{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001778","ANALYSIS_ID":"AN002887","VERSION":"1","CREATED_ON":"May 8, 2021, 10:02 am"},

"PROJECT":{"PROJECT_TYPE":"MS based metabolomics","PROJECT_SUMMARY":"Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass spectrometry (MS) are among the highest-performing analytical platforms in metabolomics. Their high mass measurement accuracy and mass resolving power enable detailed investigation of biological metabolomes. Non-targeted MS experiments, however, yield extremely complex datasets that make metabolite annotation very challenging, if not impossible. High-resolution accurate mass measurements greatly facilitate this process by reducing mass errors and spectral overlaps. When applied together with relative isotopic abundance (RIA) measurements, heuristic rules, and constraints during searches, the number of candidate elemental formula(s) can be significantly reduced. Here, we evaluate the performance of two leading analytical MS platforms, Orbitrap ID-X and 12T solariX FT-ICR mass spectrometers, in terms of mass accuracy and RIA measurements, and how these factors affect the assignment of the correct elemental formulae in metabolite annotation.","INSTITUTE":"Georgia Institute of Technology","DEPARTMENT":"Chemistry","LABORATORY":"Fernández","FIRST_NAME":"Danning","ADDRESS":"901 Atlantic Dr NE, Atlanta, GA, 30332, USA","EMAIL":"dhuang74@gatech.edu","PHONE":"404-512-7523","PROJECT_TITLE":"Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Metabolite Annotation (part II)","LAST_NAME":"Huang"},

"STUDY":{"STUDY_TITLE":"Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Metabolite Annotation","STUDY_SUMMARY":"Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass spectrometry (MS) are among the highest-performing analytical platforms in metabolomics. Their high mass measurement accuracy and mass resolving power enable detailed investigation of biological metabolomes. Non-targeted MS experiments, however, yield extremely complex datasets that make metabolite annotation very challenging, if not impossible. High-resolution accurate mass measurements greatly facilitate this process by reducing mass errors and spectral overlaps. When applied together with relative isotopic abundance (RIA) measurements, heuristic rules, and constraints during searches, the number of candidate elemental formula(s) can be significantly reduced. Here, we evaluate the performance of two leading analytical MS platforms, Orbitrap ID-X and 12T solariX FT-ICR mass spectrometers, in terms of mass accuracy and RIA measurements, and how these factors affect the assignment of the correct elemental formulae in metabolite annotation.","INSTITUTE":"Georgia Institute of Technology","DEPARTMENT":"Chemistry","LABORATORY":"Fernández","LAST_NAME":"Huang","FIRST_NAME":"Danning","ADDRESS":"901 Atlantic Dr NE","EMAIL":"dhuang74@gatech.edu","STUDY_TYPE":"MS based metabolomics","PHONE":"4045127523"},

"SUBJECT":{"SUBJECT_TYPE":"Synthetic sample"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Model mixture 1",
"Factors":{"Experimental Condition":"8M - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_8M_neg_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 2",
"Factors":{"Experimental Condition":"8M - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_8M_neg_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 3",
"Factors":{"Experimental Condition":"8M - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_8M_pos_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 4",
"Factors":{"Experimental Condition":"8M - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_8M_pos_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 5",
"Factors":{"Experimental Condition":"8M - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_8M_pos_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 1",
"Factors":{"Experimental Condition":"8M - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_8M_neg_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 2",
"Factors":{"Experimental Condition":"8M - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_8M_neg_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 3",
"Factors":{"Experimental Condition":"8M - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_8M_neg_3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 4",
"Factors":{"Experimental Condition":"8M - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_8M_pos_1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 5",
"Factors":{"Experimental Condition":"8M - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_8M_pos_2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 6",
