{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001777","ANALYSIS_ID":"AN002884","VERSION":"1","CREATED_ON":"May 8, 2021, 9:41 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. Quality of the mass measurements was evaluated under various experimental conditions (resolution: 120 K, 240 K, 500 K; automatic gain control: 5e4, 1e5, 5e5) for the Orbitrap MS platform.","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 I)","LAST_NAME":"Huang"},

"STUDY":{"STUDY_TITLE":"Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Metabolite Annotation - C. elegans","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. Quality of the mass measurements was evaluated under various experimental conditions (resolution: 120 K, 240 K, 500 K; automatic gain control: 5e4, 1e5, 5e5) for the Orbitrap MS platform.","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":"AGC 5e4 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 2",
"Factors":{"Experimental Condition":"AGC 5e4 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 3",
"Factors":{"Experimental Condition":"AGC 5e4 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 4",
"Factors":{"Experimental Condition":"AGC 1e5 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 5",
"Factors":{"Experimental Condition":"AGC 1e5 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 6",
"Factors":{"Experimental Condition":"AGC 1e5 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 7",
"Factors":{"Experimental Condition":"AGC 5e5 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 8",
"Factors":{"Experimental Condition":"AGC 5e5 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 9",
"Factors":{"Experimental Condition":"AGC 5e5 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 10",
"Factors":{"Experimental Condition":"AGC 5e4 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 11",
"Factors":{"Experimental Condition":"AGC 5e4 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 12",
"Factors":{"Experimental Condition":"AGC 5e4 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 13",
"Factors":{"Experimental Condition":"AGC 1e5 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 14",
"Factors":{"Experimental Condition":"AGC 1e5 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 15",
"Factors":{"Experimental Condition":"AGC 1e5 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 16",
"Factors":{"Experimental Condition":"AGC 5e5 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 17",
"Factors":{"Experimental Condition":"AGC 5e5 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 18",
"Factors":{"Experimental Condition":"AGC 5e5 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 1",
"Factors":{"Experimental Condition":"AGC 5e4 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 2",
"Factors":{"Experimental Condition":"AGC 5e4 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 3",
"Factors":{"Experimental Condition":"AGC 5e4 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 4",
"Factors":{"Experimental Condition":"AGC 1e5 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 5",
"Factors":{"Experimental Condition":"AGC 1e5 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 6",
"Factors":{"Experimental Condition":"AGC 1e5 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 7",
"Factors":{"Experimental Condition":"AGC 5e5 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 8",
"Factors":{"Experimental Condition":"AGC 5e5 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 9",
