Metabolomics Workbench : NIH Data Repository : Analyze Studies

Data for ST000823

(Analysis AN001307): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structure	F1	F2	F3
10-HYDROXYDECANOIC ACID (M+H)+[-H2O]	-	4550.00	2160.00
10-HYDROXYDECANOIC ACID (M+Na)+	4476.00	-	-
16:0-18:0 PC (M+H)+	29433.50	10319.00	91152.00
16:0 LYSO PC (M+H)+	487216.25	108514.33	209343.67
16:0 LYSO PC (M+Na)+	309495.00	43273.67	114639.67
18:0 LYSO-PE (M+H)+	130302.50	43033.00	128275.00
18:0 LYSO-PE (M+Na)+	80536.00	1401790.50	-
1-METHYLADENOSINE (M+H)+	10304.00	6735.67	7874.67
1-METHYLURIC ACID (M+H)+	2631.00	26128.00	3805.00
1-METHYLXANTHINE (M+H)+	656711.50	383680.50	1143114.00
1-METHYLXANTHINE (M+Na)+	21514.00	13595.00	19318.00
20:0 LYSO PC (M+H)+	8996.00	-	18576.00
20:0 LYSO PC (M+Na)+	4135.00	-	7425.00
24:0 SM (D18:1/24:0) (M+H)+	459989.75	53779.50	647938.00
24:0 SM (D18:1/24:0) (M+Na)+	50941.00	9580.00	29694.33
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]	19125.00	40206.00	-
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+	-	10578.00	6755.00
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+Na)+	11265.00	22501.00	16128.50
2-DEOXY-D-GLUCOSE (M+Na)+	56868.33	101514.67	139632.00
2^-DEOXYGUANOSINE (M+H)+	37682.67	98200.33	189221.00
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+	21818.00	46506.00	4468.00
2-HYDROXYBUTYRIC ACID (M+Na)+	20397.00	-	16929.00
3-(4-HYDROXYPHENYL)LACTIC ACID (M+Na)+	-	12167.00	-
3-AMINO-4-HYDROXYBENZOIC ACID (M+H)+	-	2756.00	-
3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O]	4554.00	4069.50	4361.00
3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+[-H2O]	-	2438.00	-
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	30875.00	33303.00	31487.33
3-HYDROXYLAUROYLCARNITINE (*) (M+H)+	-	1106.00	-
3-METHOXYTYROSINE (M+H)+	14300.50	-	50421.00
3-METHYL-2-OXINDOLE (M+H)+	1613.00	-	-
3-METHYLXANTHINE (M+H)+	-	-	9146.00
4-ACETAMIDOBUTANOIC ACID (M+H)+	7141.50	16070.00	-
4-ACETAMIDOBUTANOIC ACID (M+Na)+	-	72765.00	-
4-ACETAMINOPHEN SULFATE (M+H)+	-	80066.00	11517.00
4-ACETAMINOPHEN SULFATE (M+Na)+	-	24402.00	-
4-GUANIDINOBUTANOIC ACID (M+H)+	1288.00	-	-
4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O]	-	-	57911.00
4-HYDROXY-L-PROLINE (M+H)+	25669.00	58321.67	124942.33
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+	1237.00	-	-
5-AMINOLEVULINIC ACID (M+Na)+	10824.67	8519.33	19771.67
5-AMINOPENTANOIC ACID (M+H)+	573872.67	88790.33	866272.00
5-HYDROXYTRYPTOPHAN (M+H)+	-	25052.50	16363.00
5-METHYLCYTOSINE (2M+H)+	-	-	2760.00
5^-METHYLTHIOADENOSINE (M+H)+	2779.00	-	6460.00
5-OXOPROLINE (M+H)+	582764.50	347641.50	1124473.33
5-OXOPROLINE (M+Na)+	30824.25	31547.33	23229.00
