Data for ST000992
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 |
|---|---|---|---|---|---|---|---|
| 1,3-DIELAIDIN (M+Na)+ | 953980.57 | 1232435.00 | 948488.92 | 1575294.20 | 814565.00 | 567723.00 | |
| 16:0 LYSO PC (M+H)+ | 250372.14 | 178683.67 | 436987.48 | 400281.80 | 252409.67 | 151578.00 | |
| 16:0 LYSO PC (M+Na)+ | 575879.50 | 433762.00 | 1715677.12 | 1315873.20 | 619975.33 | 379606.00 | |
| 1-METHYLADENOSINE (M+H)+ | 23113.54 | 15469.67 | 22237.67 | 19790.00 | 19552.67 | 16876.00 | |
| 1-METHYLXANTHINE (M+H)+ | 1418360.00 | 1631154.33 | 1642966.31 | 1486209.10 | 2351819.33 | 1673393.00 | |
| 1-METHYLXANTHINE (M+Na)+ | 17396.40 | 28811.33 | 24281.22 | 27271.40 | 31238.00 | 47891.00 | |
| 1-OLEOYL-RAC-GLYCEROL (M+Na)+ | 112333.14 | 143790.33 | 139709.85 | 162798.40 | 51245.33 | 56731.00 | |
| 2-METHYLPROPANAL OXIME (M+H)+[-H2O] | 218007.62 | 196204.67 | 237726.60 | 294102.00 | 294186.00 | - | |
| 3-AMINOISOBUTANOATE (M+H)+[-H2O] | 11484.67 | 5852.00 | 10564.55 | 6579.50 | 7595.00 | - | |
| 3BETA-HYDROXYANDROST-5-EN-17-ONE (M+Na)+ | - | - | 8730.89 | 9222.20 | 8401.67 | 8226.00 | |
| 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ | 1398.00 | 1606.00 | 2177.55 | - | 2682.50 | - | |
| 3-METHOXYTYROSINE (M+H)+ | 19935.15 | 20775.33 | 16736.07 | 15167.90 | 16397.00 | 10086.00 | |
| 5-AMINOPENTANOATE (M+H)+ | 3113130.21 | 3836927.67 | 4141104.29 | 2937643.80 | 4364244.00 | 3536457.00 | |
| ACETAMINOPHEN (TN TYLENOL) (M+Na)+ | 513519.40 | 277317.00 | 75425.25 | 2705.25 | 456739.50 | - | |
| AZELAIC ACID (M+Na)+ | 49143.21 | 39248.33 | 50366.46 | 81232.33 | 42407.00 | 47815.00 | |
| BILIVERDIN (M+H)+ | 50030.57 | 51182.00 | 57439.38 | 42711.40 | 51593.67 | 67283.00 | |
| BIS(2-ETHYLHEXYL)PHTHALATE (M+H)+ | 4478.07 | 4885.33 | 4066.07 | 5032.50 | 4107.67 | 3705.00 | |
| BUTYRYLCARNITINE (*) (M+H)+ | 206717.07 | 268304.33 | 187255.88 | 159942.40 | 248022.67 | 44820.00 | |
| CAFFEINE (M+H)+ | 820526.00 | 1411299.00 | 911479.65 | 504084.43 | 952617.67 | 1878603.00 | |
| CARNITINE (M+H)+ | 4732200.44 | 5472610.67 | 4357994.21 | 3584332.44 | 3986365.00 | 4096469.00 | |
| CORTISOL (M+H)+ | 30488.67 | 29277.00 | 29179.71 | 29441.70 | 41111.33 | 18116.00 | |
| CORTISONE (M+H)+ | 6306.69 | 5181.00 | 6729.67 | 11803.56 | 6238.33 | 5043.00 | |
| DECANOYLCARNITINE (*) (M+H)+ | 286662.54 | 169491.00 | 2594703.89 | 703919.22 | 316134.00 | 222803.00 | |
| DECENOYLCARNITINE (*) (M+H)+ | 52767.00 | 52001.67 | 69806.90 | 41775.60 | 53088.33 | 36886.00 | |
| DEOXYCHOLIC ACID (M+Na)+ | 96296.92 | 40039.00 | 72455.84 | 41744.11 | 79926.67 | 51167.00 | |
| DODECENOYLCARNITINE (*) II M+ | 16067.07 | 14350.33 | 20662.11 | 19099.90 | 28799.33 | 63977.00 | |
| EDTA (M+Na)+ | 10599545.67 | 1373580.00 | 9180378.64 | 5152786.25 | 20044179.00 | - | |
