Data for ST000724
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 |
|---|---|---|---|---|---|---|---|
| 16:0-18:0 PC (M+CL)- | 27125.71 | 24304.00 | 25869.00 | 31760.00 | 24272.38 | 26597.00 | |
| 16:0 LYSO PC (M+CL)- | 530821.43 | 562652.44 | 550570.00 | 547270.00 | 557358.25 | 549984.14 | |
| 17ALPHA-HYDROXYPROGESTERONE (M+CL)- | - | 1495.00 | - | - | 3044.00 | 4190.00 | |
| 17ALPHA-HYDROXYPROGESTERONE (M+CL)-[-H2O] | 6518.00 | 9248.50 | 5844.00 | - | - | 9757.00 | |
| 18:0 LYSO-PE (M-H)- | 182479.14 | 204390.78 | 86866.00 | 177535.00 | 162185.25 | 171771.14 | |
| 20:0 LYSO PC (M+CL)- | 8245.33 | 22662.57 | - | - | 18624.00 | 20016.75 | |
| 24:0 SM (D18:1/24:0) (M+CL)- | 81606.29 | 52388.33 | 40246.00 | 57402.00 | 59975.86 | 61511.83 | |
| 2^-DEOXYCYTIDINE 5^-MONOPHOSPHATE (M-H)- | 3672.00 | - | - | - | 2087.00 | - | |
| 2-DEOXY-D-GLUCOSE (M+CL)- | 32744.60 | 27548.25 | 81490.00 | 30311.00 | 56702.00 | 79437.67 | |
| 2^-DEOXYINOSINE (M+CL)- | - | 3824.00 | - | - | - | - | |
| 2^-DEOXYINOSINE (M-H)- | 14463.17 | 15596.89 | - | - | 14812.83 | 18573.33 | |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- | 587023.40 | 458151.17 | - | - | 1012818.00 | 478389.67 | |
| 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)- | 16036.33 | 23091.33 | 25809.00 | 30130.00 | 35360.50 | 23193.00 | |
| 2-HYDROXYBUTYRIC ACID (M-H)- | - | 6403.00 | - | - | - | - | |
| 2-METHYLMALEIC ACID #2 (M-H)- | 3935.00 | 4503.00 | - | - | 17945.50 | 20241.67 | |
| 2-OXOADIPIC ACID (M-H)- | 208563.00 | 172274.00 | - | - | - | 27958.00 | |
| 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- | 6556.00 | 17327.25 | - | - | 9485.00 | 11723.33 | |
| 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- | 298869.00 | 366117.60 | 237211.00 | 183703.00 | 306245.17 | 446931.00 | |
| 3-DEHYDROSHIKIMIC ACID (M-H)- | - | 10196.00 | 1443.00 | - | - | 14240.00 | |
| 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- | 344738.50 | 284841.89 | 112976.00 | - | 177971.57 | 225510.71 | |
| 3-HYDROXYBENZOIC ACID (M-H)- | - | - | - | - | 27795.00 | - | |
| 3-HYDROXYKYNURENINE (M-H)- | 4657.00 | 20426.00 | - | - | - | 5848.00 | |
| 3-HYDROXYPHENYLACETIC ACID (M-H)- | - | - | - | - | 6074.00 | - | |
| 3-HYDROXYPYRUVIC ACID (M-H)- | 7866.00 | 1554.00 | - | - | 4434.50 | 3819.00 | |
| 3-METHOXYTYROSINE (M-H)- | 10100.00 | 14684.50 | - | - | 6081.67 | 4631.00 | |
| 3-METHYL-2-OXOPENTANOIC ACID (M-H)- | 1808272.71 | 2431133.33 | 869256.00 | 2630435.00 | 2275724.29 | 2517809.00 | |
| 3-NITRO-L-TYROSINE (M-H)- | - | 5576.00 | - | - | - | - | |
| 3-OXALOMALIC ACID (M-H)-[-H2O] | - | 9984.50 | - | 1375.00 | 13217.00 | 10760.50 | |
