#METABOLOMICS WORKBENCH Vijay_20230828_113124 DATATRACK_ID:4262 STUDY_ID:ST002840 ANALYSIS_ID:AN004648 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 #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 POSITIVE 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 2,6-Diaminopimelic Acid 1181353.52 1196245.087 1102295.441 3148799.495 3090049.403 3107036.741 2253802.746 2056518.222 2161634.553 1829828.035 2236018.569 2518587.177 1354258.478 1613391.373 1348776.912 988826.6847 1608145.136 990503.2862 3257838.84 3186029.288 2550017.528 2013847.709 2302987.403 3022665.033 1893843.584 1668971.409 2148793.381 1224699.079 1087160.197 1317279.73 5-Methylthioadenosine 29174.07824 42839.36203 37402.9824 73284.6037 73341.18042 72072.86221 87161.52216 57503.82722 67783.32342 17929.64567 17336.8964 37022.42125 22277.20705 23422.44478 17229.95504 17364.58069 19678.86184 17350.25553 118611.4267 77347.77324 67991.43071 48533.18549 80759.10945 120800.9995 24514.49828 17250.24472 26503.67374 18576.01563 14135.45456 12746.13256 Acetylhomoserine 1864821.61 1839465.826 1823856.543 4948328.872 5096147.291 4718936.179 2739474.762 2663550.858 2714454.025 3608403.606 3669541.58 4276150.297 2478300.743 2960587.828 2599234.768 1366020.897 906952.3618 1047798.846 1174601.595 1435747.026 1525048.361 784164.754 530842.8036 508442.3108 284204.487 290634.8533 257344.9317 279278.5418 176387.8985 118560.6835 Acetyl-L-glutamate 5-semialdehyde 12587.66409 13520.70519 11958.22809 33742.61633 33827.6194 32082.20461 25677.91276 24101.19879 23926.82959 20491.72084 25300.2713 25718.4873 13695.65888 17080.20032 14761.60928 10696.23991 17419.04278 11527.39781 35563.1486 36010.45999 29057.78445 21852.11753 25768.98122 33030.11991 22403.56494 18037.54719 24367.77627 15089.98802 13470.87261 15923.1725 Acetylornithine 466430.0857 497204.4413 441425.2329 4386148.156 4012361.09 4376969.784 4830867.059 4405031.954 4252781.815 1514123.718 1519063.503 2910587.465 896624.6786 1594558.158 1125178.696 870277.287 1193168.334 792005.3328 10335786.96 11083755.75 12462902.23 12446095.45 13907274.76 13073214.51 778024.191 856951.7698 637287.6653 813442.9163 735199.4532 717725.0887 Adenine 1563680.331 1490688.119 1513387.033 1183153.761 1141213.201 1127270.104 1187134.085 1133691.94 1131666.443 1253804.189 1228859.375 1235201.872 1262056.488 1244405.862 1231230.86 1491676.074 1594997.897 1601388.078 1403230.971 1341489.107 1325956.941 1210851.214 1324430.054 1365247.741 1805883.365 1779471.694 1788404.129 1793188.576 1792033.027 1797894.881 Anthranilic acid 65233.5787 44030.39291 47213.1115 79698.76219 87655.79109 80417.43313 73904.34476 68213.10445 70214.10496 79892.29882 82663.99699 85448.52647 98743.57638 98851.01486 87989.295 115148.4212 50320.40285 71962.71473 94060.06748 80026.03165 88593.35808 83865.27977 73786.21185 75775.44765 43335.58365 43561.66376 48929.8486 40162.62216 26058.2441 26381.52105 Arginine 20423762.52 17946086.64 18964121.83 13100075.61 16854225.69 13217117.99 9320184.008 12657140.91 12128723.55 19891151.57 20537448.32 13947981.03 22664415.9 19994544.19 21084144.58 22263167.43 14109220.03 18576077.53 1729294.525 3339393.907 2706729.25 3355285.727 1405220.81 928225.6475 3607444.608 3967226.37 3096054.233 4389052.312 2383338.593 993545.4579 Aspartic acid 3782490.167 6337584.406 6368512.241 5986710.813 5303390.014 4840822.186 2262280.989 3958630.639 4343766.055 