Data for ST000775
Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | F13 | F14 | F15 | F16 | F17 | F18 | F19 | F20 | F21 | F22 | F23 | F24 | F25 | F26 | F27 | F28 | F29 | F30 | F31 | F32 | F33 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ | 1984.00 | 3520.00 | - | 1884.00 | 3181.00 | 3274.00 | 5339.00 | - | - | - | 2332.00 | 2148.00 | 3236.00 | - | 2470.00 | - | 1235.00 | - | 3497.00 | - | 3417.00 | - | 3830.00 | - | 3186.00 | 1069.00 | - | - | 5073.00 | 1824.00 | 7738.00 | - | ||
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ | 16534.00 | 57503.00 | 37917.00 | 26625.00 | 51776.00 | 16453.00 | 25396.00 | 16458.00 | 39612.00 | 109613.00 | 56802.00 | 72927.00 | 21370.00 | 37685.00 | 23350.00 | 60884.00 | 22474.00 | 4596.00 | 50830.00 | 60891.00 | 53089.00 | 63840.00 | 13796.00 | 48077.00 | 73350.00 | 16581.00 | 8510.00 | 69899.00 | 25318.00 | 17534.00 | 14162.00 | 33539.00 | ||
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ | - | 159565.00 | - | - | - | - | - | 65331.00 | - | - | - | - | - | - | - | - | - | 31412.00 | 122136.00 | - | - | 3598.00 | 58483.00 | 114504.00 | - | - | - | 2558.00 | 1249.00 | - | - | 1404.00 | ||
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ | 380267.00 | 815381.00 | 1099251.00 | 862443.00 | 1416233.00 | 1243284.00 | 1029846.00 | 772654.00 | 1687121.00 | 2931498.00 | 1949476.00 | 2473536.00 | 1060942.00 | 1158515.00 | 1171807.00 | 1505874.00 | 1537381.00 | 572856.00 | 2289088.00 | 1914819.00 | 1105294.00 | 2822020.00 | 756738.00 | 2324289.00 | 1772860.00 | 1020940.00 | 358648.00 | 2151694.00 | 736279.00 | 1081140.00 | 484876.00 | 1333499.00 | ||
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ | 1269178.00 | 2486320.00 | 3196590.00 | 2604221.00 | 3952743.00 | 3600672.00 | 3050276.00 | 2415298.00 | 4629138.00 | 7055951.00 | 5236851.00 | 6249908.00 | 3163014.00 | 3425955.00 | 3488745.00 | 4228346.00 | 4321490.00 | 1870097.00 | 5905036.00 | 5132135.00 | 3306417.00 | 6822000.00 | 2380873.00 | 5913869.00 | 4822142.00 | 2955743.00 | 1238196.00 | 5402341.00 | 2340295.00 | 3283990.00 | 1628500.00 | 3966757.00 | ||
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ | - | - | - | - | - | - | 2760.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 1387.00 | ||
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ | 23082.00 | 37881.00 | 30225.00 | 26852.00 | 23502.00 | 15393.00 | 15980.00 | 18080.00 | 18905.00 | 45899.00 | 30743.00 | 28526.00 | 19656.00 | 25187.00 | 15693.00 | 23773.00 | 16975.00 | 5084.00 | 31845.00 | 31812.00 | 19496.00 | 39298.00 | 11332.00 | 35030.00 | 30619.00 | 13786.00 | 6676.00 | 39510.00 | 24027.00 | 22288.00 | 17882.00 | 17516.00 | ||
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ | 35102.00 | 66950.00 | 56196.00 | 43972.00 | 37896.00 | - | 23506.00 | 28788.00 | 32220.00 | 93826.00 | 60581.00 | 52822.00 | 27775.00 | 41879.00 | - | 43254.00 | 29903.00 | 10582.00 | 58765.00 | 61492.00 | 30224.00 | 72498.00 | 16364.00 | 72221.00 | 55024.00 | 29996.00 | - | 81283.00 | 42367.00 | 29119.00 | 28760.00 | 33923.00 | ||
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ | 41515.00 | 54454.00 | 34322.00 | 48195.00 | - | - | - | - | - | - | - | 41122.00 | - | - | 40781.00 | 37043.00 | 37992.00 | - | 43474.00 | - | - | 32769.00 | - | - | 36222.00 | - | - | - | 44953.00 | - | 47446.00 | 38139.00 | ||
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ | 93125.00 | 102591.00 | 31820.00 | 98168.00 | 69279.00 | 63754.00 | 75026.00 | 65735.00 | 60018.00 | 79551.00 | 59637.00 | 63137.00 | 62337.00 | 64404.00 | 59759.00 | 63069.00 | 47994.00 | 53185.00 | 70585.00 | 72463.00 | 64078.00 | 70898.00 | 69904.00 | 66033.00 | 61711.00 | 97972.00 | 62227.00 | 104237.00 | 102211.00 | 83982.00 | 97291.00 | 69499.00 | ||
1-METHYLNICOTINAMIDE (CAS# ); M+ | - | - | - | - | - | 2128.00 | - | 4263.00 | - | - | - | - | - | - | - | - | - | 2440.00 | - | - | 1997.00 | - | - | - | - | - | 4937.00 | 1700.00 | 1105.00 | - | - | - | ||
1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ | - | 8043.00 | - | - | - | - | - | - | 6236.00 | 10972.00 | - | - | - | - | - | - | - | - | 7485.00 | 15426.00 | - | - | - | 10291.00 | - | - | 26494.00 | 17872.00 | 26132.00 | - | 14449.00 | - | ||
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ | 1556220.00 | 1542525.00 | 759426.00 | 2120954.00 | 1696790.00 | 1459027.00 | 1762947.00 | 1385723.00 | 1494303.00 | 1675710.00 | 1246163.00 | 1471851.00 | 1493603.00 | 1652131.00 | 1578996.00 | 1409950.00 | 1094681.00 | 952550.00 | 1656306.00 | 1257029.00 | 1409228.00 | 1194953.00 | 1662465.00 | 1282492.00 | 1422503.00 | 1616503.00 | 947976.00 | 1492059.00 | 1586821.00 | 1629607.00 | 1327953.00 | 1187095.00 | ||
1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ | 15512.00 | 4763.00 | 5758.00 | 21180.00 | 17121.00 | - | 17563.00 | - | - | 17628.00 | 2345.00 | - | - | - | - | - | - | - | 14279.00 | - | - | - | 13126.00 | 2108.00 | - | - | - | 13783.00 | - | 13112.00 | 5875.00 | - | ||
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ | 122695.00 | 190577.00 | 124153.00 | 213995.00 | 62348.00 | 35931.00 | 92269.00 | 37937.00 | 120401.00 | 162722.00 | 121327.00 | 267101.00 | 98602.00 | 81383.00 | 54721.00 | 69051.00 | 69434.00 | 21585.00 | 101151.00 | 75656.00 | 60860.00 | 94456.00 | 25243.00 | 76844.00 | 127286.00 | 759244.00 | 34251.00 | 795496.00 | 142071.00 | 425143.00 | 138626.00 | 1885602.00 | ||
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ | - | - | 2159.00 | - | - | 4156.00 | - | - | - | - | - | - | - | 2382.00 | - | - | 1401.00 | - | 6848.00 | 9874.00 | - | - | - | 3904.00 | - | - | - | 9607.00 | - | - | 7361.00 | - | ||
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ | - | - | 23526.00 | 18394.00 | 56628.00 | 45102.00 | 62899.00 | - | 82677.00 | 81590.00 | 56470.00 | 77047.00 | 39337.00 | - | - | 55998.00 | - | 7929.00 | 77933.00 | 86193.00 | 45076.00 | 35143.00 | 33145.00 | 35174.00 | 80498.00 | 61064.00 | - | 81535.00 | 119381.00 | 13768.00 | 95338.00 | 49661.00 | ||
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ | - | 15397.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ | 70868.00 | 43304.00 | 25074.00 | - | 51891.00 | - | 49606.00 | 51528.00 | - | 28574.00 | 18422.00 | 34708.00 | 23369.00 | 38529.00 | 49810.00 | 31831.00 | - | 18647.00 | - | 30583.00 | 33835.00 | - | - | 10002.00 | - | - | - | - | 25049.00 | 39014.00 | 28344.00 | 38545.00 | ||
2^-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ | 14079.00 | 8720.00 | 7026.00 | 4105.00 | 8129.00 | 6206.00 | 3492.00 | 10991.00 | - | 11452.00 | 6669.00 | 13504.00 | 16997.00 | 9015.00 | 8469.00 | 11545.00 | 9285.00 | 7975.00 | 12415.00 | 6899.00 | 4733.00 | 3284.00 | 6490.00 | 7203.00 | 4518.00 | 9909.00 | - | 13873.00 | 3823.00 | 11409.00 | 6863.00 | 7734.00 | ||
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ | - | 3415.00 | - | - | - | - | - | - | - | - | - | 4771.00 | - | - | - | - | 7016.00 | - | - | - | 3837.00 | 6612.00 | 1661.00 | 11962.00 | - | 18023.00 | - | - | - | - | - | - | ||
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ | - | - | - | - | - | - | - | 2027.00 | - | - | - | 4087.00 | - | 4311.00 | - | 6969.00 | - | - | - | - | - | - | 4383.00 | 5003.00 | - | - | 7087.00 | - | - | - | - | 7840.00 | ||
2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+ | - | 1207.00 | - | - | - | - | - | - | - | - | 2912.00 | - | 1655.00 | - | - | 2288.00 | - | - | 2234.00 | 1561.00 | - | 1584.00 | - | 2071.00 | - | - | - | - | - | - | 1499.00 | - | ||
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ | - | 2505.00 | - | 2794.00 | 4027.00 | - | 4003.00 | 1931.00 | 2629.00 | 5492.00 | 1910.00 | 4425.00 | - | 2912.00 | - | 2705.00 | 1938.00 | - | 3085.00 | 2214.00 | 2040.00 | 2484.00 | 3713.00 | 2909.00 | 2301.00 | 3124.00 | - | 3912.00 | - | 3930.00 | - | - | ||
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] | 5085.00 | 23589.00 | 7640.00 | - | - | 7382.00 | - | - | - | 12332.00 | 9330.00 | - | - | - | - | - | - | - | 17439.00 | - | 8358.00 | - | - | 20104.00 | 11271.00 | 26754.00 | 11969.00 | - | 17085.00 | - | 13115.00 | - | ||
3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 1183.00 | - | - | - | - | - | 2589.00 | - | 2884.00 | 6181.00 | - | - | - | - | - | - | - | - | ||
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] | 2622.00 | - | - | 1248.00 | - | 3033.00 | - | - | - | - | - | - | 3525.00 | 3056.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 8697.00 | - | 4455.00 | - | ||
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ | - | - | - | - | - | - | 1158.00 | - | - | - | - | - | - | - | - | - | - | - | - | 1270.00 | - | - | - | - | - | - | - | - | - | - | - | - | ||
3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ | 1356.00 | - | 1692.00 | - | - | - | - | - | 1720.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | 1395.00 | - | 2695.00 | - | 6946.00 | 10526.00 | 5613.00 | - | 4263.00 | - | ||
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] | 7638.00 | 33282.00 | 5023.00 | - | 8407.00 | 10058.00 | 6193.00 | - | 27288.00 | 32281.00 | 35477.00 | 2192.00 | 13383.00 | - | 9359.00 | - | 11048.00 | 12963.00 | 13150.00 | 20753.00 | 11132.00 | 9827.00 | 303769.00 | 8518.00 | 16533.00 | 21828.00 | 18253.00 | 30831.00 | 23903.00 | 20854.00 | 17857.00 | 26174.00 | ||
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ | 21574.00 | - | - | - | - | - | 16183.00 | - | - | 15805.00 | - | - | - | - | - | - | - | - | - | - | - | 1038.00 | - | 1342.00 | - | - | - | - | - | - | - | - | ||
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+ | - | - | - | 1668.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 2886.00 | 1994.00 | - | - | - | 2165.00 | 1644.00 | 1211.00 | - | 1894.00 | 2630.00 | - | ||
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ | 22010.00 | 29889.00 | 8132.00 | 35337.00 | 18772.00 | 27237.00 | 15677.00 | 29497.00 | 14312.00 | 22616.00 | 20515.00 | 27686.00 | 18771.00 | 18072.00 | 18069.00 | 25846.00 | 12546.00 | 12479.00 | 14367.00 | 21952.00 | 17967.00 | 11946.00 | 20351.00 | 11606.00 | 15869.00 | 30098.00 | - | 23934.00 | 21584.00 | 22894.00 | 17584.00 | 20605.00 | ||
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ | 1652.00 | - | - | - | 1658.00 | 1527.00 | - | 2934.00 | - | - | - | - | 2083.00 | 3749.00 | - | 2909.00 | - | - | - | 2402.00 | - | 1820.00 | - | - | - | 6043.00 | 1462.00 | - | 2555.00 | 2254.00 | - | - | ||
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ | 36599.00 | - | - | 54993.00 | - | 29945.00 | - | 29195.00 | 27520.00 | 46226.00 | 33942.00 | - | 30813.00 | - | - | 41712.00 | 38118.00 | - | 57028.00 | 37294.00 | - | 39320.00 | 33870.00 | 65571.00 | 36864.00 | 101685.00 | 39597.00 | 83177.00 | - | 49727.00 | - | - | ||
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+ | - | - | - | - | - | 17019.00 | - | - | - | - | 68491.00 | 89573.00 | - | - | 87357.00 | 13400.00 | 55868.00 | - | - | - | - | - | - | 145117.00 | - | - | - | - | - | - | 54648.00 | - | ||
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ | - | - | - | - | - | 4535.00 | - | - | - | - | 15667.00 | 19449.00 | - | - | 16722.00 | - | 11672.00 | - | - | - | - | - | - | 29808.00 | - | - | - | - | - | - | 14453.00 | - | ||
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H... | 27284.00 | 28520.00 | 16492.00 | 27557.00 | 44421.00 | - | 32283.00 | - | - | 66055.00 | - | - | 31409.00 | 42818.00 | 44107.00 | 50075.00 | 28110.00 | 49485.00 | 47968.00 | 33299.00 | 44503.00 | 13438.00 | 46915.00 | 13595.00 | 30883.00 | 31113.00 | 48385.00 | - | 75968.00 | 34087.00 | 45934.00 | 52316.00 | ||
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ | 2481.00 | 563175.00 | 8651.00 | - | 5693.00 | 614648.00 | 25226.00 | - | - | - | - | - | 41519.00 | 513821.00 | - | 614024.00 | - | 40428.00 | - | 36131.00 | - | 495978.00 | 5370.00 | 497048.00 | - | - | - | 37614.00 | 6376.00 | - | 577547.00 | - | ||
