{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002708","ANALYSIS_ID":"AN004390","VERSION":"1","CREATED_ON":"May 19, 2023, 1:15 pm"},

"PROJECT":{"PROJECT_TITLE":"Combining multi-omics and real-time optics to track diurnal transitions in the choroid plexus and CSF at molecular, spatial, and temporal resolution","PROJECT_SUMMARY":"The choroid plexus (ChP) comprises the blood-CSF barrier and regulates cerebrospinal fluid (CSF) composition. Details of ChP-CSF regulation throughout the day remain unknown, largely due to lack of tools. We developed a platform for analyzing diurnal variations in mouse ChP function. We demonstrate widespread diurnal regulation of ChP secretion and barrier function across hours during the circadian day and in response to feeding cues, resulting in changes in CSF composition. ChP metabolomics uncovered increased dark phase oxidation. Transthyretin (TTR), a thyroid hormone chaperone, exhibited strong diurnal regulation and CSF-TTR levels varied across the day in register with CSF thyroid hormone levels and ChP-TTR expression. Our data will serve as a resource for the community, enabling better understanding of circadian rhythms and ChP diurnal function and regulation.","INSTITUTE":"Boston Childrens Hospital","DEPARTMENT":"Pathology","LABORATORY":"Kanarek Lab","LAST_NAME":"Petrova","FIRST_NAME":"Boryana","ADDRESS":"330 Longwood Av","EMAIL":"boryana.petrova@childrens.harvard.edu","PHONE":"6173557433"},

"STUDY":{"STUDY_TITLE":"Levels of central carbon metabolites in choroid plexus as part of natural diurnal variation","STUDY_SUMMARY":"This study employs targeted LC-MS analysis of choroid plexus (ChP) tissue to assess relative changes in the levels of intermediates from the central carbon metabolism, with additional attention to mitochondrial energy precursors (ATP/ADP, NAD(P) and NAD(P)H) at two time points in the diurnal cycle. For this purpose, mice were kept in a circadian cabinet housing with 12-hour light cycle (7 a.m. on/ 7 p.m. off) and tissues were collected consistently at an a.m and a p.m time point (9 a.m. and 9 p.m). Two different ChP tissues were collected for analysis (LV - left ventricle and 4V - 4th ventricle). Also two separate extractions were performed: 80% MetOH based (MetOH study factor) and FB (MetOH with Na-ascorbate and Na-acetate additives, FB study factor). The two extractions are optimal for central carbon metabolites or NAD(P)/H respectively.","INSTITUTE":"Boston Childrens Hospital","DEPARTMENT":"Pathology","LABORATORY":"Kanarek Lab","LAST_NAME":"Petrova","FIRST_NAME":"Boryana","ADDRESS":"330 Longwood Av","EMAIL":"boryana.petrova@childrens.harvard.edu","PHONE":"6173557433"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"RF19",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF19"}
},
{
"Subject ID":"-",
"Sample ID":"RF20",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF20"}
},
{
"Subject ID":"-",
"Sample ID":"RF23",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF23"}
},
{
"Subject ID":"-",
"Sample ID":"RF24",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF24"}
},
{
"Subject ID":"-",
"Sample ID":"RF27",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF27"}
},
{
"Subject ID":"-",
"Sample ID":"RF28",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF28"}
},
{
"Subject ID":"-",
"Sample ID":"RF31",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF31"}
},
{
"Subject ID":"-",
"Sample ID":"RF32",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF32"}
},
{
"Subject ID":"-",
"Sample ID":"RF35",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF35"}
},
{
"Subject ID":"-",
"Sample ID":"RF36",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF36"}
},
{
"Subject ID":"-",
"Sample ID":"RF39",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF39"}
},
{
"Subject ID":"-",
