Data for ST000775   

(Analysis AN001222): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structureAll dataF1F2F3F4F5F6F7F8F9F10F11F12F13F14F15F16F17F18F19F20F21F22F23F24F25F26F27F28F29F30F31F32F33
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-
- - 2044.00 2271.00 4051.00 - 2640.00 - 2576.00 2850.00 2411.00 - - 2930.00 2958.00 2160.00 2272.00 2096.00 2124.00 3206.00 2518.00 2385.00 - 2762.00 2341.00 3374.00 - 3838.00 - 5597.00 3177.00 2501.00
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-
- 2819.00 1444.00 - 2733.00 2781.00 4537.00 - - - 1993.00 1846.00 2080.00 - 1803.00 - - - 1888.00 - 1944.00 - 4384.00 - - 2374.00 - - 2200.00 1992.00 5072.00 1047.00
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-
- - - - - - - - - 7572.00 17107.00 - - - - - - - - - - 3278.00 - 10816.00 - 6877.00 - 5620.00 - - - -
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-
8357.00 14455.00 21007.00 27979.00 36342.00 43910.00 34436.00 37152.00 44292.00 47847.00 46405.00 42928.00 27024.00 35474.00 33280.00 32830.00 24465.00 28585.00 41445.00 36196.00 29505.00 51766.00 24117.00 44914.00 39085.00 39405.00 16986.00 49491.00 13992.00 42168.00 18322.00 38451.00
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-
345975.00 571477.00 913386.00 1124540.00 1390120.00 1743015.00 1335007.00 1392022.00 1841045.00 2035738.00 1996292.00 1933776.00 1186313.00 1510916.00 1454503.00 1417532.00 996641.00 1227933.00 1775936.00 1487405.00 1170007.00 2227731.00 1047785.00 1943971.00 1541338.00 1480357.00 609598.00 1854742.00 469190.00 1423718.00 609636.00 1553068.00
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-
15181.00 51579.00 26672.00 79979.00 49270.00 75875.00 35171.00 75728.00 75765.00 120936.00 126198.00 71956.00 35349.00 79756.00 47935.00 44396.00 14788.00 25037.00 57692.00 58398.00 38695.00 134841.00 22686.00 82268.00 66467.00 57714.00 - 176771.00 16581.00 48224.00 43166.00 56537.00
1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)-
- - - - - - - - 110109.00 - 93072.00 - - - - - - - - - - - - - - - - - - - - -
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-
9648.00 13289.00 5477.00 10294.00 9922.00 8379.00 10061.00 8441.00 7521.00 11549.00 5925.00 8500.00 8145.00 9641.00 5088.00 8558.00 2772.00 10399.00 8032.00 11081.00 9807.00 10220.00 8544.00 6909.00 11198.00 14591.00 13708.00 14212.00 9420.00 10370.00 11704.00 8522.00
1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)-
2824.00 4355.00 1531.00 2594.00 - - 3991.00 - - 3123.00 - 3274.00 - 2900.00 - 2420.00 - 2680.00 - 2925.00 3214.00 - - - 2315.00 - 2845.00 - 1951.00 - 3239.00 -
1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)-
180996.00 114333.00 67545.00 28943.00 969919.00 18373.00 4347.00 33893.00 12012.00 4110.00 9445.00 3393.00 - - 11858.00 - 3348.00 54542.00 22848.00 101100.00 49767.00 6849.00 93171.00 13279.00 12721.00 51022.00 400253.00 225831.00 53775.00 5009.00 39858.00 18030.00
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-
- - - - - 1300.00 - - - - 2445.00 7213.00 - - - - - - - - - 2052.00 - 2684.00 1534.00 12763.00 - 19677.00 1841.00 12041.00 - 36660.00
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)-
127375.00 84375.00 131099.00 91914.00 - 92853.00 11075.00 - - 125850.00 - 115553.00 92992.00 - 81296.00 - 54240.00 74658.00 - 106017.00 88361.00 - 94128.00 - - 103303.00 66606.00 - 85631.00 121932.00 - 113762.00
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-
412584.00 147681.00 - - 219994.00 173933.00 116704.00 - 65256.00 66807.00 119047.00 82878.00 123259.00 175172.00 - 71589.00 - 79333.00 162259.00 138016.00 94743.00 183676.00 176656.00 222618.00 116626.00 92199.00 199567.00 103519.00 - 81754.00 44430.00 79604.00
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-
606767.00 817738.00 376570.00 603729.00 615618.00 750018.00 737214.00 426890.00 394043.00 17761.00 470312.00 16995.00 555312.00 364460.00 667001.00 19959.00 498563.00 584532.00 18235.00 623114.00 296136.00 103073.00 365743.00 46873.00 704300.00 600307.00 753035.00 378947.00 630363.00 30822.00 406932.00 729501.00
2-HYDROXYBUTYRATE (CAS# ); (M-H)-
33151.00 20766.00 20427.00 23606.00 24517.00 27391.00 41639.00 40241.00 22101.00 48827.00 23655.00 31402.00 36139.00 49516.00 27316.00 35205.00 14290.00 21476.00 31929.00 29576.00 46573.00 69135.00 29507.00 62003.00 33235.00 62697.00 50214.00 46103.00 29481.00 46290.00 33552.00 34434.00
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-
21627.00 22836.00 6972.00 17232.00 22003.00 20180.00 20952.00 9640.00 18695.00 11537.00 16072.00 17985.00 15513.00 19005.00 15767.00 - - 12780.00 5986.00 22321.00 15102.00 5953.00 12332.00 12466.00 22295.00 47132.00 23373.00 23140.00 14768.00 8298.00 20815.00 14305.00
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-
- - 2327.00 - 11659.00 12114.00 - - 9449.00 17034.00 16424.00 - - 16680.00 - 9958.00 - 14097.00 8996.00 17899.00 15095.00 20544.00 19138.00 2116.00 16414.00 13177.00 - 19918.00 - - - -
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-
78659.00 113097.00 95925.00 79056.00 136568.00 117210.00 134340.00 126160.00 86714.00 174039.00 89858.00 127569.00 62267.00 130618.00 68731.00 107048.00 33686.00 90145.00 109983.00 88339.00 129886.00 126596.00 100363.00 199292.00 93598.00 103914.00 89706.00 119843.00 65689.00 129346.00 112826.00 83046.00
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-...
- - - - 2504.00 - - - - - - - - - - - - - - - - - - - - - - - - - - -
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)-
3493575.00 3750578.00 2299252.00 2529542.00 3932330.00 6768446.00 5039242.00 5117210.00 1032074.00 3525723.00 1220069.00 3479625.00 3014838.00 2168270.00 2731064.00 5513551.00 607319.00 1798915.00 2555588.00 2067959.00 396720.00 13487.00 475363.00 29626.00 462561.00 1121626.00 792257.00 714190.00 3756975.00 327266.00 6431919.00 318815.00
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-
62371.00 97139.00 54122.00 77392.00 74679.00 75920.00 36881.00 78132.00 68463.00 81148.00 38137.00 63505.00 60777.00 68975.00 53183.00 78794.00 9543.00 51471.00 75137.00 69635.00 93135.00 91664.00 58471.00 162578.00 67747.00 153088.00 88112.00 83024.00 80906.00 75678.00 94459.00 97384.00
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-
10532.00 22379.00 6693.00 15671.00 10033.00 8968.00 12348.00 9776.00 14499.00 8547.00 9398.00 11650.00 11421.00 14835.00 10302.00 8347.00 4631.00 14181.00 8625.00 9387.00 11026.00 10638.00 8610.00 6821.00 12926.00 11657.00 16374.00 10320.00 12707.00 12570.00 19906.00 8197.00
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)-
- - - - - - - - - - - - - - - - - - - - - 9683.00 - 26163.00 - - - - - - - -
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-
32461.00 - 13417.00 - - - - 2646.00 13428.00 - 10611.00 - - - - - 37295.00 - - 57285.00 162440.00 - 142467.00 - - - - - 18768.00 - 53304.00 -
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)-
- - - - - - - - - - - - - - - - - - - - - - - - - 6672.00 - - 6887.00 - - -
3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)-
- 1716.00 - 1072.00 - - - 2120.00 - 1306.00 - - - 1743.00 - - - - - - - - - - - - - - - 1679.00 - -
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-
21797.00 22836.00 6972.00 17247.00 22003.00 20180.00 20824.00 9707.00 18695.00 11537.00 17314.00 17985.00 15513.00 21917.00 14700.00 - - 12780.00 6005.00 22321.00 15102.00 4893.00 12332.00 15031.00 22295.00 47132.00 23362.00 24150.00 14768.00 8200.00 19611.00 15756.00
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-
- - - - 4811.00 - - 3709.00 - 3735.00 - - - 6553.00 3817.00 - - 2687.00 - - 3511.00 4100.00 - - - 6769.00 5098.00 - - 4151.00 3211.00 3388.00
3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)-
180996.00 114062.00 67447.00 113941.00 969919.00 18373.00 368350.00 33893.00 45015.00 164484.00 46346.00 - - - 11858.00 - - 72314.00 4878.00 101100.00 17714.00 6849.00 44092.00 13279.00 12721.00 54352.00 400247.00 225831.00 73642.00 4920.00 39858.00 18030.00
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-