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | 5666.00 | 1245.00 | 14064.00 | - | - | - | - | - | - | - | - | - | 7035.00 | 11200.00 | 5864.00 | - | - | - | - | ||
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ | - | - | 4537.00 | 24835.00 | 31421.00 | - | 59555.00 | - | 24142.00 | - | 22128.00 | - | - | - | - | - | - | 17357.00 | - | - | - | - | - | - | - | - | - | - | 170217.00 | 23337.00 | 165956.00 | - | ||
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ | 6085.00 | - | 2635.00 | 6512.00 | - | - | - | - | 4680.00 | 4408.00 | 7352.00 | 15759.00 | - | 6789.00 | 10810.00 | - | 12207.00 | - | - | 5409.00 | 4324.00 | - | - | - | - | 5890.00 | - | - | - | - | 6058.00 | - | ||
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] | 355753.00 | 438981.00 | 396759.00 | 388003.00 | 461649.00 | 318586.00 | 337944.00 | 249305.00 | 447016.00 | 549065.00 | 472024.00 | 548495.00 | 372698.00 | 398005.00 | 299130.00 | 447366.00 | 339133.00 | 172436.00 | 407791.00 | 527896.00 | 501764.00 | 418071.00 | 306417.00 | 389422.00 | 425012.00 | 300180.00 | 193111.00 | 397903.00 | 376160.00 | 258170.00 | 376860.00 | 341595.00 | ||
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ | 2481.00 | 563175.00 | 8651.00 | - | 5693.00 | 614648.00 | 25226.00 | - | - | - | - | - | 41519.00 | 513821.00 | - | 614024.00 | - | 40428.00 | - | 36131.00 | - | 495978.00 | 5370.00 | 497048.00 | - | - | - | 37614.00 | 6376.00 | - | 577547.00 | - | ||
5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 2154.00 | - | - | - | - | - | ||
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ | 186043.00 | 4095027.00 | 202335.00 | 4800562.00 | 4977866.00 | 5087524.00 | 5522263.00 | 4666650.00 | 392884.00 | 6506443.00 | 180117.00 | 6618337.00 | 175367.00 | 5244457.00 | 6581340.00 | 5463934.00 | 158065.00 | 4258099.00 | 5352374.00 | 4457586.00 | 115906.00 | 5689808.00 | 193539.00 | 6174940.00 | 56160.00 | 114215.00 | 3255866.00 | 4837299.00 | 5857672.00 | 184137.00 | 196789.00 | 4627460.00 | ||
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ | - | 2698.00 | - | 1074.00 | - | - | - | - | - | - | 1019.00 | - | - | - | 1261.00 | - | - | - | - | - | - | - | - | - | - | 4127.00 | - | - | - | - | - | - | ||
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+ | - | - | - | - | - | - | - | - | 1147045.00 | - | 153915.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ | - | - | - | - | - | - | - | - | 534661.00 | - | 84369.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ | 14505.00 | 10837.00 | 6549.00 | 16407.00 | 13437.00 | 14646.00 | 13338.00 | 12048.00 | 8913.00 | 17104.00 | 15441.00 | 10821.00 | 13918.00 | 13243.00 | 14612.00 | 13960.00 | 13438.00 | 4636.00 | 19049.00 | 18469.00 | 11970.00 | 14230.00 | 14896.00 | 12981.00 | 18899.00 | 24673.00 | 6301.00 | 24115.00 | 13343.00 | 12683.00 | 8163.00 | 15478.00 | ||
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ | 579620.00 | 594643.00 | 722281.00 | 646168.00 | 593496.00 | 664798.00 | 735588.00 | 713070.00 | 522494.00 | 571705.00 | 639848.00 | 592545.00 | 680986.00 | 573667.00 | 717281.00 | 551531.00 | 537588.00 | 723496.00 | 625031.00 | 721018.00 | 592952.00 | 946116.00 | 531555.00 | 891990.00 | 519678.00 | 792987.00 | 662519.00 | 884448.00 | 688377.00 | 734256.00 | 752286.00 | 651067.00 | ||
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ | - | - | - | - | - | - | - | - | - | 5848.00 | 3850.00 | - | - | 2984.00 | 1042.00 | - | 2957.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ | 1652.00 | - | - | - | 1658.00 | 1527.00 | - | 2934.00 | - | - | - | - | 2083.00 | 3749.00 | - | 2909.00 | - | - | - | 2402.00 | - | 1820.00 | - | - | - | 6043.00 | 1462.00 | - | 2555.00 | 2254.00 | - | - | ||
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ | - | - | - | - | - | 2158252.00 | - | - | 5287.00 | 7254.00 | 6228839.00 | 5598348.00 | 8272.00 | 3348.00 | 6367880.00 | 2531518.00 | 3474284.00 | - | 77822.00 | - | - | - | - | 6421482.00 | 3065.00 | - | 8945.00 | - | - | 2176.00 | 4510634.00 | - | ||
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ | 2954.00 | - | - | - | 4655.00 | 888521.00 | 2631.00 | 2371.00 | 2581.00 | 2856.00 | 2339668.00 | 2100167.00 | 3781.00 | - | 2333313.00 | 1054525.00 | 1328040.00 | - | 27921.00 | 2618.00 | - | 1314.00 | 3981.00 | 2217625.00 | - | 11873.00 | - | 13046.00 | - | 7681.00 | 1631693.00 | 14137.00 | ||
ACETOACETATE (CAS# 541-50-4); (M+H)+ | 1732.00 | - | - | - | - | - | - | 2763.00 | - | 3113.00 | - | 1898.00 | - | - | - | 3536.00 | 3326.00 | 2798.00 | - | - | 4904.00 | - | - | 2294.00 | 3029.00 | - | - | - | - | - | - | - | ||
ACETYLCHOLINE (CAS# 51-84-3); M+ | - | - | - | - | - | - | - | - | - | - | - | - | 2713.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ | 10425.00 | 13204.00 | 12580.00 | - | 7916.00 | - | - | 12942.00 | 104071.00 | 13716.00 | 10321.00 | 10265.00 | - | 20129.00 | 8469.00 | 16387.00 | 13855.00 | 51404.00 | 31710.00 | - | - | - | 6570.00 | 15140.00 | - | 13663.00 | - | 27670.00 | - | 54710.00 | 15967.00 | 11987.00 | ||
ADENOSINE (CAS# 58-61-7); (M+H)+ | 14079.00 | 8720.00 | 5765.00 | 4105.00 | 8129.00 | 6206.00 | 3492.00 | 10991.00 | - | 11452.00 | 6669.00 | 13504.00 | 16997.00 | 9015.00 | 8469.00 | 11545.00 | 9285.00 | 7975.00 | 12415.00 | 6899.00 | 4733.00 | 3284.00 | 6490.00 | 7203.00 | 4518.00 | 9909.00 | - | 13873.00 | 3253.00 | 11409.00 | 6863.00 | 7734.00 | ||
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 18531.00 | - | 7482.00 | - | - | - | - | ||
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ | - | - | - | 11193.00 | 12096.00 | 11661.00 | - | 7151.00 | 12592.00 | 18442.00 | 9796.00 | 3814.00 | - | - | 11331.00 | - | 18497.00 | 9583.00 | 20536.00 | - | 16796.00 | 17655.00 | - | 17157.00 | 17019.00 | 19565.00 | 3233.00 | 3110.00 | 21285.00 | - | 22031.00 | 19273.00 | ||
ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ | 48378.00 | 44434.00 | 42861.00 | 47558.00 | 35493.00 | 59124.00 | 72659.00 | - | 1306.00 | 30585.00 | 60207.00 | 27600.00 | 54493.00 | 43828.00 | 42706.00 | 39500.00 | 45871.00 | - | 38357.00 | 66399.00 | 35271.00 | 50328.00 | 34583.00 | 46491.00 | 47759.00 | 69619.00 | 2200.00 | 43155.00 | 68307.00 | 20679.00 | 93520.00 | 62136.00 | ||
AZELAIC ACID (CAS# 123-99-9); (M+NA)+ | 12359.00 | 15650.00 | 9490.00 | 16789.00 | 4629.00 | 19687.00 | 20177.00 | 18428.00 | 17962.00 | 16249.00 | 9697.00 | 21016.00 | 11677.00 | 43169.00 | 24600.00 | 16112.00 | - | 8237.00 | 12310.00 | 19568.00 | - | - | 14219.00 | 13025.00 | 15597.00 | 26673.00 | 13651.00 | 17309.00 | 19872.00 | 21911.00 | 11583.00 | 18150.00 | ||
BETA-ALANINE (CAS# 107-95-9); (M+H)+ | - | - | - | 3484.00 | 4157.00 | - | 8101.00 | 4046.00 | 21280.00 | 8610.00 | - | 8752.00 | 20400.00 | 8710.00 | 7913.00 | 9271.00 | 13439.00 | - | 14309.00 | 10506.00 | - | - | - | - | 10102.00 | 33669.00 | 9668.00 | 17225.00 | - | 21041.00 | - | 21238.00 | ||
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA... | - | - | - | 2090.00 | - | 4506.00 | - | - | - | - | - | - | 19084.00 | - | - | 4300.00 | - | 1958.00 | - | 1491.00 | 1846.00 | - | - | - | - | - | - | - | - | - | 8208.00 | - | ||
BETAINE (CAS# 107-43-7); (M+H)+ | 186043.00 | 4095027.00 | 202335.00 | 4735878.00 | 4977866.00 | 50259.00 | 103968.00 | 4666650.00 | 392884.00 | 6506443.00 | 165394.00 | 6618337.00 | 163945.00 | 67954.00 | 53507.00 | 5463934.00 | 145406.00 | 4258436.00 | 5352374.00 | 43702.00 | 115808.00 | 5689900.00 | 193369.00 | 6163172.00 | 50248.00 | 103857.00 | 123395.00 | 81426.00 | 90156.00 | 184137.00 | 196789.00 | 40669.00 | ||
BETAINE (CAS# 107-43-7); (M+NA)+ | 12545.00 | 11678.00 | 16538.00 | 7442.00 | 3916.00 | 7707.00 | 11707.00 | 4753.00 | 10777.00 | 9411.00 | 14256.00 | 8566.00 | - | 6886.00 | 6637.00 | 20776.00 | 8411.00 | 11714.00 | 9968.00 | 6756.00 | 8943.00 | - | 12675.00 | 8848.00 | 10634.00 | 11624.00 | 6690.00 | 10202.00 | 7664.00 | 10433.00 | 12777.00 | 2977.00 | ||
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ | 2545.00 | 3855.00 | 2230.00 | 2658.00 | 2430.00 | 2035.00 | 1418.00 | 2781.00 | 3557.00 | 10154.00 | 5632.00 | 2528.00 | 9199.00 | 6452.00 | 1528.00 | 5118.00 | 2075.00 | - | 7555.00 | 3535.00 | 1354.00 | - | 2305.00 | 4450.00 | - | 4828.00 | 3184.00 | 9540.00 | - | 5059.00 | 4764.00 | 2981.00 | ||
BILIVERDIN (CAS# 114-25-0); (M+H)+ | 15020.00 | 21212.00 | 2462.00 | 22947.00 | 9645.00 | 14862.00 | 16407.00 | 28510.00 | 11767.00 | 11354.00 | 6137.00 | 13929.00 | 17797.00 | 12124.00 | 15330.00 | 12238.00 | 5862.00 | 6540.00 | 12077.00 | 10631.00 | 20310.00 | 7585.00 | 15844.00 | 24277.00 | 25171.00 | 33590.00 | 39799.00 | 12181.00 | 29091.00 | 14261.00 | 15405.00 | 11843.00 | ||
BILIVERDIN (CAS# 114-25-0); (M+NA)+ | - | 3255.00 | - | 2789.00 | - | 2050.00 | 2157.00 | 3074.00 | 1006.00 | - | - | 2054.00 | 2314.00 | 1618.00 | 1828.00 | 1535.00 | - | - | - | - | 2594.00 | - | 1556.00 | 2420.00 | 3541.00 | 3877.00 | 4787.00 | 1377.00 | 3129.00 | 1175.00 | 1973.00 | 1071.00 | ||
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ | 5023.00 | 6167.00 | 4020.00 | 2749.00 | 4351.00 | 2641.00 | 4591.00 | - | 3171.00 | 9029.00 | 3875.00 | 4100.00 | 3084.00 | 3749.00 | - | 3181.00 | 1906.00 | - | 3236.00 | 6664.00 | 4895.00 | 5606.00 | 2019.00 | 5613.00 | 5210.00 | 3727.00 | - | - | 7121.00 | 3163.00 | 5477.00 | 2417.00 | ||
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ | 338190.00 | 560490.00 | 127426.00 | 205618.00 | 151209.00 | 82136.00 | 142346.00 | 74604.00 | 112276.00 | 473823.00 | 110078.00 | 209516.00 | 145575.00 | 121731.00 | 178737.00 | 138677.00 | 81525.00 | 65577.00 | 123735.00 | 309808.00 | 254420.00 | 352807.00 | 78547.00 | 343034.00 | 182977.00 | 142572.00 | 90522.00 | 301422.00 | 369247.00 | 145853.00 | 441685.00 | 179692.00 | ||
BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ | 30724.00 | 23610.00 | 17312.00 | 39530.00 | 61519.00 | 54838.00 | 90518.00 | 151756.00 | 62144.00 | 86647.00 | 70887.00 | 66018.00 | 85340.00 | 52649.00 | 536224.00 | 85100.00 | 62919.00 | 96617.00 | 76926.00 | 104614.00 | 341638.00 | 37725.00 | 274191.00 | 66223.00 | 40781.00 | 74453.00 | 50948.00 | 55544.00 | 134602.00 | 66782.00 | 12533.00 | 47236.00 | ||
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)... | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 1025.00 | - | - | 1038.00 | - | 7481.00 | 4425.00 | 7928.00 | - | - | - | - | ||
CAFFEINE (CAS# 58-08-2); (M+H)+ | 394194.00 | 1408583.00 | 199526.00 | 1094952.00 | 6056116.00 | 1730.00 | 5364520.00 | - | 46046.00 | 2110233.00 | - | 197687.00 | - | 42684.00 | 39006.00 | 40984.00 | 486846.00 | 74548.00 | 1700651.00 | 81407.00 | 343558.00 | 5419.00 | 954239.00 | 302903.00 | - | 27628.00 | 80078.00 | 702146.00 | 299720.00 | - | 218691.00 | 50375.00 | ||
CAFFEINE (CAS# 58-08-2); (M+NA)+ | - | - | - | 1544.00 | 16955.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 2990.00 | - | - | - | - | - | - | - | - | - | ||
CARNITINE (CAS# 541-15-1); (M+H)+ | 1836265.00 | 4915166.00 | 2329654.00 | 4386433.00 | 1273471.00 | 2186374.00 | 1218495.00 | 1372653.00 | 1946256.00 | 1516993.00 | 2551638.00 | 2240168.00 | 1349814.00 | 1620048.00 | 856754.00 | - | 387670.00 | 1844676.00 | - | 1376094.00 | 1143024.00 | 1468109.00 | 1597820.00 | 3692053.00 | 1140544.00 | 788906.00 | 1057723.00 | 1045041.00 | 720699.00 | 1428372.00 | 1089827.00 | 1668291.00 | ||
CARNOSINE (CAS# 305-84-0); (M+H)+ | - | - | - | - | - | - | 21461.00 | - | - | - | - | - | 11928.00 | 17913.00 | - | - | - | - | - | 26691.00 | 19381.00 | - | - | - | - | - | - | - | - | 12530.00 | - | - | ||
CARNOSINE (CAS# 305-84-0); (M+NA)+ | - | - | 2545.00 | - | - | - | - | - | - | - | - | - | - | - | - | 1782.00 | 2640.00 | - | - | 1172.00 | 2041.00 | - | 1778.00 | - | 1009.00 | - | 2964.00 | 1252.00 | - | - | - | - | ||
