#METABOLOMICS WORKBENCH Vijay_20230828_121041 DATATRACK_ID:4263 STUDY_ID:ST002841 ANALYSIS_ID:AN004650 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 #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 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 2,6-Diaminopimelic Acid 1389127.63 1939540.352 2159591.01 3272603.489 3225506.272 3229631.369 3707825.132 3557487.316 3579650.89 2217343.603 2357565.275 2150389.975 2276621.017 2129560.484 2448523.118 2185028.943 2289631.302 2063129.216 2877567.166 2775349.099 3180614.191 2682179.566 2624021.751 2530168.865 4611917.757 3787342.936 3176265.843 3602041.913 3296502.55 3340758.55 5-Methylthioadenosine 32023.01652 38174.85481 37131.69137 59608.30874 61161.61643 66499.50401 145401.3443 158976.9418 159405.9771 48195.45719 63862.96316 65911.18304 50582.60801 48371.70664 57313.71681 37552.50138 37147.03013 38437.63856 47387.37377 40914.5966 43135.78622 46720.65852 46706.37042 53358.08467 79261.01043 81385.37489 76044.70966 100038.6168 104253.5229 107275.5505 Acetylhomoserine 2422204.544 1987688.473 1903300.225 4725780.662 4380918.754 4142836.138 2323522.097 2259932.714 2251995.401 1875152.398 1783875.035 1739862.753 1425375.218 1436252.803 1262502.585 1155724.4 1069663.668 1049240.307 1099497.241 1062538.048 1054687.29 656388.1653 624847.0248 651084.3797 426665.6153 557702.9284 760621.9751 515273.958 535848.4827 618700.5726 Acetyl-L-glutamate 5-semialdehyde 14259.02289 18443.2631 19186.00098 31934.65751 33175.54288 29033.76147 37041.06332 35322.65085 33805.94443 22947.64539 23584.49264 23631.36086 22559.35907 21718.71482 26143.70438 22146.56126 24038.41254 22286.73027 31414.57646 29397.50259 32850.54773 28507.8722 27848.18495 25410.61655 49659.31391 42006.62191 33642.88557 37717.71855 34026.50338 36916.68809 Acetylornithine 596636.5798 659426.0616 665842.8713 4885657.473 4765650.77 4881820.329 9551005.986 9624744.701 10019945.89 772366.0638 697855.7853 682320.1136 874747.9758 857866.5555 877417.4844 454619.7872 407096.9055 408584.2652 5632264.877 5274424.329 5828329.244 9565920.416 9410860.822 9274248.312 3702938.667 3780480.647 4083400.234 3783676.666 3596084.573 3893702.339 Adenine 1193309.309 1230047.531 1198757.229 1144110.594 1152642.603 1150198.234 1183895.619 1163676.855 1139053.57 1333433.289 1285317.56 1302064.433 1494059.53 1401009.204 1516708.742 1270505.814 1251528.767 1284124.844 1261614.63 1226376.372 1256830.966 1235162.879 1204841.221 1195916.592 1742191.926 1722694.49 1688236.555 1788534.793 1718607.598 1718669.749 Anthranilic acid 113232.7579 45504.91725 34893.16643 92006.27568 84456.58354 80262.95895 72812.07793 70563.08281 69598.07353 117964.3331 125471.9952 123846.3338 96493.35849 112969.5871 89642.44525 115818.6233 100487.1721 104118.6296 62711.5333 73899.21415 64263.68449 74217.28484 72708.10102 75976.28124 41240.26683 49834.62226 70463.62583 35621.48222 37966.32312 47929.10295 Arginine 23418170.01 17681251.62 15371908.34 15560659.46 15902438.73 16154889.95 5680461.741 5472924.257 5284906.503 26774770.11 30198919.86 30437705.9 23884721.79 25176886.38 22666439.98 22123204.97 21214136.96 21596616.06 