{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002427","ANALYSIS_ID":"AN003950","VERSION":"1","CREATED_ON":"January 4, 2023, 1:12 pm"},

"PROJECT":{"PROJECT_TITLE":"Isotopic Labeling Data for Analysis Software Testing","PROJECT_TYPE":"MS isotopic labeling analysis","PROJECT_SUMMARY":"Pooled metabolite samples were split and tagged with either light or heavy chemical tags and then recombined at known mixing ratios for LC-MS acquisition and quantitative testing of isotopic labeling software.","INSTITUTE":"University of North Carolina Greensboro","DEPARTMENT":"Center for Translational Biomedical Research","LAST_NAME":"Zhang","FIRST_NAME":"Qibin","ADDRESS":"600 Laureate Way, Suite 2203, Kannapolis, NC 28081","EMAIL":"q_zhang2@uncg.edu","PHONE":"+1 (704) 250-5810","FUNDING_SOURCE":"National Institute Of Diabetes And Digestive And Kidney Diseases of the National Institutes of Health Award Number R01DK123499","CONTRIBUTORS":"Ryan Smith, Qibin Zhang"},

"STUDY":{"STUDY_TITLE":"Dansylated Human Plasma at Known Light-Heavy Mixing Ratios","STUDY_TYPE":"MS isotopic labeling analysis","STUDY_SUMMARY":"Pooled human plasma was split and tagged with either light or heavy dansyl chloride and then recombined at known light-to-heavy ratios for LC-MS analysis and subsequent testing of isotopic labeling software.","INSTITUTE":"University of North Carolina Greensboro","LAST_NAME":"Zhang","FIRST_NAME":"Qibin","ADDRESS":"600 Laureate Way, Suite 2203, Kannapolis, NC 28081","EMAIL":"q_zhang2@uncg.edu","PHONE":"+1 (704) 250-5810"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"Mobile_Phase_Blank",
"Sample ID":"Mobile_Phase_Blank-P01",
"Factors":{"Treatment":"Mobile Phase Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Mobile_Phase_Blank-P01.raw"}
},
{
"Subject ID":"Mobile_Phase_Blank",
"Sample ID":"Mobile_Phase_Blank-P02",
"Factors":{"Treatment":"Mobile Phase Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Mobile_Phase_Blank-P02.raw"}
},
{
"Subject ID":"Heavy_Blank",
"Sample ID":"Heavy_Blank-P01",
"Factors":{"Treatment":"Heavy Reagent Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Heavy_Blank-P01.raw"}
},
{
"Subject ID":"Heavy_Blank",
"Sample ID":"Heavy_Blank-P02",
"Factors":{"Treatment":"Heavy Reagent Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Heavy_Blank-P02.raw"}
},
{
"Subject ID":"Light_Blank",
"Sample ID":"Light_Blank-P01",
"Factors":{"Treatment":"Light Reagent Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Light_Blank-P01.raw"}
},
{
"Subject ID":"Light_Blank",
"Sample ID":"Light_Blank-P02",
"Factors":{"Treatment":"Light Reagent Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Light_Blank-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Heavy_Pool-P01",
"Factors":{"Treatment":"Heavy Dansylation"},
"Additional sample data":{"RAW_FILE_NAME":"Heavy_Pool-P01.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Heavy_Pool-P02",
"Factors":{"Treatment":"Heavy Dansylation"},
"Additional sample data":{"RAW_FILE_NAME":"Heavy_Pool-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Heavy_Pool-P03",
"Factors":{"Treatment":"Heavy Dansylation"},
"Additional sample data":{"RAW_FILE_NAME":"Heavy_Pool-P03.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Light_Pool-P01",
"Factors":{"Treatment":"Light Dansylation"},
