{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002910","ANALYSIS_ID":"AN004779","VERSION":"1","CREATED_ON":"October 3, 2023, 1:12 pm"},

"PROJECT":{"PROJECT_TITLE":"Identifying the impact of RelA overexpression in triple negative breast cancer cells using mass spectroscopy-based metabolomics analysis","PROJECT_TYPE":"LC-MS/MS","PROJECT_SUMMARY":"In this research study, metabolomics alterations associated with the overexpression of RelA in the TNBC cell line, MDA-MB-231, were investigated using liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS) technique. UHPLC-QTOF-MS is a rapid, sensitive, high-resolution mass spectrometry technology that detects and identifies fragment patterns of compounds in complex samples. This analysis would unravel the key metabolites modified due to RelA overexpression, thus highlighting the altered signaling pathways behind the aggressiveness and chemoresistance of TNBC through NF-κB alteration.","INSTITUTE":"Sharjah Institute for Medical Research","LAST_NAME":"Facility","FIRST_NAME":"Core","ADDRESS":"M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah","EMAIL":"tims-tof@sharjah.ac.ae","PHONE":"065057656"},

"STUDY":{"STUDY_TITLE":"Identifying the impact of RelA overexpression in triple negative breast cancer cells using mass spectroscopy-based proteomics and metabolomics analysis","STUDY_SUMMARY":"Introduction: The incidence of chemotherapeutic resistance among breast cancer patients continues to rise steadily. The expression of RelA, a prominent member of the Rel family, is closely associated with the aggressiveness of triple-negative breast cancer (TNBC) and a poor prognosis for patients. Consequently, it is crucial to deeply investigate the molecular changes that underlie breast cancer progression and chemotherapy resistance associated with RelA overexpression. Materials and Methods: In this study, we performed a comprehensive quantitative analysis of proteomics and metabolomics in triple negative breast cancer (TNBC) cells overexpressing RelA, compared to TNBC cells with basal levels. State-of-the-art Trapped Ion Mobility Spectroscopy, Time-of-Flight Mass Spectrometry (TIMS-TOF-MS) was employed to achieve high-resolution analysis. Results: The results unveiled 27 significantly dysregulated proteins and 21 altered metabolites in MDA-MB-231 RelA cells relative to MDA-MB-231 cells. The upregulated proteins in MDA-MB-231 RelA cells include interferon-induced protein with tetratricopeptide repeats 3 (IFIT3) and cytochrome b5, which are involved in tumor migration and progression and regulation of the cellular redox system, respectively. Conversely, the adhesion molecule, integrin alpha-2, was downregulated in MDA-MB-231 RelA cells. In addition, metabolomics analysis revealed significant upregulation in the signal transducer, cyclic AMP, and downregulation in multiple nucleotides such as pyridine, adenine, and thymidine. The integrated analysis of multi-omics data highlighted the highest impacted pathways, including ABC transporters, arginine biosynthesis, purine, pyruvate, pyrimidine, glutathione, and phenylalanine metabolism. Conclusion: This study effectively recognized significantly dysregulated proteins and metabolites in MDA-MB-231 RelA cells, providing valuable insights into potential proteins, metabolites, and signaling pathways that mediate the aggressiveness of TNBC through RelA. Moreover, the multi-omics integrated analysis elucidated RelA role in chemotherapy resistance, tumor progression, migration, and invasion, which would propose potential biomarkers and novel therapeutic targets.","INSTITUTE":"Sharjah Institute for Medical Research","LAST_NAME":"Facility","FIRST_NAME":"Core","ADDRESS":"M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, UAE, Sharjah, 000, United Arab Emirates","EMAIL":"tims-tof@sharjah.ac.ae","STUDY_TYPE":"LC/MS/MS","PHONE":"+971 6 5057656"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"MDA01-01-4738",
