Metabolomics Workbench : NIH Data Repository : Analyze Studies

Data for ST000741

(Analysis AN001156): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structure	F1	F2	F3
1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-...	1528.00	2350.50	-
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+	6267.00	-	7563.00
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+	94506.00	117845.75	78766.60
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+	66704.50	89157.83	89955.33
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+	535273.00	503209.83	701702.00
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+	-	1429.00	-
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+	-	70410.00	37962.00
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+	34664.20	32197.50	35282.67
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+	228148.50	299011.00	248034.50
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+	4781.00	-	4518.00
1-METHYLNICOTINAMIDE (CAS# ); M+	5175387.17	3346266.83	4080430.50
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O]	106219.00	53465.75	89613.83
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+	112381.50	79908.50	136427.33
1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O]	3521.20	3228.00	5127.00
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+	20443.33	22707.33	29314.50
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+	-	18534.00	1337.00
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+	-	624326.00	135347.00
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O]	23621.00	25597.00	17740.00
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+	-	-	1060.00
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+	1850.00	-	2833.50
2^-DEOXYINOSINE (CAS# 890-38-0); (2M+H)+	3735.00	-	-
2^-DEOXYINOSINE (CAS# 890-38-0); (M+H)+	1669.00	1495.00	-
2^-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+	2396.00	2995.67	2367.00
2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M...	1609.75	1160.00	2041.67
2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+	-	-	2400.00
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+	46420.00	61550.67	56838.00
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O]	303333.75	294403.00	262681.60
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+	2423.33	3420.00	1363.60
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+	-	1448.00	-
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]	2664.33	3926.00	2340.00
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+	1232.00	3259.00	-
3^-CMP (CAS# 63-37-6); (M+H)+	31641.67	18953.00	31076.67
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+	12837.20	8050.20	10134.25
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O]	1390.00	1723.00	-
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+	6718.00	4691.50	4545.50
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+	46420.00	62214.67	56838.00
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+	9756.00	10265.00	-
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+	10699.67	19471.00	14119.17
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+	-	13165.00	11209.00
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 4...	2633.00	2125.67	-
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H...	3019.50	-	1518.00
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+	6035.00	4412.50	5402.33
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+	2981.00	7589.00	2612.00
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+	3032.00	7205.00	2373.50
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O]	177674.67	195581.17	238217.00
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+	6471.00	3475.00	3622.33
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+	241135.67	1743499.00	2431500.17
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+	5250.50	4945.67	8546.00
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+	172947.00	131082.00	-
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+	-	-	1746.00
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+	1251751.67	1152851.67	810932.00
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+	257178.00	271877.00	190790.67
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+	1755653.00	1996653.33	1786484.20
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+	208037.00	-	-