"Additional sample data":{"RAW_FILE_NAME":"Light_Pool-P01.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Light_Pool-P02",
"Factors":{"Treatment":"Light Dansylation"},
"Additional sample data":{"RAW_FILE_NAME":"Light_Pool-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Light_Pool-P03",
"Factors":{"Treatment":"Light Dansylation"},
"Additional sample data":{"RAW_FILE_NAME":"Light_Pool-P03.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Mixed_Pool-P01",
"Factors":{"Treatment":"1;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"Mixed_Pool-P01.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Mixed_Pool-P02",
"Factors":{"Treatment":"1;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"Mixed_Pool-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"Mixed_Pool-P03",
"Factors":{"Treatment":"1;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"Mixed_Pool-P03.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0010P-P01",
"Factors":{"Treatment":"1;10 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0010P-P01.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0010P-P02",
"Factors":{"Treatment":"1;10 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0010P-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0010P-P03",
"Factors":{"Treatment":"1;10 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0010P-P03.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0050P-P01",
"Factors":{"Treatment":"1;2 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0050P-P01.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0050P-P02",
"Factors":{"Treatment":"1;2 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0050P-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0050P-P03",
"Factors":{"Treatment":"1;2 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0050P-P03.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0100P-P01",
"Factors":{"Treatment":"1;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0100P-P01.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0100P-P02",
"Factors":{"Treatment":"1;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0100P-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0100P-P03",
"Factors":{"Treatment":"1;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0100P-P03.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0150P-P01",
"Factors":{"Treatment":"2;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0150P-P01.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0150P-P02",
"Factors":{"Treatment":"2;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0150P-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"0150P-P03",
"Factors":{"Treatment":"2;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"0150P-P03.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"1000P-P01",
"Factors":{"Treatment":"10;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"1000P-P01.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"1000P-P02",
"Factors":{"Treatment":"10;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"1000P-P02.raw"}
},
{
"Subject ID":"Pooled Human Plasma",
"Sample ID":"1000P-P03",
"Factors":{"Treatment":"10;1 Light/Heavy Ratio"},
