#METABOLOMICS WORKBENCH tkind_20141110_9719851_mwtab.txt DATATRACK_ID:176 STUDY_ID:ST000117 ANALYSIS_ID:AN000198 PROJECT_ID:PR000106 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolomics analysis of multiple metabolic functions in the YjgF/YER057c/UK114 PR:PROJECT_TITLE protein family PR:PROJECT_SUMMARY - PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome Center PR:LABORATORY Fiehn Laboratory PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 451 Health Sciences Drive, Davis, California 95616, USA PR:EMAIL ofiehn@ucdavis.edu PR:PHONE - PR:FUNDING_SOURCE U.S. National Science Foundation award MCB-1153413 #STUDY ST:STUDY_TITLE Metabolomics analysis of multiple metabolic functions in the YjgF/YER057c/UK114 ST:STUDY_TITLE protein family GC-MS (Part 1) ST:STUDY_TYPE wildtype vs knock-out ST:STUDY_SUMMARY Metabolomics analysis of wild-type S. enterica, single RidA knock-out and ST:STUDY_SUMMARY Rid (ridA Rid2 Rid7) knock-out S.enterica cells ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome Center ST:LABORATORY Fiehn Laboratory ST:LAST_NAME ElBadawi-Sidhu ST:FIRST_NAME Mona ST:ADDRESS 451 Health Sciences Drive, Davis, California 95616, USA ST:EMAIL mmelbadawi@ucdavis.edu ST:PHONE - ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 6 #SUBJECT SU:SUBJECT_TYPE Bacterial cells SU:SUBJECT_SPECIES Salmonella enterica;Escherichia coli SU:GENOTYPE_STRAIN DM3480|DM14100|Salmonella enterica subsp.enterica serovar Typhimurium SU:GENOTYPE_STRAIN |yjeF::kan SU:SPECIES_GROUP Microorganism #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 140826bmssa03_1 genotype:single RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa06_1 genotype:single RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa07_1 genotype:single RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa09_1 genotype:single RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa10_1 genotype:single RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa16_1 genotype:single RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa01_1 genotype:triple RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa04_1 genotype:triple RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa05_1 genotype:triple RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa15_1 genotype:triple RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa17_1 genotype:triple RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa18_1 genotype:triple RidA knockout SUBJECT_SAMPLE_FACTORS - 140826bmssa02_1 genotype:Wild Type SUBJECT_SAMPLE_FACTORS - 140826bmssa08_1 genotype:Wild Type SUBJECT_SAMPLE_FACTORS - 140826bmssa11_1 genotype:Wild Type SUBJECT_SAMPLE_FACTORS - 140826bmssa12_1 genotype:Wild Type SUBJECT_SAMPLE_FACTORS - 140826bmssa13_1 genotype:Wild Type SUBJECT_SAMPLE_FACTORS - 140826bmssa14_1 genotype:Wild Type #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Bacterial Cells CO:COLLECTION_METHOD 6 independent colonies of each cell line were grown in M9 minimal medium at 37C CO:COLLECTION_METHOD OD600 reached 1.5-2.0. An equivalent of 1 mL at OD 2.0 was placed into a 1.5 mL CO:COLLECTION_METHOD tube and spun for 15 sec. After removal of a 0.5 mL medium aliquot, remaining CO:COLLECTION_METHOD was removed and cell pellet was frozen in liquid nitrogen. CO:COLLECTION_LOCATION University of Florida, Gainesville CO:COLLECTION_VIALS 1.5 mL eppendorf tube CO:STORAGE_VIALS 1.5 mL eppendorf tube #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:EXTRACTION_METHOD 1 mL of cold, degassed extraction solvent (3:3:2 acetonitrile:isopropanol:water SP:EXTRACTION_METHOD was added to each sample, vortexed for 10 seconds, then shaken at 4C for 4 min. SP:EXTRACTION_METHOD were spun down using a centrifuge at 14 rcf for 2 min. Aliquots (450 uL) were SP:EXTRACTION_METHOD to 1.5 mL eppendorf tubes and dried down using a Labconco centrivap evaporator. SP:EXTRACT_STORAGE -80C SP:SAMPLE_DERIVATIZATION 10 uL of 40 mg/mL methoxyamine hydrochloride in pyridine was added to room SP:SAMPLE_DERIVATIZATION samples and shaken for 90 min at 30C. 91 uL of silyating agent (MSTFA) SP:SAMPLE_DERIVATIZATION a set of 13 C8 - C30 fatty acid methyl ester internal standards was added and SP:SAMPLE_DERIVATIZATION were shaken for 30 min at 37C. Derivatized samples were transferred to glass SP:SAMPLE_DERIVATIZATION with inserts for analysis. SP:SAMPLE_SPIKING Set of 13 C8 - C30 fatty acid methyl esters (FAMES) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Untargeted GC MS CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek corporation Rtx-5Sil MS CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_09-27-2013_general.pdf CH:COLUMN_TEMPERATURE 50-330oC CH:FLOW_RATE 1ml/min CH:INTERNAL_STANDARD fatty acid methyl esters CH:SAMPLE_INJECTION 0.5uL CH:OVEN_TEMPERATURE 50C for 1 min, then ramped at 20C min-1 to 330C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 280C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Fiehn Laboratory AN:ACQUISITION_DATE 07/2014 and 08/2014 AN:ACQUISITION_PARAMETERS_FILE Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_09-27-2013_general.pdf AN:SOFTWARE_VERSION ChromaTOF AN:PROCESSING_PARAMETERS_FILE Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_09-27-2013_general.pdf AN:DETECTOR_TYPE TOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION Electron Ionization (EI) MS:IONIZATION_ENERGY -70eV MS:MASS_ACCURACY Nominal MS:SCANNING_RANGE 85-500 Da MS:MS_COMMENTS GCMS #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 140826bmssa03_1 140826bmssa06_1 140826bmssa07_1 140826bmssa09_1 140826bmssa10_1 140826bmssa16_1 140826bmssa01_1 140826bmssa04_1 140826bmssa05_1 140826bmssa15_1 140826bmssa17_1 140826bmssa18_1 140826bmssa02_1 140826bmssa08_1 140826bmssa11_1 140826bmssa12_1 140826bmssa13_1 140826bmssa14_1 Factors genotype:single RidA knockout genotype:single RidA knockout genotype:single RidA knockout genotype:single RidA knockout genotype:single RidA knockout genotype:single RidA knockout genotype:triple RidA knockout genotype:triple RidA knockout genotype:triple RidA knockout genotype:triple RidA knockout genotype:triple RidA knockout genotype:triple RidA knockout genotype:Wild Type genotype:Wild Type genotype:Wild Type genotype:Wild Type genotype:Wild Type genotype:Wild Type 2_5-dihydroxypyrazine NIST 3129.6597 10025.2888 11194.3064 10790.2459 11018.3879 11686.7095 4337.2937 5266.0649 6300.0512 7988.8374 7774.6226 4788.6260 7990.0746 11338.0308 6073.8634 7971.9646 12043.0479 10956.3583 2^-deoxyguanosine 129.4092 248.1351 225.3449 149.6819 275.3278 171.3398 148.4951 155.6281 151.4766 280.3518 223.2308 199.4891 199.0237 224.5486 159.2463 162.0200 121.3222 141.3590 2-hydroxyglutaric acid 629.3374 3749.3634 5887.2711 3912.9686 5762.8964 11110.3847 3827.8731 2673.8848 1167.5505 4855.0749 2122.5686 3182.0734 1159.1919 1237.8104 771.9986 617.0341 1028.6468 1738.9230 2-hydroxyhexanoic acid 273.1216 382.7168 643.3760 555.2390 515.8441 287.0498 377.4250 301.5294 286.2318 305.2983 354.5431 328.9354 89.3180 140.7618 83.0851 118.3619 92.2879 104.9798 2-isopropylmalic acid 267.6727 1084.0139 1171.3579 1108.4553 1125.5740 1401.8711 994.0920 828.7195 450.4955 932.5260 565.5806 637.4786 300.9627 421.1684 278.6811 258.0677 391.9642 349.2398 3-phosphoglycerate 5138.9080 17344.2228 12211.0799 11612.4851 14307.5534 14390.3180 18792.8769 16923.5801 23503.4697 23977.2037 18805.7888 16864.3685 7742.5085 11861.9777 7345.2378 8197.0462 9850.9519 10104.0469 adenine 570.7627 2792.5713 3543.4666 2818.6724 3356.6788 2409.8832 2309.9234 1362.7183 1220.6657 2848.6591 1793.3500 1884.0641 2205.7654 2941.4755 1017.7919 1725.9493 2012.7050 1716.0561 adenosine 399.8064 1419.4169 2001.9770 1866.9785 1689.9433 1143.7488 1424.1090 553.4523 668.8579 1850.7968 983.9039 980.5999 1071.8156 1124.9775 773.7295 974.0602 892.8073 966.6458 adenosine-5-monophosphate 9782.6555 27710.1716 25762.2543 22694.0040 25821.7424 28832.9280 23039.4236 23855.8380 24074.9497 39493.9613 22929.9312 17047.0119 19570.3432 29523.1196 18089.1734 21902.7714 23177.7343 27516.1438 alanine 138788.6583 298723.1149 321789.2254 271600.8770 289822.1063 326451.2728 355673.5504 292512.6873 289235.7927 