"Sample ID":"RF40",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF40"}
},
{
"Subject ID":"-",
"Sample ID":"RF43",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF43"}
},
{
"Subject ID":"-",
"Sample ID":"RF44",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF44"}
},
{
"Subject ID":"-",
"Sample ID":"RF47",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF47"}
},
{
"Subject ID":"-",
"Sample ID":"RF48",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF48"}
},
{
"Subject ID":"-",
"Sample ID":"RF51",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF51"}
},
{
"Subject ID":"-",
"Sample ID":"RF52",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF52"}
},
{
"Subject ID":"-",
"Sample ID":"RF55",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF55"}
},
{
"Subject ID":"-",
"Sample ID":"RF56",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF56"}
},
{
"Subject ID":"-",
"Sample ID":"RF59",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF59"}
},
{
"Subject ID":"-",
"Sample ID":"RF60",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF60"}
},
{
"Subject ID":"-",
"Sample ID":"RF63",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF63"}
},
{
"Subject ID":"-",
"Sample ID":"RF64",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF64"}
},
{
"Subject ID":"-",
"Sample ID":"RF67",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF67"}
},
{
"Subject ID":"-",
"Sample ID":"RF68",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF68"}
},
{
"Subject ID":"-",
"Sample ID":"RF71",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF71"}
},
{
"Subject ID":"-",
"Sample ID":"RF72",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF72"}
},
{
"Subject ID":"-",
"Sample ID":"RF75",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF75"}
},
{
"Subject ID":"-",
"Sample ID":"RF76",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF76"}
},
{
"Subject ID":"-",
"Sample ID":"RF79",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF79_20210711082547"}
},
{
"Subject ID":"-",
"Sample ID":"RF80",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (MetOH extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF80_20210710222235"}
},
{
"Subject ID":"-",
"Sample ID":"RF81_A",
"Factors":{"Diurnal_Cycle":"pool MetOH 1x_A"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_a"}
},
{
"Subject ID":"-",
"Sample ID":"RF81_B",
"Factors":{"Diurnal_Cycle":"pool MetOH 1x_B"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_b"}
},
{
"Subject ID":"-",
"Sample ID":"RF81_C",
"Factors":{"Diurnal_Cycle":"pool MetOH 1x_C"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_c"}
},
{
"Subject ID":"-",
"Sample ID":"RF81_D",
"Factors":{"Diurnal_Cycle":"pool MetOH 1x_D"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_d"}
},
{
"Subject ID":"-",
"Sample ID":"RF81_E",
"Factors":{"Diurnal_Cycle":"pool MetOH 1x_E"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_e"}
},
{
"Subject ID":"-",
"Sample ID":"RF82",
"Factors":{"Diurnal_Cycle":"pool MetOH 03x"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF82_pool03x"}
},
{
"Subject ID":"-",
"Sample ID":"RF83_A",
"Factors":{"Diurnal_Cycle":"pool MetOH 01x_A"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF83_pool01x_a"}
},
{
"Subject ID":"-",
"Sample ID":"RF83_B",
"Factors":{"Diurnal_Cycle":"pool MetOH 01x_B"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF83_pool01x_b"}
},
{
"Subject ID":"-",
"Sample ID":"RF17",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF17"}
},
{
"Subject ID":"-",
"Sample ID":"RF18",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF18"}
},
{
"Subject ID":"-",
"Sample ID":"RF21",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF21"}
},
{
"Subject ID":"-",
"Sample ID":"RF22",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF22"}
},
{