12252738.93 12241986.77 9492738.095 4059406.561 4131860.088 4552687.111 3809281.62 7017529.488 12442644.63 3967731.717 5842696.778 7048299.149 Aspartic acid 4560097.993 7733674.096 7627252.445 4952492.319 5165976.558 5153357.295 3225848.825 4164056.147 4248255.117 2275437.55 3382139.531 3411635.8 2251721.746 1044557.464 2620770.784 5818948.14 4482658.856 4648599.306 5251558.995 4139913.746 4822266.623 5247810.637 5372368.435 5082684.115 814144.1371 709848.2738 585596.4634 718370.4408 695262.7563 649221.2342 ATP 68410.34951 51785.70872 32302.71577 89054.42187 70670.45208 78805.16533 96028.99003 85118.30003 89657.62475 134627.9582 143203.8622 124222.5382 119981.0895 123423.6287 110153.6697 70051.03589 68968.31303 69110.55031 75167.01167 75612.79479 63652.65175 81513.93678 61244.58439 66176.55706 27490.3771 40527.8859 69707.45914 24435.76889 30871.76985 39237.83848 Beat-Nicotinamide adenine dinucleotide 1736862.27 1808864.739 1901318.88 1555948.007 1574305.434 1601215.562 2439864.948 2545383.581 2587868.546 1405814.343 1694407.099 1661074.622 1414102.556 1933424.336 1637061.183 960699.9906 1105829.324 1121692.875 764885.6136 764814.2576 705705.4952 984111.976 1009464.029 1080742.688 32939.2404 54696.15858 93478.52225 12321.57672 12498.06634 25167.60368 Citrulline 1399835.857 1374711.059 1409947.758 4491444.776 4466754.7 4479140.678 9309556.526 9512097.53 9791707.088 1295916.369 1395609.879 1384153.578 1651853.48 1750682.303 1703362.985 2358724.525 2367312.859 2307373.77 4682277.832 4753513.896 4631155.802 4571842.148 4705214.668 4691689.961 7498023.756 7733345.131 8048059.237 3881332.426 3772354.041 3988432.853 Cyclic Adenisone 3`,5` mono phosphate 56389.7219 29383.74788 41120.59116 61471.7104 64676.93444 60616.15922 40058.2566 30968.13642 33823.9805 145727.9151 79641.35041 81271.62475 114883.9637 129447.0576 92585.41025 161557.2488 180579.5039 170402.1771 50761.39282 82499.85784 56409.42794 49089.30956 46107.43451 20059.73698 63368.20066 47333.31385 43978.74945 55246.69589 55513.96364 57755.66222 Deoxyguanosine triphosphate (dGTP) 54146.61148 25936.29999 23771.28622 71487.09266 63239.99724 69314.14045 76396.16871 71576.03113 79014.68809 104516.2874 107558.845 109685.3458 89702.04707 106436.0609 92359.82735 55477.1066 45642.40688 43939.44503 53567.92591 51450.94726 51501.7479 54715.55054 48346.56454 54967.73967 19524.3643 31357.6235 57078.5401 17414.98446 23165.635 30818.10861 D-Glycero-D-Manopyranose-7-Phosphate 110344.8029 54262.3514 53653.40222 72722.72811 76190.13334 72204.42226 75318.87253 82928.6712 85175.03735 102999.7116 114546.8076 113962.5096 80730.44249 109901.9521 67940.70291 77864.09154 76126.38496 70090.18581 67215.20898 73925.56215 62367.48406 71715.05122 73124.12305 59259.46638 54453.70732 77523.75165 127369.3106 31555.08479 38413.55108 47167.26586 Dimethylmalate 21149.4929 12695.77023 10791.98838 22492.87914 23467.42996 24050.97941 27118.03527 28377.57556 29998.12696 23526.28107 25453.03297 24613.00143 20462.46514 21010.07611 19928.9033 16213.69411 15667.05121 15925.72155 17814.43987 18949.58817 15834.52064 20648.61171 18537.63034 20330.69873 4853.815876 4430.580826 