"Additional sample data":{"RAW_FILE_NAME":"1000P-P03.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Human plasma was collected and pooled by BioIVT, purchased as lot# HMN654203 and stored at -80 C.","SAMPLE_TYPE":"Blood (plasma)","STORAGE_CONDITIONS":"-80℃","COLLECTION_VIALS":"K2EDTA"},

"TREATMENT":{"TREATMENT_SUMMARY":"Human subject treatment is not part of this experiment."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Protein was precipitated from pooled human plasma with ice cold methanol and centrifugation. Pooled human plasma was split for metabolite tagging with either light or heavy (2 carbon-13) dansyl chloride. Tagged aliquots were recombined at known mixing ratios to generate samples for LC-MS data acquisition and subsequent testing of isotopic labeling analysis software.","SAMPLEPREP_PROTOCOL_FILENAME":"DansylatedHumanPlasma.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"A Thermo Scientific Vanquish Horizon UHPLC System coupled with a Thermo Scientific Q Exactive HF Orbitrap was used to conduct LC-(+)FTMS analysis. A Waters ACQUITY UPLC BEH C18 (1.7 μm, 2.1 x 100 mm) column was used along with the following mobile phases: (A) 0.1% formic acid in water and (B) 0.1% formic acid in acetonitrile. The gradient was 25% B (0 min), 25% B (1.2 min), 99% B (11.2 min), 99% B (16.2 min), 25% B (16.3 min), and 25% B (19 min) to achieve column equilibration. The column was maintained at 40 ºC with flowrate of 400 μL/min.","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)","SOLVENT_A":"100% water, 0.1% formic acid","SOLVENT_B":"100% acetonitrile, 0.1% formic acid","FLOW_GRADIENT":"25% B (0 min), 25% B (1.2 min), 99% B (11.2 min), 99% B (16.2 min), 25% B (16.3 min), 25% B (19 min)","FLOW_RATE":"400 uL/min","COLUMN_TEMPERATURE":"40"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Center for Translational Biomedical Research, UNC Greensboro","OPERATOR_NAME":"Ryan Smith","DETECTOR_TYPE":"Orbitrap","ANALYSIS_PROTOCOL_FILE":"DansylatedHumanPlasma.pdf","DATA_FORMAT":".raw"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"A Thermo Scientific Vanquish Horizon UHPLC System coupled with a Thermo Scientific Q Exactive HF Orbitrap was used to conduct LC-(+)FTMS analysis. Ionization for FTMS analysis utilized a HESI source in the positive mode with spray voltage 3 kV, capillary temperature 300 ºC, sheath gas flowrate 35 au, aux gas flowrate 10 au, spare gas flowrate 2 au, max spray current 100 V, probe heater temperature 300 ºC, and S-lens RF level 50 V. FTMS scanning was full MS1 in the range 250 to 1000 m/z with maximum IT 200 ms, AGC target 5x105, and mass resolution 60,000. MS-DIAL v4.9.2 was used to perform peak alignment and annotation. The novel MS-DIAL addon Peak Pair Pruner was used to perform peak pair validation and quantitation with light-to-heavy ratio reporting and corrections for background peaks and isotopic overlap between the light and heavy tags.","CAPILLARY_TEMPERATURE":"300 C","ION_SPRAY_VOLTAGE":"3000 V"},

"MS_METABOLITE_DATA":{
"Units":"unitless L/H ratio",

