Metabolomics Workbench : NIH Data Repository : Analyze Studies

Data for ST000741

(Analysis AN001155): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structure	F1	F2	F3
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	27145.00	36345.67	44253.60
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	121581.17	204155.00	195698.00
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	-	-	8206.00
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	45893.50	32904.50	32120.50
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	44094.00	58528.67	46600.17
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	16392.17	19923.67	19367.67
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-	10721.60	-	-
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	2916.33	2451.80	2560.50
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-	39401.33	88826.83	62964.80
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE (CAS# 4229-38-3); (...	6445.00	-	-
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)-	19938.00	21155.00	10966.75
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	-	-	67226.00
2^-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-	-	1181.00	-
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	1756.00	4702.20	2993.00
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)-	-	-	1345.00
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	41803.50	56031.67	48181.83
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	5634.00	4216.00	12501.33
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-	-	3460.00	1161.00
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	10910.50	17606.67	14987.17
3^-CMP (CAS# 63-37-6); (M-H)-	-	4648.00	-
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)-	2687.00	-	-
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	290311.83	311556.80	364966.83
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	1334.00	-	14312.00
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	41803.50	56031.67	48442.67
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-	5289.50	5592.00	5408.25
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-	20149.80	55193.00	38183.20
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-	12210.00	8212.00	9897.00
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-	13708.00	2727.50	-
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 4...	2189.00	-	-
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	-	2339.00	-
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	109330.20	129656.50	77757.17
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	109397.40	129656.50	77757.17
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-	5114.50	6223.00	5820.50
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	3105.00	3381.67	2638.00
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	20988.17	20500.00	20240.50
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	45277.67	50293.33	59868.00
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-	21802.75	28820.00	22322.25
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-	20636.00	25861.00	11191.00
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	556690.83	462433.67	368216.50
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	241915.17	227879.50	148931.33
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	1812411.00	2351947.40	1902584.67
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-	5289.50	5592.00	5415.50
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-	62601.00	53023.17	60442.20
ADENOSINE (CAS# 58-61-7); (M+HCOO)-	22181.00	19180.00	9364.00
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	41803.50	56031.67	48442.67
ADPGLUCOSE (CAS# ); (M-H)-	105865.33	103502.00	97321.67
ADP-RIBOSE (CAS# ); (M-H)-	25104.60	24459.80	22390.00
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	290984.00	308309.20	364650.00
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)-	34929.40	10661.50	21916.25
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	48505.00	48769.50	48559.83
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	1931.00	1716.33	1907.00
ARACHIDONATE (CAS# 506-32-1); (M-H)-	82392.50	118950.00	277621.17
ASPARTATE (CAS# 56-84-8); (M-H)-	169897.33	142017.33	128416.00
AZELAIC ACID (CAS# 123-99-9); (M-H)-	34127.17	39647.33	27917.17
BEHENIC ACID (CAS# 112-85-6); (M-H)-	2761.20	3238.40	3659.00
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]	-	40216.00	25351.40
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	-	293342.00	32065.00
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-	9491.00	2277.50	2826.67
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)...	-	-	10481.00
CARNOSINE (CAS# 305-84-0); (M-H)-	-	-	5939.00
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	-	293342.00	32065.00
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-	84563.33	46001.75	38654.75
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	546514.50	515748.17	366799.40
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	15746.50	19890.67	22980.50
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	1912621.17	1941568.50	2106640.67
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	2639557.00	2796187.00	2720968.00
