#METABOLOMICS WORKBENCH amuirchicago_20250225_104023 DATATRACK_ID:5676 STUDY_ID:ST003759 ANALYSIS_ID:AN006173 PROJECT_ID:PR002342 VERSION 1 CREATED_ON February 28, 2025, 12:51 pm #PROJECT PR:PROJECT_TITLE Analysis of metabolite levels in the circulation of pancreatic tumor bearing PR:PROJECT_TITLE mice with or without depletion of myeloid cells PR:PROJECT_SUMMARY In this study, we assessed the impact of myeloid cells on the levels of PR:PROJECT_SUMMARY circulating metabolites in the plasma of mice bearing tumors. To do so, murine PR:PROJECT_SUMMARY pancreatic ductal adenocarcinoma (PDAC) cells were implanted into C57Bl6J PR:PROJECT_SUMMARY CD11b-DTR host animals. Myeloid cells were then ablated with 25 ng/g diptheria PR:PROJECT_SUMMARY toxin (DT). Serum from DT treated mice was collected for analysis. Additionally, PR:PROJECT_SUMMARY serum was collected from PDAC bearing mice that were vehicle treated. This data PR:PROJECT_SUMMARY allows for identification of how myeloid cells in tumor bearing mice contribute PR:PROJECT_SUMMARY to levels of circulating metabolites. PR:INSTITUTE University of Chicago PR:DEPARTMENT Ben May Department for Cancer Research PR:LAST_NAME Muir PR:FIRST_NAME Alexander PR:ADDRESS 929 E 57th St PR:EMAIL amuir@uchicago.edu PR:PHONE 7738346506 #STUDY ST:STUDY_TITLE Analysis of metabolite levels in the circulation of pancreatic tumor bearing ST:STUDY_TITLE mice with or without depletion of myeloid cells ST:STUDY_SUMMARY In this study, we assessed the impact of myeloid cells on the levels of ST:STUDY_SUMMARY circulating metabolites in the plasma of mice bearing tumors. To do so, murine ST:STUDY_SUMMARY pancreatic ductal adenocarcinoma (PDAC) cells were implanted into C57Bl6J ST:STUDY_SUMMARY CD11b-DTR host animals. Myeloid cells were then ablated with 25 ng/kg diptheria ST:STUDY_SUMMARY toxin (DT). Serum from DT treated mice was collected for analysis. Additionally, ST:STUDY_SUMMARY serum was collected from PDAC bearing mice that were vehicle treated. This data ST:STUDY_SUMMARY allows for identification of how myeloid cells in tumor bearing mice contribute ST:STUDY_SUMMARY to levels of circulating metabolites. ST:INSTITUTE University of Chicago ST:LAST_NAME Muir ST:FIRST_NAME Alexander ST:ADDRESS 929 E 57th St ST:EMAIL amuir@uchicago.edu ST:PHONE 7738346506 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - serum_DT_1 Sample source:Blood serum | Treatment:Diptheria_toxin RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_35.raw SUBJECT_SAMPLE_FACTORS - serum_DT_2 Sample source:Blood serum | Treatment:Diptheria_toxin RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_36.raw SUBJECT_SAMPLE_FACTORS - serum_DT_3 Sample source:Blood serum | Treatment:Diptheria_toxin RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_37.raw SUBJECT_SAMPLE_FACTORS - serum_DT_4 Sample source:Blood serum | Treatment:Diptheria_toxin RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_38.raw SUBJECT_SAMPLE_FACTORS - serum_DT_5 Sample source:Blood serum | Treatment:Diptheria_toxin RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_39.raw SUBJECT_SAMPLE_FACTORS - serum_DT_6 Sample source:Blood serum | Treatment:Diptheria_toxin RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_40.raw SUBJECT_SAMPLE_FACTORS - serum_noDT_1 Sample source:Blood serum | Treatment:vehicle RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_47.raw SUBJECT_SAMPLE_FACTORS - serum_noDT_2 Sample source:Blood serum | Treatment:vehicle RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_48.raw SUBJECT_SAMPLE_FACTORS - serum_noDT_3 Sample source:Blood serum | Treatment:vehicle RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_49.raw SUBJECT_SAMPLE_FACTORS - serum_noDT_4 Sample source:Blood serum | Treatment:vehicle RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_50.raw SUBJECT_SAMPLE_FACTORS - serum_noDT_5 Sample source:Blood serum | Treatment:vehicle RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_51.raw SUBJECT_SAMPLE_FACTORS - serum_noDT_6 Sample source:Blood serum | Treatment:vehicle RAW_FILE_NAME(Raw_data_file_name)=190723_QE2_AlexanderMuir_Job1623_52.raw #COLLECTION CO:COLLECTION_SUMMARY Mice were euthanised 24 hours after treatment by CO2 asphyxiation and blood CO:COLLECTION_SUMMARY collected through cardiac puncture. Serum was isolated using BD microtainer CO:COLLECTION_SUMMARY serum separator tubes as per manufactures’ instructions and stored at -80 CO:COLLECTION_SUMMARY until analysis. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY CD11b-DTR mice were produced as an F1 cross between TR:TREATMENT_SUMMARY B6.FVB-Tg(ITGAM-DTR/EGFP)34Lan/J mice and C57BL/6J mice (Jackson Laboratory). TR:TREATMENT_SUMMARY Male mice between 8-12 weeks of age were used experimentally. Orthotopic PDAC TR:TREATMENT_SUMMARY tumours were established from 5x104 KPC-7940B PDAC cells injected into the TR:TREATMENT_SUMMARY pancreas were established as tumors for 14 days. Mice were then treated with TR:TREATMENT_SUMMARY diphtheria toxin (Enzo Life Science) at a concentration of 25 ng/kg or vehicle TR:TREATMENT_SUMMARY by intraperitoneal injection. Mice were euthanised 24 hours after treatment by TR:TREATMENT_SUMMARY CO2 asphyxiation and blood collected through cardiac puncture. Serum was TR:TREATMENT_SUMMARY isolated using BD microtainer serum separator tubes as per manufactures’ TR:TREATMENT_SUMMARY instructions and stored at -80 until analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were quantified as described in Sullivan et al eLife 2019 (PMID: SP:SAMPLEPREP_SUMMARY 30990168). Briefly, in order to quantitate metabolites in serum samples, we SP:SAMPLEPREP_SUMMARY first constructed a library of 149 chemical standards of plasma polar SP:SAMPLEPREP_SUMMARY metabolites. These compounds were selected to encompass a number of metabolic SP:SAMPLEPREP_SUMMARY processes and have previously been included in efforts to profile plasma polar SP:SAMPLEPREP_SUMMARY metabolites by LC/MS (Cantor et al., 2017; Evans et al., 2009; Lawton et al., SP:SAMPLEPREP_SUMMARY 2008; Mazzone et al., 2016). We pooled these metabolites into 7 separate SP:SAMPLEPREP_SUMMARY chemical standard pools. To do this, each metabolite in a given pool was weighed SP:SAMPLEPREP_SUMMARY and then mixed (6 cycles of 1 min. mixing at 25 Hz followed by 3 min. resting) SP:SAMPLEPREP_SUMMARY using a Mixer Mill MM301 (Retsch, Düsseldorf, Germany), and mixed metabolite SP:SAMPLEPREP_SUMMARY powder stocks were stored at -20°C prior to resuspension and analysis. Stock SP:SAMPLEPREP_SUMMARY solutions of the mixed standards pools containing ~5mM, ~1mM, ~300µM, ~100µM, SP:SAMPLEPREP_SUMMARY ~30µM, ~10µM, ~3µM and ~1µM of each metabolite were made in HPLC grade water