{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001468","ANALYSIS_ID":"AN002444","VERSION":"1","CREATED_ON":"August 26, 2020, 5:36 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics of lung injury after allogeneic hematopoietic cell transplantation","PROJECT_SUMMARY":"Allogeneic hematopoietic cell transplantation (allo-HCT) is a potentially curative treatment option for a variety of hematological malignancies. Interactions between the donor immune system and the patient tissue result in a disease, called GVHD. The pathophysiology of acute GVHD can be hypothesized in three sequential phases: cytokine storm and activation of the antigen-presenting cells (APC), donor T cell activation and effector cell phase. Idiopathic pneumonia syndrome (IPS) is one of the most deleterious complications after allogeneic HCT and is considered not only to be related to conditioning regimen toxicity but also represents an end organ damage caused by allo-reactive T cells, therefore making the lung susceptible to a two-pronged attack, one of which overlaps with GVHD causing other target organ injury. IPS results in mortality of up to 90% of patients. We will use a murine model of IPS and GVHD which is well established in our group, and in which disease evolves either across disparities in major histocompatibility complex (MCH) class I and II, minor histocompatibility antigens (miHags) or both. Metabolomics changes following syngeneic and allogeneic HCT at post-transplantation Days +7 (cytokine storm phase) and Days +42 (cellular effector phase) are compared to baseline wild-type (naive) controls. Prior to analysis, naïve - and experimental mice (N=3 from each group) were fed with semi-liquid diet supplemented with tracers (13C6-glucose ) over 24 hours. At the end of 7 days or 42 days, respectively, feces and aGVHD target organs (colon, liver and lung) were collected from all groups and further processed and / or analyzed. We expect to reveal metabolic pathways affected after allo-HCT which contribute to immune cell mediated lung injury (IPS) and will potentially identify different metabolic pathways in other GVHD target organs.","INSTITUTE":"University of Kentucky","DEPARTMENT":"Markey Cancer Center, Hematology and Blood and Marrow Transplant","LAST_NAME":"Hildebrandt","FIRST_NAME":"Gerhard","ADDRESS":"Gerhard C. Hildebrandt, MD, Room no. CC401A, Ben Roach Building, Markey Cancer Center University of Kentucky, Lexington, 40536","EMAIL":"gerhard.hildebrandt@uky.edu","PHONE":"800-333-8874"},

"STUDY":{"STUDY_TITLE":"Metabolomics of lung injury after allogeneic hematopoietic cell transplantation - Small Intenstines NMR HSQC","STUDY_TYPE":"preliminary data","STUDY_SUMMARY":"Allogeneic hematopoietic cell transplantation (allo-HCT) is a potentially curative treatment option for a variety of hematological malignancies. Interactions between the donor immune system and the patient tissue result in a disease, called GVHD. The pathophysiology of acute GVHD can be hypothesized in three sequential phases: cytokine storm and activation of the antigen-presenting cells (APC), donor T cell activation and effector cell phase. Idiopathic pneumonia syndrome (IPS) is one of the most deleterious complications after allogeneic HCT and is considered not only to be related to conditioning regimen toxicity but also represents an end organ damage caused by allo-reactive T cells, therefore making the lung susceptible to a two-pronged attack, one of which overlaps with GVHD causing other target organ injury. IPS results in mortality of up to 90% of patients. We will use a murine model of IPS and GVHD which is well established in our group, and in which disease evolves either across disparities in major histocompatibility complex (MCH) class I and II, minor histocompatibility antigens (miHags) or both. Metabolomics changes following syngeneic and allogeneic HCT at post-transplantation Days +7 (cytokine storm phase) and Days +42 (cellular effector phase) are compared to baseline wild-type (naive) controls. Prior to analysis, naïve - and experimental mice (N=3 from each group) were fed with semi-liquid diet supplemented with tracers (13C6-glucose ) over 24 hours. At the end of 7 days or 42 days, respectively, feces and aGVHD target organs (colon, liver and lung) were collected from all groups and further processed and / or analyzed. We expect to reveal metabolic pathways affected after allo-HCT which contribute to immune cell mediated lung injury (IPS) and will potentially identify different metabolic pathways in other GVHD target organs.","INSTITUTE":"University of Kentucky","DEPARTMENT":"MCC","LAST_NAME":"Hildebrandt","FIRST_NAME":"Gerhard","ADDRESS":"CTW-453, 900 South Limestone street. UKY. Lexington, Kentucky-40536","EMAIL":"gerhard.hildebrandt@uky.edu","PHONE":"800-333-8874"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"12_B1-2_SI_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A",
"Factors":{"Treatment Protocol":"syngenic"},