"Factors":{"Treatment":"MDA"},
"Additional sample data":{"RAW_FILE_NAME":"MDA01-01-4738.d"}
},
{
"Subject ID":"-",
"Sample ID":"MDA01-02-4739",
"Factors":{"Treatment":"MDA"},
"Additional sample data":{"RAW_FILE_NAME":"MDA01-02-4739.d"}
},
{
"Subject ID":"-",
"Sample ID":"MDA02-01-4740",
"Factors":{"Treatment":"MDA"},
"Additional sample data":{"RAW_FILE_NAME":"MDA02-01-4740.d"}
},
{
"Subject ID":"-",
"Sample ID":"MDA02-02-4741",
"Factors":{"Treatment":"MDA"},
"Additional sample data":{"RAW_FILE_NAME":"MDA02-02-4741.d"}
},
{
"Subject ID":"-",
"Sample ID":"MDA03-01-4742",
"Factors":{"Treatment":"MDA"},
"Additional sample data":{"RAW_FILE_NAME":"MDA03-01-4742.d"}
},
{
"Subject ID":"-",
"Sample ID":"MDA03-02-4743",
"Factors":{"Treatment":"MDA"},
"Additional sample data":{"RAW_FILE_NAME":"MDA03-02-4743.d"}
},
{
"Subject ID":"-",
"Sample ID":"REL01-01-4732",
"Factors":{"Treatment":"REL"},
"Additional sample data":{"RAW_FILE_NAME":"REL01-01-4732.d"}
},
{
"Subject ID":"-",
"Sample ID":"REL01-02-4733",
"Factors":{"Treatment":"REL"},
"Additional sample data":{"RAW_FILE_NAME":"REL01-02-4733.d"}
},
{
"Subject ID":"-",
"Sample ID":"REL02-01-4734",
"Factors":{"Treatment":"REL"},
"Additional sample data":{"RAW_FILE_NAME":"REL02-01-4734.d"}
},
{
"Subject ID":"-",
"Sample ID":"REL02-02-4735",
"Factors":{"Treatment":"REL"},
"Additional sample data":{"RAW_FILE_NAME":"REL02-02-4735.d"}
},
{
"Subject ID":"-",
"Sample ID":"REL03-01-4736",
"Factors":{"Treatment":"REL"},
"Additional sample data":{"RAW_FILE_NAME":"REL03-01-4736.d"}
},
{
"Subject ID":"-",
"Sample ID":"REL03-02-4737",
"Factors":{"Treatment":"REL"},
"Additional sample data":{"RAW_FILE_NAME":"REL03-02-4737.d"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Triple negative breast cancer cell line (MDA-MB-231) was purchased from the European Collection of Authenticated Cell Cultures (ECACC). MDA-MB-231 cells were maintained in Dulbecco’s Modified Eagle Medium (DMEM, Sigma-Aldrich) supplemented with 10% fetal bovine serum (FBS) and 1% penicillin/streptomycin. All incubations were done at 37˚C in a 5% CO2 air atmosphere.","SAMPLE_TYPE":"Breast cancer cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"P65 plasmid tagged with GFP (Addgene plasmid #23255) was used for transfecting MDA-MB-231 cells. Transfection was performed as described previously [8]. In brief, following the seeding of MDA-MB-231 cells in 6 well plates, cells were transfected with 2.5 μg of RelA/P65 plasmid using lipofectamine 3000 prepared in Opti-MEM I media (Invitrogen Carlsbad, CA, USA). After cells incubated for 6 h, RPMI-1640 culture media was added to replace Opti-MEM I media. Cells were selected using Genticine antibiotic (G418) (InvivoGen, USA, #ant-gn-1)."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"MDA-MB-231 and MDA-MB-231 RelA cells were cultured in T75 flasks until reaching 70% confluency. Cells were detached using trypsin, and centrifugation was performed to collect the cell pellets. A total of 3×106 cells were collected and stored at -80 ℃ in PBS buffer for further analysis. Cell pellets were prepared in triplicates for metabolomics and proteomics analyses."