Data for ST000713
Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 |
---|---|---|---|---|---|---|
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:
F1 | level of dysplasia:HGD | malignant transformation:No |
F2 | level of dysplasia:HGD & PDA | malignant transformation:yes |
F3 | level of dysplasia:HGD & PDA | malignant transformation:Yes |
F4 | level of dysplasia:LGD | malignant transformation:No |
F5 | level of dysplasia:N/A | malignant transformation:No |