436565.9110 270250.9099 238158.1140 322566.0111 437188.3913 333648.7921 309855.9150 365729.5494 447333.5249 alanine-alanine 992.3643 14078.5125 18039.5654 16825.0568 18228.6016 1006.8995 5934.6470 1667.1657 16464.7239 11452.8449 1130.2232 4952.6504 3248.4556 23196.6570 556.4967 2772.7729 2535.3239 881.4146 alpha-ketoglutarate 55.8503 285.9862 144.7868 165.8637 231.0222 100.1336 400.1117 216.9066 291.1499 471.6087 157.5747 487.6401 99.0264 111.7157 101.2599 116.4215 131.6917 93.5464 aspartic acid 7906.9030 33539.2435 8879.8947 19808.5816 17591.4444 3024.0362 7430.9411 3573.6096 8390.2321 10171.0671 2708.7839 2119.0180 11993.8496 20831.6347 7072.6149 9929.7867 10988.4776 9124.9283 benzoic acid 854.1008 1251.1897 1624.2249 1216.6713 1277.4790 1455.2757 1400.3911 1299.4944 1180.3375 1527.6795 553.3873 1161.4701 1477.6298 1350.6433 1542.2663 1185.5593 1380.1702 1277.4276 beta-alanine 192.0705 353.2771 391.9041 265.9888 342.8412 378.2827 288.7404 268.4584 343.2815 508.4346 337.6600 274.8517 117.4725 170.9251 175.6903 121.2724 201.1668 222.4325 cholesterol 154.6100 255.4950 434.3604 267.0002 383.9821 168.0020 319.6769 352.1085 246.8873 608.2208 474.6000 384.7924 267.9539 225.6658 168.7665 203.7377 298.6394 249.4570 citric acid 200.9248 686.5772 522.5389 538.0458 577.0281 639.7428 560.9814 457.1575 369.8391 620.1001 328.2806 752.7390 1158.2210 1298.1369 919.1284 1266.0842 1336.6186 1174.5266 cysteine 69.4723 329.0944 242.7628 332.7389 415.6290 182.4658 854.8779 1036.8720 3023.6311 934.9019 397.6885 481.4338 87.3763 263.6492 54.5246 93.1372 103.6942 129.9255 cysteine-glycine 647.7272 4639.9160 4578.7467 4236.6051 5046.6221 3439.0346 6948.3321 4104.6904 5736.4401 20373.0204 4278.9032 7066.3486 2940.6970 5633.8250 1992.3103 3412.1211 2859.8869 2909.2920 cytidine-5-monophosphate 196.8382 529.9156 534.5137 499.6140 551.7106 786.6054 621.8231 506.7639 487.8728 1069.1381 675.3201 452.1754 512.6075 539.5870 611.8868 861.5194 880.3640 743.1739 cytosin 156.6533 342.7629 141.5209 236.6593 34.8116 226.9696 217.5865 193.5624 293.1171 157.9949 252.3071 179.9835 232.0325 197.7369 433.6001 402.6245 345.3018 328.4517 fructose 155.9722 124.0675 174.1796 224.5229 228.9124 364.9315 241.3045 206.2072 147.5422 345.6880 184.7751 428.2367 271.8373 277.0550 445.7167 284.2626 155.5413 373.1461 fructose-1_6-bisphosphate 512.8692 1272.2181 2136.9662 1765.8421 1564.4107 1507.5677 1977.8719 2923.8624 2426.5771 1225.9450 1890.8963 1536.5097 3786.3051 4165.8801 1260.9887 2192.6056 1750.3586 1914.5823 fructose-1-phosphate 133.4958 322.7859 550.8430 475.3412 404.0251 399.4220 512.5143 536.9168 446.5610 509.6225 434.2683 454.8352 656.2929 860.2112 629.1962 581.1375 563.0597 657.9428 fructose-6-phosphate 232.2555 871.6271 1165.9148 960.7961 894.5517 1290.6115 1289.0198 1501.8109 1617.0623 1463.5313 1238.0868 1423.0225 1838.7851 2283.4698 1967.2117 2114.9912 1903.8261 2273.1767 fumaric acid 4191.4964 6377.9131 6430.4938 7506.3460 6430.6456 4597.2471 5660.3436 8128.6487 4738.0713 5352.8181 4520.8929 4236.2627 5788.1926 5686.3314 1640.9298 3427.6440 5865.9826 6745.7324 glucose 288.1058 341.7115 2069.4716 783.8073 750.0310 6981.5405 4628.0965 19713.2133 7177.4354 5408.6508 10553.7524 20114.7116 21596.5018 18083.4274 15806.0654 6405.1248 21372.4178 41134.4159 glucose-1-phosphate 303.0900 709.7084 897.0250 735.2619 890.3322 1030.2640 1201.3664 1106.9047 943.2864 1379.1881 953.8896 997.4457 982.4976 792.0646 807.4828 1001.2252 1338.6925 1017.5766 glucose-6-phosphate 681.1011 2235.3187 2637.7326 2143.0810 2243.7636 3664.8916 3212.2372 3702.9754 3753.4731 3658.8282 3148.6800 3631.5890 4691.1349 5605.8960 4802.4890 5399.0487 4893.3307 5753.1015 glutamic acid 68033.8296 193980.6640 232722.4773 207754.4588 182779.7070 193205.6510 312946.1546 265332.2446 293544.0244 361030.1165 207674.0613 251937.0505 301152.0286 416983.4819 168293.9629 253073.2517 289821.2252 272715.7206 glutamine 711.7507 4365.4954 2535.4021 2697.3086 4181.6074 826.6589 1060.0899 865.6811 1633.7838 2455.4538 423.9510 890.1649 2282.4624 7589.9676 727.8597 1183.6189 1565.7829 858.5478 glutathione 