"Subject ID":"-",
"Sample ID":"RF25",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF25"}
},
{
"Subject ID":"-",
"Sample ID":"RF26",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF26"}
},
{
"Subject ID":"-",
"Sample ID":"RF29",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF29"}
},
{
"Subject ID":"-",
"Sample ID":"RF30",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF30"}
},
{
"Subject ID":"-",
"Sample ID":"RF33",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF33"}
},
{
"Subject ID":"-",
"Sample ID":"RF34",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF34"}
},
{
"Subject ID":"-",
"Sample ID":"RF37",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF37"}
},
{
"Subject ID":"-",
"Sample ID":"RF38",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF38"}
},
{
"Subject ID":"-",
"Sample ID":"RF41",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF41"}
},
{
"Subject ID":"-",
"Sample ID":"RF42",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF42"}
},
{
"Subject ID":"-",
"Sample ID":"RF45",
"Factors":{"Diurnal_Cycle":"AM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF45"}
},
{
"Subject ID":"-",
"Sample ID":"RF46",
"Factors":{"Diurnal_Cycle":"AM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF46"}
},
{
"Subject ID":"-",
"Sample ID":"RF49",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF49"}
},
{
"Subject ID":"-",
"Sample ID":"RF50",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF50"}
},
{
"Subject ID":"-",
"Sample ID":"RF53",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF53"}
},
{
"Subject ID":"-",
"Sample ID":"RF54",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF54"}
},
{
"Subject ID":"-",
"Sample ID":"RF57",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF57"}
},
{
"Subject ID":"-",
"Sample ID":"RF58",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF58"}
},
{
"Subject ID":"-",
"Sample ID":"RF61",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF61"}
},
{
"Subject ID":"-",
"Sample ID":"RF62",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF62"}
},
{
"Subject ID":"-",
"Sample ID":"RF65",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF65"}
},
{
"Subject ID":"-",
"Sample ID":"RF66",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF66"}
},
{
"Subject ID":"-",
"Sample ID":"RF69",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF69"}
},
{
"Subject ID":"-",
"Sample ID":"RF70",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF70"}
},
{
"Subject ID":"-",
"Sample ID":"RF73",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF73"}
},
{
"Subject ID":"-",
"Sample ID":"RF74",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF74"}
},
{
"Subject ID":"-",
"Sample ID":"RF77",
"Factors":{"Diurnal_Cycle":"PM LV_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF77"}
},
{
"Subject ID":"-",
"Sample ID":"RF78",
"Factors":{"Diurnal_Cycle":"PM 4V_ChP (FB extraction)"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF78"}
},
{
"Subject ID":"-",
"Sample ID":"RF84_A",
"Factors":{"Diurnal_Cycle":"pool FB 1x_A"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_a"}
},
{
"Subject ID":"-",
"Sample ID":"RF84_B",
"Factors":{"Diurnal_Cycle":"pool FB 1x_B"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_b"}
},
{
"Subject ID":"-",
"Sample ID":"RF84_C",
"Factors":{"Diurnal_Cycle":"pool FB 1x"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_c"}
},
{
"Subject ID":"-",
"Sample ID":"RF84_D",
"Factors":{"Diurnal_Cycle":"pool FB 1x_C"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_d"}
},
{
"Subject ID":"-",
"Sample ID":"RF84",
"Factors":{"Diurnal_Cycle":"pool FB 1x_D"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_e"}
},
{
"Subject ID":"-",
"Sample ID":"RF85",
"Factors":{"Diurnal_Cycle":"pool FB 03x"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF85_pool03x"}