3497.033566 1667.002965 3275.320747 3536.548033 D-Ribose-5`- monophosphate 51957.63973 48806.66643 48080.64377 264737.1326 258402.781 264954.6742 432073.9087 447818.7485 437340.1261 49127.61617 46522.09005 46236.82471 57313.88027 58243.03728 53684.92322 57617.5779 57554.78319 50609.99706 268032.9209 266069.1012 288185.9142 371359.8971 363658.741 350002.6651 215430.8531 200468.0858 236319.7827 138602.9404 130721.9247 125636.5379 Erythrose 4-phosphate 503464.5919 700522.5436 616520.9899 185535.1465 163428.1274 152637.8675 131202.3721 137673.3324 127795.9558 162740.0594 152813.3149 148378.9088 180367.2303 141592.4308 206266.7545 220420.5304 165331.6183 140670.7318 126901.0189 101337.7898 152083.4711 100860.7159 89820.77066 60108.01371 274542.2997 327076.8536 280661.3237 262306.6247 323857.3323 281766.7137 Formyl-methionine 356453.2071 258788.4608 361154.7012 199092.7476 196579.407 179344.4345 363155.4273 334925.5346 347419.8443 198218.7883 141875.544 151242.2239 189142.6704 349810.9009 173498.2115 212263.4171 215164.9248 208059.6191 118151.8361 151211.2272 168254.7761 201111.5126 207678.075 285283.1873 34147675.45 33088051.22 43013532.48 27780704.35 28686288.95 29767377.55 Fucose 1-phosphate 43541.76793 12668.78752 49677.27226 14641.87653 14494.74149 17775.74255 3825.999443 4296.264449 2589.528039 66645.47923 3900.195006 5749.003507 95691.98743 132972.0919 71050.82764 136305.2654 227163.8899 223918.882 7035.703875 65543.79917 53069.62088 2592.105684 2349.760955 3738.924248 116849.4412 96048.16871 103346.2123 136602.0273 110820.9335 101476.6154 Fumarate 23974.3728 28959.01451 29528.70459 22113.78671 22689.33185 23249.97489 21135.53129 24518.63547 23952.02209 19183.30728 24435.71307 25014.73767 23288.57127 24843.13659 22336.43643 27175.3089 33921.64965 34125.92908 32291.74128 34947.16796 30253.73695 27192.05418 25899.0746 27476.76828 11444.54565 16916.45986 12987.30526 11326.54552 6297.3096 9251.476719 Galactono-1,4-lactone 13748.69535 18131.56698 19746.21684 7692.615094 9999.75547 10113.3757 18273.62735 18644.43066 20965.40879 8979.689438 3527.619728 2712.68832 9379.483758 30282.83842 11193.83814 6750.394837 16370.56264 13913.60311 4260.812024 3953.974922 5350.528077 9850.919062 10194.82546 14346.88091 2386601.926 2345768.92 3071151.897 1959767.216 1922210.987 2096980.761 Galactosylglycerol 409977.3387 498456.5694 550725.369 568182.5403 565755.8219 464319.3139 483519.6706 485606.1527 482521.0354 273587.7757 282688.595 296485.2551 375338.1802 276158.3092 405515.3722 330721.0952 315101.8221 316658.0053 427917.2217 395785.1254 530361.4572 477422.1737 472962.7894 443981.9282 464740.5926 440204.4835 604779.0575 492312.1535 463243.7308 500713.5662 Gamma-AminoButyric Acid (GABA) 3184909.003 5554069.462 3873515.398 2966883.161 3056844.78 2853625.823 2001920.861 2415830.762 2743508.345 3570673.22 4787437.207 4745861.166 3115411.134 3486862.393 2996885.473 4382981.984 5025238.438 4611519.667 4533546.221 3388175.624 4383894.042 6017980.882 6624784.336 11042906.7 10342940.7 10759055.14 10218987.4 17479753.34 11352057.19 9257200.182 gamma-Glutamyl-beta-cyanoalanine 59103.3165 45856.57396 