Data for ST000775   

(Analysis AN001223): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structureAll dataF1F2F3F4F5F6F7F8F9F10F11F12F13F14F15F16F17F18F19F20F21F22F23F24F25F26F27F28F29F30F31F32F33
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:

F1Pair:Pair 1 | Timepoint:T0 | Treatment response:No
F2Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes
F3Pair:Pair 1 | Timepoint:T2 | Treatment response:No
F4Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes
F5Pair:Pair 2 | Timepoint:T0 | Treatment response:No
F6Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes
F7Pair:Pair 2 | Timepoint:T2 | Treatment response:No
F8Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes
F9Pair:Pair 3 | Timepoint:T0 | Treatment response:No
F10Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes
F11Pair:Pair 3 | Timepoint:T2 | Treatment response:No
F12Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes
F13Pair:Pair 4 | Timepoint:T0 | Treatment response:No
F14Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes
F15Pair:Pair 4 | Timepoint:T2 | Treatment response:No
F16Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes
F17Pair:Pair 5 | Timepoint:T0 | Treatment response:No
F18Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes
F19Pair:Pair 5 | Timepoint:T2 | Treatment response:No
F20Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes
F21Pair:Pair 6 | Timepoint:T0 | Treatment response:No
F22Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes
F23Pair:Pair 6 | Timepoint:T2 | Treatment response:No
F24Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes
F25Pair:Pair 7 | Timepoint:T0 | Treatment response:No
F26Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes
F27Pair:Pair 7 | Timepoint:T2 | Treatment response:No
F28Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes
F29Pair:Pair 8 | Timepoint:T0 | Treatment response:No
F30Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes
F31Pair:Pair 8 | Timepoint:T2 | Treatment response:No
F32Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes
F33Pair:Pooled | Timepoint:Pooled | Treatment response:Pooled
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