},
{
"Subject ID":"-",
"Sample ID":"RF86_A",
"Factors":{"Diurnal_Cycle":"pool FB 01x_A"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF86_pool01x_a"}
},
{
"Subject ID":"-",
"Sample ID":"RF86_B",
"Factors":{"Diurnal_Cycle":"pool FB 01x_B"},
"Additional sample data":{"RAW_FILE_NAME":"20210709_QEF1_HILIC_RyandChP_ampm_RF86_pool01x_b"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"All animal studies were performed under the protocol approved by the Institutional Animal Care and Use Committee (IACUC) of Boston Children’s Hospital (BCH). Mice (CD-1 males) kept in circadian cabinet housing with 12-hour light cycle (7 a.m. on/ 7 p.m. off) aged 8 weeks (N =16 at each time—9 a.m. and 9 p.m.), were decapitated and brain tissue was immediately dissected and frozen on dry ice. ChP were extracted by brief sonication in either 200µl 80% LC/MS-grade methanol extraction solvent or 200µl of ”FB” extraction solvent (80% LC/MS-grade methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC/MS water and supplemented with isotopically labeled internal standards (17 amino acids and isotopically labelled reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10). After centrifugation for 10 min at maximum speed on a benchtop centrifuge (Eppendorf) the cleared supernatant was dried using a nitrogen dryer and reconstituted in 20 µl water (supplemented with QReSS, Cambridge Isotope Laboratories, MSK-QRESS-KIT) by brief vortexing. Extracted metabolites were spun again and cleared supernatant was transferred to LC-MS micro vials. A small amount of each sample was pooled and serially diluted 3- and 10-fold to be used as quality controls throughout the run of each batch.","SAMPLE_TYPE":"Choroid Plexus"},

"TREATMENT":{"TREATMENT_SUMMARY":"Mice (CD-1 males) kept in circadian cabinet housing with 12-hour light cycle (7 a.m. on/ 7 p.m. off). Two tissues were examined (left ventricle choroid plexus and 4th ventricle choroid plexus). Two separate extractions were performed to capture a wider set of metabolites."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"ChP were extracted by brief sonication in either 200µl 80% LC/MS-grade methanol extraction solvent or 200µl of ”FB” extraction solvent (80% LC/MS-grade methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC/MS water and supplemented with isotopically labeled internal standards (17 amino acids and isotopically labelled reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10). After centrifugation for 10 min at maximum speed on a benchtop centrifuge (Eppendorf) the cleared supernatant was dried using a nitrogen dryer and reconstituted in 20 µl water (supplemented with QReSS, Cambridge Isotope Laboratories, MSK-QRESS-KIT) by brief vortexing. Extracted metabolites were spun again and cleared supernatant was transferred to LC-MS micro vials. A small amount of each sample was pooled and serially diluted 3- and 10-fold to be used as quality controls throughout the run of each batch."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) column (EMD Millipore) operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San Jose, CA).","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Vanquish™ Flex UHPLC","COLUMN_NAME":"Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um)","SOLVENT_A":"100% acetonitrile","SOLVENT_B":"100% water; 20 mM ammonium carbonate; 0.1% ammonium hydroxide","FLOW_GRADIENT":"linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B","FLOW_RATE":"0.150µl/min","COLUMN_TEMPERATURE":"25"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Kanarek Lab"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"MS data acquisition was performed using a QExactive benchtop orbitrap mass spectrometer equipped with an Ion Max source and a HESI II probe (Thermo Fisher Scientific, San