15460.00 32036.00 12287.00 22321.00 24527.00 - 28674.00 - 11381.00 22482.00 15260.00 - - - - 21901.00 6740.00 15777.00 25378.00 22183.00 15636.00 25595.00 18887.00 - 25205.00 53874.00 25865.00 43697.00 15644.00 29794.00 - 18943.00
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-
- - - - - 2921419.00 - - 6426.00 9897.00 7623542.00 9327075.00 7597.00 - 8556445.00 2571746.00 3146575.00 - 211404.00 - - - - 13500000.00 2722.00 - 12881.00 - - 2604.00 7547375.00 -
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-
10544.00 22320.00 6791.00 15707.00 9985.00 8634.00 11380.00 9776.00 14292.00 8547.00 10549.00 10678.00 11157.00 15024.00 10440.00 8061.00 4447.00 13996.00 8955.00 9387.00 11073.00 10872.00 8371.00 6821.00 12926.00 10379.00 16817.00 10320.00 12084.00 12318.00 19840.00 7888.00
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-
18603.00 1257.00 11097.00 2701.00 2707.00 - 29889.00 - 1896.00 77966.00 3891.00 1088.00 1847.00 4120.00 - 2244.00 - 2363.00 2026.00 1857.00 7523.00 1405.00 21373.00 - - 2641.00 1837.00 2163.00 6821.00 3440.00 11652.00 1315.00
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-
2089143.00 2205483.00 2411359.00 1726911.00 3110124.00 4403175.00 3365932.00 2754395.00 2163998.00 3561111.00 2545038.00 3649938.00 3349688.00 4349481.00 3518382.00 3441594.00 1234189.00 1958816.00 3687027.00 2454799.00 3676823.00 4452023.00 2782967.00 5736005.00 2644016.00 2794217.00 2081596.00 4023951.00 2056502.00 3700590.00 3434258.00 2754108.00
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-
2089062.00 2205043.00 2411315.00 1726888.00 3110124.00 4400970.00 3366585.00 2754221.00 2164160.00 3560798.00 2544812.00 3649656.00 3349567.00 4349921.00 3518449.00 3441594.00 1234168.00 1958735.00 3686881.00 2454543.00 3676832.00 4451810.00 2781763.00 5735796.00 2644365.00 2794095.00 2081508.00 4023862.00 2056461.00 3700412.00 3438191.00 2753883.00
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-
16431.00 22082.00 11657.00 17137.00 28596.00 26731.00 26960.00 27141.00 25300.00 28021.00 28846.00 26852.00 23858.00 31799.00 23536.00 24956.00 8357.00 24683.00 22428.00 29227.00 27738.00 27942.00 23652.00 27432.00 27276.00 28676.00 24559.00 29454.00 14555.00 28429.00 28282.00 28419.00
4-NITROPHENOL (CAS# 100-02-7); (M-H)-
75738.00 88847.00 59659.00 72713.00 89301.00 84630.00 83015.00 88974.00 75955.00 86910.00 84339.00 112506.00 243735.00 94492.00 78315.00 84319.00 26079.00 83907.00 77716.00 99006.00 94057.00 101513.00 73996.00 97428.00 95557.00 101068.00 90933.00 104514.00 53795.00 104242.00 95732.00 91836.00
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-
42280.00 - - 39104.00 76452.00 43927.00 135017.00 - - - - - - - - - - - - - - 54119.00 - 93999.00 65331.00 71547.00 151168.00 - 214978.00 47462.00 330409.00 37424.00
5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-
- - - - - - - 4485.00 - - - - 1909.00 - - - - 1582.00 2730.00 - 4028.00 3916.00 2263.00 - 1148.00 2697.00 - - - - - 1047.00
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)-
- - - - - - - - 520970.00 - 84283.00 - - - - - - - - - - - - - - - - - - - - -
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-
5145.00 4035.00 4737.00 7233.00 6183.00 - - 5704.00 - 6024.00 4512.00 - 5487.00 - 5901.00 - 1924.00 - 6447.00 7998.00 4044.00 8778.00 4284.00 7781.00 6478.00 - 9143.00 12006.00 6157.00 8001.00 5714.00 5851.00
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-
- 1484.00 1033.00 - 3374.00 - 3096.00 - - 2617.00 - 2309.00 - - - - - 1313.00 1319.00 - 2358.00 - 2253.00 - - - 1363.00 - - - - -
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-
- - 12385.00 - - - 20947.00 - - - - 31237.00 16841.00 46976.00 - - 8979.00 15734.00 - 21822.00 24616.00 - 21553.00 24920.00 - - 19128.00 - - - 16846.00 -
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-
- - - - 4811.00 - - 3709.00 - 3735.00 - - - 6553.00 3817.00 - - 2738.00 - - 3511.00 4100.00 - - - 6769.00 5098.00 - - 4140.00 3211.00 3388.00
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)-
- - - - - 57917.00 - - - - 227840.00 201818.00 - - 197524.00 71565.00 50867.00 - - - - - - 233536.00 - - - - - - 122739.00 -
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-
- - - - - - - - 27311.00 - - - - - - - - 22146.00 - - - - - - - - 31900.00 - - 6937.00 - -
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-
21797.00 22836.00 6972.00 17247.00 22003.00 20180.00 20824.00 9707.00 18695.00 11537.00 17314.00 17985.00 15513.00 21917.00 14700.00 - - 12780.00 6005.00 22321.00 15102.00 4893.00 12332.00 15031.00 22295.00 47132.00 23362.00 24150.00 14768.00 8200.00 19452.00 15756.00
ALLANTOIN (CAS# 97-59-6); (M-H)-
- - - 5757.00 - - - - - - - - - - - - - - - - - - 1061.00 - - - - - - - - -
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]
65453.00 94822.00 45902.00 75769.00 70874.00 73314.00 79716.00 78132.00 71589.00 75770.00 62578.00 55514.00 59801.00 57595.00 53183.00 81058.00 9400.00 52218.00 75137.00 68056.00 93135.00 91664.00 59345.00 161955.00 68126.00 153088.00 106880.00 83147.00 73838.00 90754.00 91114.00 78458.00
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-
30485.00 20766.00 21293.00 23606.00 - 42638.00 41639.00 40241.00 22101.00 48827.00 23655.00 31402.00 36139.00 49516.00 27316.00 35205.00 15211.00 22303.00 31929.00 29576.00 46573.00 70132.00 30580.00 62003.00 33235.00 62697.00 50214.00 46103.00 29481.00 46290.00 33552.00 34434.00
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-
908925.00 844368.00 864755.00 1609616.00 1414709.00 1469798.00 1392474.00 1015429.00 1490619.00 1641372.00 1151993.00 1683410.00 1458845.00 1512411.00 1291263.00 1581664.00 1263717.00 1148503.00 1613914.00 1329805.00 1453060.00 1551841.00 1202419.00 1386515.00 1596954.00 1628355.00 1556411.00 1387032.00 1414060.00 1594860.00 1559340.00 1573210.00
ARABITOL (CAS# 7643-75-6); (M+HCOO)-
- 22626.00 - 15583.00 7862.00 - 5169.00 - 4123.00 16715.00 5813.00 - - - - - 3135.00 9585.00 5459.00 11115.00 11218.00 - 7959.00 - - - - 16691.00 12455.00 - 13433.00 -
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-
10748.00 19747.00 14897.00 46728.00 46422.00 72469.00 43894.00 33010.00 64944.00 62644.00 40292.00 57482.00 42187.00 54844.00 38352.00 43327.00 20710.00 27045.00 57392.00 42829.00 55173.00 64214.00 36566.00 51208.00 52815.00 88061.00 40749.00 39441.00 40238.00 41253.00 83384.00 59205.00
ARACHIDONATE (CAS# 506-32-1); (M-H)-
1765928.00 1762078.00 965576.00 1586039.00 1769625.00 1685776.00 1772827.00 1926537.00 1798663.00 1718027.00 1505402.00 1635422.00 1596473.00 2099590.00 1686652.00 1858583.00 734360.00 937584.00 1832101.00 1355158.00 1968530.00 2038344.00 1357454.00 1838644.00 1844170.00 2596798.00 2393098.00 2810294.00 927930.00 1936493.00 1831606.00 2353915.00
AZELAIC ACID (CAS# 123-99-9); (M-H)-
33441.00 34241.00 33028.00 34238.00 44500.00 44916.00 47472.00 42038.00 40490.00 45961.00 33064.00 45570.00 37512.00 99138.00 53355.00 38001.00 19674.00 35753.00 38729.00 52275.00 41991.00 45389.00 32567.00 45833.00 40241.00 63927.00 51457.00 47361.00 38768.00 53166.00 49101.00 41213.00
BEHENIC ACID (CAS# 112-85-6); (M-H)-
7907.00 22518.00 23823.00 39712.00 48686.00 76711.00 42901.00 46044.00 83989.00 51197.00 42570.00 51798.00 37009.00 61972.00 46446.00 51280.00 20869.00 28288.00 109330.00 43636.00 42252.00 62115.00 41423.00 50681.00 56284.00 59295.00 30345.00 48656.00 31203.00 42938.00 68052.00 81823.00
BENZOATE (CAS# 65-85-0); (M-H)-
10541.00 22301.00 6791.00 15707.00 9985.00 8634.00 11380.00 9776.00 14292.00 8547.00 10520.00 10678.00 11157.00 14980.00 10440.00 8063.00 4447.00 13996.00 8955.00 9387.00 11073.00 10877.00 8315.00 7440.00 12926.00 10379.00 16856.00 10320.00 12084.00 12318.00 19840.00 7888.00
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-
- - - - - - - - - 27127.00 - - - 29049.00 - - 11226.00 - 34895.00 - - - - - - 21051.00 - - - - 29510.00 -
BILIVERDIN (CAS# 114-25-0); (M-H)-
1386.00 2529.00 - 3396.00 - 2615.00 2424.00 4508.00 - 2073.00 - 2411.00 - 1464.00 1418.00 1013.00 - - - 1403.00 3268.00 - 1340.00 3409.00 3605.00 5327.00 6795.00 2181.00 2398.00 - 1620.00 2437.00
CATECHOL (CAS# 120-80-9); (M-H)-
