Data for ST000711
Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 |
---|---|---|---|---|---|---|---|
16:0-18:0 PC (M+H)+ | 492711.50 | 611485.00 | 680256.83 | 797239.00 | 797352.00 | 596699.33 | |
16:0-18:0 PC (M+NA)+ | 83293.50 | 40852.50 | 111528.75 | 93375.60 | 80598.50 | 57118.67 | |
16:0 LYSO PC (M+H)+ | 85967.50 | 522211.50 | 1136885.00 | 1052811.78 | 446602.50 | 275123.67 | |
16:0 LYSO PC (M+NA)+ | 43402.50 | 256536.50 | 442027.83 | 417826.00 | 144346.00 | 129794.67 | |
18:0 LYSO-PE (2M+NA)+ | - | 28330.00 | 39622.20 | 41754.00 | 35884.50 | 47283.33 | |
18:0 LYSO-PE (M+H)+ | 173796.00 | 377255.50 | 388660.83 | 461353.22 | 467646.00 | 419211.33 | |
18:0 LYSO-PE (M+NA)+ | 85559.00 | 163474.50 | 191385.83 | 199935.00 | 185431.50 | 131692.67 | |
1-METHYLXANTHINE (M+H)+ | 5566785.00 | 7622566.50 | 8934397.33 | 8057437.75 | 7888876.00 | 8050025.00 | |
20:0 LYSO PC (M+NA)+ | - | 14780.50 | 25300.50 | 15701.86 | 10639.00 | 21773.50 | |
25-HYDROXYCHOLESTEROL (M+H)+[-H2O] | 33818.50 | 40638.00 | 38295.50 | 39125.00 | 30114.50 | 37805.50 | |
3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ | 3250.50 | 19487.00 | 6362.50 | 8245.00 | 4084.00 | 4570.67 | |
3-METHYLXANTHINE (M+H)+ | 50600000.00 | 66900000.00 | 78650000.00 | 75400000.00 | 70050000.00 | 71366666.67 | |
5-HYDROXYTRYPTOPHAN (M+H)+ | 66916.50 | 349596.00 | 308210.83 | 363979.62 | 234237.00 | 261929.33 | |
5^-METHYLTHIOADENOSINE (M+H)+ | 184642.50 | 135721.00 | 212410.50 | 181912.33 | 139515.50 | 143470.33 | |
5-OXOPROLINE (M+H)+ | 519268.00 | - | 553537.33 | 417762.43 | 858090.00 | 726147.67 | |
6-HYDROXYNICOTINIC ACID (M+H)+ | 119500.00 | - | 17176.00 | 74947.00 | 14122.00 | 8501.50 | |
ACETAMINOPHEN (TN TYLENOL) (M+H)+ | 566955.00 | - | 1762718.25 | 588596.67 | - | - | |
ACETYLCARNITINE (M+H)+ | 1431265.00 | 1913660.50 | 1737443.83 | 1902965.44 | 1874292.50 | 2632353.00 | |
ADENOSINE 5^-MONOPHOSPHATE (M+H)+ | 94142.00 | 136161.00 | 88758.80 | 250822.71 | 42298.00 | - | |
ALPHA-TOCOPHEROL (M+H)+ | 6958.00 | 40024.50 | 31786.50 | 45429.00 | 29348.00 | 29174.33 | |
AZELAIC ACID (M+H)+[-H2O] | 13953.00 | 26619.50 | 8211.60 | 8596.62 | 5354.00 | 5814.33 | |
AZELAIC ACID (M+NA)+ | 52309.00 | 62027.00 | 26389.00 | 26510.29 | 22058.00 | 8025.67 | |
BILIVERDIN (M+H)+ | 4790.00 | 8922.50 | 16697.60 | 14438.00 | 16347.50 | 17915.00 | |
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ | 6960.50 | - | 7615.00 | 6645.00 | - | - | |
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ | 84228.50 | 85264.50 | 86635.00 | 90382.56 | 88546.50 | 76662.67 | |
CADAVERINE (M+H)+ | 7190.00 | 19399.00 | 136188.50 | 19183.33 | 17165.50 | 39846.00 | |
CAFFEINE (M+H)+ | 1929205.00 | 8149673.00 | 1661378.83 | 1700888.11 | 59616.00 | 21862.50 | |
CARNITINE (M+H)+ | 162245.00 | 5624.00 | 13458.80 | 103625.71 | 44915.00 | 17763.00 | |
CARNOSINE (M+H)+ | 5850.00 | 7037.00 | 4879.20 | 3908.43 | 9279.50 | 4761.00 | |
CHOLESTEROL (M+H)+[-H2O] | 438542.00 | 491050.50 | 518864.83 | 584056.67 | 747514.50 | 648019.00 | |