3054140.846 3195611.361 4636974.455 3480902.301 2383170.549 1957865.743 2316656.229 5151796.764 2610447.484 3851141.841 4252187.665 4189550.271 4760346.767 3673282.127 3352593.145 555367.9598 616663.1947 537149.878 539492.7502 664484.2349 685684.6024 ATP 56676.55976 46786.3501 51437.70344 73543.67604 92777.147 85670.60983 87520.03449 88716.47769 93369.62087 107470.3152 118530.1714 125592.7503 111845.7448 126337.7736 120438.4078 75926.53283 52529.80715 64554.92395 80966.48251 83734.46427 87871.82415 88552.42087 81737.41613 87193.59483 34622.88856 36142.13434 35869.35869 32274.09148 21728.13677 13420.6294 Beat-Nicotinamide adenine dinucleotide 738318.7555 816868.6603 802835.568 925030.2286 1241023.395 1264830.744 1295170.308 1268993.905 1327750.062 635332.3677 546716.1227 825061.5723 548527.2294 1052309.674 850334.1445 479506.6468 576390.3748 447207.6874 1224260.644 1252328.35 928488.0591 935278.5009 1607964.685 2147364.386 2490.376802 4469.565693 1883.305982 3559.18502 5285.896074 1544.529628 Citrulline 1212500.617 1122727.924 985482.4418 4037638.925 3489463.104 3696664.181 5525501.11 4931833.473 5338322.589 1348935.094 1246748.647 1673041.923 631688.3912 908934.5718 701813.1598 2479447.164 3019195.163 2672947.574 2989302.816 3237843.739 3292305.086 3947765.48 2959067.85 2362478.954 3839532.725 4807114.541 3910908.931 2284223.749 2097254.199 2142877.24 Cyclic Adenisone 3`,5` mono phosphate 80632.26757 80592.00875 83922.31566 48062.20171 78428.05764 70709.93342 97558.78779 90598.44151 82235.39714 22612.62205 23117.84541 12790.12764 14294.3775 12745.91667 18860.09021 57904.97911 30264.84474 45415.63291 27261.42546 24781.525 31504.45488 58509.55129 29956.52852 23011.50788 17524.19106 10845.07852 15394.6228 24071.66365 21064.2152 22268.08968 Deoxyguanosine triphosphate (dGTP) 43834.04588 34372.45968 36617.84646 58161.29291 74674.29095 68094.97673 71247.43238 72105.2058 73702.04012 90420.40109 99200.70438 103414.2534 92934.97154 104653.1219 99972.53248 60783.93231 38050.1479 48235.82796 57566.0275 65502.36581 70010.62414 63704.60471 66416.65388 70068.81154 28856.61797 29580.5946 28580.67402 26115.49214 16585.97901 10171.55447 D-Glycero-D-Manopyranose-7-Phosphate 74922.70326 57612.00188 69801.75835 69301.70321 82911.76677 81306.86759 104472.7094 94606.11551 101880.0891 108978.9998 90443.65469 76174.67812 101077.4505 113351.6402 114433.1978 142416.8793 73806.38867 103026.0559 103147.0347 90199.15077 73160.36249 105778.9952 108848.1925 105737.2336 40056.95002 49134.0366 48738.06125 29328.0229 19955.15041 17785.93837 Dimethylmalate 17077.74448 12233.20903 14317.52904 20508.31591 23386.72749 23655.50214 20067.39765 26210.69369 25647.07401 27738.6109 25148.05085 25784.28657 28263.763 35293.78738 31719.94153 20566.10285 10670.40227 14999.71651 19929.27016 21077.08824 24002.26483 26454.75677 27961.48643 27558.64816 4908.087676 1886.378266 3598.406996 1418.323649 1 1 D-Ribose-5`- monophosphate 34258.89998 36684.78765 28044.24433 227768.4791 209496.522 229914.2669 271520.0338 248717.7437 245455.6158 80857.12743 80129.04333 132728.5014 42982.91166 73794.93588 58276.46389 70362.18589 80007.3046 69615.3386 377307.1634 407685.3074 419830.9084 459052.9112 463144.5547 423004.071 81328.57162 94563.42436 78353.18259 58033.99867 54067.25473 57230.63252 Erythrose 4-phosphate 342132.6374 710703.4353 562637.6494 230562.512 184511.6097 162582.8862 69941.74206 