| 3-PHOSPHOGLYCERIC ACID (M-H)- | 149471.29 | 498316.67 | 143788.00 | 46575.00 | 147333.00 | 44430.57 | |
| 3-SULFINO-L-ALANINE (M-H)- | - | 2500.00 | - | 3073.00 | - | 8349.00 | |
| 3-UREIDOPROPIONIC ACID (M-H)- | 11240.67 | 8459.50 | - | 67635.00 | 14861.40 | 17856.00 | |
| 4-HYDROXYBENZOIC ACID (M-H)- | 16940.40 | 18003.50 | 11445.00 | 12395.00 | 18173.83 | 18227.33 | |
| 4-HYDROXYPHENYLACETIC ACID (M-H)- | - | - | - | - | - | 24140.00 | |
| 4-METHYL-2-OXOPENTANOIC ACID (M-H)- | 2709878.71 | 3105122.22 | 1088307.00 | 3017032.00 | 2783243.50 | 3563084.57 | |
| 4-NITROPHENYL PHOSPHATE (M-H)- | - | 12112.00 | - | 3820.00 | - | 3000.50 | |
| 4-PYRIDOXIC ACID (M-H)- | 7606.50 | 6105.00 | 7136.00 | - | 37918.00 | 23320.00 | |
| 5-AMINOPENTANOIC ACID (M-H)- | 23526.00 | 17953.00 | - | - | 25126.29 | 22897.14 | |
| 5-HYDROXYINDOLEACETIC ACID (M-H)- | 58777.57 | 64445.89 | 25237.00 | 56289.00 | 65763.00 | 66619.29 | |
| 5-HYDROXYTRYPTOPHAN (M-H)- | 39631.40 | 20702.71 | 17169.00 | 60985.00 | 17582.67 | 23499.80 | |
| 5^-METHYLTHIOADENOSINE (M+CL)- | 6823.86 | 4794.12 | - | 4427.00 | 3740.00 | 4169.25 | |
| 5-OXOPROLINE (M-H)- | 624173.57 | 563467.88 | 471669.00 | 643676.00 | 499801.62 | 591480.67 | |
| ADENOSINE 5^-MONOPHOSPHATE (M-H)- | 12669.50 | 18728.00 | - | - | 36673.00 | 4392.00 | |
| ADENOSINE 5^-PHOSPHOSULFATE (M-H)- | 1131.00 | - | - | - | 1416.00 | - | |
| ADIPIC ACID (M-H)- | 1409680.14 | 917817.89 | 912559.00 | 1707253.00 | 611980.25 | 473405.14 | |
| ADP-RIBOSE (M-H)- | 1592.00 | - | - | - | 1291.00 | - | |
| ALLANTOIN (M-H)- | 36549.75 | 36324.00 | 39302.00 | 33836.00 | 82710.67 | 125508.75 | |
| ALLOPREGNANOLONE (M+CL)- | 7653.00 | 6486.25 | - | - | 5819.80 | 5204.00 | |
| ALLOPREGNANOLONE (M+CL)-[-H2O] | - | - | 7434.00 | - | - | - | |
| ALPHA-KETO-GLUTARIC ACID (M-H)- | 286845.80 | 366585.38 | 212266.00 | 534907.00 | 276512.00 | 285604.00 | |
| ARACHIDIC ACID (M-H)- | 74708.14 | 102561.44 | 119736.00 | 75237.00 | 94284.25 | 126188.14 | |
| ARACHIDONIC ACID (M-H)- | 1205237.00 | 1850132.11 | 1860906.00 | 1407524.00 | 1252381.00 | 1775639.29 | |
| ASPARTIC ACID (M-H)- | - | - | - | - | 3886.00 | - | |
| AZELAIC ACID (M-H)- | 12022.00 | 10644.00 | - | - | - | 15982.00 | |
| BEHENIC ACID (M-H)- | 108665.43 | 170305.33 | 85105.00 | 125971.00 | 146104.38 | 262279.14 | |
| BENZOIC ACID #2 (M-H)- | - | 4103.00 | - | - | - | - | |
| BENZOIC ACID (M-H)- | 51789.57 | 18936.67 | 10572.00 | 49685.00 | 21780.83 | 33029.00 | |
| BIOTIN (M-H)- | - | - | - | - | 3586.00 | - | |
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)- | 4348.00 | 5770.00 | - | - | 2249.00 | 6141.67 | |
