Data for ST000744
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16:0-18:0 PC (M+H)+ | 648682.50 | 616116.50 | 616368.75 | 735351.00 | 817089.67 | 660524.67 | 824541.50 | 839147.50 | 644765.00 | 703343.50 | |
| 16:0 LYSO PC (M+H)+ | 28050000.00 | 30350000.00 | 31450000.00 | 33800000.00 | 33366666.67 | 31733333.33 | 31050000.00 | 28400000.00 | 31800000.00 | 34850000.00 | |
| 16:0 LYSO PC (M+NA)+ | 2591983.50 | 2350317.50 | 2579206.75 | 2156875.00 | 2545196.33 | 2400204.67 | 1908149.50 | 3455528.50 | 2878926.00 | 2578811.00 | |
| 18:0 LYSO-PE (M+H)+ | 308617.00 | 290868.50 | 301128.25 | 217673.50 | 205539.67 | 208126.00 | 188063.00 | 224460.50 | 195681.50 | 323599.00 | |
| 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ | 40789.50 | 38471.00 | 45889.50 | 45627.00 | 45546.00 | 56453.33 | 21977.50 | 56416.50 | 26567.50 | 38207.50 | |
| 1-METHYLADENOSINE (M+H)+ | 20093.50 | 21383.00 | 23010.50 | 21514.50 | 18488.67 | 23796.67 | 21055.50 | 20664.50 | 25415.00 | 24063.00 | |
| 1-METHYLXANTHINE (M+H)+ | 3377111.00 | 3661136.50 | 3899661.75 | 3846954.00 | 3910704.67 | 4157160.33 | 3582534.00 | 4002349.50 | 3864325.00 | 4120297.00 | |
| 1-METHYLXANTHINE (M+NA)+ | 58310.00 | 67349.00 | 56763.00 | 40808.25 | 68689.00 | 79493.00 | 64196.00 | 72144.00 | 68736.00 | 74130.00 | |
| 24:0 SM (D18:1/24:0) (M+NA)+ | - | - | 1986503.00 | 151598.00 | 8938912.00 | - | - | 1677188.00 | - | - | |
| 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] | 14552.00 | 19701.50 | 9540.75 | 11013.67 | 15629.33 | 10463.33 | 11801.50 | 4533.00 | 9383.50 | 6419.50 | |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ | 36803.50 | 33633.00 | 37796.25 | 28515.75 | 44628.00 | 33221.33 | 23140.50 | 36620.00 | 45174.50 | 43707.00 | |
| 3-(4-HYDROXYPHENYL)LACTIC ACID (M+H)+ | 45299.00 | - | 30153.00 | 12573.50 | - | 72924.50 | 81255.00 | - | 60411.00 | 50063.50 | |
| 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] | 45395.00 | 27989.00 | 31256.00 | 28277.00 | 29688.50 | 22804.33 | 36787.50 | 25814.00 | 41379.00 | 30703.00 | |
| 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] | 152626.50 | 93297.50 | 244968.00 | 257092.75 | 64942.67 | 60197.67 | 73707.50 | 130292.00 | 104563.50 | 144676.00 | |
| 3-METHOXYTYROSINE (M+H)+ | 45389.00 | 33985.50 | 50604.00 | 40919.50 | 25250.33 | 40212.33 | 36033.00 | 18634.00 | 48616.00 | 31599.50 | |
| 3-METHYLXANTHINE (M+H)+ | 30900000.00 | 33750000.00 | 35750000.00 | 35200000.00 | 35866666.67 | 37566666.67 | 33050000.00 | 36250000.00 | 35500000.00 | 37850000.00 | |
| 4-PYRIDOXIC ACID (M+NA)+ | 5215.00 | 15228.50 | 8007.00 | 5010.00 | 4593.67 | 3437.50 | 7232.00 | 12252.50 | 6154.50 | 38419.00 | |