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"For metabolomics analysis, a Hamilton Intensity Solo 2 C18 column (100 mm × 2.1 mm, 1.8 μm beads) was kept at 35 °C. For metabolomics, 10 μL of each sample was injected twice and eluted using a 30-min gradient","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Bruker Elute","COLUMN_NAME":"Hamilton Intensity Solo 2 C18 (100 mm x 2.1 mm, 1.8um)","SOLVENT_A":"100% water; 0.1% formic acid","SOLVENT_B":"100% acetonitrile; 0.1% formic acid","FLOW_GRADIENT":"a 30-min gradient as follows: 1% ACN was kept for 2 minutes before ramping to 99% ACN for 15 minutes, then holding at 99% ACN for 3 minutes before re-equilibrating to 1% ACN for 10 minutes","FLOW_RATE":"For elution 250 μL/min and 350 μL/min for re-equilibration","COLUMN_TEMPERATURE":"35"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Bruker timsTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Using an Apollo II electrospray ionization (ESI) source or an CaptiveSpray ion source, and a timsTOF (Bruker, Bremen, Germany), the MS analysis was carried out. For metabolomics, the nebulizer pressure was adjusted to 2.2 bar, the drying temperature to 220°C, and the gas flow rate to 10 L/min. 4500 V was the capillary voltage, while 500 V was the end plate offset and the scan range for metabolomics was 20-1300 m/z. The instrument was operated in auto-MS/MS mode and the acquisition was performed using the positive mode at 12 Hz. The width of the precursor ion was ±0.5, the cycle time was 0.5 sec., and the threshold was 400 counts per thousand. Active exclusion was excluded after 3 spectra and released after 0.2 min. For MS2 acquisition the data dependent acquisition (DDA) was used, and the collision energy stepping fluctuated between 100 and 250% set at 20 eV. In the first 0.3 minutes of each LC-MS/MS run, sodium formate was injected as an external calibrant during data processing"},

"MS_METABOLITE_DATA":{
"Units":"AU",

"Data":[{"Metabolite":"1,3,5-Trimethoxybenzene","MDA01-01-4738":"19536","MDA01-02-4739":"21258","MDA02-01-4740":"20526","MDA02-02-4741":"19084","MDA03-01-4742":"23666","MDA03-02-4743":"18764","REL01-01-4732":"16618","REL01-02-4733":"20160","REL02-01-4734":"17824","REL02-02-4735":"18416","REL03-01-4736":"21184","REL03-02-4737":"18170"},{"Metabolite":"2,3-Diaminopropionic acid","MDA01-01-4738":"34758","MDA01-02-4739":"32284","MDA02-01-4740":"22936","MDA02-02-4741":"22482","MDA03-01-4742":"28102","MDA03-02-4743":"28216","REL01-01-4732":"28052","REL01-02-4733":"27444","REL02-01-4734":"20436","REL02-02-4735":"17370","REL03-01-4736":"20054","REL03-02-4737":"19246"},{"Metabolite":"2,4-Diaminobutyric acid","MDA01-01-4738":"36100","MDA01-02-4739":"34090","MDA02-01-4740":"36330","MDA02-02-4741":"35046","MDA03-01-4742":"30444","MDA03-02-4743":"29070","REL01-01-4732":"37706","REL01-02-4733":"39052","REL02-01-4734":"35928","REL02-02-4735":"34518","REL03-01-4736":"32812","REL03-02-4737":"34114"},{"Metabolite":"2,5-Furandicarboxylic acid","MDA01-01-4738":"3774","MDA01-02-4739":"3360","MDA02-01-4740":"3950","MDA02-02-4741":"4624","MDA03-01-4742":"0","MDA03-02-4743":"5050","REL01-01-4732":"1412","REL01-02-4733":"1950","REL02-01-4734":"1492","REL02-02-4735":"1404","REL03-01-4736":"1412","REL03-02-4737":"1350"},{"Metabolite":"2-Furoylglycine","MDA01-01-4738":"1824","MDA01-02-4739":"1768","MDA02-01-4740":"1780","MDA02-02-4741":"1780","MDA03-01-4742":"2468","MDA03-02-4743":"2722","REL01-01-4732":"712","REL01-02-4733":"548","REL02-01-4734":"626","REL02-02-4735":"546","REL03-01-4736":"704","REL03-02-4737":"630"},{"Metabolite":"2-Hydroxycaproic acid","MDA01-01-4738":"71132","MDA01-02-4739":"70546","MDA02-01-4740":"66648","MDA02-02-4741":"68914","MDA03-01-4742":"71500","MDA03-02-4743":"72502","REL01-01-4732":"74658","REL01-02-4733":"74114","REL02-01-4734":"73914","REL02-02-4735":"74628","REL03-01-4736":"71936","REL03-02-4737":"73044"},{"Metabolite":"2-Phenylbutyric acid","MDA01-01-4738":"32156","MDA01-02-4739":"30014","MDA02-01-4740":"30064","MDA02-02-4741":"29996","MDA03-01-4742":"31132","MDA03-02-4743":"28844","REL01-01-4732":"29650","REL01-02-4733":"33866","REL02-01-4734":"24742","REL02-02-4735":"30364","REL03-01-4736":"30726","REL03-02-4737":"32040"},{"Metabolite":"2-Pyrrolidinone","MDA01-01-4738":"1330","MDA01-02-4739":"1690","MDA02-01-4740":"1722","MDA02-02-4741":"1356","MDA03-01-4742":"1958","MDA03-02-4743":"1422","REL01-01-4732":"1832","REL01-02-4733":"1722","REL02-01-4734":"1704","REL02-02-4735":"1318","REL03-01-4736":"2112","REL03-02-4737":"2942"},{"Metabolite":"3,4,5-Trimethoxycinnamic