343.9561 279.6777 192.6862 140.5796 179.3323 359.3685 1626.2273 284.0212 263.6087 308.8621 331.0944 274.8517 1335.8861 186.5653 261.3717 2078.1244 2700.1977 319.0970 glyceric acid 1891.4178 5421.1210 4070.3600 3844.1958 4656.3106 3949.7162 6430.6618 3362.5390 5882.0150 7714.4253 4547.1553 3405.5013 1765.0007 2637.6087 1411.5804 1970.4345 1708.8809 1836.6270 glycerol-alpha-phosphate 1486.1627 3552.7479 3682.8103 3811.8321 4616.2246 6851.3668 4114.5511 3756.4726 3632.4885 7754.8150 5474.7825 3414.3674 3857.1770 3688.8539 4994.6232 5698.8341 7126.9044 5833.1356 glycine 2652.2078 5875.3344 7386.3045 6960.2093 5711.2065 7243.0006 19915.8709 14182.5807 13451.9126 15206.7075 13215.6391 11134.1538 7480.3797 5019.3884 4381.8710 4757.7601 5977.9724 5500.5263 glycolic acid 567.3572 484.7046 853.4801 1366.3532 1086.5428 1730.0869 841.4721 739.2333 671.8087 786.4105 1030.8011 1396.4240 1375.6909 1111.5716 1111.2626 807.1893 1029.6837 1177.6448 guanine 892.9236 2886.1476 2194.6632 2078.3537 2491.6642 3319.9868 2002.6211 1829.6025 1856.0807 3826.3265 1874.0133 1813.1346 2131.9810 3363.7610 1553.5174 2394.4029 3008.1696 2656.7168 guanosine 406.6174 1139.7392 1010.2418 1098.3417 1053.8410 1088.1190 1136.3998 833.5829 780.9900 1831.7899 929.5031 804.1629 760.1736 1181.9526 832.5814 872.1913 888.6596 1079.9408 heptadecanoic acid 553.0541 1052.4713 1070.1160 1040.6939 1101.3113 1048.0655 839.4097 806.3479 1099.6811 1417.2019 1391.9098 1219.1003 1652.3824 1634.4013 1120.7827 2104.3192 2324.8246 1087.2167 hexose-6-phosphate 156.6533 433.1850 509.4754 454.1026 445.1661 682.0214 622.8543 771.3316 763.2849 785.2225 793.5011 797.9566 999.9729 1196.4756 1156.2670 1033.2411 1071.1614 1219.2210 hexose NIST 154.6100 211.3354 421.2970 302.3979 381.8723 561.8610 990.9984 3075.5998 1439.0281 1022.8088 805.6944 3338.1183 3159.1376 929.4750 2337.6325 1886.0289 2878.5518 4485.0285 hydroxylamine 1443.2533 2990.2382 2721.5565 2810.5814 2885.1404 3161.9981 1571.5729 2347.0659 2409.8556 3778.8092 3567.9412 3237.0438 2008.6834 2400.7713 1747.3825 3271.4451 3584.7095 2656.7168 hypoxanthine 2821.1209 7754.2218 7022.7045 6465.6521 7848.4257 8139.7531 8250.7577 5384.7313 6102.3447 11593.0208 5754.2900 4863.1019 6033.8170 7766.4785 5075.9773 6155.7887 5434.6146 7718.6146 inosine 625.9319 1188.1045 1347.7148 1305.6713 1143.5072 1159.3251 1665.4135 950.3039 1036.7297 2619.3883 1331.8813 910.5571 899.9756 1190.8898 1474.7596 979.8813 863.7729 1472.8356 inosine-5^-monophosphate 1139.4822 2328.8951 4219.5013 3816.8889 2881.9757 3750.5615 4074.3337 4981.0710 4801.0226 4453.5541 4924.2090 3940.1322 1529.0848 1580.7778 1069.7200 1374.7443 1281.6607 1713.9773 isoleucine 5229.4945 11566.6704 13965.9396 11664.0647 10935.0511 13887.4245 12732.4216 12782.9007 13307.3212 15216.2110 11111.8294 10341.5170 6526.0366 9141.6993 4595.6419 6413.8564 7968.9016 8004.4507 lactic acid 4490.4997 11602.4186 19554.9281 15234.1808 18386.8360 11898.1027 14325.6500 4364.3947 11113.8608 13420.0590 4803.2142 10143.8011 9620.1275 6364.4459 2865.5688 7839.0500 7320.8126 5120.1044 lauric acid 421.6016 890.5527 999.3556 763.5801 1171.9894 1360.7050 1148.7744 748.9601 830.1707 1868.6158 1234.3351 1623.3983 1130.0664 1257.9193 1138.0921 1790.9513 1396.7613 1555.9879 levoglucosan 183.2162 264.9578 395.1700 296.3297 639.2669 411.6606 444.4540 359.8899 372.7899 402.7087 233.5482 360.8537 322.3214 264.7663 311.5689 456.9545 547.5055 374.1855 lysine 534.6644 2628.5498 2864.1661 2687.1950 2486.3897 1839.1214 2752.3150 2535.7649 3208.5507 3202.6626 1792.4121 2792.8479 2931.9593 3676.5651 780.6533 1318.4739 2056.2566 1586.1306 malic acid 4658.7317 14386.5786 14779.1407 15644.7947 15453.1704 15232.5532 18422.6704 19697.6505 16647.6763 18338.0942 15045.5690 14137.1303 12814.2157 11596.0942 10962.0339 8343.5433 13334.0410 14565.1692 mannose-6-phosphate NIST 1270.9347 2012.4177 7872.9188 4766.5600 3915.7737 13791.7413 11342.3427 16627.8868 9644.3407 12013.5484 18388.4035 18479.7872 17748.0625 18421.9261 23655.0063 17736.8208 21135.9949 27972.4422 methionine 401.8497 1085.0653 1242.1184 1482.6601 