Jose, CA) and was performed in positive and negative ionization mode in a range of m/z = 70–1000, with the resolution set at 70,000, the AGC target at 1x106, and the maximum injection time (Max IT) at 20 msec. A narrower scan in positive mode at m/z = 600-800 was used for more specific detection of thyroxine hormones, the resolution was set at 70,000, the AGC target was 5x105, and the max IT was 100 msec. For polar metabolites HESI conditions were: Sheath gas frow rate: 35; Aug gas flow rate: 8; Sweet gas flow rate: 1; Spray voltage: 3.5kV (pos), 2.8kV (neg); Capillary temperature: 320ºC; S-lens RF: 50; Aux gas heater temperature: 350 ºC."},

"MS_METABOLITE_DATA":{
"Units":"a.u.",

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m/z":"203.151","PubChem":"123831","KEGG":"C03626","HMDB":"HMDB0001539","Compound Formula":"C8H18N4O2"},{"Metabolite":"ATP","standard name":"ATP","retention time":"10.85","quantified m/z":"505.9885","PubChem":"5957","KEGG":"C00002","HMDB":"HMDB0000538","Compound Formula":"C10H16N5O13P3"},{"Metabolite":"beta-alanine","standard name":"beta-alanine","retention time":"9.45","quantified m/z":"90.055","PubChem":"239","KEGG":"C00099","HMDB":"HMDB0000056","Compound Formula":"C3H7NO2"},{"Metabolite":"betaine","standard name":"betaine","retention time":"5.94","quantified m/z":"118.0863","PubChem":"247","KEGG":"C00719","HMDB":"HMDB0000043","Compound Formula":"C5H11NO2"},{"Metabolite":"biotin","standard name":"biotin","retention time":"4.49","quantified m/z":"245.095","PubChem":"171548","KEGG":"C00120","HMDB":"HMDB0000030","Compound Formula":"C10H16N2O3S"},{"Metabolite":"Butyrylcarnitine","standard name":"Butyrylcarnitine","retention time":"3.54","quantified m/z":"232.1543","PubChem":"439829","KEGG":"C02862","HMDB":"HMDB0002013","Compound Formula":"C11H21NO4"},{"Metabolite":"C5 Carnitines","standard name":"C5 Carnitines","retention time":"3.26","quantified m/z":"246.17","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"C12H23NO4"},{"Metabolite":"cAMP_unc","standard name":"cAMP","retention time":"5.24","quantified m/z":"330.0598","PubChem":"6076","KEGG":"C00575","HMDB":"HMDB0000058","Compound Formula":"C10H12N5O6P"},{"Metabolite":"carnitine","standard name":"carnitine","retention time":"7.68","quantified m/z":"162.1125","PubChem":"10917","KEGG":"C00318","HMDB":"HMDB0000062","Compound Formula":"C7H15NO3"},{"Metabolite":"carnosine","standard name":"carnosine","retention time":"9.44","quantified m/z":"227.1139","PubChem":"439224","KEGG":"C00386","HMDB":"HMDB0000033","Compound Formula":"C9H14N4O3"},{"Metabolite":"CDP","standard name":"CDP","retention time":"11.84","quantified m/z":"402.0109","PubChem":"6132","KEGG":"C00112","HMDB":"HMDB0001546","Compound Formula":"C9H15N3O11P2"},{"Metabolite":"CDP-choline","standard name":"CDP-choline","retention time":"10.01","quantified m/z":"490.1173","PubChem":"13804","KEGG":"C00307","HMDB":"HMDB0001413","Compound Formula":"C14H27N4O11P2"},{"Metabolite":"choline","standard name":"choline","retention time":"9.04","quantified m/z":"104.107","PubChem":"305","KEGG":"C00114","HMDB":"HMDB0000097","Compound Formula":"C5H14NO"},{"Metabolite":"cis-aconitate","standard name":"cis-aconitate","retention time":"12.15","quantified m/z":"173.0092","PubChem":"643757","KEGG":"C00417","HMDB":"HMDB0000072","Compound Formula":"C6H6O6"},{"Metabolite":"citrate","standard name":"citrate","retention time":"12.2","quantified m/z":"191.0197","PubChem":"311","KEGG":"C00158","HMDB":"HMDB0000094","Compound Formula":"C6H8O7"},{"Metabolite":"citrulline","standard name":"citrulline","retention time":"9.73","quantified m/z":"176.103","PubChem":"9750","KEGG":"C00327","HMDB":"HMDB0000904","Compound Formula":"C6H13N3O3"},{"Metabolite":"CMP","standard name":"CMP","retention time":"10.6","quantified