acid","MDA01-01-4738":"1870","MDA01-02-4739":"1498","MDA02-01-4740":"1544","MDA02-02-4741":"2094","MDA03-01-4742":"1934","MDA03-02-4743":"1706","REL01-01-4732":"1822","REL01-02-4733":"1464","REL02-01-4734":"1888","REL02-02-4735":"1880","REL03-01-4736":"1666","REL03-02-4737":"1474"},{"Metabolite":"3,4-Dihydroxyphenylglycol","MDA01-01-4738":"2730","MDA01-02-4739":"2256","MDA02-01-4740":"2618","MDA02-02-4741":"2110","MDA03-01-4742":"2326","MDA03-02-4743":"1938","REL01-01-4732":"2904","REL01-02-4733":"2658","REL02-01-4734":"2944","REL02-02-4735":"2512","REL03-01-4736":"2356","REL03-02-4737":"2306"},{"Metabolite":"3-Aminoisobutanoic acid","MDA01-01-4738":"544304","MDA01-02-4739":"561050","MDA02-01-4740":"537876","MDA02-02-4741":"555952","MDA03-01-4742":"548846","MDA03-02-4743":"538140","REL01-01-4732":"549716","REL01-02-4733":"562972","REL02-01-4734":"566700","REL02-02-4735":"550350","REL03-01-4736":"546710","REL03-02-4737":"544724"},{"Metabolite":"3-Hexenedioic acid","MDA01-01-4738":"8588","MDA01-02-4739":"2778","MDA02-01-4740":"12054","MDA02-02-4741":"6720","MDA03-01-4742":"10206","MDA03-02-4743":"9502","REL01-01-4732":"5926","REL01-02-4733":"6554","REL02-01-4734":"8176","REL02-02-4735":"6490","REL03-01-4736":"5880","REL03-02-4737":"4784"},{"Metabolite":"3-Hydroxymandelic acid","MDA01-01-4738":"2982","MDA01-02-4739":"2718","MDA02-01-4740":"2912","MDA02-02-4741":"2578","MDA03-01-4742":"3102","MDA03-02-4743":"2678","REL01-01-4732":"2802","REL01-02-4733":"2964","REL02-01-4734":"3030","REL02-02-4735":"2484","REL03-01-4736":"2986","REL03-02-4737":"3454"},{"Metabolite":"3-Methyl-2-oxovaleric acid","MDA01-01-4738":"1934","MDA01-02-4739":"1866","MDA02-01-4740":"2154","MDA02-02-4741":"1726","MDA03-01-4742":"1846","MDA03-02-4743":"1656","REL01-01-4732":"1792","REL01-02-4733":"2112","REL02-01-4734":"1718","REL02-02-4735":"2238","REL03-01-4736":"2216","REL03-02-4737":"1994"},{"Metabolite":"3-Methyladipic acid","MDA01-01-4738":"19358","MDA01-02-4739":"17120","MDA02-01-4740":"15556","MDA02-02-4741":"16614","MDA03-01-4742":"20674","MDA03-02-4743":"21306","REL01-01-4732":"19440","REL01-02-4733":"19648","REL02-01-4734":"18770","REL02-02-4735":"18846","REL03-01-4736":"21402","REL03-02-4737":"24684"},{"Metabolite":"3-Methylindole","MDA01-01-4738":"3630","MDA01-02-4739":"3438","MDA02-01-4740":"3748","MDA02-02-4741":"4252","MDA03-01-4742":"3516","MDA03-02-4743":"3892","REL01-01-4732":"3888","REL01-02-4733":"3862","REL02-01-4734":"3964","REL02-02-4735":"3586","REL03-01-4736":"3738","REL03-02-4737":"3452"},{"Metabolite":"4-Aminophenol","MDA01-01-4738":"242","MDA01-02-4739":"384","MDA02-01-4740":"370","MDA02-02-4741":"110","MDA03-01-4742":"286","MDA03-02-4743":"0","REL01-01-4732":"596","REL01-02-4733":"346","REL02-01-4734":"640","REL02-02-4735":"1098","REL03-01-4736":"24954","REL03-02-4737":"25620"},{"Metabolite":"4-Hydroxyproline","MDA01-01-4738":"1948","MDA01-02-4739":"1834","MDA02-01-4740":"2228","MDA02-02-4741":"2048","MDA03-01-4742":"2348","MDA03-02-4743":"1900","REL01-01-4732":"1898","REL01-02-4733":"2144","REL02-01-4734":"2102","REL02-02-4735":"2278","REL03-01-4736":"2190","REL03-02-4737":"1898"},{"Metabolite":"5-Aminolevulinic