| 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ | 14889.00 | 28125.00 | 20704.33 | 20347.75 | 17912.67 | 28654.00 | 14370.00 | 23220.50 | 39614.50 | 26572.00 | |
| 5^-METHYLTHIOADENOSINE (M+H)+ | 63753.00 | 66954.00 | 73245.25 | 76888.25 | 58171.33 | 62355.33 | 56999.00 | 48797.00 | 74543.50 | 73248.00 | |
| ACETYLCARNITINE (M+H)+ | 752619.00 | 478939.00 | 805544.75 | 705301.50 | 769840.67 | 745939.67 | 453324.00 | 768711.00 | 1597450.00 | 2649180.00 | |
| ADENOSINE 5^-MONOPHOSPHATE (M+H)+ | 15746.00 | 15539.00 | 16043.00 | 11742.25 | 11986.50 | 29180.00 | 7923.00 | 25216.50 | 19004.00 | 34079.00 | |
| ADENOSINE (M+H)+ | 22196.50 | 37319.00 | 30028.75 | 20524.50 | 18383.50 | 19208.00 | 9510.00 | 9687.00 | 15247.00 | 11304.00 | |
| ALPHA-TOCOPHEROL (M+H)+ | 111026.00 | 49438.50 | 58052.75 | 45548.75 | 73880.67 | 68363.00 | 93509.00 | 105966.00 | 92533.50 | 71337.50 | |
| ASPARAGINE (M+H)+ | 6055.50 | 8667.50 | 11123.33 | 9503.50 | 13266.33 | 12139.00 | 5244.00 | 10186.00 | 5091.00 | 16208.00 | |
| BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ | 88516.00 | 127942.50 | 112178.50 | 74951.00 | 77980.33 | 109630.00 | 57286.00 | 72711.00 | 68273.50 | 64197.00 | |
| BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ | 1087115.50 | 1513386.50 | 1334573.00 | 850243.50 | 863154.33 | 1094694.33 | 757561.00 | 937562.00 | 778042.50 | 801792.00 | |
| BUTYRYLCARNITINE (*) (M+H)+ | 83217.00 | 131582.00 | 425823.00 | 164194.75 | 143127.00 | 299735.00 | 69814.50 | 166797.50 | 118385.00 | 264707.00 | |
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ | 128837.50 | 388916.00 | 246262.50 | 217159.75 | 107341.33 | 95418.00 | 49428.50 | 113568.00 | 182707.00 | 121667.50 | |
| CAFFEINE (M+H)+ | 1181419.00 | 2573467.00 | 4945303.67 | 5073420.25 | 1422139.00 | 1745458.00 | 1333548.50 | 4178514.50 | 1531685.00 | 2607656.00 | |
| CAFFEINE (M+NA)+ | 27308.00 | 50472.50 | 94565.33 | 95340.00 | 43206.50 | 51172.50 | 30578.50 | 85521.50 | 30637.50 | 29801.00 | |
| CALCIDIOL (M+H)+[-H2O] | 34055.00 | 22134.00 | 25797.00 | 16593.25 | 17041.00 | 19694.00 | 16047.00 | 17768.00 | 30662.50 | 24296.50 | |
| CARNITINE (M+H)+ | 39854.50 | 731404.50 | 482866.25 | 479355.50 | 332424.67 | 233379.67 | 1386761.00 | 172697.50 | 10341.00 | 378319.50 | |
| CHOLESTEROL (M+H)+[-H2O] | 65945.00 | 64869.50 | 52552.50 | 83678.75 | 94682.33 | 81208.33 | 311116.50 | 83844.50 | 96446.00 | 114862.00 | |
| CHOLINE PHOSPHATE (M+H)+ | 49420.00 | 62376.50 | 46827.25 | 41399.00 | 38143.00 | 60799.33 | 23659.00 | 28173.50 | 33459.50 | 34291.50 | |
| CITRIC ACID (M+NA)+ | 269843.00 | 309600.50 | 301551.00 | 320158.00 | 270295.00 | 276997.33 | 302693.00 | 252018.50 | 389907.00 | 311382.50 | |