"Data":[{"Metabolite":"Ethanolamine","0010P-P01":"0.09","0010P-P02":"0.091","0010P-P03":"0.091","0050P-P01":"0.464","0050P-P02":"0.46","0050P-P03":"0.461","0100P-P01":"0.934","0100P-P02":"0.94","0100P-P03":"0.938","0150P-P01":"1.917","0150P-P02":"1.904","0150P-P03":"1.925","1000P-P01":"9.497","1000P-P02":"9.388","1000P-P03":"9.357"},{"Metabolite":"Glycine","0010P-P01":"0.095","0010P-P02":"0.094","0010P-P03":"0.091","0050P-P01":"0.488","0050P-P02":"0.486","0050P-P03":"0.49","0100P-P01":"0.977","0100P-P02":"0.967","0100P-P03":"0.983","0150P-P01":"2.002","0150P-P02":"2.002","0150P-P03":"1.993","1000P-P01":"10.01","1000P-P02":"9.73","1000P-P03":"9.803"},{"Metabolite":"(R)-1-Aminopropan-2-ol","0010P-P01":"0.081","0010P-P02":"0.077","0010P-P03":"0.082","0050P-P01":"0.442","0050P-P02":"0.464","0050P-P03":"0.478","0100P-P01":"0.961","0100P-P02":"0.945","0100P-P03":"0.931","0150P-P01":"2.025","0150P-P02":"1.973","0150P-P03":"1.824","1000P-P01":"9.188","1000P-P02":"9.212","1000P-P03":"10.205"},{"Metabolite":"Hydroxylysine","0010P-P01":"0.087","0010P-P02":"0.074","0010P-P03":"0.101","0050P-P01":"0.482","0050P-P02":"0.433","0050P-P03":"0.397","0100P-P01":"0.936","0100P-P02":"0.953","0100P-P03":"1.055","0150P-P01":"1.877","0150P-P02":"1.81","0150P-P03":"1.615","1000P-P01":"12.138","1000P-P02":"8.977","1000P-P03":"9.561"},{"Metabolite":"4-Aminobutyraldehyde","0010P-P01":"0.094","0010P-P02":"0.094","0010P-P03":"0.096","0050P-P01":"0.496","0050P-P02":"0.492","0050P-P03":"0.492","0100P-P01":"0.985","0100P-P02":"0.984","0100P-P03":"1","0150P-P01":"2.02","0150P-P02":"2.013","0150P-P03":"2.028","1000P-P01":"9.88","1000P-P02":"10.045","1000P-P03":"9.989"},{"Metabolite":"Alanine","0010P-P01":"0.097","0010P-P02":"0.094","0010P-P03":"0.093","0050P-P01":"0.485","0050P-P02":"0.494","0050P-P03":"0.49","0100P-P01":"0.988","0100P-P02":"0.988","0100P-P03":"0.985","0150P-P01":"1.999","0150P-P02":"2.01","0150P-P03":"2.004","1000P-P01":"9.821","1000P-P02":"9.953","1000P-P03":"9.917"},{"Metabolite":"Sarcosine","0010P-P01":"0.098","0010P-P02":"0.087","0010P-P03":"0.09","0050P-P01":"0.48","0050P-P02":"0.54","0050P-P03":"0.51","0100P-P01":"1.002","0100P-P02":"1.007","0100P-P03":"0.957","0150P-P01":"1.989","0150P-P02":"1.912","0150P-P03":"1.962","1000P-P01":"12.705","1000P-P02":"10.352","1000P-P03":"9.939"},{"Metabolite":"4-Hydroxypiperidine","0010P-P01":"0.098","0010P-P02":"0.098","0010P-P03":"0.097","0050P-P01":"0.505","0050P-P02":"0.505","0050P-P03":"0.502","0100P-P01":"1.029","0100P-P02":"1.016","0100P-P03":"1.016","0150P-P01":"2.023","0150P-P02":"2.083","0150P-P03":"2.104","1000P-P01":"10.33","1000P-P02":"9.941","1000P-P03":"10.378"},{"Metabolite":"(Z)-3-Peroxyaminoacrylic acid","0010P-P01":"0.064","0010P-P02":"0.075","0010P-P03":"0.044","0050P-P01":"0.503","0050P-P02":"0.529","0050P-P03":"0.552","0100P-P01":"1.133","0100P-P02":"1.446","0100P-P03":"1.14","0150P-P01":"2.407","0150P-P02":"2.385","0150P-P03":"1.969","1000P-P01":"11.194","1000P-P02":"17.743","1000P-P03":"20.863"},{"Metabolite":"Alpha-Aminobutyric acid","0010P-P01":"0.098","0010P-P02":"0.095","0010P-P03":"0.098","0050P-P01":"0.487","0050P-P02":"0.523","0050P-P03":"0.524","0100P-P01":"1.012","0100P-P02":"1.004","0100P-P03":"1.014","0150P-P01":"2.035","0150P-P02":"2.058","0150P-P03":"2.11","1000P-P01":"10.464","1000P-P02":"10.504","1000P-P03":"10.428"},{"Metabolite":"Gamma-Aminobutyric acid","0010P-P01":"0.084","0010P-P02":"0.079","0010P-P03":"0.069","0050P-P01":"0.412","0050P-P02":"0.462","0050P-P03":"0.437","0100P-P01":"0.876","0100P-P02":"0.874","0100P-P03":"0.785","0150P-P01":"1.52","0150P-P02":"1.802","0150P-P03":"1.743","1000P-P01":"8.118","1000P-P02":"7.542","1000P-P03":"6.54"},{"Metabolite":"Beta-Aminoisobutyric