68928.74946 260560.9237 258436.9506 271020.4799 370049.6422 337895.6206 316451.8853 50942.48489 46015.06069 36861.59435 57614.10982 78279.45858 68657.24437 102689.1478 63155.89836 67927.70303 162999.9113 171622.4309 170947.5669 287368.0569 315503.7638 376120.8174 48273.29926 65760.62307 102842.6207 46075.59533 26299.79704 22939.96239 GlcNAc 297925.4141 224238.6121 265754.5089 223709.3892 243567.3885 219703.7597 170365.7752 183916.0309 164505.8819 241170.0241 143067.6477 113213.8167 320163.6719 386721.8838 258279.8576 317126.6643 448306.5267 404994.4148 215061.8537 344762.7285 387549.4142 212813.9109 222599.5061 251063.8948 927190.5832 945780.9275 781337.5349 1041060.065 831720.7221 851656.7772 GlcNAc-Ins-P 48871.50617 26956.08193 29782.25299 98682.45645 98019.81253 94328.48819 125479.4178 127565.1275 138524.6747 31622.54906 29502.80622 29728.88631 26262.62105 33786.57499 17859.18109 16971.54495 16460.72863 14955.71611 43516.50735 45786.01165 38599.49845 41653.28325 38786.83131 28330.39381 16417.13083 19628.41503 29914.62936 8732.463074 8456.881461 11821.86365 Glucosamine-6-phosphate 57002.99778 64234.35788 60111.31346 37116.3664 35802.16196 36871.93813 49573.3728 54262.58043 51589.51241 62852.48625 77694.56461 77769.13402 91781.90134 87457.82731 106926.9604 38671.87553 37076.48324 34408.64471 35009.19303 28471.60003 29946.78926 49354.41414 47945.23122 55280.00492 21785.90464 23229.57075 22290.89705 21224.06173 22545.53982 23268.6521 Glutathione Oxidized 26604.50336 14944.15384 11220.33633 37947.27039 44346.77415 41972.05878 44940.98351 42996.4484 43029.1767 42061.26205 44995.22169 44577.46696 35448.20585 41594.49195 29606.16945 24779.69178 25817.72253 22038.46769 31099.57472 31420.71929 23494.75282 30600.7866 31797.52401 36109.62252 5443.243726 9225.494744 20784.63617 5579.709236 7358.059419 9843.787304 Glutathione reduced 14701.92477 8747.549215 8335.223568 20857.6697 20416.00269 20562.23081 18935.17591 18915.64026 19546.1767 23183.34572 23423.90823 24501.99605 18498.5002 21133.70764 16043.85829 13071.17645 12909.50014 13358.28151 15551.36523 14946.69227 12782.829 17981.76808 17755.42294 17862.46608 5682.610463 7989.614832 13222.94768 9076.001212 11106.94249 11890.58941 glyceraldehyde3p/DHAP 10085.65152 10231.3525 13370.67664 8576.074484 6650.808895 5997.357396 8850.158568 8893.853981 8223.646551 7249.599668 6054.484893 6057.038234 8298.170817 7869.396074 7311.759293 10512.17496 9657.536207 9129.110922 8105.530519 10159.16086 11628.1927 8407.255254 7603.175485 3842.865799 100451.6287 91023.50606 85384.94315 98880.8748 77064.7981 79876.46396 Glyoxylic acid 177076.8678 210556.1474 190216.5784 267528.1581 259225.2931 257057.6612 318694.6305 301471.1744 268795.7116 199654.5776 195668.9066 190835.8888 196354.7655 186485.4096 191965.0545 123836.9905 129126.1555 112380.9225 214493.1489 214867.8941 201780.4642 230222.7248 205987.5248 249073.1555 128075.9902 154145.9211 137977.9712 126396.0755 121458.8788 131254.1178 Guanine 4984672.964 7707837.38 8201644.363 9235675.747 9272103.636 9093458.397 10577591.24 11538087.87 11878484.42 4307940.472 5499972.138 5233386.1 4100219.955 3781909.426 