Data for ST000992
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 |
|---|---|---|---|---|---|---|---|
| 1,3,7-TRIMETHYLURIC ACID (M-H)- | 26373.82 | 39717.67 | 24784.40 | 18733.88 | 32632.67 | 63169.00 | |
| 16:0 LYSO PC (M+Cl)- | 8870.57 | 7029.00 | 13988.44 | 14707.50 | 9092.67 | 21657.00 | |
| 16:0 LYSO PC (M+HCOO)- | 187743.00 | 153058.67 | 267108.77 | 297578.20 | 177701.00 | 106025.00 | |
| 1-METHYLXANTHINE (M-H)- | 83548.77 | 130590.33 | 107443.42 | 118573.60 | 108405.67 | 98366.00 | |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- | 489636.17 | 414695.00 | 494317.77 | 641837.10 | 756479.67 | 201567.00 | |
| 3-(4-HYDROXYPHENYL)LACTATE (M-H)- | 87140.29 | 81748.33 | 105778.83 | 96132.60 | 165598.00 | 43227.00 | |
| 3-METHYLXANTHINE (M-H)- | 27697.08 | 14351.67 | 74361.73 | 186744.70 | 118365.00 | 48939.00 | |
| 4-ACETAMINOPHEN SULFATE (M-H)- | 3355970.00 | 821608.50 | 1770617.67 | 12294.00 | 2646652.00 | - | |
| 4-NITROPHENOL (M-H)- | 12243.38 | 15122.00 | 13962.41 | 12970.29 | 14956.00 | 9655.00 | |
| 4-PYRIDOXATE (M-H)- | 69090.92 | 27611.67 | 37333.46 | 34586.56 | 36103.00 | 22700.00 | |
| ADIPIC ACID (M-H)- | 23800.23 | 12486.33 | 20590.98 | 20950.50 | 22505.00 | 9091.00 | |
| BENZOATE (M-H)- | 5973.93 | 6908.00 | 6904.85 | 4896.10 | 6972.00 | 3902.00 | |
| BILIVERDIN (M-H)- | 4538.86 | 4849.00 | 5085.32 | 3628.67 | 4764.67 | 6176.00 | |
| CHOLATE (M+Cl)- | 5191.40 | 4075.00 | 11012.04 | 9599.00 | 17835.00 | - | |
| CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M-H)- | 30950.29 | 36659.33 | 25828.02 | 21188.10 | 20025.33 | 19246.00 | |
| CIS-ACONITATE (M-H)- | 405182.71 | 396900.00 | 405396.71 | 392676.00 | 441228.67 | - | |
| CITRULLINE (M-H)- | 31514.92 | 28713.00 | 27442.77 | 27523.00 | 36420.00 | 22857.00 | |
| CORTISOL (M+Cl)- | 35235.23 | 36298.67 | 35462.34 | 33193.90 | 46694.33 | 16296.00 | |
| CORTISOL (M+HCOO)- | 118919.14 | 136336.33 | 125639.12 | 122435.80 | 163109.33 | 56719.00 | |
| CORTISONE (M+Cl)- | 11036.54 | 13483.33 | 12691.85 | 13360.70 | 13363.33 | 7820.00 | |
| CORTISONE (M+HCOO)- | 20932.79 | 26684.33 | 24695.12 | 27205.90 | 28603.33 | 17017.00 | |
| DEHYDROASCORBATE (M-H)- | 328311.64 | 359446.00 | 293665.79 | 236518.29 | 350202.33 | 278508.00 | |
| DEOXYCHOLIC ACID (M+Cl)- | 4403.60 | 2254.00 | 5450.15 | 2675.20 | 4615.67 | 1182.00 | |
| EPIBRASSINOLIDE [ISTD] (M+HCOO)- | 4993428.86 | 5143268.00 | 5152671.96 | 5062870.40 | 5343657.67 | 3840992.00 | |
| GIBBERELLIC ACID [ISTD] (2M-H)- | 244810.50 | 319848.00 | 265681.94 | 252647.20 | 308415.67 | 175910.00 | |
| GIBBERELLIC ACID [ISTD] (M-H)- | 1862429.29 | 2148170.33 | 1932751.35 | 1897439.60 | 2035548.67 | 1578580.00 | |
| GLUTARATE (M-H)- | 15973.30 | - | 18190.05 | 9273.00 | 10514.00 | - | |
| GLYCOCHOLATE (M-H)- | 36319.09 | 26677.67 | 65870.44 | 64441.00 | 16625.33 | 12612.00 | |
| GLYCOLITHOCHOLATE (M-H)- | 6858.09 | 7555.33 | 3370.07 | 2035.40 | 3029.67 | 6829.00 | |
| GULONO-1,4-LACTONE (M-H)- | 31904.21 | 40676.00 | 32118.67 | 26561.10 | 40042.67 | 20011.00 | |
| HIPPURATE (M-H)- | 707449.85 | 550995.33 | 595374.35 | 560387.30 | 1049604.33 | 867485.00 | |
| HYODEOXYCHOLATE (M-H)- | 629010.21 | 439369.67 | 697530.58 | 765876.20 | 585670.00 | 958442.00 | |