| CYSTATHIONINE (M+H)+ | 19536.50 | 21867.50 | 18141.75 | 16321.75 | 29932.33 | 23262.00 | 20735.50 | 17458.00 | 15655.50 | 17419.50 | |
| CYSTATHIONINE (M+NA)+ | 6396.50 | 5662.50 | 4725.33 | 5855.00 | 5942.67 | 6441.67 | 5710.50 | 4507.50 | 7311.00 | 5806.50 | |
| CYSTEIC ACID (M+H)+ | 7619.00 | 7062.50 | 9052.33 | 10645.00 | 8502.00 | 9289.67 | - | 13902.00 | 3518.00 | 13630.00 | |
| CYTIDINE 5^-DIPHOSPHOCHOLINE (M+K)+ | 1745.00 | 1850.00 | 1910.00 | 2514.25 | 1277.67 | 2282.00 | 1847.00 | 1394.00 | 2845.50 | 1676.50 | |
| DECANOYLCARNITINE (*) (M+H)+ | 1629101.00 | 2953753.00 | 2332541.50 | 1407066.00 | 4290697.67 | 1397899.33 | 1673964.50 | 1007542.00 | 1618598.00 | 1589617.00 | |
| DECENOYLCARNITINE (*) (M+H)+ | 362956.00 | 814744.00 | 848290.75 | 813228.75 | 1009881.67 | 635214.33 | 823085.50 | 628795.00 | 823662.50 | 721276.00 | |
| DESMOSTEROL (M+H)+[-H2O] | 8054.50 | 5850.50 | 3113.00 | 3408.50 | 5487.67 | 6973.67 | 9631.00 | 5913.00 | 5593.50 | 4254.00 | |
| DETHIOBIOTIN (M+H)+[-H2O] | 33924.00 | 35168.00 | - | 15519.00 | - | - | - | 6420.00 | - | - | |
| DODECENOYLCARNITINE (*) II M+ | 71927.00 | 127734.50 | 104553.25 | 191808.25 | 107215.00 | 112613.67 | 177882.00 | 143272.00 | 81291.00 | 127072.00 | |
| DODECENOYLCARNITINE (*) M+ | 62352.50 | 151449.00 | 128234.75 | 88384.50 | 99782.67 | 54797.67 | 76849.00 | 41747.00 | 79705.00 | 72234.50 | |
| DUMP (M+H)+ | 8589.50 | 6287.50 | 8802.25 | 4992.67 | 10108.00 | 6204.00 | 3376.00 | 6095.50 | 3951.00 | 1506.00 | |
| EICOSANOYLCARNITINE (*) (M+H)+ | 17443.50 | 27385.00 | 58937.00 | 79972.00 | 66874.33 | 34421.33 | 77597.00 | 42851.50 | 28992.00 | 40833.00 | |
| EICOSATRIENOYLCARNITINE (*) M+ | 15530.50 | 18700.00 | 19105.50 | 24910.75 | 26129.67 | 23106.67 | 19279.50 | 26510.00 | 27308.00 | 29839.00 | |
| EICOSENOYLCARNITINE (*) (M+H)+ | - | - | 52187.00 | 37581.00 | 198377.00 | - | 60720.00 | 125233.00 | - | - | |
| EPIBRASSINOLIDE [ISTD] (M+H)+ | 3161460.50 | 3481366.00 | 3321083.25 | 3125800.75 | 3305709.67 | 3164795.67 | 3257385.00 | 3104541.50 | 3355998.50 | 3162982.50 | |
| EPIBRASSINOLIDE [ISTD] (M+NA)+ | 2325739.00 | 2471801.50 | 2354866.50 | 2261922.50 | 2363074.67 | 2276697.67 | 2327531.00 | 2249679.00 | 2347613.50 | 2272002.50 | |
| GALACTURONIC ACID (M+NA)+[-H2O] | 25750.00 | 7270.00 | 15032.00 | 8811.50 | 11884.00 | 8955.00 | 3471.00 | 10702.00 | 9590.00 | 13266.00 | |
| GLUCOSE (M+NA)+ | 31571.50 | 82328.00 | 100324.25 | 61772.50 | 98166.33 | 68760.67 | 171180.50 | 32423.50 | 27880.50 | 108991.00 | |
| GLYCOCHENODEOXYCHOLIC ACID (M+H)+ | 8905.00 | 9407.50 | 25089.25 | 12252.33 | 28000.00 | 11790.33 | 11731.50 | 16351.00 | 13308.00 | 29100.00 | |
| GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] | 124026.50 | 204075.00 | 410008.25 | 192239.00 | 326333.00 | 225939.33 | 232608.50 | 322847.00 | 235419.50 | 342161.00 | |
| GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ | 71136.50 | 114820.50 | 265545.25 | 139251.33 | 210811.33 | 128083.33 | 134311.50 | 179475.00 | 128760.50 | 202156.00 | |
| GLYCOCHOLIC ACID (M+H)+[-H2O] | 27011.00 | 53188.00 | 35885.67 | 32406.75 | 42091.67 | 15415.00 | 17653.00 | 14709.00 | 45622.00 | 26911.00 | |
| GUANINE (M+H)+ | 23562.50 | 20116.50 | 25626.00 | 24827.25 | 26096.00 | 29789.00 | 27840.00 | 26138.50 | 17272.50 | 21380.00 | |
| HEXANOYLCARNITINE (*) M+ | 197989.50 | 265789.50 | 302237.00 | 226272.25 | 505488.00 | 240056.00 | 233664.00 | 217257.50 | 224099.00 | 301471.50 | |
| HIPPURIC ACID (M+H)+ | 546211.00 | 329239.50 | 874762.00 | 916425.00 | 234480.33 | 217371.00 | 262671.50 | 463905.00 | 377241.00 | 516469.00 | |
| HIPPURIC ACID (M+NA)+ | 1045041.00 | 818031.00 | 1640065.75 | 1711975.00 | 588318.50 | 664329.00 | 485519.00 | 857465.00 | 708745.50 | 957009.50 | |
| HOMOGENTISIC ACID (M+H)+ | 496081.50 | 257932.00 | 274333.25 | 181714.75 | 470076.67 | 465209.67 | 433314.50 | 429251.50 | 316592.50 | 378199.50 | |
| HYPOXANTHINE (M+H)+ | 281278.50 | 172071.00 | 445618.67 | 283099.00 | 227729.33 | 288668.67 | 126290.50 | 280146.50 | 222151.00 | 160753.50 | |
| IBUPROFEN (M+NA)+ | 2368342.00 | 172005.00 | 101738.33 | 463224.33 | 137937.50 | 143980.00 | 150702.00 | 215423.50 | 180034.00 | 2848368.50 | |
| INDOLE-3-ACETALDEHYDE (M+H)+ | 98741.00 | 52562.50 | 191141.67 | 30226.67 | 62896.33 | 109352.67 | 70838.00 | 56881.50 | 73263.00 | 85853.50 | |
| INDOLE-3-ACETIC ACID (M+H)+ | - | - | 330834.00 | 399932.50 | 450561.00 | - | 379984.00 | 599825.00 | 337734.00 | 399448.00 | |
| INDOLE-3-ACETIC ACID (M+NA)+ | 208403.50 | 209277.50 | 267945.50 | 326842.00 | 367781.67 | 220964.33 | 287646.00 | 417940.00 | 272822.00 | 388307.00 | |
| ISO-BUTYRYLCARNITINE (*) (M+H)+ | 152316.00 | 223486.00 | 420527.50 | 385332.00 | 294743.67 | 280583.33 | 161491.00 | 293774.50 | 174245.50 | 379338.50 | |
| ISOLEUCINE (M+H)+ | 53950000.00 | 47000000.00 | 45250000.00 | 39250000.00 | 40133333.33 | 46666666.67 | 49450000.00 | 52550000.00 | 47800000.00 | 34700000.00 | |
| ISOVALERYLCARNITINE (*) (M+H)+ | 674364.00 | 542344.50 | 612877.75 | 627983.50 | 682578.67 | 786293.67 | 463760.50 | 583924.50 | 661276.50 | 746165.00 | |
| KYNURENIC ACID (M+H)+ | 62852.00 | 52670.50 | 58097.75 | 93437.50 | 63396.33 | 77543.00 | 62997.50 | 80720.50 | 103737.00 | 76535.50 | |