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+	9756.00	8819.00	-
ABRINE (CAS# 526-31-8); (M+H)+	-	-	2087.00
ACETYLCHOLINE (CAS# 51-84-3); M+	-	6115.00	6114.00
ADENINE (CAS# 73-24-5); (M+H)+	2069.50	103778.50	1304.00
ADENOSINE 5^-DIPHOSPHATE (CAS# 58-64-0); (M+H)+	170808.83	233932.67	293929.50
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+	132116.83	163680.83	160303.00
ADENOSINE 5^-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+	4038.00	2943.00	-
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+	45967.00	62214.67	56838.00
ADPGLUCOSE (CAS# ); (M+H)+	3937.00	3297.40	3518.83
ADP-RIBOSE (CAS# ); (M+H)+	3128.50	6396.20	5419.50
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]	56459.83	90876.50	74697.83
AHBA (CAS# 76045-71-1); (M+H)+	-	1448.00	-
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O]	138964.33	97654.25	77728.67
ALANINE (CAS# 56-41-7); (M+H)+	4837.00	-	-
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]	12837.20	8050.20	11272.00
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+	2214.50	-	-
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]	-	14254.00	-
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+	38389.60	23415.40	20068.00
ANDROSTERONE (CAS# 53-41-8); (M+NA)+	4668.00	-	28358.00
ANTHRANILATE (CAS# 118-92-3); (M+H)+	4100.33	14531.40	6326.60
ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+	2974.00	4421.50	2937.67
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]	-	16023.00	-
ASPARTATE (CAS# 56-84-8); (M+H)+	55810.17	26379.80	41640.33
ASPARTATE (CAS# 56-84-8); (M+NA)+	1914.00	-	-
AZELAIC ACID (CAS# 123-99-9); (M+NA)+	61731.33	69696.33	61812.20
BENZOIN (CAS# 119-53-9); (M+NA)+	-	1514.67	5291.00
BETA-ALANINE (CAS# 107-95-9); (M+H)+	126020.17	100942.60	103178.25
BETAINE (CAS# 107-43-7); (M+H)+	240792.50	1067332.83	1530286.83
BETAINE (CAS# 107-43-7); (M+NA)+	10470.80	9095.25	7315.17
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+	4460.00	14281.00	12067.20
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+	1828237.33	2068776.33	2266894.00
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+	-	-	2112.00
BIURET (CAS# 108-19-0); (M+NA)+	1217.00	-	1490.00
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+	10144.50	17683.50	13381.25
CAFFEINE (CAS# 58-08-2); (M+H)+	22397.00	14931.00	-
CAFFEINE (CAS# 58-08-2); (M+NA)+	4267.00	7002.50	4823.25
CALCIDIOL (CAS# 19356-17-3); (M+NA)+	9564.00	41099.00	32623.50
CARNOSINE (CAS# 305-84-0); (M+H)+	4426.00	-	4054.50
CELLOBIOSE (CAS# 528-50-7); (M+NA)+	4460.00	14281.00	11853.60
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]	178276.50	195666.17	238289.80
CHOLINE (CAS# 62-49-7); M+	61077.67	72250.83	94998.00
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+	1068831.83	1616848.50	1409329.00
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+	83665.33	138239.50	99449.33
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+	-	-	1046.00
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+	7362388.33	7764451.83	7600672.50
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]	1167.00	-	-
CITRATE (CAS# 77-92-9); (M+NA)+	65004.17	78782.67	63305.83
CITRULLINE (CAS# 372-75-8); (M+NA)+	-	1418.00	-
CMP (CAS# 63-37-6); (M+H)+	31641.67	18953.00	31076.67
CORTISONE (CAS# 53-06-5); (M+NA)+	17058.00	-	-
CREATINE (CAS# 57-00-1); (M+H)+	4906832.20	4012048.17	4321567.20
CREATININE (CAS# 60-27-5); (M+H)+	161236.00	-	-
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+	5674.00	6550.67	4140.50
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+	3422.00	1101.00	1414.00
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+	1689.00	1048.00	2163.20
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+	-	-	2341.00
CYTOSINE (CAS# 71-30-7); (M+H)+	5669.50	12633.80	5251.00
CYTOSINE (CAS# 71-30-7); (M+NA)+	-	145670.25	129635.00
DEBRISOQUIN (CAS# 581-88-4); (M+H)+	80733.50	6107.00	415305.00
DECANOATE (CAS# 334-48-5); (2M+NA)+	20102.50	32152.25	27783.17
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+	-	-	1100.00
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]	6660.67	6261.00	6719.60
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+	-	-	6414.00
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+	-	17145.00	12135.50
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+	4584.00	5857.00	5303.00
DEPHOSPHO-COA (CAS# 3633-59-8); (M+NA)+	-	2862.50	-
