{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001460","ANALYSIS_ID":"AN002435","VERSION":"1","CREATED_ON":"August 26, 2020, 1:11 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 - Lung 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":"29_C1-2_Lung_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":"29_C1-2_Lung_allogenic_7days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"29_C1-2_Lung_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage29']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.5284","weight%units":"g","lineage_4":"29_C1-2_Lung_allogenic_7days_170427_UKy_GCH_rep2-protein","protein_weight":"0.31985855339373337","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"14_C1-2_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"27_B1-2_Lung_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":"27_B1-2_Lung_syngenic_7days_170427_UKy_GCH_rep3","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"27_B1-2_Lung_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage27']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3857","weight%units":"g","lineage_4":"27_B1-2_Lung_syngenic_7days_170427_UKy_GCH_rep3-protein","protein_weight":"0.3397343460300001","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"12_B1-2_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"16_A0_Lung_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":"16_A0_Lung_naive_0days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"16_A0_Lung_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage16']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3883","weight%units":"g","lineage_4":"16_A0_Lung_naive_0days_170427_UKy_GCH_rep1-protein","protein_weight":"0.6757957582975501","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"01_A0_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"18_A2_Lung_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":"18_A2_Lung_naive_0days_170427_UKy_GCH_rep3","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"18_A2_Lung_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage18']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3862","weight%units":"g","lineage_4":"18_A2_Lung_naive_0days_170427_UKy_GCH_rep3-protein","protein_weight":"0.14664251664539998","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"03_A2_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"20_B1_Lung_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":"20_B1_Lung_syngenic_42days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"20_B1_Lung_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage20']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3852","weight%units":"g","lineage_4":"20_B1_Lung_syngenic_42days_170427_UKy_GCH_rep2-protein","protein_weight":"0.2959754761535626","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"05_B1_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"23_C1-2_Lung_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":"23_C1-2_Lung_allogenic_42days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"23_C1-2_Lung_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage23']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3594","weight%units":"g","lineage_4":"23_C1-2_Lung_allogenic_42days_170427_UKy_GCH_rep2-protein","protein_weight":"1.1547210188083492","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"08_C1-2_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"19_B0_Lung_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":"19_B0_Lung_syngenic_42days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"19_B0_Lung_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage19']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3682","weight%units":"g","lineage_4":"19_B0_Lung_syngenic_42days_170427_UKy_GCH_rep1-protein","protein_weight":"0.5600416771907997","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"04_B0_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"21_B2_Lung_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":"21_B2_Lung_syngenic_42days_170427_UKy_GCH_rep3","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"21_B2_Lung_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage21']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3756","weight%units":"g","lineage_4":"21_B2_Lung_syngenic_42days_170427_UKy_GCH_rep3-protein","protein_weight":"0.3382559813306206","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"06_B2_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"24_C2-0_Lung_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":"24_C2-0_Lung_allogenic_42days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"24_C2-0_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage24']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3821","weight%units":"g","lineage_4":"24_C2-0_Lung_allogenic_42days_170427_UKy_GCH_rep1-protein","protein_weight":"0.6075844437094541","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"09_C2-0_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"25_B1-0_Lung_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":"25_B1-0_Lung_syngenic_7days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"25_B1-0_Lung_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage25']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.386","weight%units":"g","lineage_4":"25_B1-0_Lung_syngenic_7days_170427_UKy_GCH_rep1-protein","protein_weight":"0.47147932892528355","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"10_B1-0_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"28_C1-1_Lung_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":"28_C1-1_Lung_allogenic_7days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"28_C1-1_Lung_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage28']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.4157","weight%units":"g","lineage_4":"28_C1-1_Lung_allogenic_7days_170427_UKy_GCH_rep1-protein","protein_weight":"0.37226618572882475","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"13_C1-1_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"26_B1-1_Lung_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":"26_B1-1_Lung_syngenic_7days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"26_B1-1_Lung_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage26']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3747","weight%units":"g","lineage_4":"26_B1-1_Lung_syngenic_7days_170427_UKy_GCH_rep2-protein","protein_weight":"0.34798720067708344","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"11_B1-1_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"17_A1_Lung_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":"17_A1_Lung_naive_0days_170427_UKy_GCH_rep2","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"17_A1_Lung_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage17']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3436","weight%units":"g","lineage_4":"17_A1_Lung_naive_0days_170427_UKy_GCH_rep2-protein","protein_weight":"0.6112704400619461","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"02_A1_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"30_C1-20_Lung_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":"30_C1-20_Lung_allogenic_7days_170427_UKy_GCH_rep3","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"30_C1-20_Lung_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage30']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3879","weight%units":"g","lineage_4":"30_C1-20_Lung_allogenic_7days_170427_UKy_GCH_rep3-protein","protein_weight":"0.4930096320820004","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"15_C1-20_13C6-Glc_UKy_GCH_Ms_lung_gHSQCAD_01.fid/fid"}
},
{
"Subject ID":"-",
"Sample ID":"22_C1-1_Lung_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":"22_C1-1_Lung_allogenic_42days_170427_UKy_GCH_rep1","protocol.id":"['mouse_tissue_collection', 'tissue_quench', 'frozen_tissue_grind']","lineage_3":"22_C1-1_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A","protocol.id":"['polar_extraction', 'NMR_file_storage22']","replicate":"1","replicate%type":"analytical","type":"cell_extract","weight":"0.3871","weight%units":"g","lineage_4":"22_C1-1_Lung_allogenic_42days_170427_UKy_GCH_rep1-protein","protein_weight":"1.3767591694919588","protein_weight%units":"mg","protocol.id":"['protein_extraction']","RAW_FILE_NAME":"07_C1-1_13C6-Glc_UKy_GCH_Ms_lung_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. Tissue is frozen in liquid nitrogen to stop metabolic processes. Polar extraction from homogenate, lypholized, and frozen. Protein extraction and quantification.","SAMPLEPREP_PROTOCOL_ID":"protein_extraction; frozen_tissue_grind; tissue_quench; polar_extraction","SAMPLEPREP_PROTOCOL_FILENAME":"4B_Extract_Polar_Lipid_Prot_Fan_070417.pdf; 4D_17Jun4_Fan_Prot_Quant.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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ar-NMR_A":"54.32634264817055","27_B1-2_Lung_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A":"34.98402164230558","16_A0_Lung_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A":"66.1553831283207","18_A2_Lung_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A":"13.50326285771857","20_B1_Lung_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A":"20.62049230866127","23_C1-2_Lung_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A":"43.93812819405086","19_B0_Lung_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"31.04028875375313","21_B2_Lung_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A":"48.29410006207813","24_C2-0_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"91.1476721115095","25_B1-0_Lung_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A":"90.70395257373714","28_C1-1_Lung_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A":"27.25671472258037","26_B1-1_Lung_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A":"25.8048990474967","17_A1_Lung_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A":"60.42920586074544","30_C1-20_Lung_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A":"48.68281583383366","22_C1-1_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"38.61213176855605"},{"Metabolite":"bGlc_2","29_C1-2_Lung_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A":"11.19527097710706","27_B1-2_Lung_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A":"24.64243417240976","16_A0_Lung_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A":"22.16183944543756","18_A2_Lung_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A":"8.946508338568117","20_B1_Lung_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A":"23.56940642510862","23_C1-2_Lung_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A":"38.83303485096003","19_B0_Lung_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"13.29700324376869","21_B2_Lung_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A":"65.48242771612804","24_C2-0_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"115.5074555419828","25_B1-0_Lung_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A":"82.03857081774437","28_C1-1_Lung_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A":"20.61405379986846","26_B1-1_Lung_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A":"13.64805516317669","17_A1_Lung_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A":"17.71751692490133","30_C1-20_Lung_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A":"33.30455295058278","22_C1-1_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"22.09812329542907"},{"Metabolite":"m-Ins-2?_1","29_C1-2_Lung_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A":"","27_B1-2_Lung_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A":"","16_A0_Lung_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A":"","18_A2_Lung_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A":"","20_B1_Lung_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A":"","23_C1-2_Lung_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A":"8.971314709625695","19_B0_Lung_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"","21_B2_Lung_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A":"","24_C2-0_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"","25_B1-0_Lung_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A":"","28_C1-1_Lung_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A":"","26_B1-1_Lung_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A":"4.886878013682263","17_A1_Lung_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A":"","30_C1-20_Lung_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A":"","22_C1-1_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":""},{"Metabolite":"pyruvate-3_1","29_C1-2_Lung_allogenic_7days_170427_UKy_GCH_rep2-polar-NMR_A":"","27_B1-2_Lung_syngenic_7days_170427_UKy_GCH_rep3-polar-NMR_A":"","16_A0_Lung_naive_0days_170427_UKy_GCH_rep1-polar-NMR_A":"","18_A2_Lung_naive_0days_170427_UKy_GCH_rep3-polar-NMR_A":"","20_B1_Lung_syngenic_42days_170427_UKy_GCH_rep2-polar-NMR_A":"1.007904601865332","23_C1-2_Lung_allogenic_42days_170427_UKy_GCH_rep2-polar-NMR_A":"","19_B0_Lung_syngenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"","21_B2_Lung_syngenic_42days_170427_UKy_GCH_rep3-polar-NMR_A":"","24_C2-0_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"","25_B1-0_Lung_syngenic_7days_170427_UKy_GCH_rep1-polar-NMR_A":"","28_C1-1_Lung_allogenic_7days_170427_UKy_GCH_rep1-polar-NMR_A":"","26_B1-1_Lung_syngenic_7days_170427_UKy_GCH_rep2-polar-NMR_A":"1.625598176396158","17_A1_Lung_naive_0days_170427_UKy_GCH_rep2-polar-NMR_A":"","30_C1-20_Lung_allogenic_7days_170427_UKy_GCH_rep3-polar-NMR_A":"","22_C1-1_Lung_allogenic_42days_170427_UKy_GCH_rep1-polar-NMR_A":"0.9320542534749284"}],

"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":"AXP-8_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/i3+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/i3+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/i3+1H/fC10H12N5O13P3/h11H2/q-4']","peak_description":"['[1H27:13C3]Hresonance', ' [1H31:13C3]Hresonance', ' [1H35:13C3]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-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":"CXP-6_1","base_inchi":"['InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1']","isotopic_inchi":"['InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H12N3O8P/h10H2/q-2', ' InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H12N3O11P2/h10H2/q-3', ' InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H12N3O14P3/h10H2/q-4']","peak_description":"['[1H23:13C2]HResonance + [1H23:1H22]J3HH', ' [1H27:13C2]HResonance + [1H27:1H26]J3HH', ' [1H31:13C2]HResonance + [1H31:1H30]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"['InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H12N3O8P/h10H2/q-2', ' InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H12N3O11P2/h10H2/q-3', ' InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H12N3O14P3/h10H2/q-4']","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"CXP-6_2","base_inchi":"['InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1', ' InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1']","isotopic_inchi":"['InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H12N3O8P/h10H2/q-2', ' InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H12N3O11P2/h10H2/q-3', ' InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H12N3O14P3/h10H2/q-4']","peak_description":"['[1H23:13C2]HResonance + [1H23:1H22]J3HH', ' [1H27:13C2]HResonance + [1H27:1H26]J3HH', ' [1H31:13C2]HResonance + [1H31:1H30]J3HH']","peak_pattern":"","proton_count":"1","representative_inchi":"['InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H12N3O8P/h10H2/q-2', ' InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H12N3O11P2/h10H2/q-3', ' InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)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)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H12N3O14P3/h10H2/q-4']","transient_peak":"2","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-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":"GSH+GSSG-4_5","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":"5","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":"Gln-3_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","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":"2","transient_peak%type":"integer"},{"Metabolite":"Gln-4_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/i1H2,2H2/f/h6-8H/b7-4+","peak_description":"['[1H13', '1H14:C2]HResonance + [1H13', '1H14:1H11', '1H12]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":"Gln-4_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","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/i1H2,2H2/f/h6-8H/b7-4+","peak_description":"['[1H13', '1H14:C2]HResonance + [1H13', '1H14:1H11', '1H12]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":"2","transient_peak%type":"integer"},{"Metabolite":"Gln-4_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","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/i1H2,2H2/f/h6-8H/b7-4+","peak_description":"['[1H13', '1H14:C2]HResonance + [1H13', '1H14:1H11', '1H12]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":"3","transient_peak%type":"integer"},{"Metabolite":"Gln-4_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","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/i1H2,2H2/f/h6-8H/b7-4+","peak_description":"['[1H13', '1H14:C2]HResonance + [1H13', '1H14:1H11', '1H12]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":"4","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-a_5","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', 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'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":"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', 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'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-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":"NAD+-A1'_1","base_inchi":"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","isotopic_inchi":"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i16H,21+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1","peak_description":"[1H62:13C21]HResonance + [1H62:1H60]J3HH","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"NAD+-A1'_2","base_inchi":"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","isotopic_inchi":"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i16H,21+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1","peak_description":"[1H62:13C21]HResonance 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[1H62:1H60]J3HH","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"NAD+-N1'_1","base_inchi":"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","isotopic_inchi":"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i15H,20+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1","peak_description":"[1H61:13C20]HResonance + [1H61:1H59]J3HH","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"NAD+-N1'_2","base_inchi":"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","isotopic_inchi":"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i15H,20+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1","peak_description":"[1H61:13C20]HResonance + [1H61:1H59]J3HH","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1","transient_peak":"2","transient_peak%type":"integer"},{"Metabolite":"Nicotin-2_1","base_inchi":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","isotopic_inchi":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1/i8+1H","peak_description":"[1H25:13C8]HResonance","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","transient_peak":"1","transient_peak%type":"integer"},{"Metabolite":"Nicotin-6_1","base_inchi":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","isotopic_inchi":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1/i2H,6+1H","peak_description":"[1H22:13C6]HResonance + [1H22:1H16]J3HH","peak_pattern":"","proton_count":"1","representative_inchi":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","transient_peak":"1","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":"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-2?_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,4H/t1-,2+,3+,4+,5-,6-","peak_description":"[1H15:13C3]HResonance + [1H15:1H13]J3HH + [1H15:1H17]J3HH","peak_pattern":"","proton_count":"1","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"},{"Metabolite":"pyruvate-3_1","base_inchi":"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1","isotopic_inchi":"InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1/i1+1H3/fC3H3O3/q-1","peak_description":"['[1H7', '1H8', '1H9:13C1]HResonance']","peak_pattern":"","proton_count":"3","representative_inchi":"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1","transient_peak":"1","transient_peak%type":"integer"}]
}

}