| INOSINE 5^-DIPHOSPHATE (M-H)- | 46898.09 | 55374.00 | 50546.86 | 58108.29 | 38487.00 | 45630.00 | |
| INOSINE (M-H)- | 98958.14 | 54169.50 | 39417.10 | 26826.60 | 31099.00 | 5482.00 | |
| ISOCITRATE (M-H)- | 6930212.71 | 7296746.00 | 6897831.12 | 6043949.70 | 7040261.33 | 6381691.00 | |
| ISOLEUCINE (M-H)- | 156927.75 | 228308.67 | 186196.48 | 149939.80 | 155269.67 | 218542.00 | |
| L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- | 51164.14 | 50757.67 | 51610.51 | 74137.00 | 51934.00 | 23699.00 | |
| LEUCINE (M-H)- | 157088.75 | 226045.33 | 190033.40 | 150151.60 | 147870.67 | 218753.00 | |
| L-HISTIDINE (M-H)- | 73251.15 | 74824.33 | 73472.00 | 69499.00 | 88807.33 | 57744.00 | |
| LINOLEATE (M-H)- | 726332.36 | 781448.00 | 566903.46 | 540266.90 | 552302.00 | 555076.00 | |
| L-TRYPTOPHAN-15N2 [ISTD] (M-H)- | 90232.86 | 99886.67 | 93038.77 | 93431.20 | 101353.00 | 75688.00 | |
| MALATE (M-H)- | 171958.92 | 146289.67 | 170620.37 | 156722.40 | 151458.00 | 137778.00 | |
| MANDELIC ACID (M-H)- | 21145.33 | 7488.67 | 8674.87 | 14467.44 | 15063.67 | 4047.00 | |
| METHYL BETA-D-GALACTOSIDE (M+Cl)- | 123861.00 | 69253.00 | 82520.02 | 51649.20 | 105701.33 | 148598.00 | |
| METHYLMALONATE (M-H)- | 67360.00 | 280682.00 | 60294.60 | 62762.80 | 71426.33 | 60979.00 | |
| N-ACETYL-D-GLUCOSAMINE (M+Cl)- | 17395.20 | 21186.00 | 22629.88 | 23543.67 | - | - | |
| N-ACETYL-L-ALANINE (M-H)- | 99796.14 | 97975.67 | 95577.36 | 100003.50 | 125322.00 | 78301.00 | |
| ORNITHINE (M-H)- | 16257.57 | 11723.67 | 15598.81 | 15529.33 | 11483.00 | 10089.00 | |
| PALMITATE (M-H)- | 338387.93 | 352962.33 | 256455.08 | 243625.30 | 248924.00 | 217942.00 | |
| PANTOTHENATE (M-H)- | 23455.36 | 19202.00 | 18851.25 | 25178.70 | 21193.00 | 13442.00 | |
| PHENYLALANINE (M-H)- | 524505.14 | 701742.67 | 588477.15 | 543649.30 | 870494.33 | 470943.00 | |
| PURINE (M-H)- | 39854.00 | 87056.00 | 89822.21 | 81439.67 | 57729.00 | 88052.00 | |
| (S)-3-METHYL-2-OXOPENTANOATE (M-H)- | 974109.79 | 1257116.00 | 1229199.19 | 1223039.10 | 1633933.67 | 968508.00 | |
| SALICYLATE (M-H)- | 928845.00 | 1819997.67 | 257785.52 | 39421.30 | 155373.33 | 35671.00 | |
| SEBACIC ACID (M-H)- | 30172.43 | 23270.00 | 29108.52 | 27557.50 | 28042.00 | 23774.00 | |
| STEARATE (M-H)- | 189132.29 | 191545.00 | 162425.08 | 225898.20 | 127231.33 | 129117.00 | |
| SUBERIC ACID (M-H)- | 27397.21 | 25589.00 | 28931.58 | 28635.30 | 24172.33 | 23123.00 | |
| THEOPHYLLINE (M-H)- | 386681.85 | 447296.67 | 384982.29 | 338048.11 | 384586.67 | 676833.00 | |
| TRYPTOPHAN (M-H)- | 664187.93 | 707183.67 | 772436.29 | 730830.40 | 1094827.33 | 643468.00 | |
| TYROSINE (M-H)- | 235947.69 | 257078.67 | 232977.93 | 201112.00 | 324223.67 | 208814.00 | |
| URIDINE (M+Cl)- | 890499.07 | 1169223.33 | 951814.10 | 813981.50 | 1361913.67 | 543129.00 | |
| URIDINE (M-H)- | 134332.36 | 157414.33 | 134570.17 | 115309.70 | 171797.33 | 80664.00 | |
| URSODIOL (M-H)- | 91302.83 | 68202.00 | 79299.42 | 65180.75 | 140844.50 | 43016.00 | |
| URSODIOL (M+HCOO)- | 22553.69 | 18218.67 | 74057.02 | 34926.30 | 52179.33 | 4916.00 | |
| XANTHINE (M-H)- | 52495.07 | 60326.00 | 53603.62 | 45623.80 | 93389.67 | 34202.00 |
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 |