"Additional sample data":{"lineage_1":"12_B1-2_syngenic_7days_UKy_GCH_rep3","protocol.id":"['syngenic']","replicate":"3","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"7","lineage_2":"12_B1-2_SI_syngenic_7days_170427_UKy_GCH_rep3","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"12_B1-2_SI_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage42']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4225","weight%units":"g","lineage_4":"12_B1-2_SI_syngenic_7days_170427_UKy_GCH_rep3-protein","protein_weight":"0.8102614389604975","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"12_B1-2_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"14_C1-2_SI_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A",
"Factors":{"Treatment Protocol":"allogenic"},
"Additional sample data":{"lineage_1":"14_C1-2_allogenic_7days_UKy_GCH_rep2","protocol.id":"['allogenic']","replicate":"2","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"7","lineage_2":"14_C1-2_SI_allogenic_7days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"14_C1-2_SI_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage44']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4114","weight%units":"g","lineage_4":"14_C1-2_SI_allogenic_7days_170427_UKy_GCH_rep2-protein","protein_weight":"2.9949937519110956","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"14_C1-2_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"11_B1-1_SI_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A",
"Factors":{"Treatment Protocol":"syngenic"},
"Additional sample data":{"lineage_1":"11_B1-1_syngenic_7days_UKy_GCH_rep2","protocol.id":"['syngenic']","replicate":"2","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"7","lineage_2":"11_B1-1_SI_syngenic_7days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"11_B1-1_SI_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage41']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4188","weight%units":"g","lineage_4":"11_B1-1_SI_syngenic_7days_170427_UKy_GCH_rep2-protein","protein_weight":"2.378970613770366","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"11_B1-1_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"01_A0_SI_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A",
"Factors":{"Treatment Protocol":"naive"},
"Additional sample data":{"lineage_1":"01_A0_naive_0days_UKy_GCH_rep1","protocol.id":"['naive']","replicate":"1","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"-","lineage_2":"01_A0_SI_naive_0days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"01_A0_SI_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage31']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4062","weight%units":"g","lineage_4":"01_A0_SI_naive_0days_170427_UKy_GCH_rep1-protein","protein_weight":"1.360284489372172","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"01_A0_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"05_B1_SI_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A",
"Factors":{"Treatment Protocol":"syngenic"},
"Additional sample data":{"lineage_1":"05_B1_syngenic_42days_UKy_GCH_rep2","protocol.id":"['syngenic']","replicate":"2","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"42","lineage_2":"05_B1_SI_syngenic_42days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"05_B1_SI_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage35']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4121","weight%units":"g","lineage_4":"05_B1_SI_syngenic_42days_170427_UKy_GCH_rep2-protein","protein_weight":"1.0010730956302694","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"05_B1_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"15_C1-20_SI_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A",
"Factors":{"Treatment Protocol":"allogenic"},
"Additional sample data":{"lineage_1":"15_C1-20_allogenic_7days_UKy_GCH_rep3","protocol.id":"['allogenic']","replicate":"3","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"7","lineage_2":"15_C1-20_SI_allogenic_7days_170427_UKy_GCH_rep3","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"15_C1-20_SI_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage45']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.2063","weight%units":"g","lineage_4":"15_C1-20_SI_allogenic_7days_170427_UKy_GCH_rep3-protein","protein_weight":"0.07598828829511124","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"15_C1-20_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"08_C1-2_SI_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A",
"Factors":{"Treatment Protocol":"allogenic"},
"Additional sample data":{"lineage_1":"08_C1-2_allogenic_42days_UKy_GCH_rep2","protocol.id":"['allogenic']","replicate":"2","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"42","lineage_2":"08_C1-2_SI_allogenic_42days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"08_C1-2_SI_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage38']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4212","weight%units":"g","lineage_4":"08_C1-2_SI_allogenic_42days_170427_UKy_GCH_rep2-protein","protein_weight":"3.1425075687553528","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"08_C1-2_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"03_A2_SI_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A",