| ELAIDIC ACID (M+H)+ | 36972.29 | 31618.00 | 31672.79 | 30086.80 | 36158.33 | 31799.00 | |
| ELAIDIC ACID (M+Na)+ | 23576.36 | 10791.00 | 20201.27 | 11894.10 | 18103.67 | 24505.00 | |
| EPIBRASSINOLIDE [ISTD] (M+H)+ | 1359406.00 | 1280866.67 | 1407041.77 | 1412550.90 | 1612489.33 | 1376376.00 | |
| ERYTHRITOL (M+Na)+ | 3209.25 | 2858.33 | 4108.00 | - | - | 2206.00 | |
| GIBBERELLIC ACID [ISTD] (M+Na)+ | 77792.14 | 77326.67 | 83090.79 | 83818.60 | 86420.00 | 85916.00 | |
| GLUTAMATE (M+H)+[-H2O] | 176806.42 | 108750.67 | 66812.53 | 88553.78 | 62233.67 | 90215.00 | |
| GLYCOCHENODEOXYCHOLATE (M+H)+ | 9686.77 | 8721.00 | 11688.45 | 10281.11 | 6196.33 | 8265.00 | |
| GLYCOCHENODEOXYCHOLATE (M+H)+[-H2O] | 34269.86 | 40326.67 | 35568.09 | 47853.80 | 19310.00 | 32125.00 | |
| GLYCOCHENODEOXYCHOLATE (M+Na)+ | 79386.21 | 85229.00 | 99786.81 | 122361.20 | 52623.67 | 64646.00 | |
| GLYCOCHOLATE (M+H)+ | 6554.50 | 1678.50 | 8711.96 | 9360.14 | 2510.00 | 2244.00 | |
| HEXANOYLCARNITINE (*) M+ | 63913.86 | 45265.67 | 63294.04 | 61234.70 | 90635.67 | 47961.00 | |
| HIPPURATE (M+H)+ | 213591.50 | 120160.00 | 210123.20 | 281545.67 | 443549.50 | 337048.00 | |
| HYPOXANTHINE (M+H)+ | 451354.69 | 525311.67 | 534769.06 | 523034.50 | 582566.67 | 409039.00 | |
| INDOLE-3-ACETATE (M+H)+ | 65161.14 | 137963.67 | 72045.91 | 96169.90 | 81981.00 | 86232.00 | |
| INOSINE (M+Na)+ | 105848.25 | 67122.33 | 75846.23 | 43890.14 | 61432.67 | 19230.00 | |
| ISO-BUTYRYLCARNITINE (*) (M+H)+ | 240893.14 | 306876.33 | 291541.12 | 257035.30 | 491568.00 | 135598.00 | |
| ISOLEUCINE (M+H)+ | 26379162.14 | 29273624.00 | 31574360.65 | 28030501.80 | 38590554.00 | 33467758.00 | |
| ISOVALERYLCARNITINE (*) (M+H)+ | 124030.57 | 123230.00 | 179816.50 | 178199.00 | 239514.00 | 161994.00 | |
| KYNURENINE (M+Na)+ | 12021.08 | 13495.67 | 14890.80 | 13022.70 | 22672.33 | 11495.00 | |
| L-ARGININE (M+H)+ | 33637.33 | 46068.00 | 33544.45 | 30293.71 | 23615.00 | - | |
| LEUKOTRIENE B4 (M+H)+[-H2O] | 12221.67 | 28755.50 | 34090.29 | 39705.33 | 41407.00 | - | |
| L-HISTIDINE (M+H)+ | 73694.75 | 51073.00 | 87403.32 | 48308.00 | 67447.00 | 5566.00 | |
| L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ | 1009600.64 | 989990.33 | 1055808.83 | 1064352.90 | 1115394.00 | 1042643.00 | |
| LYSINE (M+H)+ | 21915.50 | 24916.00 | 21648.88 | 21686.90 | 23824.67 | 18939.00 | |
| METHIONINE (M+H)+ | 1182855.90 | 1108667.50 | 1180721.65 | 1274301.00 | 1880905.50 | - | |
| N6-(DELTA2-ISOPENTENYL)-ADENINE (M+Na)+ | 23801.73 | 15076.00 | 23797.68 | 17956.10 | 30448.00 | 18133.00 | |
| N-ACETYL-DL-SERINE (M+H)+[-H2O] | 337085.09 | 171034.33 | 250788.51 | 278310.88 | 266947.67 | 148175.00 | |
| N-ACETYL-L-ALANINE (M+Na)+ | 78524.80 | 73727.50 | 82735.52 | 70962.00 | 68175.50 | 66598.00 | |
| N(PAI)-METHYL-L-HISTIDINE (M+H)+ | 21652.14 | 17489.50 | 18167.71 | 24600.83 | 16372.33 | 19263.00 | |