139019.3297 116602.7743 327033.7248 424617.759 201153.367 315947.1776 180045.822 254733.0921 334323.367 647280.0697 392683.8874 173292.3716 236842.4916 173394.6006 85982.10427 136964.0718 157600.0098 404259.714 302925.3495 336813.1943 358575.5594 272537.2364 285099.4845 Formyl-methionine 333196.527 282000.9362 247512.6492 135555.0469 122164.6793 228360.8472 641330.5721 446060.6154 413051.0214 369810.6727 343459.3749 229385.5139 240464.2202 418653.5026 540743.9951 809208.1023 493920.8729 547203.2962 197082.2574 194638.183 130447.3909 192107.8386 409803.4403 332661.7777 7128461.277 6731629.03 8263483.517 3652391.675 4646128.002 6653706.836 Fucose 1-phosphate 162527.6918 173248.8853 124579.3781 19783.62742 22021.82547 76927.50279 104664.07 68184.39787 59332.70628 26751.64832 9292.192129 1380.414721 1572.726677 8100.735688 30683.90822 142743.935 49979.85854 185366.618 3510.361671 749.0880918 873.0641212 6244.373051 1928.969368 1030.408448 153671.2906 185280.182 162619.9799 155247.146 227510.8533 238714.5513 Fumarate 24751.09941 26568.95779 34487.80487 23801.52286 35465.47922 31744.45882 22492.45255 25230.9322 24779.84773 12290.48112 10676.9243 12464.94643 12803.30087 10172.98368 12424.7533 28251.76291 29320.78784 28949.32763 38205.13603 33874.53586 37141.32749 35076.22688 33310.09735 34052.43463 10505.76101 8984.342472 8966.831481 12677.32017 10092.41646 9457.807581 Galactono-1,4-lactone 12583.81647 20598.23464 14794.56592 3493.279733 5394.97579 14349.25377 36862.89728 38480.45108 32143.26571 19746.43751 18131.45537 16358.0622 15931.27938 23752.61607 45233.08764 43777.49722 28377.59035 49395.59722 4406.473267 10144.40727 6945.959165 7913.589258 24670.95311 26169.62391 526433.7757 531289.4119 605456.3078 276418.7855 393665.0824 531607.0078 Galactosylglycerol 733782.4325 550057.2931 650756.1841 697202.512 673088.0703 647811.4609 577028.7769 378652.1487 387320.2118 1447644.588 1389618.504 1701278.069 1113333.553 996511.352 1197691.023 1477023.811 1414891.955 1396214.203 588447.8159 868667.6147 929540.6843 782359.7082 646092.9572 974443.0898 2885923.38 2762708.877 3183355.33 2177260.307 1744163.011 2100934.798 Gamma-AminoButyric Acid (GABA) 3679493.258 3976831.942 3901824.439 3530339.295 2851592.246 3454369.564 3091500.181 2699663.411 2581824.441 4737855.849 5157198.97 8033336.072 4461755.537 3209402.858 4162011.074 5081956.812 5254155.147 5112696.321 3454351.628 5102994.052 8257267.856 3436959.259 4708099.96 4545556.352 10120974.36 15916370.23 10691607.07 13203786.21 21868308.75 24132068.65 gamma-Glutamyl-beta-cyanoalanine 26402.43119 56479.05513 51533.43827 237374.4315 292870.5821 312942.7107 471457.2677 366053.8925 314279.9499 166282.1774 155553.7251 137717.1625 55042.41033 109426.0082 85035.61701 111623.9829 128965.5526 102704.3352 229866.4762 218811.1864 185380.2313 273549.8602 233230.6684 258674.428 34784.4425 73956.37258 57223.55892 32290.98263 47511.37442 49039.04643 GlcNAc 325851.4869 331570.0865 322090.414 333004.2957 248713.1563 348956.7313 487213.0937 355684.1103 315962.1181 479161.9544 432052.5819 221095.049 248897.9685 364406.9996 481103.6528 586731.6205 407697.7709 433641.5097 302031.4428 283009.3165 201978.2466 292375.1984 229975.0689 219547.153 750830.9706 806053.6716 715146.8768 984269.086 1019675.017 990591.2474 GlcNAc-Ins-P 20312.49814 17979.9619 17305.8206 113958.3198 148735.7819 128837.9484 120789.0639 112056.0832 