Data for ST000713   

(Analysis AN001114): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structureAll dataF1F2F3F4F5
16:0-18:0 PC (M+H)+
38280.00 50212.00 7094.00 302271.00 554195.00
16:0-18:0 PC (M+NA)+
- 28555.00 - 116380.50 50341.00
16:0 LYSO PC (M+H)+
- - - 11050.00 -
16:0 LYSO PC (M+NA)+
142543.00 8189.00 56767.00 436983.00 307048.00
17ALPHA-HYDROXYPROGESTERONE (M+H)+
- - - 25456.50 2014.00
18:0 LYSO-PE (M+H)+
36273.00 14570.00 210491.00 416104.33 136711.50
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+
36522.00 - 34732.00 71300.00 116722.00
1-METHYLADENOSINE (M+H)+
- 13216.00 11356.00 13495.33 31696.50
1-METHYLXANTHINE (M+H)+
1360949.00 2194184.00 1501732.00 4395800.67 5339735.67
20:0 LYSO PC (M+NA)+
- - 1255.00 - -
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]
98358.00 36550.00 46947.00 167644.00 139895.00
2-DEOXY-D-GLUCOSE (M+NA)+
- 26572.00 53857.00 42951.67 78720.50
3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+
52917.00 - 15134.00 32519.00 37727.00
3-AMINOISOBUTYRIC ACID (M+H)+
- 19503.00 14242.00 13684.00 15794.67
3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O]
- - - 6584.00 -
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]
205155.00 159469.00 101509.00 132806.40 126312.33
3-METHYLADIPIC ACID (M+NA)+
- - 15318.00 10305.00 11852.00
3-METHYLXANTHINE (M+H)+
14100000.00 21500000.00 14300000.00 40966666.67 48959656.00
4-ACETAMINOPHEN SULFATE (M+H)+
92588.00 107794.00 114390.00 - 4229.00
4-GUANIDINOBUTANOIC ACID (M+H)+
53673.00 134334.00 158979.00 63761.00 147073.50
4-HYDROXY-L-PROLINE (M+H)+
61708.00 119394.00 28695.00 61544.60 114043.33
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+
- - - 1390.00 10349.00
5-AMINOPENTANOIC ACID (M+H)+
1327506.00 2139556.00 827308.00 1777716.83 4156884.67
5-HYDROXYINDOLEACETIC ACID (M+H)+
- - - 3248.00 -
5-HYDROXYTRYPTOPHAN (M+H)+
38924.00 - - 27921.00 83354.67
5^-METHYLTHIOADENOSINE (M+H)+
24381.00 36285.00 177852.00 32374.00 17543.50
5-OXOPROLINE (M+H)+
1033694.00 165368.00 98302.00 517913.17 3502396.33
ACETAMINOPHEN (TN TYLENOL) (M+H)+
2042667.00 5252967.00 10800000.00 409973.67 -
ACETAMINOPHEN (TN TYLENOL) (M+NA)+
1506590.00 3478181.00 6572214.00 787429.00 -
ACETYLCARNITINE (M+H)+
4386750.00 - 183640.00 1520449.00 363698.00
ADENOSINE 5^-MONOPHOSPHATE (M+H)+
8422.00 - - 2339.33 269548.00
ADENOSINE (M+H)+
- - - 226182.50 371921.67
ADIPIC ACID (M+NA)+
77663.00 6610.00 56596.00 18151.50 277606.33
ALPHA-LINOLENIC ACID (M+NA)+
13380.00 46936.00 28451.00 20606.33 24687.67
ALPHA-TOCOPHEROL (M+H)+
5355.00 22609.00 4666.00 424352.67 117699.00
ASPARAGINE (M+H)+
12923.00 11229.00 22127.00 22759.40 31367.67
AZELAIC ACID (M+H)+[-H2O]
38176.00 7273.00 29370.00 19118.80 29178.33
AZELAIC ACID (M+NA)+
79034.00 21737.00 64793.00 43095.20 72396.67
BILIVERDIN (M+H)+
389004.00 10910.00 1528.00 191864.33 1233622.67
BILIVERDIN (M+NA)+
21493.00 - - 19420.67 107085.00
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+
99243.00 146991.00 172002.00 116711.17 112802.00
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+
85454.00 129790.00 148705.00 107616.33 115242.67