17060.00 24873.00 12478.00 7266.00 68566.00 16246.00 89720.00 16206.00 37264.00 32065.00 37797.00 6384.00 12581.00 15414.00 5345.00 11457.00 3218.00 24297.00 7152.00 23545.00 11114.00 13240.00 25144.00 - 22621.00 21045.00 16751.00 71107.00 19971.00 32527.00 34934.00 27077.00
CELLOBIOSE (CAS# 528-50-7); (M+CL)-
- - - - - - - - - 27127.00 - - - 29049.00 - - 11226.00 - 34895.00 - - - - - - 21051.00 - - - - 29510.00 -
CHOLATE (CAS# 81-25-4); (M+CL)-
- - 2285.00 - - - - - 1786.00 - 7861.00 - 2159.00 - 9722.00 - - - 5503.00 - - - 5320.00 - - - - - - - - -
CHOLATE (CAS# 81-25-4); (M-H)-
- 2015.00 45544.00 8747.00 - 5891.00 3779.00 6608.00 35658.00 18871.00 155904.00 18479.00 39782.00 4527.00 180601.00 11169.00 1505.00 - 143775.00 2884.00 - 2654.00 116022.00 4574.00 - 4311.00 3751.00 13315.00 1049.00 16564.00 3957.00 11890.00
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-
112093.00 142818.00 54204.00 409051.00 175583.00 245069.00 250704.00 112341.00 304555.00 294597.00 155164.00 495561.00 270917.00 302580.00 212572.00 215950.00 126669.00 90448.00 369115.00 159649.00 313988.00 193189.00 194618.00 215070.00 481420.00 153444.00 272191.00 111267.00 314447.00 186227.00 794202.00 442692.00
CIS-ACONITATE (CAS# 585-84-2); (M-H)-
273764.00 323083.00 628444.00 354276.00 350799.00 302067.00 354423.00 264978.00 261549.00 444365.00 330570.00 580308.00 228293.00 329818.00 257155.00 390657.00 375607.00 225882.00 611713.00 275933.00 313463.00 423162.00 441364.00 427208.00 332742.00 685699.00 436280.00 346470.00 347990.00 418019.00 332039.00 336853.00
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-
11000000.00 10000000.00 7396259.00 17600000.00 13200000.00 14100000.00 14900000.00 9175349.00 18600000.00 18500000.00 12400000.00 21500000.00 16200000.00 16600000.00 12700000.00 16300000.00 11800000.00 11500000.00 17800000.00 14600000.00 15500000.00 11900000.00 13600000.00 11800000.00 17500000.00 26200000.00 17000000.00 12700000.00 17100000.00 15000000.00 19500000.00 16700000.00
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-
423722.00 481299.00 327855.00 435416.00 540753.00 554749.00 550076.00 555605.00 526450.00 557910.00 573388.00 563130.00 521914.00 567860.00 521322.00 544153.00 244924.00 525986.00 460312.00 577193.00 568128.00 558494.00 491625.00 567178.00 605588.00 592312.00 552627.00 596424.00 421338.00 607430.00 606135.00 593783.00
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-
796044.00 912069.00 611279.00 791511.00 942518.00 939404.00 975522.00 996848.00 943667.00 994544.00 1013680.00 1024521.00 920267.00 1024847.00 941093.00 957338.00 432466.00 901976.00 821574.00 1033738.00 1029917.00 1000568.00 889397.00 983351.00 1023351.00 1007147.00 904124.00 1000165.00 656567.00 948666.00 972134.00 916514.00
CITRAMALATE (CAS# 2306-22-1); (M-H)-
31910.00 126792.00 35358.00 53357.00 15696.00 - 21310.00 - 32358.00 57517.00 32300.00 40446.00 - 72655.00 - 45923.00 12184.00 - 67410.00 - - 32702.00 21328.00 39312.00 - 32289.00 38612.00 80677.00 18060.00 50691.00 33292.00 43398.00
CITRATE (CAS# 77-92-9); (M-H)-
5503934.00 5868838.00 8218481.00 6045525.00 7429015.00 7123876.00 7473465.00 7276918.00 6216418.00 6626011.00 6708971.00 7270895.00 6586838.00 5816621.00 5977430.00 5883988.00 3392491.00 5811701.00 5991621.00 7481940.00 6039081.00 6191322.00 6915558.00 6058043.00 6700839.00 9009253.00 7148291.00 6596480.00 10700000.00 7322222.00 7647425.00 5878857.00
CITRULLINE (CAS# 372-75-8); (M-H)-
13297.00 - 17914.00 17977.00 26861.00 23679.00 30395.00 26628.00 27189.00 21709.00 18645.00 17550.00 18774.00 14456.00 24589.00 - 8669.00 25894.00 16533.00 29146.00 17647.00 47707.00 24262.00 64518.00 27812.00 34299.00 29906.00 41199.00 - 29006.00 25286.00 26692.00
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-
- 2819.00 1444.00 1129.00 2733.00 2781.00 4537.00 - - - 1993.00 1846.00 2080.00 - 1803.00 - - - 1185.00 - 1309.00 - 4384.00 - - 2374.00 - - 2200.00 1992.00 5072.00 1047.00
CORTISOL (CAS# 50-23-7); (M+CL)-
15032.00 22258.00 16048.00 14175.00 21311.00 33103.00 35989.00 30363.00 14724.00 9741.00 27967.00 23213.00 30151.00 - 22193.00 19975.00 8751.00 14780.00 51678.00 21298.00 23317.00 31996.00 26298.00 43270.00 43050.00 73265.00 28852.00 35982.00 21945.00 54327.00 54048.00 34632.00
CORTISOL (CAS# 50-23-7); (M+HCOO)-
100134.00 136147.00 101043.00 88250.00 126325.00 182353.00 200909.00 169203.00 89437.00 56832.00 169435.00 138009.00 179042.00 43237.00 130043.00 118250.00 54744.00 98857.00 307432.00 121572.00 135281.00 190038.00 157092.00 239761.00 233377.00 391323.00 152851.00 192170.00 117494.00 265917.00 254934.00 175865.00
CORTISONE (CAS# 53-06-5); (M+CL)-
5144.00 4612.00 4636.00 5261.00 11384.00 15526.00 11363.00 17336.00 7766.00 6283.00 10154.00 12101.00 11142.00 - 10436.00 11737.00 3773.00 6691.00 12647.00 11451.00 9326.00 11976.00 8443.00 13108.00 13931.00 16599.00 10867.00 15272.00 6784.00 21666.00 13227.00 16793.00
CORTISONE (CAS# 53-06-5); (M+HCOO)-
20078.00 17311.00 18853.00 18777.00 34919.00 52581.00 38569.00 54902.00 27651.00 22651.00 33765.00 46744.00 38166.00 - 35253.00 38228.00 14530.00 26317.00 49364.00 43097.00 31886.00 41098.00 27862.00 47087.00 46564.00 55780.00 33933.00 49796.00 20961.00 55924.00 38657.00 53323.00
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-
33441.00 34241.00 33028.00 34238.00 44500.00 44916.00 47472.00 42038.00 40490.00 45961.00 33064.00 46224.00 37512.00 99138.00 53355.00 38001.00 19674.00 32737.00 38729.00 52275.00 41991.00 45389.00 32567.00 45833.00 40241.00 63927.00 51457.00 47361.00 38768.00 53166.00 49101.00 41213.00
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)-
- - - - 7497.00 - - - - - - - - - - - - - - - - - - - - - - - - 14261.00 - -
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-
- 82036.00 50759.00 50996.00 - - - 42587.00 71791.00 60031.00 55610.00 - - - - - 26911.00 57016.00 37781.00 51533.00 48121.00 55173.00 - - 36377.00 - 59806.00 60667.00 38111.00 57416.00 48547.00 57607.00
DECANOATE (CAS# 334-48-5); (M-H)-
6342.00 11789.00 15570.00 18695.00 33539.00 27163.00 27464.00 25408.00 18446.00 40801.00 19620.00 23245.00 17900.00 21860.00 18395.00 23790.00 14208.00 15235.00 23115.00 20378.00 19328.00 39433.00 18295.00 27987.00 27781.00 31407.00 28729.00 26208.00 18604.00 27826.00 21134.00 26866.00
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-
269142.00 - - 307799.00 471434.00 442508.00 493103.00 490681.00 387653.00 626627.00 470878.00 612446.00 322773.00 - 398551.00 - 28104.00 395062.00 96913.00 526842.00 299299.00 565584.00 89877.00 572595.00 393378.00 913231.00 - 595375.00 - 531107.00 591550.00 419550.00
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-
34139.00 - 7984.00 8011.00 12774.00 15790.00 15499.00 19444.00 12799.00 16902.00 10788.00 10022.00 28866.00 23982.00 13988.00 17413.00 4242.00 14680.00 18247.00 20387.00 27367.00 44505.00 17367.00 26865.00 21720.00 34207.00 55710.00 20921.00 3145.00 16210.00 - 19548.00
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-
- - - - - 2641.00 - - - - - - - - - - - - 2552.00 - - 1433.00 6334.00 - - - 2466.00 - - 3904.00 - 2054.00
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-
14518.00 22573.00 52132.00 15968.00 113548.00 77569.00 47183.00 29838.00 45122.00 - 59639.00 - 35141.00 36090.00 22332.00 19712.00 14956.00 30375.00 76797.00 - 13105.00 39321.00 128936.00 32282.00 55279.00 8099.00 108204.00 68458.00 7751.00 134982.00 19114.00 94772.00
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-
- - - 2194.00 - 1809.00 1623.00 - - - 3102.00 - - - - 3068.00 - 1627.00 - 2952.00 - - - - 2038.00 - - - - - 1442.00 2231.00
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-
- 27723.00 - 18433.00 21765.00 - 28721.00 18846.00 14972.00 - 11692.00 11845.00 16088.00 - 15972.00 6132.00 1601.00 15424.00 8566.00 16891.00 23006.00 24426.00 19716.00 14561.00 27080.00 20386.00 20231.00 - 22300.00 20822.00 17107.00 20753.00
DIACETYL (CAS# 431-03-8); (M+HCOO)-
5771.00 54123.00 5168.00 27528.00 - 6883.00 10423.00 9788.00 7215.00 26662.00 7615.00 10035.00 8736.00 27643.00 12847.00 11328.00 - - 10108.00 8490.00 9294.00 50001.00 8268.00 42739.00 8970.00 17188.00 11349.00 51252.00 8829.00 13076.00 10817.00 9604.00