105011.713 125736.5512 136509.2379 123902.5875 103257.4016 156175.1576 140710.4392 42606.32265 19385.99015 24033.51118 109214.4524 104400.1648 81391.6886 100020.9686 103286.1861 114660.2987 18010.48699 22966.80524 22344.90561 12915.38217 7980.717249 7377.756498 Glucosamine-6-phosphate 63383.03523 62507.76632 67494.94825 28109.74155 29691.33674 27404.67093 31544.29032 39587.35214 36570.71454 67081.43666 55505.29843 73855.63015 56292.12534 58250.54137 47624.12554 53877.00109 79996.60591 61031.62087 36129.88657 34294.77942 37174.06347 36527.40395 46561.83784 41152.49914 32930.90584 28447.00351 36892.109 14520.62452 15080.76511 16459.49424 Glutathione Oxidized 20484.23398 17218.69315 15190.3719 31304.19766 39245.67647 32547.30256 36946.31264 33918.47906 33801.85832 31960.76893 28035.30102 32463.31942 33049.00627 34474.29818 32455.6398 26058.14675 12842.29147 20061.38017 31432.594 23243.60405 32325.16885 34109.80099 32444.07041 33135.00034 6505.77153 7494.976742 7950.868522 5747.761678 3190.096906 1157.424821 Glutathione reduced 9209.203643 6379.36078 8603.163756 17443.06138 20113.7386 16898.12469 18484.1371 18599.11134 18040.84498 15103.24746 15237.06088 15580.48251 15047.5219 17684.54389 16127.84363 13887.83199 7764.237833 9984.508006 14860.4875 13803.45488 16269.96544 16633.54867 16374.3189 17539.59194 4641.855146 4689.368963 5201.944889 5089.443718 3415.953661 3554.344491 glyceraldehyde3p/DHAP 9986.990993 12039.10073 12157.31305 8103.110201 7509.502473 7658.280363 10230.33416 8238.807627 8691.917605 5878.192026 6077.857496 2595.167544 5099.670576 6432.773074 6229.328229 15113.26808 13089.58759 13126.52981 8655.732953 10179.75514 7076.295716 13269.25447 10700.80793 10767.21375 55852.17009 59386.11435 49683.61013 39753.36546 41857.01495 44470.68555 Glyoxylic acid 175276.5115 175618.1733 155355.7597 234306.725 238944.3434 229519.7885 240433.2761 202828.7335 244552.0541 145545.5452 144496.4921 213773.9265 151232.6048 187339.3344 165433.9592 147042.4356 135051.8361 147022.6767 246882.2853 236414.7274 229510.6669 236663.1122 221872.1141 223491.1188 122529.204 99736.41555 114093.4105 204972.8689 219004.3031 193580.8965 Guanine 5779205.924 5867561.294 6112156.285 11485485.37 11125634.38 9044141.613 8072183.023 7290826.195 7837619.762 6058718.881 7664271.358 8635497.457 7272854.668 4489996.416 4243194.323 7581214.753 9641544.247 7626901.639 19106967.6 19829883.24 17568939.52 17347515.79 18108096.22 20268982.47 1816795.597 1103772.333 1549965.227 1263149.092 1144673.9 1191184.11 Guanosine 191659.7936 189017.488 167760.9609 286779.4302 264464.5689 233088.1592 323115.2928 189430.7002 182612.1862 199601.8786 214062.9039 179488.1976 150811.1145 158362.3181 186737.9494 296828.5362 328232.3691 267246.4054 395252.612 384619.4797 373298.4974 243779.4557 259051.6203 288335.6056 381041.0188 397600.3213 408072.0708 383044.3505 396296.3112 437054.0105 Histidine 22419074.62 20555782.97 20070496.41 26275371.12 29439755.03 28793981.77 23851391.85 26851510.16 24830146.24 29256892.55 27292175.63 25531517.03 25091877.93 29534815.86 27858940.37 24634233.85 21732784.86 22461598.77 11229855.43 12202290.64 11858093.6 13229091.14 8889623.886 8355947.569 20478958.76 21942138.73 20439672.14 19149473.01 16929053.37 16774002.61 Homoserine 2721027.529 2668607.524 2502205.763 10006743.08 12168847.26 11063054.54 9542298.565 9223871.842 8557239.894 9386530.664 10614500.01 