| KYNURENINE (M+H)+ | 886716.00 | 990302.50 | 1133853.75 | 1344926.25 | 976106.33 | 1091889.33 | 987386.50 | 998205.00 | 1373025.00 | 1325217.50 | |
| KYNURENINE (M+NA)+ | 25871.50 | 29713.00 | 36438.50 | 38372.50 | 31548.50 | 32962.67 | 25333.50 | 27370.50 | 37545.00 | 38415.00 | |
| L-ARGININE (M+H)+ | 6021.50 | 6127.00 | 11055.25 | 8129.00 | 7752.33 | 9506.33 | 9087.50 | 5402.50 | 4472.50 | 13059.00 | |
| L-ARGININE (M+NA)+ | 9458.50 | 9803.00 | 10763.00 | 10378.25 | 8114.00 | 8849.33 | 9542.50 | 9719.50 | 9238.00 | 8934.00 | |
| LAUROYLCARNITINE (M+H)+ | 551964.50 | 654840.00 | 675603.75 | 510504.75 | 783178.00 | 461908.67 | 431879.50 | 359506.00 | 747662.00 | 516496.00 | |
| LEUKOTRIENE B4 (M+H)+ | 7766.50 | 5730.00 | 5908.00 | 6555.25 | 4466.00 | 7128.00 | 5712.50 | 6098.00 | 5628.50 | 6510.50 | |
| L-HISTIDINE (M+H)+ | 1882.00 | 1688.00 | 2292.00 | 1369.50 | 1112.50 | 3177.00 | 1251.00 | 2167.00 | 2047.50 | 3160.00 | |
| L-HISTIDINE (M+NA)+ | 3372.00 | 10464.00 | 3996.67 | 13003.50 | 11588.00 | 12730.00 | 14779.50 | 1439.00 | 3525.50 | 7394.00 | |
| LINOLEOYLCARNITINE (*) (M+H)+ | 665579.50 | 913546.50 | 1129625.00 | 1526457.00 | 1296117.33 | 1304807.67 | 687289.50 | 1160189.00 | 2032878.50 | 1376050.00 | |
| L-METHIONINE SULFOXIMINE (M+NA)+ | 520857.00 | 132086.50 | 150501.33 | 136539.75 | 335469.33 | 344044.00 | 93431.00 | 243158.00 | 195992.50 | 99705.50 | |
| L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ | 5130064.00 | 5325270.50 | 5022315.00 | 4750368.25 | 5061435.33 | 4635361.67 | 5257456.00 | 4870644.50 | 5044843.00 | 4705463.00 | |
| LYSINE (M+H)+ | 38776.50 | 41550.00 | 46694.50 | 46381.75 | 42949.33 | 50600.33 | 38798.00 | 46480.00 | 44869.00 | 45076.50 | |
| METHIONINE (M+H)+ | 2770300.00 | 3106468.50 | 3261984.00 | 3359815.00 | 3109989.00 | 3557191.00 | 2593040.00 | 3645395.50 | 3134534.00 | 3674311.00 | |
| METHYL BETA-D-GALACTOSIDE (M+NA)+ | 78536.50 | 125563.50 | 140777.50 | 117318.75 | 123413.00 | 135397.00 | 155209.00 | 152472.00 | 129243.00 | 82141.50 | |
| MYRISTOYLCARNITINE (*) (M+H)+ | 400065.00 | 610196.50 | 511025.75 | 535816.50 | 954478.67 | 474197.67 | 544502.00 | 405694.00 | 591218.00 | 494363.50 | |
| N-ACETYL-DL-METHIONINE (M+NA)+ | 17311.00 | 11052.00 | 21573.00 | 12235.00 | 13771.00 | 19157.00 | 16011.00 | 10856.00 | 19870.50 | 12532.00 | |
| N-ACETYL-DL-SERINE (M+H)+[-H2O] | 183843.50 | 213381.50 | 168523.50 | 169636.00 | 133266.00 | 206387.33 | 199180.50 | 169251.50 | 164578.50 | 181216.00 | |
| N-ACETYL-L-PHENYLALANINE (M+NA)+ | 2744.00 | - | 5016.33 | 5857.33 | 5445.33 | 5200.00 | 3419.00 | 3449.00 | 3350.00 | 5684.50 | |
| N-CYCLOHEXYLFORMAMIDE (M+H)+ | 47577.50 | 34115.50 | 42552.00 | 43569.25 | 43400.00 | 46360.67 | 46086.50 | 52030.00 | 38266.50 | 36524.00 | |