"Factors":{"Experimental Condition":"AGC 5e5 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 10",
"Factors":{"Experimental Condition":"AGC 5e4 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 11",
"Factors":{"Experimental Condition":"AGC 5e4 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 12",
"Factors":{"Experimental Condition":"AGC 5e4 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 13",
"Factors":{"Experimental Condition":"AGC 1e5 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 14",
"Factors":{"Experimental Condition":"AGC 1e5 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 15",
"Factors":{"Experimental Condition":"AGC 1e5 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 16",
"Factors":{"Experimental Condition":"AGC 5e5 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 17",
"Factors":{"Experimental Condition":"AGC 5e5 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 18",
"Factors":{"Experimental Condition":"AGC 5e5 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R500K_pos.raw"}
}
],
"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_SUMMARY":"HILIC method","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)","FLOW_RATE":"0.4 ml/min","COLUMN_TEMPERATURE":"40","SOLVENT_A":"water/acetonitrile (80:20 v/v), with 10 mM formate and 0.1% formic acid","SOLVENT_B":"acetonitrile with 0.1% formic acid","SAMPLE_INJECTION":"2μL"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Orbitrap ID-X Tribrid","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Samples were analyzed in positive and negative ion modes for HILIC chromatography. Spectral features were extracted from the raw data using MZmine 2.51.","SPRAY_VOLTAGE":"3.5 kV","AUTOMATIC_GAIN_CONTROL":"5e4, 1e5, 5e5"},

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

"Data":[{"Metabolite":"glycolic acid","Model mixture 10":"n/a","Model mixture 11":"n/a","Model mixture 12":"n/a","Model mixture 13":"n/a","Model mixture 14":"n/a","Model mixture 15":"n/a","Model mixture 16":"n/a","Model mixture 17":"n/a","Model mixture 18":"n/a","PD1074 C. elegans mixture 10":"n/a","PD1074 C. elegans mixture 11":"n/a","PD1074 C. elegans mixture 12":"n/a","PD1074 C. elegans mixture 13":"n/a","PD1074 C. elegans mixture 14":"n/a","PD1074 C. elegans mixture 15":"n/a","PD1074 C. elegans mixture 16":"n/a","PD1074 C. elegans mixture 17":"n/a","PD1074 C. elegans mixture 18":"n/a"},{"Metabolite":"Pyruvate","Model mixture 10":"n/a","Model mixture 11":"n/a","Model mixture 12":"n/a","Model mixture 13":"n/a","Model mixture 14":"n/a","Model mixture 15":"n/a","Model mixture 16":"n/a","Model mixture 17":"n/a","Model mixture 18":"n/a","PD1074 C. elegans mixture 10":"n/a","PD1074 C. elegans mixture 11":"n/a","PD1074 C. elegans mixture 12":"n/a","PD1074 C. elegans mixture 13":"n/a","PD1074 C. elegans mixture 14":"n/a","PD1074 C. elegans mixture 15":"n/a","PD1074 C. elegans mixture 16":"n/a","PD1074 C. elegans mixture 17":"n/a","PD1074 C. elegans mixture 18":"n/a"},{"Metabolite":"Alanine","Model mixture 10":"90.05498","Model mixture 11":"90.05499","Model mixture 12":"90.05501","Model mixture 13":"90.05496","Model mixture 14":"90.05498","Model mixture 15":"90.05499","Model mixture 16":"90.05494","Model mixture 17":"90.05496","Model mixture 18":"90.05497","PD1074 C. elegans mixture 10":"90.05497","PD1074 C. elegans mixture 11":"90.05499","PD1074 C. elegans mixture 12":"90.05499","PD1074 C. elegans mixture 13":"90.05495","PD1074 C. elegans mixture 14":"90.05497","PD1074 C. elegans mixture 15":"90.05498","PD1074 