10425814.7 7841563.853 10825431.07 9681617.094 3825084.257 2590452.695 2820091.319 8231613.451 8078817.501 7586988.803 7359287.76 7736753.851 8398381.316 2992655.928 3295701.032 3287103.284 2642511.797 2353346.056 2336856.453 Hypoxanthine 28334150.18 22088522.6 21336217.79 29280811.11 29280741.69 30832083.92 34146473.31 29129813.75 28174929.64 49149232.68 48032561.24 33443712.84 35682125.38 47056651.14 48584668.49 30520124.02 21925779.92 26823714.98 22920989.71 20441536.3 17019525.86 18383626.49 19991403.52 23131985.71 24464734.53 29291792.98 26587449.73 22644750.7 21747322.15 20845194.65 Imidazole acetaldehyde 1864423.281 2112868.601 2131956.447 3499309.351 3031706.56 2723036.036 1643944.458 2640197.438 2802997.475 2545669.925 2656220.693 5200934.436 3685900.714 2949103.53 2016278.895 1235249.067 1735597.093 1215015.961 3092954.614 3010688.166 4045489.288 2888086.51 3384286.213 3371518.465 1206575.875 483823.3908 1053027.652 760966.364 345563.5187 355141.0543 L-Leucine 511353376.5 492263767.6 562555129.4 659675014.7 696447392.7 607109120.8 472401193.4 608410224.6 623843923.4 656609526.5 695658200.7 635581638.8 774631131.5 717482215.2 619364341 417634979.5 424372186.6 387866279.2 609551354.5 564828962.7 465188560.4 617937116.4 576542062.4 585118375.8 233537867.7 150460246.9 217050229 194820982.2 99217467.3 84680147.36 L-Tryptophan 5477061.43 4729921.131 4663831.408 4920660.231 5620260.02 6213331.842 6008812.141 6836379.536 6730027.581 7457694.215 6199052.926 4961160.33 6378545.232 7488658.261 7948724.926 6176381.162 4045722.054 5558028.339 5458396.779 4473227.657 3431490.78 5265032.013 4735753.486 5100744.249 2886473.182 2073228.597 2809395.555 1602005.977 2082555.948 1513491.616 lysine 38665213.09 38798161.92 38201642.77 45006417.25 48067756.9 45943840.69 38542620.2 46150904.47 44916450.5 42646120.78 41162869.61 47036672.29 40950020.17 43803223.4 38429179.03 32965653.21 33417229.5 31323151.26 41259712.67 42294600.77 42705970.03 41595001.25 38200592.93 36022550.08 25473479.61 23040818.39 24367119.67 21677867.27 18929803.81 19989504.38 Manninotriose 2015.207119 1956.270147 398.0240497 18939.31507 17827.89239 19790.0064 118792.1779 51624.86312 59941.61556 9099.372173 4785.759621 6179.171001 2496.814418 5978.416362 5246.033144 10461.80812 8009.287786 13044.88283 54107.98879 23742.55781 32217.31167 28640.21666 47434.91504 47304.65331 1731910.29 2078395.639 2129830.825 750809.1299 604470.4119 730269.5737 Mannosylglycerate 105942.9237 71685.50902 62248.46854 107178.7224 101938.0529 93430.87903 149587.8338 89818.84638 85736.83177 175321.3928 212749.3905 145357.8262 189899.419 274818.1102 286182.8237 66851.09598 54072.7594 60874.82856 69195.63799 59517.63704 45281.99997 26745.8038 48705.77023 66447.37678 71394.09571 83381.62676 76633.50453 76202.28957 71685.77038 67018.90796 Methionine 20892074.61 23847557.8 25240659.65 38002598.13 33195208.38 29385509.54 17077233.61 27878664.92 29814318.9 26615702.64 28024325.16 56905739.91 39260293.19 30873952.22 21469904.87 12590517.22 19616312.49 13398732.11 32334476.84 33148850.84 43782462.33 29925098.97 35387458.04 34949528.15 12102018.28 4750834.777 10499007.11 7327932.681 3470188.093 3537851.364 Methionine Sulfoxide 367445.4407 242809.5173 276235.6656 966179.5003 1272034.542 1077412.672 1443319.214 1220140.455 1226266.631 226027.6538 224142.1681 246701.3059 235728.7023 281156.8123 248050.7943 628724.6375 