"Factors":{"Treatment Protocol":"naive"},
"Additional sample data":{"lineage_1":"03_A2_naive_0days_UKy_GCH_rep3","protocol.id":"['naive']","replicate":"3","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"-","lineage_2":"03_A2_SI_naive_0days_170427_UKy_GCH_rep3","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"03_A2_SI_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage33']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4066","weight%units":"g","lineage_4":"03_A2_SI_naive_0days_170427_UKy_GCH_rep3-protein","protein_weight":"0.8819362150128038","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"03_A2_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"13_C1-1_SI_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A",
"Factors":{"Treatment Protocol":"allogenic"},
"Additional sample data":{"lineage_1":"13_C1-1_allogenic_7days_UKy_GCH_rep1","protocol.id":"['allogenic']","replicate":"1","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"7","lineage_2":"13_C1-1_SI_allogenic_7days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"13_C1-1_SI_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage43']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.1982","weight%units":"g","lineage_4":"13_C1-1_SI_allogenic_7days_170427_UKy_GCH_rep1-protein","protein_weight":"1.4507095321124897","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"13_C1-1_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"07_C1-1_SI_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A",
"Factors":{"Treatment Protocol":"allogenic"},
"Additional sample data":{"lineage_1":"07_C1-1_allogenic_42days_UKy_GCH_rep1","protocol.id":"['allogenic']","replicate":"1","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"42","lineage_2":"07_C1-1_SI_allogenic_42days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"07_C1-1_SI_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage37']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4186","weight%units":"g","lineage_4":"07_C1-1_SI_allogenic_42days_170427_UKy_GCH_rep1-protein","protein_weight":"3.4114953724241492","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"07_C1-1_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"09_C2-0_SI_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A",
"Factors":{"Treatment Protocol":"allogenic"},
"Additional sample data":{"lineage_1":"09_C2-0_allogenic_42days_UKy_GCH_rep1","protocol.id":"['allogenic']","replicate":"1","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"42","lineage_2":"09_C2-0_SI_allogenic_42days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"09_C2-0_SI_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage39']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4195","weight%units":"g","lineage_4":"09_C2-0_SI_allogenic_42days_170427_UKy_GCH_rep1-protein","protein_weight":"2.180889533694321","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"09_C2-0_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"04_B0_SI_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A",
"Factors":{"Treatment Protocol":"syngenic"},
"Additional sample data":{"lineage_1":"04_B0_syngenic_42days_UKy_GCH_rep1","protocol.id":"['syngenic']","replicate":"1","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"42","lineage_2":"04_B0_SI_syngenic_42days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"04_B0_SI_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage34']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4117","weight%units":"g","lineage_4":"04_B0_SI_syngenic_42days_170427_UKy_GCH_rep1-protein","protein_weight":"0.9825758684635557","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"04_B0_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"10_B1-0_SI_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A",
"Factors":{"Treatment Protocol":"syngenic"},
"Additional sample data":{"lineage_1":"10_B1-0_syngenic_7days_UKy_GCH_rep1","protocol.id":"['syngenic']","replicate":"1","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"7","lineage_2":"10_B1-0_SI_syngenic_7days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"10_B1-0_SI_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage40']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4268","weight%units":"g","lineage_4":"10_B1-0_SI_syngenic_7days_170427_UKy_GCH_rep1-protein","protein_weight":"1.8221409547723206","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"10_B1-0_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"06_B2_SI_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A",
"Factors":{"Treatment Protocol":"syngenic"},
