 168.00 | 299.00 | 205.00 | 297.00 | 85909.00 | 96950.00 | 93314.00 | |
| N-Acetylcytidine | 819.00 | 721.00 | 681.00 | 308.00 | 340.00 | 557.00 | 125803.00 | 143663.00 | 144359.00 | |
| N-ACETYLGALACTOSAMINE | 2026.00 | 2026.00 | 2423.00 | 15941.00 | 11775.00 | 12261.00 | 56441.00 | 58847.00 | 33015.00 | |
| N-Acetylglutamic acid | 65.00 | 71.00 | 123.00 | 6476.00 | 10642.00 | 7563.00 | 6522.00 | 7050.00 | 5903.00 | |
| N-Acetyl-leucine; LC-tDDA; CE20 | 311.00 | 285.00 | 207.00 | 570.00 | 455.00 | 338.00 | 25402.00 | 26349.00 | 21548.00 | |
| N-Acetylmuramic Acid | 113.00 | 101.00 | 67.00 | - | 548.00 | 371.00 | 1755.00 | 846.00 | 1978.00 | |
| N-Acetylphenylalanine | 527.00 | 509.00 | 530.00 | 2092.00 | 2688.00 | 1630.00 | 23928.00 | 26291.00 | 23962.00 | |
| N-acetyl putrescine | 3.00 | - | 331.00 | - | 38.00 | 197.00 | 22749.00 | 17980.00 | 20062.00 | |
| N-Acetyl-tryptophan; LC-tDDA; CE40 | 886.00 | 814.00 | 605.00 | 7709.00 | 8971.00 | 8405.00 | 38059.00 | 36302.00 | 33288.00 | |
| N-Acetyl-tyrosine; LC-tDDA; CE20 | 255.00 | 350.00 | 106.00 | 3270.00 | 355.00 | 2922.00 | 26045.00 | 27590.00 | 24609.00 | |
| Nadolol | 23422.00 | 23331.00 | 21808.00 | - | 23.00 | - | 22816980.00 | 21819448.00 | 20009030.00 | |
| NALOXONE | 8.00 | 12.00 | 54.00 | 44.00 | 32.00 | 82.00 | 2396.00 | 3548.00 | 1012.00 | |
| Naltrexone | 1049.00 | 1129.00 | 943.00 | - | 50.00 | 8.00 | 396180.00 | 430831.00 | 388582.00 | |
| Naphthalene | 642.00 | 270.00 | 717.00 | 92.00 | 30.00 | 36.00 | 547.00 | 462.00 | 110.00 | |
| Naproxen | 33103.00 | 38159.00 | 26700.00 | 62.00 | 128.00 | - | 2.00 | 689.00 | 27.00 | |
| N-C18:0 Phytoceramide | - | - | - | 639.00 | 1487.00 | 914.00 | 40.00 | 41.00 | - | |
| NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamid... | 7.00 | 2.00 | 2.00 | 8.00 | 12.00 | 60.00 | 1015.00 | 1587.00 | 729.00 | |
| NCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-... | 978.00 | 951.00 | 903.00 | 161.00 | 496.00 | 104.00 | 1362.00 | 863.00 | 1596.00 | |
| NCGC00169595-03_C20H32O3_[(2R,5R,8a^S)-2^,5,5^,5^,8a^-Pentam... | - | 36.00 | 10.00 | 1116.00 | 905.00 | 643.00 | 23.00 | 43.00 | 21.00 | |
| NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-... | 112.00 | 462.00 | 238.00 | 1723.00 | 1934.00 | 1525.00 | 434879.00 | 480711.00 | 441655.00 | |
| NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimet... | 587.00 | 385.00 | 303.00 | 37.00 | - | 10.00 | 31956.00 | 35198.00 | 31167.00 | |
| NCGC00178486-02!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5... | 67.00 | 114.00 | 158.00 | 1165471.00 | 1231586.00 | 1297937.00 | 63.00 | 406.00 | 69.00 | |
| NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahy... | 645.00 | 1082.00 | 1387.00 | 9538.00 | 12209.00 | 9694.00 | 22.00 | 13.00 | 32.00 | |
| NCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-di... | 5895.00 | 5579.00 | 7206.00 | 3923.00 | 5119.00 | 4824.00 | 23644.00 | 18068.00 | 16190.00 | |
| NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamin... | 25697.00 | 32438.00 | 40078.00 | 49534.00 | 58785.00 | 37097.00 | 35.00 | 104.00 | 51.00 | |
| NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylprop... | 392.00 | 404.00 | 320.00 | 4244.00 | 4968.00 | 3771.00 | 1860.00 | 2015.00 | 1942.00 | |
| NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylprop... | 262.00 | 34.00 | 107.00 | 541.00 | 572.00 | 543.00 | 87.00 | 76.00 | 117.00 | |
| NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]... | 26482.00 | 22440.00 | 25979.00 | - | 8.00 | - | 4588.00 | 7163.00 | 5122.00 | |
| NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-met... | 1156.00 | 1122.00 | 1717.00 | 47.00 | 46.00 | 40.00 | 183458.00 | 196923.00 | 190460.00 | |
| NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[... | 104891.00 | 99203.00 | 107386.00 | 7184.00 | 8583.00 | 7810.00 | 128150.00 | 127826.00 | 124581.00 | |
| NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic aci... | 281.00 | 465.00 | 384.00 | 4.00 | 22.00 | - | 644.00 | 508.00 | 597.00 | |
| NCGC00384578-01!5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-ox... | 276.00 | - | 293.00 | 49793.00 | 56779.00 | 36444.00 | 9.00 | 120.00 | 74.00 | |
| NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-tr... | 892.00 | 891.00 | 882.00 | 2986.00 | 5265.00 | 5183.00 | 85.00 | 86.00 | 75.00 | |
| NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-me... | 96374.00 | 72539.00 | 84990.00 | 253.00 | 462.00 | 299.00 | 126.00 | 180.00 | 12.00 | |
| NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-me... | 26.00 | 132.00 | 193.00 | 10.00 | 3.00 | 57.00 | 828.00 | 356.00 | 223.00 | |
| NCGC00384740-01_C21H34O9_2(1H)-Azulenone, 6-(beta-D-glucopyr... | 296.00 | 81.00 | 179.00 | 308.00 | 11.00 | 240.00 | 13770.00 | 12024.00 | 10671.00 | |
| NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2... | 1333.00 | 1091.00 | 981.00 | 7656.00 | 8237.00 | 9335.00 | 18.00 | 55.00 | 38.00 | |
| NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopy... | 592.00 | 939.00 | 740.00 | 213.00 | 214.00 | 185.00 | 17551.00 | 20084.00 | 18183.00 | |
| NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a... | 260.00 | 393.00 | 119.00 | - | - | 169.00 | 952432.00 | 987869.00 | 970711.00 | |
| NCGC00385702-01!(2S,3R,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-d... | 18.00 | 143.00 | 76.00 | - | 1.00 | - | 303.00 | 442.00 | 3020.00 | |
| NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl... | 75.00 | 6.00 | 21.00 | 116.00 | 304.00 | 222.00 | 16543.00 | 15537.00 | 15310.00 | |
| N-(CINNAMOYL)GLYCINE | 825.00 | 503.00 | 882.00 | 1225.00 | 1144.00 | 2286.00 | 40258.00 | 43365.00 | 41528.00 | |
| NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE | 7492.00 | 5085.00 | 6592.00 | 538.00 | 1086.00 | 619.00 | 498378.00 | 520942.00 | 503303.00 | |
| Nicotinamide | 63530.00 | 54177.00 | 60888.00 | 381249.00 | 378741.00 | 344180.00 | 80649.00 | 102988.00 | 70304.00 | |
| Nicotine | 9659.00 | 5607.00 | 7255.00 | 33345.00 | 34547.00 | 33171.00 | 4053.00 | 3525.00 | 6356.00 | |
| NICOTINIC ACID | 4830.00 | 3301.00 | 3706.00 | 19239.00 | 18941.00 | 23041.00 | 10525.00 | 7044.00 | 8795.00 | |
| NICOTINURIC ACID | 6384.00 | 5778.00 | 5191.00 | 168.00 | 706.00 | 86.00 | 1553319.00 | 1492082.00 | 1351907.00 | |
| N-Isovalerylglycine | 160.00 | 134.00 | 152.00 | 109.00 | 248.00 | 331.00 | 814.00 | 683.00 | 1754.00 | |
| N-lauroylethanolamine | 43.00 | 21.00 | 36.00 | 2471.00 | 1906.00 | 2820.00 | 56.00 | 25.00 | 35.00 | |
| N-METHYLNICOTINAMIDE | 1710.00 | 1772.00 | 2003.00 | 353.00 | 738.00 | 508.00 | 581123.00 | 585816.00 | 517946.00 | |
| N,N-Dimethyldodecylamine N-oxide | 1826.00 | 1647.00 | 8858.00 | 3447.00 | 57032.00 | 6934.00 | 2318.00 | 2306.00 | 2130.00 | |
| N,N-Dimethylformamide | 5249.00 | 5463.00 | 1854.00 | 5081.00 | 8116.00 | 6491.00 | 6167.00 | 6816.00 | 6104.00 | |
| N,N-Dimethylguanosine; LC-tDDA; CE40 | 9657.00 | 7480.00 | 8042.00 | 5539.00 | 6464.00 | 6264.00 | 1674652.00 | 1733170.00 | 1705160.00 | |