4838414.851 6975470.985 6741697.416 6603238.259 11586796.5 9528904.748 10567134.25 12657265.66 12133578.88 9119112.458 2176408.958 1792086.512 895926.6996 1261748.014 1524364.495 1549267.578 Guanosine 154918.1607 173342.8755 177530.1837 189418.3354 183582.2673 179579.4747 353394.7506 316602.9425 304636.162 144296.9393 126837.2631 114845.8421 148390.0609 155796.1084 145702.184 145953.5112 178290.4408 164201.1767 227065.4088 231555.8916 258024.0141 198169.8098 191616.7704 182855.6062 330245.4741 324913.4686 300693.4828 365924.5529 316181.6563 308230.0443 Histidine 24969225.12 21958738.45 22844026.28 31977820.48 31844771.13 31840398.13 23487388.98 23198654.67 22676913.67 24029846.52 23973928.37 24359659.69 24608235.6 26487457.24 23492772.12 21928793.3 21966107.37 21663118.81 21073156.1 22374597.41 21062650.3 13951542.44 14026473.92 13850383.77 22516587.45 23639380.28 26585827.15 19542462.12 19430936.82 20846093.63 Homoserine 4324971.337 3464663.926 3750940.606 9066289.836 9010526.77 8972011.519 11628423.61 11801749.77 11901242.6 3620645.933 3398545.416 3329996.977 3264687.172 3595329.677 2722133.312 2441017.198 2464646.273 2341418.912 5006555.003 5148938.46 4723852.62 4876336.734 4700919.479 4667942.47 2669292.506 2840526.583 3375603.62 2169502.348 1925285.757 2218525.687 Hypoxanthine 23365907.04 17337316.24 22660395.08 24680373.03 24705816.86 25046761.96 27282866.37 25156259.32 24238414.58 26136453.99 17466546.82 17424851.89 26744226.66 30258974.91 23849238.19 21240069.19 22425287.52 22510477.8 16900305.94 21311165.91 19616722.7 14157571.25 13328423.61 11914391.57 12116175.41 12831290.37 16856864.1 9988131.99 9104082.042 11052849.75 Imidazole acetaldehyde 2240970.27 2891014.334 2361518.344 3539587.718 3609187.831 3559380.49 3668952.129 4223285.348 4769712.367 2260226.532 3620887.359 3517947.756 2344290.679 1301159.881 2569722.752 1943862.379 1680680.079 1755493.094 3375392.023 2425212.596 2337586.11 3781803.082 3899879.389 4644183.648 1359152.432 994828.5968 452423.4681 835030.3484 1309656.039 1311584.893 L-Leucine 587993456.8 487134656.3 459438865.4 685433229.7 707571048.6 706543082.9 668798874.6 701457313.6 721588501.5 654863950.3 717648612.1 735310030.7 607513218.7 465780710 616469630.6 565775289.9 507444545.3 517968416.5 601417348.6 566886541.7 523457421.5 524933039.5 497834415.4 265899108.8 211174040.8 224367042.5 182821780.7 163601460.1 222177427 249751375.4 L-Tryptophan 5528377.883 3520458.23 3968096.712 5881872.39 5850631.628 5959330.952 6777652.948 6745843.096 6503486.518 7414574.594 6455694.797 6490140.923 7224484.728 7758044.949 6631796.686 5286531.96 5543186.457 5588152.596 4990401.836 5905381.696 4885254.006 4501679.212 4264685.358 3081644.708 3085006.764 3178358.747 4902705.968 1998604.291 2740945.251 3204283.485 lysine 39421215.17 40462338.9 40221219.4 49932259.79 49847693.4 49696251.39 46557643.92 47077731.36 47261248.35 34852936.94 38540543.25 38897641.69 34780754.97 33344909.66 33671010.51 33686039.32 32579782.32 32473723.27 40978795.67 38130341.25 37245368.96 42350795.89 41983041.71 44913043.28 27004114.79 26334547.33 26345380.69 24171157.7 25426088.39 