237510.5788 399710.4262 1089320.77 952473.8931 1028763.892 1227897.55 1219486.603 1180267.218 64890.67679 62628.40662 64526.65944 61247.59689 39476.22791 38320.89289 Methylglyoxal 29326.48793 28089.91509 25253.17142 51838.11639 53061.669 51575.02757 47188.17071 40658.70964 41916.72646 37590.37118 38131.76317 55223.76281 33158.76292 39672.38568 24459.4691 38152.18047 33820.62844 34423.54656 77234.58857 59747.13875 58547.11657 55769.89856 68824.09712 78952.97539 32462.63763 33005.61404 26431.27719 29984.26949 25448.49318 25121.45572 Methylhistidine 112694.9412 96167.09711 114088.7165 235440.4236 214146.6951 204349.6044 131574.8996 133664.2947 131302.6295 148035.6158 146066.8363 176499.5497 146609.2272 176404.7758 148645.5977 94611.74012 63307.08357 68089.77767 113131.131 107124.3103 104404.9175 94667.88855 85356.9852 88953.59279 41870.71605 41604.41125 43769.42042 34800.23565 26511.42386 28359.20498 N-Acetyl-D-glucosamine phosphate 662737.6481 608943.3566 743335.2406 336826.4833 339693.8674 348672.6089 352234.4427 350054.7779 371378.0613 294077.3942 284538.4268 319658.2322 320606.2641 372972.8441 331221.9617 457654.4938 536756.0921 473863.3475 430084.7733 382510.2452 331205.1559 305249.3762 400172.3873 470989.4176 877955.7125 899610.8865 840001.6489 752184.276 719480.6158 791660.0695 NE-acetyl-L-lysine 650162.9644 655949.0888 602332.5114 2098865.739 2002487.674 2048959.789 1671582.533 2467349.248 2205266.058 1304444.532 1372623.489 1495081.443 700451.2169 1054016.724 837617.1542 729753.9261 756565.4886 675387.5789 1425991.023 1818571.89 1646229.835 1903788.685 1305244.809 907394.3505 1411058.939 1416224.537 1304022.667 915557.1645 876103.5408 974994.9686 N'-Formylkynurenine 948139.9303 944829.0745 892395.314 1540229.031 1596979.837 1633518.416 1495485.56 1608763.001 1697697.212 313863.9855 269734.3471 212337.9217 258585.631 272614.0999 269313.7041 873244.549 801544.784 807904.681 1356956.091 1008739.684 619710.308 1299232.195 999490.6992 1080624.108 126972.836 101556.2794 133515.949 104307.3245 73501.07139 83454.22902 Nicotinic acid 4122003.698 2985185.65 3532303.257 3048027.308 3750078.711 3551416.913 3277357.473 3168037.709 3114638.012 4037263.86 3915875.943 1797698.732 3154128.782 4265399.728 4698256.182 5049327.428 2732825.299 4156015.953 2061329.944 1768062.903 977143.4402 2289912.551 1566927.405 1709810.631 4297660.534 5050281.748 5171004.652 3515098.347 3327440.876 3571619.537 Ornithine 8387679.988 9367096.193 8413778.356 30593892.08 29857742.37 31435328 44302389.63 34950242.83 37104057.09 16919612.2 15436237.14 34048941.34 14480531.26 20496844.45 14683220.09 9401081.107 15017621.06 9627711.797 72580567.08 60150423.32 71144327.34 68677695.09 90579780.32 93550054.83 16831840.74 13233356.25 17982244.56 12620238.23 10726452.24 12582756.17 Phenylalanine 128526106.7 111019223.2 114035419.3 155238022.8 175449597.7 172649569.7 177011774.3 192045141.6 194846786.4 163156590 152940489.6 90284358.26 136099300.4 177814539.8 168411838 129608417.7 91085124.23 115221044.6 136526778.1 102003134.1 61867452.34 131172842.2 108001391.4 120550975.6 52187725.97 41811798.12 52977432.06 43662678.68 25700280.22 19854797.66 Phosphopantothenate 116938.3555 129956.8895 113524.785 103533.9008 90311.26785 97528.73823 72489.35508 74824.40267 70108.00174 137002.6084 139082.9426 62481.30561 104688.2213 98770.10547 121951.6026 110619.6483 118863.997 