D-LYXOSE (CAS# 1114-34-7); (M-H)-
28709.00 68644.00 21712.00 41382.00 54314.00 34561.00 44100.00 37454.00 49429.00 41752.00 36393.00 34710.00 22078.00 52520.00 21790.00 31962.00 5555.00 43655.00 29796.00 62453.00 33390.00 53135.00 34101.00 53080.00 31102.00 53685.00 42470.00 - 24720.00 58322.00 43035.00 53447.00
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-
- 82036.00 50759.00 53607.00 - - - 42587.00 73131.00 61229.00 55610.00 - - - - - 26911.00 58040.00 37781.00 51533.00 48121.00 55173.00 - - 36377.00 - 59806.00 60667.00 38111.00 57416.00 48547.00 57607.00
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-
829863.00 576282.00 441316.00 691804.00 1654578.00 1221159.00 1757277.00 736534.00 1581290.00 1285625.00 1389355.00 1538811.00 1144283.00 976089.00 1486510.00 832472.00 415665.00 644199.00 1264518.00 950738.00 1182685.00 1598253.00 807739.00 843649.00 2884979.00 2552880.00 3108122.00 1644367.00 920091.00 1806974.00 2379477.00 1947585.00
D-ORNITHINE (CAS# 348-66-3); (M-H)-
12606.00 16923.00 12756.00 17030.00 15822.00 14971.00 15086.00 15128.00 18249.00 15400.00 15059.00 10733.00 16078.00 11107.00 17373.00 - 5310.00 19923.00 7404.00 17331.00 19110.00 24824.00 12348.00 32766.00 19551.00 21532.00 18376.00 22471.00 23249.00 16537.00 16794.00 16935.00
EDTA (CAS# 60-00-4); (M-H)-
- - - - - - - - - - - - - - - - 3068064.00 - - - - - - - - 18300000.00 - - - - - -
ELAIDIC ACID (CAS# 112-79-8); (M-H)-
11000000.00 10000000.00 7396259.00 17600000.00 13200000.00 14100000.00 14900000.00 9175349.00 18600000.00 18500000.00 12400000.00 21500000.00 16200000.00 16600000.00 12700000.00 16300000.00 11800000.00 11500000.00 17800000.00 14600000.00 15500000.00 11900000.00 13600000.00 11800000.00 17500000.00 26200000.00 17000000.00 12700000.00 17100000.00 15000000.00 19500000.00 16700000.00
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-
23753.00 28792.00 19938.00 31452.00 39943.00 41044.00 41263.00 37453.00 37161.00 35833.00 35408.00 36045.00 30199.00 36570.00 30184.00 29187.00 9246.00 28608.00 26117.00 35704.00 36990.00 31003.00 28140.00 36935.00 38270.00 42760.00 33385.00 44972.00 23929.00 44222.00 46951.00 40971.00
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-
354353.00 451294.00 300623.00 419945.00 553094.00 539558.00 542617.00 528858.00 484648.00 551186.00 532572.00 540602.00 416736.00 523944.00 439519.00 450453.00 131850.00 420226.00 369076.00 517470.00 521759.00 477124.00 404389.00 485028.00 491832.00 558080.00 430119.00 539435.00 283000.00 529299.00 526482.00 509335.00
ERUCIC ACID (CAS# 112-86-7); (M-H)-
4907.00 9241.00 7027.00 26545.00 8699.00 23661.00 12305.00 7483.00 19351.00 24225.00 15066.00 43617.00 12219.00 20425.00 10663.00 13126.00 6365.00 7601.00 24907.00 14500.00 20169.00 23752.00 9776.00 20511.00 26023.00 51192.00 16158.00 12815.00 10608.00 10595.00 24781.00 20906.00
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-
3457.00 21602.00 - 13648.00 19270.00 11945.00 28609.00 9392.00 - 20570.00 - 13650.00 12643.00 12749.00 - - 1566.00 22332.00 - 26655.00 79029.00 18080.00 59648.00 - 14099.00 13803.00 11382.00 26219.00 13627.00 13282.00 22681.00 2715.00
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-
- 8354.00 5211.00 6348.00 4407.00 7589.00 5996.00 7951.00 6905.00 7314.00 8571.00 8701.00 7595.00 9190.00 7783.00 9320.00 1642.00 6639.00 - 8449.00 7164.00 10962.00 8616.00 10320.00 7184.00 10026.00 9375.00 8909.00 - 10082.00 9097.00 8422.00
GALACTARATE (CAS# 526-99-8); (M-H)-
5062.00 - 11766.00 - - 6593.00 - 1863.00 3903.00 10592.00 - 6081.00 2338.00 - 8537.00 - 94583.00 4033.00 4419.00 - 1812.00 33133.00 - - - - - - - - 4683.00 -
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-
15911.00 30319.00 16573.00 15126.00 11591.00 11216.00 11263.00 49789.00 11302.00 11593.00 11606.00 9948.00 9690.00 11124.00 8872.00 9024.00 10730.00 10052.00 6895.00 9326.00 8128.00 14220.00 - - 10413.00 57075.00 19188.00 9211.00 18082.00 4776.00 14145.00 8241.00
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-
5771.00 54123.00 5168.00 27528.00 - 6883.00 10423.00 9788.00 7215.00 26662.00 7615.00 10035.00 8736.00 27643.00 12847.00 11328.00 - - 10108.00 8490.00 9294.00 50001.00 8268.00 42739.00 8970.00 17188.00 11349.00 51252.00 8829.00 13076.00 10817.00 9604.00
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-
55174.00 844368.00 864755.00 1609616.00 1414709.00 1469798.00 1392474.00 1015429.00 1490619.00 1641372.00 1151993.00 1683410.00 1458845.00 1512411.00 1291263.00 1581664.00 1263717.00 1148503.00 1613914.00 1329805.00 1453060.00 1551841.00 1202419.00 1386515.00 1596954.00 1628355.00 1556411.00 1387032.00 1414060.00 1594860.00 1626124.00 1573210.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-
1166.00 1509.00 - 1830.00 2172.00 2365.00 2462.00 2423.00 2337.00 2380.00 2569.00 2785.00 - 2410.00 1820.00 1657.00 - 1732.00 1171.00 2459.00 2597.00 2624.00 1206.00 2185.00 2088.00 2893.00 1885.00 2232.00 - 2246.00 1939.00 2029.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-
13074.00 15322.00 12006.00 14173.00 17737.00 19419.00 18673.00 16965.00 17007.00 19162.00 18164.00 18599.00 13770.00 17349.00 14464.00 15017.00 4693.00 15373.00 12979.00 17418.00 17854.00 15812.00 14796.00 17116.00 18141.00 20281.00 15871.00 18242.00 9615.00 22038.00 20614.00 19767.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-
182085.00 222531.00 164095.00 171072.00 267997.00 268863.00 264640.00 265138.00 246492.00 272871.00 264534.00 273935.00 209591.00 263743.00 222125.00 230107.00 71159.00 221614.00 190789.00 260787.00 268220.00 240259.00 207278.00 248846.00 251441.00 289776.00 215239.00 275365.00 137361.00 266296.00 240468.00 246853.00
GLUCARIC ACID (CAS# 87-73-0); (M-H)-
5062.00 - 11766.00 - - 6593.00 - 1863.00 3903.00 10592.00 - 6081.00 2338.00 - 8537.00 - 94583.00 4033.00 4419.00 - 1812.00 33133.00 - - - - - - - - 4683.00 -
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]
5503934.00 - 8218481.00 6045525.00 7429015.00 7123876.00 - - 6216418.00 6626011.00 6708971.00 7270895.00 6586838.00 - 5977430.00 5883988.00 - 5811701.00 5991621.00 - 6039081.00 - 6915558.00 - - - - - - - - 5878857.00
GLUCONIC ACID (CAS# 526-95-4); (M-H)-
- 82036.00 50007.00 50996.00 - - - 42587.00 72251.00 60453.00 55610.00 - - - - - 26911.00 57457.00 36943.00 50941.00 48121.00 55173.00 41755.00 - 35830.00 - 59806.00 60667.00 38111.00 57416.00 48547.00 57607.00
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-
15911.00 30319.00 11553.00 15126.00 11591.00 11216.00 11263.00 49789.00 11302.00 13260.00 11606.00 9948.00 9690.00 11124.00 8872.00 9024.00 10730.00 10052.00 6895.00 9326.00 8128.00 14220.00 - - 10413.00 57075.00 19188.00 9211.00 18082.00 8543.00 14145.00 8241.00
GLUTAMATE (CAS# 56-86-0); (M-H)-
- - - - - - 5367.00 - - - - - - - - - - - - - - - - 18270.00 - 10783.00 - - - - - -
GLUTAMINE (CAS# 56-85-9); (M-H)-
109487.00 91759.00 101179.00 80995.00 147340.00 138599.00 141919.00 148782.00 - 129896.00 132302.00 122139.00 128848.00 121307.00 131232.00 96208.00 70079.00 131986.00 85683.00 128691.00 108630.00 228080.00 111909.00 220050.00 116491.00 151879.00 111216.00 159090.00 90748.00 134691.00 121652.00 120439.00
GLUTARATE (CAS# 110-94-1); (M-H)-
5771.00 54123.00 5168.00 27528.00 - 6883.00 10423.00 9788.00 7215.00 26662.00 7615.00 10035.00 8736.00 27643.00 12847.00 11328.00 - - 10108.00 8490.00 9294.00 50001.00 8268.00 42739.00 8970.00 17188.00 11349.00 51252.00 8829.00 13076.00 10817.00 9604.00
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]
62371.00 - - - - - - - 68463.00 - 38137.00 63505.00 - - - - 9543.00 - - - - 91664.00 - 162578.00 67747.00 - 88112.00 - - 75678.00 94459.00 97384.00
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-
- 23954.00 - 16721.00 30523.00 6954.00 67352.00 - 35215.00 53054.00 5492.00 49076.00 16288.00 9477.00 13735.00 70581.00 6612.00 33932.00 32216.00 38215.00 - 10984.00 14080.00 62820.00 12470.00 52183.00 55637.00 80442.00 5189.00 9601.00 4149.00 10633.00
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)-