"Factors":{"Experimental Condition":"8M - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_8M_pos_3.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"PD1074 C. elegans samples (~10 mg) were collected and lyophilized.","SAMPLE_TYPE":"Worms","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"standard PD1047 C.elegans treatment"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Model Mixture Sample Preparation One hundred and four selected chemical standard compounds were purchased from Sigma-Aldrich (St. Louis, MO, USA) and used to prepare stock solutions at a concentration of 0.001 M in LC-MS grade methanol (Fisher Scientific, Pittsburgh, PA, USA). These standards were selected because they map to key metabolic pathways, some involved in cancer. If a chemical could not be completely dissolved in methanol, LC-MS grade water (Fisher Scientific, Pittsburgh, PA, USA) was added to increase solubility. A pooled sample of 104 standard compounds was diluted with methanol at a final concentration of 5 μM. PD1074 C. elegans Bio-mixture Sample Preparation Three 2.0 mm zirconium oxide beads and ~75 μL volume of 0.5 mm glass beads were added to each lyophilized PD1074 C. elegans sample (~10 mg). Samples were placed in a TissueLyser II (QIAGEN, Hilden, Germany) and homogenized at 1,800 rpm, -80 °C for 3 min. One and a half mL of 80% methanol (in water) was added to each homogenized sample. Samples were then shaken using an Isotemp high speed shaker (Fisher Scientific, Pittsburgh, PA, USA) at 1,500 rpm for 30 min, and centrifuged at 22,100 g for 5 min. The supernatant was collected, dried and stored at -80 °C. Prior to MS analysis, dried C. elegans matrices were resuspended with 1 mL LC-MS grade methanol containing the 104 standard compounds at a 5 μM concentration."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"None (Direct infusion)","INSTRUMENT_NAME":"none","COLUMN_NAME":"none"},

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

"MS":{"INSTRUMENT_NAME":"Bruker Solarix FT-ICR-MS","INSTRUMENT_TYPE":"FT-ICR","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Samples were analyzed in positive and negative ion modes with direct infusion FT-ICR MS. A spectral size of 8 M was used for data acquisition with an ion accumulation time of 0.025 s and a scan range of 73.71 – 1000.00 m/z. Average scans were set to 200. Raw data files were converted into mzML format using MSConvert. Spectral features were extracted using MZmine 2.51.","CAPILLARY_VOLTAGE":"-4.5kV","DRY_GAS_FLOW":"4.0 L/min","DRY_GAS_TEMP":"180 °C","NEBULIZER":"0.5bar"},

"MS_METABOLITE_DATA":{
"Units":"Da",

"Data":[{"Metabolite":"glycolic acid","Model mixture 1":"75.00876","Model mixture 2":"75.00877","PD1074 C. elegans mixture 1":"75.00877","PD1074 C. elegans mixture 2":"75.00877","PD1074 C. elegans mixture 3":"75.00877"},{"Metabolite":"Pyruvate","Model mixture 1":"87.00878","Model mixture 2":"87.00879","PD1074 C. elegans mixture 1":"87.00879","PD1074 C. elegans mixture 2":"87.00879","PD1074 C. elegans mixture 3":"87.00879"},{"Metabolite":"Alanine","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"L-Lactate","Model mixture 1":"89.02441","Model mixture 2":"89.02441","PD1074 C. elegans mixture 1":"89.02443","PD1074 C. elegans mixture 2":"89.02443","PD1074 C. elegans mixture 3":"89.02443"},{"Metabolite":"Acetoacetate","Model mixture 1":"101.02441","Model mixture 2":"101.02441","PD1074 C. elegans mixture 1":"101.02443","PD1074 C. elegans mixture 2":"101.02443","PD1074 C. elegans mixture 3":"101.02443"},{"Metabolite":"2-Aminoisobutyric acid","Model mixture 1":"102.05606","Model mixture 2":"102.05606","PD1074 C. elegans mixture 1":"102.05607","PD1074 C. elegans mixture 2":"102.05607","PD1074 C. elegans mixture 3":"102.05608"},{"Metabolite":"Choline","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"Malonic acid","Model mixture 1":"103.00368","Model mixture 2":"103.00368","PD1074 C. elegans mixture 1":"103.00368","PD1074 C. elegans mixture 2":"103.00369","PD1074 C. elegans mixture 3":"103.00369"},{"Metabolite":"L-Serine","Model mixture 1":"104.03532","Model mixture 2":"104.03532","PD1074 C. elegans mixture 1":"104.03533","PD1074 C. elegans mixture 2":"104.03534","PD1074 C. elegans mixture 3":"104.03534"},{"Metabolite":"L-Glyceric acid","Model mixture 1":"105.01934","Model mixture 2":"105.01935","PD1074 C. elegans mixture 1":"105.01936","PD1074 C. elegans mixture 2":"105.01936","PD1074 C. elegans mixture 3":"105.01936"},{"Metabolite":"Cytosine","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"Histamine","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"Uracil","Model mixture 1":"111.02","Model mixture 2":"111.02","PD1074 C. elegans mixture 1":"111.02002","PD1074 C. elegans mixture 2":"111.02002","PD1074 C. elegans mixture 3":"111.02002"},{"Metabolite":"L-Proline (Reagents Plus)","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"Fumarate dibasic","Model mixture 1":"115.0037","Model mixture 2":"115.0037","PD1074 C. elegans mixture 1":"115.00372","PD1074 C. elegans