5-VALEROLACTONE (M+H)+	-	6667.00	4588.00
ACETAMINOPHEN (TN TYLENOL) (M+H)+	79663.00	1413858.00	-
ACETAMINOPHEN (TN TYLENOL) (M+Na)+	-	-	1765.00
ACETYLCARNITINE (M+H)+	187861.00	381965.00	-
ADENOSINE 5^-MONOPHOSPHATE (M+H)+	-	-	2702.00
ADIPIC ACID (M+H)+	2765.00	1315.00	-
ADIPIC ACID (M+Na)+	37615.00	31853.33	14624.00
ALLANTOIN (M+H)+	-	-	4580.00
ALLANTOIN (M+Na)+	-	-	7028.00
ALLOPREGNANOLONE (M+Na)+	-	1310.00	-
ALPHA-LINOLENIC ACID (M+Na)+	50339.00	58446.33	71594.00
ALPHA-TOCOPHEROL (M+H)+	25512.00	1302.00	1142.00
ANDROSTERONE (M+Na)+	-	-	1017.00
ASPARAGINE (M+H)+	10968.50	5744.33	9689.00
ASPARAGINE (M+Na)+	-	-	1233.00
ASPARTIC ACID (M+Na)+	16872.00	-	17712.00
AZELAIC ACID (M+H)+	2154.00	4461.00	-
AZELAIC ACID (M+H)+[-H2O]	24352.50	33435.33	19696.67
AZELAIC ACID (M+Na)+	68126.50	95324.67	51620.33
BILIVERDIN (M+H)+	279151.00	57298.00	7520.00
BILIVERDIN (M+Na)+	16539.00	-	-
BIOTIN (M+H)+	-	2765.00	-
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	46495.75	41992.33	37629.00
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+Na)+	525858.75	476187.67	435959.67
BUTYRYLCARNITINE (*) (M+H)+	38018.33	60071.67	57023.00
CAFFEINE (M+H)+	556824.33	637178.00	154162.00
CAFFEINE (M+Na)+	12263.50	18568.50	1792.00
CALCIDIOL (M+H)+	3703.00	-	-
CALCIDIOL (M+H)+[-H2O]	15817.00	-	-
CARNITINE (M+H)+	68299.33	59418.33	170127.00
CARNOSINE (M+H)+	4134.00	3258.00	3876.50
CARNOSINE (M+Na)+	3775.00	5595.00	-
CHOLESTEROL HYDROGEN SULFATE M+[-HSO4]	52115.50	20161.00	24838.50
CHOLESTEROL (M+H)+[-H2O]	266299.50	177867.00	236550.00
CHOLINE PHOSPHATE (M+H)+	58991.00	5547.00	45248.50
CITRIC ACID (M+H)+[-H2O]	4110.00	-	4064.00
CITRIC ACID (M+Na)+	76303.25	158100.67	242755.00
CITRULLINE (M+H)+	4960.33	18045.00	3846.33
CITRULLINE (M+Na)+	8783.00	-	6738.00
CORTICOSTERONE (M+H)+	7243.67	-	10946.67
CORTICOSTERONE (M+Na)+	10037.00	1650.00	15677.00
CORTISOL (M+H)+	26692.00	7763.67	47901.67
CORTISOL (M+Na)+	40504.50	12471.67	67284.33
CORTISONE (M+H)+	4635.00	5470.67	7676.00
CORTISONE (M+Na)+	4256.33	5421.00	4767.33
CREATINE (M+H)+	107907.33	71113.33	180280.00
CREATININE (M+H)+	26812.00	29867.33	45296.00
CREATININE (M+Na)+	6244.00	9920.00	45944.50
CYSTATHIONINE (M+H)+	9833.00	-	20986.50
CYSTATHIONINE (M+H)+[-H2O]	3724.00	3151.00	18549.00
CYSTATHIONINE (M+Na)+	-	-	2229.00
CYSTEIC ACID (M+H)+	2298.00	-	4305.00
CYSTINE (M+H)+	15536.00	-	11660.00
CYSTINE (M+Na)+	2363.00	-	3824.00
DECANOIC ACID (2M+Na)+	36311.50	15062.00	26658.50
DECENOYLCARNITINE (*) (M+H)+	5882.00	-	6213.00
DEOXYCHOLIC ACID (M+Na)+	-	-	3271.00
DEPHOSPHO-COA (M+Na)+	1382.00	1275.00	1106.00
DESMOSTEROL (M+H)+[-H2O]	4786.00	3490.00	-
DETHIOBIOTIN (M+H)+[-H2O]	3033.00	-	-
D-GLUCOSAMINE 6-SULFATE (M+H)+[-H2O]	-	-	1205.00