- 4161.00 3436.00 4706.00 11485.00 11371.00 - 11702.00 3357.00 9339.00 8082.00 - 6047.00 - - - - - - - - - - 4832.00 8369.00 - 1701.00 - - - - -
HEPTADECANOATE (CAS# 506-12-7); (M-H)-
187403.00 161976.00 95929.00 457558.00 276795.00 407348.00 364090.00 179185.00 340016.00 475529.00 295942.00 478274.00 358678.00 358902.00 381564.00 418082.00 132522.00 151745.00 269132.00 336164.00 406118.00 295921.00 192227.00 233526.00 408577.00 584878.00 416289.00 256411.00 295014.00 491021.00 105984.00 482086.00
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-
- 2710.00 3243.00 9319.00 12711.00 17034.00 12240.00 10805.00 18597.00 14885.00 12891.00 14959.00 10465.00 17322.00 11804.00 12004.00 8364.00 8868.00 14830.00 9933.00 11806.00 17807.00 9854.00 14156.00 11966.00 10364.00 6020.00 13614.00 8928.00 12985.00 11218.00 15290.00
HIPPURATE (CAS# 495-69-2); (M-H)-
72044.00 405096.00 107376.00 37239.00 102423.00 110919.00 70863.00 52747.00 314603.00 405367.00 440595.00 44465.00 139495.00 50306.00 90778.00 50337.00 55555.00 191527.00 119747.00 263402.00 151315.00 133109.00 3414144.00 119982.00 211635.00 268666.00 265341.00 373276.00 171776.00 234550.00 224582.00 298861.00
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-
717887.00 433312.00 444690.00 438564.00 353033.00 462885.00 451346.00 486262.00 467676.00 443771.00 779677.00 433198.00 430300.00 446727.00 461918.00 430401.00 313333.00 582059.00 417080.00 432571.00 435020.00 355186.00 319853.00 330518.00 436691.00 390486.00 196745.00 774086.00 425323.00 479201.00 417846.00 428955.00
HYPOXANTHINE (CAS# 68-94-0); (M-H)-
13679.00 - 15042.00 - 8946.00 - 17515.00 - 29414.00 - - 17081.00 1256.00 - 11739.00 - 8233.00 25419.00 - - - 8974.00 22771.00 - - 16249.00 - 15839.00 - 21808.00 - -
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)-
- 107519.00 - - - - - - 41665.00 4474.00 3971.00 - 3115.00 - 1883.00 - 2010.00 - - - - 20195.00 - - - 625818.00 - - 1459.00 - - -
IBUPROFEN (CAS# 15687-27-1); (M-H)-
- 633130.00 - 1766.00 - 2338.00 - - 66425.00 8886.00 14523.00 - 8308.00 - 7300.00 - 6998.00 - 4482.00 2679.00 - 86160.00 - 1890398.00 4231.00 2569573.00 7434.00 - - - - -
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-
2581.00 - 2470.00 3696.00 12283.00 6140.00 13785.00 5417.00 - 2795.00 6241.00 4634.00 - 3075.00 5363.00 6736.00 - 2701.00 1356.00 5408.00 4460.00 4820.00 11165.00 - 4911.00 4405.00 8044.00 6414.00 5165.00 12405.00 7654.00 5400.00
INOSINE 5^-DIPHOSPHATE (CAS# 86-04-4); (M-H)-
31145.00 30613.00 28341.00 38977.00 32470.00 34293.00 32478.00 31566.00 22828.00 - - - - 22877.00 40108.00 - 26120.00 40439.00 31995.00 35936.00 34994.00 - 41464.00 27387.00 43209.00 40441.00 39256.00 - 39428.00 33805.00 - -
INOSINE (CAS# 58-63-9); (M+CL)-
- - - - - - - - - - - - - - - - - - - - - - - - - - 36282.00 - - - - -
INOSINE (CAS# 58-63-9); (M-H)-
- - - - - - - - 7242.00 - - - - - - - - - - - - - 1618.00 - - - 4532.00 - - - - -
ISOCITRATE (CAS# 320-77-4); (M-H)-
5659894.00 5868838.00 8218481.00 6045525.00 7433212.00 7034502.00 7503930.00 7246474.00 5801871.00 6342468.00 6153647.00 7380796.00 6068872.00 5313862.00 6237608.00 5483624.00 410526.00 5859255.00 6303095.00 7465843.00 5545784.00 6844846.00 6216914.00 6025160.00 5989514.00 9257870.00 8563341.00 6512887.00 10700000.00 6952894.00 8437579.00 5752022.00
ISOLEUCINE (CAS# 73-32-5); (M-H)-
210471.00 - 176723.00 204612.00 309392.00 289511.00 279952.00 287443.00 252228.00 314670.00 - 302406.00 254376.00 301104.00 - 271201.00 72694.00 206964.00 213762.00 199908.00 268081.00 266602.00 250587.00 318199.00 237968.00 92478.00 128373.00 293143.00 127188.00 328340.00 - 238612.00
KYNURENINE (CAS# 343-65-7); (M-H)-
10423.00 16257.00 10152.00 15523.00 12541.00 8379.00 13372.00 10769.00 8077.00 13251.00 6621.00 12256.00 8082.00 13288.00 9488.00 11278.00 2544.00 6624.00 8588.00 10424.00 11187.00 5970.00 9065.00 - 10527.00 12043.00 9290.00 14440.00 7380.00 14607.00 9032.00 10326.00
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-
30938.00 37417.00 28300.00 30971.00 37697.00 46353.00 43573.00 44072.00 43034.00 47752.00 46251.00 48558.00 38124.00 49435.00 41270.00 44713.00 14531.00 38547.00 33849.00 47284.00 48880.00 45256.00 40968.00 - 47433.00 49420.00 41962.00 48928.00 28972.00 45937.00 47321.00 38414.00
LACTOSE (CAS# 63-42-3); (M+CL)-
- - - - - - - - - 27127.00 - - - 29049.00 - - 11226.00 - 34895.00 - - - - - - 21051.00 - - - - 29510.00 -
L-ARGININE (CAS# 74-79-3); (M-H)-
- - - - - 2971.00 2731.00 4538.00 3486.00 2716.00 2992.00 - 3168.00 - 3440.00 3634.00 - - 2612.00 - 2498.00 - - 4830.00 3642.00 - 3813.00 3677.00 1935.00 3206.00 - -
LAURIC ACID (CAS# 143-07-7); (M-H)-
56106.00 98061.00 67475.00 121950.00 157498.00 132376.00 151414.00 94503.00 170811.00 273508.00 122052.00 172028.00 100295.00 115958.00 91838.00 110763.00 68919.00 106429.00 107006.00 140732.00 98588.00 147480.00 97949.00 126555.00 159983.00 152176.00 150884.00 155653.00 108981.00 200002.00 145248.00 207360.00
L-CARNITINE (CAS# 541-15-1); (M+CL)-
- - - - - - - - - - - - 6636.00 - - - - - - - - - - - - - - - - - - -
LEUCINE (CAS# 328-39-2); (M-H)-
210471.00 - 176723.00 204612.00 309392.00 289511.00 279952.00 287443.00 252228.00 314670.00 - 302406.00 254376.00 301104.00 - 271201.00 72694.00 206964.00 213762.00 199908.00 268081.00 266602.00 250587.00 318199.00 237968.00 92478.00 128373.00 293143.00 127188.00 328340.00 - 238612.00
L-GULONATE (CAS# 6322-07-2); (M-H)-
- 82036.00 50759.00 53607.00 - - - 42587.00 73131.00 60385.00 55610.00 - - - - - 26911.00 58040.00 37781.00 51533.00 48121.00 55173.00 42506.00 - 36377.00 - 59806.00 60667.00 38111.00 57416.00 48547.00 57607.00
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]
12388.00 16923.00 13718.00 9837.00 14708.00 13635.00 14883.00 12731.00 10460.00 20046.00 18207.00 17041.00 9129.00 22734.00 13530.00 12249.00 - 17824.00 11768.00 14299.00 6077.00 19447.00 11796.00 18266.00 9409.00 14408.00 17268.00 22923.00 10954.00 24041.00 21452.00 19518.00
L-HISTIDINE (CAS# 71-00-1); (M-H)-
47470.00 42821.00 42293.00 39490.00 64885.00 44013.00 68775.00 47741.00 52783.00 51532.00 49324.00 45823.00 46092.00 46283.00 53984.00 37276.00 22720.00 51702.00 43394.00 51254.00 54447.00 43368.00 42256.00 58349.00 57892.00 56915.00 38352.00 62406.00 40918.00 56237.00 54856.00 43161.00
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-
19004.00 30985.00 37541.00 60506.00 98244.00 136785.00 97936.00 80780.00 118074.00 60599.00 63115.00 60990.00 88697.00 85261.00 93437.00 88540.00 61023.00 67066.00 120887.00 84266.00 82592.00 81445.00 86397.00 81302.00 66734.00 58454.00 78042.00 58125.00 76950.00 87918.00 118202.00 108354.00
LINOLEATE (CAS# 60-33-3); (M-H)-
7438455.00 8132163.00 6353386.00 13100000.00 9697870.00 12400000.00 11100000.00 7465734.00 13100000.00 13000000.00 8816781.00 14200000.00 11800000.00 12000000.00 9729910.00 12800000.00 7224689.00 9364044.00 12000000.00 11200000.00 10400000.00 6927333.00 9215688.00 7775849.00 11300000.00 15400000.00 11500000.00 8748036.00 13500000.00 10600000.00 14900000.00 12000000.00
LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)-
- - - - 2619.00 - - - - - - - 1600.00 - - - - - - - - - - - - - - - - 3688.00 - 4280.00
L-ORNITHINE (CAS# 70-26-8); (M-H)-
12606.00 16923.00 12756.00 17030.00 15822.00 14971.00 15086.00 15128.00 18249.00 15400.00 15059.00 10733.00 16078.00 11107.00 17373.00 - 5310.00 19923.00 7404.00 17331.00 19110.00 24824.00 12348.00 32766.00 19551.00 21532.00 18376.00 22471.00 23249.00 16537.00 16794.00 16935.00
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-
412584.00 147681.00 - - 219994.00 201717.00 116704.00 - 123614.00 66807.00 119047.00 82878.00 173645.00 175172.00 - 71589.00 - 79333.00 160553.00 138016.00 94743.00 183676.00 176656.00 222618.00 116626.00 92199.00 199567.00 103519.00 - 120869.00 44430.00 79604.00
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-
- - - - - - - - - 15995.00 - - - - - - - - 13293.00 - 14767.00 1522.00 - - - - - - - - - -
LYSINE (CAS# 56-87-1); (M-H)-
- - 28870.00 - 2359.00 2228.00 2468.00 - - - - 1579.00 - 3298.00 - 35876.00 26622.00 - 20438.00 2001.00 2140.00 - 34346.00 3406.00 23692.00 4429.00 2527.00 2219.00 2583.00 6634.00 - 3344.00