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]	9632.50	10071.00	-
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+	5011.60	2971.00	2456.00
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+	1472.00	-	-
DGMP (CAS# 902-04-5); (M+H)+	85156.00	146934.67	133852.00
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]	9632.50	10071.00	-
D-ORNITHINE (CAS# 348-66-3); (M+H)+	-	2785.00	-
D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O]	-	-	1652.00
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]	4708.00	15696.00	17287.00
DUMP (CAS# 964-26-1); (2M+NA)+	1436.00	3542.67	3077.33
ELAIDIC ACID (CAS# 112-79-8); (M+H)+	-	-	1046.00
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+	31427.25	36947.25	16643.75
ERUCIC ACID (CAS# 112-86-7); (M+NA)+	9605.60	11439.00	9991.33
ERYTHRITOL (CAS# 149-32-6); (M+NA)+	1036.00	-	1996.00
ESTRONE (CAS# 53-16-7); (M+H)+	-	12228.00	-
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+	-	-	2105.00
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+	15332.00	20240.83	22085.17
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+	10119.83	11977.17	13507.50
FOLIC ACID (CAS# 59-30-3); (M+H)+	20370.00	41342.17	32820.00
FOLIC ACID (CAS# 59-30-3); (M+NA)+	10244.00	20263.17	16445.17
FRUCTOSE (CAS# 57-48-7); (M+NA)+	84485.67	285392.67	197758.40
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+	1336.00	-	-
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+	-	-	26461.00
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O]	137396.50	186279.20	201093.50
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+	38389.60	23415.40	20068.00
GDPMANNOSE (CAS# ); (M+H)+	2895.67	4871.00	3109.50
GDPMANNOSE (CAS# ); (M+NA)+	2099.00	1020.00	2479.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+	-	-	1464.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+	127910.00	130679.50	140970.33
GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+	1218.00	-	1754.00
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+	5744.33	1858.00	2009.00
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]	4708.00	15696.00	6664.00
GLUCOSE (CAS# 50-99-7); (M+NA)+	84485.67	285392.67	197758.40
GLUTAMATE (CAS# 56-86-0); (M+H)+	3924592.50	3924050.00	4151076.50
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]	3049530.83	2627083.17	2781996.50
GLUTAMINE (CAS# 56-85-9); (M+NA)+	91235.50	133913.00	108410.50
GLUTARATE (CAS# 110-94-1); (M+NA)+	3589.50	4195.00	-
GLUTATHIONE (CAS# 27025-41-8); (M+H)+	7577315.67	6138878.33	7435571.83
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2	12823277.00	10248081.33	12983333.33
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]	14977.50	-	-
GLYCINE (CAS# 56-40-6); (M+H)+	5255.00	7478.00	5115.50
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O]	-	-	1038.00
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+	10001.50	10476.25	9947.33
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+	207345.50	258927.00	275139.33
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+	4814.50	1312.00	-
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O]	-	2217.00	12330.50
GUANINE (CAS# 73-40-5); (M+H)+	362519.50	295072.40	293330.80
GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+	3937.00	3297.40	3518.83
GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H2O]	1010.00	-	-
GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M+H)+	5992.50	8472.50	9449.00
GUANOSINE (CAS# 118-00-3); (M+H)+	438148.17	406045.83	303957.50
GUANOSINE (CAS# 118-00-3); (M+NA)+	-	19155.00	18224.00
HOMOSERINE (CAS# 672-15-1); (M+H)+	421498.00	335878.50	320268.50
HOMOSERINE (CAS# 672-15-1); (M+NA)+	5256.50	7771.50	7739.00
HOMOVANILLATE (CAS# 306-08-1); (M+H)+	14703.00	8948.00	8443.50
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+	-	2106.00	31075.00
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+	84627.50	65970.83	104510.33
INDOLE (CAS# 120-72-9); (2M+NA)+	1569.00	-	-
INOSINE (CAS# 58-63-9); (M+H)+	794897.40	470949.33	662409.50
INOSINE (CAS# 58-63-9); (M+NA)+	342342.00	275967.17	327429.00
ISOLEUCINE (CAS# 73-32-5); (M+H)+	33250000.00	28566666.67	30950000.00
ISOLEUCINE (CAS# 73-32-5); (M+NA)+	177772.25	183037.67	134807.75
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+	260708.20	263112.00	283362.50
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+	1208817.17	1269575.00	1335579.33