1109.7505 639.7428 1119.9004 1417.1881 1889.5235 1209.3140 942.6343 898.1444 425.2312 1208.7643 205.1162 373.5191 490.4737 610.1302 myristic acid 2432.2121 4524.2599 4804.0916 4286.1620 4578.2483 3940.8154 4841.5582 3473.4240 4324.9532 5868.3802 4626.8806 3966.7307 5034.8149 6037.1188 3665.2624 5683.3113 5969.6768 3806.2977 N-acetylgalactosamine 83.0943 127.2218 277.5988 197.2160 177.2225 263.6853 112.4025 165.3548 111.1484 193.6328 124.7466 231.4074 256.3037 187.6824 284.7394 230.9027 148.2827 459.4166 N-acetyl-L-ornithine 176.4052 544.6355 971.0514 1150.9326 1069.6645 354.9182 1040.4967 294.7207 553.7750 911.1432 238.2379 626.8392 1827.1349 1498.1081 387.7302 1739.5318 2078.0324 472.9289 nicotinamide 369.1568 1163.9218 1298.7268 1137.7849 1195.1971 482.8667 895.0953 796.6212 983.6145 1133.2864 363.9225 398.9783 567.9458 1232.2247 190.4032 439.4913 413.7400 405.3676 nicotinic acid 363.0269 1252.2411 1214.9028 1194.4213 1277.4790 1586.5620 1563.3232 1217.7897 1004.2705 1822.2865 1108.6505 913.2169 1114.5329 1026.6677 920.8593 1351.4600 1415.4262 1549.7515 N-methylalanine 493.1172 977.8205 1882.2285 1042.7166 868.1793 1159.3251 1376.6731 1067.9976 1205.9114 1174.8640 878.8541 833.4213 689.3017 949.5838 675.9315 633.5272 665.7170 784.7501 O-acetylserine 256.0940 198.7184 763.1245 1001.2507 438.8367 397.1968 896.1265 1796.5316 1608.2098 109.2897 805.6944 1088.7674 112.6183 230.1344 118.5693 61.1213 118.2114 148.6348 oleic acid 132.1336 376.4083 263.4467 450.0571 139.2463 400.5346 79.4036 373.5074 338.3634 299.3587 48.7731 333.3685 461.1525 550.7586 431.8692 582.1077 182.5018 607.0120 ornithine 4tms 550.3297 2091.2742 2576.7697 2563.8086 2756.4431 1786.8293 2694.5669 1779.0234 2010.5081 2769.0677 1376.9026 1836.1867 2450.4190 3668.7450 949.4198 1519.3010 1865.4592 1610.0369 orotic acid 121.9171 251.2894 372.3089 594.6822 527.4480 324.8781 1111.6506 202.3165 365.9046 553.5759 173.5197 580.7350 1405.7871 449.0973 507.1650 713.0819 535.0622 556.0812 oxoproline 43194.0714 117852.6057 119421.9012 112399.9965 116872.9744 125988.1575 117385.3578 93300.0016 102615.5879 207541.0874 119689.2320 117504.4227 122303.4799 145620.3547 101324.8157 154497.1978 174488.3548 134342.9755 palmitic acid 5845.2099 12920.8992 12292.7266 11221.0871 12597.5671 7958.3999 9432.5310 7158.8913 11499.4377 13447.3814 9957.2197 9618.0364 15631.6150 17433.2418 5804.7024 13509.7489 18203.5221 7144.8635 palmitoleic acid 457.7000 1040.9057 1061.4071 1235.8872 1217.3499 1188.2526 1050.8089 1191.5274 901.9745 1433.8330 1103.9608 1070.1484 1098.0285 1177.4839 926.9176 1086.6010 1124.0455 1349.1465 pelargonic acid 2526.2041 3628.4501 6116.9705 2970.3770 4907.3758 4008.6838 3145.2082 3201.0749 2418.7082 6950.5856 2760.3709 2963.9653 4139.6936 4445.1694 4620.7405 7398.5885 3548.4166 6094.0260 pentadecanoic acid 375.2867 804.3362 879.6071 540.0685 588.6319 587.4507 574.3872 771.3316 793.7769 761.4639 860.0952 908.7839 1192.2007 1092.5800 630.9271 781.9646 992.3538 1102.8077 phenylalanine 682.4633 1791.6195 1674.3016 1443.2169 1530.6540 2323.1007 1891.2498 1516.4010 1573.7833 2580.1866 1761.4599 1427.4556 1606.7525 1758.4058 1645.2571 1534.8239 1785.6146 1862.6121 phosphate 92683.5606 191793.7106 217957.4888 198459.0093 212811.5391 217824.0650 205367.6592 200532.6063 189800.2307 228685.0752 175998.7349 16083.2577 191505.4870 224735.2101 167483.0182 195341.7529 208180.6840 225203.5214 phosphoenolpyruvate 1148.3365 4062.6865 2401.5015 2457.6153 2990.6299 3170.8989 3562.8506 3407.2821 4135.1156 5228.0853 3904.6633 2915.2013 1301.9064 1853.3642 941.6306 1322.3546 1551.2657 1502.9783 phosphoethanolamine 384.1410 2608.5728 2924.0404 3414.3659 3985.3968 5740.9959 1012.6539 1935.6241 1679.0300 5004.7542 4266.7099 2525.0892 2098.9722 2750.4416 1843.4496 3658.5467 5729.1062 4692.9094 proline 9471.3923 20235.6275 21439.3338 16410.3975 20427.0047 20684.2741 15278.4934 14586.2410 20291.9682 24101.9365 10587.5184 11783.1585 19794.6089 40752.7861 15118.8828 16843.2856 22092.0557 19868.2087 propane-1_3-diol NIST 811.8725 1320.5834 1278.0430 1111.4894 1369.2549 1032.4892 