m/z":"322.0446","PubChem":"6131","KEGG":"C00055","HMDB":"HMDB0000095","Compound Formula":"C9H14N3O8P"},{"Metabolite":"CoA-Ellmans_unc","standard name":"CoA-Ellmans","retention time":"10","quantified m/z":"963.0866","PubChem":"","KEGG":"","HMDB":"","Compound Formula":""},{"Metabolite":"Coenzyme A","standard name":"Coenzyme A","retention time":"8.9","quantified m/z":"768.1225","PubChem":"87642","KEGG":"C00010","HMDB":"HMDB0001423","Compound Formula":"C21H36N7O16P3S"},{"Metabolite":"creatine","standard name":"creatine","retention time":"8.78","quantified m/z":"132.0768","PubChem":"586","KEGG":"C00300","HMDB":"HMDB0000064","Compound Formula":"C4H9N3O2"},{"Metabolite":"creatinine","standard name":"creatinine","retention time":"4.56","quantified m/z":"114.0662","PubChem":"588","KEGG":"C00791","HMDB":"HMDB0000562","Compound Formula":"C4H7N3O"},{"Metabolite":"CTP","standard name":"CTP","retention time":"13","quantified m/z":"481.9772","PubChem":"6176","KEGG":"C00063","HMDB":"HMDB0000082","Compound Formula":"C9H16N3O14P3"},{"Metabolite":"Cys_Ell","standard name":"Cys Ell","retention time":"8.2","quantified m/z":"316.9912","PubChem":"","KEGG":"","HMDB":"","Compound Formula":""},{"Metabolite":"Cys_Gly_Ell","standard name":"Cys Gly Ell","retention time":"9","quantified m/z":"374.0126","PubChem":"","KEGG":"","HMDB":"","Compound Formula":""},{"Metabolite":"cystathionine","standard name":"cystathionine","retention time":"10.91","quantified m/z":"223.0747","PubChem":"439258","KEGG":"C02291","HMDB":"HMDB0000099","Compound Formula":"C7H14N2O4S"},{"Metabolite":"cysteic_acid","standard name":"cysteic acid","retention time":"10.48","quantified m/z":"167.99722","PubChem":"25701","KEGG":"C00506","HMDB":"HMDB0002757","Compound 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m/z":"104.071","PubChem":"223130","KEGG":"C00334","HMDB":"HMDB0000112","Compound Formula":"C4H9NO2"},{"Metabolite":"gamma-glutamyl-alanine","standard name":"gamma-glutamyl-alanine","retention time":"9.53","quantified m/z":"219.098","PubChem":"","KEGG":"","HMDB":"HMDB0036301","Compound Formula":"C8H15N3O4"},{"Metabolite":"GAR","standard name":"GAR","retention time":"11.21","quantified m/z":"285.0493","PubChem":"5459918","KEGG":"C03838","HMDB":"HMDB0002022","Compound Formula":"C7H15N2O8P"},{"Metabolite":"GDP","standard name":"GDP","retention time":"12.4","quantified m/z":"442.017","PubChem":"8977","KEGG":"C00035","HMDB":"HMDB0001201","Compound Formula":"C10H15N5O11P2"},{"Metabolite":"glucose","standard name":"glucose","retention time":"9.04","quantified m/z":"179.0561","PubChem":"5793","KEGG":"C00221","HMDB":"HMDB0000122","Compound Formula":"C6H12O6"},{"Metabolite":"Glucose 6-phosphate","standard name":"Glucose 6-phosphate","retention time":"11.28","quantified m/z":"259.0224","PubChem":"5958","KEGG":"C00092","HMDB":"HMDB0001401","Compound Formula":"C6H13O9P"},{"Metabolite":"glutamate","standard name":"glutamate","retention time":"9.78","quantified m/z":"146.0459","PubChem":"33032","KEGG":"C00025","HMDB":"HMDB0000148","Compound Formula":"C5H9NO4"},{"Metabolite":"glutamate-13C5,15N","standard name":"glutamate-13C5,15N","retention time":"9.78","quantified m/z":"152.0597","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C5H9[15]NO4"},{"Metabolite":"glutamine","standard name":"glutamine","retention time":"9.15","quantified m/z":"147.0764","PubChem":"5961","KEGG":"C00064","HMDB":"HMDB0000641","Compound Formula":"C5H10N2O3"},{"Metabolite":"GSH","standard name":"glutathione","retention time":"9.59","quantified m/z":"308.0911","PubChem":"","KEGG":"","HMDB":"HMDB0000125","Compound Formula":"C10H17N3O6S"},{"Metabolite":"glyceraldehyde_3-phosphate","standard name":"glyceraldehyde 3-phosphate","retention time":"11.35","quantified m/z":"168.9908","PubChem":"729","KEGG":"C00118","HMDB":"HMDB0001112","Compound Formula":"C3H7O6P"},{"Metabolite":"glycerate","standard