| N-Oleoylethanolamine | 2127.00 | 2446.00 | 1145.00 | 11748.00 | 12064.00 | 8167.00 | 120.00 | - | 103.00 | |
| N-Oleoyl-Phenylalanine | 848.00 | 878.00 | 396.00 | 4101.00 | 4444.00 | 3570.00 | 393.00 | 423.00 | 202.00 | |
| N-Oleyl-Leucine | - | 349.00 | 614.00 | 228.00 | 111.00 | 1163.00 | 37.00 | 49.00 | 114.00 | |
| Nonaethylene glycol | 5303.00 | 5052.00 | 5512.00 | 1021.00 | 1575.00 | 1195.00 | 33027.00 | 42226.00 | 30522.00 | |
| Nordiazepam | 25545.00 | 27490.00 | 25886.00 | - | - | - | - | - | - | |
| Nordihydroguaiaretic acid | 29373.00 | 27442.00 | 25867.00 | 19294.00 | 27387.00 | 25406.00 | 53671.00 | 43566.00 | 22253.00 | |
| Norethindrone | 21.00 | 31.00 | 38.00 | 98.00 | 2.00 | 17.00 | 2311.00 | 2262.00 | 3038.00 | |
| Norvaline | 26759.00 | 23276.00 | 23498.00 | 117271.00 | 5765.00 | 92405.00 | 84155.00 | 264772.00 | 223503.00 | |
| Nudifloramide; LC-tDDA; CE20 | 79619.00 | 75401.00 | 82233.00 | 8004.00 | 10630.00 | 6953.00 | 1803404.00 | 1716623.00 | 1669891.00 | |
| O6-MeG | 1183.00 | 1100.00 | 1497.00 | 21610.00 | 24786.00 | 18028.00 | 364034.00 | 481865.00 | 339954.00 | |
| OCP_295.0845_17.0 | 251.00 | 232.00 | 199.00 | 52.00 | 87.00 | 31.00 | 43709.00 | 52285.00 | 38825.00 | |
| Octaethylene glycol | 8379.00 | 7295.00 | 8425.00 | 1813.00 | 2314.00 | 1211.00 | 38438.00 | 40689.00 | 32041.00 | |
| OCTANOYLCARNITINE | 2773.00 | 3318.00 | 3234.00 | - | - | - | 996711.00 | 960043.00 | 925879.00 | |
| Octenoyl-carnitine; LC-tDDA; CE10 | 11674.00 | 10185.00 | 9050.00 | 6.00 | 7.00 | 24.00 | 79423.00 | 49626.00 | 53032.00 | |
| o-Hydroxyhippuric acid | 4156.00 | 3304.00 | 3553.00 | - | - | - | 57319.00 | 58906.00 | 54817.00 | |
| Oleamide | 198068.00 | 187941.00 | 188776.00 | 13682.00 | 10145.00 | 8690.00 | 23191.00 | 22009.00 | 17239.00 | |
| Oleanane -4H, + 2O | - | - | 9.00 | 39.00 | 34.00 | 30.00 | 71.00 | 25.00 | 37.00 | |
| Oleoyl-carnitine; LC-tDDA; CE20 | 855650.00 | 829592.00 | 824663.00 | 527.00 | 185.00 | 261.00 | 16.00 | 109.00 | 39.00 | |
| Oleyl sarcosine | 209.00 | 127.00 | 257.00 | 664.00 | 375.00 | 606.00 | 158.00 | 54.00 | 102.00 | |
| O-Phosphocholine | 3692.00 | 2731.00 | 3473.00 | 19980.00 | 25576.00 | 25448.00 | 38.00 | 231.00 | 248.00 | |
| OPHTHALMIC ACID | 7.00 | 2.00 | 1.00 | 17513.00 | 18694.00 | 13953.00 | 32665.00 | 19164.00 | 30084.00 | |
| oroxindin | 109.00 | 114.00 | 73.00 | - | - | 17.00 | 661886.00 | 694289.00 | 622678.00 | |
| ortho-Chlorophenylpiperazine | 1874.00 | 1346.00 | 3354.00 | 16.00 | 178.00 | 265.00 | 160276.00 | 160797.00 | 166087.00 | |
| Ortophosphate | 23.00 | 239.00 | 152.00 | 348654.00 | 351133.00 | 351344.00 | 451.00 | 336.00 | 628.00 | |
| Paeonol | 980.00 | 713.00 | 899.00 | 43.00 | 34.00 | 108.00 | 222236.00 | 230103.00 | 222114.00 | |
| Palmitoyl-carnitine; LC-tDDA; CE20 | 1251.00 | 4003.00 | 5269.00 | 2660239.00 | 2996651.00 | 2610792.00 | 157.00 | 109.00 | 146.00 | |
| P-ANISALDEHYDE | 485.00 | 845.00 | 451.00 | 1740.00 | 795.00 | 2543.00 | 39036.00 | 9720.00 | 28864.00 | |
| Pantothenate | 16830.00 | 15065.00 | 16182.00 | 412010.00 | 12624.00 | 463931.00 | 577035.00 | 566453.00 | 541052.00 | |
| PARAXANTHINE | 508449.00 | 499253.00 | 508196.00 | 219.00 | 399.00 | 39.00 | 122774.00 | 119021.00 | 109680.00 | |
| PC(16:0/0:0) | 55759.00 | 64077.00 | 62024.00 | 501.00 | 1157.00 | 881.00 | 42.00 | 25.00 | 11.00 | |
| PC(16:0/18:1(9Z)) | 962879.00 | 593526.00 | 606376.00 | 66904888.00 | 63221852.00 | 58779308.00 | 232.00 | 451.00 | 255.00 | |
| PC 17:0-20:3-d5_ISTD | 58.00 | 64.00 | - | 265969.00 | 315818.00 | 236353.00 | 4.00 | - | - | |
| Pentadecanoyl Ethanolamide | 272.00 | 162.00 | 13.00 | 146.00 | 61.00 | 187.00 | 30.00 | 21.00 | 52.00 | |
| PharmaGSID_48507 | 1426.00 | 1699.00 | 1511.00 | 397.00 | 162.00 | 510.00 | 147362.00 | 160631.00 | 159956.00 | |
| Phenacetin | 143.00 | 238.00 | 243.00 | 147.00 | 177.00 | 486.00 | 18766.00 | 23387.00 | 17756.00 | |
| Phenylacetylglutamine | 197854.00 | 192769.00 | 187648.00 | 545.00 | 154.00 | 590.00 | 24026838.00 | 22696704.00 | 23447550.00 | |
| Phenylacetylglycine; LC-tDDA; CE10 | 287.00 | 202.00 | 322.00 | 18499.00 | 19778.00 | 18071.00 | 55295.00 | 61201.00 | 56226.00 | |
| PHENYLALANINE | 680.00 | 1024.00 | 464.00 | 6.00 | 34.00 | 10.00 | 414044.00 | 419972.00 | 399129.00 | |
| Phenylalanylphenylalanine; LC-tDDA; CE40 | 32884.00 | 31359.00 | 31085.00 | 49.00 | 51.00 | 36.00 | 9031.00 | 12945.00 | 11054.00 | |
| PHENYLETHANOLAMINE | 6124448.00 | 5941532.00 | 5967130.00 | 8660171.00 | 229594.00 | 8352645.00 | 4560177.00 | 4430501.00 | 4406116.00 | |
| Phenytoin | 21224.00 | 20054.00 | 20353.00 | 2.00 | - | 2.00 | 2300.00 | 2324.00 | 132.00 | |
| Phosphorylcholine; LC-tDDA; CE10 | 969.00 | 1621.00 | 319.00 | 28916.00 | 29335.00 | 30058.00 | 56.00 | 271.00 | 24.00 | |
| Phosphorylcholine; LC-tDDA; CE20 | 42327.00 | 38160.00 | 37903.00 | 341.00 | 546.00 | 756.00 | 198.00 | 234.00 | 373.00 | |
| Phosphorylcholine; LC-tDDA; CE40 | 121536.00 | 131121.00 | 115734.00 | 2850.00 | 3272.00 | 3275.00 | 375.00 | 387.00 | 177.00 | |
| Phthalic acid | 14787.00 | 44523.00 | 53964.00 | 31917.00 | 32230.00 | 40468.00 | 50794.00 | 57469.00 | 42960.00 | |
| Phytosphingosine (not validated, isomer of 1696) | 92.00 | 30.00 | 39.00 | 30153.00 | 24652.00 | 24587.00 | 39.00 | 21.00 | 45.00 | |
| Picolinic acid | 317.00 | 292.00 | 1138.00 | 140.00 | 1295.00 | 139.00 | 59396.00 | 55398.00 | 50106.00 | |
| Pilocarpine | 720.00 | 709.00 | 830.00 | 486.00 | 878.00 | 424.00 | 1243.00 | 1045.00 | 2181.00 | |
| PIPECOLIC ACID | 13778.00 | 12280.00 | 13039.00 | 5146.00 | 7037.00 | 6396.00 | 53867.00 | 57268.00 | 60861.00 | |
| PIPECOLINIC ACID | 21210.00 | 21070.00 | 21225.00 | 16033.00 | 16234.00 | 15420.00 | 2034.00 | 4439.00 | 9112.00 | |
| Piperine | 391553.00 | 374510.00 | 399622.00 | - | - | - | 52.00 | 108.00 | 157.00 | |
| P-OCTOPAMINE | 165818.00 | 168523.00 | 177184.00 | 818535.00 | 874097.00 | 773807.00 | 252330.00 | 259387.00 | 264761.00 | |
| Proline | 1183.00 | 436.00 | 2374.00 | 1756.00 | 1591.00 | 1471.00 | 80306.00 | 84923.00 | 82206.00 | |
| Propionyl-carnitine | 136433.00 | 142810.00 | 153008.00 | 237639.00 | 27924.00 | 230307.00 | 325118.00 | 306964.00 | 309708.00 | |
| PSICOSE | 2701010.00 | 2747304.00 | 2768600.00 | 550754.00 | 481668.00 | 480372.00 | 32702.00 | 81305.00 | 69986.00 | |
| Pterosin A | 70.00 | 35.00 | 126.00 | - | 28.00 | 1.00 | 1736.00 | 3491.00 | 3707.00 | |
| Pterosin B | 604.00 | 704.00 | 296.00 | 322.00 | - | 103.00 | 66042.00 | 40688.00 | 34198.00 | |
| Pterosin G | 680.00 | 583.00 | 1364.00 | 130.00 | 8.00 | 153.00 | 98125.00 | 95139.00 | 113357.00 | |
| Pyridine | 62782.00 | 53444.00 | 41940.00 | 4479.00 | 32277.00 | 6800.00 | 44612.00 | 5390.00 | 4090.00 | |
| PYRIDOXAL | 351.00 | 506.00 | 176.00 | 494.00 | 1192.00 | 383.00 | 38042.00 | 45310.00 | 40638.00 | |
| Pyridoxamine | 2675.00 | 2769.00 | 3870.00 | 2664.00 | 2310.00 | 1853.00 | 2188.00 | 2927.00 | 2443.00 | |
| PYRIDOXINE | 4503.00 | 2502.00 | 2853.00 | 173282.00 | 192903.00 | 164502.00 | 171770.00 | 47871.00 | 66148.00 | |