acid","0010P-P01":"0.085","0010P-P02":"0.082","0010P-P03":"0.081","0050P-P01":"0.468","0050P-P02":"0.456","0050P-P03":"0.488","0100P-P01":"0.956","0100P-P02":"0.927","0100P-P03":"0.937","0150P-P01":"1.914","0150P-P02":"1.934","0150P-P03":"1.953","1000P-P01":"9.921","1000P-P02":"10.739","1000P-P03":"10.135"},{"Metabolite":"Serine","0010P-P01":"0.099","0010P-P02":"0.098","0010P-P03":"0.094","0050P-P01":"0.505","0050P-P02":"0.485","0050P-P03":"0.484","0100P-P01":"0.985","0100P-P02":"1.003","0100P-P03":"1.014","0150P-P01":"2.015","0150P-P02":"2.017","0150P-P03":"2.051","1000P-P01":"10.522","1000P-P02":"9.968","1000P-P03":"10.05"},{"Metabolite":"Uracil","0010P-P01":"0.091","0010P-P02":"0.091","0010P-P03":"0.095","0050P-P01":"0.49","0050P-P02":"0.455","0050P-P03":"0.469","0100P-P01":"0.899","0100P-P02":"0.957","0100P-P03":"0.954","0150P-P01":"1.824","0150P-P02":"1.925","0150P-P03":"1.923","1000P-P01":"7.017","1000P-P02":"8.594","1000P-P03":"7.766"},{"Metabolite":"Creatinine","0010P-P01":"0.096","0010P-P02":"0.089","0010P-P03":"0.098","0050P-P01":"0.479","0050P-P02":"0.489","0050P-P03":"0.483","0100P-P01":"0.978","0100P-P02":"0.981","0100P-P03":"0.958","0150P-P01":"1.858","0150P-P02":"1.988","0150P-P03":"1.809","1000P-P01":"8.586","1000P-P02":"8.811","1000P-P03":"9.836"},{"Metabolite":"3-Amino-2-piperidone","0010P-P01":"0.1","0010P-P02":"0.103","0010P-P03":"0.102","0050P-P01":"0.522","0050P-P02":"0.526","0050P-P03":"0.527","0100P-P01":"1.051","0100P-P02":"1.075","0100P-P03":"1.05","0150P-P01":"2.149","0150P-P02":"2.144","0150P-P03":"2.151","1000P-P01":"10.51","1000P-P02":"10.394","1000P-P03":"10.496"},{"Metabolite":"Proline","0010P-P01":"0.093","0010P-P02":"0.095","0010P-P03":"0.095","0050P-P01":"0.488","0050P-P02":"0.493","0050P-P03":"0.489","0100P-P01":"0.982","0100P-P02":"0.986","0100P-P03":"0.996","0150P-P01":"1.996","0150P-P02":"2.005","0150P-P03":"2.032","1000P-P01":"10.116","1000P-P02":"9.893","1000P-P03":"9.965"},{"Metabolite":"L-Aspartate 4-semialdehyde","0010P-P01":"0.108","0010P-P02":"0.1","0010P-P03":"0.103","0050P-P01":"0.579","0050P-P02":"0.564","0050P-P03":"0.548","0100P-P01":"1.112","0100P-P02":"1.107","0100P-P03":"1.106","0150P-P01":"2.318","0150P-P02":"2.334","0150P-P03":"2.276","1000P-P01":"11.448","1000P-P02":"10.741","1000P-P03":"10.869"},{"Metabolite":"5-Aminopentanoic acid","0010P-P01":"0.074","0010P-P02":"0.082","0010P-P03":"0.08","0050P-P01":"0.43","0050P-P02":"0.433","0050P-P03":"0.44","0100P-P01":"0.86","0100P-P02":"0.868","0100P-P03":"0.896","0150P-P01":"1.798","0150P-P02":"1.791","0150P-P03":"1.796","1000P-P01":"8.728","1000P-P02":"8.429","1000P-P03":"8.957"},{"Metabolite":"Valine","0010P-P01":"0.091","0010P-P02":"0.091","0010P-P03":"0.09","0050P-P01":"0.472","0050P-P02":"0.472","0050P-P03":"0.472","0100P-P01":"0.963","0100P-P02":"0.958","0100P-P03":"0.962","0150P-P01":"1.971","0150P-P02":"1.95","0150P-P03":"1.934","1000P-P01":"9.692","1000P-P02":"9.82","1000P-P03":"9.745"},{"Metabolite":"Threonine","0010P-P01":"0.096","0010P-P02":"0.097","0010P-P03":"0.095","0050P-P01":"0.491","0050P-P02":"0.498","0050P-P03":"0.5","0100P-P01":"1.017","0100P-P02":"0.999","0100