KYNURENINE (CAS# 343-65-7); (M+H)+	485239.50	862357.00	226544.17
KYNURENINE (CAS# 343-65-7); (M+NA)+	9237.83	19232.00	7901.67
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+	-	-	1380273.50
LACTOSE (CAS# 63-42-3); (M+K)+	12609.00	16971.20	25208.00
LACTOSE (CAS# 63-42-3); (M+NA)+	4200.00	14281.00	13076.60
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+	421498.00	336142.83	319488.83
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]	289470.00	299011.00	278119.50
LANOSTEROL (CAS# 79-63-0); (M+NA)+	3653.00	-	-
L-ARGININE (CAS# 74-79-3); (M+NA)+	4412.25	6205.00	4945.00
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+	42838.50	51322.60	54818.67
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+	7029.50	5077.83	4756.67
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+	2479.00	3095.00	1560.50
L-CARNITINE (CAS# 541-15-1); (M+H)+	968980.00	971590.33	821299.00
LEUCINE (CAS# 328-39-2); (M+H)+	33316666.67	28683333.33	31066666.67
LEUCINE (CAS# 328-39-2); (M+NA)+	177772.25	183037.67	134807.75
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+	12311.00	24333.25	17304.50
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]	-	-	1011.00
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+	1485.00	-	-
L-HISTIDINE (CAS# 71-00-1); (M+H)+	56953.33	46820.33	42833.00
L-HISTIDINE (CAS# 71-00-1); (M+NA)+	3955.00	2589.00	2032.00
LINOLEATE (CAS# 60-33-3); (M+NA)+	1781.00	-	-
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+	-	15917.00	16642.00
LOPERAMIDE (CAS# 34552-83-5); (M+H)+	-	-	3020.00
L-ORNITHINE (CAS# 70-26-8); (M+H)+	-	2785.00	-
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+	1056882.33	1100236.33	1220961.00
LUMICHROME (CAS# 1086-80-2); (M+H)+	19453.00	14847.00	-
LUMICHROME (CAS# 1086-80-2); (M+NA)+	67669.33	48312.00	48701.83
LYSINE (CAS# 56-87-1); (M+H)+	134355.80	67121.75	95879.67
LYSINE (CAS# 56-87-1); (M+NA)+	-	-	5146.50
MALATE (CAS# 636-61-3); (M+NA)+	6291.25	8264.25	1948.50
MALEAMATE (CAS# 557-24-4); (M+H)+	26712.17	3745.00	11871.00
MALTOSE (CAS# 69-79-4); (M+NA)+	4204.25	14281.00	13478.80
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+	1472.00	-	-
MELIBIOSE (CAS# 585-99-9); (M+K)+	12609.00	16971.20	25208.00
MELIBIOSE (CAS# 585-99-9); (M+NA)+	4460.00	14281.00	12067.20
MENAQUINONE (CAS# 11032-49-8); (M+H)+	-	-	1842.00
METHIONINE (CAS# 63-68-3); (M+H)+	6864538.33	5838740.00	5706710.17
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+	11184.83	10783.50	4890.33
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+	127251.67	123347.50	124288.33
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+	7330.00	-	-
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O]	-	-	1360.00
M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O]	-	1311.00	-
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+	46420.00	62214.67	56838.00
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+	84485.67	285392.67	197758.40
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+	3400.50	-	-
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+	6152.20	3780.25	6124.60
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+	32119.83	26290.83	32253.33
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+	3760388.00	1496546.00	1404503.60
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]	3039493.50	2641798.17	2774612.83
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+	55936.00	80205.80	67912.00
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+	2804.50	-	-
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+	3400.50	-	-
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+	2412.50	3738.50	2781.33
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+	2652.00	2489.00	1815.00
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+	2466.00	-	-
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+	1814.00	4610.60	2141.50
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+	36647.83	139573.67	59109.00
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+	2971.33	8095.25	8979.50
NAD (CAS# 53-84-9); (M+2H)+2	425781.67	426465.33	432879.50
NAD (CAS# 53-84-9); (M+H)+	1333232.67	1430302.33	1448781.33
NAD (CAS# 53-84-9); (M+NA)+	25670.00	35165.33	26447.33
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+	2697.50	8929.67	-
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+	2492.00	3479.33	4162.00