CELLOBIOSE (CAS# 528-50-7); (M+NA)+ | 2545.00 | 3855.00 | 2230.00 | 2658.00 | 2430.00 | 2035.00 | 1418.00 | 2781.00 | 3557.00 | 10154.00 | 5632.00 | 2528.00 | 9199.00 | 6452.00 | 1859.00 | 5118.00 | 2075.00 | - | 7117.00 | 3535.00 | 1354.00 | - | 2305.00 | 4450.00 | - | 4828.00 | 3184.00 | 9540.00 | - | 5059.00 | 4764.00 | 2981.00 | ||
CHOLATE (CAS# 81-25-4); (M+NA)+ | - | 1843.00 | 24837.00 | - | 5672.00 | - | - | 5167.00 | - | 13466.00 | 110560.00 | 12978.00 | 33247.00 | 4303.00 | 156816.00 | - | 2940.00 | - | 139938.00 | - | - | 2062.00 | 98383.00 | - | - | - | - | 8315.00 | 2605.00 | 11065.00 | 2443.00 | 7310.00 | ||
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] | 355753.00 | 438981.00 | 396759.00 | 388092.00 | 461649.00 | 318586.00 | 337632.00 | 249305.00 | 447016.00 | 549065.00 | 472024.00 | 548495.00 | 372698.00 | 398005.00 | 299130.00 | 447366.00 | 339133.00 | 172436.00 | 407354.00 | 525220.00 | 501764.00 | 418071.00 | 306417.00 | 389422.00 | 421493.00 | 300180.00 | 193111.00 | 397903.00 | 376160.00 | 258170.00 | 376860.00 | 341595.00 | ||
CHOLINE (CAS# 62-49-7); M+ | 12150.00 | 37068.00 | 5838.00 | 12086.00 | 8925.00 | 9480.00 | 9007.00 | 10106.00 | 6934.00 | 7462.00 | 8856.00 | 21834.00 | 7041.00 | 9009.00 | 9447.00 | 7769.00 | 4957.00 | - | 9902.00 | 6772.00 | 4224.00 | 17829.00 | 6352.00 | 16430.00 | 7166.00 | 5765.00 | 8164.00 | 14742.00 | 14541.00 | 8501.00 | 22370.00 | 5519.00 | ||
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ | 24043.00 | 14840.00 | 7732.00 | 14804.00 | 13803.00 | 11503.00 | - | 18885.00 | 12352.00 | 19339.00 | 13055.00 | 8572.00 | 8822.00 | 13503.00 | 12383.00 | 1896.00 | 4884.00 | 2955.00 | 13310.00 | 10967.00 | 8924.00 | 17465.00 | 11320.00 | 19404.00 | - | 12164.00 | 7154.00 | 20219.00 | 17846.00 | 15191.00 | 36856.00 | 13237.00 | ||
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ | 18207.00 | 13297.00 | 9898.00 | 15383.00 | 12632.00 | 9707.00 | 12705.00 | 4838.00 | 14065.00 | 15568.00 | 10914.00 | 19352.00 | 12900.00 | 14152.00 | 10820.00 | 13203.00 | 14952.00 | 5129.00 | 17435.00 | 13281.00 | 11873.00 | 9439.00 | 9142.00 | 7630.00 | 16357.00 | 23198.00 | 9968.00 | 8174.00 | 18864.00 | 12061.00 | 16438.00 | 12870.00 | ||
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ | 5552.00 | 5321.00 | - | - | - | - | 4177.00 | - | 5503.00 | - | 2146.00 | - | 3839.00 | - | - | 5097.00 | 3500.00 | - | - | - | 4593.00 | - | 3268.00 | - | - | 9911.00 | - | - | 7881.00 | 3829.00 | - | - | ||
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ | 1336463.00 | 1858906.00 | 778973.00 | 1678909.00 | 1630622.00 | 1609960.00 | 1786019.00 | 1734358.00 | 1825761.00 | 1742676.00 | 1810453.00 | 1834706.00 | 1777399.00 | 1736855.00 | 1795056.00 | 1730372.00 | 1512408.00 | 1203468.00 | 1839652.00 | 1804476.00 | 1677848.00 | 1715118.00 | 1723035.00 | 1679078.00 | 1717308.00 | 1692595.00 | 1064194.00 | 1836891.00 | 1767266.00 | 1837170.00 | 2008896.00 | 1947775.00 | ||
CITRATE (CAS# 77-92-9); (M+NA)+ | 150945.00 | 140921.00 | 89378.00 | 182386.00 | 203949.00 | 186795.00 | 219190.00 | 195403.00 | 151950.00 | 166051.00 | 282417.00 | 237737.00 | 176661.00 | 151951.00 | 166626.00 | 148169.00 | 298361.00 | 149729.00 | 279788.00 | 335829.00 | 108299.00 | 180908.00 | 189087.00 | 133489.00 | 128926.00 | 436307.00 | 208799.00 | 213346.00 | 321382.00 | 211586.00 | 334468.00 | 151294.00 | ||
CITRULLINE (CAS# 372-75-8); (M+H)+ | - | - | - | 9181.00 | - | 11629.00 | - | 5125.00 | - | - | 10437.00 | 6063.00 | 3805.00 | - | - | - | 4399.00 | - | 5649.00 | - | - | 8122.00 | - | 10872.00 | - | 4633.00 | - | - | - | 3205.00 | 4172.00 | - | ||
CITRULLINE (CAS# 372-75-8); (M+NA)+ | - | - | - | - | - | - | 2646.00 | 1408.00 | - | - | 6518.00 | - | - | 1236.00 | - | - | - | - | - | - | - | 3491.00 | 1077.00 | - | - | 7194.00 | - | - | - | 1010.00 | 4713.00 | 2871.00 | ||
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ | 1984.00 | 3530.00 | - | 1884.00 | 3186.00 | 3234.00 | 5225.00 | - | - | - | 2332.00 | 2127.00 | 3255.00 | - | 2484.00 | - | 1248.00 | - | 3583.00 | - | 3417.00 | - | 3104.00 | - | 3920.00 | 1089.00 | - | - | 5108.00 | 1839.00 | 7693.00 | - | ||
CORTISOL (CAS# 50-23-7); (M+H)+ | 26814.00 | 27532.00 | 13176.00 | 21075.00 | 19588.00 | 27339.00 | 27430.00 | 24250.00 | 14546.00 | 8899.00 | 25505.00 | 21584.00 | 31183.00 | 3885.00 | 22012.00 | 18772.00 | 23762.00 | 10781.00 | 60125.00 | 19663.00 | 19619.00 | 25825.00 | 27173.00 | 31672.00 | 29606.00 | 50355.00 | 17939.00 | 27383.00 | 31774.00 | 36462.00 | 35347.00 | 23664.00 | ||
CORTISOL (CAS# 50-23-7); (M+NA)+ | 107930.00 | 110344.00 | 55479.00 | 83729.00 | 78696.00 | 114446.00 | 117708.00 | 102226.00 | 59278.00 | 36305.00 | 104878.00 | 86346.00 | 125884.00 | 54613.00 | 100368.00 | 78761.00 | 96916.00 | 49736.00 | 238835.00 | 77274.00 | 82789.00 | 109686.00 | 119098.00 | 130348.00 | 121990.00 | 203889.00 | 77287.00 | 115113.00 | 133309.00 | 157286.00 | 148686.00 | 109368.00 | ||
CORTISONE (CAS# 53-06-5); (M+H)+ | 3619.00 | 2783.00 | 1789.00 | 3053.00 | 3314.00 | 5251.00 | 3914.00 | 6154.00 | 2457.00 | 2809.00 | 3921.00 | 5298.00 | 4651.00 | - | 4901.00 | 4266.00 | 4232.00 | 1895.00 | 7161.00 | 4750.00 | 2686.00 | 4590.00 | 4126.00 | 4847.00 | 4304.00 | 5552.00 | 1355.00 | 5958.00 | 4168.00 | 6290.00 | 3453.00 | 5462.00 | ||
CORTISONE (CAS# 53-06-5); (M+NA)+ | 7943.00 | 5616.00 | 3770.00 | 6695.00 | 7536.00 | 11884.00 | 7634.00 | 11876.00 | 6095.00 | 4497.00 | 8594.00 | 9858.00 | 10009.00 | 10761.00 | 8776.00 | 8741.00 | 10061.00 | 3956.00 | 16250.00 | 9460.00 | 6060.00 | 8431.00 | 6688.00 | 9065.00 | 11406.00 | 13205.00 | 6130.00 | 12151.00 | 10198.00 | 13296.00 | 10594.00 | 12255.00 | ||
(-)-COTININE (CAS# 486-56-6); (M+H)+ | - | - | - | 286354.00 | - | - | - | 590970.00 | 285702.00 | - | 847844.00 | - | - | 270132.00 | - | 153884.00 | - | 365639.00 | 130658.00 | 580650.00 | - | - | - | - | 681443.00 | - | 550324.00 | 117259.00 | - | - | - | - | ||
CREATININE (CAS# 60-27-5); (M+H)+ | - | - | - | - | - | 28792.00 | 18223.00 | 21405.00 | 22327.00 | - | - | - | 27886.00 | 28712.00 | 9903.00 | - | - | - | 33549.00 | 22598.00 | - | - | - | - | - | - | 26686.00 | 25486.00 | 7235.00 | 27899.00 | 31483.00 | 8757.00 | ||
CREATININE (CAS# 60-27-5); (M+NA)+ | - | - | - | - | - | 12758.00 | - | - | 15557.00 | - | 14485.00 | - | 14341.00 | 11389.00 | - | - | - | - | - | 4959.00 | - | - | - | - | - | 18242.00 | - | - | - | - | - | 11866.00 | ||
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ | - | - | - | - | - | - | - | - | - | 2771.00 | - | - | - | - | - | - | 5459.00 | 9169.00 | - | - | - | - | - | 1197.00 | 6637.00 | - | 1593.00 | - | - | - | - | - | ||
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ | - | - | - | - | - | 1584.00 | - | - | - | - | - | - | - | - | - | - | - | - | 2310.00 | - | 1312.00 | - | - | - | - | - | - | - | - | 1723.00 | 1913.00 | - | ||
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] | 4088.00 | 2577.00 | - | 1320.00 | 5494.00 | - | - | - | - | - | 17506.00 | - | 2717.00 | 3133.00 | 1317.00 | - | - | - | 1523.00 | - | - | - | 12495.00 | - | - | 10587.00 | - | - | - | - | - | - | ||
CYSTINE (CAS# 56-89-3); (M+H)+ | 3917.00 | 8202.00 | - | 15190.00 | - | - | - | 3012.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 14511.00 | - | - | - | 18132.00 | - | ||
CYSTINE (CAS# 56-89-3); (M+NA)+ | - | - | - | - | 2035.00 | - | - | - | - | - | 2018.00 | - | 1209.00 | 1127.00 | - | - | - | - | 8984.00 | - | 2006.00 | 2307.00 | - | 10688.00 | 1093.00 | - | - | 4289.00 | 2849.00 | - | 2463.00 | - | ||
DEBRISOQUIN (CAS# 581-88-4); (M+H)+ | 3773.00 | 1912.00 | - | 2844.00 | 3091.00 | 2410.00 | 3424.00 | 2746.00 | 2824.00 | 2312.00 | 3181.00 | 2646.00 | 2366.00 | 2551.00 | 2107.00 | 2979.00 | 2820.00 | 1094.00 | 3714.00 | 3407.00 | 1926.00 | - | 2655.00 | - | 2824.00 | - | 2171.00 | 2417.00 | 2694.00 | 1506.00 | 1923.00 | 2150.00 | ||
DECANOATE (CAS# 334-48-5); (2M+NA)+ | - | 8537.00 | - | 4990.00 | 7662.00 | - | - | - | - | - | 4804.00 | - | 10744.00 | 7099.00 | 4014.00 | - | - | 3218.00 | 3510.00 | 5987.00 | - | 5462.00 | - | 4056.00 | 4545.00 | 4114.00 | - | 11013.00 | - | 5931.00 | - | 17383.00 | ||
DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ | 5078.00 | - | 19958.00 | 16696.00 | 39570.00 | 62690.00 | 63053.00 | 53653.00 | 46365.00 | 78499.00 | 31204.00 | 59752.00 | 46566.00 | 45019.00 | 48035.00 | 99434.00 | 72257.00 | 26850.00 | 76920.00 | 67389.00 | 52344.00 | 22897.00 | 45380.00 | 61485.00 | 105498.00 | 138960.00 | 25555.00 | 24095.00 | 12453.00 | 45927.00 | - | 34759.00 | ||
DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+ | 15980.00 | 7736.00 | 12972.00 | 17188.00 | 18762.00 | 51689.00 | 39638.00 | 35355.00 | 24532.00 | 30655.00 | 23395.00 | 29132.00 | 33765.00 | 30061.00 | 33797.00 | 73347.00 | 32025.00 | 25942.00 | 32004.00 | 39511.00 | 34713.00 | 8367.00 | 31426.00 | 20045.00 | 35974.00 | 57311.00 | 15107.00 | 13001.00 | 33337.00 | 21784.00 | 16233.00 | 20680.00 | ||
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ | 19999.00 | - | 29995.00 | 18428.00 | 68487.00 | 47976.00 | 28360.00 | 21735.00 | 32624.00 | 2670.00 | 42822.00 | - | 34092.00 | 27503.00 | 4049.00 | - | 24402.00 | - | 69051.00 | - | - | 31324.00 | 95943.00 | 19903.00 | 27422.00 | 3190.00 | 47702.00 | 45860.00 | - | 84118.00 | 20795.00 | 58708.00 | ||
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] | 1521.00 | 40143.00 | 3306.00 | 21273.00 | 11144.00 | - | 1186.00 | - | - | 8617.00 | - | 6473.00 | - | - | - | - | - | - | - | - | 10312.00 | 6772.00 | 10277.00 | 2255.00 | 1024.00 | - | - | 1179.00 | 1925.00 | - | 1199.00 | - | ||
DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 69419.00 | - | 60483.00 | - | - | - | - | - | - | - | - | ||
DODECENOYLCARNITINE (*) (CAS# 000-00-0); M+ | 10113.00 | 4272.00 | 9105.00 | 2346.00 | 8858.00 | 4547.00 | 13753.00 | 4603.00 | 6474.00 | 4304.00 | 5411.00 | 16378.00 | 6755.00 | 5146.00 | 4732.00 | 12857.00 | - | 3590.00 | 4355.00 | 6139.00 | 6588.00 | 1484.00 | 5167.00 | 8646.00 | 17577.00 | 12335.00 | 3139.00 | 1672.00 | 3761.00 | 3423.00 | 1565.00 | 2352.00 | ||
DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+ | 10113.00 | 4272.00 | 9105.00 | 2346.00 | 8858.00 | 4547.00 | 13807.00 | 9861.00 | 6474.00 | 12719.00 | 11917.00 | 11247.00 | 6755.00 | 7435.00 | 4732.00 | 12857.00 | - | 4430.00 | - | 6139.00 | 6588.00 | 1484.00 | 9013.00 | 8646.00 | 17577.00 | 7595.00 | 3139.00 | 10723.00 | 3761.00 | 3423.00 | 1565.00 | 3151.00 | ||
D-ORNITHINE (CAS# 348-66-3); (M+H)+ | 7486.00 | 7698.00 | 9588.00 | 8477.00 | 10535.00 | 9043.00 | 10775.00 | 8347.00 | 16012.00 | 9646.00 | 11716.00 | 10745.00 | 8791.00 | 11821.00 | 13186.00 | 8618.00 | 9009.00 | 11830.00 | 14890.00 | 12554.00 | 8766.00 | 16608.00 | 11797.00 | 22072.00 | 11160.00 | 11913.00 | 10901.00 | 13180.00 | 12656.00 | 12318.00 | 12910.00 | 9845.00 | ||
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] | 2545.00 | - | 2230.00 | 2658.00 | 2430.00 | 2035.00 | 1033.00 | 2781.00 | - | 10154.00 | 5632.00 | - | 9199.00 | 6452.00 | - | 4516.00 | 1268.00 | - | 6623.00 | - | - | - | 1616.00 | - | - | - | 3184.00 | - | - | - | - | 2981.00 | ||
EDTA (CAS# 60-00-4); (M+H)+ | 30200000.00 | 61400000.00 | 24700000.00 | 64200000.00 | 62500000.00 | 66900000.00 | 62100000.00 | 63500000.00 | 64600000.00 | 31900000.00 | 30900000.00 | 32700000.00 | 67600000.00 | 31200000.00 | 30400000.00 | 32400000.00 | - | 68100000.00 | 30900000.00 | 61900000.00 | 69100000.00 | 28100000.00 | 76200000.00 | 31000000.00 | 76000000.00 | 57800000.00 | 70400000.00 | 27200000.00 | 65500000.00 | 30300000.00 | 54300000.00 | 30800000.00 | ||
EDTA (CAS# 60-00-4); (M+NA)+ | - | 1103204.00 | 3204360.00 | - | - | 2099433.00 | 2240658.00 | 2020126.00 | - | 3890667.00 | 1787325.00 | - | 3368556.00 | 1983997.00 | 2114289.00 | 2168556.00 | 2884359.00 | 1654919.00 | 1233778.00 | 1890471.00 | 1221866.00 | 1579341.00 | 2270637.00 | 1960513.00 | 2199874.00 | 2143408.00 | 892416.00 | - | 2681740.00 | 1277773.00 | 1698828.00 | 1844701.00 | ||
EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+ | 1968.00 | 1471.00 | 4139.00 | 5281.00 | 5942.00 | 5376.00 | 6482.00 | - | - | 14786.00 | 4930.00 | 15310.00 | 6760.00 | 6381.00 | 7627.00 | 8938.00 | 7274.00 | - | 11300.00 | 9603.00 | 8955.00 | 8839.00 | 4780.00 | 11499.00 | 7569.00 | 6396.00 | - | 5789.00 | 3369.00 | 5481.00 | - | - | ||
ELAIDIC ACID (CAS# 112-79-8); (M+H)+ | 18207.00 | 13297.00 | 9898.00 | 15383.00 | 12632.00 | 9707.00 | 12705.00 | 4838.00 | 14065.00 | 15568.00 | 10914.00 | 19352.00 | 15178.00 | 14152.00 | 10820.00 | 13203.00 | 14952.00 | 5129.00 | 17435.00 | 13281.00 | 11524.00 | 9439.00 | 9142.00 | 7630.00 | 16357.00 | 23198.00 | 9968.00 | 8174.00 | 18738.00 | 12061.00 | 16438.00 | 12870.00 | ||
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ | 21205.00 | 17828.00 | 3860.00 | 12323.00 | 4276.00 | 3612.00 | 5002.00 | 10583.00 | 4679.00 | 14958.00 | 2963.00 | 5850.00 | 13012.00 | 12125.00 | 11977.00 | 12661.00 | 6078.00 | 2103.00 | 18407.00 | 11667.00 | 4798.00 | 3121.00 | 4089.00 | - | 16248.00 | 11024.00 | 3708.00 | 17248.00 | 8168.00 | - | 13744.00 | 4338.00 | ||
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+ | 90392.00 | 86742.00 | 37442.00 | 89022.00 | 84725.00 | 85897.00 | 85967.00 | 83146.00 | 83518.00 | 88530.00 | 85205.00 | 87488.00 | 82876.00 | 80044.00 | - | 78151.00 | 64109.00 | 52902.00 | 82472.00 | 82575.00 | 82318.00 | 79352.00 | 81016.00 | 71651.00 | 76906.00 | 89375.00 | 59793.00 | 86307.00 | 83434.00 | 85925.00 | 80984.00 | 75646.00 | ||
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+ | 1122205.00 | 1085239.00 | 547906.00 | 1106006.00 | 1102525.00 | 1114342.00 | 1102150.00 | 1096934.00 | 1081036.00 | 1133245.00 | 1116889.00 | 1135033.00 | 1082826.00 | 1057926.00 | 1135707.00 | 1052174.00 | 844321.00 | 769343.00 | 1098307.00 | 1114666.00 | 1081283.00 | 987959.00 | 1099272.00 | 999263.00 | 1016257.00 | 1120448.00 | 829843.00 | 1141855.00 | 1086694.00 | 1114458.00 | 1112236.00 | 1066059.00 | ||
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] | - | - | - | - | 5000.00 | - | - | - | - | - | - | - | - | - | - | - | - | 40194.00 | - | 20983.00 | - | - | - | - | 23270.00 | - | 21152.00 | - | - | - | - | - | ||
ESTRONE (CAS# 53-16-7); (M+H)+ | - | - | - | - | 1396.00 | 2806.00 | - | - | 3034.00 | - | - | 2715.00 | 1624.00 | - | 2374.00 | 2081.00 | - | - | 2055.00 | - | 1714.00 | - | 3139.00 | - | 1904.00 | - | - | 2211.00 | 4680.00 | 1604.00 | - | - | ||
ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ | 6562.00 | - | - | - | - | 2584.00 | - | - | - | 6835.00 | - | - | - | - | - | - | 1331.00 | 3053.00 | - | - | - | 2449.00 | - | - | - | - | - | 2971.00 | - | - | - | 2346.00 | ||
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ | 5103.00 | - | 5646.00 | 3512.00 | - | 2287.00 | - | - | - | - | - | 5710.00 | 4088.00 | - | - | 1496.00 | 5059.00 | - | 3679.00 | - | - | - | - | - | 1442.00 | - | - | - | - | - | - | - | ||
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 5198.00 | - | - | 11085.00 | - | - | 4179.00 | 8780.00 | - | 6461.00 | - | 78537.00 | - | - | 4500.00 | ||
FERULATE (CAS# 1135-24-6); (M+H)+ | 1440.00 | - | - | - | - | - | 1092.00 | - | - | - | - | - | 2414.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | 5219.00 | 3394.00 | - | - | 1204.00 | - | ||
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ | - | - | 5325.00 | - | - | - | - | - | - | - | - | - | 7454.00 | 13280.00 | - | - | - | 19517.00 | - | 13170.00 | - | 21202.00 | - | - | 12265.00 | 9463.00 | 10439.00 | 20674.00 | - | 8796.00 | - | 20797.00 | ||
FRUCTOSE (CAS# 57-48-7); (M+NA)+ | 1441696.00 | 1254573.00 | 412599.00 | 1334051.00 | 701351.00 | - | 129071.00 | 740797.00 | 759033.00 | 1296864.00 | - | 1516891.00 | 667135.00 | 210201.00 | 98061.00 | 476065.00 | 532671.00 | 278974.00 | 1493900.00 | 698357.00 | 482851.00 | 986960.00 | 670084.00 | - | 422323.00 | 1086294.00 | 606240.00 | 799682.00 | 724811.00 | 74899.00 | 208123.00 | 883224.00 | ||
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] | - | - | - | 2542.00 | 6432.00 | 2509.00 | 2721.00 | - | - | 4547.00 | - | 5821.00 | 6164.00 | - | 1126.00 | 2644.00 | 3448.00 | 5344.00 | 2934.00 | 6075.00 | 5410.00 | 6203.00 | 2730.00 | 4010.00 | - | 8069.00 | 5850.00 | - | 9599.00 | 5360.00 | 3091.00 | 6626.00 | ||
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ | - | - | - | 11193.00 | 12096.00 | 11661.00 | - | 7151.00 | 12592.00 | 18442.00 | 9796.00 | 3814.00 | - | - | 11331.00 | - | 18497.00 | 9583.00 | 20536.00 | - | 16796.00 | 17655.00 | - | 17157.00 | 17019.00 | 19565.00 | 3233.00 | 3110.00 | 21285.00 | - | 22031.00 | 19273.00 | ||
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ | 5156.00 | 5024.00 | - | 3554.00 | 4988.00 | 4837.00 | 5264.00 | 4902.00 | 5726.00 | 4818.00 | 4742.00 | 4785.00 | 4932.00 | 3354.00 | 4513.00 | 4964.00 | 4189.00 | 3302.00 | 4889.00 | 5121.00 | 6037.00 | 5179.00 | 5144.00 | 4020.00 | 6037.00 | 6348.00 | 3504.00 | 5324.00 | 5082.00 | 3794.00 | 4992.00 | 5671.00 | ||
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] | 2545.00 | - | 2230.00 | 2658.00 | 2430.00 | 2035.00 | 1418.00 | 2781.00 | - | 10154.00 | 5632.00 | - | 7863.00 | 6452.00 | - | 5118.00 | - | - | 7555.00 | - | - | - | 2305.00 | - | - | - | 3184.00 | - | - | - | - | 2981.00 | ||
GLUCOSE (CAS# 50-99-7); (M+NA)+ | 1441696.00 | 1254573.00 | 412599.00 | 1334051.00 | 701351.00 | - | 660756.00 | 740797.00 | 759033.00 | 1296864.00 | - | 1516891.00 | 667135.00 | 429918.00 | 681758.00 | 476065.00 | 532671.00 | 278974.00 | 1493900.00 | 698357.00 | 482851.00 | 986960.00 | 670084.00 | - | 422323.00 | 1086294.00 | 606240.00 | 799682.00 | 724811.00 | 1069709.00 | 935053.00 | 883224.00 | ||
GLUTAMATE (CAS# 56-86-0); (M+H)+ | 8322.00 | 5482.00 | 2479.00 | - | - | 2901.00 | 1038.00 | 3232.00 | 2463.00 | 23456.00 | - | 11087.00 | - | - | 1300.00 | 6647.00 | - | - | 6725.00 | - | - | 4379.00 | 1587.00 | 10776.00 | - | 3904.00 | - | 2383.00 | - | - | 1180.00 | 2457.00 | ||
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] | 18000.00 | 89027.00 | 26533.00 | 112915.00 | 118100.00 | 18273.00 | 18077.00 | 12791.00 | 131449.00 | 146582.00 | 115278.00 | - | 18423.00 | 18982.00 | 13961.00 | 23493.00 | 22236.00 | 16899.00 | 70942.00 | 17575.00 | 19471.00 | 134962.00 | 86658.00 | 25481.00 | 68998.00 | 58723.00 | 19984.00 | 13347.00 | 10417.00 | 92969.00 | 15313.00 | 7905.00 | ||
GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+ | 21132.00 | 44918.00 | 65901.00 | 27823.00 | 120771.00 | 111373.00 | 102050.00 | 129014.00 | 147635.00 | 135073.00 | 101082.00 | 154833.00 | 139552.00 | 115126.00 | 174011.00 | 136652.00 | 64848.00 | 52265.00 | 677597.00 | 91001.00 | 109740.00 | 283939.00 | 102700.00 | 223486.00 | 89244.00 | 161189.00 | 13491.00 | 146185.00 | 34068.00 | 210949.00 | 78754.00 | 133938.00 | ||
GLYCINE (CAS# 56-40-6); (M+H)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 14550.00 | - | 21922.00 | - | 26547.00 | - | - | - | - | - | - | ||
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ | - | - | - | 1979.00 | 14625.00 | 1669.00 | 5240.00 | - | 5066.00 | - | 1072.00 | - | 3812.00 | - | - | 5409.00 | 2407.00 | 2651.00 | 3783.00 | 1852.00 | - | 1655.00 | 3730.00 | 6222.00 | 2166.00 | 3871.00 | 5532.00 | 3395.00 | - | 7226.00 | - | 6330.00 | ||
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] | 4411.00 | 7994.00 | 6526.00 | 35008.00 | 21002.00 | 9798.00 | 44627.00 | 2634.00 | 27365.00 | 11199.00 | - | 14819.00 | 24043.00 | 3155.00 | 13477.00 | 42857.00 | 5698.00 | 2749.00 | 11065.00 | 8192.00 | - | 4541.00 | 16194.00 | 24397.00 | 3277.00 | 20250.00 | 7127.00 | 15376.00 | 4363.00 | 5930.00 | 4633.00 | 9926.00 | ||
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ | 17135.00 | 29002.00 | 25906.00 | 137721.00 | 74649.00 | 35318.00 | 166369.00 | 9884.00 | 117043.00 | 47907.00 | 29651.00 | 58940.00 | 94265.00 | 8723.00 | 57682.00 | 156834.00 | 17280.00 | 9992.00 | 44046.00 | 30366.00 | 3548.00 | 16472.00 | 69134.00 | 97238.00 | 4424.00 | 75798.00 | 25712.00 | 61207.00 | 21864.00 | 22708.00 | 17543.00 | 28234.00 | ||
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ | - | - | - | - | 1145.00 | - | 4166.00 | - | 2596.00 | 3222.00 | - | 3072.00 | 1152.00 | - | - | 4884.00 | - | 1377.00 | 1786.00 | - | - | - | - | 4946.00 | - | - | 1798.00 | 5378.00 | - | - | - | - | ||
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] | 1787.00 | - | 1144.00 | 2612.00 | 6326.00 | - | 8455.00 | - | 5239.00 | 6748.00 | - | 6065.00 | 3428.00 | - | - | 10195.00 | 2855.00 | 3217.00 | 5886.00 | 4953.00 | - | - | 2595.00 | 8688.00 | 1487.00 | 7130.00 | 5978.00 | 10976.00 | - | 4241.00 | - | 1558.00 | ||
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ | - | - | - | - | 3548.00 | 1740.00 | - | - | - | - | - | - | 3319.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 2017.00 | 1213.00 | 2775.00 | ||
GUANINE (CAS# 73-40-5); (M+H)+ | - | 75932.00 | - | - | - | - | 80050.00 | - | - | 75386.00 | 83948.00 | - | - | 95039.00 | 106479.00 | 68068.00 | - | 63974.00 | 95406.00 | 58945.00 | - | - | - | 81055.00 | 93077.00 | - | 64996.00 | 75830.00 | 63269.00 | - | 62420.00 | - | ||
HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+ | - | - | 5533.00 | 4639.00 | 10104.00 | 16977.00 | 12895.00 | 10982.00 | 8455.00 | 21366.00 | 12715.00 | 22110.00 | 24080.00 | 18412.00 | 21195.00 | 34980.00 | 21846.00 | 8929.00 | 23757.00 | 22366.00 | 15045.00 | 6844.00 | 14529.00 | 13840.00 | 16955.00 | 42066.00 | 3094.00 | 7120.00 | 4287.00 | 14879.00 | - | 14818.00 | ||
HIPPURATE (CAS# 495-69-2); (M+H)+ | 26202.00 | 111503.00 | 17686.00 | - | - | 31986.00 | - | 14466.00 | 87742.00 | 103218.00 | 115596.00 | - | 44752.00 | - | 30670.00 | - | 36898.00 | 38624.00 | 46123.00 | 67706.00 | 35999.00 | 34473.00 | 999065.00 | - | - | 69212.00 | 56993.00 | 102878.00 | 74804.00 | 66472.00 | 61382.00 | 88608.00 | ||
HIPPURATE (CAS# 495-69-2); (M+NA)+ | 50125.00 | 194344.00 | 33210.00 | - | 49842.00 | 60093.00 | 35251.00 | - | 166592.00 | 175628.00 | 213791.00 | - | 87866.00 | - | 57106.00 | - | 66956.00 | 68808.00 | 85508.00 | 126254.00 | 68094.00 | 62773.00 | 1976855.00 | 57945.00 | 96446.00 | 132866.00 | 102383.00 | 195529.00 | 151721.00 | 122465.00 | - | 161528.00 | ||
HOMOCYSTINE (CAS# 462-10-2); (M+H)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 1064.00 | - | - | - | - | - | - | - | - | - | - | 3238.00 | - | - | - | - | - | - | ||
HOMOSERINE (CAS# 672-15-1); (M+NA)+ | - | - | - | - | - | 1958.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 3353.00 | - | - | - | 1610.00 | - | - | - | - | ||
HYPOXANTHINE (CAS# 68-94-0); (M+H)+ | 273595.00 | 270051.00 | 186091.00 | 317694.00 | 180096.00 | 357949.00 | 342111.00 | 164907.00 | 535037.00 | 236035.00 | 290964.00 | 465817.00 | 158283.00 | 384886.00 | 288101.00 | 214265.00 | 266883.00 | 330161.00 | 214060.00 | 295070.00 | 185888.00 | 332876.00 | 409178.00 | 556601.00 | 184805.00 | 446436.00 | 244392.00 | 289579.00 | 277412.00 | 337328.00 | 222466.00 | 354586.00 | ||
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] | - | 84417.00 | - | - | - | - | 5273.00 | 876378.00 | 29885.00 | 3096.00 | 4007.00 | - | - | 2317.00 | 5983.00 | - | 4489.00 | - | 1896.00 | - | - | 12923.00 | 4449.00 | 266545.00 | - | 2181347.00 | - | - | - | - | - | - | ||
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ | - | 431678.00 | - | 2194.00 | - | 6615.00 | - | 5319961.00 | 138228.00 | 11744.00 | 12756.00 | 2778.00 | 5898.00 | - | 6534.00 | - | 20654.00 | - | 2257.00 | - | - | 62172.00 | - | 1571693.00 | - | 13000000.00 | - | - | - | - | - | - | ||
IBUPROFEN (CAS# 15687-27-1); (M+NA)+ | - | 48796.00 | - | - | - | - | - | 161508.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 118175.00 | - | 80306.00 | - | - | - | - | - | - | ||
