Data for ST000713
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 |
|---|---|---|---|---|---|---|
| 16:0 LYSO PC (M+CL)- | - | 2000.00 | 5177.00 | 35935.50 | - | |
| 16:0 LYSO PC (M+HCOO)- | 182497.00 | 78600.00 | 157693.00 | 463498.25 | 204452.33 | |
| 18:0 LYSO-PE (M-H)- | 53879.00 | 23624.00 | 206748.00 | 230874.33 | 85955.50 | |
| 1-METHYLURIC ACID (M-H)- | 101616.00 | 125093.00 | 48907.00 | 114261.67 | 112683.00 | |
| 1-METHYLXANTHINE (M-H)- | 57416.00 | 248991.00 | 141001.00 | 35831.00 | 56820.00 | |
| 2-DEOXY-D-GLUCOSE (M+CL)- | - | - | 461237.00 | 473415.00 | 582133.00 | |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- | 540177.00 | 657618.00 | 1158428.00 | 772842.33 | 1096917.33 | |
| 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- | 5390.00 | - | - | 7941.67 | 23330.00 | |
| 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- | 591325.00 | 54214.00 | 209518.00 | 234868.00 | 515209.33 | |
| 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- | 64024.00 | 37267.00 | 28434.00 | 20875.75 | 179838.50 | |
| 4-ACETAMINOPHEN SULFATE (M-H)- | 2762950.00 | 3641779.00 | 3690817.00 | 88205.67 | 242589.00 | |
| 4-HYDROXYBENZOIC ACID (M-H)- | 13928.00 | - | - | 8948.50 | 33320.00 | |
| 4-NITROPHENOL (M-H)- | 13247.00 | 16247.00 | 15378.00 | 11937.00 | 10714.00 | |
| 4-PYRIDOXIC ACID (M-H)- | 49159.00 | - | - | 13031.67 | 73613.00 | |
| 5-HYDROXYTRYPTOPHAN (M-H)- | 9038.00 | - | - | 6204.50 | 26393.00 | |
| 5^-METHYLTHIOADENOSINE (M+CL)- | - | - | 17630.00 | 2533.00 | - | |
| 5-OXOPROLINE (M-H)- | 339923.00 | 253256.00 | 159089.00 | 481049.50 | 3697743.67 | |
| 5-VALEROLACTONE (M+HCOO)- | - | 52976.00 | - | - | 121960.00 | |
| ACETAMINOPHEN (TN TYLENOL) (M-H)- | 55530.00 | 228695.00 | 554391.00 | 20973.00 | - | |
| ADIPIC ACID (M-H)- | 61519.00 | 21396.00 | 26999.00 | 27700.50 | 219214.67 | |
| ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- | 408212.00 | 605770.00 | 132336.00 | 380907.80 | 437862.67 | |
| ALPHA-LINOLENIC ACID (M+HCOO)- | 81439.00 | 188415.00 | 152617.00 | 128060.00 | 183698.33 | |
| ARACHIDIC ACID (M-H)- | 18728.00 | 23459.00 | 26394.00 | 41684.17 | 47121.67 | |
| ARACHIDONIC ACID (M-H)- | 1176957.00 | 1108798.00 | 3497885.00 | 1403914.33 | 2985480.33 | |
| AZELAIC ACID (M-H)- | 116109.00 | 34819.00 | 66241.00 | 51249.67 | 105014.00 | |
| BEHENIC ACID (M-H)- | 12750.00 | 9128.00 | 12899.00 | 17883.50 | 13683.33 | |
| BENZOIC ACID #2 (M-H)- | - | - | - | 3994.00 | 4055.00 | |
| BENZOIC ACID (M-H)- | 15227.00 | 9926.00 | 17151.00 | 48034.00 | 37120.00 | |
| BILIVERDIN (M-H)- | 46906.00 | 2789.00 | - | 23772.80 | 106170.67 | |
| CHOLIC ACID (2M-H)- | 191290.00 | - | - | - | - | |
| CHOLIC ACID (M+CL)- | 78009.00 | - | - | 3220.00 | - | |
| CHOLIC ACID (M-H)- | 1650726.00 | - | - | 28638.00 | 17137.33 | |
| CIS-11-EICOSENOIC ACID (M-H)- | 41758.00 | 93259.00 | 408612.00 | 93119.00 | 87130.67 | |