CHOLINE M+ | 254594.00 | 260129.50 | 658349.17 | 480195.56 | 34519.50 | 70033.00 | |
CITRIC ACID (M+NA)+ | 87667.00 | 128461.00 | 98605.83 | 30616.86 | 34436.00 | 74105.33 | |
CITRULLINE (M+NA)+ | 35906.00 | 45780.00 | 49638.50 | 67898.78 | 19959.50 | 24477.00 | |
CYTIDINE 5^-DIPHOSPHOCHOLINE (M+H)+ | 1603.00 | 5132.00 | 6248.40 | 4808.50 | 2287.50 | 2495.50 | |
DECANOIC ACID (2M+NA)+ | 2738.50 | 26616.00 | 18949.33 | 14275.50 | 14208.00 | 19982.33 | |
DEOXYCHOLIC ACID (M+NA)+ | - | 62945.00 | 28222.67 | 16863.29 | 9468.00 | - | |
DESMOSTEROL (M+H)+[-H2O] | - | 6007.00 | 8306.67 | 6442.50 | 7006.00 | 5068.67 | |
DETHIOBIOTIN (2M+H)+ | 292639.00 | 237298.00 | 535064.83 | 550714.22 | 579469.00 | 742762.67 | |
DETHIOBIOTIN (M+H)+ | 33601.50 | 47589.00 | 66944.50 | 100115.62 | 80462.50 | 69322.33 | |
D-GALACTOSAMINE (M+H)+ | 7812.00 | 1727.00 | 3743.00 | - | - | - | |
DGDP (M+H)+ | - | - | 304122.00 | 135826.00 | 31368.50 | 47983.33 | |
EICOSADIENOYLCARNITINE (*) (M+H)+ | 5241.50 | 7413.50 | 16773.33 | 9177.56 | 7628.50 | 7717.33 | |
ELAIDIC ACID (M+H)+ | 8380.00 | - | 16611.00 | 11908.00 | 11681.00 | 13823.33 | |
ETHANOLAMINE PHOSPHATE (M+H)+ | - | 31271.00 | 23306.67 | 40831.25 | 47786.00 | 24082.50 | |
FLUCYTOSINE (M+H)+ | 7478.00 | 12221.50 | 26195.75 | 12333.67 | 12427.00 | 7363.00 | |
GAMMA-LINOLENIC ACID (M+NA)+ | 17954.00 | 12810.50 | 13599.00 | 11047.89 | 16411.50 | 13355.67 | |
GLUCOSE (M+NA)+ | 1826119.00 | 2319587.00 | 462241.80 | 98077.67 | 6880.00 | 42381.67 | |
GLUTARYLCARNITINE (*) (M+H)+ | 2877463.00 | 2853127.50 | 6660497.33 | 1650311.71 | 417234.00 | 543812.00 | |
GLYCEROL MYRISTATE (M+NA)+ | 9866.50 | 16334.50 | 57938.60 | 11728.78 | 38063.00 | 86276.67 | |
GLYCOCHENODEOXYCHOLIC ACID (M+H)+ | - | - | 374186.00 | 10297.00 | - | - | |
GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ | - | - | 506915.00 | 5522.00 | - | - | |
GLYCOCHOLIC ACID (M+H)+ | 45025.00 | 35183.00 | 565389.50 | 17238.22 | 8673.00 | 16127.67 | |
GLYCOCHOLIC ACID (M+H)+[-H2O] | 41614.00 | 17738.00 | 409067.75 | 11936.00 | 5001.00 | 5835.33 | |
GLYCOCHOLIC ACID (M+NA)+ | 56712.00 | 28857.00 | 747543.00 | 18051.50 | - | - | |
HEXANOYLCARNITINE (*) M+ | 80845.00 | 133265.00 | 106725.80 | 137323.56 | 59022.50 | 100864.67 | |
HOMOSERINE (M+NA)+ | - | 12273.00 | 12474.20 | 17033.43 | 4953.50 | 9747.67 | |
HYPOXANTHINE (M+H)+ | 7547209.00 | 3533632.50 | 13916484.00 | 13703391.00 | 12200000.00 | 11733333.33 | |
HYPOXANTHINE (M+NA)+ | 1124541.00 | 76105.00 | 440833.75 | 494640.40 | 739209.50 | 635194.33 | |
IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] | - | - | 10203.50 | 107822.50 | - | - | |
IBUPROFEN CARBOXYLIC ACID (M+NA)+ | - | - | 13855.50 | 153415.00 | - | - | |
INDOLE-3-ACETIC ACID (M+H)+ | - | 24388.00 | 9942.25 | 15579.00 | 43794.00 | 155961.33 | |
INOSINE 5^-PHOSPHATE (M+H)+ | - | - | 18422.00 | 38845.40 | 23485.50 | 23343.33 | |
ISOLEUCINE (M+H)+ | 85350000.00 | 85200000.00 | 110700000.00 | 106111111.11 | 109500000.00 | 112000000.00 | |