acid","MDA01-01-4738":"2256","MDA01-02-4739":"2400","MDA02-01-4740":"1652","MDA02-02-4741":"2084","MDA03-01-4742":"2166","MDA03-02-4743":"1774","REL01-01-4732":"2538","REL01-02-4733":"2154","REL02-01-4734":"2346","REL02-02-4735":"1912","REL03-01-4736":"1730","REL03-02-4737":"1872"},{"Metabolite":"5-Hydroxy-L-tryptophan","MDA01-01-4738":"1618","MDA01-02-4739":"1940","MDA02-01-4740":"1858","MDA02-02-4741":"1650","MDA03-01-4742":"1928","MDA03-02-4743":"1856","REL01-01-4732":"794","REL01-02-4733":"620","REL02-01-4734":"862","REL02-02-4735":"932","REL03-01-4736":"416","REL03-02-4737":"584"},{"Metabolite":"5-Hydroxytryptophol","MDA01-01-4738":"2722","MDA01-02-4739":"3062","MDA02-01-4740":"3164","MDA02-02-4741":"2706","MDA03-01-4742":"3072","MDA03-02-4743":"3114","REL01-01-4732":"1226","REL01-02-4733":"1800","REL02-01-4734":"1800","REL02-02-4735":"1458","REL03-01-4736":"2136","REL03-02-4737":"1888"},{"Metabolite":"7,8-Dihydrobiopterin","MDA01-01-4738":"1048","MDA01-02-4739":"1082","MDA02-01-4740":"970","MDA02-02-4741":"1018","MDA03-01-4742":"1228","MDA03-02-4743":"1306","REL01-01-4732":"766","REL01-02-4733":"764","REL02-01-4734":"810","REL02-02-4735":"990","REL03-01-4736":"1032","REL03-02-4737":"936"},{"Metabolite":"Acetaminophen","MDA01-01-4738":"1322","MDA01-02-4739":"1800","MDA02-01-4740":"730","MDA02-02-4741":"674","MDA03-01-4742":"1208","MDA03-02-4743":"1144","REL01-01-4732":"2206","REL01-02-4733":"2092","REL02-01-4734":"3356","REL02-02-4735":"4850","REL03-01-4736":"159748","REL03-02-4737":"165178"},{"Metabolite":"Adenine","MDA01-01-4738":"20398","MDA01-02-4739":"21152","MDA02-01-4740":"24962","MDA02-02-4741":"21376","MDA03-01-4742":"23870","MDA03-02-4743":"22074","REL01-01-4732":"12392","REL01-02-4733":"0","REL02-01-4734":"13144","REL02-02-4735":"13082","REL03-01-4736":"11696","REL03-02-4737":"11738"},{"Metabolite":"Adenosine monophosphate","MDA01-01-4738":"13750","MDA01-02-4739":"11864","MDA02-01-4740":"12902","MDA02-02-4741":"13622","MDA03-01-4742":"14818","MDA03-02-4743":"13342","REL01-01-4732":"8340","REL01-02-4733":"8640","REL02-01-4734":"10580","REL02-02-4735":"10998","REL03-01-4736":"7598","REL03-02-4737":"5196"},{"Metabolite":"ADP","MDA01-01-4738":"58620","MDA01-02-4739":"30396","MDA02-01-4740":"60048","MDA02-02-4741":"61118","MDA03-01-4742":"73950","MDA03-02-4743":"73780","REL01-01-4732":"46944","REL01-02-4733":"47752","REL02-01-4734":"39448","REL02-02-4735":"47548","REL03-01-4736":"47808","REL03-02-4737":"46750"},{"Metabolite":"Alpha-hydroxyhippuric 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"Metabolites":[{"Metabolite":"1,3,5-Trimethoxybenzene","Molecular Formula":"C9H12O3","RT [min]":"26.59","m/z meas.":"57.03381"},{"Metabolite":"2,3-Diaminopropionic acid","Molecular Formula":"C3H8N2O2","RT [min]":"13.9","m/z meas.":"105.07"},{"Metabolite":"2,4-Diaminobutyric acid","Molecular Formula":"C4H10N2O2","RT [min]":"14.94","m/z meas.":"119.08554"},{"Metabolite":"2,5-Furandicarboxylic acid","Molecular Formula":"C6H4O5","RT [min]":"2.59","m/z meas.":"157.011"},{"Metabolite":"2-Furoylglycine","Molecular Formula":"C7H7NO4","RT [min]":"2.75","m/z meas.":"170.04262"},{"Metabolite":"2-Hydroxycaproic acid","Molecular Formula":"C6H12O3","RT [min]":"16.35","m/z meas.":"133.08602"},{"Metabolite":"2-Phenylbutyric acid","Molecular Formula":"C10H12O2","RT [min]":"11.75","m/z meas.":"165.09124"},{"Metabolite":"2-Pyrrolidinone","Molecular Formula":"C4H7NO","RT [min]":"3.44","m/z meas.":"86.06032"},{"Metabolite":"3,4,5-Trimethoxycinnamic acid","Molecular Formula":"C12H14O5","RT [min]":"10.25","m/z meas.":"239.08943"},{"Metabolite":"3,4-Dihydroxyphenylglycol","Molecular Formula":"C8H10O4","RT [min]":"13.29","m/z meas.":"171.06313"},{"Metabolite":"3-Aminoisobutanoic acid","Molecular Formula":"C4H9NO2","RT [min]":"8.01","m/z meas.":"104.06248"},{"Metabolite":"3-Hexenedioic acid","Molecular Formula":"C6H8O4","RT [min]":"3.1","m/z meas.":"145.04944"},{"Metabolite":"3-Hydroxymandelic acid","Molecular Formula":"C8H8O4","RT [min]":"6.19","m/z meas.":"169.05584"},{"Metabolite":"3-Methyl-2-oxovaleric acid","Molecular Formula":"C6H10O3","RT [min]":"2.99","m/z meas.":"131.07029"},{"Metabolite":"3-Methyladipic acid","Molecular Formula":"C7H12O4","RT [min]":"7.36","m/z meas.":"199.0427"},{"Metabolite":"3-Methylindole","Molecular Formula":"C9H9N","RT [min]":"7.36","m/z meas.":"132.08083"},{"Metabolite":"4-Aminophenol","Molecular Formula":"C6H7NO","RT [min]":"7.44","m/z meas.":"110.06017"},{"Metabolite":"4-Hydroxyproline","Molecular Formula":"C5H9NO3","RT [min]":"0.77","m/z meas.":"132.06566"},{"Metabolite":"5-Aminolevulinic acid","Molecular Formula":"C5H9NO3","RT [min]":"1.04","m/z meas.":"132.06568"},{"Metabolite":"5-Hydroxy-L-tryptophan","Molecular Formula":"C11H12N2O3","RT [min]":"6.01","m/z meas.":"221.09262"},{"Metabolite":"5-Hydroxytryptophol","Molecular Formula":"C10H11NO2","RT [min]":"3","m/z meas.":"178.08637"},{"Metabolite":"7,8-Dihydrobiopterin","Molecular Formula":"C9H13N5O3","RT [min]":"6.67","m/z meas.":"240.10227"},{"Metabolite":"Acetaminophen","Molecular Formula":"C8H9NO2","RT [min]":"7.44","m/z meas.":"152.07077"},{"Metabolite":"Adenine","Molecular Formula":"C5H5N5","RT [min]":"7.1","m/z meas.":"136.06187"},{"Metabolite":"Adenosine monophosphate","Molecular Formula":"C10H14N5O7P","RT [min]":"3.04","m/z meas.":"348.07061"},{"Metabolite":"ADP","Molecular Formula":"C10H15N5O10P2","RT [min]":"2.83","m/z meas.":"428.03664"},{"Metabolite":"Alpha-hydroxyhippuric acid","Molecular Formula":"C9H9NO4","RT [min]":"2.04","m/z meas.":"196.06419"},{"Metabolite":"Alpha-N-phenylacetyl-L-glutamine","Molecular Formula":"C13H16N2O4","RT [min]":"1.99","m/z meas.":"265.11215"},{"Metabolite":"Aminoadipic acid","Molecular Formula":"C6H11NO4","RT [min]":"2.86","m/z meas.":"162.07585"},{"Metabolite":"Androstenedione","Molecular Formula":"C19H26O2","RT [min]":"10.77","m/z meas.":"287.19692"},{"Metabolite":"Androsterone","Molecular Formula":"C19H30O2","RT [min]":"17.59","m/z meas.":"291.23245"},{"Metabolite":"Azythromycin","Molecular Formula":"C38H72N2O12","RT [min]":"16.67","m/z meas.":"771.4878"},{"Metabolite":"Benzaldehyde","Molecular Formula":"C7H6O","RT [min]":"13.85","m/z meas.":"107.04923"},{"Metabolite":"Benzene","Molecular Formula":"C6H6","RT [min]":"3.37","m/z meas.":"79.05457"},{"Metabolite":"Butanone","Molecular Formula":"C4H8O","RT [min]":"7.51","m/z meas.":"73.06527"},{"Metabolite":"Cinnamic acid","Molecular Formula":"C9H8O2","RT [min]":"6.58","m/z meas.":"149.05992"},{"Metabolite":"Cortisol","Molecular Formula":"C21H30O5","RT [min]":"15.31","m/z meas.":"363.21478"},{"Metabolite":"Creatine","Molecular Formula":"C4H9N3O2","RT [min]":"2.03","m/z meas.":"132.07647"},{"Metabolite":"Cyclic AMP","Molecular Formula":"C10H12N5O6P","RT [min]":"6.01","m/z meas.":"330.05997"},{"Metabolite":"Cytosine","Molecular Formula":"C4H5N3O","RT [min]":"5.93","m/z meas.":"112.05049"},{"Metabolite":"D-Alanine","Molecular Formula":"C3H7NO2","RT [min]":"2.05","m/z meas.":"90.05517"},{"Metabolite":"D-Glucurono-6,3-lactone","Molecular Formula":"C6H8O6","RT [min]":"3.35","m/z meas.":"177.03314"},{"Metabolite":"D-Serine","Molecular Formula":"C3H7NO3","RT [min]":"7.17","m/z meas.":"106.05012"},{"Metabolite":"Deoxyinosine","Molecular Formula":"C10H12N4O4","RT [min]":"7","m/z meas.":"253.1009"},{"Metabolite":"DGTP","Molecular Formula":"C10H16N5O13P3","RT [min]":"2.98","m/z meas.":"508.00313"},{"Metabolite":"Diacetyl","Molecular Formula":"C4H6O2","RT [min]":"6.88","m/z meas.":"87.04435"},{"Metabolite":"Digoxin","Molecular Formula":"C41H64O14","RT [min]":"14.82","m/z meas.":"391.22019"},{"Metabolite":"DL-2-aminooctanoic acid","Molecular Formula":"C8H17NO2","RT [min]":"2.72","m/z meas.":"160.13345"},{"Metabolite":"DUMP","Molecular Formula":"C9H13N2O8P","RT [min]":"6.23","m/z meas.":"309.05765"},{"Metabolite":"Gamma-Glutamylcysteine","Molecular Formula":"C8H14N2O5S","RT [min]":"7.47","m/z meas.":"251.07013"},{"Metabolite":"Gluconolactone","Molecular