#METABOLOMICS WORKBENCH Vijay_20230828_121041 DATATRACK_ID:4263 STUDY_ID:ST002841 ANALYSIS_ID:AN004649 PROJECT_ID:PR001779 VERSION 1 CREATED_ON August 30, 2023, 10:03 am #PROJECT PR:PROJECT_TITLE Collaborative role of YqgC and superoxide dismutase (MnSOD) in manganese PR:PROJECT_TITLE intoxication PR:PROJECT_TYPE LC-MS targettged analysis PR:PROJECT_SUMMARY Bacterial metal ion homeostasis is strongly regulated by various PR:PROJECT_SUMMARY metalloregulators. This project is focused on the role of yqgC-soda operon of B. PR:PROJECT_SUMMARY subtilis in Manganese (Mn) ion metal homeostasis and the dependencies of these PR:PROJECT_SUMMARY genes to maintain bacterial survival in the excess of Mn. PR:INSTITUTE Weill Cornell Medicine PR:DEPARTMENT Medicine PR:LABORATORY Rhee Lab PR:LAST_NAME Soni PR:FIRST_NAME Vijay PR:ADDRESS 413 E 69TH STREET, Belfer Research Building, New York, New York, 10021, USA PR:EMAIL vis2032@med.cornell.edu PR:PHONE 9175391105 PR:FUNDING_SOURCE R35GM122461, NIAID:R25 AI140472 PR:PROJECT_COMMENTS NA PR:PUBLICATIONS NA PR:CONTRIBUTORS Ankita J. Sachla, Vijay Soni, Yuanchan Luo, Kyu Y. Rhee, John D. Helmann #STUDY ST:STUDY_TITLE Collaborative role of YqgC and superoxide dismutase (MnSOD) in manganese ST:STUDY_TITLE intoxication: Replicate Experiment 2 ST:STUDY_TYPE Targeted MS Analysis ST:STUDY_SUMMARY In this study, we are validating the mutual impact of yqgC and superoxide ST:STUDY_SUMMARY dismutase (MnSOD) deletion (YS strain) and resultant hypersensitivity to ST:STUDY_SUMMARY Manganese (Mn). Our genetic and physiological studies show that Mn intoxication ST:STUDY_SUMMARY is a result of distinct enzymatic vulnerabilities via alleviated expression of ST:STUDY_SUMMARY Mg-dependent, chorismate-utilizing enzymes of the menaquinone, siderophore, and ST:STUDY_SUMMARY tryptophan (MST) family (due to mismetalation). ST:INSTITUTE Cornell University ST:DEPARTMENT Medicine ST:LABORATORY Rhee Lab ST:LAST_NAME Soni ST:FIRST_NAME Vijay ST:ADDRESS Weill Cornell Medical College, 413 E 69th St ST:EMAIL vis2032@med.cornell.edu ST:PHONE 9175391105 ST:NUM_GROUPS 10 ST:TOTAL_SUBJECTS 60 ST:STUDY_COMMENTS NA ST:PUBLICATIONS NA #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Bacillus subtilis SU:TAXONOMY_ID 1423 SU:GENOTYPE_STRAIN 168 SU:AGE_OR_AGE_RANGE NA SU:WEIGHT_OR_WEIGHT_RANGE NA SU:HEIGHT_OR_HEIGHT_RANGE NA SU:GENDER Not applicable SU:CELL_BIOSOURCE_OR_SUPPLIER NA SU:CELL_STRAIN_DETAILS NA SU:SUBJECT_COMMENTS NA SU:CELL_PRIMARY_IMMORTALIZED NA SU:CELL_PASSAGE_NUMBER NA SU:CELL_COUNTS NA SU:SPECIES_GROUP NA #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - WTd_UT_Lys2 Genotype:WTCU1065_untreated Treatment=Control; RAW_FILE_NAME=WTd_UT_Lys2 SUBJECT_SAMPLE_FACTORS - WTe_UT_Lys2 Genotype:WTCU1065_untreated Treatment=Control; RAW_FILE_NAME=WTe_UT_Lys2 SUBJECT_SAMPLE_FACTORS - WTf_UT_Lys2 Genotype:WTCU1065_untreated Treatment=Control; RAW_FILE_NAME=WTf_UT_Lys2 SUBJECT_SAMPLE_FACTORS - Sd_UT_Lys2 Genotype:sodA_untreated Treatment=Control; RAW_FILE_NAME=Sd_UT_Lys2 SUBJECT_SAMPLE_FACTORS - Se_UT_Lys2 Genotype:sodA_untreated Treatment=Control; RAW_FILE_NAME=Se_UT_Lys2 SUBJECT_SAMPLE_FACTORS - Sf_UT_Lys2 Genotype:sodA_untreated Treatment=Control; RAW_FILE_NAME=Sf_UT_Lys2 SUBJECT_SAMPLE_FACTORS - Yd_UT_Lys2 Genotype:yqgC_untreated Treatment=Control; RAW_FILE_NAME=Yd_UT_Lys2 SUBJECT_SAMPLE_FACTORS - Ye_UT_Lys2 Genotype:yqgC_untreated Treatment=Control; RAW_FILE_NAME=Ye_UT_Lys2 SUBJECT_SAMPLE_FACTORS - Yf_UT_Lys2 Genotype:yqgC_untreated Treatment=Control; RAW_FILE_NAME=Yf_UT_Lys2 SUBJECT_SAMPLE_FACTORS - YSd_UT_Lys2 Genotype:yqgC-sodA_untreated Treatment=Control; RAW_FILE_NAME=YSd_UT_Lys2 SUBJECT_SAMPLE_FACTORS - YSe_UT_Lys2 Genotype:yqgC-sodA_untreated Treatment=Control; RAW_FILE_NAME=YSe_UT_Lys2 SUBJECT_SAMPLE_FACTORS - YSf_UT_Lys2 Genotype:yqgC-sodA_untreated Treatment=Control; RAW_FILE_NAME=YSf_UT_Lys2 SUBJECT_SAMPLE_FACTORS - PSd_UT_Lys2 Genotype:mnePmneS_untreated Treatment=Control; RAW_FILE_NAME=PSd_UT_Lys2 SUBJECT_SAMPLE_FACTORS - PSe_UT_Lys2 Genotype:mnePmneS_untreated Treatment=Control; RAW_FILE_NAME=PSe_UT_Lys2 SUBJECT_SAMPLE_FACTORS - PSf_UT_Lys2 Genotype:mnePmneS_untreated Treatment=Control; RAW_FILE_NAME=PSf_UT_Lys2 SUBJECT_SAMPLE_FACTORS - WTd_Mn_Lys2 Genotype:WTCU1065_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=WTd_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - WTe_Mn_Lys2 Genotype:WTCU1065_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=WTe_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - WTf_Mn_Lys2 Genotype:WTCU1065_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=WTf_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - Sd_Mn_Lys2 Genotype:sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Sd_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - Se_Mn_Lys2 Genotype:sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Se_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - Sf_Mn_Lys2 Genotype:sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Sf_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - Yd_Mn_Lys2 Genotype:yqgC_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Yd_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - Ye_Mn_Lys2 Genotype:yqgC_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Ye_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - Yf_Mn_Lys2 Genotype:yqgC_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Yf_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - YSd_Mn_Lys2 Genotype:yqgC-sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=YSd_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - YSe_Mn_Lys2 Genotype:yqgC-sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=YSe_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - YSf_Mn_Lys2 Genotype:yqgC-sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=YSf_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - PSd_Mn_Lys2 Genotype:mnePmneS_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=PSd_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - PSe_Mn_Lys2 Genotype:mnePmneS_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=PSe_Mn_Lys2 SUBJECT_SAMPLE_FACTORS - PSf_Mn_Lys2 Genotype:mnePmneS_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=PSf_Mn_Lys2 #COLLECTION CO:COLLECTION_SUMMARY All strains were grown in LB at 37 ˚C until 0.4 OD600 followed by 60 min CO:COLLECTION_SUMMARY treatment with or without 0.15 mM MnCl2 37 ˚C. Cells were pelleted and quenched CO:COLLECTION_SUMMARY by resuspending in chilled 0.6 ml of mixtures of acetonitrile:methanol:water CO:COLLECTION_SUMMARY (40:40:20). CO:COLLECTION_PROTOCOL_ID NA CO:COLLECTION_PROTOCOL_FILENAME NA CO:COLLECTION_PROTOCOL_COMMENTS NA CO:SAMPLE_TYPE Bacterial cells CO:COLLECTION_METHOD NA CO:COLLECTION_LOCATION NA CO:COLLECTION_FREQUENCY NA CO:COLLECTION_DURATION NA CO:VOLUMEORAMOUNT_COLLECTED NA CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS Bead beating tubes CO:STORAGE_VIALS NA CO:ADDITIVES NA CO:TISSUE_CELL_IDENTIFICATION NA CO:TISSUE_CELL_QUANTITY_TAKEN NA #TREATMENT TR:TREATMENT_SUMMARY All strains were treated without (control group) or with (treated group) 0.15 mM TR:TREATMENT_SUMMARY of MnCl2 for 60 min at 37 ˚C. TR:TREATMENT_PROTOCOL_ID NA TR:TREATMENT_PROTOCOL_FILENAME NA TR:TREATMENT_PROTOCOL_COMMENTS NA TR:TREATMENT NA TR:TREATMENT_COMPOUND MnCl2 salt TR:TREATMENT_ROUTE Direct in bacterial culture TR:TREATMENT_DOSE 0.15 mM TR:TREATMENT_DOSEVOLUME NA TR:TREATMENT_DOSEDURATION NA TR:TREATMENT_VEHICLE Water TR:CELL_STORAGE -80 TR:CELL_GROWTH_CONTAINER Flask TR:CELL_GROWTH_CONFIG 200 rpm TR:CELL_GROWTH_RATE 40-60 min TR:CELL_INOC_PROC NA TR:CELL_MEDIA LB Media TR:CELL_ENVIR_COND NA TR:CELL_HARVESTING acetonitrile:methanol:water (40:40:20) TR:CELL_PCT_CONFLUENCE 0.4 OD600 TR:CELL_MEDIA_LASTCHANGED NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were lysed using 0.1 mm Zirconia beads in a Precellys homogenizer. Lysed SP:SAMPLEPREP_SUMMARY suspensions were centrifuged at 12,000 rpm for 8 min at 37 ˚C. Supernatants SP:SAMPLEPREP_SUMMARY were passed through 0.22 um SpinX tube filter and flowthrough was collected for SP:SAMPLEPREP_SUMMARY the LC-MS run. SP:SAMPLEPREP_PROTOCOL_ID NA SP:SAMPLEPREP_PROTOCOL_FILENAME NA SP:SAMPLEPREP_PROTOCOL_COMMENTS NA SP:PROCESSING_METHOD NA SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD Beat beating SP:EXTRACT_ENRICHMENT NA SP:EXTRACT_CLEANUP NA SP:EXTRACT_STORAGE 4℃ SP:SAMPLE_RESUSPENSION NA SP:SAMPLE_DERIVATIZATION NA SP:SAMPLE_SPIKING NA SP:SUBCELLULAR_LOCATION NA #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Liquid chromatography (Agilent 1290 Infinity II) was used for the formic acid CH:CHROMATOGRAPHY_SUMMARY method. CH:CHROMATOGRAPHY_TYPE Normal phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Microsolv Diamond hydride (150 x 2.1mm,4um) CH:SOLVENT_A Milli Q H2O + 0.2% Formic Acid CH:SOLVENT_B Acetonitrile + 0.2% Formic Acid CH:SOLVENT_C NA CH:FLOW_GRADIENT 0–2 min, 85% B; 3–5 min, 80% B; 6–7 min, 75%; 8–9 min, 70% B; 10–11 CH:FLOW_GRADIENT min, 50% B; 11–14 min 20% B; 14–24 min 5% B followed by a 10 min CH:FLOW_GRADIENT re-equilibration period at 85% B CH:FLOW_RATE 0.4 CH:COLUMN_TEMPERATURE 25 CH:METHODS_FILENAME NA CH:METHODS_ID NA CH:COLUMN_PRESSURE NA CH:INJECTION_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Rhee lab AN:OPERATOR_NAME Vijay Soni AN:SOFTWARE_VERSION Profinder B.08.00 #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Profinder B.08.00 Was used for the data analysis #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area under the curve MS_METABOLITE_DATA_START Samples WTd_UT_Lys2 WTe_UT_Lys2 WTf_UT_Lys2 Sd_UT_Lys2 Se_UT_Lys2 Sf_UT_Lys2 Yd_UT_Lys2 Ye_UT_Lys2 Yf_UT_Lys2 YSd_UT_Lys2 YSe_UT_Lys2 YSf_UT_Lys2 PSd_UT_Lys2 PSe_UT_Lys2 PSf_UT_Lys2 WTd_Mn_Lys2 WTe_Mn_Lys2 WTf_Mn_Lys2 Sd_Mn_Lys2 Se_Mn_Lys2 Sf_Mn_Lys2 Yd_Mn_Lys2 Ye_Mn_Lys2 Yf_Mn_Lys2 YSd_Mn_Lys2 YSe_Mn_Lys2 YSf_Mn_Lys2 PSd_Mn_Lys2 PSe_Mn_Lys2 PSf_Mn_Lys2 Factors Genotype:WTCU1065_untreated Genotype:WTCU1065_untreated Genotype:WTCU1065_untreated Genotype:sodA_untreated Genotype:sodA_untreated Genotype:sodA_untreated Genotype:yqgC_untreated Genotype:yqgC_untreated Genotype:yqgC_untreated Genotype:yqgC-sodA_untreated Genotype:yqgC-sodA_untreated Genotype:yqgC-sodA_untreated Genotype:mnePmneS_untreated Genotype:mnePmneS_untreated Genotype:mnePmneS_untreated Genotype:WTCU1065_Mn_treated Genotype:WTCU1065_Mn_treated Genotype:WTCU1065_Mn_treated Genotype:sodA_Mn_treated Genotype:sodA_Mn_treated Genotype:sodA_Mn_treated Genotype:yqgC_Mn_treated Genotype:yqgC_Mn_treated Genotype:yqgC_Mn_treated Genotype:yqgC-sodA_Mn_treated Genotype:yqgC-sodA_Mn_treated Genotype:yqgC-sodA_Mn_treated Genotype:mnePmneS_Mn_treated Genotype:mnePmneS_Mn_treated Genotype:mnePmneS_Mn_treated 2.3-Dihydrozy-2-methylpentanoate 337623.0259 445262.203 493834.2819 470047.6303 460105.2046 458898.9863 356787.4064 400620.1618 406209.237 392089.5658 414458.3675 385332.579 424822.7495 402635.5221 458024.3405 448967.4882 508629.8937 455710.145 562142.3497 539828.1878 714378.6613 597354.7399 586941.8047 564722.4079 811142.8602 748483.7796 684004.3449 715219.199 641813.5755 695104.5686 2`-Doxy-Guanosine 51196.29448 44132.84114 47230.87398 55016.74875 60648.04398 54122.81408 40641.47178 46325.28681 39175.49054 64046.66474 43782.94009 42941.27333 73883.83459 79993.09227 64408.40554 80502.94442 115188.8774 100254.7415 63468.56625 92461.36584 99055.66648 45011.59701 54414.18946 29919.432 173047.7876 192664.4367 152554.3946 231047.4929 189785.4839 209295.0949 2-deoxyadenosine 100625.162 66534.33925 60431.39589 135421.1031 138685.6439 140678.3943 181643.755 178782.38 190755.0067 135566.8821 163163.5675 154778.7102 132171.3111 171064.6552 136131.1124 109277.9597 113010.7049 114273.9636 133186.8241 123703.8604 109756.4271 163073.63 155944.8128 173206.9494 62639.17417 68505.80112 92164.87476 57743.84311 63289.00635 69212.6007 2-Deoxy-D-Ribose 83562.13041 77978.39293 65603.48228 151505.395 149838.0164 157907.3797 196902.4286 239041.3512 244722.8589 164333.6963 182521.7923 180877.1392 150973.1496 172717.8687 149256.733 162272.6179 165470.2709 164660.0534 241088.6543 228812.5375 238123.5556 260012.2098 242758.6312 249224.0707 107214.0654 160720.0163 197700.3312 149228.7788 140240.0995 162914.8291 2-Oxoisocaproate 597642.7347 526531.3355 505456.482 662928.2729 688790.0371 620792.6331 865560.375 1076457.298 1072397.858 680757.9145 776159.3036 762123.6037 636575.1913 698058.8932 635788.0644 469584.3938 493196.1173 418612.4428 443154.17 449550.2681 497817.1289 848594.5168 819463.1051 927152.2877 130409.7513 183617.8836 230593.9283 153132.1353 166010.9184 190797.4551 2-Oxoisovalerate 135925.742 127229.8111 125973.1907 173940.7115 180011.9275 164090.8637 196454.6472 232047.8492 238245.6576 203398.0151 221883.4077 231867.17 186840.6546 187116.7384 187736.7439 122423.291 107849.3586 108949.1208 136583.1495 132977.4098 142309.6145 236990.4632 235094.1938 255082.9013 54024.1157 53557.48218 68274.71746 64284.88151 58757.96943 67496.07523 3-Deoxy-arabino-heptulonate 7-phosphate 216517.3751 215895.0349 241655.8126 132425.0268 141566.6925 80776.78941 119216.0386 122180.7363 59097.09144 129875.8155 124909.705 122292.8899 153954.084 108087.4627 132801.2868 128470.5058 116262.4207 103638.4739 104003.0175 153507.3167 215992.3368 94300.59307 78463.47 72097.7199 84583.71688 147061.9078 209154.4126 103503.5414 145120.2537 149694.8954 3-Methyl-2-oxopentanoate 579276.4755 516051.78 493970.3836 657789.3622 668136.4981 618010.1189 831964.3163 1019080.034 1039867.951 652485.4795 743727.8666 746454.9377 600809.5869 656080.1547 610562.5687 464632.8338 485626.1446 409866.0978 435635.0683 442443.3757 490683.8118 835641.9707 790121.9437 923044.4295 130409.7513 183617.8836 230593.9283 153132.1353 161010.0285 189115.7771 4-Acetylaminobutanal 5139.960819 5442.984776 7576.968411 12869.53155 12856.88685 13087.06921 16492.20636 14717.52265 15854.34183 11706.22018 9250.668193 9020.957369 9851.23023 9634.01908 12262.12612 10623.0243 12194.61425 10033.07483 14313.23667 13691.64508 16472.83238 13948.1852 14087.80651 13128.13503 23087.91133 19958.69652 18377.76537 21248.05104 18343.44119 19694.83531 5-Oxo-proline 2697931.337 1464362.782 1250406.638 3356863.055 3384171.77 3372375.922 4250378.321 5267660.036 5463430.552 6105150.143 6164038.4 6114210.795 5037176.865 4164782.303 4563054.109 1729957.731 2719884.563 3738874.51 4625926.975 4411573.235 4105552.413 6398553.604 6118142.808 6507538.581 5980796.131 5248012.328 6987051.07 4345038.773 4260956.014 5258161.636 Acetolactate 27698.8845 30560.18328 32786.71146 31566.14902 31476.36189 34583.42182 40097.59121 43538.51988 37952.74475 30271.31547 32411.48913 32038.30862 23099.8677 24159.93835 30978.87994 43303.33857 42955.72898 43391.46823 35287.24478 36007.39701 35541.18703 45810.92082 40056.58528 47336.26257 32007.11483 30639.07542 30282.37117 26098.94876 19403.48594 23432.16943 Adenosine 52610.92195 46226.15294 48452.31066 56028.25464 62861.7477 55787.82236 41115.09242 47563.81698 40333.26311 67689.49151 45088.07768 45176.67385 78155.0211 84349.09959 66329.41981 84143.77327 118872.6053 104974.0877 66868.73098 95589.15425 102064.18 46505.40662 56376.21003 31307.05392 177532.6762 198406.0189 158725.5429 237453.5847 195318.6555 214011.1372 Adenosine diphosphate (ADP) 2055167.734 2417343.059 2595205.277 2582436.634 2642656.102 2603553.354 3345286.365 2591822.178 2852626.352 1809976.979 2368948.976 2312536.38 2035045.96 1744279.237 2117979.277 1990957.808 1966319.76 1914090.643 2611411.725 2182761.938 2596339.08 3223100.966 3131218.177 3481385.038 1651003.991 1606449.81 1386542.53 1165998.06 1307468.387 1311635.975 Adenosine monophosphate (AMP) 2262950.306 2387551.862 2366501.006 2306601.863 2319966.531 2374351.447 3265708.692 3375198.874 3441999.245 2132876.65 2206568.959 2197167.66 2054628.463 2328812.587 2127937.274 3013312.06 3148781.809 3118736.407 2017774.845 1952227.164 2007279.209 2090998.305 2020622.746 2049163.159 2700820.393 2594567.108 2655497.701 2045080.143 1846591.765 2021999.779 AICAR 743010.581 959567.7245 726634.0048 887451.5564 884809.7172 856116.3205 1113328.156 1297210.227 1323153.325 920110.0348 1395166.027 1214110.201 821483.0384 457548.365 847815.1223 719652.4744 663688.2546 682941.2542 1177069.778 848404.2252 918685.9942 1893914.318 1642556.57 1650963.341 554770.8985 330155.5107 202969.3783 278947.6071 290469.0432 284000.3622 Alanine 923832.6599 1089500.869 1095409.853 1178239.789 1236534.949 1166154.226 1079820.736 1004838.406 1057494.055 677633.587 775114.1905 784073.0102 671211.7963 730726.328 673111.8256 1013340.456 1127363.683 1081763.698 1067730.081 963199.5899 1026040.125 944962.1423 1074888.411 463634.7791 369035.0243 329245.9894 316520.3079 260632.1616 288641.5654 291275.7067 Alpha-Ketoglutaric acid 93360.50224 137721.7309 158562.7782 175453.8219 184641.2869 169033.4278 120323.902 137246.3309 136597.9932 212920.514 217820.5185 192480.2461 233907.6991 231374.1262 228096.896 189312.3174 198678.624 187985.3931 234230.3428 261422.1573 272018.5759 187798.8709 195018.6351 199559.3379 364955.2479 429912.0598 446106.0424 325686.7525 331895.7202 357313.6522 Arabinose 21646.67237 17372.03125 14035.32963 98550.80724 95339.50109 92292.15832 81938.86503 101935.4262 99478.58683 43406.47249 48239.96028 48136.05033 39194.59371 47989.88948 34610.06229 32557.78479 36570.97341 34975.07841 118063.7412 117301.8891 100735.0758 120129.5001 118701.6308 126421.6599 16534.23345 23111.63525 37462.64934 16322.84947 14687.54926 21869.18139 asparagine 95580.76979 64251.68052 63729.80025 84225.45033 83629.36954 81982.91432 94794.9868 102096.8829 91865.68019 45386.84633 59728.29894 56757.07255 42816.31276 56574.87437 45150.67491 77942.8369 84527.34174 80251.94078 103010.5821 118810.7937 102839.5213 116841.8564 117514.1474 131991.6972 2059.237532 2269.417427 6385.706654 2326.555542 1374.9169 2809.731447 Aspartate 4-semialdehyde 173315.0694 150486.0363 154685.6348 386217.1797 393843.5942 352008.2737 224349.6265 276223.4655 286017.8099 246368.3573 250296.0957 259078.5452 165304.48 169916.856 140684.8294 49814.39379 81097.57863 136803.0463 150936.8826 164938.9172 173891.1671 141922.8009 120808.9826 121897.0507 77893.31624 73890.17774 113558.1309 61740.94969 95619.44646 122934.2517 Cis-aconitate 36645.58504 58960.45315 80455.40281 39149.0001 33409.82112 37381.7254 23478.41684 30590.1224 34711.82715 41895.57629 29805.89011 48935.35084 24234.17308 24894.53451 39492.6325 37334.87896 37160.51028 20976.13742 34846.22061 31470.4599 22990.17375 24284.27105 24095.17546 41573.22295 241789.5925 222197.2647 117243.7632 195044.6194 148780.1008 121591.9471 Citric acid 4883430.727 7718303.652 8557036.278 3796635.916 3529829.499 3641452.911 1905576.331 2041694.28 2377112.365 2387803.424 2819712.769 2272786.72 2226930.269 1969918.565 2366890.53 3045707.52 3134795.574 2946938.824 3362232.372 2963320.815 3159754.67 4158474.198 3708007.341 4512063.848 4787082.205 3859608.579 2771470.021 4037484.422 3007578.175 2782502.959 Cytidine diphosphate (CDP) 343242.8241 417797.6784 413650.6887 285128.724 379920.2398 381397.0119 320968.4433 263542.6061 261665.1762 250195.8719 355514.5025 326684.8101 301009.144 243857.3686 323379.2336 458210.3168 446990.921 427942.8696 385154.4554 334688.3448 432872.6866 484753.1374 501644.351 525422.488 478074.7177 445842.5028 326689.7684 363816.3602 386103.8077 378605.7795 Cytidine monophosphate (CMP) 673632.9206 712123.5734 729910.7392 480034.1132 458844.2029 486249.7481 566633.3567 587779.8109 553653.3299 836516.9868 904990.4592 877592.5591 836949.3034 929168.0385 844644.5017 1338498.414 1464557.625 1462392.772 629651.0664 583046.3152 642362.0747 675228.2593 659071.616 665598.8811 1527980.077 1350583.345 1137821.038 1193054.153 1032000.648 1117287.167 D-ala-D-ala 1066957.29 952706.2115 1183742.568 1123233.051 1145070.993 1075929.905 1163591.699 1827306.814 1554996.938 1280551.281 1304194.708 1119071.381 1281625.486 996785.5576 1458839.146 791662.9631 779638.0306 762057.6827 526602.8453 588307.7729 740106.1507 919177.9026 756284.5875 567436.9608 58927.10207 89525.37016 71628.69908 82503.26655 64549.85172 77013.99769 deoxyguanosine 51799.52225 44698.69826 47779.90231 55549.25474 61062.17172 54721.21575 41115.09242 47033.31808 39379.10732 64719.76955 44096.67132 43262.16142 74267.61584 80380.75261 64773.02981 81319.94141 116168.3991 101477.493 64046.62383 92967.07318 99957.82703 45346.00916 54730.13186 30496.48955 173834.5224 194053.9266 153873.4241 232260.5353 190724.0643 210261.2169 Dihydroxy-3-methylvalerate 334823.2248 441318.1735 489459.0576 469735.7626 458059.6709 456347.7346 356389.6385 398378.6951 406174.6237 390793.1674 412288.9963 381510.6924 422995.0645 398845.6417 453710.8225 445321.9118 503152.6278 451585.2834 558592.5634 536016.5335 708309.8723 593728.6871 584306.1297 563062.9776 805183.1088 744038.7098 679224.1265 708921.7347 635644.6117 687986.0611 D-Mannitol 256047.7865 124330.8555 135168.6595 145458.7691 166493.9443 146433.927 106215.83 100250.8863 105653.1285 94472.72154 44366.02237 52392.35226 187017.3048 137497.1562 75637.66023 44527.54649 39151.97156 40733.10942 46496.4816 55478.48944 51713.91112 41137.20448 43584.64805 30008.53286 214609.843 655325.2848 1740086.521 165809.6121 246187.0666 320044.0036 erythro-4-Hydroxyglutamate 19447.29781 14762.06748 20118.61585 27075.88398 27663.01111 32263.81229 16551.73186 18321.17171 13980.39556 31533.36121 17190.98665 18367.69791 25600.18533 20773.67974 17161.54363 25078.03308 37407.47393 45938.32584 37829.45777 63689.86221 56391.40758 13685.82348 18043.55343 8809.918697 83128.85226 97099.89801 116057.8677 130619.372 108074.6782 114134.0559 Galactitol 255273.9266 124150.1171 134344.4563 144457.1961 165716.7394 146156.9644 105757.3263 99652.03783 104817.6584 93594.11084 44366.02237 52072.50993 186658.6323 136878.9359 74796.14382 44337.84164 39151.97156 40216.61236 45837.55068 55235.70176 50711.96859 40907.75395 43118.69115 30008.53286 214609.843 654681.4108 1739896.792 165809.6121 245914.1326 319470.7834 Galactonate 35544.89169 32590.12245 19658.5984 39391.77102 49360.80979 39069.85642 42374.34746 55195.81266 84530.60362 28337.60411 73157.35165 64752.11107 26997.63469 19992.76959 27699.10777 30633.25511 29077.2961 30091.38331 66448.92498 39228.67775 39441.35406 108057.1244 118728.8505 230607.9968 30132.37329 35643.36748 48315.62913 25691.34275 31385.35899 31552.14674 Glucono-1,5-lactone 6-phosphate 154985.581 158843.9484 182787.6214 120286.2134 100798.2564 90847.66239 94645.00327 87299.63451 81531.8936 48386.4333 40809.81893 43872.98559 73815.49983 53284.89981 87688.50223 135235.6713 127041.3316 120069.6883 154377.6817 139039.4036 198892.5564 162067.3723 177614.7808 145515.65 418475.0339 348011.3985 242274.5373 353484.1358 310951.8592 296555.8073 Glutamic acid 57602378.86 74682493.19 57736035.13 69068169.54 70254792.63 65831374.7 83924055.23 97620952.26 106336726 72578929.3 101588747 97734958.43 63575089.56 50536037.55 65808745.02 54813179.4 52436095.65 50232867.56 91051485.49 68666034.15 76413595.45 111212718 106025365.7 120316649.2 71795990.17 58906434.41 53332527.56 48609716.96 46673354.77 47649613.66 glutamine 149371.3311 113958.1426 107246.1962 269690.7057 291900.4837 307829.8247 710269.4293 741076.9011 796947.2755 328402.8669 350336.5852 284696.9104 228433.8468 300664.2257 283543.8398 276388.913 261076.0056 269186.4647 303970.4471 291209.6316 335712.6792 499169.181 444465.5082 413515.1958 348336.6328 396016.8556 394586.9554 328086.2703 297811.5526 323699.3305 Glutamylcysteine 14404.57621 14550.29148 15138.82179 49609.87952 44797.87334 49499.4014 71243.72606 46330.27914 43521.75001 45098.31692 40659.91341 49786.50399 50975.43479 55845.38366 52200.48517 39541.37706 38531.21245 28266.0412 61531.89074 49267.49262 52029.47542 57116.37683 40894.82888 55852.01298 110937.4335 98626.70312 87592.19284 100090.9004 127228.2532 141920.4692 Glycerate 57064.27237 48302.79128 49505.3663 134007.194 142128.9383 110524.613 243051.6046 298210.7819 295687.4722 113754.1245 134290.0975 144817.1089 95560.97775 63422.32308 44928.07721 54499.58697 47015.65585 62113.08564 204702.5371 276264.8167 190608.1518 454705.8227 359241.2949 340602.6407 53021.87731 71582.90965 65435.64021 38976.54122 45539.0539 61452.13224 Glycine 437849.5896 357965.462 301613.5634 809752.8956 797269.8775 776761.5025 1045363.99 1187031.575 1215740.435 394786.8012 392878.6173 386306.3687 353651.7712 394465.8989 304988.1772 276449.6167 295676.8406 291241.7496 567649.6103 535366.8343 502808.3199 591936.5764 534528.17 589333.9616 292158.6331 310099.1798 386011.2462 231434.8358 188504.9498 222570.0602 GMP 322125.1828 344261.044 350240.1793 213536.3393 200855.1033 209354.719 230790.5786 240157.9156 225546.6087 386752.8552 409484.874 402726.7158 361754.5106 414032.6729 364090.5395 572475.7378 625670.5357 614859.1144 257794.0261 243849.5909 256425.1594 265221.7776 266975.7174 255732.7266 546665.2848 488371.5212 415746.1523 429945.6128 366916.4905 398511.0754 Guanosine diphosphate (GDP) 351949.5404 596660.4516 489497.7129 339587.4595 327001.7688 349441.1319 441660.8582 219222.2341 270026.1596 339451.8803 478627.7285 474541.3566 368836.562 289079.1261 412792.0875 459469.6087 416475.1497 434845.1609 478174.7683 339706.4972 378784.3179 578071.9118 561515.9027 717000.8305 453298.4973 331188.5316 238591.2246 318219.5888 350290.0117 321222.3 Hexose 278198.9567 255494.9984 233722.7305 718082.7606 768027.5152 717982.3491 855596.4995 1057018.018 1237307.589 334012.3666 538107.5689 496576.0155 303037.7292 366778.3554 304864.5423 453018.8128 447705.6022 417317.7744 949490.5923 780497.0026 717849.52 1450824.919 1535474.567 2310918.453 249137.3554 281901.5195 380551.6283 239862.8584 216503.0078 254382.0373 Hexose diphosphate 405403.0845 592072.7222 377870.6383 201481.5122 183374.5717 185504.652 195055.1584 195684.5875 198801.3649 89226.3214 111709.717 107064.8376 100469.2269 76052.33453 63737.26139 94462.1835 89082.77673 87868.75451 147986.6238 126135.648 133725.3264 145588.1001 153153.6584 139805.5197 114795.1646 102218.5362 123968.8492 70417.4901 85504.90625 113286.3063 Hexose phosphates 1155541.156 598125.0349 1197925.094 904543.0246 816381.9258 850402.1289 894010.2149 766745.0774 591364.3133 752841.3723 303852.6059 352521.993 809653.1465 919067.4917 703094.9638 891758.472 923684.2555 883877.6443 521950.1643 855563.63 846638.5839 256997.9888 287542.7447 129721.2661 1373857.403 1553336.936 1845422.015 2131723.537 1907932.628 1901329.656 Homocitrate 49538.20496 41178.49871 36880.0699 68185.47194 75467.49487 70657.53267 81968.38447 92319.95496 109655.8276 84171.85153 116756.4996 113426.1715 97762.80386 105519.0097 101150.2601 88926.6835 90602.29043 85903.86799 192498.1657 165220.066 159402.2944 261959.4093 246386.887 314757.3577 40028.13688 44065.29201 47502.24882 31257.37503 33570.67224 39622.73787 Homocysteine 13125.48426 8680.646694 7097.506406 11887.71064 9711.607998 11115.96662 8947.035324 12878.99266 8560.842303 17083.02121 18436.33063 19440.80943 11728.5147 13718.85775 7703.246298 18720.2435 16151.9421 17124.65035 17681.15084 15897.56104 10432.19531 13129.65197 11947.00772 14025.16679 900.196418 1 992.0493062 1 1 1 Homovanillate 3690.593286 3661.899827 4413.942257 37524.58839 40563.70201 38117.73864 105258.7587 130039.267 145993.7179 43548.2633 47220.62923 45361.87902 33424.56284 35116.42576 31336.27262 6895.365162 5624.685042 10882.05844 202810.5539 162819.3436 182875.7861 245315.6526 224473.2242 260083.4283 537296.535 555719.4512 670881.59 613994.1008 644529.0346 730152.282 Homovanillin 6970.287298 7454.842794 5877.294891 7995.546436 10161.42845 9010.665938 5796.467085 8680.812372 8953.571608 12645.8979 13265.85252 12467.00667 14640.30485 15395.3489 13477.62319 12613.63364 14220.41534 12813.66832 9714.293161 9432.284626 7087.60132 9164.479564 10659.4455 9254.425911 28078.413 30640.34532 28260.13554 31470.86436 32385.80231 32862.98915 Inosine-5`-monophosphate 4472.217472 8565.097115 6468.846667 26600.51281 21649.46122 14813.00978 64324.0902 60049.89601 59019.83872 2981.169602 4921.902437 2742.041479 1130.422513 11320.11209 6493.877161 4246.927024 8544.594797 14222.99267 10173.29063 3843.687966 5384.076315 13176.82459 16098.86504 2809.882692 249210.6812 511576.289 1141935.6 1460278.449 1106770.906 987519.7039 Isopropylmalate 33105.1053 34748.91375 36263.26497 27518.9679 33396.51509 27512.40707 27810.55438 33512.89346 40735.22162 27117.42625 30442.87564 25404.27318 22998.12806 19789.73892 27470.88274 44408.57603 42254.93722 34778.05442 47348.32502 42038.03405 60869.88072 38397.5913 38672.87061 39942.60771 44145.53331 40190.24217 34385.12696 35465.60728 32040.16621 36438.50718 lactate 539161.4479 1101447.796 1151171.484 2223512.937 2206870.352 2441304.273 2384362.678 1419740.312 320735.487 1012210.33 1666799.077 1743775.963 257526.0838 460463.1654 538035.1928 323859.2241 208012.516 155116.1596 252438.371 25414.07985 172282.8026 208448.8988 5315.46798 10560.43948 138945.2177 168222.1495 1584524.451 152411.8421 280897.2347 98324.57853 L-Ascorbic acid 635.0772964 1 2446.70513 7627.383217 3325.686533 6126.062648 5603.664623 1 3169.383261 13932.98898 13687.06382 14094.3978 13350.56926 13499.03224 15368.85361 1 5914.967159 2301.458103 2871.831741 9871.739473 8016.077679 7173.073307 11815.47312 6663.856709 1 5006.797052 4608.94241 1 4038.409011 6330.8241 malate 72190.03691 199486.3955 203501.8139 238811.9402 208909.2086 225318.0892 213384.9021 189845.7912 232990.4726 151868.4793 204109.5507 213690.9214 183952.8609 149052.3908 256827.198 190352.078 101192.8616 191507.2428 243890.3925 251301.3097 278292.5968 346720.5517 353473.4511 396612.7916 532207.5706 293919.2511 232885.1739 386767.9421 321772.6737 295037.2423 Methylcitrate 49672.37939 41363.71698 37330.39152 68185.47194 75467.49487 71000.00708 82700.39084 92825.47042 109655.8276 84171.85153 117284.4421 113426.1715 98320.08162 106086.912 101150.2601 89353.39109 90909.48886 85903.86799 193023.465 166237.2041 159834.0693 263787.0871 247507.0736 317301.3341 40028.13688 44065.29201 47502.24882 31257.37503 33570.67224 39622.73787 methylmalate 80412.26513 80831.93525 80813.27302 169050.6533 184418.6638 175139.7103 143187.5154 161396.7373 185971.9645 153274.6742 194260.8856 177420.4395 141389.3517 63444.37082 134139.8865 217959.4733 216838.9411 240815.9694 216842.937 221180.0721 216728.8461 221642.4291 198180.556 272093.8678 165604.8437 203103.1177 193660.6408 190449.4553 193654.9959 213921.1725 methylmaleate 64952.7793 119711.1335 137616.8316 67065.20124 62058.15904 66085.20563 40456.09865 51916.63809 45338.36178 54008.20102 55758.72024 88634.06367 46893.79699 36398.91793 47833.14901 49147.66424 47522.44972 45611.01688 52681.88313 47051.78408 56710.53813 70541.49405 56495.99485 76554.45422 163503.9159 140304.2738 90316.54265 144763.6481 109965.3439 102243.4177 N-acetyl-2,4-diaminobutanoate 1064319.374 951478.8194 1179831.487 1120095.663 1141562.295 1073868.907 1160252.702 1822828.557 1551976.889 1276335.14 1303288.694 1116682.018 1276926.778 992051.8789 1454169.349 789081.7 776588.0497 760563.6592 525183.595 584997.0761 738607.5467 909257.2085 755932.9379 267487.9712 56012.07211 85468.31257 69278.01601 79119.90535 63945.02628 72548.98326 Pantoate 341265.8302 448589.6958 499214.7277 473753.0183 463982.4008 462471.1936 361841.0341 407791.555 412050.6943 397158.7037 420364.9967 387848.74 434120.8439 408308.2285 461716.9427 451725.699 514249.8433 456916.6142 567122.6835 544599.5227 719990.5783 602081.2029 596423.8392 570957.6568 817044.5509 752339.6208 687853.1329 722660.5026 647565.4413 699026.7889 Phenylpyruvate 6691.631478 4967.095419 5186.460792 34490.10268 40708.53739 35352.35137 105997.9798 128304.0997 143191.8379 43862.38794 46487.98238 44396.15529 30552.84664 42408.75456 36014.83725 11740.17358 11650.51924 7888.922061 200721.4286 169693.4085 180592.3916 245453.829 228537.6343 265955.4394 536321.0178 560144.4882 669583.6571 652779.2942 660680.174 754186.4862 phophoenolpyruvate 225346.246 403715.2746 358863.6507 284868.8068 250070.4265 292875.2628 179522.9276 243555.9301 274211.3775 270568.9574 486975.6335 458944.142 283673.3588 180370.8328 367727.3643 224869.8102 223542.9882 214365.1572 426782.8214 309498.2301 433881.0851 805716.6011 722605.8604 866492.8945 49032.78268 48738.37793 31526.98038 28712.92323 34078.86543 39337.51331 Phosphoribosyl-AMP 125776.3792 139561.0061 138896.4165 116935.0515 111692.8997 114997.7616 117887.8247 125805.8338 124767.7169 127973.446 132553.3452 121159.0798 143685.2233 137957.2306 121585.9319 118945.4523 119497.0946 126767.9313 114147.5213 116154.8181 129382.4731 188600.5963 158693.1849 137932.2261 84167.94276 88146.39287 86222.63873 84395.95341 73125.15746 76028.52503 Propionyladenylate 83544.25469 81804.11726 83777.6584 127528.201 127515.862 128178.0028 136473.5827 152589.3088 145083.9539 348425.8061 335888.9846 331857.3671 343037.4718 393722.4675 355145.8069 186174.7959 206347.1597 202405.088 171139.7071 182390.9911 192642.3876 203737.3176 192669.0963 190287.2743 1036514.127 1057350.955 1105872.03 886732.2007 781340.1878 839069.3818 Pyruvate 44447.48925 74633.24689 133756.9067 98609.90591 91261.33361 123831.1191 104534.5838 52681.95762 17981.30827 26615.07053 96779.29677 47456.65362 17262.83364 9717.259898 21086.76217 13061.28264 4854.337742 19868.02017 9828.243911 24474.35295 10548.15923 31060.73438 6987.55355 21686.34621 12262.51748 8283.630109 15398.13957 20374.52421 8907.692796 16647.34767 Sedoheptulose 7-phosphate 195103.69 126236.5357 232056.4012 172467.0678 167084.2078 178952.4534 176899.3795 159108.5281 130504.2912 285232.8427 136531.3322 148351.0548 342339.7104 486930.2118 344843.2037 260817.8276 302910.3124 288071.4419 99418.45297 205993.069 168040.9092 30707.54296 47149.10249 4587.608552 650544.3423 672449.7772 733036.2463 798196.5046 808377.1125 796229.5962 succinate 7552907.697 6978911.281 6188110.069 10340539.13 8770862.093 10181530.09 9927824.133 12321452.53 11767081.7 11157969.2 12732506.78 12448628.98 12534847.85 8629246.437 6145543.168 5072207.685 2538903.284 8407723.927 14325684.82 14372007.77 12839212.4 12629591.61 12938051.77 15139060.27 4570156.512 3262947.565 5115816.256 2897236.573 4439638.817 6750734.061 succinate semialdehyde 62397.27389 87017.01013 92615.29824 110386.4412 95832.65037 106492.7251 79038.41591 77530.56247 86524.28036 123801.3499 126560.6655 117333.2294 46478.48327 79416.5665 24397.24229 52342.06284 20470.54608 34999.72949 92780.74954 130602.6516 133989.6878 63103.06827 84315.13907 103304.8832 43239.87844 22256.22474 48124.77908 40918.40488 39909.46832 71333.83874 UDP 1256051.779 1982300.283 1924256.312 1812998.719 1749343.27 1871537.296 2469144.91 1668620.504 1658130.382 1853777.441 1763339.459 1770599.167 1948199.814 1483681.231 2133993.8 1642327.058 1646548.418 1655722.201 1849952.738 1451492.744 1688611.573 2325141.712 2189831.273 2266889.621 1943205.718 1571127.21 1116110.069 1284850.624 1236643.392 1170455.655 UDP-acetylmuramate (UDP-MurNAc) 1078884.62 923541.1287 1008719.115 1315134.14 1349407.336 1335486.692 1339749.557 1224834.072 1250693.573 819523.998 647070.5577 686498.6889 799709.9612 601692.8576 753657.0546 1122151.776 936259.1691 879055.3381 1705123.539 1667372.2 1726500.625 1641102.821 1614634.404 1444353.141 527476.7854 574578.4738 588416.8003 612346.2922 645597.7712 689585.2355 UDPGlcNAc 1145115.944 974342.7454 838164.0962 1624194.81 1573688.513 1610958.662 2573590.193 2385334.567 2432509.524 214127.3707 130619.8057 140970.7899 182994.3325 103243.2715 166511.8068 674053.6496 450112.0358 416449.8586 1051887.571 964070.2934 1289683.248 1266688.8 1224701.355 1009165.489 954976.3822 875977.1994 683325.2201 1914820.949 1780277.356 1674533.701 UDP-hexose 153452.6042 170312.2806 170697.1662 228143.8131 197857.7122 193093.687 327203.4034 362576.97 355608.2167 114251.4205 133933.5789 104025.1859 116204.6744 139272.172 153272.8248 115231.7351 160858.2146 107209.4799 318920.3303 301640.6634 331122.6773 259206.9884 506813.3279 205359.9644 267535.1193 265280.4414 271630.8281 402879.1196 315634.5415 319012.396 UMP 17548876.8 17806506.2 18798354.78 14482032.64 14153826.39 13937635.58 19564225.85 20456130.29 20004155.84 17897916.01 18363218.01 17668529.76 16933231.09 18953038.68 17562817.58 16403739.83 17043966.73 16489995.5 15868841.58 15230468.19 18145757.35 15618559.9 15980563.41 11167568.73 27411086.72 25132431.34 26058145.78 21732433.96 18723793.59 20831422.06 Xanthine 48879.08668 18065.99367 20965.33165 55776.30121 55033.24553 55678.18451 66950.94011 85046.05827 85935.05865 246333.6708 223755.0807 225244.3164 245624.9092 317903.0386 192959.3374 98597.28771 111573.1809 104137.0408 85684.07111 89113.60781 64331.53683 94587.66546 94677.23198 96291.00546 361620.2506 377755.4862 498878.77 278873.6155 233422.4728 309737.9421 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z Retention time 2.3-Dihydrozy-2-methylpentanoate 148.074 1.09 2`-Doxy-Guanosine 267.099 2.57 2-deoxyadenosine 251.102 10.77 2-Deoxy-D-Ribose 134.058 1.12 2-Oxoisocaproate 130.066 0.96 2-Oxoisovalerate 116.047 0.99 3-Deoxy-arabino-heptulonate 7-phosphate 288.024 2.06 3-Methyl-2-oxopentanoate 130.066 0.96 4-Acetylaminobutanal 129.078 11.23 5-Oxo-proline 129.046 1.39 Acetolactate 132.043 1.03 Adenosine 267.099 2.57 Adenosine diphosphate (ADP) 427.03 13.65 Adenosine monophosphate (AMP) 347.063 7.64 AICAR 338.07 4.91 Alanine 89.049 4.63 Alpha-Ketoglutaric acid 146.025 1.05 Arabinose 150.053 1.46 asparagine 132.053 7.11 Aspartate 4-semialdehyde 117.044 1.37 Cis-aconitate 174.016 0.9 Citric acid 192.03 1.08 Cytidine diphosphate (CDP) 403.021 13.43 Cytidine monophosphate (CMP) 323.051 8.36 D-ala-D-ala 160.085 4.86 deoxyguanosine 267.099 2.57 Dihydroxy-3-methylvalerate 148.074 1.09 D-Mannitol 182.082 2.74 erythro-4-Hydroxyglutamate 163.049 2.34 Galactitol 182.082 2.74 Galactonate 196.059 1.69 Glucono-1,5-lactone 6-phosphate 258.014 9.53 Glutamic acid 147.055 4.79 glutamine 146.069 7.47 Glutamylcysteine 250.069 1.43 Glycerate 106.027 1.25 Glycine 75.032 5.83 GMP 407.014 8.37 Guanosine diphosphate (GDP) 443.026 13.09 Hexose 180.066 1.68 Hexose diphosphate 340.005 2.43 Hexose phosphates 260.031 4.52 Homocitrate 206.045 1.06 Homocysteine 135.039 10.96 Homovanillate 182.061 1.05 Homovanillin 166.063 1 Inosine-5`-monophosphate 348.03 4.58 Isopropylmalate 176.069 1.05 lactate 90.035 1.12 L-Ascorbic acid 176.03 1.05 malate 134.023 1.09 Methylcitrate 206.045 1.06 methylmalate 148.04 1.08 methylmaleate 130.029 1.08 N-acetyl-2,4-diaminobutanoate 160.085 4.86 Pantoate 148.075 1.09 Phenylpyruvate 164.049 1.05 phophoenolpyruvate 167.986 1.7 Phosphoribosyl-AMP 559.068 11.77 Propionyladenylate 403.089 2.08 Pyruvate 88.019 1.08 Sedoheptulose 7-phosphate 290.041 4.57 succinate 118.03 1.06 succinate semialdehyde 102.033 1.05 UDP 404.006 12.62 UDP-acetylmuramate (UDP-MurNAc) 679.099 9.75 UDPGlcNAc 607.08 10.51 UDP-hexose 566.044 10.44 UMP 324.038 2.87 Xanthine 152.035 1.59 METABOLITES_END #END