| CAPRYLIC ACID (M-H)- | - | 9805.00 | - | - | 5653.00 | - | |
| CHOLIC ACID (M-H)- | 4746.50 | 5659.60 | - | 10713.00 | 3735.50 | 4291.67 | |
| CIS-11-EICOSENOIC ACID (M-H)- | 151615.57 | 220112.67 | 195281.00 | 113521.00 | 205818.62 | 254682.14 | |
| CIS-ACONITIC ACID (M-H)- | 17980.00 | 35922.00 | - | 6411.00 | - | 22381.00 | |
| CITRAMALIC ACID (M-H)- | 88940.83 | 24703.67 | - | 76977.00 | 24242.00 | 92771.00 | |
| CITRIC ACID (M-H)- | 263003.29 | 2865932.56 | 571520.00 | 1091900.00 | 1524664.62 | 1507195.86 | |
| CITRULLINE (M-H)- | 26113.33 | 19139.50 | 31592.00 | - | 32034.60 | 37123.40 | |
| CORTISOL 21-ACETIC ACID (M+CL)- | - | 16996.00 | - | - | - | - | |
| CREATINE (M-H)- | 14647.67 | 33555.00 | - | - | 10610.00 | 32960.75 | |
| CYSTATHIONINE (M-H)- | - | - | - | - | 2040.00 | 1846.00 | |
| CYSTEIC ACID (M-H)- | - | 2038.00 | - | - | 3262.50 | - | |
| CYTIDINE 5^-DIPHOSPHOCHOLINE (M-H)- | - | - | - | - | 2781.00 | 5508.00 | |
| DEHYDROASCORBIC ACID (M+CL)- | 4185.00 | - | - | - | - | - | |
| DEHYDROEPIANDROSTERONE SULFATE (M-H)- | 2362.50 | - | - | - | - | - | |
| DEOXYADENOSINE (M+CL)- | 3374.00 | - | - | - | 3526.00 | - | |
| DEOXYCHOLIC ACID (2M-H)- | 2566.00 | 13191.80 | - | 50903.00 | 4717.80 | 5062.00 | |
| DEOXYCHOLIC ACID (M+CL)- | 16650.17 | 43778.22 | 9499.00 | 139319.00 | 31977.57 | 22078.33 | |
| DEOXYCHOLIC ACID (M-H)- | 62353.33 | 188775.89 | 13570.00 | 652636.00 | 120441.00 | 80811.67 | |
| DEOXYURIDINE (M+CL)- | 176730.00 | 200992.56 | 64908.00 | 211347.00 | 207322.43 | 229860.43 | |
| DEOXYURIDINE (M-H)- | 19149.33 | 26743.62 | 11992.00 | - | 19311.29 | 24566.00 | |
| DEPHOSPHO-COA (M-H)- | - | - | - | - | 2481.00 | - | |
| DGDP (M-H)- | - | 2216.00 | - | - | - | - | |
| D-GLUCOSAMINE 6-SULFATE (M-H)- | - | 15172.00 | - | - | - | - | |
| D-GLUCOSAMINE (M+CL)- | 23690.50 | 27634.71 | 29324.00 | - | 29382.25 | 32315.83 | |
| D-GLUCOSE 6-PHOSPHATE (M-H)- | - | 3984.00 | - | - | 1348.00 | 1795.50 | |
| DIHYDROXYFUMARIC ACID (M-H)- | - | 1422.00 | - | - | - | - | |
| D-MANNOSAMINE (M-H)-[-H2O] | 3987936.00 | 6101448.56 | 4007885.00 | 3442443.00 | 3286096.12 | 5729675.14 | |
| DOCOSAHEXAENOIC ACID (M-H)- | 295296.00 | 532013.33 | 669915.00 | 326767.00 | 373007.25 | 479222.43 | |
| DUMP (M-H)- | 17219.17 | 9735.67 | 22916.00 | 7886.00 | 34415.00 | 19276.80 | |
| EPIBRASSINOLIDE [ISTD] (M+CL)- | 872896.71 | 874343.11 | 895835.00 | 855846.00 | 848363.38 | 820222.43 | |
| ERUCIC ACID (M-H)- | 21211.71 | 27655.00 | 70158.00 | 27577.00 | 26089.62 | 32634.86 | |
| ETHYLMALONIC ACID (M-H)- | 74552.00 | 27486.00 | 29605.00 | 95570.00 | 52581.80 | 45738.71 | |