CITRAMALATE (CAS# 2306-22-1); (M-H)-	85601.00	16010.00	54221.00
CITRATE (CAS# 77-92-9); (M-H)-	13183333.33	13116666.67	13133333.33
CITRULLINE (CAS# 372-75-8); (M-H)-	-	3438.00	-
CMP (CAS# 63-37-6); (M-H)-	-	4648.00	-
CORTISOL (CAS# 50-23-7); (M+HCOO)-	-	1577.00	-
CORTISONE (CAS# 53-06-5); (M+CL)-	9707.00	3723.00	1849.00
CORTISONE (CAS# 53-06-5); (M+HCOO)-	13919.00	9569.00	5331.00
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	34295.17	39647.33	27917.17
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)-	1155.00	-	-
CYTIDINE (CAS# 65-46-3); (M+CL)-	2547.50	5117.00	1543.00
CYTIDINE (CAS# 65-46-3); (M-H)-	5600.00	2881.00	4058.00
CYTIDINE (CAS# 65-46-3); (M+HCOO)-	7045.00	4562.00	3589.33
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	-	-	5873.50
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	305369.40	228509.67	235105.67
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-	3238.00	1533.00	-
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	-	-	1655.00
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-	-	1110.00	2390.00
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-	66262.83	89721.33	85860.00
DEOXYGUANOSINE 5^-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)-	78628.00	-	-
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	29511.50	-	14275.00
DEOXYURIDINE (CAS# 951-78-0); (M-H)-	24805.00	7456.00	14837.00
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-	4335.00	7264.67	2734.75
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-	34403.33	-	11379.33
DGDP (CAS# 653-63-4); (M-H)-	-	1600.00	-
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-	33861.33	-	11379.33
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-	44891.60	17481.25	30571.00
DGMP (CAS# 902-04-5); (M-H)-	56420.80	53480.00	48743.60
D-LYXOSE (CAS# 1114-34-7); (M+CL)-	5362.00	-	-
D-LYXOSE (CAS# 1114-34-7); (M-H)-	-	2347.00	3152.00
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	-	-	9507.50
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	51457.17	99693.17	124629.50
D-ORNITHINE (CAS# 348-66-3); (M-H)-	4992.00	3767.00	4629.00
D-PSICOSE (CAS# 551-68-8); (M+CL)-	1203278.00	1918593.00	996344.50
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	1203278.00	1918593.00	996344.50
EDTA (CAS# 60-00-4); (M-H)-	3174.67	13819.50	2942.50
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	15746.50	19890.67	22980.50
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	971728.17	1172689.17	1039553.83
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	6694681.00	7990075.67	6902433.17
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-	20563.00	21155.00	19135.00
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	-	23005.67	-
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)-	101283.00	130331.00	118872.17
FOLIC ACID (CAS# 59-30-3); (M-H)-	29283.33	60810.00	38442.67
FRUCTOSE (CAS# 57-48-7); (M+CL)-	1203278.00	1918593.00	996344.50
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-	31322.33	39826.00	24130.33
FUMARATE (CAS# 110-17-8); (M-H)-	58428.17	55350.60	30538.50
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)-	-	1926.50	-
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	48548.17	48779.33	48525.33
GDPMANNOSE (CAS# ); (M-H)-	83154.67	91401.17	63287.83
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	12250.83	14173.00	13833.17
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	29033.50	30735.67	27280.83
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	360587.50	381535.33	332387.33
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	6553154.83	7741828.00	8717282.00
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	55000.00	-	5873.50
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-	34929.40	10661.50	21916.25
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	-	-	32065.00
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]	2691.00	2286.00	2786.00
GLUCOSE (CAS# 50-99-7); (M+CL)-	1203278.00	1918593.00	996344.50
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-	5738.00	5470.00	1172.00
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	-	1300.00	-
GLUTAMATE (CAS# 56-86-0); (M-H)-	698055.00	547572.00	484893.00
GLUTAMINE (CAS# 56-85-9); (M-H)-	400062.33	267836.50	747236.00
GLUTARATE (CAS# 110-94-1); (M-H)-	-	9372.33	-
GLUTATHIONE (CAS# 27025-41-8); (M-H)-	4452090.50	3818573.33	4085975.00
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	290311.83	311556.80	364966.83
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-	34439.75	25814.00	100802.00
GLYCINE (CAS# 56-40-6); (M-H)-	9887.50	5331.00	2201.00
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	-	2305.00	-
GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)-	105865.33	103502.00	97321.67
GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M-H)-	9795.40	8397.00	8705.00
GUANOSINE (CAS# 118-00-3); (M-H)-	75340.67	93085.83	50851.50
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	3771.50	3542.33	2801.67
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	2812.00	2334.60	3746.40
HIPPURATE (CAS# 495-69-2); (M-H)-	21369.00	35918.17	22120.33
HOMOSERINE (CAS# 672-15-1); (M-H)-	53664.33	47925.00	38416.75