SP:SAMPLEPREP_SUMMARY and were stored at -80°C. We refer to these stock solutions as “external SP:SAMPLEPREP_SUMMARY standard pools” throughout. External standard pools were used to confirm the SP:SAMPLEPREP_SUMMARY retention time and m/z for each analyte and provide standards to quantitate SP:SAMPLEPREP_SUMMARY concentrations of stable isotope labeled internal standards used in downstream SP:SAMPLEPREP_SUMMARY analysis, as well as to quantitate metabolite concentrations in TIF and plasma SP:SAMPLEPREP_SUMMARY samples directly where internal standards were not available (see below for SP:SAMPLEPREP_SUMMARY details). To extract polar metabolites from plasma, TIF or the external standard SP:SAMPLEPREP_SUMMARY pools, 5µL of serum or external sample pools was mixed with 45uL of SP:SAMPLEPREP_SUMMARY acetonitrile:methanol:formic acid (75:25:0.1) extraction buffer including the SP:SAMPLEPREP_SUMMARY following isotopically labeled internal standards: 13C labeled yeast extract SP:SAMPLEPREP_SUMMARY (Cambridge Isotope Laboratory, Andover, MA, ISO1), 13C3 lactate (Sigma Aldrich, SP:SAMPLEPREP_SUMMARY Darmstadt, Germany, 485926), 13C3 glycerol (Cambridge Isotope Laboratory, SP:SAMPLEPREP_SUMMARY Andover, MA, CLM-1510), 13C6 15N2 cystine (Cambridge Isotope Laboratory, SP:SAMPLEPREP_SUMMARY Andover, MA, CNLM-4244), 2H9 choline (Cambridge Isotope Laboratory, Andover, MA, SP:SAMPLEPREP_SUMMARY DLM-549), 13C4 3-hydroxybutyrate (Cambridge Isotope Laboratory, Andover, MA, SP:SAMPLEPREP_SUMMARY CLM-3853), 13C6 glucose (Cambridge Isotope Laboratory, Andover, MA, CLM-1396), SP:SAMPLEPREP_SUMMARY 13C2 15N taurine (Cambridge Isotope Laboratory, Andover, MA, CNLM-10253), 2H3 SP:SAMPLEPREP_SUMMARY creatinine (Cambridge Isotope Laboratory, Andover, MA, DLM-3653), 8-13C adenine SP:SAMPLEPREP_SUMMARY (Cambridge Isotope Laboratory, Andover, MA, CLM-1654), 13C5 hypoxanthine SP:SAMPLEPREP_SUMMARY (Cambridge Isotope Laboratory, Andover, MA, CLM-8042), 8-13C guanine (Cambridge SP:SAMPLEPREP_SUMMARY Isotope Laboratory, Andover, MA, CLM-1019), 13C3 serine (Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratory, Andover, MA, CLM-1574) and 13C2 glycine (Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratory, Andover, MA, CLM-1017). All solvents used in the extraction buffer SP:SAMPLEPREP_SUMMARY were HPLC grade. Samples were then vortexed for 10 min. at 4°C and insoluble SP:SAMPLEPREP_SUMMARY material was sedimented by centrifugation at 15kg for 10 min. at 4°C. 20µL of SP:SAMPLEPREP_SUMMARY the soluble polar metabolite extract was taken for LC/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 20 mM ammonium carbonate, 0.1% ammonium hydroxide CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT linear gradient from 80% to 20% B; 20-20.5 min: linear gradient from 20% to 80% CH:FLOW_GRADIENT B; 20.5-28min: hold at 80% B. CH:FLOW_RATE 0.150 mL/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS LC/MS analysis was performed using a QExactive orbitrap mass spectrometer using MS:MS_COMMENTS an Ion Max source and heated electrospray ionization (HESI) probe coupled to a MS:MS_COMMENTS Dionex Ultimate 3000 UPLC system (Thermo Fisher Scientific, Waltham, MA). MS:MS_COMMENTS External mass calibration was performed every 7 days. 2μL of each sample was MS:MS_COMMENTS injected onto a ZIC-pHILIC 2.1 × 150 mm analytical column equipped with