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ | 35405.00 | - | - | 43387.00 | 90313.00 | 62244.00 | 104395.00 | 42763.00 | - | - | 44821.00 | 36442.00 | 53715.00 | - | 53155.00 | 57958.00 | - | - | - | - | - | - | 107665.00 | - | 40610.00 | - | 51739.00 | 46417.00 | 82035.00 | 95460.00 | 64469.00 | - | ||
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ | 14016.00 | 13608.00 | 6486.00 | 18071.00 | 36912.00 | 25436.00 | 40539.00 | 18297.00 | 8905.00 | 9196.00 | 17917.00 | 14912.00 | 22788.00 | 8058.00 | 19926.00 | 24819.00 | 12370.00 | 9965.00 | 7179.00 | 16942.00 | 13063.00 | 13364.00 | 43360.00 | 11447.00 | 15853.00 | 12417.00 | 22941.00 | 18770.00 | 42006.00 | 40837.00 | 27403.00 | 19736.00 | ||
ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ | 30724.00 | 23610.00 | 17312.00 | 32248.00 | 91515.00 | 141859.00 | 90518.00 | 151756.00 | 62144.00 | 86647.00 | 70887.00 | 44049.00 | 181342.00 | 55387.00 | 536224.00 | 64823.00 | 93051.00 | 96617.00 | 68252.00 | 104614.00 | 341638.00 | 32117.00 | 274191.00 | 57212.00 | 93262.00 | 74453.00 | 50948.00 | 53675.00 | 134602.00 | 66782.00 | 12533.00 | 140083.00 | ||
ISOLEUCINE (CAS# 73-32-5); (M+H)+ | 10100000.00 | 8345167.00 | 6045327.00 | 10200000.00 | 9203110.00 | 9291627.00 | 28900000.00 | 9043491.00 | 26600000.00 | 9857668.00 | 6873460.00 | 10400000.00 | 31400000.00 | 31300000.00 | 35500000.00 | 30400000.00 | 7394029.00 | 5191303.00 | 32100000.00 | 7307927.00 | 8968879.00 | 32300000.00 | 29800000.00 | 35400000.00 | 24600000.00 | 26300000.00 | 5960481.00 | 28800000.00 | 32500000.00 | 33700000.00 | 28100000.00 | 27300000.00 | ||
ISOLEUCINE (CAS# 73-32-5); (M+NA)+ | - | 23753.00 | 6622.00 | - | - | 31867.00 | 32994.00 | - | 26414.00 | - | 21155.00 | - | - | - | - | - | 30508.00 | 17386.00 | - | 24071.00 | - | - | - | 69889.00 | - | - | - | - | - | 40575.00 | - | - | ||
ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+ | 92664.00 | 52979.00 | 38158.00 | 62374.00 | 114440.00 | 233661.00 | 134451.00 | 78261.00 | 92023.00 | 183827.00 | 116919.00 | 160137.00 | 277691.00 | 297121.00 | 431015.00 | 315965.00 | 147726.00 | 120191.00 | 94265.00 | 236749.00 | 135680.00 | 171712.00 | 156399.00 | 202363.00 | 46826.00 | 122451.00 | 17523.00 | 53324.00 | 157013.00 | 182604.00 | 48642.00 | 151692.00 | ||
KYNURENIC ACID (CAS# 492-27-3); (M+H)+ | 10617.00 | 13032.00 | 5582.00 | 13845.00 | 18084.00 | 13613.00 | 25066.00 | 17195.00 | - | 9313.00 | - | 10150.00 | 13157.00 | 10441.00 | 16519.00 | 13953.00 | 9043.00 | 10363.00 | 10690.00 | 11902.00 | 12482.00 | 6536.00 | - | 12602.00 | 7653.00 | 22068.00 | 9379.00 | 9284.00 | 20053.00 | 18998.00 | 17388.00 | 12517.00 | ||
KYNURENINE (CAS# 343-65-7); (M+H)+ | 415462.00 | 577126.00 | 233262.00 | 608078.00 | 450172.00 | 352929.00 | 507413.00 | 353320.00 | 347939.00 | 446566.00 | 281773.00 | 518038.00 | 385397.00 | 437070.00 | 389868.00 | 476481.00 | 308854.00 | 250245.00 | 375615.00 | 349856.00 | 350091.00 | 236526.00 | 388138.00 | 310159.00 | 329894.00 | 430323.00 | 264649.00 | 509843.00 | 465946.00 | 495338.00 | 350911.00 | 323494.00 | ||
KYNURENINE (CAS# 343-65-7); (M+NA)+ | 10441.00 | 18201.00 | 5284.00 | 15240.00 | 14902.00 | 7935.00 | 13963.00 | 8105.00 | 6655.00 | 9987.00 | - | - | 7737.00 | 11065.00 | 2382.00 | 7833.00 | - | 6099.00 | 7695.00 | 8492.00 | 7034.00 | - | 9894.00 | - | 6712.00 | 11330.00 | 7489.00 | 14906.00 | 12498.00 | 9651.00 | 4841.00 | 7222.00 | ||
LACTOSE (CAS# 63-42-3); (M+NA)+ | 2545.00 | 3855.00 | 2230.00 | 2658.00 | 2430.00 | 2035.00 | 1418.00 | 2781.00 | 3557.00 | 10154.00 | 5632.00 | 2528.00 | 9199.00 | 6452.00 | 1859.00 | 5118.00 | 2075.00 | - | 7117.00 | 3535.00 | 1354.00 | - | 2305.00 | 4450.00 | - | 4828.00 | 3184.00 | 9540.00 | - | 4371.00 | 4764.00 | 2981.00 | ||
LANOSTEROL (CAS# 79-63-0); (M+NA)+ | - | - | 3804.00 | - | 2951.00 | 2274.00 | 2184.00 | - | - | - | - | - | 2470.00 | - | - | - | - | 2248.00 | - | - | 1389.00 | - | 1688.00 | - | 1466.00 | - | - | - | - | 2492.00 | - | 1998.00 | ||
L-ARGININE (CAS# 74-79-3); (M+H)+ | 15581.00 | 16509.00 | 29604.00 | 37336.00 | 16710.00 | 19950.00 | 14295.00 | 25414.00 | 24056.00 | 21800.00 | 18141.00 | 19476.00 | 19517.00 | 19782.00 | 14200.00 | - | 28631.00 | 19652.00 | - | 11009.00 | 17271.00 | 15455.00 | 12906.00 | 22919.00 | - | 18924.00 | 24329.00 | 20304.00 | 11484.00 | 18707.00 | 9474.00 | 21235.00 | ||
L-ARGININE (CAS# 74-79-3); (M+NA)+ | 8408.00 | 10110.00 | 7076.00 | 12518.00 | 10952.00 | 11133.00 | 11030.00 | 13682.00 | 13764.00 | 11268.00 | 12702.00 | 10471.00 | 12058.00 | 11465.00 | 9286.00 | 12140.00 | 11254.00 | 8751.00 | 12628.00 | 10322.00 | 9246.00 | 8854.00 | 7528.00 | 10704.00 | - | 13706.00 | 9812.00 | 11573.00 | 5585.00 | 11618.00 | 7929.00 | 12485.00 | ||
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ | - | - | 5554.00 | 6155.00 | 15065.00 | 16859.00 | 21853.00 | 14197.00 | 9846.00 | 21956.00 | 7403.00 | 20172.00 | 10472.00 | 12444.00 | 11190.00 | 22940.00 | 22791.00 | 6463.00 | 26493.00 | 16520.00 | 16177.00 | 8401.00 | 11835.00 | 22049.00 | 23077.00 | 23734.00 | 5259.00 | 5040.00 | 3623.00 | 10346.00 | - | 8995.00 | ||
LEUCINE (CAS# 328-39-2); (M+H)+ | 19800000.00 | 17300000.00 | 12800000.00 | 19700000.00 | 20200000.00 | 20900000.00 | 28900000.00 | 19400000.00 | 26600000.00 | 22800000.00 | 15700000.00 | 23100000.00 | 31400000.00 | 31300000.00 | 35500000.00 | 30400000.00 | 17000000.00 | 14100000.00 | 32100000.00 | 17000000.00 | 20800000.00 | 32300000.00 | 29800000.00 | 35400000.00 | 24600000.00 | 26300000.00 | 12500000.00 | 28800000.00 | 32500000.00 | 33700000.00 | 28100000.00 | 27300000.00 | ||
LEUCINE (CAS# 328-39-2); (M+NA)+ | - | 23753.00 | 19578.00 | 29005.00 | - | 31924.00 | 32994.00 | - | 26414.00 | - | 21155.00 | - | - | - | - | - | 30508.00 | 17386.00 | - | 24071.00 | - | - | - | 69889.00 | - | - | - | - | - | 40575.00 | - | - | ||
L-HISTIDINE (CAS# 71-00-1); (M+H)+ | 52975.00 | 19992.00 | 18315.00 | 47380.00 | 57319.00 | 34692.00 | 54837.00 | 14837.00 | 128368.00 | 36243.00 | 61571.00 | 64610.00 | 33139.00 | - | - | 25560.00 | 13430.00 | 209185.00 | 35089.00 | 129909.00 | 10446.00 | 41052.00 | 37660.00 | 25189.00 | - | 265541.00 | - | 81808.00 | 35612.00 | 32057.00 | - | 33143.00 | ||
L-HISTIDINE (CAS# 71-00-1); (M+NA)+ | 4956.00 | - | 6468.00 | - | - | 4084.00 | 5253.00 | - | 5702.00 | 4958.00 | 5678.00 | 6753.00 | - | - | 4545.00 | 3815.00 | 6279.00 | 6650.00 | 8060.00 | 4971.00 | - | 4286.00 | 4344.00 | - | 5119.00 | 4693.00 | 4619.00 | 4514.00 | - | 3297.00 | - | 3835.00 | ||
LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ | 2411.00 | 1683.00 | 8315.00 | 17543.00 | 23820.00 | 29228.00 | 32162.00 | 18384.00 | 32378.00 | 33535.00 | 20498.00 | 65798.00 | 32730.00 | 25985.00 | 53760.00 | 38120.00 | 27072.00 | 30367.00 | 40480.00 | 60249.00 | 28555.00 | 19680.00 | 30331.00 | 27893.00 | 21957.00 | 29272.00 | 5151.00 | 15400.00 | 12459.00 | 24020.00 | - | 29401.00 | ||
L-ORNITHINE (CAS# 70-26-8); (M+H)+ | 7486.00 | 7698.00 | 9588.00 | 8477.00 | 10535.00 | 9043.00 | 10775.00 | 8347.00 | 16012.00 | 9646.00 | 11716.00 | 10015.00 | 8791.00 | 11821.00 | 13186.00 | 7714.00 | 9009.00 | 11830.00 | 14890.00 | 11450.00 | 8766.00 | 16608.00 | 11797.00 | 22072.00 | 11160.00 | 11913.00 | 9634.00 | 13180.00 | 12656.00 | 12318.00 | 12910.00 | 9845.00 | ||
LUMICHROME (CAS# 1086-80-2); (M+NA)+ | 3499.00 | - | - | 3294.00 | - | - | 5709.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 1033.00 | 8874.00 | - | ||
LYSINE (CAS# 56-87-1); (M+H)+ | 40528.00 | 28613.00 | 40553.00 | 33928.00 | 29512.00 | 31080.00 | 29395.00 | 36202.00 | 29885.00 | 35439.00 | 24125.00 | 36627.00 | 37459.00 | 38782.00 | 44140.00 | 33966.00 | 41932.00 | 34958.00 | 37917.00 | 34777.00 | 36469.00 | 28840.00 | 31624.00 | 42600.00 | 41042.00 | 39112.00 | 35492.00 | 38955.00 | 36863.00 | 48360.00 | 34271.00 | 41154.00 | ||
LYSINE (CAS# 56-87-1); (M+NA)+ | 8322.00 | 6850.00 | 7161.00 | 7757.00 | 6575.00 | - | - | 8476.00 | - | 6877.00 | 5142.00 | 9381.00 | 6664.00 | - | - | 7102.00 | 8500.00 | - | 9146.00 | - | - | - | - | 8786.00 | - | - | - | - | - | 9337.00 | 7857.00 | - | ||
MALTOSE (CAS# 69-79-4); (M+NA)+ | 2545.00 | 3855.00 | 1682.00 | 2658.00 | 2430.00 | 2035.00 | 1418.00 | 2781.00 | 3557.00 | 10154.00 | 5632.00 | 2528.00 | 9199.00 | 6452.00 | 1859.00 | 5118.00 | 2075.00 | - | 7555.00 | 3535.00 | 1354.00 | - | - | 4450.00 | - | 4828.00 | 3184.00 | 9540.00 | - | 5059.00 | 4764.00 | 2981.00 | ||
MELIBIOSE (CAS# 585-99-9); (M+NA)+ | 2545.00 | 3855.00 | 2230.00 | 2658.00 | 2430.00 | 2035.00 | 1418.00 | 2781.00 | 3557.00 | 10154.00 | 5632.00 | 2528.00 | 9199.00 | 6452.00 | 1354.00 | 5118.00 | 2075.00 | - | 7555.00 | 3535.00 | 1354.00 | - | 2305.00 | 4450.00 | - | 4828.00 | 3184.00 | 9540.00 | - | 4193.00 | 4764.00 | 2981.00 | ||
METHIONINE (CAS# 63-68-3); (M+H)+ | 1966392.00 | 1860926.00 | 1203267.00 | 2229545.00 | 2429860.00 | 2144107.00 | 2216947.00 | 2319267.00 | 2058066.00 | 1902551.00 | 2067913.00 | 1953158.00 | 2127534.00 | 2306475.00 | 2710392.00 | 1604231.00 | 1746062.00 | 1466075.00 | 2344968.00 | 1526871.00 | 2177674.00 | 1980045.00 | 1749555.00 | 2101113.00 | 2253242.00 | 1748217.00 | 1561770.00 | 1963492.00 | 1676390.00 | 2029006.00 | 1668411.00 | 1528221.00 | ||
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ | - | 1395.00 | 1369.00 | 2348.00 | 4588.00 | - | 4186.00 | 1882.00 | - | - | 2572.00 | 2479.00 | 3699.00 | - | 3187.00 | 2853.00 | - | - | - | 2111.00 | 2048.00 | 1618.00 | 8143.00 | - | 3691.00 | - | - | - | 2117.00 | - | - | 2158.00 | ||
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ | 4530.00 | 7551.00 | - | 8897.00 | 16651.00 | 14627.00 | 17301.00 | - | 5696.00 | 9433.00 | 11661.00 | 9761.00 | 16141.00 | 3813.00 | 11505.00 | 11040.00 | 7248.00 | 6616.00 | 5082.00 | 9254.00 | 9416.00 | 9107.00 | 32162.00 | 13178.00 | 13095.00 | 12079.00 | 8713.00 | 10006.00 | 7170.00 | 19540.00 | 2189.00 | 9907.00 | ||
METHYL JASMONATE (CAS# 1211-29-6); (M+H)+ | - | 13200.00 | - | - | 9142.00 | - | 7921.00 | - | 4895.00 | - | 12683.00 | - | - | 8784.00 | - | 8086.00 | - | 5881.00 | - | - | - | - | - | 7124.00 | - | - | - | - | - | - | 10615.00 | - | ||
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ | 41653.00 | 38635.00 | 35076.00 | 39385.00 | 41214.00 | 35887.00 | 38820.00 | 39005.00 | 43307.00 | 37986.00 | 36304.00 | 40310.00 | 41826.00 | 32941.00 | 37668.00 | 40326.00 | 37693.00 | 38190.00 | 34903.00 | 36117.00 | 41119.00 | 36589.00 | 37571.00 | 36445.00 | 35943.00 | 33757.00 | 43118.00 | 33611.00 | 36891.00 | 41284.00 | 39693.00 | 34458.00 | ||
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ | - | - | - | - | 3225.00 | - | 2097.00 | - | - | - | - | - | - | - | - | 1509.00 | - | - | - | 5587.00 | - | 5733.00 | - | - | 3295.00 | - | 1864.00 | 3686.00 | 1168.00 | - | - | - | ||
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ | 1441696.00 | 1247360.00 | 412599.00 | 1334051.00 | 147612.00 | - | 129071.00 | 740797.00 | 759033.00 | 1296864.00 | - | 1516891.00 | 217948.00 | 210201.00 | 98061.00 | 476065.00 | 532671.00 | 278974.00 | 1493900.00 | 698357.00 | 164360.00 | 256958.00 | 213171.00 | - | 422323.00 | 1086294.00 | 606240.00 | 799682.00 | 724811.00 | 265449.00 | 208123.00 | 883224.00 | ||
MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ | - | - | 3269.00 | 4012.00 | 7965.00 | 6671.00 | 8962.00 | 6326.00 | 5154.00 | 16501.00 | 4984.00 | 16155.00 | 4995.00 | 6768.00 | 6125.00 | 9753.00 | 12284.00 | 4731.00 | 16188.00 | 8920.00 | 7491.00 | 8560.00 | 6299.00 | 11601.00 | 9663.00 | 10157.00 | 3218.00 | 3964.00 | 1547.00 | 6466.00 | - | 6476.00 | ||
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ | 5637.00 | 8141.00 | - | 4903.00 | - | 4672.00 | - | 4909.00 | 6207.00 | - | 6567.00 | 2447.00 | - | 2676.00 | 4173.00 | 4674.00 | 1060.00 | 2275.00 | 1917.00 | 3400.00 | 3683.00 | 2748.00 | 3441.00 | 2203.00 | 2782.00 | 7100.00 | 2596.00 | 6169.00 | 8929.00 | 5236.00 | - | 3975.00 | ||