"Additional sample data":{"lineage_1":"06_B2_syngenic_42days_UKy_GCH_rep3","protocol.id":"['syngenic']","replicate":"3","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"42","lineage_2":"06_B2_SI_syngenic_42days_170427_UKy_GCH_rep3","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"06_B2_SI_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage36']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.1639","weight%units":"g","lineage_4":"06_B2_SI_syngenic_42days_170427_UKy_GCH_rep3-protein","protein_weight":"0.5913021972603197","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"06_B2_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"02_A1_SI_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A",
"Factors":{"Treatment Protocol":"naive"},
"Additional sample data":{"lineage_1":"02_A1_naive_0days_UKy_GCH_rep2","protocol.id":"['naive']","replicate":"2","species":"Mus musculus","species_type":"Mouse","taxonomy_id":"10090","time_point":"-","lineage_2":"02_A1_SI_naive_0days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"02_A1_SI_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage32']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4087","weight%units":"g","lineage_4":"02_A1_SI_naive_0days_170427_UKy_GCH_rep2-protein","protein_weight":"1.2310244885693347","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"02_A1_13C6-Glc_UKy_GCH_Ms_SmInt_gHSQCAD_01.fid/fid"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Mouse is sacrificed and tissues are harvested.","COLLECTION_PROTOCOL_ID":"mouse_tissue_collection","SAMPLE_TYPE":"Multiple tissues"},

"TREATMENT":{"TREATMENT_SUMMARY":"Mouse with allogenic bone marrow transplant. Fed with semi-liquid diet supplemented with fully labeled glucose for 24 hours before harvest. Mouse with no treatment. Fed with semi-liquid diet supplemented with fully labeled glucose for 24 hours before harvest. Mouse with syngenic bone marrow transplant. Fed with semi-liquid diet supplemented with fully labeled glucose for 24 hours before harvest.","TREATMENT_PROTOCOL_ID":"allogenic naive syngenic"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Frozen tissue is ground in a SPEX grinder under liquid nitrogen to homogenize the sample. Protein extraction and quantification. Tissue is frozen in liquid nitrogen to stop metabolic processes. Polar extraction from homogenate, lypholized, and frozen.","SAMPLEPREP_PROTOCOL_ID":"polar_extraction; frozen_tissue_grind; tissue_quench; protein_extraction","SAMPLEPREP_PROTOCOL_FILENAME":"4D_17Jun4_Fan_Prot_Quant.pdf; 4B_Extract_Polar_Lipid_Prot_Fan_070417.pdf"},

"ANALYSIS":{"ANALYSIS_TYPE":"NMR"},

"NM":{"INSTRUMENT_NAME":"Agilent 600","INSTRUMENT_TYPE":"Agilent 600","NMR_EXPERIMENT_TYPE":"HC-HSQC","STANDARD_CONCENTRATION":"0.5 mM","SPECTROMETER_FREQUENCY":"600 MHz","NMR_PROBE":"cryogenic triple resonance HCN","NMR_SOLVENT":"D20","NMR_TUBE_SIZE":"1.7 mm","SHIMMING_METHOD":"gradient shimming","PULSE_SEQUENCE":"gHSQCAD","WATER_SUPPRESSION":"presaturation","CHEMICAL_SHIFT_REF_CPD":"DSS","TEMPERATURE":"15 celsius","ACQUISITION_TIME":"2 s","RELAXATION_DELAY":"4 s","BASELINE_CORRECTION_METHOD":"Bernstein Polynomial"},

"NMR_METABOLITE_DATA":{
"Units":"normalized peak area",

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"Metabolites":[{"Metabolite":"AXP-1'_1","base_inchi":"['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1']","isotopic_inchi":"['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O13P3/h11H2/q-4']","peak_description":"['[1H31:13C10]HResonance + [1H31:1H30]J3HH', ' [1H35:13C10]HResonance + [1H35:1H34]J3HH', ' [1H39:13C10]HResonance + [1H39:1H38]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1']","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"AXP-1'_2","base_inchi":"['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1']","isotopic_inchi":"['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i7H,10+1H/fC10H12N5O13P3/h11H2/q-4']","peak_description":"['[1H31:13C10]HResonance + [1H31:1H30]J3HH', ' [1H35:13C10]HResonance + [1H35:1H34]J3HH', ' [1H39:13C10]HResonance + [1H39:1H38]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1']","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"AXP-2_1","base_inchi":"['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1']","isotopic_inchi":"['InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O7P/h11H2/q-2', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O10P2/h11H2/q-3', ' InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/i2+1H/fC10H12N5O13P3/h11H2/q-4']","peak_description":"['[1H26:13C2]Hresonance', ' [1H30:13C2]Hresonance', ' [1H34:13C2]Hresonance']","peak_pattern":"","proton_count":"1","representative_inchi":"['InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1', ' InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3', ' InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1']","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Ace-2_1","base_inchi":"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1","isotopic_inchi":"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3/fC2H3O2/q-1","peak_description":"['[1H5', '1H6', '1H7:13C1]HResonance']","peak_pattern":"","proton_count":"3","representative_inchi":"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Ala-3_1","base_inchi":"