a 2.1 MS:MS_COMMENTS × 20 mm guard column (both 5 μm particle size, EMD Millipore). The autosampler MS:MS_COMMENTS and column oven were held at 4°C and 25°C, respectively. Buffer A was 20 mM MS:MS_COMMENTS ammonium carbonate, 0.1% ammonium hydroxide; buffer B was acetonitrile. The MS:MS_COMMENTS chromatographic gradient was run at a flow rate of 0.150 mL/min as follows: 0-20 MS:MS_COMMENTS min: linear gradient from 80% to 20% B; 20-20.5 min: linear gradient from 20% to MS:MS_COMMENTS 80% B; 20.5-28min: hold at 80% B. The mass spectrometer was operated in full MS:MS_COMMENTS scan, polarity-switching mode with the spray voltage set to 3.0 kV, the heated MS:MS_COMMENTS capillary held at 275°C, and the HESI probe held at 350°C. The sheath gas flow MS:MS_COMMENTS rate was set to 40 units, the auxiliary gas flow was set to 15 units, and the MS:MS_COMMENTS sweep gas flow was set to 1 unit. The MS data acquisition was performed in a MS:MS_COMMENTS range of 70-1000 m/z, with the resolution set to 70,000, the AGC target at 1e6, MS:MS_COMMENTS and the maximum injection time at 20 msec. Metabolite identification and MS:MS_COMMENTS quantification was performed with XCalibur 2.2 software (Thermo Fisher MS:MS_COMMENTS Scientific, Waltham, MA) using a 5ppm mass accuracy and a 0.5 min. retention MS:MS_COMMENTS time window. For metabolite identification, external standard pools were used MS:MS_COMMENTS for assignment of metabolites to peaks at given m/z and retention time, and to MS:MS_COMMENTS determine the limit of detection for each metabolite. Metabolite quantification MS:MS_COMMENTS was performed by two separate methods. Where internal standards were available, MS:MS_COMMENTS first, comparison of the peak areas of the stable isotope labeled internal MS:MS_COMMENTS standards with the external standard pools allowed for quantification of the MS:MS_COMMENTS concentration of labeled internal standards in the extraction buffer. MS:MS_COMMENTS Subsequently, we compared the peak area of a given metabolite in the TIF and MS:MS_COMMENTS plasma samples with the peak area of the internal standard to quantitate the MS:MS_COMMENTS concentration of that metabolite in the serum sample. For metabolites without MS:MS_COMMENTS internal standards, the peak area of each analyte was normalized to the peak MS:MS_COMMENTS area of a labeled amino acid internal standard that eluted at roughly the same MS:MS_COMMENTS retention time to account for differences in recovery between samples. From the MS:MS_COMMENTS normalized peak areas of metabolites in the external standard pools, we MS:MS_COMMENTS generated a standard curve describing the relationship between metabolite MS:MS_COMMENTS concentration and normalized peak area. The standard curves were linear with MS:MS_COMMENTS fits typically at or above r2=0.95. Metabolites which did not meet these MS:MS_COMMENTS criteria were excluded from further analysis. These equations were then used to MS:MS_COMMENTS convert normalized peak areas of analytes in the serum samples into analyte MS:MS_COMMENTS concentration in the samples. The relationship between metabolite concentration MS:MS_COMMENTS and normalized peak area is matrix dependent, and the external standards are MS:MS_COMMENTS prepared in water, which is a different matrix than serum. Therefore, we MS:MS_COMMENTS consider metabolite measurements using this external standard method MS:MS_COMMENTS semi-quantitative. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS micromole/L MS_METABOLITE_DATA_START Samples serum_DT_1 serum_DT_2 serum_DT_3 serum_DT_4 serum_DT_5 serum_DT_6 serum_noDT_1 serum_noDT_2 serum_noDT_3 serum_noDT_4 serum_noDT_5 serum_noDT_6 Factors Sample source:Blood serum | Treatment:Diptheria_toxin Sample source:Blood serum | Treatment:Diptheria_toxin Sample source:Blood serum | Treatment:Diptheria_toxin Sample source:Blood serum | Treatment:Diptheria_toxin Sample source:Blood serum | Treatment:Diptheria_toxin Sample source:Blood serum | Treatment:Diptheria_toxin Sample source:Blood serum | Treatment:vehicle Sample source:Blood serum | Treatment:vehicle Sample source:Blood serum | Treatment:vehicle Sample source:Blood serum | Treatment:vehicle Sample source:Blood serum | Treatment:vehicle Sample source:Blood serum | Treatment:vehicle 3-methyl-2-oxopentanoic-acid-ketoisoleucine 4.959751978 7.083232525 9.252156987 6.19876889 4.819853816 8.50887137 7.176097659 3.370555346 17.79212529 21.76751671 4.689716292 19.62867907 3-methyl-2-oxobutyrate-keto-isovaleric-acid 3.254135251 6.273914241 11.45472189 37.54668526 9.296835751 4.804580056 9.132572566 3.320854488 9.644646288 9.030450908 3.747580445 6.167704034 pipecolate 4.581089047 4.359180803 5.146100084 7.244539197 5.001384874 4.13190797 6.359276088 6.851752544 7.98320349 11.56053887 7.385009517 5.875464959 orotate 0.713227205 0.95727733 1.291783359 1.494555739 1.381846976 0.776686805 0.288019342 0.597377617 2.685251532 1.754480055 1.408781914 0.911014999 2HG 13.66857674 12.53050155 16.82557578 18.92721015 19.66897539 11.53220866 7.232493584 14.522768 15.71950451 12.24812285 16.25899812 6.153527601 UDP-GlcNAc 0 0 0 0 0 0 63.00400306 106.0210866 79.77367097 74.38800685 108.5791185 15.53774364 pyruvate 388.2881877 381.2080316 371.0257413 520.5543433 285.5860612 454.3066942 69.80326829 77.10380154 141.2392871 45.41097981 292.6489279 53.58547687 succinate 197.3280307 197.2203993 100.1920962 214.8756298 107.255962 461.0136586 71.56244467 165.0948979 122.5502135 146.7505733 204.564441 48.11432608 akg 18.88896785 31.70929059 15.74116987 17.5634183 11.40904508 24.74063341 7.442660729 6.208714072 35.34456503 17.56520401 4.736118722 9.528372289 malate 41.45628418 52.81391931 31.15861756 41.63263131 24.85702104 108.9927748 189.7570892 208.0402709 180.8040001 196.9761607 360.5117032 58.56112641 glucose-6-phosphate 0 0 0 0 0 4.948571604 0 0 100.471338 4529.119614 0 0 citrate 259.2826805 244.3556198 263.3349595 303.5546 215.4415576 280.7343638 319.7259247 205.1366291 331.2566397 364.9041899 325.216945 227.5561971 uridine 20.46351952 19.96788164 11.64789627 27.25335164 13.86945051 76.96155976 9.985389925 10.48308562 0 0 12.74393899 9.844857419 AMP 0 0 0 0 0 0 126.1027493 450.8604861 171.0741779 182.7340036 393.5100474 53.95759751 a-aminobutyrate 16.32547754 13.06517564 18.16942132 0 21.16344241 18.25992451 12.21437574 15.79623175 24.45578687 10.61384172 13.61868712 14.22301812 argininosuccinate 0.214822125 0 0.126751601 0.216798212 0 0.698023024 0.685027454 0.504870161 0 0.887848447 1.24721154 0.172916474 GMP 0 0 0 0 0 0.975183519 27.00031129 91.0480432 52.00480373 42.18140062 77.46568985 10.38070338 lactate 16038.0607 15759.7016 19272.41738 22031.38162 13222.18717 18097.08814 14155.44583 10637.52209 17043.15924 