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ | 10618.00 | 7307.00 | 2479.00 | - | - | 4244.00 | 2171.00 | 4416.00 | 3625.00 | 2913.00 | - | 2393.00 | - | - | 2679.00 | 1606.00 | - | - | 8831.00 | - | - | 6162.00 | 3265.00 | 13583.00 | - | 5383.00 | - | 4855.00 | 2030.00 | 1926.00 | 1993.00 | 4994.00 | ||
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] | 22301.00 | 89027.00 | 73593.00 | 404277.00 | 598041.00 | 478569.00 | 109080.00 | 532077.00 | 135549.00 | 146582.00 | 115278.00 | 535639.00 | 22340.00 | 18982.00 | 115375.00 | 23493.00 | 25085.00 | 39005.00 | 126231.00 | 17575.00 | 23509.00 | 141911.00 | 93123.00 | 32367.00 | 74495.00 | 112092.00 | 19984.00 | 95732.00 | 92265.00 | 92969.00 | 99539.00 | 96310.00 | ||
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ | - | - | - | - | 1214.00 | - | - | - | - | - | - | - | - | - | 1105.00 | - | - | - | - | - | - | - | - | 2941.00 | - | - | - | - | 4994.00 | 1048.00 | - | - | ||
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 1043.00 | - | - | - | - | - | - | 5826.00 | - | 1078.00 | - | ||
N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 5727.00 | - | - | - | - | - | - | ||
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | 2133.00 | - | - | - | - | - | - | - | 23893.00 | - | - | - | 36796.00 | - | - | - | - | - | - | ||
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | 25971.00 | - | - | - | 8783.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | 11113.00 | ||
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ | 34086.00 | 42872.00 | 19187.00 | - | 29171.00 | 26444.00 | 41436.00 | 27968.00 | 48878.00 | 29606.00 | 52144.00 | - | - | 33721.00 | - | 29250.00 | 29814.00 | 30635.00 | - | 39808.00 | - | 20982.00 | 30903.00 | - | 28528.00 | 58565.00 | 29893.00 | 35629.00 | 52634.00 | 27864.00 | 42378.00 | 28628.00 | ||
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ | - | - | - | - | - | - | - | - | 1424.00 | - | - | - | - | - | - | - | - | - | - | - | - | 1114.00 | - | 2361.00 | - | - | - | - | 16004.00 | - | - | - | ||
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 13612.00 | - | - | - | ||
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ | - | - | 3833.00 | - | - | - | - | - | - | 6508.00 | - | - | 9971.00 | 3364.00 | - | - | - | 3392.00 | - | - | 19765.00 | 2410.00 | - | 7629.00 | - | - | - | - | - | - | - | - | ||
NAPROXEN (CAS# 22204-53-1); (M+H)+ | - | - | - | - | - | - | 1600.00 | - | - | - | - | - | 21459.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ | 4289.00 | - | - | - | 2547.00 | 2585.00 | 2668.00 | - | - | 2402.00 | 2685.00 | 2994.00 | 4245.00 | 2414.00 | 3349.00 | 4472.00 | 1637.00 | 2280.00 | 2903.00 | 3180.00 | - | 2669.00 | 1292.00 | 4458.00 | 2886.00 | 2226.00 | 3598.00 | - | 3162.00 | 2264.00 | 3248.00 | 3938.00 | ||
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ | - | - | - | - | - | 1466.00 | - | - | - | - | - | - | - | - | - | - | - | - | 1725.00 | 1916.00 | 2128.00 | 1563.00 | - | - | 1458.00 | - | 2203.00 | - | 2267.00 | - | - | - | ||
NICOTINAMIDE (CAS# 98-92-0); (M+H)+ | 61748.00 | 48842.00 | 49804.00 | 22662.00 | - | 37371.00 | - | 82271.00 | - | 112120.00 | 35080.00 | 59071.00 | - | 99834.00 | - | 107082.00 | 94088.00 | 83885.00 | 125962.00 | 36840.00 | 43114.00 | - | 40002.00 | - | 37683.00 | - | 112323.00 | 74840.00 | - | - | 37077.00 | 48110.00 | ||
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ | 10618.00 | 7307.00 | 2479.00 | - | - | 4244.00 | 2171.00 | 4416.00 | 3625.00 | 22820.00 | - | 13517.00 | - | - | 2679.00 | 9695.00 | - | 1124.00 | 8831.00 | - | - | 6162.00 | 3265.00 | 13583.00 | - | 5383.00 | - | 4855.00 | 2030.00 | 1926.00 | 1993.00 | 4994.00 | ||
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] | - | 40392.00 | 5514.00 | - | - | - | 15083.00 | 21507.00 | 27686.00 | 8672.00 | 4810.00 | - | 19517.00 | 27998.00 | 9098.00 | 47948.00 | 8496.00 | 8950.00 | - | 15344.00 | - | 36225.00 | 5600.00 | 37806.00 | 19932.00 | 13065.00 | 13459.00 | 17343.00 | 11604.00 | 25871.00 | 16257.00 | - | ||
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ | - | 14038.00 | 6833.00 | 25916.00 | 29664.00 | 20531.00 | 60617.00 | - | 25370.00 | - | 21066.00 | 7302.00 | - | - | - | - | - | 19127.00 | - | - | - | - | - | 32141.00 | 26254.00 | 28249.00 | 62755.00 | 25063.00 | - | 22975.00 | - | 18409.00 | ||
NONANOATE (CAS# 112-05-0); (M+NA)+ | 2585.00 | 2881.00 | - | - | - | 1716.00 | - | 1991.00 | - | 3349.00 | 3333.00 | - | - | - | - | - | - | - | 2343.00 | - | 2973.00 | 2354.00 | 2991.00 | 3814.00 | 4161.00 | - | - | 3001.00 | 3726.00 | - | 6723.00 | - | ||
NORADRENALINE (CAS# 51-41-2); (M+H)+ | 1801.00 | - | 1255.00 | - | - | 2590.00 | - | 3171.00 | 3221.00 | - | - | - | 1481.00 | 2697.00 | 3694.00 | - | - | - | 1213.00 | 7054.00 | - | - | - | 3930.00 | - | 3288.00 | 4756.00 | - | - | - | 3188.00 | 4016.00 | ||
NORLEUCINE (CAS# 327-57-1); (M+H)+ | 19800000.00 | 17300000.00 | 12800000.00 | 19700000.00 | 20200000.00 | 20900000.00 | 28900000.00 | 19400000.00 | 26600000.00 | 22800000.00 | 15700000.00 | 23100000.00 | 31400000.00 | 31300000.00 | 35500000.00 | 30400000.00 | 17000000.00 | 14100000.00 | 32100000.00 | 17000000.00 | 20800000.00 | 32300000.00 | 29800000.00 | 35400000.00 | 24600000.00 | 26300000.00 | 12500000.00 | 28800000.00 | 32500000.00 | 33700000.00 | 28100000.00 | 27300000.00 | ||
NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O] | 344321.00 | 384532.00 | 442236.00 | 431666.00 | 353165.00 | 309743.00 | 432428.00 | 477527.00 | 400319.00 | 490689.00 | 443632.00 | 545522.00 | 342965.00 | 422809.00 | 503602.00 | 433321.00 | 526050.00 | 37774.00 | 371447.00 | 505340.00 | 399490.00 | 230132.00 | 385300.00 | 284330.00 | 472831.00 | 401599.00 | 376471.00 | 274777.00 | 460594.00 | 362386.00 | 103278.00 | 508628.00 | ||
NORVALINE (CAS# 6600-40-4); M+[-CO2H] | 3060807.00 | 2281285.00 | 3858928.00 | 2698309.00 | 2554669.00 | 2962858.00 | 2845570.00 | 2698438.00 | 2623237.00 | 3708919.00 | 2056069.00 | 3554038.00 | 3176625.00 | 3022668.00 | 3601677.00 | 2900217.00 | 2980256.00 | 2248344.00 | 2987601.00 | 2477835.00 | 3414915.00 | 3062060.00 | 3033745.00 | 3449651.00 | 2451699.00 | 2425259.00 | 1971584.00 | 2777598.00 | 3233213.00 | 3283921.00 | 2805430.00 | 2482823.00 | ||
NORVALINE (CAS# 6600-40-4); (M+H)+ | 5354161.00 | 4095027.00 | 6246067.00 | 4822562.00 | 4977866.00 | 5242189.00 | 5522263.00 | 4848533.00 | 4787434.00 | 6506443.00 | 3872102.00 | 6618337.00 | 5851594.00 | 5250901.00 | 6579894.00 | 5480026.00 | 5137979.00 | 4261093.00 | 5352374.00 | 4473356.00 | 6093030.00 | 5710564.00 | 5661191.00 | 6461679.00 | 4231730.00 | 4452236.00 | 2697742.00 | 4856102.00 | 5870226.00 | 6001961.00 | 5444821.00 | 4629534.00 | ||
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ | 3055.00 | - | 4810.00 | 4813.00 | - | 45484.00 | - | 6660.00 | - | 19435.00 | - | - | 6709.00 | 8129.00 | 13709.00 | - | 3697.00 | 9740.00 | - | 8802.00 | 10074.00 | 2884.00 | 16527.00 | - | 10924.00 | 93650.00 | 8332.00 | 12234.00 | 7954.00 | 4397.00 | 3688.00 | - | ||
OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+ | 4074.00 | - | 13183.00 | 11688.00 | 23219.00 | 48193.00 | 42174.00 | 34711.00 | 35858.00 | 54833.00 | 26427.00 | 44950.00 | 39656.00 | 34882.00 | 39730.00 | 82059.00 | 49811.00 | 26869.00 | 52478.00 | 51548.00 | 41914.00 | 16882.00 | 35832.00 | 41491.00 | 74639.00 | 124295.00 | 15545.00 | 16909.00 | 9279.00 | 34620.00 | - | 28852.00 | ||
OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+ | 2047.00 | - | 13642.00 | 21061.00 | 28551.00 | 78577.00 | 16950.00 | 44747.00 | 27904.00 | 38757.00 | 38251.00 | 78663.00 | 56938.00 | 29500.00 | 58045.00 | 74015.00 | 50199.00 | 90609.00 | 34003.00 | 13335.00 | 36959.00 | 6053.00 | 43470.00 | 14791.00 | 7040.00 | 32273.00 | 7756.00 | 13336.00 | 2346.00 | 19867.00 | - | 53150.00 | ||
OLEIC ACID (CAS# 112-80-1); (M+H)+ | 3609.00 | 2391.00 | - | 2149.00 | - | - | 2460.00 | - | 1629.00 | - | - | 1662.00 | 2178.00 | 4201.00 | 3335.00 | - | - | 1914.00 | - | 2222.00 | 2848.00 | 2206.00 | - | - | - | - | 1949.00 | 2124.00 | - | - | - | - | ||
OLEIC ACID (CAS# 112-80-1); (M+NA)+ | 30884.00 | 17654.00 | 19830.00 | 24579.00 | 15010.00 | 21509.00 | 22211.00 | 22182.00 | 17850.00 | 21427.00 | 19845.00 | 20887.00 | 21420.00 | 13177.00 | 12576.00 | 15671.00 | 21583.00 | 12258.00 | 20522.00 | 17183.00 | 21777.00 | 3119.00 | 17945.00 | 12280.00 | 34121.00 | 17092.00 | 15878.00 | 17170.00 | 19516.00 | 18962.00 | 15597.00 | 20637.00 | ||
OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+ | 15244.00 | 10683.00 | 24269.00 | 42389.00 | 49139.00 | 35024.00 | 56308.00 | 33912.00 | 71816.00 | 92092.00 | 44121.00 | 180875.00 | 56517.00 | 47169.00 | 64923.00 | 57928.00 | 58885.00 | 34520.00 | 104410.00 | 106577.00 | 67809.00 | 46172.00 | 58294.00 | 60131.00 | 61838.00 | 96784.00 | 21456.00 | 32197.00 | 47424.00 | 46311.00 | 2078.00 | 52700.00 | ||
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] | - | - | - | - | - | - | - | - | - | - | - | 8550.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ | - | - | - | - | - | - | - | - | 569746.00 | - | 6572.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+ | - | - | - | - | - | - | - | - | 1147045.00 | - | 153915.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ | - | 2185.00 | 6351.00 | - | - | - | 1185.00 | - | 8425.00 | - | - | - | - | 4907.00 | - | 2676.00 | - | 8756.00 | - | - | - | - | - | - | 1579.00 | - | 7938.00 | - | 3867.00 | - | 2480.00 | - | ||
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 68573.00 | - | - | - | - | - | - | - | - | - | - | ||
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M... | - | - | - | - | - | - | - | - | - | - | 122184.00 | 566041.00 | - | - | 71169.00 | 2337.00 | 534775.00 | - | - | - | - | - | - | 285095.00 | - | - | - | - | - | - | 28479.00 | - | ||
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+... | - | - | - | - | - | 100250.00 | - | - | - | - | 479049.00 | 844181.00 | - | - | 383690.00 | 107758.00 | 751260.00 | - | 21081.00 | - | - | - | - | 660023.00 | - | - | - | - | - | - | 253682.00 | - | ||
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+... | - | - | - | - | - | 239012.00 | - | - | - | 1919.00 | 1421673.00 | 3236990.00 | - | - | 840081.00 | 247334.00 | 2706888.00 | - | 46889.00 | - | - | - | - | 2155025.00 | - | - | 3510.00 | - | - | - | 748873.00 | - | ||
PALATINOSE (CAS# 343336-76-5); (M+NA)+ | 2545.00 | 3855.00 | 2230.00 | 2658.00 | 2430.00 | 2035.00 | 1418.00 | 2781.00 | 3557.00 | 10154.00 | 5632.00 | 2528.00 | 9199.00 | 6452.00 | 1859.00 | 5118.00 | 2075.00 | - | 7555.00 | 3535.00 | 1354.00 | - | 2305.00 | 4450.00 | - | 4828.00 | 3184.00 | 9540.00 | - | 4240.00 | 4764.00 | 2981.00 | ||
PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+ | - | - | 2764.00 | 5029.00 | 5773.00 | 5244.00 | 10217.00 | 6085.00 | 10179.00 | 17273.00 | 6839.00 | 27642.00 | 8557.00 | 6644.00 | 6018.00 | 12317.00 | 18361.00 | 6740.00 | 24418.00 | 11837.00 | 6844.00 | 6096.00 | 7298.00 | 10300.00 | 13203.00 | 20205.00 | 4464.00 | - | 3345.00 | 5456.00 | - | 5823.00 | ||
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ | 12308.00 | 11317.00 | 26234.00 | 30883.00 | 38370.00 | 32548.00 | 40442.00 | 22334.00 | 35628.00 | 86378.00 | 31329.00 | 92470.00 | 38921.00 | 35459.00 | 41706.00 | 50848.00 | 40341.00 | 20779.00 | 67165.00 | 57733.00 | 51847.00 | 50475.00 | 29207.00 | 56895.00 | 44819.00 | 36034.00 | 14191.00 | 28920.00 | 21318.00 | 30148.00 | 3336.00 | 36788.00 | ||
PANTOTHENATE (CAS# 79-83-4); (M+H)+ | - | 41300.00 | 15849.00 | 42683.00 | 28063.00 | 32417.00 | 35491.00 | - | 45716.00 | 27748.00 | - | 26413.00 | 27534.00 | 26591.00 | 24922.00 | 30522.00 | 35533.00 | 32724.00 | 37775.00 | 39500.00 | 19750.00 | - | - | 17097.00 | 72074.00 | - | 63999.00 | 25995.00 | 86380.00 | 58494.00 | 76690.00 | - | ||