name":"glycerate","retention time":"7.46","quantified m/z":"105.0193","PubChem":"439194","KEGG":"C00258","HMDB":"HMDB0000139","Compound Formula":"C3H6O4"},{"Metabolite":"Glycerol 3-Phosphate","standard name":"Glycerol 3-Phosphate","retention time":"9.86","quantified m/z":"173.021","PubChem":"439162","KEGG":"C00093","HMDB":"HMDB0000126","Compound Formula":"C3H9O6P"},{"Metabolite":"Glycerophosphocholine","standard name":"Glycerophosphocholine","retention time":"8.75","quantified m/z":"258.1101","PubChem":"71920","KEGG":"C00670","HMDB":"HMDB0000086","Compound Formula":"C8H20NO6P"},{"Metabolite":"glycine","standard name":"glycine","retention time":"9.74","quantified m/z":"76.0393","PubChem":"750","KEGG":"C00037","HMDB":"HMDB0000123","Compound Formula":"C2H5NO2"},{"Metabolite":"glycine_13C2-15N","standard name":"glycine 13C2-15N","retention time":"9.7","quantified m/z":"79.043","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C2H5[15]NO2"},{"Metabolite":"GMP","standard name":"GMP","retention time":"11.21","quantified m/z":"362.0507","PubChem":"6804","KEGG":"C00144","HMDB":"HMDB0001397","Compound Formula":"C10H14N5O8P"},{"Metabolite":"GSH_13C2-15N-Ellmans","standard name":"GSH 13C2-15N-Ellmans","retention time":"10","quantified m/z":"506.058","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C2C15H21[15]N1N3O10S2"},{"Metabolite":"GSH_Ellmans","standard name":"GSH Ellmans","retention time":"10","quantified m/z":"503.0552","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"C17H21N4O10S2"},{"Metabolite":"GSH-13C2_15N","standard name":"GSH-13C2 15N","retention time":"9.6","quantified m/z":"509.08093","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C2C8H17[15]N1N2O6S"},{"Metabolite":"GSSG-13C4_15N2","standard name":"GSSG-13C4 15N2","retention time":"11.9","quantified m/z":"619.16673","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C4C16H32[15]N2N4O12S2"},{"Metabolite":"GTP","standard name":"GTP","retention time":"12.93","quantified m/z":"521.9834","PubChem":"6830","KEGG":"C00044","HMDB":"HMDB0001273","Compound Formula":"C10H16N5O14P3"},{"Metabolite":"guanidinoacetate","standard name":"guanidinoacetate","retention time":"9.6","quantified m/z":"118.0611","PubChem":"763","KEGG":"C00581","HMDB":"HMDB0000128","Compound Formula":"C3H7N3O2"},{"Metabolite":"guanine","standard name":"guanine","retention time":"6.9","quantified m/z":"152.0567","PubChem":"764","KEGG":"C00242","HMDB":"HMDB0000132","Compound Formula":"C5H5N5O"},{"Metabolite":"guanosine","standard name":"guanosine","retention time":"7.23","quantified m/z":"284.0989","PubChem":"6802","KEGG":"C00387","HMDB":"HMDB0000133","Compound Formula":"C10H13N5O5"},{"Metabolite":"HIAA","standard name":"HIAA","retention time":"8.44","quantified m/z":"192.06552","PubChem":"1826","KEGG":"C05635","HMDB":"HMDB0000763","Compound Formula":"C10H9NO3"},{"Metabolite":"histidine","standard name":"histidine","retention time":"8.94","quantified m/z":"156.0768","PubChem":"6274","KEGG":"C00135","HMDB":"HMDB0000177","Compound Formula":"C6H9N3O2"},{"Metabolite":"histidine-13C6-15N3","standard name":"histidine-13C6-15N3","retention time":"8.94","quantified m/z":"165.088","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C6H9[15]N3O2"},{"Metabolite":"homocitrulline","standard name":"homocitrulline","retention time":"9.4","quantified m/z":"190.119","PubChem":"65072","KEGG":"C02427","HMDB":"HMDB0000679","Compound Formula":"C7H15N3O3"},{"Metabolite":"homocysteic_acid","standard name":"homocysteic acid","retention time":"12.72","quantified m/z":"182.01287","PubChem":"177491","KEGG":"C16511","HMDB":"HMDB0002205","Compound Formula":"C4H9NO5S"},{"Metabolite":"homocysteine","standard name":"homocysteine","retention time":"7.45","quantified m/z":"136.0427","PubChem":"91552","KEGG":"C00155","HMDB":"HMDB0000742","Compound