CAFFEINE (M+H)+
1500282.00 1498193.00 3822711.00 688320.17 1729512.00
CARNITINE (M+H)+
682768.00 36276.00 8603.00 48572.17 27655.67
CARNOSINE (M+H)+
4917.00 15325.00 22181.00 5614.67 9253.00
CHOLESTEROL HYDROGEN SULFATE M+H
- 4604.00 - 3822.00 8489.00
CHOLESTEROL (M+H)+[-H2O]
495236.00 124007.00 92920.00 265016.60 339527.00
CHOLIC ACID (2M+H)+
192845.00 - - - -
CHOLIC ACID (2M+H)+[-H2O]
10289.00 - - - -
CHOLIC ACID (2M+NA)+
349530.00 - - - -
CHOLIC ACID (M+NA)+
879032.00 - - 4276.00 8472.00
CHOLINE M+
117953.00 456357.00 624885.00 741538.17 658466.67
CHOLINE PHOSPHATE (M+H)+
10163.00 12065.00 13972.00 14111.67 38236.67
CITRIC ACID (M+NA)+
300793.00 412868.00 226985.00 231506.17 269889.33
CORTICOSTERONE (M+H)+
- 4861.00 1321.00 3734.00 8681.33
CORTICOSTERONE (M+NA)+
- 7627.00 11097.00 4927.00 15290.33
CORTISOL (M+H)+
10508.00 59747.00 50928.00 35306.50 71306.33
CORTISOL (M+NA)+
24508.00 138246.00 113918.00 73941.00 126341.00
CORTISONE (M+H)+
25757.00 8692.00 2298.00 12582.33 8846.33
CREATINE (M+H)+
97533.00 - 162253.00 125296.00 390377.00
CYSTATHIONINE (M+H)+
13773.00 9973.00 3179.00 9588.00 12215.00
CYSTATHIONINE (M+H)+[-H2O]
- 9243.00 - 6935.40 19069.67
CYSTATHIONINE (M+NA)+
7193.00 10749.00 - 2534.50 18733.00
CYTIDINE (2M+H)+
- - - 7807.00 -
DECANOIC ACID (2M+NA)+
- 5846.00 70300.00 10304.00 17315.50
DEHYDROEPIANDROSTERONE (M+H)+
- - - 10694.00 -
DEOXYCHOLIC ACID (2M+NA)+
15045.00 - - 2174.00 -
DEOXYCHOLIC ACID (M+NA)+
213229.00 4782.00 - 31287.00 28494.00
DEOXYURIDINE (M+NA)+
11354.00 - - 2725.00 -
DESMOSTEROL (M+H)+[-H2O]
- - 3149.00 13634.50 93989.00
DIPALMITOYL-GLYCEROL (M+H)+[-H2O]
5359.00 1882.00 - 18891.50 28754.00
DIPALMITOYL-GLYCEROL (M+NA)+
92160.00 62043.00 34023.00 51962.83 41728.67
DODECENOYLCARNITINE (*) II M+
64749.00 1957.00 - 35595.50 38875.33
EICOSANOYLCARNITINE (*) (M+H)+
- - - 178200.00 100631.00
EICOSENOYLCARNITINE (*) (M+H)+
32904.00 - 3093.00 143498.00 49849.33
ELAIDIC ACID (M+H)+
8156.00 21837.00 52468.00 13256.75 16495.67
EPINEPHRINE (M+H)+
2090.00 97289.00 11448.00 41117.40 126105.33
ETHYLMALONIC ACID (M+NA)+
1796.00 - 14310.00 71362.50 150112.67
FLUCYTOSINE (M+H)+
18823.00 16814.00 10474.00 14261.20 131180.00
GLUCOSE (2M+NA)+
28713.00 42639.00 4432.00 38851.00 64084.33
GLUCOSE (M+NA)+
219969.00 863377.00 110767.00 99531.17 1113669.67
GLUTAMINE (M+NA)+
- - - 8113.00 34185.00
GLUTARYLCARNITINE (*) (M+H)+
474792.00 80070.00 158399.00 124763.75 555835.67
GLUTATHIONE OXIDIZED (M+H)+
- - - - 16090.00
GLUTATHIONE OXIDIZED (M+H2)+2
- - - - 105985.00
GLYCEROL MYRISTATE (M+H)+[-H2O]
- 1441.00 12542.00 3975.33 -
GLYCEROL MYRISTATE (M+NA)+
8506.00 5564.00 188066.00 14129.50 13363.33
GLYCOCHOLIC ACID (2M+H)+
- - - - 34181.00
GLYCOCHOLIC ACID (2M+NA)+
- - - - 84216.50
GLYCOCHOLIC ACID (M+H)+
93817.00 6056.00 9185.00 32305.50 536085.33
GLYCOCHOLIC ACID (M+H)+[-H2O]
43620.00 - 4994.00 16431.17 275482.33
GLYCOCHOLIC ACID (M+NA)+
48799.00 - - 25262.50 377158.67
GUANOSINE (M+H)+
37479.00 123730.00 329859.00 77212.50 2315.00
HEXANOYLCARNITINE (*) M+
224656.00 17372.00 143682.00 79253.83 63312.00
HIPPURIC ACID (M+H)+