MALATE (CAS# 97-67-6); (M-H)-
- - - - 71361.00 85289.00 219589.00 - - 107669.00 - 160838.00 98150.00 - 95011.00 - 72794.00 120610.00 162368.00 - 63644.00 - 117007.00 230987.00 - 162984.00 - 228789.00 - 228742.00 134470.00 163223.00
MALTOSE (CAS# 69-79-4); (M+CL)-
- - - - - - - - - 27127.00 - - - 29049.00 - - 11226.00 - 34895.00 - - - - - - 21051.00 - - - - 29510.00 -
MANDELIC ACID (CAS# 611-71-2); (M-H)-
1316423.00 3454.00 79810.00 34494.00 16675.00 10147.00 1453618.00 6762.00 4113.00 1332841.00 13945.00 6649.00 6477.00 8580.00 6791.00 12475.00 4239.00 6063.00 5892.00 9594.00 21723.00 6368.00 59271.00 6555.00 - 9149.00 - 11988.00 125808.00 7058.00 22543.00 5926.00
MELIBIOSE (CAS# 585-99-9); (M+CL)-
- - - - - - - - - 27127.00 - - - 29049.00 - - 11226.00 - 34895.00 - - - - - - 21051.00 - - - - 29510.00 -
METHIONINE (CAS# 63-68-3); (M-H)-
- - - 11989.00 - - - 15632.00 - - 7659.00 - - - - - 5507.00 - - - - - - - - - - - - - - -
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-
- - - - - - - 1469.00 - - - - - - - - - - - 1225.00 - - - - - - 1106.00 - - - - -
METHYLMALONATE (CAS# 516-05-2); (M-H)-
79357.00 94108.00 74989.00 66251.00 128169.00 93725.00 117639.00 104047.00 84447.00 112260.00 80799.00 96793.00 76514.00 138482.00 80146.00 90724.00 35524.00 70371.00 87403.00 90830.00 100882.00 96056.00 102164.00 102774.00 108834.00 97475.00 120329.00 141729.00 100678.00 114052.00 108757.00 76215.00
MEVALONIC ACID (CAS# 674-26-0); (M-H)-
- - 8465.00 10912.00 22980.00 - - - 12640.00 11464.00 - - - - 16411.00 - - - - - - 18105.00 19447.00 15827.00 7397.00 - - 10595.00 11404.00 - 12446.00 2071.00
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-
21797.00 22836.00 6972.00 17247.00 22003.00 20180.00 20824.00 9707.00 18695.00 11537.00 17314.00 17985.00 15513.00 21917.00 14746.00 - - 12780.00 6005.00 22321.00 15102.00 4893.00 12332.00 15031.00 22295.00 47132.00 23325.00 24150.00 14768.00 8231.00 19598.00 15756.00
MYRISTIC ACID (CAS# 544-63-8); (M-H)-
502272.00 625961.00 416560.00 1142422.00 1081001.00 966418.00 1053348.00 558615.00 1265057.00 1924728.00 744296.00 1677736.00 839596.00 1041417.00 605334.00 955479.00 549646.00 726041.00 1138661.00 873340.00 743100.00 1056958.00 621803.00 919754.00 1276892.00 1550889.00 1143212.00 1127699.00 800242.00 1367160.00 1145636.00 1521105.00
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-
55824.00 140245.00 43440.00 184843.00 173538.00 77424.00 201445.00 31498.00 433436.00 562394.00 171798.00 392410.00 86786.00 107529.00 46707.00 109137.00 78977.00 161384.00 175056.00 124117.00 48931.00 134966.00 48996.00 90428.00 198092.00 150477.00 137603.00 157756.00 52719.00 102514.00 82345.00 91965.00
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-
6513.00 5085.00 5663.00 7760.00 9733.00 9353.00 9209.00 9629.00 21918.00 4258.00 7621.00 - 5651.00 10177.00 6842.00 9235.00 - 7723.00 5160.00 8429.00 8095.00 9986.00 7645.00 9016.00 7902.00 12566.00 8691.00 8560.00 8534.00 9474.00 8357.00 -
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-
- - - - - - 5367.00 - - - - - - - - - - - - - - - - 18270.00 - 10783.00 - - - - - -
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-
2523.00 - 1121.00 - 3049.00 - 3568.00 - - - - 2056.00 - 3190.00 3894.00 - - - 1385.00 - 1555.00 3015.00 1650.00 7177.00 - - - 4824.00 8764.00 3015.00 2549.00 2944.00
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-
- - - - - - - - - - 80196.00 - 32768.00 - - - - - - 18703.00 15981.00 - - 56679.00 - 69516.00 34732.00 20839.00 13020.00 25666.00 - 19107.00
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-
131033.00 200497.00 105860.00 145887.00 169351.00 140757.00 186813.00 163637.00 234741.00 149835.00 230176.00 151202.00 123050.00 161746.00 146705.00 133469.00 50918.00 158404.00 126887.00 159512.00 158000.00 130833.00 - - 145675.00 203751.00 137659.00 152149.00 174801.00 - 163508.00 136068.00
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-
- - - 31350.00 25945.00 26252.00 - 29111.00 35147.00 - 44212.00 19307.00 26167.00 - - 33713.00 - - - 25244.00 - 23986.00 - - 32344.00 - - 36602.00 - 28465.00 49343.00 -
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-
2732.00 - 2753.00 - - 2447.00 - - - 2503.00 2602.00 - - 3075.00 - - - - - - 2495.00 4579.00 - - - - - - 42119.00 - - -
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-
2705.00 2702.00 2160.00 - 2569.00 2370.00 3025.00 2423.00 4605.00 - 2623.00 2190.00 1085.00 - - 1295.00 - 1672.00 2283.00 1107.00 2478.00 - 2629.00 10978.00 - 3309.00 - 2911.00 17904.00 - - -
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-
10831.00 10341.00 9073.00 - 9936.00 7540.00 6755.00 10336.00 8140.00 11016.00 11446.00 9433.00 5385.00 11993.00 8308.00 11686.00 4573.00 7685.00 19335.00 10109.00 7587.00 8924.00 - 11729.00 - 32929.00 11182.00 14651.00 4411.00 6579.00 8612.00 8256.00
N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)-
- - - - - - - - - - - - - - - 1099.00 - - - 1304.00 - 3037.00 - 4075.00 - 1975.00 - - - - - -
NERVONIC ACID (CAS# 506-37-6); (M-H)-
28953.00 50432.00 33897.00 95697.00 70745.00 101732.00 88968.00 52781.00 67132.00 81647.00 62302.00 134284.00 72029.00 132215.00 65041.00 94549.00 39461.00 39239.00 91206.00 85436.00 98288.00 89976.00 67934.00 96366.00 71123.00 124070.00 67311.00 66511.00 48864.00 59344.00 128557.00 87300.00
N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)-
4553.00 6411.00 3703.00 - 18599.00 8063.00 12511.00 11169.00 15375.00 7546.00 25089.00 - 2115.00 6219.00 2894.00 2852.00 2846.00 11875.00 - 17480.00 13574.00 - 23435.00 - 9045.00 6775.00 10616.00 8252.00 4824.00 - 8736.00 -
NICOTINATE (CAS# 59-67-6); (M-H)-
- - - - - - - - - - - - - - - - - - - 2019.00 - - - - - 2544.00 - - - 1588.00 - -
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-
- - - - - - 5367.00 - - - - - - - - - - - - - - - - 18270.00 - 10783.00 - - - - - -
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)-
- - - - 1857.00 - - - - - - - 1332.00 1434.00 - - - - - - - - - - - - - - - - 1203.00 -
NONANOATE (CAS# 112-05-0); (M-H)-
2979.00 - 3549.00 5370.00 7407.00 7364.00 6739.00 6290.00 6684.00 6940.00 6856.00 6427.00 6327.00 6113.00 7448.00 6379.00 4714.00 6199.00 5548.00 7477.00 6264.00 8785.00 5620.00 6719.00 7834.00 9136.00 7134.00 8646.00 5915.00 7225.00 6586.00 7544.00
NORLEUCINE (CAS# 327-57-1); (M-H)-
210471.00 - 176723.00 204612.00 309392.00 289511.00 279952.00 287443.00 252228.00 314670.00 - 302406.00 254376.00 301104.00 - 271201.00 72694.00 206964.00 213762.00 199908.00 268081.00 266602.00 250587.00 315012.00 237968.00 92478.00 128373.00 293143.00 127188.00 328340.00 - 238612.00
OLEIC ACID (CAS# 112-80-1); (M-H)-
11000000.00 10000000.00 7396347.00 17600000.00 13200000.00 14100000.00 14900000.00 9175122.00 18600000.00 18500000.00 12400000.00 21600000.00 16200000.00 16600000.00 12700000.00 16300000.00 11800000.00 11500000.00 17800000.00 14600000.00 15500000.00 11900000.00 13600000.00 11800000.00 17500000.00 26200000.00 17000000.00 12700000.00 17100000.00 15000000.00 19500000.00 16700000.00
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)-
2681.00 3175.00 2948.00 3655.00 4115.00 3277.00 2851.00 3664.00 2551.00 3761.00 3334.00 3129.00 3167.00 3490.00 4264.00 3257.00 4312.00 2975.00 3366.00 4708.00 4423.00 3082.00 3821.00 3861.00 4390.00 4071.00 2850.00 2963.00 2663.00 4265.00 3878.00 4395.00
OMEPRAZOLE (CAS# 73590-58-6); (M-H)-
- - - - - - - - 90953.00 - - - - - - - - - - - - - - - - - - - - - - -
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)-
- - - - - - - - 520970.00 - 84283.00 - - - - - - - - - - - - - - - - - - - - -
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]
218503.00 192352.00 231934.00 137137.00 199320.00 202511.00 194477.00 195740.00 187890.00 - - - 123897.00 94779.00 - - - - - - 108883.00 140720.00 97402.00 132399.00 - 93430.00 117773.00 139199.00 44594.00 - 71689.00 -
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M...
- - - - - 2199.00 - - - - 138115.00 884293.00 - - 52654.00 2989.00 805751.00 - - - - - - 344482.00 - - - - - - 33168.00 -
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-...
