Data for ST000841
| Metabolite structure | All data | F1 | F2 | F3 | F4 |
|---|---|---|---|---|---|
| 16:0 LYSO PC (M+HCOO)- | 47423.11 | 39019.00 | 52169.44 | 83482.50 | |
| 18:0 LYSO-PE (M-H)- | 228706.11 | 164410.38 | 194256.11 | 400015.50 | |
| 2-DEOXY-D-GLUCOSE (M+Cl)- | 14978.00 | 11935.50 | 17283.00 | 25282.00 | |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- | 54929.33 | 46004.29 | 85166.44 | 98826.00 | |
| 2-OXOADIPIC ACID (M-H)- | 58849.57 | 70446.00 | 117839.57 | 12207.00 | |
| 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- | 21577.33 | 20182.62 | 29556.89 | 50489.00 | |
| 3-DEHYDROSHIKIMIC ACID (M-H)- | 94230.80 | 164954.43 | 154742.60 | 61862.50 | |
| 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- | 23700.67 | 21857.00 | 37942.43 | 63936.50 | |
| 3-METHYLXANTHINE (M-H)- | 18534.57 | 25834.80 | 27463.86 | 111178.00 | |
| 4-HYDROXYBENZOIC ACID (M-H)- | 168844.67 | 113059.62 | 144827.44 | 188247.00 | |
| 4-NITROPHENOL (M-H)- | 100720.67 | 103705.75 | 108949.67 | 114112.50 | |
| 5^-METHYLTHIOADENOSINE (M+Cl)- | 14888.56 | 11966.43 | 14543.33 | 46882.00 | |
| 5-OXOPROLINE (M-H)- | 842529.33 | 421518.75 | 558382.56 | 1913047.50 | |
| ADIPIC ACID (M-H)- | 18057.22 | 15565.75 | 18570.00 | 5742.50 | |
| ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- | 46466.89 | 23834.86 | 33359.44 | 135063.00 | |
| ALPHA-KETO-GLUTARIC ACID (M-H)- | 438871.80 | 455142.50 | 603001.33 | - | |
| ALPHA-LINOLENIC ACID (M+HCOO)- | 36985.78 | 50223.50 | 38872.33 | 18016.00 | |
| ARACHIDIC ACID (M-H)- | 10557.11 | 12868.00 | 11680.00 | 6550.50 | |
| ARACHIDONIC ACID (M-H)- | 428099.00 | 245623.88 | 308085.00 | 495695.00 | |
| AZELAIC ACID (M-H)- | 44842.33 | 29159.00 | 32972.56 | 27635.00 | |
| BEHENIC ACID (M-H)- | 15399.75 | 15305.38 | 14742.38 | 7760.00 | |
| BENZOIC ACID (M-H)- | 42737.44 | 36699.38 | 38550.33 | 66695.00 | |
| CARNOSINE (M-H)- | 19652.83 | 20101.83 | 20935.14 | 18341.00 | |
| CIS-11-EICOSENOIC ACID (M-H)- | 20645.33 | 18505.50 | 18111.89 | 15124.50 | |
| CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M+HCOO)- | 4258.00 | 4085.50 | 3772.00 | 2806.00 | |
| CITRAMALIC ACID (M-H)- | 38005.83 | 46507.20 | 49312.29 | 67749.00 | |
| CITRIC ACID (M-H)- | 129386.88 | 100841.62 | 78692.11 | 200363.00 | |
| CORTISOL (M+HCOO)- | 9603.11 | 15584.00 | 15803.00 | 39854.50 | |
| CORTISONE (M+Cl)- | 9451.44 | 12174.43 | 10570.78 | 22111.00 | |
| CREATINE (M-H)- | 22947.22 | 21858.38 | 19602.33 | 18205.50 | |
| DOCOSAHEXAENOIC ACID (M-H)- | 36354.88 | 28067.62 | 31214.62 | 53622.00 | |
| ERUCIC ACID (M-H)- | 8756.44 | 10591.00 | 8973.22 | 7694.00 | |
| FUMARIC ACID (2M-H)- | 78223.11 | 55999.71 | 65100.00 | 143122.50 | |
| FUMARIC ACID (M-H)- | 516463.67 | 374889.88 | 344165.00 | 843958.50 | |
| GLUCONIC ACID (M-H)- | 36943.67 | 11750.60 | 13959.86 | - | |
| GLUTATHIONE (OXIDIZED) (M-H)- | 185866.89 | 83840.75 | 142900.11 | 414527.50 | |
| GLYCERIC ACID (M-H)- | 47356.00 | 29733.83 | 44980.14 | 61071.50 | |
| HEPTADECANOIC ACID (M-H)- | 37124.67 | 43221.12 | 34600.89 | 47174.50 | |
| INOSINE 5^-PHOSPHATE (M-H)- | 217297.17 | 309324.00 | 241118.89 | - | |
| INOSINE (M+Cl)- | 314260.00 | 182043.12 | 353631.62 | 46450.00 | |