| N-CYCLOHEXYLFORMAMIDE (M+NA)+ | 24669.00 | 20430.00 | 22706.75 | 23900.00 | 24370.67 | 25756.50 | 27653.50 | 28673.00 | 22670.00 | 21280.00 | |
| NICOTINAMIDE (M+H)+ | 123598.00 | 105608.00 | 107991.00 | 77748.00 | 70535.00 | 125896.00 | 85833.50 | 247461.00 | 77028.00 | 203235.50 | |
| OCTANOYLCARNITINE (*) (M+H)+ | 930761.50 | 1775550.50 | 1354298.00 | 862612.00 | 3406210.00 | 853857.33 | 1070344.50 | 663786.00 | 925249.50 | 969602.00 | |
| OCTENOYLCARNITINE (*) M+ | 934473.50 | 615346.50 | 1295927.25 | 1331348.25 | 1123139.00 | 1131512.00 | 685434.00 | 1724613.50 | 961865.50 | 1789185.50 | |
| OLEIC ACID (M+H)+ | 42026.00 | 48912.50 | 60472.67 | 46709.00 | 49264.00 | 52486.67 | 60089.50 | 48612.50 | 29119.50 | 38852.50 | |
| OLEIC ACID (M+NA)+ | 70263.00 | 73225.50 | 55085.00 | 53130.00 | 53177.67 | 61055.00 | 90607.50 | 66657.50 | 48405.00 | 49089.00 | |
| OLEOYLCARNITINE (*) (M+H)+ | 888738.00 | 1221151.50 | 1341991.75 | 1566155.00 | 1620393.00 | 1616835.33 | 716907.00 | 1035698.50 | 2313439.50 | 1582217.00 | |
| OLEOYL-GLYCEROL (M+H)+[-H2O] | 21864.50 | 33425.00 | 24045.75 | 17317.75 | 37098.00 | 20845.33 | 23417.50 | 22166.50 | 22148.50 | 29474.50 | |
| OLEOYL-GLYCEROL (M+NA)+ | 296277.50 | 456740.50 | 320098.75 | 194073.50 | 369186.67 | 206916.67 | 297498.00 | 394593.00 | 247054.00 | 239011.50 | |
| OMEPRAZOLE (M+H)+ | - | - | 1794342.00 | - | - | - | - | - | - | - | |
| ORNITHINE (M+H)+ | 11086.00 | 10469.00 | 13835.50 | 14718.00 | 10165.33 | 15146.67 | 10763.00 | 11801.00 | 13095.50 | 13561.00 | |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ | 1119753.00 | 96082.00 | 254634.50 | 178206.00 | 45290.00 | - | - | - | - | - | |
| PALMITOLEYLCARNITINE (*) M+ | 349769.50 | 606340.50 | 612992.50 | 702120.00 | 1235505.67 | 674090.33 | 813363.00 | 542900.50 | 838288.50 | 664967.50 | |
| PALMITOYLCARNITINE (M+H)+ | 532104.50 | 1024167.00 | 1351129.50 | 1798354.00 | 1921341.33 | 1069558.33 | 2158065.00 | 1520829.00 | 919390.50 | 1131882.00 | |
| PANTOTHENIC ACID (M+H)+ | 120931.00 | 118520.00 | 138093.00 | 100464.00 | 106342.67 | 145772.00 | 81665.50 | 261364.00 | 147216.00 | 230656.50 | |
| PANTOTHENIC ACID (M+NA)+ | 71011.50 | 81813.00 | 101002.50 | 87213.25 | 98669.67 | 93157.67 | 62673.50 | 240567.00 | 95814.50 | 142022.50 | |
| PHENYLALANINE (M+H)+ | 285900.50 | 82164.00 | 180304.50 | 170535.75 | 50856.67 | 59789.67 | 377685.00 | 42721.50 | 267345.00 | 290690.00 | |
| PIPECOLIC ACID (M+H)+ | 911563.50 | 447110.00 | 956534.25 | 624204.25 | 432767.50 | 479713.33 | 546846.50 | 776069.50 | 948570.50 | 535351.00 | |