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+	24291.20	23594.83	25583.83
NICOTINAMIDE (CAS# 98-92-0); (M+H)+	521399.00	329608.25	266176.50
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+	-	11923.00	15599.00
NICOTINATE (CAS# 59-67-6); (M+H)+	454086.00	588869.83	547370.33
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+	3926372.25	3924050.00	4013015.50
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+	56110.00	80205.80	69248.20
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O]	9952.67	11145.83	9548.80
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+	36569.33	29135.00	38030.50
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+	-	4736.00	4787.50
NONANOATE (CAS# 112-05-0); (M+NA)+	5923.00	-	-
NORADRENALINE (CAS# 51-41-2); (M+H)+	112015.00	158067.83	127151.33
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]	25120.00	-	28457.00
NORLEUCINE (CAS# 327-57-1); (M+H)+	33316666.67	28600000.00	31066666.67
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]	23966666.67	23166666.67	23350000.00
NORVALINE (CAS# 6600-40-4); M+[-CO2H]	2803400.17	2691043.50	2633016.33
NORVALINE (CAS# 6600-40-4); (M+H)+	4417891.17	4710746.67	4295657.50
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+	3662.50	4480.75	3612.50
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+	2603054.17	1730860.33	1651762.17
OLEAMIDE (CAS# 301-02-0); (M+H)+	1142.00	-	1706.00
OLEIC ACID (CAS# 112-80-1); (M+H)+	-	-	1046.00
OLEIC ACID (CAS# 112-80-1); (M+NA)+	490446.50	396924.17	412315.83
OMEPRAZOLE (CAS# 73590-58-6); (M+H)+	11809.50	-	-
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+	1344.50	1778.50	-
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+	-	3216.75	4382.00
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+	68047.00	62624.25	74519.25
O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+	67688.50	62624.25	74519.25
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+	3254690.00	2738158.83	1657942.33
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+	-	12936.00	1824.00
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2	12823277.00	10248778.67	12966666.67
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+	7577191.67	6138659.33	7434457.17
PALATINOSE (CAS# 343336-76-5); (M+NA)+	4212.00	14281.00	12067.20
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+	268303.00	155999.50	428247.00
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+	200526.33	111263.00	327772.50
PANTOTHENATE (CAS# 79-83-4); (M+H)+	1833328.17	2523802.00	2461893.00
PANTOTHENATE (CAS# 79-83-4); (M+NA)+	2876556.50	3797944.00	3748439.50
PARAXANTHINE (CAS# 611-59-6); (M+NA)+	24730.25	40576.50	32818.25
PHENETHYLAMINE (CAS# 64-04-0); (M+H)+	7913.00	-	15753.00
PHENYLALANINE (CAS# 63-91-2); (M+H)+	23966666.67	23166666.67	23350000.00
PHENYLALANINE (CAS# 63-91-2); (M+NA)+	380039.83	402726.33	367034.50
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+	634684.50	594561.33	370889.33
PHTHALATE (CAS# 88-99-3); (M+NA)+	4926.00	10666.33	14194.75
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+	10562.00	7554.00	53796.00
PICOLINIC ACID (CAS# 98-98-6); (M+H)+	249012.20	588867.50	437011.00
PINITOL (CAS# 10284-63-6); (M+NA)+	12779.67	10783.50	5212.67
PIPECOLATE (CAS# 535-75-1); (M+H)+	42594.17	30035.33	34922.67
PIPECOLATE (CAS# 535-75-1); (M+NA)+	28648.20	32958.20	24681.50
PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+	2107.00	-	2899.00
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+	2273.50	-	1517.50
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+	2417.00	-	1842.00
PROGESTERONE (CAS# 57-83-0); (M+H)+	1356.50	1527.00	1123.00
PROLINE (CAS# 147-85-3); (M+H)+	1868706.00	1802295.67	2010835.33
PROLINE (CAS# 147-85-3); (M+NA)+	-	1715.00	-
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+	3795.00	2448.50	3248.20
PTERIN (CAS# 2236-60-4); (M+H)+	-	1783.00	2879.00
PURINE (CAS# 120-73-0); (M+H)+	-	1289.00	-
PYRIDOXAL (CAS# 66-72-8); (M+H)+	21281.67	21406.33	22869.25
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]	19198.00	-	22392.33
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+	62056.67	52089.33	51488.17
PYRIDOXINE (CAS# 65-23-6); (M+H)+	867455.83	1090033.67	948525.17
QUINATE (CAS# 77-95-2); (M+NA)+	-	-	1785.00
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+	-	1988.00	1180.00