mixture 2":"115.00372","PD1074 C. elegans mixture 3":"115.00372"},{"Metabolite":"N-Acetylglycine","Model mixture 1":"116.03532","Model mixture 2":"116.03532","PD1074 C. elegans mixture 1":"116.03533","PD1074 C. elegans mixture 2":"116.03533","PD1074 C. elegans mixture 3":"116.03533"},{"Metabolite":"L-Valine","Model mixture 1":"116.07172","Model mixture 2":"116.07172","PD1074 C. elegans mixture 1":"116.07173","PD1074 C. elegans mixture 2":"116.07173","PD1074 C. elegans mixture 3":"116.07173"},{"Metabolite":"Succinate (dibasic)","Model mixture 1":"117.01933","Model mixture 2":"117.01933","PD1074 C. elegans mixture 1":"117.01935","PD1074 C. elegans mixture 2":"117.01935","PD1074 C. elegans mixture 3":"117.01935"},{"Metabolite":"L-Threonine","Model mixture 1":"118.05097","Model mixture 2":"118.05097","PD1074 C. elegans mixture 1":"118.05099","PD1074 C. elegans mixture 2":"118.05099","PD1074 C. elegans mixture 3":"118.05099"},{"Metabolite":"D-(-)-Erythrose","Model mixture 1":"119.03499","Model mixture 2":"119.03499","PD1074 C. elegans mixture 1":"119.035","PD1074 C. elegans mixture 2":"119.035","PD1074 C. elegans mixture 3":"119.035"},{"Metabolite":"Nicotinamide","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"Nicotinic acid","Model mixture 1":"122.02475","Model mixture 2":"122.02475","PD1074 C. elegans mixture 1":"122.02477","PD1074 C. elegans mixture 2":"122.02477","PD1074 C. elegans mixture 3":"122.02477"},{"Metabolite":"Taurine","Model mixture 1":"124.0074","Model mixture 2":"124.0074","PD1074 C. elegans mixture 1":"124.00742","PD1074 C. elegans mixture 2":"124.00742","PD1074 C. elegans mixture 3":"124.00742"},{"Metabolite":"Pyroglutamic acid","Model mixture 1":"128.03534","Model mixture 2":"128.03534","PD1074 C. elegans mixture 1":"128.03535","PD1074 C. elegans mixture 2":"128.03535","PD1074 C. elegans mixture 3":"128.03535"},{"Metabolite":"Citraconic acid","Model mixture 1":"129.01935","Model mixture 2":"129.01935","PD1074 C. elegans mixture 1":"129.01936","PD1074 C. elegans mixture 2":"129.01936","PD1074 C. elegans mixture 3":"129.01936"},{"Metabolite":"trans-4-Hydroxy-L-proline","Model mixture 1":"130.05098","Model mixture 2":"130.05098","PD1074 C. elegans mixture 1":"130.05099","PD1074 C. elegans mixture 2":"130.05099","PD1074 C. elegans mixture 3":"130.05099"},{"Metabolite":"creatine","Model mixture 1":"130.06221","Model mixture 2":"130.06221","PD1074 C. elegans mixture 1":"130.06223","PD1074 C. elegans mixture 2":"130.06223","PD1074 C. elegans mixture 3":"130.06223"},{"Metabolite":"L-Leucine","Model mixture 1":"130.08737","Model mixture 2":"130.08737","PD1074 C. elegans mixture 1":"130.08739","PD1074 C. elegans mixture 2":"130.08739","PD1074 C. elegans mixture 3":"130.08739"},{"Metabolite":"Glutaric acid","Model mixture 1":"131.035","Model mixture 2":"131.035","PD1074 C. elegans mixture 1":"131.035","PD1074 C. elegans mixture 2":"131.035","PD1074 C. elegans mixture 3":"131.03502"},{"Metabolite":"L-Asparagine","Model mixture 1":"131.04623","Model mixture 2":"131.04623","PD1074 C. elegans mixture 1":"131.04625","PD1074 C. elegans mixture 2":"131.04625","PD1074 C. elegans mixture 3":"131.04625"},{"Metabolite":"L-Leucic acid","Model mixture 1":"131.0714","Model mixture 2":"131.0714","PD1074 C. elegans mixture 1":"131.0714","PD1074 C. elegans mixture 2":"131.0714","PD1074 C. elegans mixture 3":"131.07141"},{"Metabolite":"L-Ornithine","Model mixture 1":"131.08261","Model mixture 2":"131.08261","PD1074 C. elegans mixture 1":"131.08263","PD1074 C. elegans mixture 2":"131.08263","PD1074 C. elegans mixture 3":"131.08263"},{"Metabolite":"L-Aspartic acid","Model mixture 1":"132.03024","Model mixture 2":"132.03026","PD1074 C. elegans mixture 1":"132.03026","PD1074 C. elegans mixture 2":"132.03026","PD1074 C. elegans mixture 3":"132.03027"},{"Metabolite":"DL-Malic acid","Model mixture 1":"133.01425","Model mixture 2":"133.01425","PD1074 C. elegans mixture 1":"133.01427","PD1074 C. elegans mixture 2":"133.01427","PD1074 C. elegans mixture 3":"133.01427"},{"Metabolite":"Adenine","Model mixture 1":"134.04724","Model mixture 2":"134.04724","PD1074 C. elegans mixture 1":"134.04726","PD1074 C. elegans mixture 2":"134.04726","PD1074 C. elegans mixture 3":"134.04726"},{"Metabolite":"Hypoxanthine","Model mixture 1":"135.03125","Model mixture 2":"135.03125","PD1074 C. elegans mixture 1":"135.03127","PD1074 C. elegans mixture 2":"135.03127","PD1074 C. elegans mixture 3":"135.03127"},{"Metabolite":"Anthranilic acid","Model mixture 1":"136.04042","Model mixture 2":"136.04044","PD1074 C. elegans mixture 1":"136.04044","PD1074 C. elegans mixture 2":"136.04044","PD1074 C. elegans mixture 3":"136.04045"},{"Metabolite":"Acetylcholine","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"alpha-Ketoglutaric acid","Model mixture 1":"145.01425","Model mixture 2":"145.01427","PD1074 C. elegans mixture 