26603744.37 Manninotriose 4588.200026 1311.759978 3893.64811 27144.8303 29447.38655 30284.67572 115001.2429 98405.93747 94240.03076 15805.63644 10639.88361 8777.27046 16996.03724 27744.96286 15029.6019 6864.993733 6876.116119 6815.064535 44994.78101 70477.47879 62693.06351 39624.10498 39210.00307 36714.69258 3748447.455 3805841.26 4156910.5 2221499.23 2155205.066 2319136.186 Mannosylglycerate 74672.63034 49938.70756 67536.96017 72468.37245 65007.34343 73088.81328 191399.7829 171186.9984 169029.8323 88590.81268 57750.27159 56975.41802 97841.86502 109606.5712 87078.63686 18506.99714 10804.88788 15746.87299 20784.91091 29978.5774 24933.3644 8116.372975 9820.067818 2205.546135 30852.50062 30841.16764 42125.37336 35782.78902 27280.50457 31147.53158 Methionine 24566573.27 32736435.41 25684344.1 37713965 39116997.78 38295235.05 39209570.02 45030164.58 50335907.11 23677694.35 38636663.27 38346599.81 24468169.68 13514224.55 26807764.22 19969072.51 17314299.3 17682992.61 34627234.87 24237219.85 23661196.66 37841634.2 38791444.84 48122856.02 13133221.34 9850553.316 4300544.219 7782107.251 12793595.85 12767646.45 Methionine Sulfoxide 526731.2367 249080.2912 216498.5536 1233275.724 1257849.823 1237709.287 1467123.383 1471864.063 1538330.483 315296.1463 325617.0756 332948.1385 273985.2204 346526.7632 231520.1137 554529.8485 534808.331 517733.8597 970393.2747 992233.0168 737503.3106 1053722.858 1020080.145 1100279.731 73845.72186 102984.8575 174028.2446 61121.26349 69184.26883 88615.2211 Methylglyoxal 32418.9552 33136.50516 29316.46363 40837.89558 50506.79875 51201.88911 60368.70763 61965.55138 65283.42376 39981.44906 46711.92911 44592.65527 51217.7208 55471.2248 49947.1477 30259.91353 28331.52546 26083.03751 45475.87578 52944.93648 43759.62775 51756.41856 47853.86368 56839.24046 48996.48944 52083.91882 51962.64879 35548.07379 42181.52606 44871.43641 Methylhistidine 170012.8722 111481.3984 102735.6003 242014.411 209745.8716 199370.2521 146958.2974 149232.9503 144248.6418 111084.7731 114435.0226 110163.7217 108903.9781 108731.7276 95084.97348 88928.47724 84648.30546 83310.85862 88701.83114 94197.38234 93479.09877 102951.1441 95607.51902 104001.8942 47330.07661 62913.83034 79257.21666 49435.46614 48952.88074 56797.24606 N-Acetyl-D-glucosamine phosphate 525734.8994 570215.0842 549728.2828 317231.4968 310228.4138 311853.6362 388589.5686 374932.5632 375513.2321 493290.1003 558327.3972 557218.3034 507334.384 566553.3308 542799.997 786118.3625 801594.4476 838355.8577 353622.9485 325853.189 357894.617 356840.7712 388420.7684 374290.0624 894911.3046 797568.4601 634097.5089 674685.141 622177.4705 503570.858 NE-acetyl-L-lysine 808525.1402 841985.8635 852435.5097 2317605.206 2282554.361 2314933.801 2177645.659 2155836.324 2182859.625 926333.0654 918337.931 911592.0549 726685.273 778854.1678 718032.4142 534631.6644 529120.8348 522960.9463 1441619.048 1434525.263 1506194.865 1618686.014 1630111.196 1620808.97 2789931.048 2759660.802 2795231.267 2048379.678 1853553.905 2006334.205 N'-Formylkynurenine 987008.9723 706767.9079 932003.8872 1654239.39 1623378.473 1631997.03 1719070.219 1636906.169 1488314.01 