P-P03":"1.01","0150P-P01":"2.062","0150P-P02":"2.075","0150P-P03":"2.034","1000P-P01":"10.094","1000P-P02":"10.09","1000P-P03":"10.08"},{"Metabolite":"4-Hydroxystyrene","0010P-P01":"0.095","0010P-P02":"0.095","0010P-P03":"0.096","0050P-P01":"0.5","0050P-P02":"0.501","0050P-P03":"0.499","0100P-P01":"1.005","0100P-P02":"1.001","0100P-P03":"1.011","0150P-P01":"2.071","0150P-P02":"2.063","0150P-P03":"2.074","1000P-P01":"10.122","1000P-P02":"10.18","1000P-P03":"9.985"},{"Metabolite":"2-Aminobenzyl alcohol","0010P-P01":"0.061","0010P-P02":"0.036","0010P-P03":"0.054","0050P-P01":"0.477","0050P-P02":"0.489","0050P-P03":"0.477","0100P-P01":"1.006","0100P-P02":"1.097","0100P-P03":"0.894","0150P-P01":"2.567","0150P-P02":"1.777","0150P-P03":"2.082","1000P-P01":"25.447","1000P-P02":"17.081","1000P-P03":"30.334"},{"Metabolite":"Taurine","0010P-P01":"0.096","0010P-P02":"0.096","0010P-P03":"0.094","0050P-P01":"0.489","0050P-P02":"0.481","0050P-P03":"0.495","0100P-P01":"0.988","0100P-P02":"0.984","0100P-P03":"0.986","0150P-P01":"1.996","0150P-P02":"2.055","0150P-P03":"1.999","1000P-P01":"10.069","1000P-P02":"10.223","1000P-P03":"10.289"},{"Metabolite":"gamma-Amino-gamma-cyanobutanoic 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(min)":"5.287","quantified m/z":"363.13858","PubChem ID":"352051"},{"Metabolite":"4-Guanidinobutanal","retention time (min)":"2.445","quantified m/z":"363.14804","PubChem ID":"559"},{"Metabolite":"(S)-4-Amino-5-oxopentanoic acid","retention time (min)":"4.806","quantified m/z":"365.11609","PubChem ID":"129297"},{"Metabolite":"Hydroxyproline","retention time (min)":"2.047","quantified m/z":"365.11646","PubChem ID":"5810"},{"Metabolite":"Leucine","retention time (min)":"5.546","quantified m/z":"365.15366","PubChem ID":"6106"},{"Metabolite":"Isoleucine","retention time (min)":"5.437","quantified m/z":"365.15369","PubChem ID":"6306"},{"Metabolite":"Asparagine","retention time (min)":"1.269","quantified m/z":"366.11282","PubChem ID":"6267"},{"Metabolite":"Aspartic acid","retention time (min)":"1.927","quantified m/z":"367.09668","PubChem ID":"5960"},{"Metabolite":"Methylcysteine","retention time (min)":"4.12","quantified m/z":"369.09323","PubChem 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(min)":"4.902","quantified m/z":"397.12463","PubChem ID":"10329619"},{"Metabolite":"Methionine Sulfoxide","retention time (min)":"1.667","quantified m/z":"399.10361","PubChem ID":"847"},{"Metabolite":"Phenylalanine","retention time (min)":"5.37","quantified m/z":"399.13773","PubChem ID":"6140"},{"Metabolite":"4-Hydroxyphenylglyoxylic acid","retention time (min)":"5.217","quantified m/z":"400.08597","PubChem ID":"355"},{"Metabolite":"Desaminotyrosine","retention time (min)":"6.741","quantified m/z":"400.12231","PubChem ID":"10394"},{"Metabolite":"2,6-Dihydroxyphenylacetic acid","retention time (min)":"5.89","quantified m/z":"402.10016","PubChem ID":"349210099"},{"Metabolite":"Methylhistidine","retention time (min)":"0.988","quantified m/z":"403.14346","PubChem ID":"90638"},{"Metabolite":"Prolylglycine","retention time (min)":"3.52","quantified m/z":"406.14383","PubChem ID":"6426709"},{"Metabolite":"N-Acetylindoxyl","retention time (min)":"7.015","quantified m/z":"409.12234","PubChem 