| INOSINE (M-H)- | 402212.56 | 748526.12 | 602483.89 | 41776.00 | |
| ISOCITRIC ACID (M-H)- | 31844.78 | 34262.25 | 35799.00 | 50776.00 | |
| L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- | 772176.67 | 568108.12 | 644493.67 | 432935.00 | |
| LAURIC ACID (M-H)- | 14076.78 | 15805.25 | 15820.11 | 13270.50 | |
| LIGNOCERIC ACID (M-H)- | 2303.14 | 4092.33 | 2934.00 | 1323.00 | |
| LINOLEIC ACID (M-H)- | 623126.78 | 600941.12 | 554761.22 | 661869.50 | |
| L-TRYPTOPHAN-15N2 [ISTD] (M-H)- | 482984.89 | 632307.88 | 583760.11 | 418809.00 | |
| MALEIC ACID (M-H)- | 379346.67 | 300987.71 | 241657.00 | 618852.50 | |
| MALIC ACID (M-H)- | 3942244.89 | 4953686.43 | 3978385.44 | 6198548.50 | |
| MALIC ACID (M-H)+[-H2O] | 337818.67 | 264751.86 | 208289.00 | 451237.00 | |
| MANDELIC ACID #2 (M-H)- | 5104734.67 | 3009283.38 | 3945805.78 | 4525689.00 | |
| MYRISTIC ACID (M-H)- | 33921.33 | 51694.50 | 26816.22 | 21439.50 | |
| N-ACETYL-L-ALANINE (M-H)- | 67558.89 | 48437.00 | 57487.78 | 120632.50 | |
| NAD (M-H)- | 8079.25 | 3794.00 | 4387.00 | 13395.50 | |
| NERVONIC ACID (M-H)- | 6873.44 | 9427.25 | 7607.33 | 4165.00 | |
| OLEOYL-GLYCEROL (M+HCOO)- | 17991.11 | 25948.75 | 26584.89 | 7052.50 | |
| PALMITIC ACID (M-H)- | 414816.44 | 440638.00 | 416176.67 | 327009.00 | |
| PALMITOLEIC ACID (M-H)- | 72104.33 | 165398.38 | 59565.44 | 71271.00 | |
| PANTOTHENIC ACID (M+Cl)- | 99244.22 | 51037.43 | 89127.67 | 200162.00 | |
| PANTOTHENIC ACID (M-H)- | 649137.11 | 272594.00 | 612510.56 | 1572395.50 | |
| PHENYLALANINE (M-H)- | 43833.44 | 33599.71 | 41611.38 | 89205.00 | |
| PHOSPHOCREATINE (M-H)- | 72322.43 | 8930.67 | 35091.33 | 125894.50 | |
| PHTHALIC ACID (M-H)- | 13465.78 | 13358.12 | 14779.56 | 14641.00 | |
| PHYTANIC ACID (M-H)- | 2794.67 | 2761.00 | 2570.25 | 2706.50 | |
| PYRUVIC ACID (M-H)- | 41528.38 | 39769.00 | 50800.33 | 22106.00 | |
| RETINOIC ACID (M-H)- | 6861.33 | 2996.38 | 4467.89 | 8156.00 | |
| SALICYLATE #2 (M-H)- | 14194.78 | 16459.62 | 12695.88 | 71171.50 | |
| STEARIC ACID (M-H)- | 577184.89 | 597541.62 | 631529.00 | 454670.00 | |
| SUBERIC ACID (M-H)- | 15917.67 | 9353.00 | 12758.89 | 9388.50 | |
| SUCCINIC ACID (M-H)- | 667513.56 | 1229576.12 | 1420093.89 | 545735.50 | |
| THEOPHYLLINE (M-H)- | 36883.67 | 20857.83 | 64619.17 | 390379.00 | |
| THYMINE-D4(METHYL-D3,6-D1) [ISTD] (M-H)- | 774046.00 | 711820.14 | 680106.62 | 516875.00 | |
| TRANS-ACONITIC ACID (M-H)- | 97630.89 | 79315.50 | 76896.67 | 155601.00 | |
| TRANS-VACCENIC ACID (M-H)- | 936584.89 | 690004.38 | 693604.33 | 822484.00 | |
| TRICARBALLYLIC ACID (M-H)-[-H2O] | 76863.43 | 143798.38 | 188623.67 | 51682.50 | |
| TRICOSANOIC ACID (M-H)- | 2794.67 | 3158.12 | 2481.89 | 1455.00 | |
| TYROSINE (M-H)- | 9156.88 | 4673.14 | 6926.75 | 14684.50 | |
| URIC ACID (M-H)- | 100274.29 | 47810.57 | 59043.25 | 124561.50 | |
| URIDINE (M+Cl)- | 406781.22 | 234107.50 | 245368.78 | 190113.50 | |
| URIDINE (M-H)- | 49330.44 | 30566.57 | 28170.75 | - | |
| ZEATIN [ISTD] (M+Cl)- | 276305.89 | 274765.88 | 306914.67 | 349996.00 |
Factors:
| F1 | Subject group:HIGH-FA |
| F2 | Subject group:LOW-FA |
| F3 | Subject group:MID-FA |
| F4 | Subject group:N/A |