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","isotopic_inchi":"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1H3,2H/f/h4H","peak_description":"['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH']","peak_pattern":"","proton_count":"3","representative_inchi":"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h4H","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Ala-3_2","base_inchi":"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1","isotopic_inchi":"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1H3,2H/f/h4H","peak_description":"['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH']","peak_pattern":"","proton_count":"3","representative_inchi":"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h4H","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Asp-3a_1","base_inchi":"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1","isotopic_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1","peak_description":"['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Asp-3a_2","base_inchi":"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1","isotopic_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1","peak_description":"['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Asp-3a_3","base_inchi":"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1","isotopic_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1","peak_description":"['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1","transient_peak":"3","transient_peak%type":"integer"},{"Metabolite":"Asp-3a_4","base_inchi":"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1","isotopic_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1","peak_description":"['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1","transient_peak":"4","transient_peak%type":"integer"},{"Metabolite":"Asp-3b_1","base_inchi":"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1","isotopic_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1","peak_description":"['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Asp-3b_2","base_inchi":"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1","isotopic_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1+1H2,2H/fC4H6NO4/h5H/q-1","peak_description":"['[1H10', '1H11:13C1]HResonance + [1H10:1H11]J2HH + [1H10', '1H11:1H12]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Creat_1","base_inchi":"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","isotopic_inchi":"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/i1+1H3","peak_description":"['[1H10', '1H11', '1H12:13C1]HResonance']","peak_pattern":"","proton_count":"3","representative_inchi":"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"DSS_1","base_inchi":"InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2","isotopic_inchi":"InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i1+1H3,2+1H3,3+1H3,4D2,5D2,6D2/fC6H15O3SSi/q-1","peak_description":"['[1H12', '1H13', '1H14:13C1+1H15', '1H16', '1H17:13C2+1H18', '1H19', '1H20:13C3]Hresonance']","peak_pattern":"","proton_count":"9","representative_inchi":"InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i4D2,5D2,6D2/fC6H15O3SSi/q-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"GSH+GSSG-3_1","base_inchi":"['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2']","isotopic_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1+1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1+1H2,2+1H2,3H2,4H2,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","peak_description":"['[1H21,1H22:13C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH', ' [1H41,1H42:13C1+1H43,1H44:13C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"GSH+GSSG-3_2","base_inchi":"['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2']","isotopic_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1+1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1+1H2,2+1H2,3H2,4H2,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","peak_description":"['[1H21,1H22:13C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH', ' [1H41,1H42:13C1+1H43,1H44:13C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"GSH+GSSG-4_1","base_inchi":"['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2']","isotopic_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2+1H2/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3+1H2,4+1H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","peak_description":"['[1H23,1H24:13C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH', ' [1H45,1H46:13C3+1H47,1H48:13C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH']","peak_pattern":"","proton_count":"4","representative_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"GSH+GSSG-4_2","base_inchi":"['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2']","isotopic_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2+1H2/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3+1H2,4+1H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","peak_description":"['[1H23,1H24:13C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH', ' [1H45,1H46:13C3+1H47,1H48:13C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH']","peak_pattern":"","proton_count":"4","representative_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"GSH+GSSG-4_3","base_inchi":"['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2']","isotopic_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2+1H2/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3+1H2,4+1H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","peak_description":"['[1H23,1H24:13C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH', ' [1H45,1H46:13C3+1H47,1H48:13C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH']","peak_pattern":"","proton_count":"4","representative_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","transient_peak":"3","transient_peak%type":"integer"},{"Metabolite":"GSH+GSSG-4_4","base_inchi":"['InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1', ' InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2']","isotopic_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2+1H2/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3+1H2,4+1H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","peak_description":"['[1H23,1H24:13C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH', ' [1H45,1H46:13C3+1H47,1H48:13C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH']","peak_pattern":"","proton_count":"4","representative_inchi":"['InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1', ' InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2']","transient_peak":"4","transient_peak%type":"integer"},{"Metabolite":"GSSG-12_1","base_inchi":"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2","isotopic_inchi":"InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i7H2,8H2,11+1H,12+1H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2","peak_description":"['[1H59:13C11+1H60:13C12]HResonance + [1H59:1H53', '1H54]J3HH + [1H60:1H55', '1H56]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"GXP-1'_1","base_inchi":"['InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 ', ' InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1 ', ' InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1']","isotopic_inchi":"['InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1/i6+1H,9+1H/fC10H12N5O8P/h11,13,18H/q-2/b11-10+ ', ' InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1/i6+1H,9+1H/fC10H12N5O11P2/h11,13,18H/q-3/b11-10+ ', ' InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1/i6+1H,9+1H/fC10H12N5O14P3/h14H,11H2/q-4']","peak_description":"['[1H31:13C9]HResonance + [1H31:1H30]J3HH ', ' [1H35:13C9]HResonance + [1H35:1H34]J3HH', ' [1H39:13C9]HResonance + [1H39:1H38]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"['InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1/fC10H12N5O8P/h11,13,18H/q-2/b11-10+ ', ' InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1/fC10H12N5O11P2/h11,13,18H/q-3/b11-10+ ', ' InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1/fC10H12N5O14P3/h14H,11H2/q-4']","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Gln+Glu-2_1","base_inchi":"['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1']","isotopic_inchi":"['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1']","peak_description":"['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH']","peak_pattern":"","proton_count":"3","representative_inchi":"['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1']","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Gln+Glu-2_2","base_inchi":"['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1']","isotopic_inchi":"['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1']","peak_description":"['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH']","peak_pattern":"","proton_count":"3","representative_inchi":"['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1']","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Gln+Glu-2_3","base_inchi":"['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1']","isotopic_inchi":"['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1']","peak_description":"['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH']","peak_pattern":"","proton_count":"3","representative_inchi":"['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1']","transient_peak":"3","transient_peak%type":"integer"},{"Metabolite":"Gln+Glu-2_4","base_inchi":"['InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1', ' InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1']","isotopic_inchi":"['InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3+1H/fC5H8NO4/h6H/q-1']","peak_description":"['[1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH', ' [1H15:13C3]HResonance + [1H15:1H11,1H12]J3HH']","peak_pattern":"","proton_count":"3","representative_inchi":"['InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+', ' InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1']","transient_peak":"4","transient_peak%type":"integer"},{"Metabolite":"Gln-3_1","base_inchi":"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1+1H2,2H2,3H/f/h6-8H/b7-4+","peak_description":"['[1H11', '1H12:13C1]HResonance + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Glu-3-a_1","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1","peak_description":"['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Glu-3-a_2","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1","peak_description":"['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Glu-3-a_3","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1","peak_description":"['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"3","transient_peak%type":"integer"},{"Metabolite":"Glu-3-a_4","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1","peak_description":"['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"4","transient_peak%type":"integer"},{"Metabolite":"Glu-3-b_1","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1","peak_description":"['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Glu-3-b_2","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1+1H2,2H2,3H/fC5H8NO4/h6H/q-1","peak_description":"['[1H11', '1H12:13C1]HResonance + [1H11:1H12]J2HH + [1H11', '1H12:1H13', '1H14]J3HH + [1H11', '1H12:1H15]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Glu-4_1","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2+1H2/fC5H8NO4/h6H/q-1","peak_description":"['[1H13', '1H14:13C2]HResonance + [1H13:1H14]J2HH + [1H13', '1H14:1H11', '1H12]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Glu-4_2","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2+1H2/fC5H8NO4/h6H/q-1","peak_description":"['[1H13', '1H14:13C2]HResonance + [1H13:1H14]J2HH + [1H13', '1H14:1H11', '1H12]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Glu-4_3","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2+1H2/fC5H8NO4/h6H/q-1","peak_description":"['[1H13', '1H14:13C2]HResonance + [1H13:1H14]J2HH + [1H13', '1H14:1H11', '1H12]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"3","transient_peak%type":"integer"},{"Metabolite":"Glu-4_4","base_inchi":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1","isotopic_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2+1H2/fC5H8NO4/h6H/q-1","peak_description":"['[1H13', '1H14:13C2]HResonance + [1H13:1H14]J2HH + [1H13', '1H14:1H11', '1H12]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1","transient_peak":"4","transient_peak%type":"integer"},{"Metabolite":"Gly_1","base_inchi":"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","isotopic_inchi":"InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1H2/f/h3H","peak_description":"['[1H6', '1H7:13C1]HResonance']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Inosine-1'_1","base_inchi":"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1","isotopic_inchi":"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/i7H,10+1H","peak_description":"[1H27:13C10]HResonance + [1H27:1H26]J3HH","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h11H","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Inosine-1'_2","base_inchi":"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1","isotopic_inchi":"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/i7H,10+1H","peak_description":"[1H27:13C10]HResonance + [1H27:1H26]J3HH","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h11H","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Lac-2_1","base_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","isotopic_inchi":"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1","peak_description":"['[1H10:13C2]HResonance + [1H10:1H7', '1H8', '1H9]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Lac-2_2","base_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","isotopic_inchi":"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1","peak_description":"['[1H10:13C2]HResonance + [1H10:1H7', '1H8', '1H9]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Lac-2_3","base_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","isotopic_inchi":"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1","peak_description":"['[1H10:13C2]HResonance + [1H10:1H7', '1H8', '1H9]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","transient_peak":"3","transient_peak%type":"integer"},{"Metabolite":"Lac-2_4","base_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","isotopic_inchi":"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1","peak_description":"['[1H10:13C2]HResonance + [1H10:1H7', '1H8', '1H9]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","transient_peak":"4","transient_peak%type":"integer"},{"Metabolite":"Lac-3_1","base_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","isotopic_inchi":"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1+1H3,2H/fC3H5O3/q-1","peak_description":"['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH']","peak_pattern":"","proton_count":"3","representative_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Lac-3_2","base_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","isotopic_inchi":"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1+1H3,2H/fC3H5O3/q-1","peak_description":"['[1H7', '1H8', '1H9:13C1]HResonance + [1H7', '1H8', '1H9:1H10]J3HH']","peak_pattern":"","proton_count":"3","representative_inchi":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"P-Cho A_1","base_inchi":"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1","isotopic_inchi":"InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i1+1H3,2+1H3,3+1H3/fC5H13NO4P/q-1","peak_description":"['[1H12', '1H13', '1H14:13C1+1H15', '1H16', '1H17:13C2+1H18', '1H19', '1H20:13C3]Hresonance']","peak_pattern":"","proton_count":"9","representative_inchi":"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Succinate-2,3_1","base_inchi":"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2","isotopic_inchi":"InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/i1+1H2,2+1H2/fC4H4O4/q-2","peak_description":"['[1H9', '1H10:13C1+1H11', '1H12:13C2]Hresonance']","peak_pattern":"","proton_count":"4","representative_inchi":"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Tau-1 (SCH2)_1","base_inchi":"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","isotopic_inchi":"InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1H2,2+1H2/f/h3H","peak_description":"['[1H10', '1H11:13C2]HResonance + [1H10', '1H11:1H8', '1H9]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Tau-2 (NCH2)_1","base_inchi":"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","isotopic_inchi":"InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1+1H2,2H2/f/h3H","peak_description":"['[1H8', '1H9:13C1]HResonance + [1H8', '1H9:1H10', '1H11]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Tau-2 (NCH2)_2","base_inchi":"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","isotopic_inchi":"InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1+1H2,2H2/f/h3H","peak_description":"['[1H8', '1H9:13C1]HResonance + [1H8', '1H9:1H10', '1H11]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Tau-2 (NCH2)_3","base_inchi":"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","isotopic_inchi":"InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1+1H2,2H2/f/h3H","peak_description":"['[1H8', '1H9:13C1]HResonance + [1H8', '1H9:1H10', '1H11]J3HH']","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H","transient_peak":"3","transient_peak%type":"integer"},{"Metabolite":"Tris_1","base_inchi":"InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2","isotopic_inchi":"InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/i1+1H2,2+1H2,3+1H2/fC4H12NO3/h5H/q+1","peak_description":"['[1H9', '1H10:13C1+1H11', '1H12:13C2+1H13', '1H14:13C3]Hresonance']","peak_pattern":"","proton_count":"6","representative_inchi":"InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i4D2,5D2,6D2/fC6H15O3SSi/q-1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"UXP-1'_1","base_inchi":"['InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1']","isotopic_inchi":"['InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O9P/h10H/q-2', ' InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O12P2/h10H/q-3', ' InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i7H,8+1H/fC9H11N2O15P3/h10H/q-4']","peak_description":"['[1H29:13C8]HResonance + [1H29:1H28]J3HH', ' [1H33:13C8]HResonance + [1H33:1H32]J3HH', ' [1H37:13C8]HResonance + [1H37:1H36]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"['InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2', ' InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3', ' InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4']","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"aGlc_1","base_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1","isotopic_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i5H,6+1H","peak_description":"[1H19:13C6]HResonance + [1H19:1H18]J3HH","peak_pattern":"","proton_count":"0.35","representative_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"bGlc_1","base_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1","isotopic_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H","peak_description":"[1H19:13C6]HResonance + [1H19:1H18]J3HH","peak_pattern":"","proton_count":"0.65","representative_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"bGlc_2","base_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1","isotopic_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H","peak_description":"[1H19:13C6]HResonance + [1H19:1H18]J3HH","peak_pattern":"","proton_count":"0.65","representative_inchi":"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"m-Ins-1,3_1","base_inchi":"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-","isotopic_inchi":"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-/i1H,2+1H,3+1H,4H,5H/t1-,2+,3-,4-,5+,6+","peak_description":"[1H13:13C1+1H17:13C5]HResonance + [1H13:1H14]J3HH + [1H13:1H15]J3HH + [1H17:1H15]J3HH + [1H17:1H18]J3HH","peak_pattern":"","proton_count":"2","representative_inchi":"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-","transient_peak":"1","transient_peak%type":"integer"}]
}

}