1":"145.01427","PD1074 C. elegans mixture 2":"145.01427","PD1074 C. elegans mixture 3":"145.01427"},{"Metabolite":"Adipic acid","Model mixture 1":"145.05066","Model mixture 2":"145.05066","PD1074 C. elegans mixture 1":"145.05066","PD1074 C. elegans mixture 2":"145.05066","PD1074 C. elegans mixture 3":"145.05066"},{"Metabolite":"L-Glutamine","Model mixture 1":"145.06189","Model mixture 2":"145.06189","PD1074 C. elegans mixture 1":"145.06189","PD1074 C. elegans mixture 2":"145.06189","PD1074 C. elegans mixture 3":"145.0619"},{"Metabolite":"L-Lysine","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"L-Glutamic acid","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"146.04591","PD1074 C. elegans mixture 2":"146.04591","PD1074 C. elegans mixture 3":"146.04591"},{"Metabolite":"L-Methionine","Model mixture 1":"148.04378","Model mixture 2":"148.04379","PD1074 C. elegans mixture 1":"148.04379","PD1074 C. elegans mixture 2":"148.04379","PD1074 C. elegans mixture 3":"148.04379"},{"Metabolite":"Xanthine","Model mixture 1":"151.02615","Model mixture 2":"151.02617","PD1074 C. elegans mixture 1":"151.02617","PD1074 C. elegans mixture 2":"151.02617","PD1074 C. elegans mixture 3":"151.02617"},{"Metabolite":"Cystamine","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"Histidine","Model mixture 1":"154.06223","Model mixture 2":"154.06223","PD1074 C. elegans mixture 1":"154.06224","PD1074 C. elegans mixture 2":"154.06224","PD1074 C. elegans mixture 3":"154.06224"},{"Metabolite":"Orotic acid","Model mixture 1":"155.00983","Model mixture 2":"155.00984","PD1074 C. elegans mixture 1":"155.00986","PD1074 C. elegans mixture 2":"155.00986","PD1074 C. elegans mixture 3":"155.00986"},{"Metabolite":"Allantoin","Model mixture 1":"157.03671","Model mixture 2":"157.03673","PD1074 C. elegans mixture 1":"157.03673","PD1074 C. elegans mixture 2":"157.03673","PD1074 C. elegans mixture 3":"157.03673"},{"Metabolite":"DL-2-Aminoadipic acid","Model mixture 1":"160.06155","Model mixture 2":"160.06155","PD1074 C. elegans mixture 1":"160.06157","PD1074 C. elegans mixture 2":"160.06157","PD1074 C. elegans mixture 3":"160.06157"},{"Metabolite":"Carnitine","Model mixture 1":"n/a","Model mixture 2":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a"},{"Metabolite":"Phenylpyruvic acid","Model mixture 1":"163.04008","Model mixture 2":"163.04008","PD1074 C. elegans mixture 1":"163.0401","PD1074 C. elegans mixture 2":"163.0401","PD1074 C. elegans mixture 3":"163.0401"},{"Metabolite":"7-methylguanine","Model mixture 1":"164.0578","Model mixture 2":"164.0578","PD1074 C. elegans mixture 1":"164.0578","PD1074 C. elegans mixture 2":"164.05782","PD1074 C. elegans mixture 3":"164.05782"},{"Metabolite":"L-Phenylalanine","Model mixture 1":"164.07173","Model mixture 2":"164.07173","PD1074 C. elegans mixture 1":"164.07175","PD1074 C. elegans mixture 2":"164.07175","PD1074 C. elegans mixture 3":"164.07175"},{"Metabolite":"Phospho(enol)pyruvic acid","Model mixture 1":"166.97513","Model mixture 2":"166.97513","PD1074 C. elegans mixture 1":"166.97513","PD1074 C. elegans mixture 2":"166.97513","PD1074 C. elegans mixture 3":"166.97514"},{"Metabolite":"Uric Acid","Model mixture 1":"167.02107","Model mixture 2":"167.02109","PD1074 C. elegans mixture 1":"167.02109","PD1074 C. elegans mixture 2":"167.02109","PD1074 C. elegans mixture 3":"167.02109"},{"Metabolite":"trans-Aconitic acid","Model mixture 1":"173.00916","Model mixture 2":"173.00917","PD1074 C. elegans mixture 1":"173.00917","PD1074 C. elegans mixture 2":"173.00919","PD1074 C. elegans mixture 3":"173.00919"},{"Metabolite":"Shikimic acid","Model mixture 1":"173.04555","Model mixture 2":"173.04555","PD1074 C. elegans mixture 1":"173.04556","PD1074 C. elegans mixture 2":"173.04556","PD1074 C. elegans mixture 3":"173.04556"},{"Metabolite":"Arginine","Model mixture 1":"173.1044","Model mixture 2":"173.1044","PD1074 C. elegans mixture 1":"173.10442","PD1074 C. elegans mixture 2":"173.1044","PD1074 C. elegans mixture 3":"173.10443"},{"Metabolite":"L-citrulline","Model mixture 1":"174.08842","Model mixture 2":"174.08844","PD1074 C. elegans mixture 1":"174.08844","PD1074 C. elegans mixture 2":"174.08844","PD1074 C. elegans mixture 3":"174.08846"},{"Metabolite":"Hippuric acid","Model mixture 1":"178.05098","Model mixture 2":"178.05098","PD1074 C. elegans mixture 1":"178.05098","PD1074 C. elegans mixture 2":"178.05098","PD1074 C. elegans mixture 3":"178.05098"},{"Metabolite":"4-Hydroxyphenylpyruvic acid","Model mixture 1":"179.03499","Model mixture 2":"179.035","PD1074 C. elegans mixture 1":"179.035","PD1074 C. elegans mixture 2":"179.035","PD1074 C. elegans mixture 3":"179.035"},{"Metabolite":"myo-Inositol","Model mixture 1":"179.05614","Model mixture 2":"179.05614","PD1074 C. elegans mixture 1":"179.05612","PD1074 C. elegans mixture 2":"179.05614","PD1074 C. elegans mixture 