| FERULATE #2 (M-H)- | - | 2894.00 | - | - | 3182.00 | - | |
| FLAVIN ADENINE DINUCLEOTIDE (M-H)- | 6390.00 | 28745.80 | - | 3899.00 | 36770.50 | 21740.33 | |
| FUMARIC ACID (M-H)- | 76606.00 | 51398.78 | 27298.00 | 45539.00 | 67840.57 | 57307.00 | |
| GAMMA-L-GLUTAMYL-L-CYSTEINE (M-H)- | - | 3827.00 | - | - | 5223.00 | - | |
| GERANYLGERANYL DIPHOSPHATE (M-H)- | 12599.00 | 13526.60 | - | - | 13123.00 | 13816.00 | |
| GLUCARIC ACID (M-H)- | 16196.71 | 22897.67 | 12893.00 | 11297.00 | 19936.00 | 24388.71 | |
| GLUCONIC ACID (M-H)- | 2831.50 | 9325.00 | - | 1889.00 | 51764.50 | 9326.00 | |
| GLUCOSE (M+CL)- | 2165977.71 | 695104.50 | 3455245.00 | 1687415.00 | 2805304.57 | 2538075.43 | |
| GLUCURONIC ACID (M-H)- | 9807.00 | 3763.50 | - | 2581.00 | 7365.67 | 3013.00 | |
| GLUTAMIC ACID (M-H)- | - | - | - | - | 66603.00 | - | |
| GLUTAMINE (M-H)- | 39851.60 | 23432.00 | 13935.00 | 39852.00 | 52427.43 | 23285.67 | |
| GLUTARIC ACID (M-H)- | 58974.71 | 50682.78 | 22473.00 | 51777.00 | 26908.43 | 31638.14 | |
| GLUTATHIONE (OXIDIZED) (M-H)- | 19606.60 | 36692.25 | - | 8401.00 | 31291.83 | 30339.83 | |
| GLYCERIC ACID (M-H)- | 26038.67 | 27228.50 | - | - | 19381.67 | 33637.17 | |
| GLYCEROL 2-PHOSPHATE (M-H)- | 82713.86 | 274232.89 | 124453.00 | 349467.00 | 260038.25 | 123883.86 | |
| GLYCEROL MYRISTATE (M+CL)- | 3430.00 | 2913.00 | - | 2821.00 | - | - | |
| GLYCINE (M-H)- | 3056.00 | - | - | - | - | - | |
| GUANIDINOACETIC ACID (M-H)- | - | - | - | - | 2900.00 | 4470.00 | |
| GUANINE (M-H)- | 2237.00 | 2945.50 | - | - | - | - | |
| GUANOSINE 5^-PHOSPHATE (M-H)- | - | 2763.50 | - | - | 1149.00 | 1145.00 | |
| GUANOSINE (M+CL)- | 30017.71 | 31802.56 | 11126.00 | 27873.00 | 18899.43 | 28894.00 | |
| GUANOSINE (M-H)- | 98126.33 | 87513.00 | 47184.00 | - | 52454.00 | 81918.67 | |
| HEPTADECANOIC ACID (M-H)- | 75120.71 | 93263.89 | 171497.00 | 65301.00 | 97123.38 | 105893.57 | |
| HIPPURIC ACID (M-H)- | 1156231.14 | 4850073.22 | 2748393.00 | 1351881.00 | 2227394.14 | 2897030.29 | |
| HOMOCYSTINE (M-H)- | - | 4053.50 | - | - | 3002.50 | 4763.00 | |
| HOMOGENTISIC ACID (M-H)- | - | 28122.00 | - | - | - | - | |
| HOMOVANILLIC ACID (2M-H)- | 5712.57 | 6372.67 | 5479.00 | 5944.00 | 5687.86 | 6949.17 | |
| HOMOVANILLIC ACID (M-H)- | 12367.75 | 24373.20 | - | - | 19048.67 | 20661.00 | |
| HYODEOXYCHOLIC ACID (M-H)- | 352094.57 | 297859.56 | 72883.00 | 1649843.00 | 478092.50 | 265088.14 | |
| HYPOXANTHINE (M-H)- | 387850.86 | 308465.33 | 53712.00 | 391617.00 | 302051.38 | 420064.57 | |
| INDICAN (2M+CL)-[-H2O] | - | 3785.00 | - | - | 7674.00 | 3848.00 | |