D-GLUCOSAMINE (M+H)+	101673.00	980903.00	1876.00
DOXYLAMINE (M+H)+	1109.00	-	-
DUMP (M+H)+	11736.00	7768.67	5649.67
EICOSADIENOYLCARNITINE (*) (M+H)+	-	4124.00	-
EICOSENOYLCARNITINE (*) (M+H)+	2503.00	5529.00	-
ELAIDIC ACID (M+H)+	37365.75	13386.33	62667.67
ELAIDIC ACID (M+Na)+	15496.00	1868.00	18100.00
EPIBRASSINOLIDE [ISTD] (M+H)+	3911828.25	3829010.00	3699747.67
EPIBRASSINOLIDE [ISTD] (M+Na)+	2162081.50	2126628.00	2053135.00
EPINEPHRINE (M+H)+	1609.00	-	1305.00
ERYTHRITOL (M+Na)+	61349.00	-	-
ESTRONE (M+H)+	7210.50	6333.33	7400.50
GALACTITOL OR DULCITOL (M+Na)+	60251.00	7125.50	41337.50
GENTISURIC ACID (M+H)+	-	1857.00	-
GLUCOSE (2M+Na)+	83420.00	-	66213.00
GLUCOSE (M+Na)+	492300.00	56338.33	895843.67
GLUTAMIC ACID (M+H)+	-	-	2730.00
GLUTAMIC ACID (M+H)+[-H2O]	7878.00	-	15657.00
GLUTARYLCARNITINE (*) (M+H)+	-	-	17635.00
GLUTATHIONE OXIDIZED (M+H)+	-	-	3696.00
GLUTATHIONE OXIDIZED (M+H2)+2	-	-	35224.00
GLYCEROL MYRISTATE (M+H)+	13481.00	-	-
GLYCEROL MYRISTATE (M+H)+[-H2O]	6681.33	4884.67	5658.00
GLYCEROL MYRISTATE (M+Na)+	127729.50	38946.67	18142.33
GLYCINE (M+H)+	16124.00	-	-
GLYCOCHENODEOXYCHOLIC ACID (M+H)+	11285.00	-	4030.50
GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O]	90157.00	18523.00	48202.00
GLYCOCHENODEOXYCHOLIC ACID (M+Na)+	60295.50	7125.50	41663.50
GLYCOCHOLIC ACID (M+H)+	20418.50	6018.00	18359.33
GLYCOCHOLIC ACID (M+H)+[-H2O]	11251.50	3195.00	6296.00
GLYCOLITHOCHOLIC ACID (M+H)+[-H2O]	8320.00	-	-
GUANOSINE (M+H)+	6408.50	-	64284.00
HEXANOYLCARNITINE (*) M+	22343.50	81032.50	4494.33
HIPPURIC ACID (M+H)+	84402.33	100282.50	89699.67
HIPPURIC ACID (M+Na)+	79666.75	86239.67	105024.00
HISTAMINE (M+Na)+	-	1310.00	-
HOMOCYSTEINE (M+H)+	10721.00	12772.50	33826.00
HOMOGENTISIC ACID (M+H)+	19541.50	48981.00	36774.00
HOMOGENTISIC ACID (M+H)+[-H2O]	-	4122.00	-
HOMOSERINE (M+Na)+	-	-	3821.00
HYPOXANTHINE (M+H)+	32059.00	68746.33	236909.00
HYPOXANTHINE (M+Na)+	38635.50	59871.00	164543.67
IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O]	-	280124.00	11509.00
IBUPROFEN CARBOXYLIC ACID (M+Na)+	-	757145.00	26822.00
INDOLE-3-ACETIC ACID (M+Na)+	23073.00	1249.00	2498.00
INOSINE 5^-PHOSPHATE (M+H)+	-	-	1120.00
INOSINE (M+H)+	12307.00	-	246360.00
INOSINE (M+Na)+	29641.50	4504.50	177417.00
ISO-BUTYRYLCARNITINE (*) (M+H)+	40758.33	73445.00	55259.67
ISOLEUCINE (M+H)+	6812679.75	2349167.33	15179719.00
ISOLEUCINE (M+Na)+	371635.00	152018.00	281112.00
ISOVALERYLCARNITINE (*) (M+H)+	29143.25	102904.00	39906.33
KYNURENINE (M+H)+	637446.00	45286.00	69146.00
KYNURENINE (M+Na)+	8266.00	-	-
L-ARGININE (M+H)+	15135.00	22568.00	26144.33
L-ARGININE (M+Na)+	18817.50	41656.00	25913.33
LAURIC ACID (M+Na)+	-	-	2571.00