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+	57708.83	61368.33	56685.00
RAFFINOSE (CAS# 512-69-6); (M+K)+	16505.67	37617.83	37995.83
RAFFINOSE (CAS# 512-69-6); (M+NA)+	6199.60	35157.00	21856.00
RIBOFLAVIN (CAS# 83-88-5); (M+H)+	7219.17	8514.00	7684.00
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+	18080.00	24206.00	21880.67
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR ...	-	-	1786.00
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+	187505.20	138444.50	130550.80
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+	110214.33	124114.33	85473.17
SALICYLAMIDE (CAS# 65-45-2); (M+H)+	3190.00	-	-
SARCOSINE (CAS# 107-97-1); (M+H)+	128037.00	98576.80	106068.75
SEBACIC ACID (CAS# 111-20-6); (M+NA)+	4147.00	1443.00	-
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+	6562.80	2555.60	6495.50
SERINE (CAS# 56-45-1); (M+H)+	28506.00	22584.50	23788.67
SHIKIMATE (CAS# 138-59-0); (M+NA)+	-	-	1217.00
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+	612748.83	531666.50	194854.00
SPERMIDINE (CAS# 124-20-9); (M+H)+	196068.50	229050.33	113074.83
SPERMINE (CAS# 71-44-3); (M+H)+	3063.67	4476.50	2987.50
SPHINGANINE (CAS# 764-22-7); (M+H)+	10387.33	17581.00	17480.17
SPHINGOSINE (CAS# 123-78-4); (M+H)+	25692.00	28387.50	46582.83
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]	14845.33	17022.33	25657.50
SPHINGOSINE (CAS# 123-78-4); (M+NA)+	125438.67	149089.67	190755.20
SQUALENE (CAS# 111-02-4); (M+K)+	-	-	1006.00
STACHYOSE (CAS# 54261-98-2); (M+K)+	11565.83	20464.00	18014.17
STACHYOSE (CAS# 54261-98-2); (M+NA)+	4095.67	16645.00	12518.40
SUBERIC ACID (CAS# 505-48-6); (M+NA)+	20051.00	27294.50	19854.25
SUCROSE (CAS# 57-50-1); (M+NA)+	4460.00	14281.00	12067.20
SULFADIMETHOXINE (CAS# 122-11-2); (M+NA)+	-	3293.00	-
TAURINE (CAS# 107-35-7); (M+H)+	46644.00	36409.00	76615.33
TAURINE (CAS# 107-35-7); (M+K)+	14161.20	5508.33	25947.00
TAURINE (CAS# 107-35-7); (M+NA)+	15904.17	26338.80	20044.40
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+	26345.67	21056.00	16355.00
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]	33254.00	13517.50	24598.00
THEOBROMINE (CAS# 83-67-0); (M+NA)+	20496.40	36668.50	31519.50
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+	24093.00	40285.25	33907.40
THIAMIN (CAS# 59-43-8); M+	341465.50	363655.33	330799.83
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]	73866.17	76289.83	67960.67
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]	228148.50	299011.00	300950.00
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+	-	3118.00	-
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+	6035.00	4412.50	4746.67
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]	-	16023.00	-
TRYPTAMINE (CAS# 61-54-1); (M+H)+	-	1597.00	3494.00
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+	5129.50	4774.25	-
TRYPTOPHAN (CAS# 73-22-3); (M+H)+	5840427.33	4464546.67	4409667.50
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+	348049.75	345434.83	321501.50
TYROSINE (CAS# 60-18-4); (M+H)+	15200000.00	13916666.67	13933333.33
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O]	-	2884.00	-
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+	28122.17	21624.83	21871.00
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+	-	-	1037.00
URATE (CAS# 69-93-2); (M+H)+	53666.00	-	-
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+	-	1187.00	1085.00
URIDINE (CAS# 58-96-8); (M+H)+	16486.50	2484.00	-
URIDINE (CAS# 58-96-8); (M+NA)+	58104.20	36460.17	27199.75
UROCANATE (CAS# 104-98-3); (M+H)+	23952.20	24932.60	29601.50
URSODIOL (CAS# 128-13-2); (M+NA)+	-	17145.00	12135.50
VALINE (CAS# 72-18-4); (M+H)+	4439640.17	4750765.17	4267458.67
VALINE (CAS# 72-18-4); (M+NA)+	17593.67	29681.67	14949.67
XANTHINE (CAS# 69-89-6); (M+H)+	48444.17	61149.75	39400.00
XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (2M+H)+	15148.00	10173.00	6461.00
XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (M+H)+	-	1380.00	-
XANTHOSINE (CAS# 146-80-5); (M+H)+	22876.80	26971.50	28190.00
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+	5466.33	5733.67	6803.17
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O]	21646.00	10329.00	21554.50
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+	7357571.33	7764010.50	7597959.50

Factors:

F1	subject type:Healthy control
F2	subject type:Mild disease
F3	subject type:POOLED
F4	subject type:Severe disease