| INOSINE 5^-DIPHOSPHATE (M-H)- | 11746.00 | 144690.67 | 18749.00 | 35119.00 | 150012.00 | 50180.00 | |
| INOSINE 5^-PHOSPHATE (M-H)- | 2006.00 | 4468.50 | - | - | 14360.50 | 2231.00 | |
| INOSINE (M+CL)- | 598988.29 | 817626.78 | 266219.00 | 196547.00 | 399914.62 | 351224.71 | |
| INOSINE (M-H)- | 5028685.29 | 7061113.22 | 4463438.00 | 3678260.00 | 4107578.25 | 6619665.14 | |
| ISOCITRIC ACID (M-H)- | 209436.43 | 955129.89 | 495735.00 | 867492.00 | 478503.00 | 1076948.14 | |
| ISOLEUCINE (M-H)- | 539791.57 | 477286.89 | 351881.00 | - | 416946.00 | 525679.20 | |
| ITACONIC ACID (M-H)- | 173677.60 | 85655.50 | - | 27658.00 | 30374.50 | 46182.00 | |
| KYNURENIC ACID (M-H)- | 5937.50 | 9520.00 | - | - | 3921.00 | 4372.67 | |
| KYNURENINE (M-H)- | 88862.00 | 104634.22 | 178485.00 | 86055.00 | 84694.33 | 92747.00 | |
| L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- | 152735.86 | 143650.44 | 150759.00 | 150907.00 | 139119.25 | 143324.00 | |
| LANTHIONINE (M-H)- | 13987.33 | 5681.00 | 9725.00 | 4463.00 | - | 16007.00 | |
| L-ARGININE (M-H)- | 2138.00 | 1825.00 | - | - | 1370.00 | 2484.00 | |
| LAURIC ACID (M-H)- | 116414.57 | 362126.67 | 115732.00 | 44671.00 | 386250.38 | 378710.71 | |
| L-CARNITINE (M+CL)- | - | - | - | - | 5031.00 | - | |
| LEUKOTRIENE B4 (M-H)- | 267995.00 | 80183.56 | 44285.00 | 11260.00 | 43807.75 | 67103.57 | |
| L-FUCOSE 1-PHOSPHATE (M-H)- | 7334.00 | 14399.00 | - | - | - | - | |
| L-HISTIDINE (M-H)- | 22652.14 | 18746.56 | 13650.00 | 26113.00 | 18864.50 | 19611.71 | |
| LIGNOCERIC ACID (M-H)- | 104680.43 | 141927.44 | 67015.00 | 120295.00 | 113241.00 | 201490.14 | |
| LINOLEIC ACID (M-H)- | 6088676.00 | 8326396.33 | 18800000.00 | 6395304.00 | 4396061.75 | 8047602.71 | |
| L-METHIONINE SULFOXIMINE (M-H)- | 26539.00 | - | - | - | - | - | |
| L-TRYPTOPHAN-15N2 [ISTD] (M-H)- | 805771.86 | 845556.78 | 944511.00 | 716370.00 | 845828.62 | 833030.71 | |
| LYSINE (M-H)- | 3197.00 | 3178.71 | - | 2662.00 | 3913.67 | 2599.00 | |
| MALEIC ACID (M-H)- | 71713.14 | 109999.00 | 43581.00 | 105267.00 | 112216.17 | 76342.29 | |
| MALIC ACID (M-H)- | 312301.67 | 235092.00 | - | 283961.00 | 372268.33 | 171040.25 | |
| MALIC ACID (M-H)+[-H2O] | 71996.00 | 114789.88 | - | 11375.00 | 123984.50 | 90612.00 | |
| MANNITOL (M-H)- | - | - | - | 7267.00 | - | 5093.00 | |
| METHIONINE (M-H)- | 3844.00 | 13981.00 | - | - | - | - | |
| METHYL BETA-D-GALACTOSIDE (M+CL)- | 10073.17 | 36552.80 | 155639.00 | 37366.00 | 10050.00 | 31919.00 | |
| METHYLMALONIC ACID (M-H)- | 80997.86 | 84546.56 | 27756.00 | 77608.00 | 99796.43 | 79259.57 | |
| METHYL VANILLATE (M-H)- | 6780.00 | 33097.75 | - | - | 21054.50 | 19855.00 | |