Formula":"C6H10O6","RT [min]":"3.37","m/z meas.":"179.04855"},{"Metabolite":"Glucosamine","Molecular Formula":"C6H13NO5","RT [min]":"2.82","m/z meas.":"180.08797"},{"Metabolite":"Glutathione","Molecular Formula":"C10H17N3O6S","RT [min]":"3.37","m/z meas.":"308.09041"},{"Metabolite":"Glycerol","Molecular Formula":"C3H8O3","RT [min]":"2.87","m/z meas.":"93.05468"},{"Metabolite":"Glycerophosphocholine","Molecular Formula":"C8H20NO6P","RT [min]":"1.71","m/z meas.":"258.11042"},{"Metabolite":"Guaifenesin","Molecular Formula":"C10H14O4","RT [min]":"10.81","m/z meas.":"199.09475"},{"Metabolite":"Guanine","Molecular Formula":"C5H5N5O","RT [min]":"3.09","m/z meas.":"152.05668"},{"Metabolite":"Guanosine 5''-diphosphate","Molecular Formula":"C10H15N5O11P2","RT [min]":"3.06","m/z meas.":"444.03164"},{"Metabolite":"Guanosine 5''-triphosphate","Molecular Formula":"C10H16N5O14P3","RT [min]":"3.06","m/z meas.":"523.99806"},{"Metabolite":"Hypoxanthine","Molecular Formula":"C5H4N4O","RT [min]":"3.37","m/z meas.":"137.04561"},{"Metabolite":"Indole","Molecular Formula":"C8H7N","RT [min]":"7.36","m/z meas.":"118.06516"},{"Metabolite":"Indoleacetic acid","Molecular Formula":"C10H9NO2","RT [min]":"11.8","m/z meas.":"176.07088"},{"Metabolite":"Indoleacrylic acid","Molecular Formula":"C11H9NO2","RT [min]":"7.36","m/z meas.":"188.07079"},{"Metabolite":"Isobutyric acid","Molecular Formula":"C4H8O2","RT [min]":"16.33","m/z meas.":"89.06004"},{"Metabolite":"Isovalerylcarnitine","Molecular Formula":"C12H23NO4","RT [min]":"7.6","m/z meas.":"246.17044"},{"Metabolite":"L-Acetylcarnitine","Molecular Formula":"C9H17NO4","RT [min]":"3.09","m/z meas.":"204.12312"},{"Metabolite":"L-Arginine","Molecular Formula":"C6H14N4O2","RT [min]":"1.81","m/z meas.":"175.11933"},{"Metabolite":"L-Carnitine","Molecular Formula":"C7H15NO3","RT [min]":"1.92","m/z meas.":"162.11265"},{"Metabolite":"L-Glutamic acid","Molecular Formula":"C5H9NO4","RT [min]":"1.96","m/z meas.":"148.06057"},{"Metabolite":"L-Glutamine","Molecular Formula":"C5H10N2O3","RT [min]":"3.02","m/z meas.":"147.08438"},{"Metabolite":"L-Histidine","Molecular Formula":"C6H9N3O2","RT [min]":"9.45","m/z meas.":"156.08073"},{"Metabolite":"L-Malic acid","Molecular Formula":"C4H6O5","RT [min]":"6","m/z meas.":"135.02992"},{"Metabolite":"L-Methionine","Molecular Formula":"C5H11NO2S","RT [min]":"3.35","m/z meas.":"150.05814"},{"Metabolite":"L-Norleucine","Molecular Formula":"C6H13NO2","RT [min]":"10.77","m/z meas.":"132.10196"},{"Metabolite":"L-Phenylalanine","Molecular Formula":"C9H11NO2","RT [min]":"6.58","m/z meas.":"166.08629"},{"Metabolite":"L-Threonine","Molecular Formula":"C4H9NO3","RT [min]":"8.02","m/z meas.":"120.0571"},{"Metabolite":"L-Tryptophan","Molecular Formula":"C11H12N2O2","RT [min]":"7.36","m/z meas.":"205.09755"},{"Metabolite":"L-Valine","Molecular Formula":"C5H11NO2","RT [min]":"2.73","m/z meas.":"118.08622"},{"Metabolite":"Maltitol","Molecular Formula":"C12H24O11","RT [min]":"2.02","m/z meas.":"345.13936"},{"Metabolite":"Methylhippuric acid","Molecular Formula":"C10H11NO3","RT [min]":"9.18","m/z meas.":"194.08154"},{"Metabolite":"Mevalonic acid","Molecular Formula":"C6H12O4","RT [min]":"3.37","m/z meas.":"149.08099"},{"Metabolite":"N,N-Dimethylformamide","Molecular Formula":"C3H7NO","RT [min]":"6.39","m/z meas.":"74.06052"},{"Metabolite":"N-Acetyl-D-glucosamine","Molecular Formula":"C8H15NO6","RT [min]":"2.12","m/z meas.":"222.09771"},{"Metabolite":"N-Acetyl-L-alanine","Molecular Formula":"C5H9NO3","RT [min]":"2.34","m/z meas.":"132.06557"},{"Metabolite":"N-Acetylserotonin","Molecular Formula":"C12H14N2O2","RT [min]":"7.56","m/z meas.":"219.11152"},{"Metabolite":"N-Methylnicotinamide","Molecular Formula":"C7H8N2O","RT [min]":"1.93","m/z meas.":"137.07087"},{"Metabolite":"Niacinamide","Molecular