C. elegans mixture 16":"90.05493","PD1074 C. elegans mixture 17":"90.05494","PD1074 C. elegans mixture 18":"90.05496"},{"Metabolite":"L-Lactate","Model mixture 10":"n/a","Model mixture 11":"n/a","Model mixture 12":"n/a","Model mixture 13":"n/a","Model mixture 14":"n/a","Model mixture 15":"n/a","Model mixture 16":"n/a","Model mixture 17":"n/a","Model mixture 18":"n/a","PD1074 C. elegans mixture 10":"n/a","PD1074 C. elegans mixture 11":"n/a","PD1074 C. elegans mixture 12":"n/a","PD1074 C. elegans mixture 13":"n/a","PD1074 C. elegans mixture 14":"n/a","PD1074 C. elegans mixture 15":"n/a","PD1074 C. elegans mixture 16":"n/a","PD1074 C. elegans mixture 17":"n/a","PD1074 C. elegans mixture 18":"n/a"},{"Metabolite":"Acetoacetate","Model mixture 10":"n/a","Model mixture 11":"n/a","Model mixture 12":"n/a","Model mixture 13":"n/a","Model mixture 14":"n/a","Model mixture 15":"n/a","Model mixture 16":"n/a","Model mixture 17":"n/a","Model mixture 18":"n/a","PD1074 C. elegans mixture 10":"n/a","PD1074 C. elegans mixture 11":"n/a","PD1074 C. elegans mixture 12":"n/a","PD1074 C. elegans mixture 13":"n/a","PD1074 C. elegans mixture 14":"n/a","PD1074 C. elegans mixture 15":"n/a","PD1074 C. elegans mixture 16":"n/a","PD1074 C. elegans mixture 17":"n/a","PD1074 C. elegans mixture 18":"n/a"},{"Metabolite":"2-Aminoisobutyric acid","Model mixture 10":"104.07064","Model mixture 11":"104.07065","Model mixture 12":"104.07067","Model mixture 13":"104.07063","Model mixture 14":"104.07064","Model mixture 15":"104.07065","Model mixture 16":"104.07059","Model mixture 17":"104.07061","Model mixture 18":"104.07062","PD1074 C. elegans mixture 10":"104.07057","PD1074 C. elegans mixture 11":"104.0706","PD1074 C. elegans mixture 12":"104.07061","PD1074 C. elegans mixture 13":"104.07057","PD1074 C. elegans mixture 14":"104.07058","PD1074 C. elegans mixture 15":"104.07058","PD1074 C. elegans mixture 16":"104.0705","PD1074 C. elegans mixture 17":"104.07051","PD1074 C. elegans mixture 18":"104.07053"},{"Metabolite":"Choline","Model mixture 10":"104.10702","Model mixture 11":"104.10704","Model mixture 12":"104.10705","Model mixture 13":"104.10701","Model mixture 14":"104.10703","Model mixture 15":"104.10703","Model mixture 16":"104.10701","Model mixture 17":"104.10701","Model mixture 18":"104.10702","PD1074 C. elegans mixture 10":"104.10696","PD1074 C. elegans mixture 11":"104.10698","PD1074 C. elegans mixture 12":"104.10699","PD1074 C. elegans mixture 13":"104.10693","PD1074 C. elegans mixture 14":"104.10696","PD1074 C. elegans mixture 15":"104.10696","PD1074 C. elegans mixture 16":"104.10687","PD1074 C. elegans mixture 17":"104.10688","PD1074 C. elegans mixture 18":"104.1069"},{"Metabolite":"Malonic acid","Model mixture 10":"n/a","Model mixture 11":"n/a","Model mixture 12":"n/a","Model mixture 13":"n/a","Model mixture 14":"n/a","Model mixture 15":"n/a","Model mixture 16":"n/a","Model mixture 17":"n/a","Model mixture 18":"n/a","PD1074 C. elegans mixture 10":"n/a","PD1074 C. elegans mixture 11":"n/a","PD1074 C. elegans mixture 12":"n/a","PD1074 C. elegans mixture 13":"n/a","PD1074 C. elegans mixture 14":"n/a","PD1074 C. elegans mixture 15":"n/a","PD1074 C. elegans mixture 16":"n/a","PD1074 C. elegans mixture 17":"n/a","PD1074 C. elegans mixture 18":"n/a"},{"Metabolite":"L-Serine","Model mixture 10":"106.04989","Model mixture 11":"106.04994","Model mixture 12":"106.04995","Model mixture 13":"106.04989","Model mixture 14":"106.04991","Model mixture 15":"106.04993","Model mixture 16":"106.04986","Model mixture 