3":"179.05612"},{"Metabolite":"L-Tyrosine","Model mixture 1":"180.06665","Model mixture 2":"180.06665","PD1074 C. elegans mixture 1":"180.06665","PD1074 C. elegans mixture 2":"180.06665","PD1074 C. elegans mixture 3":"180.06667"},{"Metabolite":"Homovanillic acid","Model mixture 1":"181.05066","Model mixture 2":"181.05066","PD1074 C. elegans mixture 1":"181.05067","PD1074 C. elegans mixture 2":"181.05067","PD1074 C. elegans mixture 3":"181.05067"},{"Metabolite":"D-Sorbitol","Model mixture 1":"181.07178","Model mixture 2":"181.07179","PD1074 C. elegans mixture 1":"181.07181","PD1074 C. elegans mixture 2":"181.07181","PD1074 C. elegans mixture 3":"181.07181"},{"Metabolite":"4-Pyridoxic acid","Model mixture 1":"182.04588","Model mixture 2":"182.04588","PD1074 C. elegans mixture 1":"182.0459","PD1074 C. elegans mixture 2":"182.0459","PD1074 C. elegans mixture 3":"182.0459"},{"Metabolite":"DL-Normetanephrine","Model mixture 1":"182.08226","Model mixture 2":"182.08228","PD1074 C. elegans mixture 1":"182.08231","PD1074 C. elegans mixture 2":"182.08229","PD1074 C. elegans mixture 3":"182.08237"},{"Metabolite":"Kynurenic acid","Model mixture 1":"188.03534","Model mixture 2":"188.03534","PD1074 C. elegans mixture 1":"188.03535","PD1074 C. elegans mixture 2":"188.03535","PD1074 C. elegans mixture 3":"188.03535"},{"Metabolite":"D-Glucuronic acid","Model mixture 1":"193.03542","Model mixture 2":"193.03542","PD1074 C. elegans mixture 1":"193.03542","PD1074 C. elegans mixture 2":"193.03542","PD1074 C. elegans mixture 3":"193.03543"},{"Metabolite":"L-Tryptophan","Model mixture 1":"203.0826","Model mixture 2":"203.0826","PD1074 C. elegans mixture 1":"203.0826","PD1074 C. elegans mixture 2":"203.0826","PD1074 C. elegans mixture 3":"203.08261"},{"Metabolite":"Xanthurenic acid","Model mixture 1":"204.03024","Model mixture 2":"204.03024","PD1074 C. elegans mixture 1":"204.03026","PD1074 C. elegans mixture 2":"204.03026","PD1074 C. elegans mixture 3":"204.03026"},{"Metabolite":"L-Kynurenine","Model mixture 1":"207.07755","Model mixture 2":"207.07755","PD1074 C. elegans mixture 1":"207.07755","PD1074 C. elegans mixture 2":"207.07755","PD1074 C. elegans mixture 3":"207.07755"},{"Metabolite":"undecanedioic acid","Model mixture 1":"215.12888","Model mixture 2":"215.12889","PD1074 C. elegans mixture 1":"215.12889","PD1074 C. elegans mixture 2":"215.12889","PD1074 C. elegans mixture 3":"215.12889"},{"Metabolite":"5'-Hydroxy-L-tryptophan","Model mixture 1":"219.07755","Model mixture 2":"219.07755","PD1074 C. elegans mixture 1":"219.07755","PD1074 C. elegans mixture 2":"219.07755","PD1074 C. elegans mixture 3":"219.07755"},{"Metabolite":"3-Nitro-L-Tyrosine","Model mixture 1":"225.05171","Model mixture 2":"225.05171","PD1074 C. elegans mixture 1":"225.05171","PD1074 C. elegans mixture 2":"225.05171","PD1074 C. elegans mixture 3":"225.05171"},{"Metabolite":"2'-Deoxyuridine","Model mixture 1":"227.06735","Model mixture 2":"227.06737","PD1074 C. elegans mixture 1":"227.06737","PD1074 C. elegans mixture 2":"227.06737","PD1074 C. elegans mixture 3":"227.06737"},{"Metabolite":"Myristic acid","Model mixture 1":"227.20168","Model mixture 2":"227.20168","PD1074 C. elegans mixture 1":"227.20168","PD1074 C. elegans mixture 2":"227.20169","PD1074 C. elegans mixture 3":"227.20169"},{"Metabolite":"Melatonin","Model mixture 1":"231.11391","Model mixture 2":"231.11392","PD1074 C. elegans mixture 1":"231.11391","PD1074 C. elegans mixture 2":"231.11392","PD1074 C. elegans mixture 3":"231.11392"},{"Metabolite":"L-Cystine","Model mixture 1":"239.01662","Model mixture 2":"239.01662","PD1074 C. elegans mixture 1":"239.01665","PD1074 C. elegans mixture 2":"239.01663","PD1074 C. elegans mixture 3":"239.01662"},{"Metabolite":"Cytidine","Model mixture 1":"242.07823","Model mixture 2":"242.07825","PD1074 C. elegans mixture 1":"242.07822","PD1074 C. elegans mixture 2":"242.07823","PD1074 C. elegans mixture 3":"242.07823"},{"Metabolite":"Uridine","Model mixture 1":"243.06229","Model mixture 2":"243.0623","PD1074 C. elegans mixture 1":"243.06229","PD1074 C. elegans mixture 2":"243.06229","PD1074 C. elegans mixture 3":"243.06229"},{"Metabolite":"Biotin","Model mixture 1":"243.08092","Model mixture 2":"243.08092","PD1074 C. elegans mixture 1":"243.0809","PD1074 C. elegans mixture 2":"243.0809","PD1074 C. elegans mixture 3":"243.0809"},{"Metabolite":"Pyridoxal 5' phosphate","Model mixture 1":"246.01732","Model mixture 2":"246.01732","PD1074 C. elegans mixture 1":"246.0173","PD1074 C. elegans mixture 2":"246.0173","PD1074 C. elegans mixture 3":"246.01732"},{"Metabolite":"α-D-Glucose 1-phosphate","Model mixture 1":"259.02246","Model mixture 2":"259.02246","PD1074 C. elegans mixture 1":"259.02246","PD1074 C. elegans mixture 2":"259.02246","PD1074 C. elegans mixture 3":"259.02246"},{"Metabolite":"O-phospho-L-tyrosine","Model mixture 