436272.00 329828.00 208929.00 296779.20 270765.33
HIPPURIC ACID (M+NA)+
480856.00 339240.00 216424.00 321565.00 375778.00
HYPOXANTHINE (M+H)+
1882690.00 1779758.00 6641879.00 855924.00 2857285.00
HYPOXANTHINE (M+NA)+
378007.00 352185.00 863450.00 330102.80 308903.67
IBUPROFEN CARBOXYLIC ACID (M+NA)+
- - - - 50805.50
INDOLE-3-ACETIC ACID (M+H)+
95839.00 42353.00 16422.00 49561.17 89629.67
INDOLE-3-ACETIC ACID (M+NA)+
50347.00 23040.00 10242.00 26408.00 48887.33
ISO-BUTYRYLCARNITINE (*) (M+H)+
1886380.00 - 667019.00 363101.40 321843.67
ISOLEUCINE (M+H)+
35300000.00 57000000.00 19500000.00 38526787.00 79976613.33
ISOLEUCINE (M+NA)+
279239.00 559445.00 261836.00 483539.50 628716.00
ISOVALERYLCARNITINE (*) (M+H)+
247507.00 - - 443665.00 283620.00
KYNURENIC ACID (M+H)+
39824.00 - - 11800.33 10838.00
KYNURENINE (M+H)+
155575.00 234147.00 157715.00 267821.40 664842.67
LANOSTEROL (M+NA)+
11308.00 - - 2007.00 34791.00
L-ARGININE (M+H)+
16851.00 47670.00 12199.00 35154.80 46836.00
L-ARGININE (M+NA)+
10057.00 98512.00 11015.00 44412.33 75985.00
L-HISTIDINE (M+NA)+
- 6075.00 - 10316.50 13778.67
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+
5927328.00 6472884.00 6427947.00 5970678.83 5408005.00
LUMICHROME (M+NA)+
- - 2251.00 - -
LYSINE (M+H)+
53979.00 58624.00 27596.00 63530.67 98677.00
LYSINE (M+NA)+
17992.00 17991.00 7018.00 32238.00 26120.33
METHIONINE (M+H)+
1073090.00 2400877.00 1519765.00 1927698.17 5310704.00
METHYL BETA-D-GALACTOSIDE (M+NA)+
2140.00 - - 2954.00 15262.00
METHYL INDOLE-3-ACETATE (M+H)+
- 6973.00 2926.00 4935.67 6104.00
METHYL INDOLE-3-ACETATE (M+NA)+
- 9944.00 8786.00 7344.33 3154.33
N-ACETYL-D-GLUCOSAMINE (M+NA)+
- - - - 9771.50
N-ACETYL-DL-METHIONINE (M+H)+[-H2O]
- - - 1778.00 -
N-ACETYL-DL-SERINE (M+H)+
133558.00 - 11965.00 8830.25 22388.50
N-ACETYL-DL-SERINE (M+H)+[-H2O]
- 202997.00 61511.00 448009.80 2853984.67
N-ACETYL-D-TRYPTOPHAN (M+H)+
- - - - 5524.00
N-ACETYL-D-TRYPTOPHAN (M+NA)+
- - - - 4454.00
N-ACETYL-L-LEUCINE (M+H)+
1954.00 - - 4943.50 4164.00
N-ACETYL-L-LEUCINE (M+NA)+
5284.00 - - 4151.00 7731.33
N-ACETYL-L-PHENYLALANINE (M+H)+
- - - 5090.00 -
N-ACETYL-L-PHENYLALANINE (M+NA)+
3371.00 - - 2243.67 -
N-ACETYLNEURAMINIC ACID (M+NA)+
7246.00 - 4636.00 24648.00 24268.33
NAPROXEN (M+H)+
- 4961.00 - 2524788.00 3294449.00
NAPROXEN (M+NA)+
- - - 1229966.00 1543265.50
NICOTINAMIDE (M+H)+
419981.00 - 878179.00 558592.00 671729.50
NICOTINIC ACID (M+H)+
- - - - 11108.00
NONANOIC ACID (M+NA)+
3419.00 1626.00 - 2336.67 1403.00
OCTANOYLCARNITINE (*) (M+H)+
393216.00 18823.00 158773.00 144586.17 95406.33
OCTENOYLCARNITINE (*) M+
702965.00 37933.00 312830.00 257063.40 278016.33
OLEAMIDE (M+H)+
- 13255.00 13346.00 14292.60 14008.67
OLEIC ACID (M+H)+
11121.00 9480.00 4669.00 11463.50 12217.67
OLEIC ACID (M+NA)+
- - - 3747.00 8280.00
OLEOYL-GLYCEROL (M+H)+
7826.00 - 128486.00 30218.00 15123.50
OLEOYL-GLYCEROL (M+H)+[-H2O]
- - 96413.00 - -
OLEOYL-GLYCEROL (M+NA)+
72289.00 272035.00 10500000.00 341599.50 715115.50
OMEPRAZOLE (M+H)+
61709.00 - 31030.00 6189.00 9956.00
OMEPRAZOLE SULFONE (M+H)+
263881.00 - 32688.00 11464.50 80385.00