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(min)":"4.939","quantified m/z":"438.1488","PubChem ID":"6305"},{"Metabolite":"4-(1,1,3,3-Tetramethylbutyl)-phenol","retention time (min)":"11.095","quantified m/z":"440.22653","PubChem ID":"8814"},{"Metabolite":"Kynurenine","retention time (min)":"4.839","quantified m/z":"442.14258","PubChem ID":"846"},{"Metabolite":"Prolyl-Valine","retention time (min)":"5.202","quantified m/z":"448.18942","PubChem ID":"152307"},{"Metabolite":"Prolyl-Threonine","retention time (min)":"3.385","quantified m/z":"450.17029","PubChem ID":"18218237"},{"Metabolite":"Uridine","retention time (min)":"3.968","quantified m/z":"460.11765","PubChem ID":"6029"},{"Metabolite":"Prolyl-Leucine","retention time (min)":"5.846","quantified m/z":"462.2049","PubChem ID":"444109"},{"Metabolite":"1,2-Dihydroxynaphthalene-6-sulfonic acid","retention time (min)":"6.145","quantified m/z":"474.06891","PubChem ID":"14931154"},{"Metabolite":"Prolyl-Glutamine","retention time (min)":"2.579","quantified m/z":"477.17935","PubChem ID":"7408110"},{"Metabolite":"Hydroxyprolyl-Hydroxyproline","retention time (min)":"3.211","quantified m/z":"478.16586","PubChem ID":"61159526"},{"Metabolite":"cyclic 6-Hydroxymelatonin","retention time (min)":"6.261","quantified m/z":"480.15976","PubChem ID":"131769959"},{"Metabolite":"Aspartyl-Isoleucine","retention time (min)":"4.403","quantified m/z":"480.17911","PubChem ID":"9899628"},{"Metabolite":"Glutamyl-Leucine","retention time (min)":"4.23","quantified m/z":"494.19733","PubChem ID":"9856500"},{"Metabolite":"gamma-CEHC","retention time (min)":"8.468","quantified m/z":"498.19427","PubChem ID":"133098"},{"Metabolite":"N6-(L-1,3-Dicarboxypropyl)-L-lysine","retention time (min)":"1.55","quantified m/z":"510.1908","PubChem ID":"160556"},{"Metabolite":"Glutamyl-Phenylalanine","retention time (min)":"3.981","quantified m/z":"528.18024","PubChem ID":"18653118"},{"Metabolite":"3,4-Dihydroxystyrene","retention time (min)":"10.219","quantified m/z":"302.08551","PubChem ID":"151398"},{"Metabolite":"Lysine","retention time (min)":"6.663","quantified m/z":"307.1106","PubChem ID":"5962"},{"Metabolite":"N(6)-Methyllysine","retention time (min)":"7.447","quantified m/z":"314.11945","PubChem ID":"164795"},{"Metabolite":"Arginine","retention time (min)":"5.039","quantified m/z":"321.11453","PubChem ID":"6322"},{"Metabolite":"Tyrosine","retention time (min)":"8.011","quantified m/z":"324.59546","PubChem ID":"6057"},{"Metabolite":"Salsolinol 1-carboxylic acid","retention time (min)":"8.742","quantified m/z":"345.60049","PubChem ID":"100185"},{"Metabolite":"Salsoline-1-carboxylic acid","retention time (min)":"8.977","quantified m/z":"352.60861","PubChem ID":"320322"},{"Metabolite":"Cysteine","retention time (min)":"5.854","quantified m/z":"354.07086","PubChem ID":"5862"},{"Metabolite":"Prolyl-Lysine","retention time (min)":"6.851","quantified m/z":"355.6376","PubChem ID":"9209431"},{"Metabolite":"Lysyl-Proline","retention time (min)":"6.584","quantified m/z":"355.63785","PubChem ID":"171204"},{"Metabolite":"Lysyl-Glutamate","retention time (min)":"5.506","quantified m/z":"371.63251","PubChem ID":"7010502"},{"Metabolite":"Prolyl-Tyrosine","retention time (min)":"8.278","quantified m/z":"373.12198","PubChem ID":"152264"}]
}

}