1142.5871 906.5335 1128.2059 1301.9726 1163.0513 1034.6837 1205.7925 1272.4423 993.5587 1219.5156 1147.8951 1156.8567 putrescine 92437.0020 219288.3411 230266.5447 181439.7705 238873.7978 396496.9857 179140.7476 260697.4461 160848.5200 259350.3317 199310.4095 218568.2805 261989.0128 329608.3644 172656.7935 271552.2598 275956.2697 345034.3373 pyrophosphate 28005.5162 82566.9537 86233.0634 83979.6477 81315.5974 96598.9314 65641.0110 68978.2520 73585.1881 123454.5640 84225.5474 76435.3720 66820.5183 91305.2773 74831.0701 87920.5729 107510.1777 102368.8276 ribose 956.2660 2578.0816 3900.5348 2842.9451 2408.3274 3251.0058 3755.6880 3296.3971 2642.9723 4548.5886 3505.0989 2980.8110 352.4176 2543.7675 2465.7220 2607.8424 1875.8286 2862.5188 ribose-5-phosphate 78.3266 212.3868 92.5329 245.7615 332.2922 371.6071 325.8642 413.3871 354.1012 286.2914 362.0466 418.4839 199.0237 119.5358 265.6991 239.6343 266.4942 357.5550 serine 1358.1157 3268.8645 3597.8978 3983.7641 3666.8182 3453.4983 3949.5565 3793.4342 4516.7580 4543.8369 4039.7273 3820.4387 3455.2461 1817.6151 1074.9128 1882.1481 2108.1037 1592.3670 spermidine 299.0034 717.0684 690.1867 551.1936 753.1957 1111.4835 607.3861 933.7684 623.6116 3379.6643 783.1837 848.4938 838.8122 1359.5806 513.2233 3573.1709 741.4137 1324.2008 stearic acid 34330.9024 79941.5582 76729.3880 70425.3431 83090.9873 38511.4015 53584.0358 31721.8644 74063.2247 79678.1107 59965.6108 56999.8101 104506.8751 132533.9725 25854.1637 98887.4815 146593.5700 31293.3382 succinic acid 5068.0735 16077.2618 14334.9826 14507.0098 14998.5102 15481.7748 16459.2355 13095.1295 13864.0471 17946.0769 14109.5003 11611.1545 12106.4679 14537.5697 9524.4894 11315.2030 12232.8083 13338.6724 threonine 3529.4661 9493.2703 10087.1772 9375.3473 8269.3292 10638.6439 11062.8832 8888.3082 8453.1834 14459.4988 8980.8194 8679.9941 7492.0299 9137.2307 5455.9183 7068.7275 8898.0019 8156.2037 thymidine 200.9248 520.4529 458.3101 398.4775 240.5163 521.8076 505.2957 347.2451 364.9210 574.9587 453.9652 472.5676 222.3241 403.2938 373.0173 479.2687 398.1858 520.7414 thymidine-5-phosphate 243.8342 574.0753 621.6035 526.9208 603.4005 1267.2470 1011.6227 583.6053 520.3321 1515.8002 768.1766 540.8372 684.4475 566.3988 1086.1639 1522.2116 1470.3842 1171.4084 thymine 1251.8639 2788.3656 3001.3326 2395.9221 2531.7502 5250.3410 5037.4892 2620.3877 2539.6928 6690.4286 3729.2677 2690.8868 3329.0359 2623.0857 4893.3633 5687.1920 5544.5305 4691.8700 tryptophan 1026.4194 3519.1024 3860.2558 3320.3091 3509.6387 3130.8454 3541.1951 3313.9052 3810.5228 5489.4302 3236.8467 3106.7109 1045.6027 2561.6420 809.2138 1091.4519 1564.7459 1598.6035 tyrosine 2238.7794 8203.1781 7593.1428 7078.5389 7156.4140 6611.0460 6367.7576 6416.7399 6527.2662 8424.8082 4972.0442 5536.0453 6434.7770 10806.2639 4486.5927 4638.4280 5368.2503 6607.4916 UDP-glucuronic acid 313.3065 1074.5511 918.7975 968.8870 972.6140 1240.5447 719.7886 806.3479 760.3340 1249.7036 903.2406 681.8095 851.4332 1099.2829 824.7922 890.6247 1059.7550 1089.2955 UDP-N-acetylglucosamine 155.9722 260.7521 272.1557 260.9320 198.3204 318.2025 176.3379 152.7100 141.6405 363.5070 232.6103 187.0765 302.9044 334.0301 163.5737 352.1751 377.4470 354.4368 uracil 6565.8149 14737.7528 14873.8508 12019.0536 11775.8032 15961.3037 16580.9190 11900.6841 14753.2346 23114.7657 14352.4280 10916.9323 13015.1811 15977.5857 10671.2362 11487.8949 11961.1294 16449.6087 urea 1330.8716 3243.6304 3271.3110 2781.2519 712.0547 146.8627 2414.0762 3356.7030 2494.4465 2953.1970 2690.0251 2520.6561 83.4929 2350.4992 45.0044 1543.5555 89.1770 81.0735 uridine-5^-monophosphate 3387.7970 14777.7068 15495.4543 14155.0550 13384.5195 11828.0092 11384.6225 11754.7828 13589.6186 17006.4233 10041.6347 8042.5155 10314.2834 17019.8936 9901.8340 8307.6467 8038.3767 12151.6729 valine 228872.4558 487104.9679 529304.6460 417944.2828 488176.2967 535367.8934 397401.6980 277491.6603 319926.5339 540502.7651 260807.6838 226293.3866 390893.2846 554406.1353 362481.9011 413715.5662 463401.2186 462815.4485 xylulose NIST 73.5589 343.8143 420.2083 379.2616 