LAUROYLCARNITINE (M+H)+	-	-	3134.00
LEUKOTRIENE B4 (M+H)+	-	-	1891.00
LEUKOTRIENE B4 (M+Na)+	-	-	7575.00
L-HISTIDINE (M+H)+	4000.00	4610.00	6569.00
L-HISTIDINE (M+Na)+	-	4429.00	6513.00
L-HISTIDINOL (M+H)+	-	-	1199.00
LITHOCHOLIC ACID (M+Na)+	3836.00	4623.00	-
L-RHAMNOSE (2M+Na)+	-	-	1022.00
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	8106387.50	8023175.33	8233819.67
LYSINE (M+H)+	61743.50	54675.00	50185.00
LYSINE (M+Na)+	26899.00	12025.00	16957.00
MALIC ACID (M+Na)+	-	-	6300.00
METHIONINE (M+H)+	-	1860.00	-
MEVALONIC ACID (M+Na)+	-	8204.00	-
M-HYDROXYMANDELIC ACID (M+H)+[-H2O]	-	3413.00	-
N-ACETYL-ASPARTIC ACID (M+Na)+	3181.00	6292.00	4465.00
N-ACETYL-D-GLUCOSAMINE (M+Na)+	-	-	5636.00
N-ACETYL-DL-SERINE (M+H)+	-	-	9956.00
N-ACETYL-DL-SERINE (M+H)+[-H2O]	858025.00	358199.00	1396061.00
N-ACETYL-DL-SERINE (M+Na)+	-	1737.00	-
N-ACETYLGLYCINE (M+Na)+	17843.00	19646.00	16840.50
N-ACETYL-L-ALANINE (M+H)+	-	45778.00	-
N-ACETYL-L-ALANINE (M+Na)+	34005.33	117259.00	21618.33
N-ACETYL-L-LEUCINE (M+H)+	1186.00	-	4296.50
N-ACETYL-L-LEUCINE (M+Na)+	7204.00	-	6425.00
N-ACETYL-L-PHENYLALANINE (M+Na)+	1763.00	1232.00	2681.00
N-ACETYLNEURAMINIC ACID (M+Na)+	-	5396.00	-
NAD (M+2H)+2	-	-	1816.00
N-ALPHA-ACETYL-L-LYSINE (M+H)+	-	-	11419.00
NAPROXEN (M+H)+	53510.00	-	-
NAPROXEN (M+Na)+	40493.00	-	-
N-CYCLOHEXYLFORMAMIDE (M+H)+	12980.25	12800.00	14043.67
N-CYCLOHEXYLFORMAMIDE (M+Na)+	8335.00	8408.00	7494.33
NICOTINAMIDE (M+H)+	21810.00	11730.33	93494.50
N-METHYL-ASPARTIC ACID (M+Na)+	2650.00	-	-
NORADRENALINE (M+H)+[-H2O]	-	-	5207.00
N(PAI)-METHYL-L-HISTIDINE (M+H)+	4166.00	-	9093.00
N(PAI)-METHYL-L-HISTIDINE (M+Na)+	-	-	2147.00
OCTENOYLCARNITINE (*) M+	43075.67	108488.50	11652.50
OLEAMIDE (M+H)+	56878.00	-	-
OLEIC ACID (M+H)+	-	16043.00	-
OLEIC ACID (M+Na)+	248163.75	121251.33	202490.33
OLEOYL-GLYCEROL (M+H)+	112784.00	57993.00	70475.00
OLEOYL-GLYCEROL (M+H)+[-H2O]	54624.50	34830.33	37845.33
OLEOYL-GLYCEROL (M+Na)+	1978861.00	859707.00	1391591.33
OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O]	2321.00	2796.00	3226.00
OMEGA-HYDROXYDODECANOIC ACID (M+Na)+	7439.00	-	-
OMEPRAZOLE SULFONE (M+H)+	6608.00	32588.00	51970.00
ORNITHINE (M+H)+	27710.00	7964.50	20630.00
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+	-	80945.00	15501.00
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+	-	59068.50	15422.50
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+Na)+	-	226317.00	22396.00
PANTOTHENIC ACID (M+H)+	13564.50	23333.00	13507.67
PANTOTHENIC ACID (M+Na)+	14949.00	15434.00	8361.67
PHENYL ACETATE (M+H)+	2729.00	-	-
PHENYLALANINE (M+H)+	285504.25	260611.33	172024.67
PHENYLALANINE (M+Na)+	5405.67	6305.50	6317.50
PIMELIC ACID (M+H)+[-H2O]	1520.00	-	-
PIMELIC ACID (M+Na)+	5474.00	6094.50	-
PIPECOLIC ACID (M+H)+	-	-	4661.00
PREGNENOLONE (M+Na)+	-	-	1668.00
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+	7605.00	3472.00	20029.00
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O]	18891.00	6962.00	-
PROGESTERONE (M+H)+	3530.75	3821.00	3718.67
PROLINE (M+H)+	249318.50	55752.00	697025.00
PROLINE (M+Na)+	51706.00	-	85317.00
PROPIONYLCARNITINE (*) (M+H)+	93050.33	163682.50	-
PROSTAGLANDIN E2 (M+H)+	1070.00	2208.50	37116.50
PROTOPORPHYRIN (M+H)+	-	-	5080.00
PURINE (M+H)+	19453.00	-	-
RAFFINOSE (M+Na)+	6559.00	3075.00	5542.33
RIBOSE (M+K)+	-	6371.00	2605.00
RIBOSE (M+Na)+	345529.00	331519.67	229140.67
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+	-	-	1149.00
SALICYLURIC ACID (M+H)+	-	1449.00	-
SEBACIC ACID (M+Na)+	5630.00	7068.00	3962.67
SELENOMETHIONINE (M+H)+	-	-	2534.00
S-HEXYL-GLUTATHIONE (M+Na)+	-	-	25977.00
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	-	-	11513.00
SPERMIDINE (M+H)+	11527.00	50224.00	135045.67
SPERMINE (M+H)+	40448.00	102606.00	297355.67
SPHINGANINE (M+H)+	1969.00	-	-
SPHINGOSINE (M+H)+[-H2O]	18853.00	-	-
STACHYOSE (M+Na)+	-	-	1272.00
STEAROYLCARNITINE (*) (M+H)+	15251.50	34396.00	23002.00
SUBERIC ACID (M+H)+	-	1658.00	-
SUBERIC ACID (M+H)+[-H2O]	6554.50	7942.33	4874.33
SUBERIC ACID (M+Na)+	19379.75	22536.00	13184.33
SUCROSE (M+Na)+	9064.33	7468.67	17199.33
TAUROCHENODEOXYCHOLIC ACID (M+H)+	6522.00	-	-
TAUROCHENODEOXYCHOLIC ACID (M+Na)+	4461.00	-	-
TAUROLITHOCHOLIC ACID (M+H)+	-	-	4505.00
TESTOSTERONE (M+Na)+	-	-	1114.00
TETRADECENOYLCARNITINE (*) M+	-	9248.00	-
THEOBROMINE (M+H)+	261458.00	728626.00	124013.00
THEOBROMINE (M+Na)+	13265.00	58160.00	1275.00
THEOPHYLLINE (M+H)+	66548.00	62713.50	28893.00
THEOPHYLLINE (M+Na)+	24644.67	24247.00	13482.50
THREONINE (M+H)+[-H2O]	-	-	16254.00
THYROXINE (M+H)+	-	-	3691.00
TRYPTOPHAN (M+H)+	37560.00	34222.00	31503.67
TRYPTOPHAN (M+Na)+	142908.00	86191.00	94260.50
TYROSINE (M+H)+	868531.50	731686.00	3103149.67
TYROSINE (M+Na)+	23512.00	49074.00	105835.33
URIC ACID (M+H)+	633799.00	954526.33	781530.67
URIC ACID (M+Na)+	71216.33	68382.00	49458.50
URIDINE-5-MONOPHOSPHATE (M+H)+	6624.50	3075.00	5473.33
URIDINE (M+H)+	1298.00	-	96680.00
URIDINE (M+Na)+	-	-	94637.00
UROCANIC ACID (M+H)+	6253.50	4231.00	-
URSODIOL (M+Na)+	65415.00	5252.00	11088.00
VALINE (M+H)+	840851.00	293457.33	2369205.33
VALINE (M+Na)+	71245.00	19697.50	52306.67
XANTHINE (M+H)+	-	7966.00	248497.00
XANTHOSINE (M+H)+	-	-	18995.00
ZEATIN [ISTD] (M+H)+	769577.50	714073.33	612182.67

Factors:

F1	Diagnosis:IPMN \| Dysplasia:LGD
F2	Diagnosis:MCN \| Dysplasia:LGD
F3	Diagnosis:SCA \| Dysplasia:N/A