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	723074.33	864435.33	718101.83
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	58282.50	47773.50	37936.80
INOSINE (CAS# 58-63-9); (M-H)-	624212.00	625244.33	597452.00
ISOCITRATE (CAS# 320-77-4); (M-H)-	6553440.83	7622548.00	8750377.67
ISOLEUCINE (CAS# 73-32-5); (M-H)-	478704.67	490934.83	242355.00
ITACONATE (CAS# 97-65-4); (M-H)-	8420.00	4216.00	9801.00
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	9651.50	12093.83	11205.83
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	930102.17	999183.17	864848.67
KYNURENINE (CAS# 343-65-7); (M-H)-	8237.50	17673.83	7704.67
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	223877.67	227178.40	271797.00
LACTOSE (CAS# 63-42-3); (M+CL)-	-	293342.00	32065.00
LACTOSE (CAS# 63-42-3); (M-H)-	-	-	4481.00
L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)-	53664.33	47925.00	31007.60
L-ARGININE (CAS# 74-79-3); (M-H)-	20835.00	17181.00	-
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)-	4779.40	3987.20	4669.75
LEUCINE (CAS# 328-39-2); (M-H)-	478704.67	510145.83	246033.33
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-	-	1360.00	1772.00
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]	-	-	7029.00
L-GULONATE (CAS# 6322-07-2); (M-H)-	55000.00	-	9507.50
L-HISTIDINE (CAS# 71-00-1); (M-H)-	112668.67	92295.67	78829.17
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	2597.17	3425.33	4277.00
LINOLEATE (CAS# 60-33-3); (M-H)-	5277.50	6681.33	6733.00
L-ORNITHINE (CAS# 70-26-8); (M-H)-	4245.25	4154.50	4629.00
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	-	-	67226.00
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	97105.50	103954.17	94835.00
LUMICHROME (CAS# 1086-80-2); (M-H)-	6233.33	4219.67	4352.80
LYSINE (CAS# 56-87-1); (M-H)-	16678.00	15157.25	15021.50
MALATE (CAS# 97-67-6); (M-H)-	1122094.83	693118.83	722657.33
MALATE (CAS# 97-67-6); (M-H)+[-H2O]	236109.00	162894.80	108555.00
MALEAMATE (CAS# 557-24-4); (M-H)-	2356.00	-	-
MALEIC ACID (CAS# 110-16-7); (M-H)-	94791.50	87656.33	43222.67
MALTOSE (CAS# 69-79-4); (M+CL)-	-	293342.00	32065.00
MALTOSE (CAS# 69-79-4); (M+HCOO)-	10776.00	2286.00	2861.33
MANDELIC ACID (CAS# 611-71-2); (M-H)-	1334.00	-	14312.00
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-	34929.40	10661.50	21916.25
MELIBIOSE (CAS# 585-99-9); (M+CL)-	-	293342.00	32065.00
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-	10776.00	2277.50	2861.33
METHIONINE (CAS# 63-68-3); (M-H)-	109971.40	94013.20	79007.75
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	-	2884.50	2690.00
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)-	12666.00	2122.00	-
METHYLMALONATE (CAS# 516-05-2); (M-H)-	160965.67	184917.17	115195.50
MEVALONIC ACID (CAS# 674-26-0); (M-H)-	68473.50	-	-
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	41803.50	56031.67	48442.67
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	4486.00	4808.67	5024.67
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	1640.00	1316.75	1682.00
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	57572.00	48039.50	30445.25
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-	132531.20	107316.00	229380.00
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	30337.83	26081.33	26982.50
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	698051.50	548230.00	448104.25
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	57572.00	48039.50	30445.25
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	57572.00	48039.50	30445.25
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	31351.33	40659.00	31788.60
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	1189.00	1023.00	-
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-	1683.50	1966.50	1501.00
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-	1068.00	2053.50	1215.00
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	19417.33	217010.25	19086.00
NAD (CAS# 53-84-9); (M-H)-	339527.50	365729.00	308070.17
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-	227367.75	120618.00	185453.50
N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)-	-	1484.00	2166.00
NERVONIC ACID (CAS# 506-37-6); (M-H)-	2264.20	2153.67	2654.60
NICOTINATE (CAS# 59-67-6); (M-H)-	18848.50	31726.00	24323.25
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	698055.00	547572.00	484893.00
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-	2103.00	-	-
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+CL)-	1441.00	-	-
NORLEUCINE (CAS# 327-57-1); (M-H)-	478704.67	508253.33	240578.00
OLEIC ACID (CAS# 112-80-1); (M-H)-	15746.50	19890.67	22980.50
OMEPRAZOLE (CAS# 73590-58-6); (M-H)-	1753.00	-	-
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+	4540.00	-	1639.00
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)-	46702.00	33599.50	43400.67
O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)-	46702.00	33599.50	46302.67
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-	381317.17	335822.33	173868.17
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-	-	-	2991.00
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2	23465.00	9787.00	-
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-	4435513.00	3818539.33	4086026.33