| Pyrimidine | 41.00 | 390.00 | 1133.00 | 3078.00 | 905.00 | 4136.00 | 550.00 | 1804.00 | 639.00 | |
| Pyroglutamate | 102035.00 | 104854.00 | 91262.00 | 177580.00 | 203785.00 | 190135.00 | 151477.00 | 202572.00 | 232167.00 | |
| PYROGLUTAMIC ACID | 7426.00 | 8158.00 | 8150.00 | 4068.00 | 1504.00 | 1834.00 | 3113582.00 | 3192982.00 | 3151713.00 | |
| Pyrrolidine | 1179.00 | 4806.00 | 4069.00 | 66933.00 | 63635.00 | 64471.00 | 5335.00 | 4685.00 | 6593.00 | |
| Quetiapine | 195236.00 | 170188.00 | 182993.00 | - | - | - | 3449.00 | 259.00 | 372.00 | |
| Quinaldic acid | 218.00 | 257.00 | 340.00 | 94.00 | 39.00 | 121.00 | 51686.00 | 54220.00 | 47987.00 | |
| Quinoline; LC-tDDA; CE20 | 7079.00 | 7157.00 | 7020.00 | 67559.00 | 75503.00 | 60382.00 | 19138.00 | 12406.00 | 15279.00 | |
| Quinoline; LC-tDDA; CE30 | 17623.00 | 17887.00 | 17372.00 | 2208.00 | 1361.00 | 1603.00 | 20830.00 | 17421.00 | 20402.00 | |
| Quinolone | 2798.00 | 3360.00 | 2715.00 | 1607.00 | 1740.00 | 1797.00 | 92624.00 | 92476.00 | 84527.00 | |
| (R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-... | 9.00 | 391.00 | 89.00 | 58.00 | 305.00 | 501.00 | - | - | 24.00 | |
| (R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetr... | 139.00 | 135.00 | 97.00 | 132.00 | 64.00 | 5.00 | 12794.00 | 1391.00 | 2976.00 | |
| (R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-... | 76.00 | 16.00 | 61.00 | 554.00 | 371.00 | 121.00 | 40.00 | 327.00 | 60.00 | |
| (R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-... | 90.00 | 5.00 | 12.00 | - | - | - | 1421.00 | 1379.00 | 1484.00 | |
| (R)-4-((3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydrox... | 3420.00 | 2746.00 | 2975.00 | 2777.00 | 1346.00 | 1232.00 | 4743.00 | 9884.00 | 5341.00 | |
| (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,1... | 185.00 | 234.00 | 221.00 | 20.00 | 16.00 | - | 107.00 | 318.00 | 121.00 | |
| (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethy... | 481.00 | 586.00 | 330.00 | 690.00 | 1195.00 | 525.00 | 57.00 | 263.00 | 130.00 | |
| (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydrox... | 69267.00 | 56788.00 | 61237.00 | 84.00 | 34.00 | 20.00 | 186460.00 | 186682.00 | 174849.00 | |
| (R)-4-((3S,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-... | 473.00 | 362.00 | 1405.00 | 692.00 | 182.00 | 32.00 | 2288.00 | 1091.00 | 1144.00 | |
| (R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-... | 93.00 | 35.00 | 93.00 | 151.00 | 25.00 | 163.00 | - | - | 17.00 | |
| (R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,1... | 338.00 | 60.00 | 170.00 | 195.00 | 334.00 | 132.00 | 735.00 | 150.00 | 275.00 | |
| (R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohe... | 172.00 | 875.00 | 197.00 | - | - | - | 3698.00 | 2656.00 | 4015.00 | |
| (R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,8,9,... | 1851.00 | 1205.00 | 851.00 | 65.00 | 82.00 | 639.00 | 132.00 | 152.00 | 166.00 | |
| Raloxifene | - | - | - | 59.00 | 32.00 | 94.00 | 1014.00 | 227.00 | 3340.00 | |
| Reserpine | 5470.00 | 5438.00 | 6862.00 | 3451.00 | 1958.00 | 3558.00 | 12.00 | 10.00 | 23.00 | |
| Resibufogenin | 99.00 | 194.00 | 302.00 | - | 12.00 | 10.00 | 710.00 | 4421.00 | 3282.00 | |
| RIBOFLAVIN | 16365.00 | 16678.00 | 15806.00 | 30209.00 | 33490.00 | 26442.00 | 64560.00 | 57606.00 | 53555.00 | |
| Roquefortine A | 10.00 | 26.00 | 55.00 | 71.00 | 1.00 | 33.00 | 222.00 | 1541.00 | 146.00 | |