17":"106.04986","Model mixture 18":"106.0499","PD1074 C. elegans mixture 10":"106.04985","PD1074 C. elegans mixture 11":"106.04989","PD1074 C. elegans mixture 12":"106.04988","PD1074 C. elegans mixture 13":"106.04983","PD1074 C. elegans mixture 14":"106.04987","PD1074 C. elegans mixture 15":"106.04988","PD1074 C. elegans mixture 16":"106.04985","PD1074 C. elegans mixture 17":"106.04986","PD1074 C. elegans mixture 18":"106.04986"},{"Metabolite":"L-Glyceric acid","Model mixture 10":"n/a","Model mixture 11":"n/a","Model mixture 12":"n/a","Model mixture 13":"n/a","Model mixture 14":"n/a","Model mixture 15":"n/a","Model mixture 16":"n/a","Model mixture 17":"n/a","Model mixture 18":"n/a","PD1074 C. elegans mixture 10":"n/a","PD1074 C. elegans mixture 11":"n/a","PD1074 C. elegans mixture 12":"n/a","PD1074 C. elegans mixture 13":"n/a","PD1074 C. elegans mixture 14":"n/a","PD1074 C. elegans mixture 15":"n/a","PD1074 C. elegans mixture 16":"n/a","PD1074 C. elegans mixture 17":"n/a","PD1074 C. elegans mixture 18":"n/a"},{"Metabolite":"Cytosine","Model mixture 10":"112.0506","Model mixture 11":"112.05061","Model mixture 12":"112.05063","Model mixture 13":"112.05059","Model mixture 14":"112.0506","Model mixture 15":"112.05062","Model mixture 16":"112.05058","Model mixture 17":"112.05059","Model mixture 18":"112.0506","PD1074 C. elegans mixture 10":"112.0505","PD1074 C. elegans mixture 11":"112.05053","PD1074 C. elegans mixture 12":"112.05054","PD1074 C. elegans mixture 13":"112.05049","PD1074 C. elegans mixture 14":"112.05051","PD1074 C. elegans mixture 15":"112.05051","PD1074 C. elegans mixture 16":"112.05045","PD1074 C. elegans mixture 17":"112.05046","PD1074 C. elegans mixture 18":"112.05047"},{"Metabolite":"Histamine","Model mixture 10":"112.08698","Model mixture 11":"112.087","Model mixture 12":"112.08701","Model mixture 13":"112.08697","Model mixture 14":"112.08698","Model mixture 15":"112.087","Model mixture 16":"112.08696","Model mixture 17":"112.08697","Model mixture 18":"112.08698","PD1074 C. elegans mixture 10":"112.08688","PD1074 C. elegans mixture 11":"112.08691","PD1074 C. elegans mixture 12":"112.08692","PD1074 C. elegans mixture 13":"112.08686","PD1074 C. elegans mixture 14":"112.08689","PD1074 C. elegans mixture 15":"112.0869","PD1074 C. elegans mixture 16":"112.08684","PD1074 C. elegans mixture 17":"112.08685","PD1074 C. elegans mixture 18":"112.08686"},{"Metabolite":"Uracil","Model mixture 10":"113.03461","Model mixture 11":"113.03463","Model mixture 12":"113.03463","Model mixture 13":"113.0346","Model mixture 14":"113.03461","Model mixture 15":"113.03461","Model mixture 16":"113.03457","Model mixture 17":"113.03457","Model mixture 18":"113.03458","PD1074 C. elegans mixture 10":"113.03452","PD1074 C. elegans mixture 11":"113.03455","PD1074 C. elegans mixture 12":"113.03455","PD1074 C. elegans mixture 13":"113.03452","PD1074 C. elegans mixture 14":"113.03454","PD1074 C. elegans mixture 15":"113.03454","PD1074 C. elegans mixture 16":"113.03449","PD1074 C. elegans mixture 17":"113.03449","PD1074 C. elegans mixture 18":"113.03452"},{"Metabolite":"L-Proline (Reagents Plus)","Model mixture 10":"116.07066","Model mixture 11":"116.07068","Model mixture 12":"116.07069","Model mixture 13":"116.07066","Model mixture 14":"116.07067","Model mixture 15":"116.07068","Model mixture 16":"116.07064","Model mixture 17":"116.07066","Model mixture 18":"116.07066","PD1074 C. elegans mixture 10":"116.07058","PD1074 C. elegans mixture 11":"116.0706","PD1074 C. elegans mixture 12":"116.07061","PD1074 C. elegans mixture 13":"116.07056","PD1074 C. elegans mixture 14":"116.07058","PD1074 C. elegans mixture 15":"116.07059","PD1074 C. 