| OCTANOYLCARNITINE (*) (M+H)+ | 199285.36 | 148317.00 | 237584.08 | 200549.10 | 264399.33 | 187489.00 | |
| OCTENOYLCARNITINE (*) M+ | 74623.07 | 85488.00 | 56146.87 | 96562.80 | 50602.33 | 65440.00 | |
| OLEIC ACID (M+Na)+ | 26804.21 | 35904.33 | 29934.94 | 30488.40 | 42067.33 | 37960.00 | |
| ORNITHINE (M+H)+ | 7121.21 | 7187.67 | 7187.83 | 6918.10 | 6942.00 | 4876.00 | |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ | - | 36908.50 | 74076.33 | - | 99721.00 | - | |
| PIPECOLATE (M+H)+ | 227830.29 | 1101767.00 | 522526.49 | 699182.00 | 358170.67 | 443405.00 | |
| PROGESTERONE (M+H)+ | 4392.14 | 4051.67 | 4030.41 | 3844.78 | 4989.00 | 5056.00 | |
| PROPIONYLCARNITINE (*) (M+H)+ | 348459.67 | 309678.33 | 563061.30 | 556158.60 | 946315.00 | 231318.00 | |
| SARCOSINE (M+H)+ | 18825.70 | 16463.67 | 12299.52 | 13360.83 | - | - | |
| SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ | 1545647.71 | 1540657.33 | 1761054.35 | 1378688.30 | 864549.67 | 1546810.00 | |
| STEAROYLCARNITINE (*) (M+H)+ | 25639.15 | 19296.67 | 25773.38 | 28293.50 | 23419.00 | 18860.00 | |
| TETRADECENOYLCARNITINE (*) M+ | 47341.23 | 16256.00 | 16066.46 | 16845.40 | 37256.33 | 76257.00 | |
| THEOBROMINE (M+H)+ | 169412.42 | 195415.00 | 197164.74 | 178233.75 | 325261.00 | 399032.00 | |
| THEOPHYLLINE (M+H)+ | 109855.69 | 245602.33 | 257069.04 | 316370.00 | 165844.67 | 156902.00 | |
| THEOPHYLLINE (M+Na)+ | 186874.00 | 197043.67 | 206209.94 | 182021.62 | 223538.00 | 424363.00 | |
| THYROXINE (M+H)+ | 11839.36 | 9908.67 | 11837.90 | 11025.50 | 10438.33 | 12825.00 | |
| TRIMETHYLAMINE (M+H)+ | 4569.62 | 6928.50 | 4019.39 | 3654.56 | 10918.50 | 5387.00 | |
| TRYPTOPHAN (M+H)+ | 7292596.57 | 7018031.00 | 8501523.73 | 8051629.30 | 11804483.00 | 9082321.00 | |
| TRYPTOPHAN (M+Na)+ | 527817.93 | 521170.67 | 620739.08 | 584880.10 | 926410.67 | 705971.00 | |
| TYROSINE (M+H)+ | 4161713.07 | 5058678.00 | 4296097.04 | 3629302.00 | 6148431.00 | 4077430.00 | |
| TYROSINE (M+Na)+ | 58339.29 | 74272.00 | 72027.29 | 66412.60 | 110152.00 | - | |
| URATE (M+H)+ | 1276697.21 | 1649990.67 | 1607336.21 | 1567402.80 | 1756695.00 | 1255853.00 | |
| URSODIOL (M+Na)+ | 96569.15 | 38866.33 | 80353.84 | 50862.67 | 143727.00 | 51045.00 | |
| VALINE (M+H)+ | 2569966.64 | 2943884.67 | 3257405.92 | 3040785.30 | 4157600.33 | 3018761.00 | |
| ZEATIN [ISTD] (M+H)+ | 1513852.14 | 1492549.67 | 1571625.02 | 1575015.30 | 1617690.33 | 1522275.00 |
Factors:
| F1 | Gender:Female | Metabolic syndrome:No | Smoker:No |
| F2 | Gender:Female | Metabolic syndrome:Yes | Smoker:No |
| F3 | Gender:Male | Metabolic syndrome:No | Smoker:No |
| F4 | Gender:Male | Metabolic syndrome:No | Smoker:Yes |
| F5 | Gender:Male | Metabolic syndrome:Yes | Smoker:No |
| F6 | Gender:Male | Metabolic syndrome:Yes | Smoker:Yes |