| PROPIONYLCARNITINE (*) (M+H)+ | 398861.50 | 262346.00 | 593478.25 | 489470.00 | 556435.33 | 391230.33 | 273746.50 | 493915.00 | 474123.00 | 765815.50 | |
| RAFFINOSE (M+NA)+ | 4993.00 | 10174.50 | 6329.00 | 5092.25 | 4978.00 | 9050.50 | 10163.50 | 26273.00 | 3744.50 | 22001.50 | |
| RIBOFLAVIN (M+H)+ | 22201.50 | 9318.00 | 12245.75 | 8941.67 | 12181.33 | 12541.33 | 15557.00 | 78866.00 | 12795.50 | 58503.00 | |
| S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ | 11597.50 | 10855.00 | 10632.75 | 10996.00 | 12085.67 | 15328.50 | 9932.50 | 14232.00 | 12033.50 | 21530.00 | |
| SALICYLURIC ACID (M+H)+ | - | - | 12702.00 | - | - | - | 35005.00 | - | 50455.00 | 167453.00 | |
| SALICYLURIC ACID (M+NA)+ | - | - | 7516.00 | 2859.50 | 1941.00 | - | 21098.50 | - | 29397.00 | 53871.00 | |
| SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ | 229273.50 | 83765.00 | 65076.25 | 76094.50 | 143388.00 | 262868.33 | 103599.50 | 151833.50 | 38150.00 | 89480.00 | |
| SPERMIDINE (M+H)+ | 54453.00 | 36896.00 | 33958.50 | 34496.50 | 30494.00 | 59650.67 | 35234.50 | 52646.00 | 32683.00 | 57054.00 | |
| SPERMINE (M+H)+ | 27628.50 | 14141.50 | 18048.25 | 13224.50 | 12239.00 | 49403.00 | 12260.00 | 21828.00 | 12317.00 | 21413.50 | |
| SPHINGANINE (M+H)+ | 40133.00 | 141447.00 | 410452.75 | 4353440.25 | 191165.33 | 88464.67 | 404162.00 | 583588.00 | 49408.50 | 1149645.00 | |
| SPHINGOSINE (M+H)+ | 38268.50 | 46085.50 | 48682.25 | 25646.50 | 31372.67 | 37831.00 | 22823.50 | 9047.50 | 37377.00 | 264421.00 | |
| SPHINGOSINE (M+H)+[-H2O] | 25530.00 | 31185.00 | 33460.25 | 21340.67 | 17608.50 | 31003.00 | 25540.00 | 185324.00 | 26525.00 | 166624.00 | |
| STEAROYLCARNITINE (*) (M+H)+ | 145550.00 | 141961.00 | 143424.75 | 171817.00 | 192695.33 | 155039.00 | 68212.00 | 107042.00 | 266294.50 | 192563.00 | |
| SUBERIC ACID (M+NA)+ | 44182.50 | 44287.50 | 44720.75 | 30347.00 | 33650.00 | 45603.00 | 42296.50 | 38883.50 | 66790.50 | 50392.00 | |
| SULFADIMETHOXINE (M+H)+ | 1121617.00 | 1267976.50 | 1279414.00 | 1266437.75 | 1125289.67 | 1245642.33 | 1499085.50 | 1328685.00 | 1008047.00 | 1147097.50 | |
| SULFADIMETHOXINE (M+NA)+ | 517326.00 | 569226.50 | 520344.50 | 544786.50 | 517650.33 | 554108.67 | 626883.00 | 566599.00 | 458964.50 | 524357.50 | |
| TAUROLITHOCHOLIC ACID (M+H)+ | 67528.00 | 57945.50 | 69180.50 | 88195.25 | 86034.33 | 81202.67 | 95225.00 | 127647.00 | 85243.50 | 101648.00 | |
| TETRADECADIENOYLCARNITINE (*) M+ | 175180.50 | 262141.00 | 373265.25 | 352392.25 | 323336.67 | 258042.00 | 286933.50 | 300121.00 | 534730.50 | 305715.00 | |
| TETRADECENOYLCARNITINE (*) M+ | 489618.00 | 752962.50 | 936443.00 | 848063.50 | 954918.67 | 706145.67 | 739335.00 | 546951.00 | 1400625.00 | 796792.00 | |