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mixture 18":"n/a","PD1074 C. elegans mixture 10":"118.04982","PD1074 C. elegans mixture 11":"118.04983","PD1074 C. elegans mixture 12":"118.04983","PD1074 C. elegans mixture 13":"118.0498","PD1074 C. elegans mixture 14":"118.04981","PD1074 C. elegans mixture 15":"118.04983","PD1074 C. elegans mixture 16":"118.04975","PD1074 C. elegans mixture 17":"118.04976","PD1074 C. elegans mixture 18":"118.04977"},{"Metabolite":"L-Valine","Model mixture 10":"118.08629","Model mixture 11":"118.08631","Model mixture 12":"118.08632","Model mixture 13":"118.08628","Model mixture 14":"118.0863","Model mixture 15":"118.08631","Model mixture 16":"118.08626","Model mixture 17":"118.08627","Model mixture 18":"118.08628","PD1074 C. elegans mixture 10":"118.0862","PD1074 C. elegans mixture 11":"118.08622","PD1074 C. elegans mixture 12":"118.08623","PD1074 C. elegans mixture 13":"118.08617","PD1074 C. elegans mixture 14":"118.0862","PD1074 C. elegans mixture 15":"118.0862","PD1074 C. elegans mixture 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Formula":"C4H5N3O"},{"Metabolite":"Histamine","Retention Time (min)":"8.29","Elemental Formula":"C5H9N3"},{"Metabolite":"Uracil","Retention Time (min)":"3.9","Elemental Formula":"C4H4N2O2"},{"Metabolite":"L-Proline (Reagents Plus)","Retention Time (min)":"6.9","Elemental Formula":"C5H9NO2"},{"Metabolite":"Fumarate dibasic","Retention Time (min)":"2.33","Elemental Formula":"C4H4O4"},{"Metabolite":"N-Acetylglycine","Retention Time (min)":"2.3","Elemental Formula":"C4H7NO3"},{"Metabolite":"L-Valine","Retention Time (min)":"6.31","Elemental Formula":"C5H11NO2"},{"Metabolite":"Succinate (dibasic)","Retention Time (min)":"1.81","Elemental Formula":"C4H6O4"},{"Metabolite":"L-Threonine","Retention Time (min)":"7.93","Elemental Formula":"C4H9NO3"},{"Metabolite":"D-(-)-Erythrose","Retention Time (min)":"2.02","Elemental Formula":"C4H8O4"},{"Metabolite":"Nicotinamide","Retention Time (min)":"1.7","Elemental Formula":"C6H6N2O"},{"Metabolite":"Nicotinic acid","Retention Time (min)":"1.67","Elemental Formula":"C6H5NO2"},{"Metabolite":"Taurine","Retention Time (min)":"6.95","Elemental Formula":"C2H7NO3S"},{"Metabolite":"Pyroglutamic acid","Retention Time (min)":"3.22","Elemental Formula":"C5H7NO3"},{"Metabolite":"Citraconic acid","Retention Time (min)":"1.42","Elemental Formula":"C5H6O4"},{"Metabolite":"trans-4-Hydroxy-L-proline","Retention Time (min)":"7.74","Elemental Formula":"C5H9NO3"},{"Metabolite":"creatine","Retention Time (min)":"7.63","Elemental Formula":"C4H9N3O2"},{"Metabolite":"L-Leucine","Retention Time (min)":"6.11","Elemental Formula":"C6H13NO2"},{"Metabolite":"Glutaric acid","Retention Time (min)":"1.63","Elemental Formula":"C5H8O4"},{"Metabolite":"L-Asparagine","Retention Time (min)":"8.37","Elemental Formula":"C4H8N2O3"},{"Metabolite":"L-Leucic acid","Retention Time (min)":"1.56","Elemental Formula":"C6H12O3"},{"Metabolite":"L-Ornithine","Retention Time (min)":"9.03","Elemental Formula":"C5H12N2O2"},{"Metabolite":"L-Aspartic 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(min)":"1.54","Elemental Formula":"C9H10O4"},{"Metabolite":"D-Sorbitol","Retention Time (min)":"6.62","Elemental Formula":"C6H14O6"},{"Metabolite":"4-Pyridoxic acid","Retention Time (min)":"2.97","Elemental Formula":"C8H9NO4"},{"Metabolite":"DL-Normetanephrine","Retention Time (min)":"5.46","Elemental Formula":"C9H13NO3"},{"Metabolite":"Kynurenic acid","Retention Time (min)":"4.9","Elemental Formula":"C10H7NO3"},{"Metabolite":"D-Glucuronic acid","Retention Time (min)":"8.55","Elemental Formula":"C6H10O7"},{"Metabolite":"L-Tryptophan","Retention Time (min)":"6.22","Elemental Formula":"C11H12N2O2"},{"Metabolite":"Xanthurenic acid","Retention Time (min)":"5.21","Elemental Formula":"C10H7NO4"},{"Metabolite":"L-Kynurenine","Retention Time (min)":"6.24","Elemental Formula":"C10H12N2O3"},{"Metabolite":"undecanedioic acid","Retention Time (min)":"1.39","Elemental Formula":"C11H20O4"},{"Metabolite":"5'-Hydroxy-L-tryptophan","Retention Time (min)":"7.05","Elemental Formula":"C11H12N2O3"},{"Metabolite":"3-Nitro-L-Tyrosine","Retention Time (min)":"6.18","Elemental Formula":"C9H10N2O5"},{"Metabolite":"2'-Deoxyuridine","Retention Time (min)":"2.9","Elemental Formula":"C9H12N2O5"},{"Metabolite":"Myristic acid","Retention Time (min)":"1.05","Elemental Formula":"C14H28O2"},{"Metabolite":"Melatonin","Retention Time (min)":"1.05","Elemental Formula":"C13H16N2O2"},{"Metabolite":"L-Cystine","Retention Time (min)":"9.34","Elemental Formula":"C6H12N2O4S"},{"Metabolite":"Cytidine","Retention Time (min)":"5.88","Elemental Formula":"C9H13N3O5"},{"Metabolite":"Uridine","Retention Time (min)":"3.9","Elemental Formula":"C9H12N2O6"},{"Metabolite":"Biotin","Retention Time (min)":"2.58","Elemental Formula":"C10H16N2O3S"},{"Metabolite":"Pyridoxal 5' phosphate","Retention Time (min)":"7.02","Elemental Formula":"C8H10NO6P"},{"Metabolite":"α-D-Glucose 1-phosphate","Retention Time (min)":"9.05","Elemental Formula":"C6H13O9P"},{"Metabolite":"O-phospho-L-tyrosine","Retention Time (min)":"9.12","Elemental Formula":"C9H12NO6P"},{"Metabolite":"Adenosine","Retention Time (min)":"4.14","Elemental Formula":"C10H13N5O4"},{"Metabolite":"Inosine","Retention Time (min)":"5.02","Elemental Formula":"C10H12N4O5"},{"Metabolite":"Heptadecanoic acid","Retention Time (min)":"1.04","Elemental Formula":"C17H34O2"},{"Metabolite":"Guanosine","Retention Time (min)":"6.26","Elemental Formula":"C10H13N5O5"},{"Metabolite":"Xanthosine","Retention Time (min)":"5.52","Elemental Formula":"C10H12N4O6"},{"Metabolite":"2'-Deoxycytidine 5'-monophosphate","Retention Time (min)":"8.77","Elemental Formula":"C9H14N3O7P"},{"Metabolite":"L-Glutathione Reduced","Retention Time (min)":"8.42","Elemental Formula":"C10H17N3O6S"},{"Metabolite":"Cytidine 5'-Monophosphate","Retention Time (min)":"8.99","Elemental Formula":"C9H14N3O8P"},{"Metabolite":"D-Fructose 1,6-biphosphate","Retention Time (min)":"7.47","Elemental Formula":"C6H14O12P2"},{"Metabolite":"Sucrose","Retention Time (min)":"8.11","Elemental Formula":"C12H22O11"},{"Metabolite":"Gibberellic acid","Retention Time (min)":"1.7","Elemental Formula":"C19H22O6"},{"Metabolite":"Adenosine 5'-Monophosphate","Retention Time (min)":"8.59","Elemental Formula":"C10H14N5O7P"},{"Metabolite":"Inosine 5'-monophosphate","Retention Time (min)":"8.75","Elemental Formula":"C10H13N4O8P"},{"Metabolite":"Chenodeoxycholate","Retention Time (min)":"1.49","Elemental Formula":"C24H40O4"},{"Metabolite":"Glycochenodeoxycholate","Retention Time (min)":"2.49","Elemental Formula":"C26H43NO5"},{"Metabolite":"Glycocholic acid","Retention Time (min)":"3.81","Elemental Formula":"C26H43NO6"},{"Metabolite":"Adenosine 5'-triphosphate","Retention Time (min)":"9.1","Elemental Formula":"C10H16N5O13P3"},{"Metabolite":"L-Glutathione Oxidized","Retention Time (min)":"9.4","Elemental Formula":"C20H32N6O12S2"}]
}

}