18817.34775 20591.71697 10000.57487 glucose 9751.398657 8170.998618 6154.08856 16294.12026 5318.700009 12797.90067 5120.521596 611.8661412 5103.917478 8678.413049 2697.493813 3410.07749 serine 152.2790851 259.2956415 217.2635009 171.4690183 119.7936627 134.8289427 335.6402038 307.845245 377.2536978 361.913793 555.8812075 185.0250667 glutamate 73.54001111 72.09733157 94.71723656 79.01763356 88.69929094 80.30653462 1638.161436 2331.478426 1879.616879 2185.672799 2497.638738 553.5469469 aspartate 33.51440262 25.90898298 45.24786148 40.50963601 30.66769607 36.16769575 443.540742 500.4307194 504.0436413 560.35853 633.6565077 132.9816818 taurine 1235.394746 1177.081546 1532.89347 1489.679741 907.6748332 1776.335985 8765.142623 8795.987732 7375.19982 8581.662169 13332.62904 1974.836914 aKB 2.02 4.73 0.69 5.54 6.4 4.96 0 0 2.19 0 0 0.5 formyl-methionine 0 0 0 0 0 0 0 0 0 0 0 0 aHB 14.96 26.56 14.72 63.95 32.15 54.51 6.28 9.35 10.07 14.06 12.64 13.29 mannose 0 0 0 0 0 0 0 60.07 0 0 0 0 3-hydroxyisobutyric acid 14.88 26.44 23.7 33.37 0 0 9.48 11 18.63 30.87 0 16.62 FAD 0 0 0 0 0 0 0 0 0 0 0 0 uric acid 0 0 0 0 0 0 0 0 0 0 0 0 cysteic acid 0 0 0 0 0 0 0 0 0 0 0 0 carbamoylaspartate 0 0 0 0 0 0 0 0 25.73 450.15 0 0 uracil 32.11 41.88 34.85 48.7 34.74 67.53 157.19 233.78 212.45 266.56 377.59 111.76 fumarate 0 0 0 0 0 0.49 0 0 12.74 1151.99 0 0 DHAP 0 0 0 0 0 0 0 0 0 0 0 0 3-phosphoglycerate 0 0 0 0 0 0 0 0 0 0 0 0 cis-aconitate 3.1 2.49 2.81 3.58 2.39 2.11 4.49 3.56 2.91 5.65 3.97 2.58 thymidine 3.95 4.81 6.31 9.73 5.91 8.84 3.39 1.74 2.72 3.75 1.93 3.06 acetylglycine 1.52 1.95 2.82 1.5 1.92 4.41 1.26 1.15 1.87 0 0.75 0 ribose-5-phosphate 13.4 10.65 26.53 20.45 39.47 17.89 108.72 74 112.43 182.06 75.43 35.25 ATP 0 0 0 0 0 0 0 0 0 0 0 0 dCTP 0 0 0 0 0 0 0 0 0 0 0 0 UTP 0 0 0 0 0 0 0 0 0 0 0 0 CTP 0 0 0 0 0 0 0 0 0 0 0 0 GTP 0 0 0 0 0 0 0 0 0 0 0 0 p-aminobenzoate 0 0.44 0.03 2.01 0.63 0 0 0.32 0.61 1.07 0.18 1.26 glycerate 0.46 1.83 0.38 0 1.13 1.76 0.52 2.67 3.66 3.39 0 2.17 sorbitol 0 21.3 0 0 0 0 3.86 3.18 6.09 19.47 11.02 1.02 allantoin 8.88 11.28 35.44 58.54 61.28 34.65 14.85 18.3 25.24 48.01 18.14 50.24 myo-inositol 29.88 30.93 45.2 52.68 46.34 49.74 147.18 245.07 158.88 363.5 221.19 56.53 UDP-glucose 0 0 0 0 0 0 0 0 0 0 0 0 2-hydroxybutyrate 9.44 17.36 9.28 42.91 21.17 36.43 3.52 5.61 6.1 8.82 7.85 8.38 thiamine 0 0 0 0 0 0 0 0 0 0 0 0 xanthine 0 0 0 0 31.12 0 125.16 102.01 90.03 116.66 143.62 34.37 fructose 33.01 31.18 30.43 37.6 17.79 18.46 49.35 22.69 0 43.47 26.76 17.15 dTMP 0 0 0 0 0 0 0.2 0.76 0.46 0.22 1.99 0.01 o-phosphoethanolamine 0 0 0 0 0 0 0 0 0 0 0 0 glucose-1-phosphate 0 0 0 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 3-methyl-2-oxopentanoic-acid-ketoisoleucine 3-methyl-2-oxobutyrate-keto-isovaleric-acid pipecolate orotate 2HG UDP-GlcNAc pyruvate succinate akg malate glucose-6-phosphate citrate uridine AMP a-aminobutyrate argininosuccinate GMP lactate glucose serine glutamate aspartate taurine aKB formyl-methionine aHB mannose 3-hydroxyisobutyric acid FAD uric acid cysteic acid carbamoylaspartate uracil fumarate DHAP 3-phosphoglycerate cis-aconitate thymidine acetylglycine ribose-5-phosphate ATP dCTP UTP CTP GTP p-aminobenzoate glycerate sorbitol allantoin myo-inositol UDP-glucose 2-hydroxybutyrate thiamine xanthine fructose dTMP o-phosphoethanolamine glucose-1-phosphate METABOLITES_END #END