ISOLEUCINE (M+NA)+ | 319560.00 | 152533.50 | 197281.67 | 241940.00 | 291555.50 | 277548.67 | |
ISOVALERYLCARNITINE (*) (M+H)+ | 341452.00 | 371999.00 | 701846.67 | 637789.89 | 429488.50 | 675818.67 | |
KYNURENIC ACID (M+H)+ | 148318.00 | 11246.00 | 10303.25 | 33758.14 | 221600.50 | 194292.00 | |
KYNURENINE (M+H)+ | 217255.00 | 461206.00 | 359912.00 | 690222.78 | 415557.50 | 436352.00 | |
L-ARGININE (M+H)+ | 151759.50 | 221286.00 | 113451.50 | 131688.25 | 25762.00 | 19789.00 | |
L-ARGININE (M+NA)+ | 18992.00 | 54311.00 | 41458.00 | 48770.38 | 46032.50 | 50413.00 | |
LEUKOTRIENE B4 (M+NA)+ | - | 13700.00 | 14358.00 | 5940.33 | 1612.00 | 2533.00 | |
LEVORPHANOL (M+H)+ | 30365.00 | 33842.00 | 79991.40 | 51583.25 | 298310.50 | 140713.33 | |
L-HISTIDINE (M+H)+ | 29231.00 | 81066.50 | 55463.50 | 41137.11 | 30168.50 | 29311.33 | |
L-HISTIDINE (M+NA)+ | 13115.00 | 39982.00 | 40444.67 | 31140.78 | 19908.00 | 19947.67 | |
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ | 3745882.50 | 3099477.00 | 2219388.50 | 2559325.00 | 3662672.50 | 2671220.67 | |
LUMICHROME (M+H)+ | - | 1364.00 | 5556.67 | 2762.50 | 1403.50 | 1322.00 | |
LYSINE (M+H)+ | 236779.50 | 825063.00 | 882429.83 | 745773.44 | 696203.00 | 633786.67 | |
LYSINE (M+NA)+ | 61150.50 | 173611.50 | 225871.50 | 210931.78 | 164143.50 | 165243.00 | |
MALIC ACID (M+NA)+ | 32502.00 | 10833.00 | - | 35612.00 | - | - | |
MANNITOL (M+NA)+ | 534460.00 | 58074.00 | 19968.33 | 24663.67 | - | 22087.00 | |
METHIONINE (M+H)+ | 7714612.00 | 8394731.50 | 9779517.00 | 10580873.62 | 14650000.00 | 13539729.67 | |
N-ACETYL-DL-METHIONINE (M+H)+ | 67195.50 | 152627.00 | 113875.83 | 115035.22 | 119377.50 | 124622.00 | |
N-ACETYL-DL-METHIONINE (M+H)+[-H2O] | 17662.00 | 42179.50 | 28655.67 | 32215.22 | 36839.50 | 35379.00 | |
N-ACETYL-DL-SERINE (M+H)+[-H2O] | - | 725297.50 | 784511.17 | 622938.00 | 814766.50 | 659466.00 | |
N-ACETYL-D-MANNOSAMINE (M+H)+ | 43735.00 | 139818.00 | 63609.60 | 50313.25 | 54040.50 | 76204.67 | |
N-ACETYL-L-LEUCINE (M+H)+ | 26878.00 | 14106.00 | 26688.00 | 45171.17 | 29032.00 | 39219.33 | |
N-ACETYL-L-PHENYLALANINE (M+H)+ | 2667.00 | 12906.00 | 23921.50 | 22636.38 | 6812.00 | 10504.00 | |
N-ACETYLNEURAMINIC ACID (M+H)+ | 13463.00 | 30012.00 | 221662.67 | 57910.25 | 2691.00 | 22313.50 | |
NAD (M+H)+ | 9803.00 | 33126.50 | 67302.33 | 61653.86 | 34816.00 | 43830.67 | |
NICOTINIC ACID (M+H)+ | 651251.00 | 670758.00 | 734249.50 | 576024.75 | 505268.00 | 776379.00 | |
OCTANOYLCARNITINE (*) (M+H)+ | 23225.00 | 45775.50 | 52780.67 | 83595.78 | 30480.50 | 49827.33 | |
OLEAMIDE (M+H)+ | 185873.00 | 1580916.50 | 311083.00 | 248260.00 | 161363.00 | 162135.67 | |
OLEIC ACID (M+H)+ | 17791.50 | 6522.50 | 5146.80 | 5196.44 | 8398.50 | 8160.67 | |
OLEOYL-GLYCEROL (M+H)+ | 35170.00 | 32898.50 | 41753.80 | 13164.50 | 103017.50 | 122160.00 | |
OLEOYL-GLYCEROL (M+NA)+ | 201114.00 | 912020.00 | 998889.00 | 302399.22 | 2540495.00 | 3953225.00 | |