107318.0067 72259.25294 85628.32237 59071.36447 56494.42806 52990.29206 57385.80356 18989.79037 19396.28975 16816.04402 16814.01962 12511.04541 15192.32257 Proline 21951054.38 22460706 20740387.99 42618721.29 46964074.81 46202019.29 34990556.02 37058279.77 35317892.7 48190552.71 47794400.03 46663579.48 38507294.01 48799366.54 43131978.56 27472002.57 28737038.16 26559658.85 30088962.28 28442802.57 30745660.2 29074466.23 26658790.9 30020506.86 20279885.24 20088722.26 20677802.26 17642646.47 17863431.75 18519491.51 Propanoyl phosphate 520766.3677 523962.7932 511885.5863 291531.3499 337168.5844 367090.7958 275375.4809 300334.437 300430.3635 281616.7752 251869.605 86510.58869 141877.6183 281783.6451 326755.3204 411985.4367 293471.9403 371612.9145 266824.03 183074.4301 118083.182 195255.2439 144461.9756 164152.6963 159251.5528 132015.6254 152503.9846 135126.4098 105477.8292 105772.6032 Pyrrole-2-carboxylate 1842889.988 1510987.459 1701882.566 1962337.204 2196231.869 2049401.457 2319174.06 2240108.498 2293362.038 2496540.896 2359750.64 1643820.07 2280154.121 2649345.587 2628092.367 2647425.643 1813111.154 2120127.912 2347189.757 1964610.868 1609254.219 2275734.459 2145113.587 2166916.939 1265118.488 1395199.512 1408454.184 1083244.681 846864.2447 771787.8454 S-(5`-adenosyl) methionine chloride dihydrochloride 2685.945517 3282.875041 2302.088772 42533.62419 37454.19729 38862.73954 47663.42645 46325.53765 45132.3521 8642.277618 7946.257735 24294.63531 3423.625277 6434.296755 3963.121834 5839.150701 11092.24539 7403.739319 107249.3008 118045.4828 144467.4895 127778.5456 145381.9784 141697.454 4747.325222 5136.227732 3635.507464 2042.101077 155.4685178 447.5278919 Saccharopine 193707.2345 124067.446 161060.6547 300625.9809 389179.8946 342005.9391 449787.205 402605.6953 405663.9375 322835.085 324318.2081 348060.5082 385896.2087 389872.5998 375002.8442 321248.1236 146337.2544 224210.1367 373866.6783 299103.8917 361794.2074 416758.4297 390997.1951 417952.1219 86350.37104 86991.07936 92102.19138 76623.33508 43544.96435 33452.70053 S-Adenosylmethionine 47661.55009 77636.21794 65763.24442 129921.9748 119877.6326 131970.0372 168684.4735 98695.65062 129735.5391 25345.09697 23910.55106 55249.61893 36180.45005 36005.91869 25608.76372 25442.13623 30907.65438 21231.66756 200332.3965 123056.586 112249.8301 85184.60427 137302.6055 198441.9878 35515.08244 25387.98453 38349.80615 27454.54253 17938.52625 15753.47115 Serine 315399.2283 327363.0753 322558.8091 233708.9882 271000.4939 284508.7019 357319.9489 350300.6535 335248.9148 203358.5359 211906.9768 169612.8381 179913.9153 224739.9517 234779.5392 405037.6382 280955.895 346825.954 307213.6738 268181.1999 216843.9679 309101.6509 353600.0403 387259.8099 144699.9336 156596.6225 164490.0507 177967.6492 167858.4219 167799.4104 Succinyl-2,6-diamonipimelate 843622.2118 849959.6002 803382.7179 1492766.567 1588175.948 1502585.511 1745024.963 1513031.373 1512060.525 704004.9336 693253.0481 862731.9963 502427.4487 790050.5443 615649.2603 968519.2446 826322.4491 853221.6308 1479862.898 1276101.337 1331386.59 1486999.327 1550627.471 1667679.896 206123.019 231858.5858 187596.5732 226628.4774 180964.0669 168264.1488 Threonine 2668152.867 2592772.841 2465552.878 9754783.971 11832938.28 10681301.71 9416011.26 8981939.444 8305053.151 9019753.241 10181430.05 9980815.919 7598069.148 10362548.51 9361525.801 3728785.742 2549238.522 