| S-(5^-Adenosyl)-L-methionine | - | 11.00 | 24.00 | 4997.00 | 2565.00 | 6057.00 | 16853.00 | 16024.00 | 22187.00 | |
| S-Adenosylhomocysteine (SAH) | 197.00 | 671.00 | 317.00 | 611.00 | 153.00 | 747.00 | 1812.00 | 2564.00 | 2617.00 | |
| S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30 | 2892.00 | 2836.00 | 3061.00 | 27473.00 | 33051.00 | 27604.00 | 9107.00 | 18942.00 | 17099.00 | |
| Saikosaponin a | 256.00 | 265.00 | 294.00 | 87516.00 | 103306.00 | 77378.00 | - | 15.00 | - | |
| Saikosaponin C | 129.00 | 430.00 | 297.00 | 14199.00 | 18458.00 | 10633.00 | 118.00 | 70.00 | 144.00 | |
| Salicylic acid | 9090.00 | 7980.00 | 7785.00 | 457.00 | 676.00 | 730.00 | 284.00 | 409.00 | 1155.00 | |
| SARCOSINE | 3377.00 | 3756.00 | 3063.00 | 4257.00 | 2915.00 | 3420.00 | 375.00 | 911.00 | 2111.00 | |
| Sclareol | 349.00 | 105.00 | 195.00 | 358.00 | 1102.00 | 595.00 | - | 31.00 | 16.00 | |
| Seneciphylline | 15376.00 | 15634.00 | 15188.00 | 81.00 | 32.00 | 4.00 | 35.00 | 10.00 | 77.00 | |
| Serylleucine | 72.00 | 22.00 | 181.00 | 45.00 | 159.00 | 138.00 | 2251.00 | 262.00 | 157.00 | |
| Sinomenine | 6403.00 | 6874.00 | 5989.00 | 109.00 | - | 2.00 | 3313.00 | 3228.00 | 2735.00 | |
| SN-GLYCERO-3-PHOSPHOCHOLINE | 6006.00 | 4556.00 | 6078.00 | 4701.00 | 3449.00 | 4730.00 | 16561.00 | 11028.00 | 12648.00 | |
| Solasodin | 101.00 | 176.00 | 247.00 | 23765.00 | 19878.00 | 20843.00 | 126.00 | 44.00 | 72.00 | |
| (S)-(-)-Perillic acid | 667.00 | 2.00 | 10.00 | 341.00 | 149.00 | 154.00 | 247.00 | 226.00 | 62.00 | |
| Spermidine | 374.00 | 147.00 | 378.00 | 255198.00 | 260781.00 | 252535.00 | 2352.00 | 4321.00 | 2032.00 | |
| Spermine | 1715.00 | 427.00 | 793.00 | 69652.00 | 65219.00 | 60740.00 | 10808.00 | 14058.00 | 8439.00 | |
| SPHINGANINE | 46.00 | 121.00 | 53.00 | 76465.00 | 84734.00 | 70216.00 | 11.00 | 16.00 | 18.00 | |
| Sphinganine (C17 base) | 9.00 | 4.00 | 1.00 | 62.00 | 26.00 | 28.00 | 12.00 | 1.00 | - | |
| SPHINGOMYELIN | 14075.00 | 15078.00 | 16541.00 | 1385321.00 | 1402966.00 | 1212024.00 | 117.00 | 35.00 | 31.00 | |
| SSR180711 | 86.00 | 108.00 | 205.00 | 273000.00 | 292564.00 | 252447.00 | 42351.00 | 51213.00 | 38920.00 | |
| Stearamide | 39442.00 | 37682.00 | 41779.00 | 1036.00 | 786.00 | 618.00 | 10818.00 | 11605.00 | 10183.00 | |
| Stearoyl-carnitine; LC-tDDA; CE20 | 2146.00 | 1809.00 | 2208.00 | 4023.00 | 11843.00 | 14488.00 | 39.00 | 69.00 | 13.00 | |
| Stearoyl Ethanolamide | 198.00 | 66.00 | 122.00 | 15377.00 | 18673.00 | 15089.00 | 16.00 | 8.00 | 2.00 | |
| Stercobilin | 19971.00 | 20518.00 | 17872.00 | 1.00 | 31.00 | - | 744093.00 | 710965.00 | 628469.00 | |
| STIGMASTA-4,22-DIEN-3-ONE | 738.00 | 251.00 | 448.00 | 602.00 | 301.00 | 528.00 | 1340.00 | 698.00 | 238.00 | |
| Suberic acid | 509.00 | 399.00 | 581.00 | 26636.00 | 31699.00 | 25361.00 | 1898.00 | 2189.00 | 1441.00 | |
| TAG(50:1) | 25.00 | - | - | 590478.00 | 417977.00 | 447511.00 | 46.00 | 4.00 | 9.00 | |
| Taurine; LC-tDDA; CE10 | 329.00 | 1331.00 | 1242.00 | 238.00 | 250.00 | 199.00 | 4517.00 | 11973.00 | 8759.00 | |
| Taurine; LC-tDDA; CE40 | 523.00 | 1331.00 | 1242.00 | 6.00 | 4.00 | 77.00 | 543.00 | 2127.00 | 7603.00 | |
| Taurocholate | 17.00 | 44.00 | 12.00 | 124.00 | 57.00 | 48.00 | 2297.00 | 1806.00 | 926.00 | |
| taurocholic acid | 231.00 | 356.00 | 172.00 | 137.00 | 86.00 | 40.00 | 4289.00 | 3896.00 | 2088.00 | |
| Taurodeoxycholate | 55.00 | 141.00 | 75.00 | 817.00 | 1727.00 | 1298.00 | 1061.00 | 976.00 | 1064.00 | |