98.1053 488.4297 370.2065 305.4201 309.8386 491.8035 329.2185 282.8313 237.8576 479.2605 298.5869 322.0996 328.7107 406.4070 uridine-5-monophosphate 3388 14778 15495 14155 13385 11828 11385 11755 13590 17006 10042 8043 10314 17020 9902 8308 8038 12152 propane-1,3-diol NIST 812 1321 1278 1111 1369 1032 1143 907 1128 1302 1163 1035 1206 1272 994 1220 1148 1157 ornithine 550 2091 2577 2564 2756 1787 2695 1779 2011 2769 1377 1836 2450 3669 949 1519 1865 1610 inosine-5-monophosphate 1139 2329 4220 3817 2882 3751 4074 4981 4801 4454 4924 3940 1529 1581 1070 1375 1282 1714 fructose-1,6-bisphosphate 513 1272 2137 1766 1564 1508 1978 2924 2427 1226 1891 1537 3786 4166 1261 2193 1750 1915 2-deoxyguanosine 129 248 225 150 275 171 148 156 151 280 223 199 199 225 159 162 121 141 2,5-dihydroxypyrazine NIST 3130 10025 11194 10790 11018 11687 4337 5266 6300 7989 7775 4789 7990 11338 6074 7972 12043 10956 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 2,5-dihydroxypyrazine NIST 241 397526 Fiehn 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 2254 BinBase 2'-deoxyguanosine 295 962182 Fiehn 187790 C00330 66347 BinBase 2-hydroxyglutaric acid 247 506306 Fiehn 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N C02630 2000 BinBase 2-hydroxyhexanoic acid 159 323093 Fiehn 106285 BinBase 2-isopropylmalic acid 275 508690 Fiehn 5280523 C02504 17246 BinBase 3-phosphoglycerate 227 610734 Fiehn 724 OSJPPGNTCRNQQC-UHFFFAOYSA-N C00597 1667 BinBase adenine 264 646534 Fiehn 190 GFFGJBXGBJISGV-UHFFFAOYSA-N C00147 1764 BinBase adenosine 236 918039 Fiehn 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N C00212 290 BinBase adenosine-5-monophosphate 169 1038688 Fiehn 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N C00020 1726 BinBase alanine 116 244189 Fiehn 5950 C00041 2 BinBase alanine-alanine 116 522546 Fiehn 5484352 C00993 84119 BinBase alpha-ketoglutarate 198 507392 Fiehn 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N C00026 294 BinBase aspartic acid 232 480387 Fiehn 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N C00049 79 BinBase benzoic acid 179 339067 Fiehn 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N C00180 36 BinBase beta-alanine 248 435564 Fiehn 239 UCMIRNVEIXFBKS-UHFFFAOYSA-N C00099 148 BinBase cholesterol 129 1076014 Fiehn 5997 C00187 87943 BinBase citric acid 273 620091 Fiehn 311 C00158 37754 BinBase cysteine 220 500158 Fiehn 5862 XUJNEKJLAYXESH-REOHCLBHSA-N C00097 65 BinBase cysteine-glycine 220 715335 Fiehn 439498 ZUKPVRWZDMRIEO-VKHMYHEASA-N C01419 2787 BinBase cytidine-5-monophosphate 243 700635 Fiehn 2246 BinBase cytosin 254 486724 Fiehn 597 OPTASPLRGRRNAP-UHFFFAOYSA-N C00380 2186 BinBase fructose 307 639442 Fiehn 439709 RFSUNEUAIZKAJO-ARQDHWQXSA-N C02336 21 BinBase fructose-1,6-bisphosphate 315 939046 Fiehn 110203 BinBase fructose-1-phosphate 387 803180 Fiehn 481 C01094 87944 BinBase fructose-6-phosphate 315 804279 Fiehn 440641 C05345 6431 BinBase fumaric acid 245 392338 Fiehn 444972 C00122 64523 BinBase glucose 117 714386 Fiehn 64689 WQZGKKKJIJFFOK-VFUOTHLCSA-N C00221 5 BinBase glucose-1-phosphate 217 597071 Fiehn 65533 C00103 62291 BinBase glucose-6-phosphate 387 818275 Fiehn 5958 C00092 308 BinBase glutamic acid 246 529100 Fiehn 33032 C00025 28 BinBase glutamine 156 600315 Fiehn 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N C00064 18 BinBase glutathione 213 761296 Fiehn 124886 C00051 84386 BinBase glyceric acid 189 377495 Fiehn 439194 C00258 48 BinBase glycerol-alpha-phosphate 357 593299 Fiehn 754 C03189 62254 BinBase glycine 248 368707 Fiehn 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N C00037 6 BinBase glycolic acid 177 227636 Fiehn 757 AEMRFAOFKBGASW-UHFFFAOYSA-N C00160 1971 BinBase guanine 352 744307 Fiehn 764 C00242 2519 BinBase guanosine 324 957445 Fiehn 6802 C00387 64568 BinBase heptadecanoic acid 117 751309 Fiehn 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N 727 BinBase hexose-6-phosphate 387 806282 Fiehn 208 C02965 18607 BinBase hexose NIST 204 682268 Fiehn 206 62272 BinBase hydroxylamine 146 255241 Fiehn 787 C00192 139 BinBase hypoxanthine 265 619128 Fiehn 790 C00262 1663 BinBase inosine 230 897434 Fiehn 6021 C00294 84524 BinBase inosine-5'-monophosphate 169 1018687 Fiehn 8582 C00130 68093 BinBase isoleucine 158 359251 Fiehn 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N C00407 15 BinBase lactic acid 191 217657 Fiehn 612 JVTAAEKCZFNVCJ-UHFFFAOYSA-N C01432 80 BinBase lauric acid 117 547906 Fiehn 3893 POULHZVOKOAJMA-UHFFFAOYSA-N C02679 49 BinBase levoglucosan 204 569637 Fiehn 2724705 0 3169 BinBase lysine 156 663483 Fiehn 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N C00047 12 BinBase malic acid 233 463180 Fiehn 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N C00711 1391 BinBase mannose-6-phosphate NIST 387 822643 Fiehn 65127 C00275 87363 BinBase methionine 176 483560 Fiehn 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N C00073 45 BinBase myristic acid 117 634414 Fiehn 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N C06424 127 BinBase N-acetylgalactosamine 202 725570 Fiehn 440552 C05021 62259 BinBase N-acetyl-L-ornithine 174 694651 Fiehn 439232 C00437 19188 BinBase nicotinamide 179 469827 Fiehn 936 C00153 1749 BinBase nicotinic acid 180 366992 Fiehn 938 C00253 285 BinBase N-methylalanine 130 286855 Fiehn 5288725 C02721 35 BinBase O-acetylserine 174 414914 Fiehn 99478 C00979 3943 BinBase oleic acid 339 779120 Fiehn 445639 C00712 43 BinBase ornithine 4tms 142 619548 Fiehn 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N C00077 1964 BinBase orotic acid 254 586317 Fiehn 967 PXQPEWDEAKTCGB-UHFFFAOYSA-N C00295 18492 BinBase oxoproline 156 485935 Fiehn 7405 C01879 10 BinBase palmitic acid 313 713809 Fiehn 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N C00249 11 BinBase palmitoleic acid 117 706508 Fiehn 445638 SECPZKHBENQXJG-FPLPWBNLSA-N C08362 96 BinBase pelargonic acid 117 399229 Fiehn 8158 FBUKVWPVBMHYJY-UHFFFAOYSA-N C01601 50 BinBase pentadecanoic acid 117 674647 Fiehn 13849 C16537 1680 BinBase phenylalanine 218 537804 Fiehn 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N C00079 33 BinBase phosphate 314 345365 Fiehn 1004 C00009 4 BinBase phosphoenolpyruvate 211 518184 Fiehn 1685 BinBase phosphoethanolamine 299 604335 Fiehn 1015 C00346 41988 BinBase proline 142 364716 Fiehn 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N C00148 8 BinBase propane-1,3-diol NIST 177 214380 Fiehn 10442 YPFDHNVEDLHUCE-UHFFFAOYSA-N C02457 282 BinBase putrescine 174 588119 Fiehn 1049 C00138 21703 BinBase pyrophosphate 110 327517 Fiehn 1023 C00013 88181 BinBase ribose 217 553135 Fiehn 5779 HMFHBZSHGGEWLO-SOOFDHNKSA-N C00121 1662 BinBase ribose-5-phosphate 315 733959 Fiehn 439167 C00117 13110 BinBase serine 218 395020 Fiehn 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N C00065 25 BinBase spermidine 144 792924 Fiehn 1102 C00315 1714 BinBase stearic acid 100 329250 Fiehn 5281 QIQXTHQIDYTFRH-UHFFFAOYSA-N C01530 13 BinBase succinic acid 247 370608 Fiehn 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N C00042 161 BinBase threonine 218 409568 Fiehn 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N C00188 26 BinBase thymidine 170 349402 Fiehn 5789 IQFYYKKMVGJFEH-XLPZGREQSA-N C00214 87703 BinBase thymidine-5-phosphate 170 608111 Fiehn 9700 C00364 1810 BinBase thymine 255 420133 Fiehn 1135 C00178 1692 BinBase tryptophan 202 780482 Fiehn 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N C00078 14 BinBase tyrosine 218 671252 Fiehn 6057 OUYCCCASQSFEME-QMMMGPOBSA-N C00082 16 BinBase UDP-glucuronic acid 217 587601 Fiehn 17473 C00167 7831 BinBase UDP-N-acetylglucosamine 226 625003 Fiehn 445675 C00043 62293 BinBase uracil 241 385735 Fiehn 1174 C00106 1664 BinBase urea 189 332913 Fiehn 1176 C00086 22329 BinBase uridine-5'-monophosphate 169 980179 Fiehn 110201 BinBase valine 144 313502 Fiehn 6287 C00183 3 BinBase xylulose NIST 173 553450 Fiehn 22253 C00312 31632 BinBase uridine-5-monophosphate 169 980179 ornithine 142 619548 6262 C00077 inosine-5-monophosphate 169 1018687 8582 C00130 2-deoxyguanosine 295 962182 187790 C00330 2,5-dihydroxypyrazine NIST 241 397526 23368901 METABOLITES_END #END