| MEVALONIC ACID (M-H)- | 50295.14 | 39555.00 | 87287.00 | 59589.00 | 52577.71 | 46050.00 | |
| M-HYDROXYMANDELIC ACID (2M-H)- | - | - | - | - | 3977.00 | - | |
| MYRISTIC ACID (M-H)- | 165061.14 | 174201.33 | 206121.00 | 133863.00 | 154227.50 | 152339.71 | |
| MYRISTOLEIC ACID (M-H)- | 19419.71 | 24226.56 | 26224.00 | 9986.00 | 12560.75 | 13748.17 | |
| N-ACETYL-ASPARTIC ACID (M-H)- | - | - | - | 35131.00 | - | 39053.00 | |
| N-ACETYL-D-GLUCOSAMINE (M+CL)- | 38754.33 | 30264.38 | 41167.00 | 37980.00 | 56582.88 | 71269.80 | |
| N-ACETYLGLYCINE (M-H)- | 33701.67 | 54109.00 | 68227.00 | 110475.00 | 29818.80 | 42057.60 | |
| N-ACETYL-L-ALANINE (M-H)- | 105359.17 | 75268.00 | 85155.00 | 135177.00 | 87720.17 | 76622.00 | |
| N-ACETYL-L-PHENYLALANINE (M-H)- | 96548.00 | 195956.56 | 33210.00 | 199401.00 | 143748.71 | 144433.14 | |
| N-ACETYLNEURAMINIC ACID (M-H)- | 1592.00 | 3447.40 | - | - | 6240.38 | 6744.43 | |
| NAD (M-H)- | - | 3718.00 | - | - | - | - | |
| N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O] | 11096.00 | 124972.67 | - | - | 44069.33 | 31949.00 | |
| N-AMIDINO-ASPARTIC ACID (M-H)- | - | 19275.00 | - | - | 38030.00 | - | |
| NERVONIC ACID (M-H)- | 22950.29 | 20070.78 | 59641.00 | 32683.00 | 22977.50 | 25185.57 | |
| NICOTINIC ACID MONONUCLEOTIDE (M-H)- | 1185.00 | 1969.00 | - | - | - | - | |
| N-NITROSODIETHANOLAMINE (M+CL)- | - | 2305.25 | - | 13320.00 | - | 4245.00 | |
| N-OLEOYLGLYCINE (M-H)- | 2971.50 | - | - | - | 6915.00 | 4083.67 | |
| OLEIC ACID (M-H)- | 5256126.14 | 5905633.11 | 7432868.00 | 5460478.00 | 4335336.38 | 6678208.57 | |
| OLEOYL-GLYCEROL (M+CL)- | 271512.60 | 266059.60 | - | 145978.00 | 210006.83 | 297199.20 | |
| OMEGA-HYDROXYDODECANOIC ACID (M-H)- | - | 13662.00 | - | - | 11981.00 | - | |
| O-PHOSPHO-SERINE (2M-H)+ | - | 7592.00 | - | - | 9276.00 | 7827.50 | |
| OPHTHALMIC ACID (M-H)- | 49552.00 | 24227.00 | - | - | 33626.67 | 17020.00 | |
| ORNITHINE (M-H)- | 3295.33 | 4089.50 | 8261.00 | - | - | - | |
| OROTIC ACID (M-H)- | 6346.50 | 8162.50 | - | - | 5907.00 | 6256.00 | |
| O-SUCCINYL-L-HOMOSERINE (M-H)- | 26022.50 | 27719.75 | 19449.00 | 45274.00 | 23235.38 | 23555.75 | |
| OXALIC ACID (M-H)- | 609342.75 | 132170.75 | - | 7338.00 | 215354.60 | 187703.00 | |
| OXALOACETIC ACID (M-H)-[-H2O] | 816623.86 | 740098.56 | 813039.00 | 745103.00 | 813340.25 | 771963.57 | |
| OXOMALONIC ACID (M-H)- | - | 3453.00 | - | - | 3956.50 | - | |
| PALMITIC ACID (M-H)- | 1694325.43 | 1668994.00 | 1821922.00 | 1871074.00 | 1249715.25 | 1553926.86 | |
| PALMITOLEIC ACID (M-H)- | 298189.29 | 291053.00 | 278220.00 | 204015.00 | 230831.00 | 187312.86 | |
| PANTOTHENIC ACID (M+CL)- | 52001.14 | 81411.78 | 26034.00 | 60174.00 | 57273.29 | 75168.57 | |
| PANTOTHENIC ACID (M-H)- | 450110.57 | 549569.44 | 234789.00 | 318042.00 | 431486.50 | 527478.29 | |
| PHENYLALANINE (M-H)- | 1689107.71 | 2202735.89 | 930479.00 | 1429574.00 | 1352196.25 | 1493226.29 | |
| PHENYLPYRUVIC ACID (M-H)- | 9894.25 | 31833.29 | - | - | 30950.00 | 38735.40 | |
| PHTHALIC ACID (M-H)- | 19003.00 | 10362.00 | - | - | 8960.50 | 5192.00 | |
| PHYTANIC ACID (M-H)- | 8876.14 | 16989.78 | 15255.00 | 6355.00 | 16927.00 | 15830.29 | |
| PICOLINIC ACID (M-H)- | - | 1980.00 | - | - | - | - | |
| PIMELIC ACID (M-H)- | - | 54812.67 | 10931.00 | - | 30952.67 | 11241.50 | |
| PINITOL (M+CL)- | 19046.40 | 18972.33 | 156879.00 | 37366.00 | 9996.33 | 55226.33 | |
| PIPECOLIC ACID (M-H)- | 1097.00 | - | - | - | - | - | |
| PROPENOIC ACID (M-H)- | 10629.00 | 3637.00 | - | - | - | - | |
| PROSTAGLANDIN E2 (M-H)- | 4171.00 | 2237.00 | - | - | - | - | |
| PROSTAGLANDIN E2 (M-H)-[-H2O] | 5301.00 | 5755.00 | - | - | - | - | |
| PTERIN (M-H)- | - | - | 1940.00 | - | - | - | |
| PURINE (M-H)- | - | - | - | - | 58182.00 | 8420.00 | |
| PYRROLE-2-CARBOXYLIC ACID (M-H)- | - | - | - | - | - | 1394.00 | |
| PYRUVIC ACID (M-H)- | 43245.33 | 33487.71 | - | 43546.00 | 53082.86 | 58678.00 | |
| QUINIC ACID (M-H)- | 21674.00 | 389799.50 | - | 98910.00 | 25727.00 | 36214.00 | |
| RAFFINOSE (M+CL)- | 65883.43 | 15615.38 | 10872.00 | 13106.00 | 25075.00 | 26673.86 | |
| RETINOIC ACID (M-H)- | 248489.00 | 118400.56 | 226648.00 | 6260.00 | 90772.50 | 161173.86 | |
| RIBITOL (M+CL)- | 45841.67 | 60018.57 | - | 174591.00 | 38065.80 | 62426.40 | |
| RIBOSE (M+CL)- | 25377.67 | 19461.67 | 13631.00 | 28090.00 | 40341.14 | 53483.17 | |
| S-ADENOSYL-L-HOMOCYSTEINE (M-H)- | - | - | - | 35257.00 | 25104.50 | - | |
| SALICYLIC ACID (M-H)- | - | 5311.00 | - | - | 5491.00 | - | |
| SEBACIC ACID (M-H)- | 14016.50 | 34097.80 | 13608.00 | 10175.00 | 24869.50 | 61899.50 | |
| SERINE (M-H)- | 3789.33 | 2034.33 | - | - | 6164.00 | 2236.00 | |
| SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- | 4456.00 | 7935.50 | - | - | 1909.50 | 4749.00 | |
| STACHYOSE (M+CL)- | 10630.00 | 15874.44 | - | 3002.00 | 12659.00 | 10825.14 | |
| STEARIC ACID (M-H)- | 1196150.14 | 1404937.33 | 1159036.00 | 1261520.00 | 1089719.88 | 1291452.71 | |
| SUBERIC ACID (M-H)- | - | - | - | - | - | 5102.00 | |
| SUCCINIC ACID (M-H)- | 852729.43 | 608263.56 | 137079.00 | 356303.00 | 607200.25 | 567185.86 | |
| SUCROSE (M+CL)- | 134166.14 | 135470.38 | 62183.00 | 118570.00 | 307842.62 | 146423.14 | |
| TAURINE (M-H)- | 8177.25 | 7611.25 | - | 9285.00 | 21635.00 | 5512.50 | |
| TAUROLITHOCHOLIC ACID (M-H)- | 107358.33 | 223454.50 | 69092.00 | 117085.00 | 195128.29 | 122252.14 | |
| TEREPHTHALIC ACID (M-H)- | 175202.33 | 180157.00 | - | 4871.00 | - | 130988.33 | |
| THYMIDINE (M+CL)- | 51121.00 | 51098.67 | - | 24152.00 | 44624.71 | 50134.71 | |
| THYMIDINE (M-H)- | 13795.14 | 16482.44 | - | 15768.00 | 15435.50 | 17035.86 | |
| TRANS-ACONITIC ACID (M-H)- | 119086.20 | 220459.00 | - | 76293.00 | 169025.50 | 226045.75 | |
| TRICARBALLYLIC ACID (M-H)- | 21255.00 | 14356.00 | - | - | 24786.50 | 14818.50 | |
| TRICARBALLYLIC ACID (M-H)-[-H2O] | 46936.00 | 100421.00 | - | - | 23753.50 | 6397.75 | |
| TRICOSANOIC ACID (M-H)- | 10132.14 | 9482.78 | 1969.00 | 9027.00 | 7515.50 | 12120.14 | |
| TRIDECANOIC ACID (M-H)- | 14830.86 | 21191.00 | 10747.00 | 9810.00 | 18822.75 | 13864.43 | |
| TRYPTOPHAN (2M-H)- | - | 941751.00 | - | - | 1512954.00 | 935076.00 | |
| TRYPTOPHAN (M-H)- | 3038757.71 | 4592725.78 | 2041128.00 | 3222863.00 | 4118548.25 | 4962493.71 | |
| TYROSINE (M-H)- | 734782.57 | 681474.33 | 522519.00 | 667826.00 | 490282.25 | 822947.71 | |
| UDP-GLUCOSE (M-H)- | 36541.00 | - | - | - | - | - | |
| UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- | - | 12115.00 | - | - | - | - | |
| URACIL 5-CARBOXYLIC ACID (M-H)- | - | - | - | - | - | 2220.00 | |
| URIC ACID (M-H)- | 224058.33 | 282156.88 | 57446.00 | - | 385040.50 | 202109.17 | |
| URIDINE-5-MONOPHOSPHATE #2 (M-H)- | 4817.00 | 23068.57 | 18891.00 | 9792.00 | 37909.75 | 25229.25 | |
| URIDINE (M+CL)- | 821508.14 | 1007570.33 | 344098.00 | 698987.00 | 786853.62 | 950448.00 | |
| URIDINE (M-H)- | 144467.57 | 120995.33 | 79948.00 | 111870.00 | 139061.75 | 143630.86 | |
| UROCANIC ACID (M-H)- | 60179.25 | 40701.29 | 52441.00 | 82270.00 | 71389.20 | 25117.80 | |
| VALINE (M-H)- | 11266.80 | 12662.43 | - | - | 28065.50 | 17202.25 | |
| XANTHINE (M-H)- | 575348.57 | 595684.22 | 309267.00 | 1106539.00 | 391308.25 | 684281.43 | |
| XANTHOSINE (M-H)- | 17671.17 | 15504.38 | 3260.00 | 17339.00 | 25656.17 | 15912.29 | |
| XANTHURENIC ACID (M-H)- | 18905.00 | 18091.50 | - | - | 25609.00 | - | |
| ZEATIN [ISTD] (M+CL)- | 186373.57 | 127770.44 | 200153.00 | 78602.00 | 160948.88 | 106561.57 | |
| ZEATIN [ISTD] (M-H)- | 92220.29 | 69952.33 | 99589.00 | 57283.00 | 88179.12 | 63685.71 |
Factors:
| F1 | Age Category:Old | Sex of individual:Female |
| F2 | Age Category:Old | Sex of individual:Male |
| F3 | Age Category:Old | Sex of individual:Young |
| F4 | Age Category:Unknown | Sex of individual:Male |
| F5 | Age Category:Young | Sex of individual:Female |
| F6 | Age Category:Young | Sex of individual:Male |