- - - - - 283793.00 - - - 2262.00 2185716.00 5178035.00 - - 1301886.00 291715.00 3067056.00 - 44947.00 - - - - 3389212.00 - - 5124.00 - - - 1050096.00 -
PALATINOSE (CAS# 343336-76-5); (M+CL)-
- - - - - - - - - 27127.00 - - - 29049.00 - - 11226.00 - 34895.00 - - - - - - 21051.00 - - - - 29510.00 -
PALMITATE (CAS# 57-10-3); (M-H)-
3881767.00 3676293.00 3428229.00 7054168.00 6134080.00 6852249.00 6760319.00 4876235.00 7274540.00 7695625.00 5316475.00 8513714.00 6391026.00 7046516.00 5853793.00 6945750.00 5657167.00 5015222.00 7655594.00 5989152.00 6565942.00 7233005.00 5397943.00 6323327.00 7669406.00 7827397.00 6795033.00 6314352.00 6322219.00 7479721.00 7289671.00 7189909.00
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-
2579539.00 2565447.00 1009569.00 4524727.00 3064901.00 1440296.00 4038911.00 781811.00 6188576.00 6692443.00 2760839.00 6808100.00 2764593.00 3076527.00 1289262.00 2878508.00 2516983.00 2359476.00 5417033.00 2662153.00 1853915.00 2058082.00 1342015.00 2579168.00 4890740.00 5985476.00 4400367.00 2996535.00 2396954.00 2603786.00 3452371.00 2748609.00
PANTOTHENATE (CAS# 79-83-4); (M-H)-
34777.00 39402.00 24659.00 34234.00 33680.00 34100.00 34185.00 18819.00 41467.00 29515.00 27362.00 28284.00 24279.00 27779.00 21052.00 29778.00 12613.00 39921.00 29409.00 38906.00 21196.00 29208.00 13598.00 17810.00 80728.00 22052.00 70243.00 22758.00 46923.00 52155.00 - 35488.00
PARAXANTHINE (CAS# 611-59-6); (M-H)-
96614.00 357846.00 93134.00 302256.00 889254.00 5515.00 697424.00 6406.00 76045.00 689495.00 80628.00 159198.00 - 46537.00 41616.00 42569.00 125534.00 153502.00 318426.00 156237.00 260402.00 - 468735.00 5362169.00 6343.00 16103.00 4601305.00 247571.00 235051.00 9281.00 234389.00 48639.00
PHENYL ACETATE (CAS# 122-79-2); (M-H)-
2061.00 - 3638.00 2473.00 3675.00 2171.00 2925.00 2948.00 4450.00 4960.00 2008.00 - - - - 4580.00 - 3456.00 3807.00 3890.00 - 4831.00 3884.00 6128.00 3923.00 2327.00 - 2048.00 - 3802.00 3123.00 3459.00
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-
78659.00 113097.00 95925.00 79056.00 136568.00 117210.00 134340.00 126160.00 86714.00 174039.00 89858.00 128628.00 62267.00 130618.00 68731.00 107048.00 33686.00 90145.00 109983.00 88339.00 129886.00 126596.00 100363.00 199292.00 93598.00 103914.00 89706.00 119843.00 65689.00 129346.00 112826.00 83046.00
PHENYLALANINE (CAS# 63-91-2); (M-H)-
550501.00 703907.00 548755.00 854919.00 777272.00 606800.00 815828.00 654879.00 656163.00 823623.00 447368.00 536711.00 631308.00 809842.00 460448.00 579191.00 181671.00 565774.00 662807.00 587042.00 711775.00 561666.00 702136.00 440432.00 718091.00 777053.00 492929.00 661970.00 420785.00 713925.00 472713.00 531672.00
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-
- 3591.00 - 3617.00 4468.00 6859.00 5435.00 4085.00 3938.00 5518.00 6578.00 - 4878.00 7161.00 3758.00 5479.00 - - 3311.00 5776.00 6337.00 - 4190.00 - 3265.00 4530.00 1510.00 8191.00 - 4190.00 2729.00 5937.00
PHTHALATE (CAS# 88-99-3); (M-H)-
3830.00 4975.00 - 5816.00 5139.00 5329.00 7281.00 6265.00 5671.00 - 2993.00 8911.00 5440.00 5771.00 6838.00 4498.00 3631.00 5705.00 4761.00 6285.00 6173.00 - 4929.00 6001.00 25326.00 3353.00 5206.00 4273.00 2747.00 - - -
PHYTANATE (CAS# 14721-66-5); (M-H)-
27012.00 48861.00 19432.00 39754.00 81713.00 63140.00 65945.00 79369.00 41398.00 91914.00 40811.00 59154.00 46230.00 35277.00 46923.00 43207.00 19946.00 35320.00 40792.00 57324.00 44857.00 73200.00 39728.00 53766.00 58432.00 118233.00 32181.00 52346.00 33853.00 61608.00 102257.00 102167.00
PICOLINIC ACID (CAS# 98-98-6); (M-H)-
- - - - - - - - - - - - - - - - - - - 2019.00 - - - - - 2544.00 - - - 1588.00 - -
PROPYNOATE (CAS# 471-25-0); (M-H)-
- 18461.00 22833.00 - - - - 44786.00 27493.00 21680.00 28066.00 25613.00 35493.00 - - - 8343.00 - 24418.00 29444.00 34024.00 41619.00 - 37665.00 - 29222.00 39481.00 - - 43128.00 - -
PTERIN (CAS# 2236-60-4); (M-H)-
24223.00 - - - 14416.00 - - 1121.00 3121.00 - - - - 11904.00 - 3410.00 - 16142.00 4146.00 - - - 24504.00 17255.00 2209.00 5365.00 54748.00 22814.00 - 11366.00 - 2283.00
PURINE (CAS# 120-73-0); (M-H)-
41510.00 58044.00 - - 40705.00 - - 10064.00 - - 64313.00 81967.00 26592.00 25371.00 61968.00 24214.00 114015.00 30092.00 - 13501.00 15575.00 22888.00 - 42206.00 - 16389.00 30467.00 21317.00 33077.00 - 54033.00 25895.00
RAFFINOSE (CAS# 512-69-6); (M+CL)-
14148.00 9744.00 9631.00 4615.00 17915.00 2781.00 - 22729.00 8923.00 20047.00 16360.00 2505.00 14989.00 30224.00 7936.00 28607.00 4301.00 - 27003.00 13354.00 9580.00 - 6394.00 13339.00 1974.00 11544.00 15911.00 21022.00 - 20438.00 11424.00 13268.00
RETINOATE (CAS# 302-79-4); (M-H)-
- - - 9239.00 - - - - 12047.00 29497.00 8346.00 - 65692.00 12719.00 - 4440.00 - - - - 3998.00 - - - 9681.00 7394.00 3590.00 - - - 5680.00 4922.00
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-
1416535.00 1380938.00 1482238.00 1286925.00 1998633.00 2627919.00 1981635.00 1887775.00 1354002.00 2155725.00 1637840.00 2517227.00 1942057.00 2758278.00 2436176.00 2136934.00 701709.00 1023325.00 2189705.00 1516558.00 2061016.00 3546976.00 1659842.00 3065008.00 1507722.00 1804740.00 1433551.00 2389892.00 1216702.00 2309704.00 2050322.00 1971741.00
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-
- - - - 4332.00 4307.00 4625.00 2749.00 - - - 5377.00 - - - - - - - 1235.00 - 6353.00 - 6660.00 - 4499.00 4319.00 - - - - -
SALICYLATE (CAS# 69-72-7); (M-H)-
48668.00 6279.00 12896.00 6892.00 21181.00 14423.00 40199.00 218914.00 101115.00 90146.00 87800.00 16676.00 156126.00 14791.00 65950.00 9136.00 5092.00 47371.00 445909.00 23048.00 106432.00 28608.00 185754.00 19583.00 23643.00 12463.00 20611.00 20342.00 21700000.00 30734.00 285045.00 24111.00
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-
- - - - - - - - - - - - - - - - - - 14000.00 - - - - - - - - - 1031536.00 - - -
SEBACIC ACID (CAS# 111-20-6); (M-H)-
10907.00 - 9968.00 13055.00 15102.00 12383.00 14332.00 - 12025.00 15244.00 10365.00 15819.00 12964.00 21272.00 13071.00 17399.00 11391.00 16083.00 12452.00 14737.00 12975.00 13157.00 11515.00 15177.00 16819.00 26982.00 18425.00 17859.00 12679.00 17623.00 19076.00 14779.00
STACHYOSE (CAS# 54261-98-2); (M+CL)-
3515.00 2202.00 3340.00 - - - - 5678.00 - - - - - 10263.00 - 10119.00 - - 3148.00 - 1965.00 - - 5935.00 - - 2955.00 - - - - -
STEARATE (CAS# 57-11-4); (M-H)-
3578046.00 4157413.00 3255143.00 7792206.00 7091409.00 7341049.00 6515191.00 5191865.00 6946998.00 7854686.00 5469152.00 7907289.00 6212212.00 8040014.00 7123886.00 6934129.00 3222446.00 4318470.00 6600889.00 6363786.00 7860652.00 8214934.00 5944256.00 6755666.00 8347315.00 9734180.00 7387634.00 6214842.00 6307490.00 6745266.00 10400000.00 7551450.00
SUBERIC ACID (CAS# 505-48-6); (M-H)-
9246.00 13318.00 8649.00 11649.00 14724.00 15821.00 14509.00 13537.00 11319.00 15901.00 10498.00 13305.00 12161.00 30000.00 13644.00 13570.00 4611.00 10067.00 11227.00 16612.00 15467.00 13255.00 10326.00 12173.00 11331.00 22660.00 17792.00 15209.00 - 16892.00 15175.00 12784.00
SUCCINATE (CAS# 110-15-6); (M-H)-
79357.00 94108.00 74989.00 66251.00 128169.00 93725.00 117639.00 104047.00 84447.00 112260.00 80799.00 96793.00 76514.00 138482.00 80146.00 90724.00 35524.00 70371.00 87403.00 90830.00 100882.00 96056.00 102164.00 102774.00 108834.00 99474.00 120329.00 141729.00 100678.00 114052.00 108757.00 76215.00
SUCROSE (CAS# 57-50-1); (M+CL)-
- - - - - - - - - 27127.00 - - - 29049.00 - - 11226.00 - 34895.00 - - - - - - 21051.00 - - - - 29510.00 -
TAURINE (CAS# 107-35-7); (M-H)-