PANTOTHENATE (CAS# 79-83-4); (M+NA)+ | 37560.00 | 34117.00 | 12834.00 | 37592.00 | 28331.00 | 27255.00 | 31824.00 | 15347.00 | 39486.00 | 25312.00 | 20491.00 | 22365.00 | 24524.00 | 23610.00 | 20781.00 | 24662.00 | 29247.00 | 25017.00 | 34284.00 | 35002.00 | 18559.00 | 24372.00 | 14786.00 | 14393.00 | 63944.00 | 21981.00 | 51250.00 | 25027.00 | 78114.00 | 48519.00 | 62217.00 | 33022.00 | ||
PARAXANTHINE (CAS# 611-59-6); (M+H)+ | 115184.00 | 166109.00 | 22107.00 | 158918.00 | 432547.00 | - | 298396.00 | - | 105269.00 | 288904.00 | 87563.00 | 56006.00 | - | 18797.00 | 122588.00 | 89698.00 | 90120.00 | 36812.00 | 168882.00 | 54683.00 | 100013.00 | - | 243246.00 | 3934172.00 | - | 51397.00 | 2851620.00 | 114765.00 | 501708.00 | - | 92694.00 | 66262.00 | ||
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ | 69141.00 | 112946.00 | 13672.00 | 85825.00 | 247992.00 | 34215.00 | 172667.00 | 19891.00 | 40475.00 | 190518.00 | 34133.00 | 75395.00 | 21409.00 | 46359.00 | 19783.00 | 74752.00 | 73225.00 | 30515.00 | 95268.00 | 30478.00 | 70521.00 | - | 145979.00 | 1270437.00 | 27674.00 | 33808.00 | 1082725.00 | 82527.00 | 77905.00 | 68117.00 | 216002.00 | 28171.00 | ||
PHENYLALANINE (CAS# 63-91-2); (M+H)+ | 344321.00 | 55746.00 | 57228.00 | 431666.00 | 353165.00 | 339397.00 | - | 17093.00 | 52999.00 | 65051.00 | 443632.00 | 148427.00 | 33248.00 | 26357.00 | 35704.00 | 39918.00 | 46527.00 | 37774.00 | 371447.00 | 52762.00 | 399490.00 | 87378.00 | 41507.00 | 318290.00 | 22752.00 | 401599.00 | 376471.00 | 301311.00 | 27914.00 | 48800.00 | 103278.00 | 46232.00 | ||
PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ | 2456.00 | - | - | - | - | 1360.00 | - | - | - | - | 11248.00 | 1682.00 | 2383.00 | - | 1571.00 | 2690.00 | 8736.00 | - | 5703.00 | 6314.00 | 4007.00 | - | - | - | - | - | - | - | - | - | 3558.00 | - | ||
PIPECOLATE (CAS# 535-75-1); (M+H)+ | 450939.00 | 769425.00 | 414230.00 | 494456.00 | 342814.00 | - | 383063.00 | 562171.00 | 552665.00 | 607256.00 | - | 690297.00 | - | - | 715581.00 | - | 684714.00 | 942141.00 | 748245.00 | 982167.00 | - | 573614.00 | - | 589014.00 | - | - | - | 1079125.00 | 642393.00 | 662867.00 | 607559.00 | 645822.00 | ||
PIPECOLATE (CAS# 535-75-1); (M+NA)+ | 1843.00 | 2415.00 | 1660.00 | - | 1294.00 | - | 4544.00 | 6519.00 | 1328.00 | 1959.00 | 3853.00 | 2509.00 | 1355.00 | - | 7324.00 | 4316.00 | - | 3291.00 | 1380.00 | 2117.00 | - | - | 1932.00 | 2053.00 | - | 1853.00 | - | 2453.00 | 4300.00 | - | - | 1730.00 | ||
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ | - | - | - | - | - | 192502.00 | - | - | - | - | - | - | 73336.00 | 170793.00 | 186935.00 | - | - | 173050.00 | - | - | - | - | - | - | 188597.00 | 162464.00 | 135831.00 | 144021.00 | - | 138869.00 | 67907.00 | 212685.00 | ||
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ | 2814.00 | - | - | - | - | 1301.00 | - | 2575.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 2013.00 | - | 3059.00 | - | 1716.00 | 1566.00 | - | 1230.00 | - | ||
PROLINE (CAS# 147-85-3); (M+H)+ | 1220636.00 | 1833721.00 | 1590612.00 | 1838686.00 | 830981.00 | 2392335.00 | 1755324.00 | 1125240.00 | 1435336.00 | 2048329.00 | 1653749.00 | 2005878.00 | 1225044.00 | 2163723.00 | 1561035.00 | 1647525.00 | 1328680.00 | 1896079.00 | 2551901.00 | 2118350.00 | 1605734.00 | 2527463.00 | 1374509.00 | 2877273.00 | 1385526.00 | 1718643.00 | 1006446.00 | 1832097.00 | 1501311.00 | 1649769.00 | 1602366.00 | 1540783.00 | ||
PROLINE (CAS# 147-85-3); (M+NA)+ | 31459.00 | 51327.00 | 31609.00 | 37500.00 | 43155.00 | 46380.00 | 43591.00 | 55893.00 | 39589.00 | 69312.00 | - | 48339.00 | 27155.00 | 45346.00 | 35252.00 | 31922.00 | 27888.00 | 73020.00 | 51671.00 | 48428.00 | 48018.00 | 56319.00 | 48119.00 | 52356.00 | 46282.00 | 54893.00 | 102912.00 | 187791.00 | 86737.00 | 42402.00 | 105409.00 | 34088.00 | ||
PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+ | - | - | 12946.00 | 1860.00 | 38388.00 | 83462.00 | 35031.00 | 40001.00 | 64790.00 | 80438.00 | 66245.00 | 79240.00 | 88222.00 | 73043.00 | 143529.00 | 194141.00 | 125771.00 | 127899.00 | - | 62054.00 | 42548.00 | 31065.00 | 54784.00 | 84214.00 | 48270.00 | 31797.00 | - | 26040.00 | - | 63970.00 | - | 71388.00 | ||
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ | - | - | - | - | 4916.00 | - | 4532.00 | - | 2962.00 | - | - | 4325.00 | - | 3208.00 | - | 2863.00 | - | 3770.00 | - | - | - | - | - | - | - | 6331.00 | 7386.00 | - | 8551.00 | - | 4826.00 | 6964.00 | ||
PURINE (CAS# 120-73-0); (M+H)+ | 161815.00 | - | 52945.00 | 25984.00 | 138071.00 | 38407.00 | 33849.00 | 14086.00 | - | 6057.00 | 108393.00 | - | - | 11017.00 | 47997.00 | 32477.00 | 36056.00 | 7060.00 | 32400.00 | - | - | - | 46294.00 | 150630.00 | 25741.00 | 3328.00 | 135150.00 | - | - | 113380.00 | 102051.00 | 17291.00 | ||
PURINE (CAS# 120-73-0); (M+NA)+ | - | - | - | - | - | - | - | 5312.00 | - | - | - | - | - | - | 6304.00 | - | - | - | - | - | - | - | - | - | - | 8681.00 | - | - | - | - | - | 11211.00 | ||
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] | - | 3545.00 | - | - | - | - | - | - | - | - | - | 7775.00 | - | 2436.00 | - | 2694.00 | - | - | - | - | - | - | - | - | 1412.00 | - | - | - | - | - | - | - | ||
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ | - | 3371.00 | - | 4217.00 | 2311.00 | 2673.00 | 1641.00 | 1675.00 | 3150.00 | 1403.00 | - | - | 2550.00 | 1838.00 | 3729.00 | 1966.00 | 2837.00 | 2450.00 | - | - | - | 1771.00 | 2308.00 | 1532.00 | - | 1212.00 | 2525.00 | 3919.00 | 6593.00 | - | 3789.00 | 1705.00 | ||
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ | 3577.00 | 7555.00 | 9444.00 | 5066.00 | 5871.00 | 2140.00 | 3113.00 | 4119.00 | 2807.00 | 9571.00 | 5342.00 | 8304.00 | 3621.00 | 5737.00 | 4250.00 | 3783.00 | 3950.00 | - | 4382.00 | 4567.00 | - | 6581.00 | 4035.00 | 4632.00 | 4159.00 | 3621.00 | 2369.00 | 18961.00 | 3552.00 | 10909.00 | 3422.00 | 30486.00 | ||
RAFFINOSE (CAS# 512-69-6); (M+NA)+ | 2388.00 | 3222.00 | 2343.00 | - | 2471.00 | 1164.00 | - | 6227.00 | - | 8482.00 | 2102.00 | 1080.00 | 6236.00 | 10253.00 | - | 8310.00 | 1802.00 | - | 13572.00 | - | 1498.00 | - | 1430.00 | 6486.00 | - | 4693.00 | 3037.00 | 11749.00 | - | - | 1667.00 | 2979.00 | ||
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR ... | 4626.00 | - | 2547.00 | - | - | 1782.00 | 1641.00 | - | - | 5257.00 | 10603.00 | 4432.00 | - | 4319.00 | - | - | - | - | - | - | - | - | - | - | - | 2770.00 | 1651.00 | - | 2846.00 | - | 1533.00 | - | ||
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ | 6509.00 | 7295.00 | - | 8807.00 | 7155.00 | 5673.00 | 9366.00 | 5187.00 | 12975.00 | 9529.00 | 5178.00 | 10330.00 | 4875.00 | 3488.00 | 10508.00 | 4659.00 | 5305.00 | 7333.00 | 7630.00 | 4971.00 | 4893.00 | 4571.00 | 6766.00 | 6337.00 | 5247.00 | 8730.00 | 9744.00 | 7733.00 | 6552.00 | 12941.00 | 3933.00 | 6486.00 | ||
SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 1127.00 | - | - | - | - | - | - | - | - | - | 7368.00 | - | - | - | ||
SARCOSINE (CAS# 107-97-1); (M+H)+ | - | - | - | 3484.00 | 4157.00 | - | 8101.00 | 4046.00 | 21280.00 | 8610.00 | - | 8752.00 | 20400.00 | 8710.00 | 7913.00 | 9271.00 | 13439.00 | - | 14309.00 | 10506.00 | - | - | - | - | 10102.00 | 33669.00 | 9668.00 | 17225.00 | - | 21041.00 | - | 21238.00 | ||
SERINE (CAS# 56-45-1); (M+H)+ | 8405.00 | 6864.00 | 4942.00 | 7649.00 | 9909.00 | 9605.00 | - | 9761.00 | 8224.00 | 7527.00 | 8245.00 | 9249.00 | - | 8442.00 | 11071.00 | 7257.00 | 6402.00 | 1759.00 | 9841.00 | 7080.00 | 9359.00 | 5535.00 | - | - | 9676.00 | 4743.00 | 6414.00 | 6404.00 | 6593.00 | - | 6367.00 | 5803.00 | ||
SEROTONIN (CAS# 50-67-9); (M+H)+ | - | - | - | 286354.00 | - | - | - | 588348.00 | 285702.00 | - | 847844.00 | - | - | 270132.00 | - | 153884.00 | - | 363502.00 | 130658.00 | 580650.00 | - | - | - | - | 681443.00 | - | 550324.00 | 117259.00 | - | - | - | - | ||
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ | 3134698.00 | 725681.00 | 951013.00 | 501333.00 | 2037607.00 | 2077459.00 | 1885544.00 | 2344261.00 | 1750881.00 | 2128350.00 | 1689917.00 | 1691321.00 | 75077.00 | 949136.00 | 1516399.00 | 463964.00 | 229906.00 | 128879.00 | 154447.00 | 132319.00 | 119592.00 | 2692678.00 | 286768.00 | 2291296.00 | 487264.00 | 1473064.00 | 866977.00 | 2524766.00 | 2299830.00 | 1650189.00 | 254740.00 | 1567491.00 | ||
SPERMIDINE (CAS# 124-20-9); (M+H)+ | 26668.00 | 22147.00 | 11484.00 | 11857.00 | 33789.00 | 17350.00 | 19900.00 | 27090.00 | 56868.00 | 40281.00 | 14028.00 | 41717.00 | 20753.00 | 33194.00 | 28487.00 | 27813.00 | 20726.00 | 39826.00 | 35787.00 | 16588.00 | 35758.00 | 20560.00 | 27631.00 | 21415.00 | 27594.00 | 46148.00 | 78140.00 | 68456.00 | 12130.00 | 64401.00 | 23693.00 | 25660.00 | ||
SPERMINE (CAS# 71-44-3); (M+H)+ | 6881.00 | 5790.00 | 2630.00 | 1406.00 | 5321.00 | 3635.00 | - | 4860.00 | 14407.00 | 11365.00 | 3369.00 | 9210.00 | 3723.00 | 7326.00 | 6671.00 | 5438.00 | 3891.00 | 3932.00 | 9264.00 | 2517.00 | 1666.00 | 3564.00 | 3997.00 | 5468.00 | 4037.00 | 10320.00 | 8389.00 | 18082.00 | 3009.00 | 12770.00 | 7251.00 | 4777.00 | ||
SPHINGANINE (CAS# 764-22-7); (M+H)+ | 5362.00 | 7589.00 | 6650.00 | 3882.00 | 1304.00 | 2468.00 | - | 3896.00 | 3366.00 | 12410.00 | 8362.00 | 8940.00 | 3279.00 | 8320.00 | - | 9113.00 | 6316.00 | - | 15579.00 | 5203.00 | 4095.00 | 1133.00 | 3457.00 | 5192.00 | 4505.00 | 6515.00 | 2451.00 | 5529.00 | 2272.00 | 2518.00 | 3909.00 | 4019.00 | ||
SPHINGANINE (CAS# 764-22-7); (M+NA)+ | 3344.00 | 6507.00 | 4007.00 | 3097.00 | 3585.00 | 1973.00 | 1400.00 | 2559.00 | 2308.00 | 9506.00 | 6432.00 | 7785.00 | 2698.00 | 6492.00 | - | 7421.00 | 5725.00 | - | 13354.00 | 4965.00 | - | - | 2746.00 | - | 4463.00 | - | 2480.00 | 4906.00 | - | - | - | 3622.00 | ||
SPHINGOSINE (CAS# 123-78-4); (M+H)+ | 11499.00 | 17761.00 | 14288.00 | 8188.00 | 9469.00 | 4855.00 | 5152.00 | 7907.00 | 7890.00 | 24167.00 | 14683.00 | 20623.00 | 7261.00 | 20563.00 | 7696.00 | 21781.00 | 15756.00 | 2792.00 | 36499.00 | 11689.00 | 11202.00 | 6526.00 | 8473.00 | 12986.00 | 10611.00 | 11758.00 | 6591.00 | 16496.00 | 5541.00 | 8820.00 | 9166.00 | 10968.00 | ||
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] | 3154.00 | 5511.00 | 4022.00 | 2819.00 | 2320.00 | - | - | 1686.00 | 1722.00 | 7605.00 | 4916.00 | 4950.00 | 2418.00 | 5728.00 | 1688.00 | 7308.00 | 4343.00 | - | 10030.00 | 4317.00 | 3205.00 | 1831.00 | 2676.00 | 3676.00 | 2980.00 | - | 1718.00 | 4501.00 | - | 2151.00 | 3321.00 | 2785.00 | ||
SPHINGOSINE (CAS# 123-78-4); (M+NA)+ | - | 19202.00 | 13938.00 | - | 9696.00 | - | - | 7330.00 | 7104.00 | 25654.00 | 16624.00 | 20809.00 | - | 21726.00 | 7839.00 | 24796.00 | 18279.00 | - | 38563.00 | 14458.00 | 11171.00 | - | - | 14764.00 | - | - | - | 15720.00 | 5274.00 | 9213.00 | 10646.00 | 12212.00 | ||
STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+ | 11144.00 | 12982.00 | 13346.00 | 17308.00 | 21538.00 | 14387.00 | 16937.00 | 12332.00 | 18685.00 | 28325.00 | 16438.00 | 24718.00 | 20253.00 | 19113.00 | 20539.00 | 19806.00 | 11317.00 | 12254.00 | 18202.00 | 32098.00 | 24145.00 | 24605.00 | 15784.00 | 30132.00 | 20369.00 | 19297.00 | 11899.00 | 18619.00 | 24023.00 | 14886.00 | 7555.00 | 17644.00 | ||
SUBERIC ACID (CAS# 505-48-6); (M+NA)+ | 4962.00 | 5029.00 | - | 4624.00 | 5100.00 | 6271.00 | 6799.00 | 2790.00 | 4090.00 | 2933.00 | 1761.00 | 4827.00 | 4349.00 | 12300.00 | - | - | 3378.00 | - | 3820.00 | 5396.00 | - | 5038.00 | 4307.00 | 4595.00 | 1155.00 | 9162.00 | - | 1763.00 | - | 5084.00 | - | 4732.00 | ||
SUCROSE (CAS# 57-50-1); (M+NA)+ | 2545.00 | 3855.00 | 2230.00 | 2658.00 | 2430.00 | 2035.00 | 1418.00 | 2781.00 | 3557.00 | 10154.00 | 5632.00 | 2528.00 | 7863.00 | 6452.00 | 1159.00 | 5118.00 | 2075.00 | - | 7555.00 | 3535.00 | 1354.00 | - | 2305.00 | 4450.00 | - | 3061.00 | 3184.00 | 9540.00 | - | 3692.00 | 4764.00 | 2101.00 | ||