ORNITHINE (M+H)+
30294.00 31682.00 9089.00 14057.60 47040.00
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+
70984.00 58335.00 645601.00 - 2011.00
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+
256787.00 62679.00 406957.00 3841.50 27002.00
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+
807165.00 471397.00 2022025.00 31883.00 80221.00
PANTOTHENIC ACID (M+H)+
98858.00 18798.00 46941.00 31629.20 82693.33
PANTOTHENIC ACID (M+NA)+
83871.00 11972.00 31160.00 23763.20 127015.67
PHENYLALANINE (M+H)+
395696.00 350857.00 450672.00 800146.50 828560.50
PROGESTERONE (M+H)+
- - - 9960.00 -
PROLINE (M+H)+
6473.00 6056.00 299692.00 11308.67 14827.67
PROPIONYLCARNITINE (*) (M+H)+
1876855.00 7911.00 376211.00 459761.75 431026.00
PROSTAGLANDIN E2 (M+H)+
48909.00 - 15027.00 28012.50 96879.33
RAFFINOSE (M+NA)+
2949.00 3083.00 4043.00 11149.00 26476.67
RIBOFLAVIN (M+H)+
6822.00 - - 2227.00 5891.50
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+
9042.00 17626.00 28481.00 6833.50 34236.00
SEBACIC ACID (M+H)+[-H2O]
12418.00 - - - -
SEBACIC ACID (M+NA)+
25530.00 - 3592.00 7019.00 9453.67
SEROTONIN (M+H)+
- 170568.00 669027.00 - -
SEROTONIN (M+NA)+
- - 115841.00 30674.50 -
SPERMIDINE (M+H)+
15522.00 41659.00 1501014.00 33179.50 17121.50
SUBERIC ACID (M+H)+[-H2O]
16876.00 2578.00 11813.00 4854.25 8773.33
SUBERIC ACID (M+NA)+
44051.00 10162.00 25869.00 16614.60 25434.33
SUCROSE (M+NA)+
17840.00 33598.00 - 29698.67 22953.33
TAUROCHOLIC ACID (M+H)+[-H2O]
- - - 4649.00 70811.50
TAUROCHOLIC ACID (M+NA)+
- - - 8660.00 95681.00
TETRADECENOYLCARNITINE (*) M+
- - - 37500.00 18154.00
THEOBROMINE (M+H)+
304977.00 392235.00 1156472.00 517150.17 984873.00
THEOBROMINE (M+NA)+
56469.00 94394.00 13156.00 9308.33 19915.00
THEOPHYLLINE (M+H)+
207317.00 - 264297.00 157353.67 402631.00
THEOPHYLLINE (M+NA)+
55438.00 92676.00 105076.00 47203.00 62169.00
THROMBOXANE B2 (M+NA)+
- 1027.00 2377.00 2413.33 11275.00
THYMIDINE (M+H)+
- - - 2931.00 -
THYMIDINE (M+NA)+
74556.00 - - 1243.00 -
THYROXINE (M+H)+
24779.00 5342.00 - 15681.20 16464.00
TRYPTOPHAN (M+H)+
9883585.00 11100000.00 9292182.00 22066666.67 21860974.67
TRYPTOPHAN (M+NA)+
265945.00 311989.00 377263.00 565424.33 656884.33
TYROSINE (M+H)+
4605757.00 3539309.00 2906025.00 5646146.83 11076599.00
TYROSINE (M+NA)+
206438.00 67502.00 58726.00 269599.25 233283.00
URIC ACID (M+H)+
2572103.00 2704709.00 2423271.00 2105247.50 2413090.33
URIDINE (M+H)+
- 97674.00 252147.00 12118.00 -
URIDINE (M+NA)+
33211.00 54030.00 196102.00 30788.00 53685.00
UROCANIC ACID (M+H)+
- - - 16354.00 -
VALINE (M+H)+
3820829.00 6538902.00 2802675.00 4081098.67 10812231.67
VALINE (M+NA)+
84344.00 134985.00 57182.00 113788.25 210760.67
XANTHOSINE (M+H)+
- 2957.00 9458.00 11320.00 5003.00

Factors:

F1level of dysplasia:HGD | malignant transformation:No
F2level of dysplasia:HGD & PDA | malignant transformation:yes
F3level of dysplasia:HGD & PDA | malignant transformation:Yes
F4level of dysplasia:LGD | malignant transformation:No
F5level of dysplasia:N/A | malignant transformation:No
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