Formula":"C6H6N2O","RT [min]":"3.38","m/z meas.":"123.05518"},{"Metabolite":"Normetanephrine","Molecular Formula":"C9H13NO3","RT [min]":"6.9","m/z meas.":"184.09713"},{"Metabolite":"Oxypurinol","Molecular Formula":"C5H4N4O2","RT [min]":"6.28","m/z meas.":"153.04069"},{"Metabolite":"Pantothenic acid","Molecular Formula":"C9H17NO5","RT [min]":"6.9","m/z meas.":"220.11813"},{"Metabolite":"PC(16:0/16:0)","Molecular Formula":"C40H80NO8P","RT [min]":"21.41","m/z meas.":"734.56945"},{"Metabolite":"Phenylacetaldehyde","Molecular Formula":"C8H8O","RT [min]":"17.73","m/z meas.":"121.06485"},{"Metabolite":"Phenylacetic acid","Molecular Formula":"C8H8O2","RT [min]":"12.17","m/z meas.":"137.05988"},{"Metabolite":"Phenylacetylglycine","Molecular Formula":"C10H11NO3","RT [min]":"6.59","m/z meas.":"194.07912"},{"Metabolite":"Phosphocreatine","Molecular Formula":"C4H10N3O5P","RT [min]":"13.85","m/z meas.":"212.03786"},{"Metabolite":"Phosphoric acid","Molecular Formula":"H3O4P","RT [min]":"2.09","m/z meas.":"98.98431"},{"Metabolite":"Propionic acid","Molecular Formula":"C3H6O2","RT [min]":"2.01","m/z meas.":"75.04438"},{"Metabolite":"Pyridine","Molecular Formula":"C5H5N","RT [min]":"3.37","m/z meas.":"80.04983"},{"Metabolite":"Pyroglutamic acid","Molecular Formula":"C5H7NO3","RT [min]":"3.35","m/z meas.":"130.04979"},{"Metabolite":"Pyruvaldehyde","Molecular Formula":"C3H4O2","RT [min]":"3.39","m/z meas.":"73.02868"},{"Metabolite":"Quinic acid","Molecular Formula":"C7H12O6","RT [min]":"6.06","m/z meas.":"215.05301"},{"Metabolite":"Rhamnose","Molecular Formula":"C6H12O5","RT [min]":"2.02","m/z meas.":"165.07591"},{"Metabolite":"Saccharopine","Molecular Formula":"C11H20N2O6","RT [min]":"13.22","m/z meas.":"277.14169"},{"Metabolite":"Spermine","Molecular Formula":"C10H26N4","RT [min]":"1.44","m/z meas.":"203.22332"},{"Metabolite":"Sphingosine","Molecular Formula":"C18H37NO2","RT [min]":"14.61","m/z meas.":"300.29009"},{"Metabolite":"Stearic acid","Molecular Formula":"C18H36O2","RT [min]":"0.94","m/z meas.":"285.27925"},{"Metabolite":"Succinic acid","Molecular Formula":"C4H6O4","RT [min]":"3","m/z meas.":"119.03518"},{"Metabolite":"Succinylacetone","Molecular Formula":"C7H10O4","RT [min]":"10.83","m/z meas.":"159.0653"},{"Metabolite":"Syringic acid","Molecular Formula":"C9H10O5","RT [min]":"7.85","m/z meas.":"199.05805"},{"Metabolite":"Tartaric acid","Molecular Formula":"C4H6O6","RT [min]":"3.37","m/z meas.":"151.0213"},{"Metabolite":"Taurocholic acid","Molecular Formula":"C26H45NO7S","RT [min]":"12.85","m/z meas.":"516.29056"},{"Metabolite":"Thymidine","Molecular Formula":"C10H14N2O5","RT [min]":"10.13","m/z meas.":"243.0881"},{"Metabolite":"Tiglylglycine","Molecular Formula":"C7H11NO3","RT [min]":"21.85","m/z meas.":"158.08139"},{"Metabolite":"Tolnaftate","Molecular Formula":"C19H17NOS","RT [min]":"9.64","m/z meas.":"308.11172"},{"Metabolite":"Trehalose","Molecular Formula":"C12H22O11","RT [min]":"9.78","m/z meas.":"343.12906"},{"Metabolite":"Uracil","Molecular Formula":"C4H4N2O2","RT [min]":"3.27","m/z meas.":"113.03451"},{"Metabolite":"Urea","Molecular Formula":"CH4N2O","RT [min]":"13.85","m/z meas.":"61.04007"},{"Metabolite":"Ureidosuccinic acid","Molecular Formula":"C5H8N2O5","RT [min]":"14.6","m/z meas.":"177.05496"},{"Metabolite":"Uric acid","Molecular Formula":"C5H4N4O3","RT [min]":"3.37","m/z meas.":"169.03173"},{"Metabolite":"Uridine","Molecular Formula":"C9H12N2O6","RT [min]":"14.6","m/z meas.":"245.07886"},{"Metabolite":"Urocanic acid","Molecular Formula":"C6H6N2O2","RT [min]":"0.47","m/z meas.":"139.05025"},{"Metabolite":"Verapamil","Molecular Formula":"C27H38N2O4","RT [min]":"8.46","m/z meas.":"455.28677"},{"Metabolite":"Xanthosine","Molecular Formula":"C10H12N4O6","RT [min]":"6.28","m/z meas.":"285.08347"}]
}

}