| taurodeoxycholic acid | 164.00 | 323.00 | 319.00 | 34.00 | 203.00 | 324.00 | 76.00 | 44.00 | 896.00 | |
| taurohyodeoxycholic acid | 185.00 | 40.00 | 178.00 | 9.00 | 12.00 | - | 853.00 | 783.00 | 4077.00 | |
| ?-Tauromuricholic acid | 2524.00 | 2347.00 | 2397.00 | 208.00 | 268.00 | 102.00 | 10254.00 | 6963.00 | 8229.00 | |
| tauroursodeoxycholic acid | 1166.00 | 583.00 | 799.00 | 90.00 | 272.00 | 495.00 | 17746.00 | 2351.00 | 10832.00 | |
| Tentoxin | 13821.00 | 11479.00 | 12251.00 | 435.00 | 98.00 | 91.00 | 394.00 | 219.00 | 205.00 | |
| THE | 12226.00 | 10670.00 | 11518.00 | - | - | - | 413397.00 | 423728.00 | 358999.00 | |
| THEOBROMINE | 220117.00 | 211333.00 | 209681.00 | 173.00 | 354.00 | 178.00 | 44523.00 | 45106.00 | 50367.00 | |
| Thiabendazole | 3763.00 | 3648.00 | 3601.00 | 781.00 | 1115.00 | 629.00 | 139455.00 | 156004.00 | 145048.00 | |
| THIAMINE | 62.00 | 29.00 | 58.00 | 5013.00 | 1486.00 | 5693.00 | 1179.00 | 203.00 | 448.00 | |
| Thionin | 278.00 | 176.00 | 187.00 | 123.00 | 184.00 | 187.00 | 9630.00 | 1650.00 | 7478.00 | |
| Threonine | 1256.00 | 2111.00 | 294.00 | 14532.00 | 10610.00 | 11957.00 | 63726.00 | 77651.00 | 66102.00 | |
| Threonylleucine (isomer of 809, 926) | 42.00 | 20.00 | 118.00 | 399.00 | 523.00 | 588.00 | 4529.00 | 3374.00 | 2917.00 | |
| Thymidine; LC-tDDA; CE30 | 86.00 | 93.00 | 40.00 | 760.00 | 1105.00 | 921.00 | 3045.00 | 5303.00 | 765.00 | |
| THYMINE | 1465.00 | 518.00 | 604.00 | 17209.00 | 7450.00 | 14458.00 | 21818.00 | 31031.00 | 5390.00 | |
| Thymol | 473.00 | 515.00 | 561.00 | 162.00 | 152.00 | 38.00 | 19364.00 | 19477.00 | 12297.00 | |
| Trachelanthine | 1461.00 | 1405.00 | 1395.00 | 325.00 | 166.00 | 184.00 | 629659.00 | 676256.00 | 616390.00 | |
| Tramadol | 10738.00 | 10126.00 | 11225.00 | - | 33.00 | 1.00 | 118.00 | 176.00 | 2.00 | |
| trans-Ferulic acid; [M+H-H2O]+ | 1952.00 | 1775.00 | 1658.00 | 865.00 | 726.00 | 1142.00 | 128993.00 | 129086.00 | 119205.00 | |
| Traversianal | 479.00 | 2944.00 | 2283.00 | 136.00 | 120.00 | 23.00 | 96.00 | 229.00 | 46.00 | |
| Trazodone | 353478.00 | 345788.00 | 320419.00 | 13.00 | - | 11.00 | 3758.00 | 4389.00 | 1302.00 | |
| TREHALOSE | 3877.00 | 1329.00 | 3954.00 | 931.00 | 472.00 | 1433.00 | 145100.00 | 162133.00 | 142559.00 | |
| Triacylglycerol 16:0-18:1-18:1 | - | 10.00 | 6.00 | 1198505.00 | 1099763.00 | 1149945.00 | 15.00 | 21.00 | 23.00 | |
| Tri(butoxyethyl)phosphate | 37857.00 | 24358.00 | 35633.00 | 1952.00 | 2170.00 | 1326.00 | 24350.00 | 18768.00 | 16469.00 | |
| Tri(butoxyethyl) phosphate | 656.00 | 209.00 | 238.00 | 61494.00 | 63588.00 | 64383.00 | 106.00 | 190.00 | 441.00 | |
| Tributylamine | 17.00 | 49.00 | 42.00 | 7036.00 | 34499.00 | 27477.00 | 211.00 | 316.00 | 7.00 | |
| Tricin | 129.00 | 94.00 | 156.00 | 1.00 | - | - | - | 1861.00 | 35.00 | |
| Trigonelline | 27489.00 | 29594.00 | 24821.00 | 30956.00 | 26353.00 | 27904.00 | 48762.00 | 174213.00 | 34126.00 | |
| Trilostane | 47.00 | 34.00 | 88.00 | 19.00 | 104.00 | 17.00 | 7355.00 | 12008.00 | 9573.00 | |
| TRIMETHYLAMINE | 32570.00 | 38688.00 | 30786.00 | 39033.00 | 36077.00 | 34238.00 | 3542.00 | 3715.00 | 2930.00 | |
| TRIMETHYLAMINE N-OXIDE | 8324.00 | 10238.00 | 7973.00 | - | - | - | 259656.00 | 246898.00 | 254506.00 | |
| Tri-N-butyl phosphate | 44376.00 | 39967.00 | 49731.00 | 386.00 | 1691.00 | 147.00 | 3663.00 | 3178.00 | 3158.00 | |
| Tripalmitin | 30.00 | 17.00 | - | 63124.00 | 59727.00 | 61923.00 | 13.00 | 15.00 | 7.00 | |
| Triphenyl phosphate (TPP) | 539.00 | 1079.00 | 304.00 | 4737.00 | 6554.00 | 6071.00 | 358.00 | 248.00 | 431.00 | |