18825.00 - 23952.00 14080.00 17832.00 16200.00 - 25895.00 - 19689.00 18423.00 - - 28398.00 - 30600.00 20984.00 5753.00 24326.00 - - - 16259.00 24075.00 14374.00 19721.00 - 22701.00 - 16006.00 19669.00 -
THEOPHYLLINE (CAS# 58-55-9); (M-H)-
92359.00 357846.00 93134.00 302256.00 882078.00 5515.00 697424.00 6406.00 76045.00 689495.00 80628.00 159198.00 - 46537.00 41498.00 42569.00 125430.00 153502.00 318426.00 155637.00 260402.00 - 468735.00 5362169.00 6343.00 16103.00 4601305.00 247571.00 235051.00 9281.00 234471.00 48639.00
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]
- - - - - - 5367.00 - - - - - - - - - - - - - - - - 18270.00 - 10783.00 - - - - - -
THYMIDINE (CAS# 50-89-5); (M+CL)-
- - 2207.00 3043.00 - - - - - 2239.00 - - - - - - - - - - - - - 1464.00 - 1594.00 - - - - - -
THYMIDINE (CAS# 50-89-5); (M+HCOO)-
- 8109.00 - - - - - - - - - - - 5707.00 - 3178.00 - - - 8185.00 - 1416.00 1828.00 - - 1103.00 - 1894.00 - - - -
THYROXINE (CAS# 51-48-9); (M-H)-
3252.00 3711.00 3089.00 4026.00 4626.00 5162.00 5478.00 4833.00 5508.00 4839.00 6269.00 4723.00 4517.00 5977.00 4347.00 6154.00 - 2553.00 4118.00 4514.00 5280.00 2201.00 3791.00 3117.00 5861.00 9225.00 6427.00 9057.00 2251.00 5260.00 3420.00 4521.00
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-
273764.00 323083.00 628444.00 354276.00 350799.00 302067.00 354423.00 264978.00 261549.00 444365.00 330570.00 580308.00 228293.00 329818.00 257155.00 390657.00 375607.00 225882.00 611713.00 275933.00 313463.00 423162.00 441364.00 427208.00 332742.00 685699.00 436280.00 346470.00 347990.00 418019.00 332039.00 336853.00
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-
11000000.00 10000000.00 7396319.00 17600000.00 13200000.00 14100000.00 14900000.00 9175122.00 18600000.00 18500000.00 12400000.00 21600000.00 16200000.00 16600000.00 12700000.00 16300000.00 11800000.00 11500000.00 17800000.00 14600000.00 15500000.00 11900000.00 13600000.00 11800000.00 17500000.00 26200000.00 17000000.00 12700000.00 17100000.00 15000000.00 19500000.00 16700000.00
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-
- - - - - 1740.00 1389.00 1368.00 1689.00 1056.00 - - - - - - - - 1020.00 - - - - 1045.00 - - - - 1081.00 - - 1991.00
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]
- - 22660.00 - - - - - 37207.00 - 20431.00 32578.00 - 51972.00 27568.00 - - - - - - 33995.00 - 40121.00 27981.00 - - 43120.00 - 39052.00 - 37172.00
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-
5091.00 6622.00 9441.00 10840.00 16045.00 18583.00 16309.00 15386.00 9945.00 11271.00 8674.00 11229.00 16827.00 17876.00 18652.00 18365.00 15810.00 14622.00 14722.00 13785.00 14110.00 14281.00 15898.00 11352.00 12629.00 8447.00 16916.00 12613.00 17632.00 19428.00 16776.00 18269.00
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-
8956.00 9668.00 4479.00 20840.00 13362.00 11116.00 11723.00 10226.00 12590.00 17873.00 10678.00 14660.00 10151.00 12860.00 10102.00 12138.00 16770.00 10195.00 24781.00 11722.00 10435.00 12537.00 8886.00 11050.00 13298.00 15559.00 12727.00 12948.00 8633.00 13876.00 11759.00 13179.00
TRYPTOPHAN (CAS# 73-22-3); (M-H)-
761207.00 663322.00 767527.00 692094.00 988269.00 922403.00 1110148.00 728222.00 1030296.00 228761.00 918244.00 979757.00 864605.00 1157914.00 1027228.00 - 261964.00 602489.00 - 814939.00 - 63204.00 723974.00 - 919214.00 567598.00 687478.00 929452.00 572482.00 887269.00 746731.00 688932.00
TYROSINE (CAS# 60-18-4); (M-H)-
328546.00 346037.00 584033.00 294079.00 385078.00 268307.00 358111.00 320984.00 431533.00 411566.00 318435.00 377901.00 257811.00 320178.00 243472.00 297297.00 177136.00 215277.00 335711.00 228758.00 317994.00 219764.00 408489.00 297724.00 357521.00 244431.00 254657.00 247437.00 244701.00 350240.00 242183.00 239334.00
URATE (CAS# 69-93-2); (M-H)-
5670164.00 485229.00 6018925.00 3800862.00 4620380.00 3971521.00 4138313.00 4138629.00 2639488.00 5046494.00 3459118.00 5355237.00 3848663.00 4156620.00 4218421.00 3446648.00 2526849.00 3094012.00 3684604.00 4862535.00 4415708.00 3081225.00 4016962.00 3567344.00 3254289.00 3786130.00 3402808.00 4918396.00 3914741.00 5382943.00 3938532.00 4218178.00
URIDINE (CAS# 58-96-8); (M+CL)-
704951.00 1152630.00 707284.00 606383.00 1374655.00 875778.00 1659551.00 1108475.00 736244.00 1215410.00 762307.00 872003.00 693450.00 993635.00 663852.00 778423.00 328082.00 966079.00 759375.00 1075221.00 868050.00 936314.00 577198.00 964081.00 894796.00 1048792.00 636653.00 1482101.00 749962.00 1363440.00 1255438.00 971454.00
URIDINE (CAS# 58-96-8); (M-H)-
157678.00 235534.00 188469.00 141023.00 267639.00 186050.00 315912.00 208896.00 140800.00 230848.00 149528.00 162355.00 133015.00 230064.00 129546.00 217158.00 93558.00 198386.00 168944.00 210873.00 160920.00 192760.00 123369.00 192654.00 176941.00 220351.00 145365.00 262370.00 189623.00 247925.00 238544.00 194937.00
URIDINE (CAS# 58-96-8); (M+HCOO)-
35782.00 58587.00 46542.00 34943.00 65470.00 44127.00 83222.00 52538.00 36186.00 59431.00 38237.00 - 38885.00 51442.00 35292.00 48485.00 31851.00 57399.00 48455.00 58094.00 45411.00 55996.00 34741.00 - 50648.00 48892.00 38754.00 69476.00 60893.00 - 48211.00 43889.00
UROCANATE (CAS# 104-98-3); (M-H)-
- - 1880.00 - 2489.00 - - 2297.00 1725.00 3827.00 - 2642.00 - 3539.00 4182.00 - 1474.00 - 5197.00 - - 3331.00 1022.00 3856.00 4027.00 1699.00 - - 1530.00 - 8248.00 -
URSODIOL (CAS# 128-13-2); (M-H)-
14360.00 22207.00 51932.00 15968.00 113556.00 77229.00 47109.00 29357.00 44162.00 - 27171.00 - 40329.00 36015.00 16667.00 19467.00 14860.00 22878.00 76185.00 - 13014.00 39321.00 53987.00 32282.00 55279.00 8178.00 108204.00 68223.00 4436.00 134925.00 18853.00 81143.00
URSODIOL (CAS# 128-13-2); (M+HCOO)-
1548.00 18733.00 46842.00 62608.00 10470.00 58807.00 35759.00 19495.00 46011.00 91613.00 126817.00 73554.00 117948.00 16681.00 105679.00 46650.00 - - 135836.00 4390.00 3255.00 10808.00 238884.00 7816.00 - 1792.00 12016.00 8589.00 5924.00 17147.00 7335.00 10831.00
XANTHINE (CAS# 69-89-6); (M-H)-
28925.00 35207.00 21373.00 15741.00 25720.00 35137.00 34648.00 36452.00 28591.00 89016.00 22995.00 62138.00 25444.00 81408.00 27058.00 57384.00 21938.00 30223.00 49524.00 34804.00 35420.00 37402.00 29151.00 44954.00 23115.00 32817.00 22151.00 28814.00 29316.00 33566.00 40746.00 33744.00
XANTHOSINE (CAS# 146-80-5); (M-H)-
2960.00 4132.00 - 1354.00 - 1750.00 2278.00 - 1370.00 2051.00 - - - 5579.00 - 1726.00 - 2561.00 1517.00 - - 3406.00 2953.00 - 2229.00 4168.00 1983.00 2199.00 2480.00 3847.00 - 3061.00
XYLOSE (CAS# 58-86-6); (M+HCOO)-
- - 46654.00 50996.00 - - - 42587.00 73131.00 61229.00 55610.00 - - - - - 26911.00 - 31417.00 51533.00 48121.00 55173.00 - 1289.00 36377.00 - 58588.00 60667.00 - 57416.00 48547.00 57607.00
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-
423722.00 481299.00 327855.00 435416.00 540753.00 554749.00 550076.00 555605.00 526450.00 557910.00 573388.00 563130.00 521914.00 567860.00 521322.00 544153.00 244924.00 525986.00 460312.00 577193.00 568128.00 558494.00 491625.00 567178.00 605588.00 592312.00 552627.00 596424.00 421338.00 607430.00 606135.00 593783.00
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-
796044.00 912069.00 611279.00 791511.00 942518.00 939404.00 975522.00 996848.00 943667.00 994544.00 1013680.00 1024521.00 920267.00 1024847.00 941093.00 957338.00 432466.00 901976.00 821574.00 1033738.00 1029917.00 1000568.00 889397.00 983351.00 1023351.00 1007147.00 904124.00 1000165.00 656567.00 948666.00 972134.00 916514.00

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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