Data for ST000420
| Metabolite structure | All data | F1 | F2 |
|---|---|---|---|
| 1-monopalmitin | 85.40 | 92.30 | |
| 2-deoxyerythritol | 77262.00 | 117057.00 | |
| 2-deoxytetronic acid nist | 62125.90 | 104286.80 | |
| 2-hydroxybutanoic acid | 15703.30 | 13987.00 | |
| 2-hydroxyglutaric acid | 8130.30 | 26711.20 | |
| 2-hydroxyhippuric acid | 38465.20 | 12918.20 | |
| 2-hydroxypyridine | 17579.30 | 37304.90 | |
| 3-(3-hydroxyphenyl)propionic acid | 5540.80 | 18221.50 | |
| 3,4-dihydroxycinnamic acid | 1018.00 | 1398.30 | |
| 3-hydroxybenzoic acid (likely) | 3201.50 | 5132.20 | |
| 3-hydroxyphenylacetic acid | 13388.60 | 12114.50 | |
| 4-hydroxy-3-methoxybenzoic acid | 3225.60 | 8579.80 | |
| 4-hydroxybenzoic acid | 6355.20 | 14460.00 | |
| 4-hydroxybutyric acid | 601.40 | 1422.20 | |
| 4-hydroxypyridine | 3351.50 | 9942.60 | |
| 5-aminovaleric acid lactame | 4198.30 | 26742.80 | |
| 5-hydroxy-3-indoleacetic acid | 12943.40 | 28098.80 | |
| 5-hydroxymethyl-2-furoic acid nist | 33135.00 | 113382.70 | |
| alanine | 371254.40 | 633125.10 | |
| alpha-ketoglutarate | 5347.10 | 20736.80 | |
| aminomalonic acid | 48910.90 | 443435.70 | |
| arabinose | 97630.10 | 391577.20 | |
| arabitol | 71241.10 | 579210.80 | |
| arachidiic acid | 2514.00 | 3126.00 | |
| asparagine dehydrated | 36363.90 | 82839.30 | |
| asparagine minor | 7665.10 | 15804.80 | |
| aspartate minor | 1006.60 | 7715.40 | |
| azelaic acid | 1651.70 | 3645.10 | |
| behenic acid | 361654.20 | 494374.40 | |
| benzoic acid | 85019.90 | 119199.20 | |
| butane-2,3-diol nist | 32814.10 | 127086.60 | |
| capric acid | 537.50 | 9336.00 | |
| caprylic acid | 8231.40 | 5726.40 | |
| catechol (likely) | 968.90 | 1556.40 | |
| chlorogenic acid major | 95.50 | 243.90 | |
| citraconic acid major TMS2 | 213171.90 | 456221.20 | |
| citric acid | 1016581.10 | 1035070.20 | |
| cyanoalanine | 509.20 | 1526.50 | |
| cyclohexylamine 1tms | 1705.30 | 1341.60 | |
| cystine | 6573.10 | 5505.90 | |
| enolpyruvate nist | 95309.90 | 128797.90 | |
| epsilon-caprolactam (likely) | 188515.00 | 229745.20 | |
| fructose | 103265.70 | 235791.80 | |
| fructose 2 | 70009.70 | 113617.20 | |
| fumaric acid | 6346.70 | 7820.70 | |
| gluconic acid | 118548.00 | 65963.90 | |
| glucose | 1629554.70 | 990005.80 | |
| glucose 2 | 839386.10 | 322225.10 | |
| glucose-6-phosphate major | 185.30 | 538.70 | |
| glucose-6-phosphate minor | 525.40 | 3366.70 | |
| glutamine 3TMS major | 85097.00 | 148329.30 | |
| glutamine dehydrated | 29023.50 | 107201.60 | |
| glutaric acid | 3594.60 | 4757.40 | |
| glyceric acid | 91334.30 | 75008.30 | |
| glycerol | 138269.70 | 186049.10 | |
| glycine | 173088.60 | 44567.10 | |
| glycolic acid | 102099.70 | 208401.50 | |
| heptadecanoic acid | 7225.00 | 8297.90 | |
| hexanedioic acid, bis(2-ethylhexyl) ester nist (likely) | 11491.30 | 15346.00 | |
| hexose pertms nist | 1622525.40 | 946371.00 | |