255082.9898 226868.6221 229402.9881 234066.1384 214047.6765 235689.1164 916334.197 898177.4978 893583.0244 1149385.323 1486213.933 1325881.928 979368.1774 915035.4053 409184.2556 134537.6442 114258.7794 92271.2725 92019.8104 102915.8323 113186.0886 Nicotinic acid 4500970.195 2051077.593 3376463.372 3124779.235 3027819 2913955.702 2573853.963 2285814.616 1991652.533 4384358.636 2328387.584 2370848.359 3929669.266 5316021.005 3435078.961 5072480.583 5590021.176 5541843.678 2057355.179 3069484.966 2715818.914 1517876.386 1328552.175 510450.8112 2324029.04 2531355.403 3702103.33 2157845.028 2021123.149 2271529.638 Ornithine 8433271.933 10977198.27 11363414.86 29833926.48 29972570.14 29460211.04 60504871.32 62444830.51 62386520.36 8587794.534 8201395.581 8252768.893 10499453.74 8933975.503 10254845.21 8278190.174 7774434.798 7610660.889 40140863.65 35676974.23 36066234.34 68780236.42 67129924.1 72219220.56 16310655.42 14357129.48 11978108.39 16397518.89 16763493.09 16692496.2 Phenylalanine 137118758.2 76071215.93 91860784.85 164590379.2 164786124.2 168161642.6 196081751.9 184785860.8 171461868.7 177173814.7 130202895.3 133340191.5 172195327.1 160365656.8 162462610 136870670.4 134868912.3 136120128.8 106741118.9 141973299.2 117475466.8 90299091.91 80987712.93 36930959.26 39007849.61 48843980.29 62967166.79 31090114.04 44697657 53979686.05 Phosphopantothenate 137236.1666 116453.9954 139002.4129 96634.36735 87729.63269 86377.67378 65141.03814 57325.87794 53391.85172 129645.3102 99629.77838 95090.73374 120155.1007 151508.9173 115283.5991 102211.8423 103664.6503 105491.3031 68128.9 77165.95158 85428.74088 44185.04778 42073.20528 32696.75418 21144.83611 17731.43451 13905.80048 14017.91111 13649.75704 12882.75229 Proline 26760582.17 25281272.03 26104985.8 43997356.43 43617269.01 42313387.91 38106404.82 38911766.04 39068486.74 33879251.52 34124090.32 33486641.55 32727469.25 32881502.83 31715535.47 28997130.16 28865344.82 29097602.39 39542221.08 40322433.14 39067411.51 28671209.9 28774973.97 29667426.24 21862515.46 21316795.75 21797095.04 20607259.86 18176088.76 20417211.85 Propanoyl phosphate 411480.2178 242716.3744 363205.8045 220588.3277 203166.0693 200289.1081 177354.2927 156677.9271 117948.1924 242780.8451 118301.531 112518.2218 223007.4436 264804.6822 199489.919 458532.8981 520054.0027 491117.6059 127681.1036 226799.9408 206628.7295 118802.5787 106051.5291 116986.1178 171972.7235 161063.8369 137396.2736 131223.7279 128284.5212 139720.7465 Pyrrole-2-carboxylate 2484716.446 1492206.138 1513456.214 2033103.158 2155658.001 2007252.86 2114605.651 2167162.206 2072485.392 2390976.133 2401258.897 2456880.511 2022970.704 2403438.417 1847093.68 1935964.464 1901577.921 1859802.038 1808740.927 1931696.182 1724155.09 1665055.899 1627814.33 1134894.02 1516440.169 1852523.814 2439681.047 1149211.954 1261013.338 1418073.966 S-(5`-adenosyl) methionine chloride dihydrochloride 3536.039272 4560.011925 4947.916509 56917.44306 56031.92391 55854.28735 112209.7606 119126.491 124274.0178 4593.604368 5211.161376 4864.005976 4636.053443 4832.211635 5599.849604 6844.520805 6904.198594 4952.323045 70381.94379 64666.18968 71343.7746 122702.6879 116656.6272 123151.3038 34365.90804 35604.25253 38415.58465 22878.49266 22973.3067 27302.49943 Saccharopine 263465.4949 115828.3581 84462.95771 381885.1654 386582.1957 388297.1289 471060.0942 465683.2686 489205.3746 436301.3505 473368.0137 473945.0966 366589.3749 479139.6337 334368.1077 255415.3622 237138.3941 246065.9655 312517.9526 316753.667 233400.3321 351917.5937 332076.8221 373074.6931 53473.36588 93231.48161 188322.3421 34555.08209 57619.98484 79766.39676 S-Adenosylmethionine 55193.25682 60188.89853 55749.12733 109394.0605 102941.4584 114353.7691 274469.5128 289117.313 290926.1175 87875.29927 123370.4857 122386.6026 94710.05502 87911.13287 106460.2742 69943.79205 67281.81457 68318.43906 76185.87811 60938.56702 70998.79503 72865.4466 69400.48931 81310.31206 122282.6405 127672.4325 120299.2776 154547.8966 158982.2995 169779.8774 Serine 351899.9422 282173.0297 263495.502 255486.5244 258246.3808 260003.3606 365873.8457 359506.9647 356994.427 303262.9535 297069.2712 304004.4409 298929.1056 374756.132 322240.2426 350641.7027 353564.2253 342829.5275 240803.0772 267263.1902 250394.5563 258590.6736 258271.908 263073.4326 306472.7656 281934.4354 305518.663 298540.6342 255087.8937 260349.092 Succinyl-2,6-diamonipimelate 1026000.849 1029477.679 1049795.429 1619921.557 1592797.569 1588462.437 2417261.747 2414754.457 2415142.109 733349.5166 735032.1754 731237.4167 662301.1869 716800.7578 670331.6923 770179.637 756757.5084 736115.6917 1133046.546 1121652.968 1092696.535 1277805.808 1225281.224 1219891.823 601214.8531 607234.9431 650535.0823 508327.9354 470424.0554 509313.996 Threonine 4168595.802 3351206.155 3680299.881 8982066.679 8906009.734 8868654.558 11439273.19 11673720.34 11775444.04 3529368.155 3277048.871 3282518.933 3177586.517 3566007.475 2675208.756 2378741.555 2402329.929 2248647.129 4923621.957 5035539.771 4629920.802 4797049.641 4629286.078 4590408.862 2607814.934 2780401.256 3239600.862 2089578.512 1847606.982 2147127.75 Tyrosine 9812425.914 9000039.008 8899283.46 15975617.6 16437339.34 16269372.11 17595227.49 18499403.48 18490947.42 11704381.17 12809937.11 12849462.15 11411247.96 8979742.516 11290017.2 10561948.19 9362595.446 9515094.101 14123290.02 13784932.9 14219633.57 14101028.91 13798543.84 8430030.83 8184373.59 7706164.482 6011513.145 6589372.898 7137416.765 7828859.832 Urea 18647007 14619077.14 20862946.54 39555880.63 28621831.37 22704312.38 59685311.73 38207853.35 40736443.53 16701629.81 10568928.4 5643469.738 19727290.93 20428397.25 17137043.47 13333473.89 13575568.28 12007783.74 27021206.77 23360119.94 24028310.53 36683045.95 34611477.76 24856115.47 2525984.903 4252060.777 6468203.688 3216329.909 3856601.432 4601071.764 Valine 20248629.79 43336557.71 25621482.04 31021395.2 34712013.15 32089387.67 24312327.63 32824393.42 42220838.65 22313191.39 67400471.39 66541543.25 20189337.89 8480281.716 27232498.46 29500190.66 19612776.92 21371875.43 54649218.39 26723022.27 28390963.15 57068900.97 62522567.8 96771882.14 8184473.112 7123037.77 11219969.9 8316146.278 8424213.195 8181755.747 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