PALATINOSE (CAS# 343336-76-5); (M+CL)-	-	293342.00	32065.00
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-	9491.00	2277.50	2826.67
PALMITATE (CAS# 57-10-3); (M-H)-	29694.67	31301.17	30569.50
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	3612.20	3324.00	3859.50
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	418387.67	474386.50	553920.00
PANTOTHENATE (CAS# 79-83-4); (M-H)-	3418575.33	4530902.83	4575606.50
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	10770.17	17606.67	14987.17
PHENYLALANINE (CAS# 63-91-2); (M-H)-	980013.17	982382.67	764776.17
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-	2391.00	-	-
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-	192398.00	80361.00	137396.75
PHOSPHOENOLPYRUVATE (CAS# 138-08-9); (M-H)-	-	7182.00	13930.00
PHYTANATE (CAS# 14721-66-5); (M-H)-	-	1245.00	-
PICOLINIC ACID (CAS# 98-98-6); (M-H)-	14303.00	26878.33	28641.67
PINITOL (CAS# 10284-63-6); (M+CL)-	-	2084.33	1938.00
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)-	1310.00	-	1932.00
PROPENOATE (CAS# 79-10-7); (M-H)-	3292.50	2878.00	-
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-	-	-	2727.50
PTERIN (CAS# 2236-60-4); (M-H)-	1973.00	-	-
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-	55233.25	45163.00	38142.80
PYRIDOXINE (CAS# 65-23-6); (M-H)-	-	9642.00	8246.50
PYRUVATE (CAS# 127-17-3); (M-H)-	32149.00	33473.40	28890.00
RAFFINOSE (CAS# 512-69-6); (M+CL)-	31088.00	99681.67	82133.00
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-	3220.33	7404.67	9438.00
RETINOATE (CAS# 302-79-4); (M-H)-	1729.00	6040.33	5291.00
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-	4777.40	5222.83	5103.67
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	3472.00	3789.00	3227.17
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-	3032.83	3725.00	3270.80
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-	2609.00	3294.00	1172.00
RIBOSE (CAS# 50-69-1); (M+CL)-	5362.00	-	-
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR ...	-	4009.00	-
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	96394.00	116495.50	67851.33
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-	2952.00	2120.00	1288.00
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	42753.17	43865.83	32963.83
SALICYLATE (CAS# 69-72-7); (M-H)-	83875.25	160442.00	307379.00
(-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)-	1479.00	3953.00	2833.00
S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)-	7826.00	14837.00	-
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-	-	-	16464.00
SEBACIC ACID (CAS# 111-20-6); (M-H)-	6324.20	6172.00	5665.75
SERINE (CAS# 56-45-1); (M-H)-	11126.50	10921.80	12061.00
STACHYOSE (CAS# 54261-98-2); (M+CL)-	19404.60	31110.00	21638.83
STACHYOSE (CAS# 54261-98-2); (M-H)-	3857.00	7804.33	9571.60
STEARATE (CAS# 57-11-4); (M-H)-	34332.17	37767.17	36153.00
SUBERIC ACID (CAS# 505-48-6); (M-H)-	12613.83	15157.20	11056.67
SUCCINATE (CAS# 110-15-6); (M-H)-	160965.67	183666.00	115195.50
SUCROSE (CAS# 57-50-1); (M+CL)-	-	293342.00	32065.00
SUCROSE (CAS# 57-50-1); (M+HCOO)-	9491.00	2277.50	2826.67
SULFADIMETHOXINE (CAS# 122-11-2); (M-H)-	-	1989.00	-
TAURINE (CAS# 107-35-7); (M-H)-	140854.17	135639.50	162340.17
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	698051.50	548779.50	445758.50
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]	-	-	2727.50
THYMIDINE (CAS# 50-89-5); (M+CL)-	-	2149.00	-
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	542255.83	515748.17	365923.60
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	15746.50	19890.67	22980.50
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-	-	-	2148.00
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	9085.00	27043.33	11335.00
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	1395.75	1531.00	1483.00
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	496228.33	409402.25	349214.00
TYROSINE (CAS# 60-18-4); (M-H)-	574690.33	540390.00	417250.67
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-	197874.00	151650.75	240641.25
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-	214883.00	148293.33	226878.50
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-	2883453.00	1724944.83	1757765.50
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]	-	6013.00	6985.00
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-	440764.50	219256.00	265193.60
URATE (CAS# 69-93-2); (M-H)-	410584.67	18976.00	5168.00
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-	42359.00	37104.33	43727.00
URIDINE (CAS# 58-96-8); (M+CL)-	469640.50	475088.17	191005.17
URIDINE (CAS# 58-96-8); (M-H)-	370967.17	266544.33	118072.50
URIDINE (CAS# 58-96-8); (M+HCOO)-	284724.25	194948.33	90821.67
UROCANATE (CAS# 104-98-3); (M-H)-	1748.60	3064.50	1386.00
VALINE (CAS# 72-18-4); (M-H)-	20549.00	28820.00	22322.25
XANTHINE (CAS# 69-89-6); (M-H)-	40750.17	50363.00	30766.17
XANTHOSINE (CAS# 146-80-5); (M-H)-	121755.17	128515.17	126353.50
XYLOSE (CAS# 58-86-6); (M+HCOO)-	-	-	9507.50
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	1911495.83	1942175.00	2105415.67
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	2641114.50	2797072.00	2721999.67

Factors:

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