| hippuric acid 2tms | 3431790.30 | 5837156.30 | |
| histidine 2 | 287508.20 | 497774.00 | |
| hydroxylamine | 857.60 | 1450.00 | |
| isoleucine | 24047.30 | 27186.90 | |
| isothreonic acid 2 | 167829.10 | 417627.50 | |
| isothreonic acid 4 | 165638.20 | 164765.60 | |
| itaconic acid | 53255.30 | 167119.90 | |
| lactic acid | 211735.30 | 419945.70 | |
| lactobionic acid 1 | 1746117.90 | 2146309.80 | |
| leucine | 16704.30 | 116864.90 | |
| levoglucosan | 83823.40 | 205752.70 | |
| lysine | 56055.50 | 33263.30 | |
| maleimide | 9271.10 | 11864.80 | |
| malonic acid | 10465.50 | 18773.30 | |
| mannose | 492587.40 | 37731.70 | |
| methionine (likely) | 5806.20 | 10112.30 | |
| methylmaleic acid | 4770.00 | 6895.50 | |
| methyltetrahydrophenanthrenone2 nist | 4720.50 | 6042.20 | |
| myo-inositol | 298118.60 | 53980.40 | |
| myristic acid | 2020.10 | 4047.40 | |
| n-acetyl-d-hexosamine 2 | 8879.80 | 9481.10 | |
| N-acetyl-L-aspartic acid 1 | 5143.80 | 14598.60 | |
| N-acetyl-L-aspartic acid TMS3 | 3370.20 | 9973.20 | |
| n-methylalanine | 17484.90 | 23013.50 | |
| octadecanol | 347.60 | 353.10 | |
| oleic acid | 289.60 | 343.80 | |
| oxoproline | 418328.10 | 1506472.10 | |
| palmitic acid | 93148.20 | 96184.30 | |
| pantothenic acid | 7192.90 | 4077.70 | |
| pelargonic acid | 3250.20 | 3692.30 | |
| pentadecanoic acid | 1635.50 | 475.20 | |
| phenol | 8591.60 | 22972.00 | |
| phenylacetic acid | 1361.30 | 1421.70 | |
| phenylalanine | 38387.30 | 74172.20 | |
| phosphate | 1744341.40 | 1582333.70 | |
| phthalate ester | 16394.00 | 27003.40 | |
| phthalic acid | 64862.20 | 142689.10 | |
| pipecolinic acid | 6452.10 | 5066.00 | |
| possible sucrose | 1806911.30 | 2530191.00 | |
| proline | 19680.50 | 22920.00 | |
| pseudo-uridine | 356228.10 | 1084901.40 | |
| putrescine | 1017.30 | 5058.70 | |
| ribitol | 130457.90 | 185282.30 | |
| ribitol (likely) | 334605.50 | 892056.30 | |
| salicylic acid | 118858.50 | 27635.20 | |
| serine | 121247.50 | 109330.50 | |
| serine minor | 8208.80 | 17152.10 | |
| shikimic acid | 43289.50 | 190407.70 | |
| sorbitol | 453569.10 | 694986.80 | |
| stearic acid | 439287.80 | 481696.80 | |
| succinic acid | 182719.00 | 486863.40 | |
| threonine | 25892.50 | 49523.00 | |
| threose | 1149.10 | 3111.20 | |
| trans-4-hydroxy-L-proline minor1 | 3073.40 | 22674.30 | |
| tryptophan | 90494.80 | 143331.10 | |
| tyrosine | 178028.50 | 256543.90 | |
| udp-glucuronic acid | 31888.60 | 210051.80 | |
| uracil | 26824.80 | 31784.10 | |
| uric acid | 296488.80 | 288022.80 | |
| valine | 59092.60 | 73284.40 | |
| valine 1tms | 295.40 | 298.70 | |
| vanilylmandelic acid | 14411.50 | 50841.40 | |
| xylose 2 | 213638.60 | 584862.30 | |
| z dioctylphtalate | 7201.30 | 7509.90 | |
| z mstfa artifact | 389243.00 | 1210188.40 | |
| z polysiloxane | 505.80 | 548.00 |
Factors:
| F1 | Group:nonsmoker |
| F2 | Group:smoker |