ORNITHINE (M+H)+ | 48066.50 | 154682.00 | 195012.83 | 199341.22 | 180377.50 | 195529.00 | |
PANTOTHENIC ACID (M+H)+ | 123305.50 | 148092.00 | 193064.67 | 227379.00 | 172104.50 | 195270.00 | |
PROLINE (M+H)+ | 2285466.00 | 58510.50 | 1684347.67 | 1123381.50 | 34061.50 | 51753.33 | |
PROLINE (M+NA)+ | 170470.00 | 8100.00 | 6294.17 | 7018.00 | 3723.00 | 5447.67 | |
PROSTAGLANDIN E2 (M+H)+ | - | - | 73873.33 | 17753.00 | - | 9029.00 | |
PROSTAGLANDIN E2 (M+H)+[-H2O] | 4195.00 | 8371.00 | 16007.00 | 8736.33 | 2181.00 | 5663.00 | |
PROSTAGLANDIN E2 (M+NA)+ | 7953.00 | 5057.50 | 11857.40 | 7863.40 | 1878.00 | 10021.33 | |
PURINE (M+H)+ | - | 562027.00 | 78267.00 | 49778.00 | - | - | |
PYRIDOXINE (M+H)+ | 56523.00 | - | - | 23591.00 | - | - | |
RAFFINOSE (M+NA)+ | 104535.50 | 228788.00 | 75980.00 | 2651.50 | - | 1441.00 | |
SEBACIC ACID (M+H)+[-H2O] | 233664.00 | 6622.00 | 2676.67 | 3852.00 | 1168.00 | 3101.00 | |
SEBACIC ACID (M+NA)+ | 263840.00 | 6144.50 | 2797.50 | 4424.40 | 2923.50 | 3201.00 | |
SPERMIDINE (M+H)+ | 35235.00 | 18477.50 | 131262.80 | 225146.00 | 175678.50 | 364366.00 | |
STACHYOSE (M+K)+ | 64225.00 | 56740.50 | 71342.50 | 124518.57 | 86513.00 | 74118.67 | |
STACHYOSE (M+NA)+ | 102973.50 | 132216.00 | 255639.17 | 183158.38 | 112706.00 | 147655.67 | |
SUCROSE (M+NA)+ | 3250.00 | 241775.00 | 525952.40 | - | - | 1664.00 | |
TAUROCHENODEOXYCHOLIC ACID (M+H)+ | - | - | 8668.33 | 5398.67 | - | - | |
TAUROCHOLIC ACID (M+H)+[-H2O] | 19312.00 | - | 94853.33 | 5437.00 | - | - | |
THEOBROMINE (M+H)+ | 312947.00 | 357653.50 | 340954.00 | 660163.50 | 382154.50 | 296440.33 | |
THYMIDINE (M+H)+ | - | 142931.00 | 213034.50 | 513508.00 | - | - | |
THYMINE (M+H)+ | 66860.00 | 259175.00 | 1160366.40 | 1033216.50 | 752152.50 | 1019952.33 | |
TRYPTOPHAN (M+H)+ | 14700000.00 | 22927477.50 | 25783333.33 | 23941966.44 | 19750000.00 | 21466666.67 | |
TRYPTOPHAN (M+NA)+ | 104652.00 | 78442.00 | 79168.40 | 76587.89 | 88436.00 | 76570.33 | |
TYROSINE (M+H)+ | 21402490.50 | 5544404.00 | 8379428.00 | 6075315.12 | 9569022.00 | 12572486.67 | |
UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ | - | 6379.00 | 4417.33 | 5757.50 | 3645.00 | 4318.00 | |
UROCANIC ACID (M+H)+ | - | 73578.00 | 79530.00 | 98565.67 | 71754.50 | 51502.00 | |
VALINE (M+H)+ | 9979890.50 | 5144651.00 | 11807420.50 | 17213787.50 | 22300000.00 | 17266666.67 | |
XANTHINE (M+H)+ | 1941624.50 | - | 3024316.17 | 2129243.56 | 2615533.50 | 2952215.67 | |
XANTHOSINE (M+H)+ | 152080.00 | 171752.50 | 177608.67 | 230123.00 | 107472.00 | 225503.33 | |
ZEATIN [ISTD] (M+H)+ | 971135.50 | 815263.00 | 577928.83 | 635734.67 | 813734.00 | 669038.00 |
Factors:
F1 | M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no |
F2 | M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes |
F3 | M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no |
F4 | M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes |
F5 | M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no |
F6 | M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes |