#METABOLOMICS WORKBENCH Vijay_20230828_113124 DATATRACK_ID:4262 STUDY_ID:ST002840 ANALYSIS_ID:AN004647 PROJECT_ID:PR001779 VERSION 1 CREATED_ON August 30, 2023, 10:04 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 1 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 - WTa_UT_Lys1 Genotype:WTCU1065_untreated Treatment=Control; RAW_FILE_NAME=WTa_UT_Lys1 SUBJECT_SAMPLE_FACTORS - WTb_UT_Lys1 Genotype:WTCU1065_untreated Treatment=Control; RAW_FILE_NAME=WTb_UT_Lys1 SUBJECT_SAMPLE_FACTORS - WTc_UT_Lys1 Genotype:WTCU1065_untreated Treatment=Control; RAW_FILE_NAME=WTc_UT_Lys1 SUBJECT_SAMPLE_FACTORS - Sa_UT_Lys1 Genotype:sodA_untreated Treatment=Control; RAW_FILE_NAME=Sa_UT_Lys1 SUBJECT_SAMPLE_FACTORS - Sb_UT_Lys1 Genotype:sodA_untreated Treatment=Control; RAW_FILE_NAME=Sb_UT_Lys1 SUBJECT_SAMPLE_FACTORS - Sc_UT_Lys1 Genotype:sodA_untreated Treatment=Control; RAW_FILE_NAME=Sc_UT_Lys1 SUBJECT_SAMPLE_FACTORS - Ya_UT_Lys1 Genotype:yqgC_untreated Treatment=Control; RAW_FILE_NAME=Ya_UT_Lys1 SUBJECT_SAMPLE_FACTORS - Yb_UT_Lys1 Genotype:yqgC_untreated Treatment=Control; RAW_FILE_NAME=Yb_UT_Lys1 SUBJECT_SAMPLE_FACTORS - Yc_UT_Lys1 Genotype:yqgC_untreated Treatment=Control; RAW_FILE_NAME=Yc_UT_Lys1 SUBJECT_SAMPLE_FACTORS - YSa_UT_Lys1 Genotype:yqgC-sodA_untreated Treatment=Control; RAW_FILE_NAME=YSa_UT_Lys1 SUBJECT_SAMPLE_FACTORS - YSb_UT_Lys1 Genotype:yqgC-sodA_untreated Treatment=Control; RAW_FILE_NAME=YSb_UT_Lys1 SUBJECT_SAMPLE_FACTORS - YSc_UT_Lys1 Genotype:yqgC-sodA_untreated Treatment=Control; RAW_FILE_NAME=YSc_UT_Lys1 SUBJECT_SAMPLE_FACTORS - PSa_UT_Lys1 Genotype:mnePmneS_untreated Treatment=Control; RAW_FILE_NAME=PSa_UT_Lys1 SUBJECT_SAMPLE_FACTORS - PSb_UT_Lys1 Genotype:mnePmneS_untreated Treatment=Control; RAW_FILE_NAME=PSb_UT_Lys1 SUBJECT_SAMPLE_FACTORS - PSc_UT_Lys1 Genotype:mnePmneS_untreated Treatment=Control; RAW_FILE_NAME=PSc_UT_Lys1 SUBJECT_SAMPLE_FACTORS - WTa_Mn_Lys1 Genotype:WTCU1065_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=WTa_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - WTb_Mn_Lys1 Genotype:WTCU1065_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=WTb_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - WTc_Mn_Lys1 Genotype:WTCU1065_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=WTc_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - Sa_Mn_Lys1 Genotype:sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Sa_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - Sb_Mn_Lys1 Genotype:sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Sb_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - Sc_Mn_Lys1 Genotype:sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Sc_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - Ya_Mn_Lys1 Genotype:yqgC_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Ya_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - Yb_Mn_Lys1 Genotype:yqgC_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Yb_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - Yc_Mn_Lys1 Genotype:yqgC_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=Yc_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - YSa_Mn_Lys1 Genotype:yqgC-sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=YSa_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - YSb_Mn_Lys1 Genotype:yqgC-sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=YSb_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - YSc_Mn_Lys1 Genotype:yqgC-sodA_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=YSc_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - PSa_Mn_Lys1 Genotype:mnePmneS_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=PSa_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - PSb_Mn_Lys1 Genotype:mnePmneS_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=PSb_Mn_Lys1 SUBJECT_SAMPLE_FACTORS - PSc_Mn_Lys1 Genotype:mnePmneS_Mn_treated Treatment=Mn Treated; RAW_FILE_NAME=PSc_Mn_Lys1 #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 WTa_UT_Lys1 WTb_UT_Lys1 WTc_UT_Lys1 Sa_UT_Lys1 Sb_UT_Lys1 Sc_UT_Lys1 Ya_UT_Lys1 Yb_UT_Lys1 Yc_UT_Lys1 YSa_UT_Lys1 YSb_UT_Lys1 YSc_UT_Lys1 PSa_UT_Lys1 PSb_UT_Lys1 PSc_UT_Lys1 WTa_Mn_Lys1 WTb_Mn_Lys1 WTc_Mn_Lys1 Sa_Mn_Lys1 Sb_Mn_Lys1 Sc_Mn_Lys1 Ya_Mn_Lys1 Yb_Mn_Lys1 Yc_Mn_Lys1 YSa_Mn_Lys1 YSb_Mn_Lys1 YSc_Mn_Lys1 PSa_Mn_Lys1 PSb_Mn_Lys1 PSc_Mn_Lys1 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 270522.2939 308821.1569 309007.3579 471390.0433 452941.0499 458802.1958 306033.6441 433642.3672 421221.3549 509846.1614 533496.3441 481228.8781 516961.4703 509834.9261 519620.0268 385289.4063 573374.0902 403047.5994 517295.4772 706935.7478 581419.7471 499730.0129 446093.532 494462.2364 809077.2824 822993.2421 835903.3945 527429.5199 711916.151 739104.0821 2`-Doxy-Guanosine 54404.47619 52108.85195 47943.19042 53645.12171 48284.57853 51246.56248 70111.14685 54289.62951 50964.23045 72445.83867 63302.38123 34780.30154 47049.23086 50958.10485 63307.0547 117475.6233 84688.99554 90378.39863 59513.04339 51793.31187 35456.43472 57559.3173 43358.30106 37782.00217 142674.9396 155156.5519 154788.0217 210184.0489 166268.6812 194151.2304 2-deoxyadenosine 76188.00912 60533.52972 71713.19002 121841.0404 139782.7361 136772.9881 152220.5132 159691.11 151968.8912 128492.5348 137181.4694 149207.081 163956.8545 199061.3476 181356.6821 162299.4593 110608.1565 132212.6945 160378.3895 162958.8452 170002.3432 168514.6503 190092.2849 212996.2406 74010.06219 71031.67657 78352.7661 59180.56557 70965.2034 74935.21382 2-Deoxy-D-Ribose 75745.67444 60424.04817 62623.66081 130274.3297 135860.8161 137379.8431 138365.8503 142568.5932 152726.0292 126061.9978 135659.5844 138419.8564 148076.5359 175912.4574 163130.2404 143584.6154 120149.8751 97334.64499 275666.5004 277227.5625 281012.3882 228042.1019 230852.7439 281100.8446 123508.969 118783.2897 127755.2092 105176.0519 134659.5817 146587.2106 2-Oxoisocaproate 381183.8301 484001.73 506924.3342 546042.942 697585.87 648678.3627 829112.2681 879430.481 859741.3229 768312.9008 763945.5284 1072331.296 718618.286 898630.5336 822354.6535 560594.3339 553606.7536 550481.1235 736965.4882 691810.0769 629989.0385 831499.266 990475.9823 1078319.298 86153.23582 101577.0494 138217.4652 84172.83675 79190.70712 88218.10676 2-Oxoisovalerate 102804.9504 123847.712 134047.9865 143752.896 172343.7915 172483.8757 183841.8753 200564.5104 201719.8602 210783.3306 213503.7827 261156.8977 196955.3833 213951.3755 220077.4588 180200.8083 169557.8641 168826.2056 241145.2957 231336.13 201630.574 243213.8618 266463.0051 279225.3652 31945.74361 40644.49441 57709.69503 32718.82757 38705.95692 47411.4996 3-Deoxy-arabino-heptulonate 7-phosphate 176761.866 177418.2406 166257.0311 127452.8411 118169.3479 107733.3297 71617.70508 98977.89073 90190.52177 389799.1104 433526.2664 367281.6038 491178.3436 297738.3333 495803.8802 464473.868 403662.6771 413908.179 144870.7143 135880.2741 184038.1238 128606.4994 111783.253 116972.9466 119028.3458 116971.8116 91664.15106 118192.8399 93381.47773 83939.09547 3-Methyl-2-oxopentanoate 375338.5928 476790.8563 499451.0068 543446.3513 683264.8124 645766.313 813006.0678 875260.649 855648.2225 758960.7155 740713.0553 1050404.745 714984.8113 871886.139 799188.8129 551485.6785 539762.1348 541742.3504 733533.415 688076.6622 627152.9063 820910.9535 962794.1147 1054995.035 86153.23582 101577.0494 138217.4652 84172.83675 79190.70712 88218.10676 4-Acetylaminobutanal 4268.414979 3149.305471 4299.780062 13991.53167 12692.03369 11262.14334 10302.26517 10127.55569 10315.88948 7018.000554 10146.09348 12704.00167 7692.602574 9685.458582 6491.473099 5493.693763 10017.22049 5820.211186 16921.93436 17453.71064 13432.00444 10804.23959 14299.96815 16417.75932 11019.05575 8893.293267 11843.39907 7104.949222 6660.15587 8353.459126 5-Oxo-proline 1838689.569 1443601.28 1788745.27 3136195.696 3285184.732 2930317.558 4900591.825 4485776.661 4127132.287 3888275.221 4318990.935 4189136.582 4897172.727 5533445.028 5148485.514 4763751.841 3011301.519 4061318.461 5528129.689 5231905.775 6213199.178 6490217.448 6847721.528 6749672.2 6812173.335 7218073.666 8582597.046 6362799.345 8861850.208 8271069.707 Acetolactate 21855.00827 23520.89079 23301.81717 30162.95338 29564.64084 29558.70637 28454.54256 33167.32857 36649.5856 16157.65699 24980.16881 27372.34805 22682.03645 22585.32221 24215.42398 28660.40062 25358.71089 25037.43194 28544.59744 28766.73227 31244.72157 40528.05219 28265.91613 27645.61426 22537.31656 21559.64204 25024.16281 10684.87292 12983.77148 14583.01202 Adenosine 55685.95564 53176.22093 48988.9926 55879.48413 49186.10424 52493.71396 71798.19457 55804.99636 53521.82028 74837.577 65612.54303 35740.03152 48425.28358 52976.00275 64508.31038 120825.0861 86237.57661 93139.01119 60461.61912 53182.00398 36194.18431 58663.16862 44661.81372 38719.81403 147640.3433 160658.4536 159988.2599 216222.2004 206090.9379 227474.6783 Adenosine diphosphate (ADP) 1644355.324 1892682.159 2107048.994 2698506.566 2838726.282 2696408.726 2271165.587 2821321.107 2817954.468 2057274.251 2084905.179 2719034.461 2311248.783 2531019.543 2203663.2 1985736.865 2638722.046 1991056.08 3292162.253 3984416.242 3757046.157 3102304.206 3933725.758 4633789.904 1415482.557 1270466.863 1271298.461 931264.4344 389171.1018 484314.7016 Adenosine monophosphate (AMP) 1925434.437 1886241.393 1934465.884 2260889.2 2343124.763 2312909.117 2799318.07 2535662.99 2533508.16 1940001.416 2030268.033 2257323.644 1852492.984 2676316.018 2206579.709 2355551.918 2455724.655 2252455.765 2832714.006 2518752.225 2299945.358 2116117.933 2845494.904 3473216.796 2804490.39 3204730.813 2948048.298 2440867.675 2751613.575 3033287.197 AICAR 462773.9617 479128.3743 584178.2027 868566.305 855468.3794 713743.5264 393014.1606 864087.8085 778846.9147 1006429.283 1115632.321 1499860.279 1134166.163 1133968.201 929113.8844 650443.4766 895412.0674 444029.7973 1241893.925 1494600.181 1750687.607 1283009.715 1441042.42 1670433.195 346654.7772 244634.6951 284692.5313 249123.4917 880106.7121 974426.626 Alanine 920018.867 969952.3166 843344.2456 1231219.565 1326921.652 1310047.657 1211526.194 1247113.847 1270336.955 1006759.866 1026732.325 1025403.464 862729.8953 891318.4924 915931.0837 1099820.918 976148.702 1076233.586 945602.339 1009966.468 812030.7466 1148136.417 966731.8123 835292.2191 276708.3806 221667.898 213226.218 211277.5218 213466.8593 220704.9014 Alpha-Ketoglutaric acid 87739.8506 132718.2498 120613.4758 152652.9922 152685.9471 171281.1685 101044.4687 148695.6438 142113.776 112842.1937 94146.72205 92363.8812 128282.4728 97298.30969 137938.3835 145143.4564 163990.6659 123680.5921 140538.4573 165289.9191 160411.4011 164310.8833 121056.9622 100325.9092 178521.0695 214820.6198 167653.1296 272144.1394 318689.725 264489.9133 Arabinose 20189.93814 14691.67486 14666.46143 65520.2577 80353.70525 83146.58993 87150.5959 88270.8671 92102.82191 66044.40316 52745.01978 64984.91466 45254.96501 81449.99513 58353.71564 58725.97262 43748.1463 37919.49883 94893.34771 90064.07002 91701.30418 99845.55701 86204.30422 89045.50445 15698.55211 16113.0799 17899.94753 16933.15988 18272.14696 20987.87739 asparagine 65366.50339 60413.88096 63447.86142 66671.68643 80574.57406 83010.97336 127518.7706 118651.147 123970.8069 83828.4116 64528.27901 63985.20722 66882.89679 87233.92055 77387.01412 134025.4686 85957.83633 103342.6921 87254.69757 68177.17683 66986.22594 128773.1055 121692.1371 112294.9663 2954.518916 2521.377877 2189.993106 2336.851229 1278.000282 2034.492275 Aspartate 4-semialdehyde 174560.3913 136914.1474 161087.2767 420774.3188 419279.9153 360141.3033 278734.5723 262683.5313 249066.2596 460438.236 526423.5042 485410.1948 298304.0455 404567.8602 401056.33 254134.9122 166404.055 171619.6925 201601.5376 260518.653 258939.0925 146701.3592 110851.7637 123677.089 74844.30789 80273.44547 68839.88058 72052.92075 85908.89877 59921.46396 Cis-aconitate 52475.94368 71771.48762 60724.03883 36265.54245 26910.68634 30738.92475 29164.75634 39860.43729 37922.56609 33608.37044 38334.16059 34374.35436 28478.40852 24841.49566 29234.07895 48207.83011 53273.14754 45087.38925 23333.50478 24535.03956 26183.88401 33345.67551 26460.61137 28075.3821 298231.0809 439051.4701 220654.7149 1251088.181 1906396.854 1909674.087 Citric acid 5297817.418 6298503.659 7025318.922 3994060.844 2753949.226 3406490.418 2198397.904 3991662.019 3522836.746 1693081.605 1875348.96 1837098.398 1595352.733 1185365.781 1498619.451 3422888.005 4567094.821 4096208.291 1193314.774 1604429.457 2113922.397 3457456.923 2527979.392 2218215.059 4335913.181 7098360.687 3986061.947 20601195.88 36913881.93 32832409.94 Cytidine diphosphate (CDP) 324364.0149 392892.9465 472717.5695 337879.1321 433084.7084 433464.9301 319663.9105 439846.2754 454029.445 237258.4833 259626.3009 247636.3977 305497.4045 224456.3735 225619.3068 367334.4072 497319.8552 341197.8811 362325.1508 529148.0045 428835.1012 435715.0651 461249.1111 526527.6924 253522.4647 234557.6683 227171.553 206541.2079 133734.5888 168233.0978 Cytidine monophosphate (CMP) 707485.831 657260.3361 804169.105 428708.3708 455668.6458 507966.601 523577.6527 512911.5287 535387.0943 491777.5802 435182.1702 484560.7254 530610.2542 645244.8808 584107.3566 777481.7916 839580.8339 711808.6098 726786.2022 668133.2515 570129.995 529762.3303 683403.8723 828222.745 1401576.04 1506498.466 1368386.575 1227021.737 1327656.318 1537531.417 D-ala-D-ala 582213.625 681194.8782 1010450.528 989122.4977 794975.5705 650522.2776 786715.7056 908303.5882 899005.9526 842659.7225 1032211.891 1339573.654 969067.2365 826600.4053 628258.436 309340.464 538166.7143 321904.8735 650226.1556 572804.9998 653647.8096 579720.4486 651091.5492 593799.77 94335.98195 101012.2044 95359.59173 81277.87343 84340.17098 88640.32185 deoxyguanosine 54548.89422 52590.08134 48093.9367 54532.32602 48407.59049 51439.35283 70921.2525 54641.25281 51734.82238 73577.99295 63434.06962 34780.30154 47632.65532 50958.10485 63639.08253 118118.2925 85339.29235 91112.46713 59684.46921 52410.65444 35772.078 58091.08902 43751.73187 38101.40922 143646.1219 156234.1621 156091.0212 211130.6887 201683.4385 202460.2899 Dihydroxy-3-methylvalerate 269271.0424 307686.1531 309210.6688 472596.2034 450416.7108 457123.7758 306804.4611 431418.5906 420797.0546 510857.6279 533361.412 479267.0268 515057.0793 508999.3986 518905.9608 386495.2713 571991.8064 401656.0454 515158.5247 703842.5485 577081.9758 499050.694 445851.0068 493556.5221 803562.6669 816534.8407 830459.2959 522192.1905 703426.9574 731327.7777 D-Mannitol 92582.48636 51586.48199 39796.38589 72641.82985 67810.39459 72328.0649 107541.3523 95729.31685 105959.7885 962746.7194 783683.2785 444197.3557 1243925.972 906741.7979 1482695.088 181263.5978 105904.524 142089.1823 54955.77878 45208.78612 40160.73323 41806.69776 37689.21215 33707.41045 1049395.424 1698792.491 625231.6723 1991685.757 1202067.168 373364.2018 erythro-4-Hydroxyglutamate 23712.60966 25003.58509 21499.80853 25147.52024 23169.04686 25826.35742 30443.19506 21443.44748 19316.37425 26377.61962 22437.96556 10782.13048 13803.11688 13627.9127 20623.2577 59190.33113 42265.9787 53150.43677 36066.27765 25109.97473 18741.38023 24613.56115 19749.74026 20804.09711 71101.44466 91303.79661 81067.97888 78489.96039 83512.57335 75011.15293 Galactitol 92394.20738 51418.85255 39644.79782 72258.55147 67228.24084 71977.73618 107096.6162 95232.36547 105562.7109 947511.8236 783318.1398 444197.3557 1238719.258 906651.6937 1482093.18 181052.058 105242.6089 141791.6641 54748.91759 44940.20789 40018.54602 41376.96693 37506.74345 33479.9142 1046021.284 1693201.18 594982.0631 1978724.545 1198238.793 371416.7437 Galactonate 16425.70916 15852.62879 16353.7514 47422.02033 48785.52414 40261.83438 33251.65146 41643.49953 40844.89613 31721.85072 37690.54475 105158.9782 60494.58894 50991.2058 40298.95324 40934.76762 32296.38726 26213.97568 70791.09871 99569.34706 159127.3898 79696.28179 98226.52422 118709.1659 21865.07031 58732.7549 23061.02587 345284.3522 189920.1962 71497.3488 Glucono-1,5-lactone 6-phosphate 85805.21834 100832.8366 96257.95533 110494.1088 77292.16991 93670.59128 61495.2119 90113.92511 79569.01442 114599.3455 94773.54544 76698.31397 88218.86912 58630.83516 123527.2889 183097.52 257865.3285 170964.4672 158778.5827 187146.6484 167457.9519 148974.9498 170315.7365 188185.1235 387564.9826 365361.8685 390687.6878 291252.9816 429223.5014 497544.8106 Glutamic acid 39420220.46 40557012.13 46333535.28 72979655.5 68725141.07 59109555.08 50595748.89 72459456.36 65692328.45 81371676.95 88477488.17 115583346.9 100948537.2 92016810.73 76529179.26 57048483.47 72082086.63 47055009.2 99910335.69 117048143 117835721.2 104848538.4 117993524.4 127040692.5 54128778.63 51504381.25 52331618.03 47044763.82 86835569.85 93941017.71 glutamine 96903.53272 107507.7775 137126.0785 317446.3311 400168.0883 354022.8712 357753.7527 346917.9869 367158.2464 96582.44257 100254.836 167776.5131 119622.4055 145302.3083 109867.3211 502433.934 428609.3023 390919.7208 1181527.643 1256471.08 1043819.142 885108.0599 1208535.313 1587666.552 364877.8414 439705.0632 395909.0433 188815.5414 218660.7699 210211.0259 Glutamylcysteine 24980.08841 20365.42857 22717.41589 62005.3092 57489.76857 55046.71451 63192.21843 47414.45474 57889.52162 69690.82394 57560.49907 66790.94828 72977.91241 83979.31845 78141.65326 37910.5591 44815.76108 37484.31134 80597.13007 73725.21942 70228.92871 47665.02528 41841.2099 50992.54531 155950.587 177929.9264 158347.1796 144342.362 248782.2883 262132.9752 Glycerate 56066.05056 42477.67313 45120.23729 95949.54754 106487.9297 102022.2678 219524.8496 185552.0862 205261.3311 99285.65627 74572.08662 80877.47784 106142.4553 111189.3164 109627.719 229999.4204 174318.6693 153165.4083 230664.731 327689.2219 354710.5061 591976.4395 338000.2876 213692.4232 30417.75429 31760.39405 28451.84163 27834.33864 42252.69787 41240.67747 Glycine 220448.424 200720.9254 212022.3628 948296.4912 1123724.116 990465.7318 906777.6523 928814.2904 851762.0192 1060555.563 1191012.013 1274606.835 997265.5106 1374780.878 1222527.576 494389.0343 306651.3158 343823.017 1002764.556 1060699.954 1063921.034 980012.4175 1029480.468 1192879.071 317150.7235 380438.1712 363631.3001 276064.0963 290820.6157 294823.0131 GMP 350255.7869 312715.0542 386452.2752 206169.8596 217322.5828 227169.7409 226999.9771 234083.3735 237473.7237 224698.5406 208989.224 228135.7511 258735.7749 302404.4018 289668.73 337442.2134 340235.2195 311641.3049 296237.2442 267870.4992 220702.7099 238575.9081 266710.009 324430.3586 555565.4635 599571.3889 560006.3482 477510.7517 528897.2358 595575.7687 Guanosine diphosphate (GDP) 332909.0199 464524.093 507899.0744 356283.6088 297659.4852 331176.916 257455.46 359184.0613 344497.2646 368729.2856 375873.2046 539745.9714 400825.0007 380595.6129 301522.5474 265286.0322 541876.3389 338029.1832 413341.1919 466033.5222 562527.2971 397296.6244 496303.5881 521457.4142 319492.5769 259713.1575 310638.6715 227282.9276 106778.3879 125752.6426 Hexose 208030.2973 181961.5057 201193.2439 776305.2436 732768.24 709278.0798 796767.1327 823858.0881 857358.6294 527836.4869 493097.3948 1155753.039 566818.9346 742651.343 513162.4826 515518.8675 412886.6181 377521.536 1092598.907 1291614.452 1608120.746 1238817.591 1312575.086 1438120.881 201995.9873 216865.6592 230783.9051 169572.2375 130319.7606 132240.7879 Hexose diphosphate 230707.0219 327539.1131 133985.8227 140864.1899 81685.8158 89936.7007 44247.10413 57908.83014 55081.22046 99923.08388 131439.9483 62168.15807 195302.3452 65535.45296 61691.77623 345569.8513 492303.783 327849.5576 101408.8633 111079.8268 102563.002 62520.18562 64850.46301 51887.31567 144573.7501 254845.3512 213835.7737 244715.2589 101571.9397 191006.6786 Hexose phosphates 1131646.074 1125911.508 828674.9404 885639.2605 801610.7641 948443.9628 1013158.67 849788.0227 870560.474 1365531.442 1349429.164 348150.3132 727145.5192 898163.2202 1151707.471 1855183.076 1226600.695 1880833.916 821753.822 480495.3208 203904.3121 534917.0133 423713.9303 339264.8742 1614681.919 1944671.834 1647886.854 2573693.632 1063945.233 1066162.512 Homocitrate 36379.68583 32457.54656 37672.81167 58231.0673 81043.99889 71727.74075 72440.53885 84124.90017 90653.24587 83825.432 83415.52647 91541.4852 123511.3026 150318.0387 135070.6024 133612.2501 106979.7537 86088.32585 161471.3513 159321.7274 166803.8023 158406.2462 162335.321 188847.4628 24125.18443 22286.27483 25827.81379 22774.41179 38394.60284 41000.24734 Homocysteine 11328.67524 8342.520863 10785.59076 24445.13454 26326.71329 23521.1938 13511.78763 21429.77252 13427.39009 21643.8847 22931.64907 21660.84844 21211.67637 19788.78651 20301.24887 24476.83357 17153.88292 15402.38858 23923.59051 23303.3329 27808.54862 27121.58572 19899.29258 24475.06504 1 1 1 1 461.9404856 1 Homovanillate 4554.462782 3185.104521 3510.601687 36558.05033 38607.34942 41503.47928 63539.67671 47289.17256 51933.31633 34426.57519 31625.4036 37053.27273 42305.53604 98338.01865 53470.30597 28424.30311 27441.35141 18019.21364 356606.4025 363442.3277 352463.6004 310278.3771 474553.1355 618822.4877 490292.7236 467963.1816 526020.9297 419225.8915 455077.6053 522935.308 Homovanillin 7382.473725 5951.087713 5145.817159 8520.464784 7602.970775 7067.906168 6672.311268 7624.760583 6950.598318 7537.480526 8925.886482 7546.925914 7739.147762 11150.57552 10473.81287 8007.420422 4795.161794 6344.74362 8830.415227 7494.5913 9785.114366 9252.557126 10413.74116 10750.41333 32269.26773 62971.89485 24465.13517 118865.0874 108312.4896 47405.48848 Inosine-5`-monophosphate 25355.57855 21109.56699 13057.53761 25628.31364 29106.22251 32588.90414 69685.73889 28551.83275 24291.53056 7782.001273 7746.234568 21288.61766 6184.752711 19851.39317 6917.060265 13625.97168 10833.91824 46594.00871 34064.38747 30610.51448 15363.98676 34627.21541 45848.63449 66021.55576 835389.4971 2326433.009 907014.3694 1860476.128 40848.38903 37845.92324 Isopropylmalate 20704.44415 20843.86608 23934.98783 27813.82656 32789.95675 30374.15437 16503.75514 20236.30147 18490.12971 23198.27878 29582.65219 27810.58332 26989.92341 31663.67332 28883.70581 51760.60709 69642.38333 53633.96146 44783.10952 58328.74243 52916.04057 36464.60967 45867.57044 54370.73226 55421.30357 58847.29438 57764.45446 69362.72076 120038.3843 143293.5002 lactate 1775755.192 1354170.276 1589850.771 2535595.779 2403015.325 2203910.183 2438604.67 2268865.152 2519399.776 3290639.467 3808792.292 3968881.001 4576606.956 4355332.276 4632000.278 3558475.416 2612715.874 2567673.516 3290093.664 3310098.418 3316673.207 3253646.889 2599247.196 3228381.05 2643445.97 2771480.339 2235993.621 2026526.675 1938933.411 1366119.937 L-Ascorbic acid 2666.983549 1135.802 3011.509459 3942.079354 6047.754668 5063.979782 7368.630996 3417.913386 4202.024716 10059.10084 11712.53066 10373.11278 15610.91602 16681.34253 18227.51463 6016.807151 1 4700.863315 6369.640058 9225.55701 12601.52899 2993.580565 9338.568398 12993.57339 1 3238.165046 2097.309449 1 21928.47437 6940.409918 malate 116483.6452 143639.4193 131488.7639 244628.0167 206947.6934 204335.5225 151698.8554 208719.6645 214132.5241 166651.0614 162115.5015 165572.7784 228831.8483 142189.6177 168798.5091 204522.1513 212371.3419 127119.2761 422882.8928 368450.9566 400447.0788 265576.4897 264617.9302 364879.414 145698.5653 115074.7884 149830.8049 95572.01175 155670.847 129071.7654 Methylcitrate 36779.20803 32457.54656 37813.8891 58911.80088 81043.99889 72323.50868 72633.99099 85152.35886 91562.49493 84053.38105 83415.52647 91942.92612 124311.5241 150318.0387 135583.3175 133612.2501 106979.7537 86485.81133 161471.3513 159321.7274 167321.352 159710.4206 162335.321 189248.1922 24125.18443 22286.27483 25827.81379 22774.41179 38394.60284 41000.24734 methylmalate 52390.80598 60373.16879 63895.7648 173665.0468 216888.8911 181076.1416 122771.2237 148658.3483 136884.2383 116358.6272 109376.1785 129224.6487 151997.8216 149678.35 150008.1222 107202.3166 89646.78474 74678.8287 167737.3055 182804.8532 194993.7688 205963.2055 147223.3279 191823.2581 205441.5289 272577.8684 150615.6767 328091.5961 540996.8376 469502.9217 methylmaleate 82455.84294 88770.68982 96804.64923 63892.36034 51145.62382 58879.33463 41489.15738 64104.09581 59200.61924 45149.13197 50850.19396 47038.43977 43236.12305 29614.3991 42392.01889 80206.32042 95010.46793 75912.61855 40186.56973 38219.52219 53008.25961 72316.26795 47631.29197 50401.48026 247171.2381 345374.6898 193324.2415 1089968.76 2007269.7 1862869.554 N-acetyl-2,4-diaminobutanoate 581926.3624 680197.8694 1009059.602 987819.1836 793126.627 648136.228 784016.3678 906237.3846 896545.2887 840319.9565 1030036.81 1337548.298 967197.8926 824186.8056 624600.424 308518.012 537995.7216 320080.3043 648834.5201 571335.4355 624702.0519 578033.5413 650333.5255 592050.0619 93795.35254 99478.48757 94670.98084 81037.4532 83981.53359 88194.55229 Pantoate 272361.7229 311569.108 312030.5071 473718.7617 455347.3665 461829.5923 310334.5709 439073.212 426673.7184 511755.4759 537902.8936 486747.794 519030.8407 514568.71 523507.7117 387736.3906 575892.0207 406988.2027 520443.6103 712251.6155 584340.752 503183.0774 450228.5159 498739.1546 811632.817 825643.8435 838368.8924 529439.9771 718428.7321 745826.787 Phenylpyruvate 3708.454365 5315.607586 5330.986513 34997.60586 38831.5175 37844.87471 65970.53423 47729.65028 46076.32618 29286.03765 34082.73918 36281.64512 39157.46041 95651.07261 53487.83893 35019.16447 30071.33366 18496.96779 355034.803 364443.9891 361688.9551 313557.2233 474660.5343 610833.972 490017.9167 422409.5328 499274.0237 423265.8075 414512.0808 501242.5022 phophoenolpyruvate 183574.9462 209307.8354 265540.8034 309812.8446 285046.5196 252508.9621 269015.1209 381977.2711 348258.1027 468144.0858 523261.216 819399.6602 852721.2809 440129.4299 513179.9901 272006.8803 315127.3196 196039.9329 368403.1689 574418.5199 901319.4646 492635.6533 473745.2016 360797.423 146005.3992 129376.593 120828.2855 57581.75754 58119.65587 115632.1586 Phosphoribosyl-AMP 89183.14672 96427.7113 110922.5864 114742.5985 105383.1756 105021.359 112521.0292 116960.63 107842.6499 113676.5105 106392.9276 107198.3045 90721.96969 95632.53158 97294.12375 112608.9761 117263.7382 104548.6391 154059.7547 145285.1988 118938.87 103613.1562 116701.9653 129232.7623 58223.5841 62046.38067 58686.96766 46989.32152 69626.97587 85186.86937 Propionyladenylate 76258.03106 70651.85952 76270.10423 118991.9633 116094.7212 120759.2504 154393.0738 154449.4275 149329.4053 236116.953 214573.7097 179468.2868 171743.6006 196660.6986 202728.4202 131458.0911 129623.3896 127265.3667 146029.5794 136407.6071 118715.5042 189004.5052 158719.5909 181904.2625 571463.8704 672097.4465 577836.5712 583541.921 728171.7772 738424.6824 Pyruvate 98211.21971 138986.4365 175394.2132 154098.2186 125295.524 126015.0505 109963.3494 152126.2241 124090.5922 95654.56938 106021.9887 127190.7615 126480.2828 97116.69437 139129.4591 154526.5237 182808.3297 158987.0154 105385.8862 118001.3417 135030.6346 161281.9549 101672.9218 128719.5979 179309.0059 214749.1845 166325.3454 558937.2275 895537.885 843508.1945 Sedoheptulose 7-phosphate 254927.3372 287561.0108 221041.6828 146152.8884 162913.0409 192840.2851 229057.5266 194145.5029 208086.3385 222948.6775 215687.4753 102105.0577 154674.7474 191302.8232 248431.605 326607.2315 218190.3965 435212.1094 126437.231 74373.18085 12071.5038 129877.9869 86487.43534 58695.32867 611462.4941 639379.4001 538151.5243 706677.7936 259225.2154 243871.7785 succinate 6439926.738 5413522.415 6197613.126 9387943.912 10159629.77 10218901.44 7634455.804 8558581.526 8999002.187 10901874.09 9852736.112 11549933.84 13761319.12 14490139.44 14888478.89 11891086.71 10895828.27 9929411.874 12662320.88 11522604.62 11381079.32 11846925.91 11132231.99 12944077.54 7157291.198 6441759.714 7235919.05 6372086.644 8764441.558 11024214.69 succinate semialdehyde 58769.73443 84604.13904 78387.33433 99503.58284 97345.00066 105701.1137 65692.12384 92044.37924 87704.63579 59729.58167 56291.32694 60714.45891 85018.30058 65870.04121 89315.75454 97658.435 101756.9901 82011.97321 97085.61839 108269.0043 99453.82274 89423.9976 75074.64642 74618.86668 119249.9471 139693.8899 90648.96674 192269.2611 207374.9412 176899.2227 UDP 962723.0359 1329731.86 1316276.306 2220356.076 2015487.529 2068745.484 1620585.106 1647402.074 1704030.858 1003700.116 1064426.927 1853002.319 866582.9993 1598359.978 938315.1272 747890.8611 1322818.882 883681.5259 4015786.911 3552629.842 3106405.904 2222750.356 3251249.487 3928242.42 904823.0729 851968.9557 981495.1069 721110.437 415339.3309 365277.9027 UDP-acetylmuramate (UDP-MurNAc) 1799530.208 1485638.131 1560557.766 1631230.369 1525699.405 1385326.045 1590250.872 1503444.098 1368691.681 3535494.93 3918536.575 3495840.902 4222353.528 3371265.741 3811661.815 2797369.463 2283405.255 2602671.195 2415348.148 2382063.193 2768758.413 2507282.669 1720700.138 1517431.018 936564.7532 706891.4477 869950.1916 402577.1981 187152.4718 152188.7247 UDPGlcNAc 969394.8185 872702.5586 790450.171 2289686.758 1841435.287 1778412.395 1412254.861 1408414.806 1290722.858 1358167.841 1760620.363 1514486.838 1068451.001 1496582.591 1195929.022 2554107.885 3169556.031 2190114.188 2947649.758 3473018.595 2626344.383 1892635.086 2050854.217 2279296.669 409143.3447 361030.6026 469923.8106 414300.5171 158250.42 149213.2572 UDP-hexose 349589.27 210932.8588 144349.6845 470753.0475 199843.8094 242489.1692 276578.0489 299082.3554 306345.2806 181605.3714 182413.9893 188235.2013 153630.8589 451086.7611 439638.5348 267104.8921 335200.8133 225919.7039 570570.6298 529777.7214 246596.7131 314072.4607 374570.8903 596459.0334 413139.4243 411652.4491 392400.1293 165111.1987 324573.0722 90875.42222 UMP 11661049.02 11562689.53 12306046.61 14074452.93 13563561.65 14411280.88 16510973.81 15623569.97 14996826.03 16808955.99 16400771.21 15724092.35 15051586.46 17236682.04 16208632.8 17160997.7 20149927.38 17389876 20608935.78 20789682.06 15686203.34 17637650.41 19939942.99 22436016.54 25826680.06 29373525.03 24955410.51 22346412.16 22987296.56 25167512.96 Xanthine 43870.86446 21544.52752 29899.34102 46118.20478 59426.93123 59504.76145 91593.58837 74503.43578 77705.24889 546961.6742 538753.2159 659972.745 526768.7069 811435.455 619657.9886 123990.1008 61073.96209 90642.32058 98297.5536 71828.89298 67356.03913 94967.60931 112712.6619 121903.2617 1220421.909 1452575.193 1246877.414 891211.2877 1291764.442 1246965.843 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