| CITRAMALIC ACID (M-H)- | 2065.00 | 12512.00 | 37188.00 | 52172.33 | 80556.33 | |
| CITRIC ACID (M-H)- | 29727.00 | 21806.00 | 288706.00 | 653359.00 | 808146.00 | |
| CORTICOSTERONE (M+HCOO)- | - | 3981.00 | 4619.00 | 3228.00 | 10066.33 | |
| CORTISOL (M+CL)- | 8951.00 | 29914.00 | 25245.00 | 21127.83 | 49474.00 | |
| CORTISONE (M+CL)- | 38215.00 | 11298.00 | 7447.00 | 16845.17 | 13608.00 | |
| DEHYDROASCORBIC ACID (M-H)- | 137210.00 | - | - | 40067.00 | 75958.00 | |
| DEOXYADENOSINE (M+CL)- | - | 24326.00 | 20448.00 | 2520.00 | - | |
| DEOXYCHOLIC ACID (M+CL)- | 11659.00 | - | - | 1228.00 | 2520.00 | |
| DEOXYCHOLIC ACID (M-H)- | 371518.00 | - | - | 65884.67 | 44340.33 | |
| DEOXYURIDINE (M+CL)- | 99826.00 | - | 24111.00 | 12162.50 | 19712.50 | |
| DEOXYURIDINE (M+HCOO)- | - | - | - | - | 2809.00 | |
| DOCOSAHEXAENOIC ACID (M-H)- | 234418.00 | 359165.00 | 2144468.00 | 435947.50 | 703654.00 | |
| EDTA (M-H)- | - | - | - | - | 5876.00 | |
| EPIBRASSINOLIDE [ISTD] (M+CL)- | 41268.00 | 39548.00 | 46992.00 | 47280.50 | 49158.33 | |
| ERUCIC ACID (M-H)- | 66802.00 | 42093.00 | 67768.00 | 70353.00 | 81050.33 | |
| ETHYLMALONIC ACID (M-H)- | 84923.00 | - | - | 18336.00 | 11525.00 | |
| FUMARIC ACID (M-H)- | 31664.00 | 15976.00 | 44150.00 | 36024.50 | 20747.50 | |
| GLUCONIC ACID (M-H)- | - | 313152.00 | - | - | 84393.00 | |
| GLUCOSE (M+CL)- | 4927516.00 | 1286210.00 | 2794889.00 | 556770.17 | 951597.00 | |
| GLUTAMINE (M-H)- | - | 14883.00 | - | 9121.33 | 17254.33 | |
| GLUTARIC ACID (M-H)- | 114828.00 | 2396.00 | 23692.00 | 20348.50 | 18841.33 | |
| GLUTATHIONE (OXIDIZED) (M-H)- | - | - | - | - | 11146.00 | |
| GLYCERIC ACID (M-H)- | 69381.00 | 3053.00 | 29357.00 | 36489.60 | 40028.33 | |
| GLYCOCHOLIC ACID (2M-H)- | - | - | - | - | 95526.00 | |
| GLYCOCHOLIC ACID (M-H)- | 203479.00 | 10066.00 | 17152.00 | 66899.17 | 1203703.00 | |
| GLYCOLITHOCHOLIC ACID (M-H)- | 18130.00 | 1322.00 | - | 23590.00 | 24023.50 | |
| HEPTADECANOIC ACID (M-H)- | 45236.00 | 75570.00 | 45437.00 | 57032.83 | 78172.67 | |
| HEXACOSANOIC ACID (M-H)- | 4286.00 | 4163.00 | 2912.00 | 5450.50 | 4081.50 | |
| HIPPURIC ACID (M-H)- | 678107.00 | 515157.00 | 316936.00 | 461364.00 | 431556.67 | |
| HYODEOXYCHOLIC ACID (M-H)- | 763948.00 | 646263.00 | 294774.00 | 814701.83 | 383371.33 | |
| HYPOXANTHINE (M-H)- | 48350.00 | 77828.00 | 395071.00 | 102898.20 | 33938.50 | |
| IBUPROFEN CARBOXYLIC ACID (M-H)- | 2485.00 | - | - | - | 72595.00 | |
| INDOLE-3-ACETIC ACID (M-H)- | 8570.00 | 3772.00 | - | 5820.60 | 8739.67 | |
| INOSINE 5^-DIPHOSPHATE (M-H)- | - | - | 3467.00 | 14349.33 | 5851.00 | |
| INOSINE 5^-PHOSPHATE (M-H)- | - | - | - | 1199.00 | - | |
| INOSINE (M-H)- | 121299.00 | 166121.00 | 848646.00 | 156919.40 | 94534.50 | |
| ISOCITRIC ACID (M-H)- | 234796.00 | 39467.00 | 144310.00 | 243401.60 | 229274.33 | |
| ISOLEUCINE (M-H)- | 225129.00 | 460005.00 | 233281.00 | 704374.00 | 873218.67 | |
| KYNURENIC ACID (M-H)- | 8313.00 | - | - | 3907.00 | 2821.50 | |
| L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- | 12187.00 | 127749.00 | 139190.00 | 103034.00 | 75607.67 | |
| LAURIC ACID (M-H)- | 12086.00 | 19908.00 | 26444.00 | 11033.00 | 37250.33 | |
| L-HISTIDINE (M-H)- | 4805.00 | 17009.00 | 5523.00 | 61076.00 | 39463.67 | |
| LIGNOCERIC ACID (M-H)- | 12060.00 | 16118.00 | 17855.00 | 21895.67 | 14811.00 | |
| LINOLEIC ACID (M-H)- | 905556.00 | 1716146.00 | 6209926.00 | 1166260.83 | 1639718.33 | |
| L-TRYPTOPHAN-15N2 [ISTD] (M-H)- | 429986.00 | 498556.00 | 476708.00 | 488706.17 | 450529.33 | |
| MALEIC ACID (M-H)- | - | 1173.00 | 58220.00 | 11627.00 | - | |
| MALIC ACID (M-H)- | 196880.00 | 6001.00 | 961850.00 | 69057.20 | 48550.67 | |
| MALIC ACID (M-H)+[-H2O] | - | - | 46277.00 | 20311.00 | - | |
| MANDELIC ACID #2 (M-H)- | - | - | - | - | 3559.00 | |
| MANDELIC ACID (M-H)- | 6758.00 | 5428.00 | - | 6414.50 | 8102.00 | |
| METHYL BETA-D-GALACTOSIDE (M+CL)- | - | - | - | 2298.67 | - | |
| MEVALONIC ACID (M-H)- | 37088.00 | 35604.00 | 30744.00 | 22721.50 | 43799.33 | |
| MYRISTIC ACID (M-H)- | 79413.00 | 177621.00 | 263532.00 | 86865.00 | 134387.00 | |
| MYRISTOLEIC ACID (M-H)- | 9040.00 | 15175.00 | 38916.00 | 30541.25 | 19499.00 | |
| N-ACETYL-DL-METHIONINE (M-H)- | 9334.00 | - | - | 16362.50 | 26116.00 | |
| N-ACETYL-D-TRYPTOPHAN (M-H)- | 3036.00 | - | - | 1476.00 | 14240.00 | |
| N-ACETYLGLYCINE (M-H)- | 17474.00 | - | 11112.00 | 38934.25 | 32614.00 | |
| N-ACETYL-L-ALANINE (M-H)- | 269930.00 | 117184.00 | 125978.00 | 152560.20 | 183976.00 | |
| N-ACETYL-L-LEUCINE (M-H)- | 5537.00 | - | - | 8190.00 | 9723.50 | |
| N-ACETYL-L-PHENYLALANINE (M-H)- | 6547.00 | - | - | 6531.50 | 7665.00 | |
| NAPROXEN (M-H)- | - | - | - | 765113.00 | 1307009.50 | |
| NERVONIC ACID (M-H)- | 68088.00 | 7729.00 | 14122.00 | 110800.00 | 77812.67 | |
| OLEIC ACID (M-H)- | 1146157.00 | 2788428.00 | 11000000.00 | 2363441.17 | 4051675.33 | |
| OLEOYL-GLYCEROL (M+HCOO)- | 15428.00 | 50975.00 | 135327.00 | 9611.83 | 7640.00 | |
| OMEPRAZOLE SULFONE (M-H)- | 73570.00 | - | 9020.00 | 4369.00 | 25464.00 | |
| OROTIC ACID (M-H)- | 4928.00 | - | - | 2558.00 | 4883.50 | |
| O-SUCCINYL-L-HOMOSERINE (M-H)- | - | 8488.00 | - | 28950.00 | 85618.67 | |
| OXALIC ACID (M-H)- | - | 56213.00 | - | 50261.00 | 108158.50 | |
| OXALOACETIC ACID (M-H)-[-H2O] | 551930.00 | 663783.00 | 507093.00 | 606216.17 | 631110.00 | |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- | 64219.00 | 29426.00 | 714249.00 | - | 1526.00 | |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- | 1096371.00 | 844841.00 | 1929489.00 | 15350.75 | 93213.00 | |
| PALMITIC ACID (M-H)- | 422958.00 | 954678.00 | 857307.00 | 950630.50 | 1780968.00 | |
| PALMITOLEIC ACID (M-H)- | 156192.00 | 412305.00 | 1057072.00 | 225997.00 | 399796.00 | |
| PANTOTHENIC ACID (M-H)- | 68016.00 | 14189.00 | 37466.00 | 19124.20 | 60007.67 | |
| PHENYLALANINE (M-H)- | 535632.00 | 816962.00 | 505485.00 | 1698352.20 | 3191420.00 | |
| PHYTANIC ACID (M-H)- | 5448.00 | 6915.00 | 13232.00 | 15089.00 | 13310.00 | |
| PTERIN (M-H)- | - | - | - | - | 2542.00 | |
| PYRUVIC ACID (M-H)- | 46548.00 | 2100.00 | 34760.00 | 31619.60 | 36878.00 | |
| QUINIC ACID (M-H)- | - | 36732.00 | 14700.00 | 66621.33 | - | |
| RAFFINOSE (M+CL)- | 3449.00 | 1520.00 | 5857.00 | 10409.00 | 7267.67 | |
| RIBOFLAVIN (M+HCOO)- | 1059.00 | - | - | - | 2505.00 | |
| S-ADENOSYL-L-HOMOCYSTEINE (M-H)- | 5775.00 | 6066.00 | 8374.00 | 134772.00 | 43501.00 | |
| SALICYLATE #2 (M-H)- | 813813.00 | 141414.00 | 15335.00 | 34319.20 | 15374.67 | |
| SALICYLURIC ACID (M-H)- | 125342.00 | - | - | - | 23199.00 | |
| SEBACIC ACID (M-H)- | 43058.00 | 11210.00 | 8379.00 | 12878.00 | 16813.33 | |
| STACHYOSE (M+CL)- | 13924.00 | - | 1348.00 | 1881.00 | 1825.00 | |
| STEARIC ACID (M-H)- | 759440.00 | 913226.00 | 757895.00 | 1086160.50 | 1657076.00 | |
| SUBERIC ACID (M-H)- | 46520.00 | 14918.00 | 17193.00 | 22312.60 | 30938.33 | |
| SUCCINIC ACID (M-H)- | 395809.00 | 282759.00 | 1092858.00 | 235776.33 | 398585.00 | |
| SUCROSE (M+CL)- | 56563.00 | 50660.00 | 48742.00 | 74105.00 | 18418.33 | |
| THEOPHYLLINE (M-H)- | 163558.00 | 283051.00 | 321949.00 | 87261.40 | 131719.67 | |
| THYMIDINE (M+CL)- | 59443.00 | 14799.00 | - | 8590.33 | 6740.00 | |
| THYMIDINE (M-H)- | 6880.00 | - | - | 5132.00 | - | |
| THYMIDINE (M+HCOO)- | 29041.00 | - | - | 11680.50 | - | |
| TRANS-ACONITIC ACID (M-H)- | 56400.00 | 57602.00 | 38119.00 | 91376.00 | 185549.00 | |
| TRICARBALLYLIC ACID (M-H)- | 6365.00 | - | - | 12257.00 | 47031.00 | |
| TRICARBALLYLIC ACID (M-H)-[-H2O] | 120683.00 | 79199.00 | 160657.00 | 88003.50 | 40341.33 | |
| TRICOSANOIC ACID (M-H)- | 5291.00 | 2058.00 | 3379.00 | 15238.75 | 7994.00 | |
| TRIDECANOIC ACID (M-H)- | - | - | 3099.00 | 2278.00 | - | |
| TRYPTOPHAN (M-H)- | 774077.00 | 913818.00 | 729832.00 | 1904995.75 | 2140743.67 | |
| TYROSINE (M-H)- | 185536.00 | 190969.00 | 153860.00 | 646752.00 | 638739.00 | |
| URIC ACID (M-H)- | 122892.00 | 1331641.00 | 6503823.00 | 3231120.67 | 2943458.33 | |
| URIDINE-5-MONOPHOSPHATE #2 (M-H)- | 6458.00 | - | 2667.00 | 19944.00 | 2261.67 | |
| URIDINE (M+CL)- | 330677.00 | 742929.00 | 2668220.00 | 613362.40 | 940357.67 | |
| URIDINE (M-H)- | 60263.00 | 196459.00 | 455647.00 | 99549.25 | 142517.00 | |
| URSODIOL (M+HCOO)- | 496769.00 | - | - | 33561.50 | 44205.50 | |
| XANTHINE (M-H)- | 459257.00 | 188443.00 | 375347.00 | 146425.00 | 199938.00 | |
| XANTHOSINE (M-H)- | - | 1088.00 | 11894.00 | 8729.00 | 1884.00 | |
| ZEATIN [ISTD] (M+CL)- | 172570.00 | 180247.00 | 204257.00 | 174931.17 | 172043.00 | |
| ZEATIN [ISTD] (M-H)- | 267915.00 | 300003.00 | 295502.00 | 296743.67 | 278374.00 |
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 |