| THEOBROMINE (M+H)+ | 2144530.50 | 544537.50 | 1859996.25 | 2529116.00 | 433695.00 | 1320482.50 | 1108033.00 | 984876.00 | 793203.00 | 565652.00 | |
| THEOPHYLLINE (M+H)+ | 203193.50 | 646032.50 | 1977056.67 | 961114.00 | 755683.00 | 240319.67 | 356310.00 | 596079.00 | 281704.50 | 312093.00 | |
| THEOPHYLLINE (M+NA)+ | 69650.00 | 135373.00 | 134213.00 | 206523.50 | 110391.00 | 117351.00 | 79516.50 | 190853.00 | 112311.50 | 79751.00 | |
| TRYPTOPHAN (M+H)+ | 22350000.00 | 21300000.00 | 24075000.00 | 25150000.00 | 24066666.67 | 26433333.33 | 21350000.00 | 22450000.00 | 24650000.00 | 27700000.00 | |
| TRYPTOPHAN (M+NA)+ | 697064.50 | 591485.50 | 699691.25 | 708256.25 | 669398.00 | 763035.67 | 601137.00 | 631272.50 | 683301.00 | 680013.00 | |
| TYROSINE (M+H)+ | 7791134.00 | 9451195.50 | 9725806.75 | 9896448.50 | 10084318.67 | 10709932.33 | 7342911.00 | 7189617.00 | 8834585.00 | 9884868.50 | |
| URIC ACID (M+H)+ | 2521243.00 | 2513579.00 | 2426528.75 | 2689900.50 | 2875947.67 | 2702609.33 | 2697303.00 | 2701979.00 | 3574404.50 | 2691470.50 | |
| URIDINE (M+H)+ | 19957.50 | 18838.50 | 19311.50 | 21963.25 | 20928.00 | 18344.33 | 17231.00 | 22948.50 | 25310.00 | 18751.50 | |
| URIDINE (M+NA)+ | 54224.50 | 44569.50 | 51179.75 | 54388.25 | 49739.67 | 61480.00 | 39426.00 | 60351.50 | 67300.50 | 48882.50 | |
| VALINE (M+H)+ | 7430774.00 | 7511192.50 | 7215231.25 | 6301675.75 | 8854537.33 | 8236388.00 | 6668413.50 | 7947797.00 | 7236406.00 | 7826850.50 | |
| VALINE (M+NA)+ | 44221.50 | 42062.00 | 36704.50 | 36352.50 | 44362.00 | 51481.67 | 39023.50 | 50537.50 | 41880.00 | 51014.00 | |
| XANTHOSINE (M+H)+ | 1071.50 | 3120.00 | 2048.33 | 2048.75 | 1683.00 | 1711.67 | 2333.50 | 1634.00 | 5181.00 | 2386.50 | |
| XANTHURENIC ACID (M+H)+ | 21245.00 | 14547.00 | 15980.25 | 21282.33 | 19458.00 | 37056.00 | 15533.50 | 28246.00 | 23974.00 | 23377.50 | |
| ZEATIN [ISTD] (M+H)+ | 2061999.50 | 2047035.00 | 2017881.50 | 2016494.75 | 2020843.67 | 1711810.33 | 2057786.00 | 2041404.00 | 1708535.50 | 1735618.50 |
Factors:
| F1 | Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy |
| F2 | Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy |
| F3 | Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy |
| F4 | Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy |
| F5 | Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy |
| F6 | Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy |
| F7 | Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy |
| F8 | Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy |
| F9 | Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy |
| F10 | Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy |
