#METABOLOMICS WORKBENCH bsmith8_20250327_095559 DATATRACK_ID:5797 STUDY_ID:ST003836 ANALYSIS_ID:AN006300 PROJECT_ID:PR002396 VERSION 1 CREATED_ON April 2, 2025, 5:31 am #PROJECT PR:PROJECT_TITLE 13C taurine tracing in K562 human leukemia cells PR:PROJECT_SUMMARY We traced 13C taurine in K562 human leukemia cells. Briefly K562 cells were PR:PROJECT_SUMMARY cultured in serum free RPMI-1640 supplemented with 200uM taurine (1,2 13C2, 98%) PR:PROJECT_SUMMARY or no taurine for 24 h. Untargeted metabolomic analysis was carried out to PR:PROJECT_SUMMARY determine direct incorporation of taurine into any cellular metabolite. PR:INSTITUTE University of Rochester Medical Center PR:LAST_NAME Smith PR:FIRST_NAME Bradley PR:ADDRESS 575 Elmwood Ave, Rochester, NY, 14620 PR:EMAIL bradley_smith@urmc.rochester.edu PR:PHONE 5852756645 #STUDY ST:STUDY_TITLE 13C taurine tracing in K562 human leukemia cells ST:STUDY_SUMMARY We traced 13C taurine in K562 human leukemia cells. Briefly K562 cells were ST:STUDY_SUMMARY cultured in serum free RPMI-1640 supplemented with 200uM taurine (1,2 13C2, 98%) ST:STUDY_SUMMARY or no taurine for 24 h. Untargeted metabolomic analysis was carried out to ST:STUDY_SUMMARY determine direct incorporation of taurine into any cellular metabolite. ST:INSTITUTE University of Rochester Medical Center ST:LAST_NAME Smith ST:FIRST_NAME Bradley ST:ADDRESS 575 Elmwood Ave, Rochester, NY, 14620 ST:EMAIL bradley_smith@urmc.rochester.edu ST:PHONE 5852756645 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - K562_C13_Taurine_6 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_6 SUBJECT_SAMPLE_FACTORS - K562_C13_Taurine_7 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_7 SUBJECT_SAMPLE_FACTORS - K562_C13_Taurine_8 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_8 SUBJECT_SAMPLE_FACTORS - K562_C13_Taurine_9 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_9 SUBJECT_SAMPLE_FACTORS - K562_C13_Taurine_10 Sample source:leukemia cells | Treatment:C13 Taurine RAW_FILE_NAME(Raw_File_Name)=K562_C13_Taurine_241014_10 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_1 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_1 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_2 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_2 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_3 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_3 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_4 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_4 SUBJECT_SAMPLE_FACTORS - K562_unlabeled_5 Sample source:leukemia cells | Treatment:unlabeled RAW_FILE_NAME(Raw_File_Name)=K562_unlabeled_241014_5 #COLLECTION CO:COLLECTION_SUMMARY K562 cells were cultured in serum free RPMI-1640 media in 6 well plates for 48 CO:COLLECTION_SUMMARY h. The cells were then cultured in serum free RPMI-1640 supplemented with 200mM CO:COLLECTION_SUMMARY taurine (1,2 13C2, 98%; Cambridge Isotope Labs) or no additional taurine for 24 CO:COLLECTION_SUMMARY h. The cells were washed with PBS containing 5mM glucose and centrifuged at CO:COLLECTION_SUMMARY 3000g, and snap frozen. CO:SAMPLE_TYPE Leukemia cells #TREATMENT TR:TREATMENT_SUMMARY K562 cells were cultured in serum free RPMI-1640 media in 6 well plates for 48 TR:TREATMENT_SUMMARY h. The cells were then cultured in serum free RPMI-1640 supplemented with 200mM TR:TREATMENT_SUMMARY taurine (1,2 13C2, 98%; Cambridge Isotope Labs) or no additional taurine for 24 TR:TREATMENT_SUMMARY h. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen cell pellets were resuspended at 2 million cells per 1 ml of 80% MeOH via SP:SAMPLEPREP_SUMMARY vortexing, transferred to -80C for 30min and then regular ice for 30 minutes SP:SAMPLEPREP_SUMMARY with vortexing every 10 minutes. Next, samples were centrifuged at 17,000x g for SP:SAMPLEPREP_SUMMARY 10 minutes and 90% of supernatant was dried down in a vacuum evaporator SP:SAMPLEPREP_SUMMARY (Thermo). Samples were reconstituted in 50% acetonitrile (A955, Fisher SP:SAMPLEPREP_SUMMARY Scientific), at a volume equal to 10% of dried down volume, and transferred to SP:SAMPLEPREP_SUMMARY glass vials for LC/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters XBridge XP BEH Amide (150 mm x 2.1 mm, 2.5 µm CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.125% formic acid CH:SOLVENT_B 90% acetonitrile/10% water; 10 mM ammonium formate; 0.125% formic acid CH:FLOW_GRADIENT 0 minutes, 100% B; 2 minutes, 100% B; 3 minutes, 90% B; 5 minutes, 90% CH:FLOW_GRADIENT B; 6 minutes, 85% B; 7 minutes, 85% B; 8 minutes, 75% B; 9 minutes, 75% CH:FLOW_GRADIENT B; 10 minutes, 55% B; 12 minutes, 55% B; 13 minutes, 35%, 20 minutes, CH:FLOW_GRADIENT 35% B; 20.1 minutes, 35% B; 20.6 minutes, 100% B; 22.2 minutes, 100% B CH:FLOW_RATE 150 μl min−1 for first 22.7 minutes, then 150 μl min−1 for 22.7 to 28 CH:FLOW_RATE minutes CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS For MS analysis, the H-ESI source was operated in positive mode at spray voltage MS:MS_COMMENTS 3500 with the following parameters: sheath gas 35 au, aux gas 7 au, sweep gas 0 MS:MS_COMMENTS au, ion transfer tube temperature 320 C, vaporizer temperature 275 C, mass range MS:MS_COMMENTS 70 to 1000 m/z, full scan MS1 mass resolution of 120,000 FWHM, RF lens at 70%, MS:MS_COMMENTS and standard automatic gain control (AGC). Thermo XCalibur was used for data MS:MS_COMMENTS acquisition. Thermo Compound Discoverer was used for data processing and feature MS:MS_COMMENTS assignment and annotations were made via peak matching to chemical standards. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area MS_METABOLITE_DATA_START Samples K562_C13_Taurine_6 K562_C13_Taurine_7 K562_C13_Taurine_8 K562_C13_Taurine_9 K562_C13_Taurine_10 K562_unlabeled_1 K562_unlabeled_2 K562_unlabeled_3 K562_unlabeled_4 K562_unlabeled_5 Factors Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:C13 Taurine Sample source:leukemia cells | Treatment:unlabeled Sample source:leukemia cells | Treatment:unlabeled Sample source:leukemia cells | Treatment:unlabeled Sample source:leukemia cells | Treatment:unlabeled Sample source:leukemia cells | Treatment:unlabeled 4-guanidinobutanoate_M+0 36152554.25 42442896.68 32368738.51 41277818.9 32512527.51 62252411.35 63203145.62 92923216.34 73193993.09 78724948.67 4-guanidinobutanoate_M+1 0 0 0 0 0 0 0 0 0 0 4-guanidinobutanoate_M+2 0 0 0 0 0 0 0 0 0 0 4-imidazoleacetate_M+0 1535858.823 1665336.672 1344850.353 1816510.228 1474973.978 1943907.621 2060142.95 3274796.931 2292674.321 2691933.049 4-imidazoleacetate_M+1 0 0 0 0 0 0 0 0 0 0 4-imidazoleacetate_M+2 0 0 0 0 0 0 0 0 0 0 adenine_M+0 19866496.26 34388697.83 27822113.18 25279941.43 23512247.15 42929370.65 44057556.06 35629158.11 36599707.77 33137144.55 adenine_M+1 0 0 0 0 0 0 0 0 0 0 adenine_M+2 0 0 0 0 0 0 0 0 0 0 adenosine-monophosphate_M+0 31344828.64 38829546.64 40237099.36 41580704.15 41380445.62 36994141.03 43894692.53 51024557.18 38100551.65 30658022.33 adenosine-monophosphate_M+1 0 0 0 0 0 0 0 0 0 0 adenosine-monophosphate_M+2 0 0 0 0 0 0 0 0 0 0 arginine_M+0 940091745.8 1059615128 957847425.1 1100340065 897655096.9 1097100468 1160925048 1315907603 1182597986 1182387117 arginine_M+1 4097654.682 4734887.806 4488249.165 4814745.805 3779185.92 5241771.917 5167434.313 5490843.504 5509103.625 4860235.681 arginine_M+2 0 0 0 0 0 0 0 0 0 0 asparagine_M+0 177181646.8 221324680.7 189940455.1 223507116.8 181834209.4 241173857.5 261674148 299623029.8 262108230.2 266502947.5 asparagine_M+1 0 0 0 0 0 0 0 0 0 0 asparagine_M+2 0 0 0 0 0 0 0 0 0 0 aspartate_M+0 4830953.282 5616405.66 4799413.237 5354498.267 4785578.492 5041959.051 4804143.096 6150682.826 5104656.663 5417717.682 aspartate_M+1 0 0 0 0 0 0 0 0 0 0 aspartate_M+2 0 0 0 0 0 0 0 0 0 0 beta-nicotinamide adenine dinucleotide_M+0 396893266 460327942.7 405638886.9 460221373 395240414.6 438213693.8 483396338.1 499968449.4 466447577.7 471202262.9 beta-nicotinamide adenine dinucleotide_M+1 0 0 0 0 0 0 0 0 0 0 beta-nicotinamide adenine dinucleotide_M+2 0 0 0 0 0 0 0 0 0 0 biotin_M+0 41058798.97 55423909.36 45874234.43 71710863 46100524.83 43146857.17 63753249.98 60730950.94 54541678.83 53515245.19 biotin_M+1 0 0 0 0 0 0 0 0 0 0 biotin_M+2 0 0 0 0 0 0 0 0 0 0 cdp-ethanolamine_M+0 52937225.61 65742766.4 57657038.84 66972077.22 54636930.29 66404133.07 73306798.38 76926970.92 69500951.19 70538327.47 cdp-ethanolamine_M+1 0 0 0 0 0 0 0 0 0 0 cdp-ethanolamine_M+2 0 0 0 0 0 0 0 0 0 0 creatinine_M+0 50728112.41 41687006.73 31665935.98 45565555.89 30456731.05 36168782.61 41867821.36 35789872.11 45421261.47 44350994.83 creatinine_M+1 0 0 0 0 0 0 0 0 0 0 creatinine_M+2 0 0 0 0 0 0 0 0 0 0 cystathionine_M+0 41851622.51 53022291.45 44817918.88 52151449.72 42841508.44 57672122.38 63756190.41 65185510.29 61501583 61600316.16 cystathionine_M+1 0 0 0 0 0 0 0 0 0 0 cystathionine_M+2 0 0 0 0 0 0 0 0 0 0 cystine_M+0 336871.5173 935425.9793 623803.0463 795759.8249 531169.2209 1686977.835 1750118.999 2487993.211 1808532.55 2422388.644 cystine_M+1 0 0 0 0 0 0 0 0 0 0 cystine_M+2 0 0 0 0 0 0 0 0 0 0 cytidine monophosphate_M+0 9934455.562 12411724.47 10638513.33 12062856.25 10202032.8 12158711.99 13752805.39 14898102.83 13232656.33 13677398.98 cytidine monophosphate_M+1 0 0 0 0 0 0 0 0 0 0 cytidine monophosphate_M+2 0 0 0 0 0 0 0 0 0 0 cytidine_M+0 1547553.085 2238738.966 2194777.406 2587262.707 2121169.493 2799171.969 3244625.95 3419086.217 3121999.261 2692515.94 cytidine_M+1 0 7413.272748 0 8292.198136 0 17713.8648 0 0 0 0 cytidine_M+2 0 0 0 0 0 0 0 0 0 0 deoxycarnitine_M+0 118950097.9 134817924.1 111273169.3 138155174.2 111079369.3 142434164.6 152935596.9 205096441.7 168157134.7 171849029.1 deoxycarnitine_M+1 0 0 0 0 0 0 0 0 0 0 deoxycarnitine_M+2 0 0 0 0 0 0 0 0 0 0 fad_M+0 2726110.931 3126159.945 2960004.636 3232420.889 3239879.729 3142612.58 3201334.679 4334528.177 3597962.421 3352869.864 fad_M+1 0 0 0 0 0 0 0 0 0 0 fad_M+2 0 0 0 0 0 0 0 0 0 0 glutamine_M+0 360233517.2 445494022.6 385582057.1 452414405.8 370038816 458736129 489934188 525596439.7 484475107.6 491732268.8 glutamine_M+1 0 0 265671.7976 0 0 0 0 0 0 0 glutamine_M+2 0 0 0 0 0 0 0 0 0 0 glutathione (reduced)_M+0 915941723.9 1173826811 996236081.6 1163634161 1014004479 1172009345 1264652744 1464170488 1273908448 1328805955 glutathione (reduced)_M+1 0 0 0 0 0 0 0 0 0 0 glutathione (reduced)_M+2 0 0 0 0 0 0 0 0 0 0 guanosine diphosphate mannose_M+0 1961566.05 3231072.264 2676981.188 3227180.851 2464460.257 2611185.764 3269787.882 3256104.781 2855529.029 2663796.221 guanosine diphosphate mannose_M+1 0 0 0 0 0 0 0 0 0 0 guanosine diphosphate mannose_M+2 0 948958.3083 606417.8038 953332.9963 928312.7727 0 1022261.139 1559740.1 0 1093218.753 guanosine monophosphate_M+0 4553447.38 5280111.387 5599401.074 6095877.749 5798474.766 6613009.777 7423898.589 8107981.289 6252330.081 5260051.539 guanosine monophosphate_M+1 0 0 0 0 0 0 0 0 0 0 guanosine monophosphate_M+2 0 0 0 0 0 0 0 0 0 0 histidine_M+0 150144869.4 165515461.3 140518856 164048500.9 144857578.5 180014577.9 174875926.7 239609533.4 206422492.3 210773931 histidine_M+1 0 138519.9729 0 0 0 0 0 275512.2772 0 0 histidine_M+2 0 0 0 0 0 0 0 0 0 0 hypotaurine_M+0 19258842.78 24585234.76 20403358.84 24283900.3 19493672.24 35989146.58 38042506.65 43137188.43 38895627.88 40887997.56 hypotaurine_M+1 0 0 0 0 0 0 0 0 0 0 hypotaurine_M+2 0 0 0 0 0 0 0 0 0 0 inosine-monophosphate_M+0 11998706.62 14118850.76 12281372.43 14637011.38 12930358.24 10230810.4 11416558.88 12272815.23 13268774.75 11798521.21 inosine-monophosphate_M+1 0 0 0 0 0 0 0 0 0 0 inosine-monophosphate_M+2 0 0 0 0 0 0 0 0 0 0 isoleucine_M+0 539278809 665874166.5 577134500.6 702648572.5 551106147.9 717394747.7 760341965.6 874059126.3 773301239.5 784016756.2 isoleucine_M+1 585294.4727 442973.9065 1317269.189 409245.4094 449360.9897 876885.4978 1810941.103 1635202.403 2457224.715 680084.8689 isoleucine_M+2 0 0 0 0 0 0 0 0 0 0 l-alanine_M+0 4929730.5 6585887.5 5144062.5 6784097.5 5009964 8443515 8952335 10371773 9541147 9008388 l-alanine_M+1 0 0 0 0 0 0 0 0 0 0 l-alanine_M+2 0 0 0 0 0 0 0 0 0 0 leucine_M+0 547446604.7 678497280.3 593547023.2 703957015.7 551980879 727861459.1 739951676.8 855818198.8 781162705.5 810207955.6 leucine_M+1 279901.439 53016.99838 782869.366 371471.6769 229283.2214 1197086.961 319306.8769 1203895.984 794632.4936 766427.8602 leucine_M+2 0 0 0 0 0 0 0 0 0 0 lipoamide_M+0 2772423.526 1868963.789 2161288.408 1997598.681 1840523.651 2497072.64 2019690.013 2273117.046 2202624.545 2164605.249 lipoamide_M+1 0 0 0 0 0 0 0 0 0 0 lipoamide_M+2 0 0 0 0 0 0 0 0 0 0 l-ornithine_M+0 37042479.46 47108138.54 39245503.57 48301127.33 36155924.3 55641484.21 58098105.87 65677535.84 58098755.15 58594181.77 l-ornithine_M+1 0 0 0 0 0 0 0 0 0 0 l-ornithine_M+2 0 0 0 0 0 0 0 0 0 0 l-tyrosine methyl ester_M+0 9937398.814 10766412.78 11063662.79 10581609.82 10633421.22 12699097.68 11416102.09 14294257.72 12425960.64 12405430.77 l-tyrosine methyl ester_M+1 0 0 0 60497.08166 0 0 0 22683.77212 89077.42444 0 l-tyrosine methyl ester_M+2 0 0 0 0 0 0 0 0 0 0 n,n,n-trimethyllysine_M+0 6316291.01 7494801.877 6088764.721 7172220.705 6233049.48 8236221.956 7867687.997 11375150.75 9151675.09 10038356.45 n,n,n-trimethyllysine_M+1 0 0 0 0 1077.02971 0 0 0 0 0 n,n,n-trimethyllysine_M+2 0 0 0 0 0 0 0 0 0 0 n,n-dimethylarginine_M+0 66339493.53 79119205.84 65415536.18 75527397.31 66287395.49 87878900.58 92370267.07 116713498.3 97355841.79 101414746.9 n,n-dimethylarginine_M+1 0 0 0 0 0 0 0 0 0 0 n,n-dimethylarginine_M+2 0 0 0 0 0 0 0 0 0 0 nicotinamide_M+0 78531291.43 71215416.36 78098081.74 80816097.54 76874392.44 61271748.4 64256728 82900405.02 70800964.71 75425780.94 nicotinamide_M+1 0 0 0 0 0 0 0 0 0 0 nicotinamide_M+2 0 0 0 0 0 0 0 0 0 0 o-acetylcarnitine_M+0 741954426.1 879093853.7 758758828.6 969057460.8 740578825 1091644885 1100993340 1271058409 1205562547 1126962181 o-acetylcarnitine_M+1 399383.7672 44401.49267 37404.4789 417390.4569 270447.2495 165018.0882 0 130425.59 238006.7404 1314284.792 o-acetylcarnitine_M+2 0 0 0 0 0 0 0 0 0 0 phosphorylcholine_M+0 206168385.1 247142886.4 199526512.7 238419696.1 197401248.1 277224569.7 286123308.4 377997727.6 335052459.1 335884989.9 phosphorylcholine_M+1 0 0 0 0 0 0 0 0 0 0 phosphorylcholine_M+2 0 0 0 0 0 0 0 0 0 0 proline_M+0 911639689.6 1176511522 914509837.2 1143421200 888736065.6 1433842681 1365731887 1548068254 1394789975 1489347725 proline_M+1 0 0 103598.1595 394146.7552 0 428106.7718 95610.75251 739638.88 382249.719 533875.9998 proline_M+2 0 0 0 0 0 0 0 0 0 0 pyridoxal_M+0 31826502.68 18894348.01 19330927.52 11854271.18 18823603.16 15808463.23 11938976.03 21025998.01 16099942.96 16821454.05 pyridoxal_M+1 0 0 0 0 0 0 0 0 0 0 pyridoxal_M+2 0 0 0 0 0 0 0 0 0 0 s-adenosylhomocysteine_M+0 27608535.24 31626178.54 30930464.5 31106557.4 29592067.74 33769782.87 33607914.27 34851145.07 34762062.98 36702228.66 s-adenosylhomocysteine_M+1 0 0 0 0 0 0 0 0 0 0 s-adenosylhomocysteine_M+2 0 0 0 0 0 0 0 0 0 0 thiamine_M+0 588749823.8 696161496.2 600297309.1 733413279 576088350.2 734112634.9 778749372.7 920108611 810019902.3 803544264.7 thiamine_M+1 0 0 0 0 0 0 0 0 0 0 thiamine_M+2 0 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m+0 Formula m+0 KEGG ID/CSID 4-guanidinobutanoate_M+0 C5H11N3O2 C01035 4-guanidinobutanoate_M+1 C5H11N3O2 C01035 4-guanidinobutanoate_M+2 C5H11N3O2 C01035 4-imidazoleacetate_M+0 C5H6N2O2 C02835 4-imidazoleacetate_M+1 C5H6N2O2 C02835 4-imidazoleacetate_M+2 C5H6N2O2 C02835 adenine_M+0 C5H5N5 C00147 adenine_M+1 C5H5N5 C00147 adenine_M+2 C5H5N5 C00147 adenosine-monophosphate_M+0 C10H14N5O7P C00020 adenosine-monophosphate_M+1 C10H14N5O7P C00020 adenosine-monophosphate_M+2 C10H14N5O7P C00020 arginine_M+0 C6H14N4O2 C00062 arginine_M+1 C6H14N4O2 C00062 arginine_M+2 C6H14N4O2 C00062 asparagine_M+0 C4H8N2O3 C00152 asparagine_M+1 C4H8N2O3 C00152 asparagine_M+2 C4H8N2O3 C00152 aspartate_M+0 C4H7NO4 C00049 aspartate_M+1 C4H7NO4 C00049 aspartate_M+2 C4H7NO4 C00049 beta-nicotinamide adenine dinucleotide_M+0 C21H27N7O14P2 C00003 beta-nicotinamide adenine dinucleotide_M+1 C21H27N7O14P2 C00003 beta-nicotinamide adenine dinucleotide_M+2 C21H27N7O14P2 C00003 biotin_M+0 C10H16N2O3S C00120 biotin_M+1 C10H16N2O3S C00120 biotin_M+2 C10H16N2O3S C00120 cdp-ethanolamine_M+0 C11H20N4O11P2 C00570 cdp-ethanolamine_M+1 C11H20N4O11P2 C00570 cdp-ethanolamine_M+2 C11H20N4O11P2 C00570 creatinine_M+0 C4H7N3O C00791 creatinine_M+1 C4H7N3O C00791 creatinine_M+2 C4H7N3O C00791 cystathionine_M+0 C7H14N2O4S C02291 cystathionine_M+1 C7H14N2O4S C02291 cystathionine_M+2 C7H14N2O4S C02291 cystine_M+0 C6H12N2O4S2 C00491 cystine_M+1 C6H12N2O4S2 C00491 cystine_M+2 C6H12N2O4S2 C00491 cytidine monophosphate_M+0 C9H14N3O8P C00055 cytidine monophosphate_M+1 C9H14N3O8P C00055 cytidine monophosphate_M+2 C9H14N3O8P C00055 cytidine_M+0 C9H13N3O5 C00475 cytidine_M+1 C9H13N3O5 C00475 cytidine_M+2 C9H13N3O5 C00475 deoxycarnitine_M+0 C7H15NO2 C01181 deoxycarnitine_M+1 C7H15NO2 C01181 deoxycarnitine_M+2 C7H15NO2 C01181 fad_M+0 C27H33N9O15P2 C00016 fad_M+1 C27H33N9O15P2 C00016 fad_M+2 C27H33N9O15P2 C00016 glutamine_M+0 C5H10N2O3 C00064 glutamine_M+1 C5H10N2O3 C00064 glutamine_M+2 C5H10N2O3 C00064 glutathione (reduced)_M+0 C10H17N3O6S C00051 glutathione (reduced)_M+1 C10H17N3O6S C00051 glutathione (reduced)_M+2 C10H17N3O6S C00051 guanosine diphosphate mannose_M+0 C16H25N5O16P2 C00096 guanosine diphosphate mannose_M+1 C16H25N5O16P2 C00096 guanosine diphosphate mannose_M+2 C16H25N5O16P2 C00096 guanosine monophosphate_M+0 C10H14N5O8P C00144 guanosine monophosphate_M+1 C10H14N5O8P C00144 guanosine monophosphate_M+2 C10H14N5O8P C00144 histidine_M+0 C6H9N3O2 C00135 histidine_M+1 C6H9N3O2 C00135 histidine_M+2 C6H9N3O2 C00135 hypotaurine_M+0 C2H7NO2S C00519 hypotaurine_M+1 C2H7NO2S C00519 hypotaurine_M+2 C2H7NO2S C00519 inosine-monophosphate_M+0 C10H13N4O8P C00130 inosine-monophosphate_M+1 C10H13N4O8P C00130 inosine-monophosphate_M+2 C10H13N4O8P C00130 isoleucine_M+0 C6H13NO2 C00407 isoleucine_M+1 C6H13NO2 C00407 isoleucine_M+2 C6H13NO2 C00407 l-alanine_M+0 C3H7NO2 C00041 l-alanine_M+1 C3H7NO2 C00041 l-alanine_M+2 C3H7NO2 C00041 leucine_M+0 C6H13NO2 C00123 leucine_M+1 C6H13NO2 C00123 leucine_M+2 C6H13NO2 C00123 lipoamide_M+0 C8H15NOS2 C00248 lipoamide_M+1 C8H15NOS2 C00248 lipoamide_M+2 C8H15NOS2 C00248 l-ornithine_M+0 C5H12N2O2 C00077 l-ornithine_M+1 C5H12N2O2 C00077 l-ornithine_M+2 C5H12N2O2 C00077 l-tyrosine methyl ester_M+0 C10H13NO3 C03404 l-tyrosine methyl ester_M+1 C10H13NO3 C03404 l-tyrosine methyl ester_M+2 C10H13NO3 C03404 n,n,n-trimethyllysine_M+0 C9H20N2O2 C03793 n,n,n-trimethyllysine_M+1 C9H20N2O2 C03793 n,n,n-trimethyllysine_M+2 C9H20N2O2 C03793 n,n-dimethylarginine_M+0 C8H18N4O2 C03626 n,n-dimethylarginine_M+1 C8H18N4O2 C03626 n,n-dimethylarginine_M+2 C8H18N4O2 C03626 nicotinamide_M+0 C6H6N2O C00153 nicotinamide_M+1 C6H6N2O C00153 nicotinamide_M+2 C6H6N2O C00153 o-acetylcarnitine_M+0 C9H17NO4 C02571 o-acetylcarnitine_M+1 C9H17NO4 C02571 o-acetylcarnitine_M+2 C9H17NO4 C02571 phosphorylcholine_M+0 C5H14NO4P C00588 phosphorylcholine_M+1 C5H14NO4P C00588 phosphorylcholine_M+2 C5H14NO4P C00588 proline_M+0 C5H9NO2 C00148 proline_M+1 C5H9NO2 C00148 proline_M+2 C5H9NO2 C00148 pyridoxal_M+0 C8H9NO3 C00250 pyridoxal_M+1 C8H9NO3 C00250 pyridoxal_M+2 C8H9NO3 C00250 s-adenosylhomocysteine_M+0 C14H20N6O5S C00021 s-adenosylhomocysteine_M+1 C14H20N6O5S C00021 s-adenosylhomocysteine_M+2 C14H20N6O5S C00021 thiamine_M+0 C12H16N4OS C00378 thiamine_M+1 C12H16N4OS C00378 thiamine_M+2 C12H16N4OS C00378 METABOLITES_END #END