TAURINE (CAS# 107-35-7); (M+NA)+ | - | - | - | 1457.00 | - | - | - | 1266.00 | - | - | 1408.00 | - | - | - | - | 1531.00 | 1042.00 | - | - | - | - | - | - | 1673.00 | - | - | 1154.00 | 2101.00 | - | 1196.00 | 1790.00 | - | ||
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ | - | - | - | 2260.00 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | ||
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ | - | - | - | - | 6111.00 | - | - | - | - | - | 1245.00 | - | - | - | - | 2602.00 | - | - | 3178.00 | - | - | - | - | - | 1590.00 | - | - | - | - | - | - | 2161.00 | ||
TERBINAFINE (CAS# 91161-71-6); (M+H)+ | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 86914.00 | - | 47536.00 | - | - | - | - | - | - | - | - | - | ||
TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+ | - | - | 1983.00 | 2563.00 | 6463.00 | 11491.00 | 11360.00 | 5717.00 | 6683.00 | 7826.00 | 4256.00 | 10271.00 | 9308.00 | 6751.00 | 9506.00 | 18258.00 | 14140.00 | 4249.00 | 18006.00 | 8390.00 | 9919.00 | 1462.00 | 8186.00 | 6237.00 | 9376.00 | 13459.00 | - | 2101.00 | - | 4094.00 | - | 3949.00 | ||
TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+ | - | - | 3352.00 | 3979.00 | 10422.00 | 13670.00 | 21233.00 | 11322.00 | 12318.00 | 17870.00 | 7845.00 | 24810.00 | 14556.00 | 10919.00 | 12884.00 | 25842.00 | 29508.00 | 5576.00 | 38988.00 | 16370.00 | 16836.00 | 2999.00 | 15992.00 | 12798.00 | 19822.00 | 37874.00 | 3811.00 | 3971.00 | 3930.00 | 8067.00 | - | 7332.00 | ||
THEOBROMINE (CAS# 83-67-0); (M+H)+ | 1367382.00 | 871532.00 | 445636.00 | 569871.00 | 6136618.00 | 115581.00 | 2903354.00 | 136674.00 | 170772.00 | 1551100.00 | 444576.00 | 314115.00 | - | 29961.00 | 25020.00 | 19346.00 | 67333.00 | 193653.00 | 112019.00 | 446220.00 | 109504.00 | 34367.00 | 313486.00 | - | 76018.00 | 436872.00 | 458110.00 | 1786186.00 | 445911.00 | 136999.00 | 341928.00 | 247187.00 | ||
THEOBROMINE (CAS# 83-67-0); (M+NA)+ | 81614.00 | 110245.00 | 8008.00 | 24322.00 | 93331.00 | 30283.00 | 55952.00 | 7008.00 | 7295.00 | 37370.00 | 34869.00 | 35295.00 | 80858.00 | 30856.00 | 23774.00 | 24491.00 | 26346.00 | 25469.00 | 7315.00 | 46136.00 | 32652.00 | - | 81200.00 | - | 6701.00 | 19843.00 | 35499.00 | 64622.00 | 42093.00 | - | 65372.00 | 11724.00 | ||
THEOPHYLLINE (CAS# 58-55-9); (M+H)+ | 115184.00 | 166109.00 | 72649.00 | 158918.00 | 432547.00 | - | 298349.00 | - | 105269.00 | 293184.00 | 87563.00 | 156970.00 | - | 121303.00 | 122588.00 | 89698.00 | 216604.00 | 179292.00 | 168882.00 | 281664.00 | 507876.00 | - | 243246.00 | 3934172.00 | - | 51397.00 | 2851620.00 | 114765.00 | 501708.00 | - | 93872.00 | 66262.00 | ||
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ | 72046.00 | 112946.00 | 13672.00 | 85825.00 | 247992.00 | 34215.00 | 172691.00 | 19891.00 | 42470.00 | 191799.00 | 34133.00 | 35644.00 | 12240.00 | 25336.00 | 23714.00 | 73260.00 | 64878.00 | 28162.00 | 108414.00 | 37118.00 | 64558.00 | - | 145788.00 | 1270437.00 | - | 33808.00 | 1082725.00 | 84127.00 | 77905.00 | 14032.00 | 77086.00 | 74828.00 | ||
THREONINE (CAS# 72-19-5); (M+H)+[-H2O] | 41515.00 | 40567.00 | 34322.00 | 48195.00 | - | - | - | - | 45428.00 | 44464.00 | - | 41122.00 | - | - | 40781.00 | 37043.00 | 37992.00 | - | 43474.00 | 31259.00 | - | 32769.00 | 39741.00 | - | 36222.00 | - | - | - | 44953.00 | 30368.00 | 47446.00 | 38139.00 | ||
THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] | - | - | - | - | 4916.00 | - | 4532.00 | - | 2962.00 | - | - | 4325.00 | - | 3208.00 | - | 2863.00 | - | 3770.00 | - | - | - | - | - | - | - | 6331.00 | 3697.00 | - | 8551.00 | - | 4826.00 | 6964.00 | ||
THYROXINE (CAS# 51-48-9); (M+H)+ | 8297.00 | 8789.00 | - | 9496.00 | 6308.00 | 8379.00 | 9640.00 | 8137.00 | 10371.00 | 8251.00 | 9694.00 | 7571.00 | 9854.00 | 11143.00 | 9653.00 | 9638.00 | 6907.00 | 3884.00 | 9659.00 | 7672.00 | 8337.00 | 3563.00 | 12393.00 | 5490.00 | 8642.00 | 15441.00 | 9302.00 | 14506.00 | 6937.00 | 8264.00 | 5799.00 | 7016.00 | ||
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ | 2481.00 | 563175.00 | 8651.00 | - | 5693.00 | 614648.00 | 25226.00 | - | - | - | - | - | 41519.00 | 513821.00 | - | 614024.00 | - | 40428.00 | - | 36131.00 | - | 495978.00 | 5370.00 | 497048.00 | - | - | - | 37614.00 | 6376.00 | - | 577547.00 | - | ||
TRYPTOPHAN (CAS# 73-22-3); (M+H)+ | 9824902.00 | 7159216.00 | 4956596.00 | 9329570.00 | 9726383.00 | 9198470.00 | 10700000.00 | 7560048.00 | 10300000.00 | 8926864.00 | 8997582.00 | 9896400.00 | 10100000.00 | 10800000.00 | 11800000.00 | 8421013.00 | 7230176.00 | 5044539.00 | 10100000.00 | 8173920.00 | 7279755.00 | 7695656.00 | 8834693.00 | 8249054.00 | 8656428.00 | 5952472.00 | 6347698.00 | 9330969.00 | 10200000.00 | 9448497.00 | 8174558.00 | 7527533.00 | ||
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ | 640555.00 | 456915.00 | 300202.00 | 459102.00 | 754182.00 | 528210.00 | 693776.00 | 457351.00 | 600375.00 | 568521.00 | 539720.00 | 592816.00 | 589244.00 | 619499.00 | 667425.00 | 504401.00 | 431485.00 | 300097.00 | 599703.00 | 493165.00 | 420141.00 | 465854.00 | 493883.00 | 521624.00 | 501222.00 | 363326.00 | 376045.00 | 590392.00 | 595575.00 | 520047.00 | 476660.00 | 406059.00 | ||
TYROSINE (CAS# 60-18-4); (M+H)+ | - | 8113949.00 | - | - | - | 6530359.00 | - | 7394994.00 | - | - | 7529252.00 | - | 6924026.00 | 7969552.00 | 6871724.00 | 7576400.00 | 5699149.00 | 4045443.00 | 8929320.00 | 5457904.00 | 7334578.00 | 5319463.00 | - | 7415750.00 | 8068919.00 | 6814660.00 | 5482680.00 | 6256778.00 | 6470382.00 | 8858012.00 | 5732450.00 | 5867571.00 | ||
TYROSINE (CAS# 60-18-4); (M+NA)+ | - | 30509.00 | - | - | 38000.00 | 26130.00 | 15526.00 | - | - | 41568.00 | 31247.00 | - | 25759.00 | - | 28683.00 | 28156.00 | 23274.00 | 17287.00 | - | 22345.00 | 29781.00 | 24301.00 | 28934.00 | 30569.00 | - | 31023.00 | - | 30455.00 | 30258.00 | 36293.00 | - | 24549.00 | ||
URATE (CAS# 69-93-2); (M+H)+ | 5193025.00 | 3213210.00 | 3529590.00 | 3527732.00 | 2775791.00 | 2695833.00 | 3057188.00 | 2707058.00 | 2087810.00 | 3637756.00 | 2524198.00 | 4058745.00 | 3106263.00 | 2870665.00 | 3329852.00 | 2805327.00 | 3068926.00 | 1998483.00 | 3080201.00 | 3023444.00 | 3160716.00 | 2017323.00 | 3126381.00 | 2133750.00 | 2203828.00 | 2683425.00 | 2450552.00 | 2926555.00 | 2802138.00 | 3339028.00 | 2338804.00 | 3321975.00 | ||
URIDINE (CAS# 58-96-8); (M+H)+ | 23086.00 | 22247.00 | 9102.00 | 20605.00 | 32306.00 | 25379.00 | 40748.00 | 21365.00 | 8186.00 | 27791.00 | 11544.00 | 21977.00 | 22829.00 | 18215.00 | 13654.00 | 21354.00 | 23577.00 | 18268.00 | 24797.00 | 31021.00 | 18632.00 | 11804.00 | 13212.00 | 10828.00 | 14794.00 | 22668.00 | 11256.00 | 36715.00 | 27724.00 | 24765.00 | 25007.00 | 22686.00 | ||
URIDINE (CAS# 58-96-8); (M+NA)+ | 8747.00 | - | 6783.00 | 10117.00 | - | 11554.00 | 31845.00 | - | - | 15732.00 | - | 9143.00 | - | - | - | - | - | 19950.00 | 13806.00 | 12510.00 | 5765.00 | - | 6089.00 | 21713.00 | 8404.00 | 24764.00 | 5376.00 | - | - | - | 25550.00 | 11389.00 | ||
UROCANATE (CAS# 104-98-3); (M+H)+ | 15472.00 | - | - | - | 20391.00 | 31297.00 | 23228.00 | - | 21978.00 | 15950.00 | 13896.00 | 11733.00 | - | 8898.00 | 26415.00 | - | - | 7929.00 | 23297.00 | 22881.00 | - | - | 15056.00 | - | 11097.00 | - | 10312.00 | 9140.00 | 14939.00 | - | 29058.00 | 5742.00 | ||
URSODIOL (CAS# 128-13-2); (M+NA)+ | 19999.00 | - | 29995.00 | 2461.00 | 68487.00 | 47976.00 | 28360.00 | 21735.00 | 32624.00 | 2670.00 | 42997.00 | - | 34092.00 | 27503.00 | 4049.00 | - | 24402.00 | - | 69051.00 | - | - | 31324.00 | 95943.00 | 19903.00 | 27422.00 | 3190.00 | 47702.00 | 45860.00 | - | 84118.00 | 20795.00 | 58708.00 | ||
VALINE (CAS# 72-18-4); (M+H)+ | 5354161.00 | 4095027.00 | 6246067.00 | 4822562.00 | 4977866.00 | 5242189.00 | 5522263.00 | 4848305.00 | 4787434.00 | 6506443.00 | 3873584.00 | 6618337.00 | 5851594.00 | 5247323.00 | 6592420.00 | 5480026.00 | 5137946.00 | 4255609.00 | 5352374.00 | 4329039.00 | 6092764.00 | 5710602.00 | 5661198.00 | 6461534.00 | 4231730.00 | 4447436.00 | 2697742.00 | 4856315.00 | 5873730.00 | 6001961.00 | 5445213.00 | 4629458.00 | ||
VALINE (CAS# 72-18-4); (M+NA)+ | 10690.00 | 11678.00 | 16538.00 | 7608.00 | - | 8641.00 | 11707.00 | 4753.00 | 10777.00 | 8678.00 | 14256.00 | 8566.00 | 10959.00 | 6893.00 | 6637.00 | 20776.00 | 8411.00 | 11714.00 | 10252.00 | 6756.00 | 8943.00 | - | 12675.00 | 8848.00 | 10634.00 | 11624.00 | 11819.00 | 7496.00 | 7664.00 | 10433.00 | 12777.00 | 2977.00 | ||
XANTHINE (CAS# 69-89-6); (M+H)+ | - | - | 14966.00 | - | - | 51172.00 | 55511.00 | 53560.00 | 32044.00 | - | - | - | - | 114001.00 | - | - | 62190.00 | 40254.00 | 86158.00 | 52222.00 | 50711.00 | - | - | - | - | - | - | - | - | 1701.00 | 52370.00 | 52134.00 | ||
XANTHOSINE (CAS# 146-80-5); (M+H)+ | - | 1089.00 | - | 1881.00 | - | 2323.00 | - | - | 1113.00 | 1367.00 | - | - | - | 3616.00 | - | 1347.00 | - | - | - | - | 2449.00 | - | 1312.00 | 1602.00 | 1827.00 | 1979.00 | 1265.00 | - | 1419.00 | - | - | 1618.00 | ||
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ | - | - | - | - | - | 3620.00 | 4833.00 | 5952.00 | - | - | - | - | 3620.00 | 9189.00 | 4949.00 | 7413.00 | - | - | - | - | - | 3722.00 | - | - | 1596.00 | 2868.00 | 1292.00 | - | 2179.00 | 4972.00 | - | 3143.00 | ||
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ | 1336463.00 | 1858906.00 | 778973.00 | 1678909.00 | 1630622.00 | 1609960.00 | 1786019.00 | 1734358.00 | 1825761.00 | 1742676.00 | 1810453.00 | 1834706.00 | 1777399.00 | 1736855.00 | 1795056.00 | 1730372.00 | 1512408.00 | 1203661.00 | 1839652.00 | 1804476.00 | 1677848.00 | 1715118.00 | 1723035.00 | 1679078.00 | 1717308.00 | 1692047.00 | 1067115.00 | 1836891.00 | 1767266.00 | 1837170.00 | 2008896.00 | 1947775.00 |
Factors:
F1 | Pair:Pair 1 | Timepoint:T0 | Treatment response:No |
F2 | Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes |
F3 | Pair:Pair 1 | Timepoint:T2 | Treatment response:No |
F4 | Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes |
F5 | Pair:Pair 2 | Timepoint:T0 | Treatment response:No |
F6 | Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes |
F7 | Pair:Pair 2 | Timepoint:T2 | Treatment response:No |
F8 | Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes |
F9 | Pair:Pair 3 | Timepoint:T0 | Treatment response:No |
F10 | Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes |
F11 | Pair:Pair 3 | Timepoint:T2 | Treatment response:No |
F12 | Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes |
F13 | Pair:Pair 4 | Timepoint:T0 | Treatment response:No |
F14 | Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes |
F15 | Pair:Pair 4 | Timepoint:T2 | Treatment response:No |
F16 | Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes |
F17 | Pair:Pair 5 | Timepoint:T0 | Treatment response:No |
F18 | Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes |
F19 | Pair:Pair 5 | Timepoint:T2 | Treatment response:No |
F20 | Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes |
F21 | Pair:Pair 6 | Timepoint:T0 | Treatment response:No |
F22 | Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes |
F23 | Pair:Pair 6 | Timepoint:T2 | Treatment response:No |
F24 | Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes |
F25 | Pair:Pair 7 | Timepoint:T0 | Treatment response:No |
F26 | Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes |
F27 | Pair:Pair 7 | Timepoint:T2 | Treatment response:No |
F28 | Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes |
F29 | Pair:Pair 8 | Timepoint:T0 | Treatment response:No |
F30 | Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes |
F31 | Pair:Pair 8 | Timepoint:T2 | Treatment response:No |
F32 | Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes |
F33 | Pair:Pooled | Timepoint:Pooled | Treatment response:Pooled |