2787759.707 8082391.194 7945547.073 7475748.277 7239397.616 7608541.29 8270633.107 2902287.077 3153665.568 3183177.159 2545179.799 2168893.925 2175702.762 Tyrosine 7939948.931 8200265.153 8628794.831 15338367.55 16098175.07 14793715.82 11560721.11 14222705.08 14197858.39 14123016.86 15222176.41 15254239.58 14590056.88 15633653.11 13480890.46 8803503.589 10759417.5 8636503.505 15807891.15 15272688.1 12030973.01 15731152.46 15019951.09 15309209.47 8677823.05 6560524.473 8744284.236 6872815.16 4877163.778 5016325.962 Urea 19108206.15 18534911.46 18173281.63 44535590.03 41777177.75 41338091.83 67244760.26 47995391.38 48982293.32 33997725.42 26966506.8 32660240.77 27070175.56 29820977.59 30349495.34 21449219.08 19931804.78 18717876.72 56757620.35 41841582.23 31526827.34 56076633.72 27492135.08 41618027.59 3000061.068 1524290.702 2393009.945 4358418.065 1745656.425 303115.6686 Valine 13589740.98 21225523.96 28417019.13 29066652.76 24892334.42 17808719.39 7727614.293 15223174.5 18332489.31 17249170.32 24920162.79 68986380.41 50841479.57 20127474.58 14048011.59 7859141.8 24394145 9032032.384 31148394.41 42152196.85 72126637.15 35624285.14 45866444.29 39492725.51 7595919.134 8748699.349 7001917.099 7019268.28 9122590.121 7481325.473 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z Retention time 2,6-Diaminopimelic Acid 190.097 11.24 5-Methylthioadenosine 297.093 12.62 Acetylhomoserine 161.069 1.37 Acetyl-L-glutamate 5-semialdehyde 173.072 11.24 Acetylornithine 174.1 8.22 Adenine 135.053 8.62 Anthranilic acid 137.049 1.04 Arginine 174.115 11.69 Aspartic acid 133.039 4.71 ATP 507.004 13.38 Beat-Nicotinamide adenine dinucleotide 664.112 12.14 Citrulline 175.097 8.33 Cyclic Adenisone 3`,5` mono phosphate 329.055 4.71 Deoxyguanosine triphosphate (dGTP) 507.005 13.38 D-Glycero-D-Manopyranose-7-Phosphate 290.045 5.77 Dimethylmalate 162.048 5.01 D-Ribose-5`- monophosphate 230.029 8.26 Erythrose 4-phosphate 200.01 1.93 Formyl-methionine 177.05 3.11 Fucose 1-phosphate 244.037 4.61 Fumarate 116.011 10.84 Galactono-1,4-lactone 178.055 3.09 Galactosylglycerol 254.094 7.26 Gamma-AminoButyric Acid (GABA) 103.065 4.88 gamma-Glutamyl-beta-cyanoalanine 243.084 2.77 GlcNAc 221.095 2.56 GlcNAc-Ins-P 461.096 5.86 Glucosamine-6-phosphate 259.051 8.23 Glutathione Oxidized 612.151 10.74 Glutathione reduced 307.079 10.75 glyceraldehyde3p/DHAP 169.998 1.63 Glyoxylic acid 74.004 12.4 Guanine 151.051 4.48 Guanosine 283.095 2.67 Histidine 155.072 11.6 Homoserine 119.058 5.95 Hypoxanthine 136.042 2.18 Imidazole acetaldehyde 110.044 4.55 L-Leucine 131.097 4.22 L-Tryptophan 204.092 4.63 lysine 146.108 11.82 Manninotriose 504.169 6.28 Mannosylglycerate 268.084 2.09 Methionine 149.054 4.57 Methionine Sulfoxide 165.047 9.15 Methylglyoxal 72.022 12.42 Methylhistidine 169.084 1.08 N-Acetyl-D-glucosamine phosphate 301.07 8.38 NE-acetyl-L-lysine 188.116 8.09 N'-Formylkynurenine 236.083 4.62 Nicotinic acid 123.033 1.81 Ornithine 132.093 11.74 Phenylalanine 165.082 4.65 Phosphopantothenate 299.081 1.78 Proline 115.065 6.99 Propanoyl phosphate 154.005 2.06 Pyrrole-2-carboxylate 111.03 5.79 S-(5`-adenosyl) methionine chloride dihydrochloride 506.076 8.22 Saccharopine 276.134 10.91 S-Adenosylmethionine 398.142 12.62 Serine 105.043 6.16 Succinyl-2,6-diamonipimelate 290.123 11.15 Threonine 119.058 5.96 Tyrosine 181.077 4.69 Urea 60.035 1.87 Valine 117.081 4.67 METABOLITES_END #END