1":"260.03296","Model mixture 2":"260.03296","PD1074 C. elegans mixture 1":"260.03293","PD1074 C. elegans mixture 2":"260.03293","PD1074 C. elegans mixture 3":"260.03293"},{"Metabolite":"Adenosine","Model mixture 1":"266.08948","Model mixture 2":"266.08948","PD1074 C. elegans mixture 1":"266.08945","PD1074 C. elegans mixture 2":"266.08945","PD1074 C. elegans mixture 3":"266.08945"},{"Metabolite":"Inosine","Model mixture 1":"267.07352","Model mixture 2":"267.07352","PD1074 C. elegans mixture 1":"267.07349","PD1074 C. elegans mixture 2":"267.07349","PD1074 C. elegans mixture 3":"267.07349"},{"Metabolite":"Heptadecanoic acid","Model mixture 1":"269.24866","Model mixture 2":"269.24866","PD1074 C. elegans mixture 1":"269.24863","PD1074 C. elegans mixture 2":"269.24863","PD1074 C. elegans mixture 3":"269.24866"},{"Metabolite":"Guanosine","Model mixture 1":"282.08444","Model mixture 2":"282.08444","PD1074 C. elegans mixture 1":"282.08441","PD1074 C. elegans mixture 2":"282.08441","PD1074 C. elegans mixture 3":"282.08441"},{"Metabolite":"Xanthosine","Model mixture 1":"283.06845","Model mixture 2":"283.06845","PD1074 C. elegans mixture 1":"283.06842","PD1074 C. elegans mixture 2":"283.06842","PD1074 C. elegans mixture 3":"283.06842"},{"Metabolite":"2'-Deoxycytidine 5'-monophosphate","Model mixture 1":"306.04968","Model mixture 2":"306.04971","PD1074 C. elegans mixture 1":"306.04968","PD1074 C. elegans mixture 2":"306.04968","PD1074 C. elegans mixture 3":"306.04968"},{"Metabolite":"L-Glutathione Reduced","Model mixture 1":"306.07648","Model mixture 2":"306.07651","PD1074 C. elegans mixture 1":"306.07648","PD1074 C. elegans mixture 2":"306.07648","PD1074 C. elegans mixture 3":"306.07648"},{"Metabolite":"Cytidine 5'-Monophosphate","Model mixture 1":"322.04468","Model mixture 2":"322.04468","PD1074 C. elegans mixture 1":"322.04459","PD1074 C. elegans mixture 2":"322.04459","PD1074 C. elegans mixture 3":"322.04459"},{"Metabolite":"D-Fructose 1,6-biphosphate","Model mixture 1":"338.98877","Model mixture 2":"338.98877","PD1074 C. elegans mixture 1":"338.98871","PD1074 C. elegans mixture 2":"338.98871","PD1074 C. elegans mixture 3":"338.98871"},{"Metabolite":"Sucrose","Model mixture 1":"341.10892","Model mixture 2":"341.10892","PD1074 C. elegans mixture 1":"341.10886","PD1074 C. elegans mixture 2":"341.10886","PD1074 C. elegans mixture 3":"341.10886"},{"Metabolite":"Gibberellic acid","Model mixture 1":"345.13434","Model mixture 2":"345.13434","PD1074 C. elegans mixture 1":"345.13425","PD1074 C. elegans mixture 2":"345.13425","PD1074 C. elegans mixture 3":"345.13425"},{"Metabolite":"Adenosine 5'-Monophosphate","Model mixture 1":"346.05582","Model mixture 2":"346.05582","PD1074 C. elegans mixture 1":"346.05576","PD1074 C. elegans mixture 2":"346.05576","PD1074 C. elegans mixture 3":"346.05576"},{"Metabolite":"Inosine 5'-monophosphate","Model mixture 1":"347.03983","Model mixture 2":"347.03983","PD1074 C. elegans mixture 1":"347.03976","PD1074 C. elegans mixture 2":"347.03976","PD1074 C. elegans mixture 3":"347.03976"},{"Metabolite":"Chenodeoxycholate","Model mixture 1":"391.28543","Model mixture 2":"391.28543","PD1074 C. elegans mixture 1":"391.28534","PD1074 C. elegans mixture 2":"391.28534","PD1074 C. elegans mixture 3":"391.28537"},{"Metabolite":"Glycochenodeoxycholate","Model mixture 1":"448.3067","Model mixture 2":"448.3067","PD1074 C. elegans mixture 1":"448.30664","PD1074 C. elegans mixture 2":"448.30664","PD1074 C. elegans mixture 3":"448.30664"},{"Metabolite":"Glycocholic acid","Model mixture 1":"464.30185","Model mixture 2":"464.30188","PD1074 C. elegans mixture 1":"464.30164","PD1074 C. elegans mixture 2":"464.30164","PD1074 C. elegans mixture 3":"464.30164"},{"Metabolite":"Adenosine 5'-triphosphate","Model mixture 1":"505.98862","Model mixture 2":"505.98865","PD1074 C. elegans mixture 1":"505.98843","PD1074 C. elegans mixture 2":"505.98843","PD1074 C. elegans mixture 3":"505.98846"},{"Metabolite":"L-Glutathione Oxidized","Model mixture 1":"611.14478","Model mixture 2":"611.14484","PD1074 C. elegans mixture 1":"611.14459","PD1074 C. elegans mixture 2":"611.14459","PD1074 C. elegans mixture 3":"611.14459"}],

"Metabolites":[{"Metabolite":"glycolic acid","Elemental Formula":"C2H4O3","Theoretical Mass (Neg)":"75.00877"},{"Metabolite":"Pyruvate","Elemental Formula":"C3H4O3","Theoretical Mass (Neg)":"87.00877"},{"Metabolite":"Alanine","Elemental Formula":"C3H7NO2","Theoretical Mass (Neg)":"88.0404"},{"Metabolite":"L-Lactate","Elemental Formula":"C3H6O3","Theoretical Mass (Neg)":"89.02442"},{"Metabolite":"Acetoacetate","Elemental Formula":"C4H6O3","Theoretical Mass (Neg)":"101.02442"},{"Metabolite":"2-Aminoisobutyric acid","Elemental Formula":"C4H9NO2","Theoretical Mass (Neg)":"102.05605"},{"Metabolite":"Choline","Elemental Formula":"C5H14NO","Theoretical Mass (Neg)":"102.09244"},{"Metabolite":"Malonic acid","Elemental Formula":"C3H4O4","Theoretical Mass (Neg)":"103.00368"},{"Metabolite":"L-Serine","Elemental Formula":"C3H7NO3","Theoretical Mass (Neg)":"104.03532"},{"Metabolite":"L-Glyceric acid","Elemental Formula":"C3H6O4","Theoretical Mass (Neg)":"105.01933"},{"Metabolite":"Cytosine","Elemental Formula":"C4H5N3O","Theoretical Mass (Neg)":"110.03599"},{"Metabolite":"Histamine","Elemental Formula":"C5H9N3","Theoretical Mass (Neg)":"110.07237"},{"Metabolite":"Uracil","Elemental Formula":"C4H4N2O2","Theoretical Mass (Neg)":"111.02"},{"Metabolite":"L-Proline (Reagents Plus)","Elemental Formula":"C5H9NO2","Theoretical Mass (Neg)":"114.0555"},{"Metabolite":"Fumarate dibasic","Elemental Formula":"C4H4O4","Theoretical Mass (Neg)":"115.00368"},{"Metabolite":"N-Acetylglycine","Elemental Formula":"C4H7NO3","Theoretical Mass (Neg)":"116.03532"},{"Metabolite":"L-Valine","Elemental Formula":"C5H11NO2","Theoretical Mass (Neg)":"116.0717"},{"Metabolite":"Succinate (dibasic)","Elemental Formula":"C4H6O4","Theoretical Mass (Neg)":"117.01933"},{"Metabolite":"L-Threonine","Elemental Formula":"C4H9NO3","Theoretical Mass (Neg)":"118.05097"},{"Metabolite":"D-(-)-Erythrose","Elemental Formula":"C4H8O4","Theoretical Mass (Neg)":"119.03498"},{"Metabolite":"Nicotinamide","Elemental Formula":"C6H6N2O","Theoretical Mass (Neg)":"121.04074"},{"Metabolite":"Nicotinic acid","Elemental Formula":"C6H5NO2","Theoretical Mass (Neg)":"122.02475"},{"Metabolite":"Taurine","Elemental Formula":"C2H7NO3S","Theoretical Mass (Neg)":"124.00739"},{"Metabolite":"Pyroglutamic acid","Elemental Formula":"C5H7NO3","Theoretical Mass (Neg)":"128.03532"},{"Metabolite":"Citraconic acid","Elemental Formula":"C5H6O4","Theoretical Mass (Neg)":"129.01933"},{"Metabolite":"trans-4-Hydroxy-L-proline","Elemental Formula":"C5H9NO3","Theoretical Mass (Neg)":"130.05097"},{"Metabolite":"creatine","Elemental Formula":"C4H9N3O2","Theoretical Mass (Neg)":"130.0622"},{"Metabolite":"L-Leucine","Elemental Formula":"C6H13NO2","Theoretical Mass (Neg)":"130.08735"},{"Metabolite":"Glutaric acid","Elemental Formula":"C5H8O4","Theoretical Mass (Neg)":"131.03498"},{"Metabolite":"L-Asparagine","Elemental Formula":"C4H8N2O3","Theoretical Mass (Neg)":"131.04622"},{"Metabolite":"L-Leucic acid","Elemental Formula":"C6H12O3","Theoretical Mass (Neg)":"131.07137"},{"Metabolite":"L-Ornithine","Elemental Formula":"C5H12N2O2","Theoretical Mass (Neg)":"131.0826"},{"Metabolite":"L-Aspartic acid","Elemental Formula":"C4H7NO4","Theoretical Mass (Neg)":"132.03023"},{"Metabolite":"DL-Malic acid","Elemental Formula":"C4H6O5","Theoretical Mass (Neg)":"133.01425"},{"Metabolite":"Adenine","Elemental Formula":"C5H5N5","Theoretical Mass (Neg)":"134.04722"},{"Metabolite":"Hypoxanthine","Elemental Formula":"C5H4N4O","Theoretical Mass (Neg)":"135.03123"},{"Metabolite":"Anthranilic acid","Elemental Formula":"C7H7NO2","Theoretical Mass (Neg)":"136.0404"},{"Metabolite":"Acetylcholine","Elemental Formula":"C7H16NO2","Theoretical Mass (Neg)":"144.103"},{"Metabolite":"alpha-Ketoglutaric acid","Elemental Formula":"C5H6O5","Theoretical Mass (Neg)":"145.01425"},{"Metabolite":"Adipic acid","Elemental Formula":"C6H10O4","Theoretical Mass (Neg)":"145.05063"},{"Metabolite":"L-Glutamine","Elemental Formula":"C5H10N2O3","Theoretical Mass (Neg)":"145.06187"},{"Metabolite":"L-Lysine","Elemental Formula":"C6H14N2O2","Theoretical Mass (Neg)":"145.0977"},{"Metabolite":"L-Glutamic acid","Elemental Formula":"C5H9NO4","Theoretical Mass (Neg)":"146.04588"},{"Metabolite":"L-Methionine","Elemental Formula":"C5H11NO2S","Theoretical Mass (Neg)":"148.04377"},{"Metabolite":"Xanthine","Elemental Formula":"C5H4N4O2","Theoretical Mass (Neg)":"151.02615"},{"Metabolite":"Cystamine","Elemental Formula":"C4H12N2S2","Theoretical Mass (Neg)":"151.03691"},{"Metabolite":"Histidine","Elemental Formula":"C6H9N3O2","Theoretical Mass (Neg)":"154.0622"},{"Metabolite":"Orotic acid","Elemental Formula":"C5H4N2O4","Theoretical Mass (Neg)":"155.00983"},{"Metabolite":"Allantoin","Elemental Formula":"C4H6N4O3","Theoretical Mass (Neg)":"157.03671"},{"Metabolite":"DL-2-Aminoadipic acid","Elemental Formula":"C6H11NO4","Theoretical Mass (Neg)":"160.06153"},{"Metabolite":"Carnitine","Elemental Formula":"C7H15NO3","Theoretical Mass (Neg)":"160.09792"},{"Metabolite":"Phenylpyruvic acid","Elemental Formula":"C9H8O3","Theoretical Mass (Neg)":"163.04007"},{"Metabolite":"7-methylguanine","Elemental Formula":"C6H7N5O","Theoretical Mass (Neg)":"164.05778"},{"Metabolite":"L-Phenylalanine","Elemental Formula":"C9H11NO2","Theoretical Mass (Neg)":"164.0717"},{"Metabolite":"Phospho(enol)pyruvic acid","Elemental Formula":"C3H5O6","Theoretical Mass (Neg)":"166.9751"},{"Metabolite":"Uric Acid","Elemental Formula":"C5H4N4O3","Theoretical Mass (Neg)":"167.02106"},{"Metabolite":"trans-Aconitic acid","Elemental Formula":"C6H6O6","Theoretical Mass (Neg)":"173.00916"},{"Metabolite":"Shikimic acid","Elemental Formula":"C7H10O5","Theoretical Mass (Neg)":"173.04555"},{"Metabolite":"Arginine","Elemental Formula":"C6H14N4O2","Theoretical Mass (Neg)":"173.1044"},{"Metabolite":"L-citrulline","Elemental Formula":"C6H13N3O3","Theoretical Mass (Neg)":"174.08841"},{"Metabolite":"Hippuric acid","Elemental Formula":"C9H9NO3","Theoretical Mass (Neg)":"178.05097"},{"Metabolite":"4-Hydroxyphenylpyruvic acid","Elemental Formula":"C9H8O4","Theoretical Mass (Neg)":"179.03498"},{"Metabolite":"myo-Inositol","Elemental Formula":"C6H12O6","Theoretical Mass (Neg)":"179.05611"},{"Metabolite":"L-Tyrosine","Elemental Formula":"C9H11NO3","Theoretical Mass (Neg)":"180.06662"},{"Metabolite":"Homovanillic acid","Elemental Formula":"C9H10O4","Theoretical Mass (Neg)":"181.05063"},{"Metabolite":"D-Sorbitol","Elemental Formula":"C6H14O6","Theoretical Mass (Neg)":"181.07176"},{"Metabolite":"4-Pyridoxic acid","Elemental Formula":"C8H9NO4","Theoretical Mass (Neg)":"182.04588"},{"Metabolite":"DL-Normetanephrine","Elemental Formula":"C9H13NO3","Theoretical Mass (Neg)":"182.08227"},{"Metabolite":"Kynurenic acid","Elemental Formula":"C10H7NO3","Theoretical Mass (Neg)":"188.03532"},{"Metabolite":"D-Glucuronic acid","Elemental Formula":"C6H10O7","Theoretical Mass (Neg)":"193.03538"},{"Metabolite":"L-Tryptophan","Elemental Formula":"C11H12N2O2","Theoretical Mass (Neg)":"203.0826"},{"Metabolite":"Xanthurenic acid","Elemental Formula":"C10H7NO4","Theoretical Mass (Neg)":"204.03023"},{"Metabolite":"L-Kynurenine","Elemental Formula":"C10H12N2O3","Theoretical Mass (Neg)":"207.07752"},{"Metabolite":"undecanedioic acid","Elemental Formula":"C11H20O4","Theoretical Mass (Neg)":"215.12888"},{"Metabolite":"5'-Hydroxy-L-tryptophan","Elemental Formula":"C11H12N2O3","Theoretical Mass (Neg)":"219.07752"},{"Metabolite":"3-Nitro-L-Tyrosine","Elemental Formula":"C9H10N2O5","Theoretical Mass (Neg)":"225.0517"},{"Metabolite":"2'-Deoxyuridine","Elemental Formula":"C9H12N2O5","Theoretical Mass (Neg)":"227.06735"},{"Metabolite":"Myristic acid","Elemental Formula":"C14H28O2","Theoretical Mass (Neg)":"227.20165"},{"Metabolite":"Melatonin","Elemental Formula":"C13H16N2O2","Theoretical Mass (Neg)":"231.1139"},{"Metabolite":"L-Cystine","Elemental Formula":"C6H12N2O4S","Theoretical Mass (Neg)":"239.01657"},{"Metabolite":"Cytidine","Elemental Formula":"C9H13N3O5","Theoretical Mass (Neg)":"242.07824"},{"Metabolite":"Uridine","Elemental Formula":"C9H12N2O6","Theoretical Mass (Neg)":"243.06226"},{"Metabolite":"Biotin","Elemental Formula":"C10H16N2O3S","Theoretical Mass (Neg)":"243.08089"},{"Metabolite":"Pyridoxal 5' phosphate","Elemental Formula":"C8H10NO6P","Theoretical Mass (Neg)":"246.0173"},{"Metabolite":"α-D-Glucose 1-phosphate","Elemental Formula":"C6H13O9P","Theoretical Mass (Neg)":"259.02244"},{"Metabolite":"O-phospho-L-tyrosine","Elemental Formula":"C9H12NO6P","Theoretical Mass (Neg)":"260.03295"},{"Metabolite":"Adenosine","Elemental Formula":"C10H13N5O4","Theoretical Mass (Neg)":"266.08948"},{"Metabolite":"Inosine","Elemental Formula":"C10H12N4O5","Theoretical Mass (Neg)":"267.07349"},{"Metabolite":"Heptadecanoic acid","Elemental Formula":"C17H34O2","Theoretical Mass (Neg)":"269.2486"},{"Metabolite":"Guanosine","Elemental Formula":"C10H13N5O5","Theoretical Mass (Neg)":"282.08439"},{"Metabolite":"Xanthosine","Elemental Formula":"C10H12N4O6","Theoretical Mass (Neg)":"283.06841"},{"Metabolite":"2'-Deoxycytidine 5'-monophosphate","Elemental Formula":"C9H14N3O7P","Theoretical Mass (Neg)":"306.04966"},{"Metabolite":"L-Glutathione Reduced","Elemental Formula":"C10H17N3O6S","Theoretical Mass (Neg)":"306.07653"},{"Metabolite":"Cytidine 5'-Monophosphate","Elemental Formula":"C9H14N3O8P","Theoretical Mass (Neg)":"322.04457"},{"Metabolite":"D-Fructose 1,6-biphosphate","Elemental Formula":"C6H14O12P2","Theoretical Mass (Neg)":"338.98877"},{"Metabolite":"Sucrose","Elemental Formula":"C12H22O11","Theoretical Mass (Neg)":"341.10894"},{"Metabolite":"Gibberellic acid","Elemental Formula":"C19H22O6","Theoretical Mass (Neg)":"345.13436"},{"Metabolite":"Adenosine 5'-Monophosphate","Elemental Formula":"C10H14N5O7P","Theoretical Mass (Neg)":"346.05581"},{"Metabolite":"Inosine 5'-monophosphate","Elemental Formula":"C10H13N4O8P","Theoretical Mass (Neg)":"347.03982"},{"Metabolite":"Chenodeoxycholate","Elemental Formula":"C24H40O4","Theoretical Mass (Neg)":"391.28538"},{"Metabolite":"Glycochenodeoxycholate","Elemental Formula":"C26H43NO5","Theoretical Mass (Neg)":"448.30685"},{"Metabolite":"Glycocholic acid","Elemental Formula":"C26H43NO6","Theoretical Mass (Neg)":"464.30176"},{"Metabolite":"Adenosine 5'-triphosphate","Elemental Formula":"C10H16N5O13P3","Theoretical Mass (Neg)":"505.98847"},{"Metabolite":"L-Glutathione Oxidized","Elemental Formula":"C20H32N6O12S2","Theoretical Mass (Neg)":"611.14469"}]
}

}