| Triphenylphosphine oxide | 23938.00 | 24048.00 | 25172.00 | 354.00 | 333.00 | 388.00 | 22837.00 | 22844.00 | 23978.00 | |
| Tripropilamine | 126.00 | 45.00 | 24.00 | 254526.00 | 40334.00 | 248132.00 | 6.00 | 8.00 | 7.00 | |
| Trospium | 216.00 | 38.00 | 182.00 | - | - | - | 7471.00 | 13691.00 | 9541.00 | |
| Troxipide | 1741.00 | 1799.00 | 1825.00 | 377.00 | 81.00 | 457.00 | 13676.00 | 12130.00 | 11209.00 | |
| Tryptamine | 193.00 | 248.00 | 186.00 | 569.00 | 65.00 | 359.00 | 4445.00 | 3945.00 | 4222.00 | |
| Tryptophan | 7393.00 | 4618.00 | 3329.00 | 825.00 | 1004.00 | 2619.00 | 12895.00 | 9704.00 | 11234.00 | |
| Tryptophan betaine | 111489.00 | 112489.00 | 110328.00 | 740.00 | 147.00 | 832.00 | 169723.00 | 173759.00 | 155430.00 | |
| Tyramine | 198.00 | 164.00 | 355.00 | 31.00 | 52.00 | 92.00 | 31742.00 | 29373.00 | 28940.00 | |
| Tyrosine | 2661.00 | 2608.00 | 2337.00 | 811.00 | 88.00 | 575.00 | 54458.00 | 49709.00 | 50586.00 | |
| URACIL | 1955.00 | 2100.00 | 1004.00 | 4719.00 | 671.00 | 1149.00 | 2513.00 | 539.00 | 2528.00 | |
| Uric acid | 10315.00 | 8830.00 | 6996.00 | 477.00 | 588.00 | 215.00 | 5202.00 | 4535.00 | 13873.00 | |
| UROCANATE | 2618.00 | 2829.00 | 3052.00 | 1669.00 | 1033.00 | 472.00 | 122963.00 | 122395.00 | 118546.00 | |
| Urolithin A | 168.00 | 78.00 | 163.00 | 14.00 | - | - | 81467.00 | 84924.00 | 75880.00 | |
| URSOCHOLIC ACID | 131.00 | 379.00 | 198.00 | - | 9.00 | 4.00 | 247.00 | 2392.00 | 3497.00 | |
| URSODEOXYCHOLATE | 60.00 | 151.00 | 197.00 | 5940.00 | 3681.00 | 4855.00 | 3.00 | 50.00 | 13.00 | |
| Valerophenone | 145.00 | 1053.00 | 649.00 | 248.00 | 198.00 | 291.00 | 304.00 | 566.00 | 1031.00 | |
| Valeryl-carnitine; AIF; CE10; CorrDec | 10312.00 | 10061.00 | 9373.00 | 3224.00 | 4259.00 | 2656.00 | 321951.00 | 236611.00 | 262166.00 | |
| Valine | 9382.00 | 14747.00 | 21502.00 | 6598.00 | 22678.00 | 30673.00 | 53682.00 | 52981.00 | 56426.00 | |
| Vasicinone | 3688.00 | 3882.00 | 4808.00 | 10909.00 | 10344.00 | 8634.00 | 318171.00 | 348362.00 | 335273.00 | |
| Velvione | 557.00 | 755.00 | 863.00 | 363.00 | 279.00 | 323.00 | 26.00 | 191.00 | 67.00 | |
| Walleminone | 209.00 | 248.00 | 33.00 | 201.00 | 310.00 | 543.00 | 1010.00 | 1088.00 | 314.00 | |
| Xanthine | 715.00 | 945.00 | 840.00 | 505.00 | 568.00 | 695.00 | 238.00 | 507.00 | 1988.00 | |
| Xanthosine | 189.00 | 114.00 | 248.00 | 566.00 | 1151.00 | 827.00 | 22653.00 | 30453.00 | 8465.00 | |
| Xanthoxylin | 193.00 | 27.00 | 115.00 | 132.00 | 418.00 | 161.00 | 144241.00 | 141958.00 | 128800.00 | |
| Xanthurenic acid | 625.00 | 593.00 | 1037.00 | 448.00 | 643.00 | 416.00 | 339877.00 | 254209.00 | 286476.00 | |
| y-Linolenic acid | 159.00 | 1181.00 | 544.00 | 38.00 | 220.00 | 292.00 | 363.00 | 272.00 | 359.00 | |
| (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2... | 243.00 | 190.00 | 38.00 | - | - | - | 2774.00 | 1089.00 | 1205.00 | |
| (Z)-5,8,11-trihydroxyoctadec-9-enoic acid | 331.00 | 366.00 | 290.00 | 21.00 | 21.00 | 85.00 | 738.00 | 639.00 | 907.00 | |
| Zearalenone | 9236.00 | 9695.00 | 8786.00 | 6.00 | 8.00 | 66.00 | 12400.00 | 11706.00 | 11851.00 |
Factors:
| F1 | Source:Blood | MS2 CE:15V |
| F2 | Source:Blood | MS2 CE:30V |
| F3 | Source:Blood | MS2 CE:45V |
| F4 | Source:Hep G2 cells | MS2 CE:15V |
| F5 | Source:Hep G2 cells | MS2 CE:30V |
| F6 | Source:Hep G2 cells | MS2 CE:45V |
| F7 | Source:Urine | MS2 CE:15V |
| F8 | Source:Urine | MS2 CE:30V |
| F9 | Source:Urine | MS2 CE:45V |