Formula":"C4H9NO2S"},{"Metabolite":"Homocysteine sulfinic acid","standard name":"Homocysteine sulfinic acid","retention time":"9.86","quantified m/z":"166.01795","PubChem":"161712","KEGG":"NA","HMDB":"HMDB0006462","Compound Formula":"C4H9NO4S"},{"Metabolite":"hydroxyproline_gammaALA","standard name":"hydroxyproline gammaALA","retention time":"8.9","quantified m/z":"130.05097","PubChem":"5810","KEGG":"C01157","HMDB":"HMDB0000725","Compound Formula":"C5H9NO3"},{"Metabolite":"hypotaurine","standard name":"hypotaurine","retention time":"9.12","quantified m/z":"110.027","PubChem":"107812","KEGG":"C00519","HMDB":"HMDB0000965","Compound Formula":"C2H7NO2S"},{"Metabolite":"hypoxanthine","standard name":"hypoxanthine","retention time":"5.19","quantified m/z":"137.0458","PubChem":"790","KEGG":"C00262","HMDB":"HMDB0000157","Compound Formula":"C5H4N4O"},{"Metabolite":"IMP","standard name":"IMP","retention 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time":"5.88","quantified m/z":"139.1191","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C6H13[15]NO2"},{"Metabolite":"Itaconic Acid","standard name":"Itaconic Acid","retention time":"10.1","quantified m/z":"129.0193","PubChem":"811","KEGG":"C00490","HMDB":"HMDB0002092","Compound Formula":"C5H6O4"},{"Metabolite":"Kynurenic Acid","standard name":"Kynurenic Acid","retention time":"3.2","quantified m/z":"190.0499","PubChem":"3845","KEGG":"C01717","HMDB":"HMDB0000715","Compound Formula":"C10H7NO3"},{"Metabolite":"kynurenine","standard name":"kynurenine","retention time":"5.26","quantified m/z":"209.0921","PubChem":"161166","KEGG":"C00328","HMDB":"HMDB0000684","Compound Formula":"C10H12N2O3"},{"Metabolite":"lactic_acid","standard name":"lactic acid","retention time":"5.46","quantified m/z":"89.0244","PubChem":"107689","KEGG":"C00186","HMDB":"HMDB0000190","Compound Formula":"C3H6O3"},{"Metabolite":"leucine","standard name":"leucine","retention time":"5.48","quantified m/z":"132.1019","PubChem":"6106","KEGG":"C00123","HMDB":"HMDB0000687","Compound Formula":"C6H13NO2"},{"Metabolite":"leucine-13C6-15N","standard name":"leucine-13C6-15N","retention time":"5.48","quantified m/z":"139.1191","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C6H13[15]NO2"},{"Metabolite":"lysine","standard name":"lysine","retention time":"13.89","quantified m/z":"147.1128","PubChem":"5962","KEGG":"C00047","HMDB":"HMDB0000182","Compound Formula":"C6H14N2O2"},{"Metabolite":"lysine-13C6-15N2","standard name":"lysine-13C6-15N2","retention time":"13.89","quantified m/z":"155.127","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C6H14[15]N2O2"},{"Metabolite":"malate","standard name":"malate","retention time":"10.81","quantified m/z":"133.0143","PubChem":"525","KEGG":"C03668","HMDB":"HMDB0000744","Compound Formula":"C4H6O5"},{"Metabolite":"malonyl-CoA","standard name":"malonyl-CoA","retention time":"10.77","quantified m/z":"854.12288","PubChem":"10663","KEGG":"C03188","HMDB":"HMDB0001175","Compound Formula":"C24H38N7O19P3S"},{"Metabolite":"mannose","standard name":"mannose","retention time":"8.4","quantified m/z":"179.056","PubChem":"18950","KEGG":"C00936","HMDB":"HMDB0000169","Compound Formula":"C6H12O6"},{"Metabolite":"methionine","standard name":"methionine","retention time":"6.12","quantified m/z":"150.0583","PubChem":"6137","KEGG":"C00073","HMDB":"HMDB0000696","Compound Formula":"C5H11NO2S"},{"Metabolite":"Methionine sulfoxide","standard name":"Methionine sulfoxide","retention time":"7.98","quantified m/z":"166.0531","PubChem":"158980","KEGG":"C02989","HMDB":"HMDB0002005","Compound Formula":"C5H11NO3S"},{"Metabolite":"methionine-13C5-15N","standard name":"methionine-13C5-15N","retention time":"6.1","quantified m/z":"156.0721","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C5H11[15]NO2S"},{"Metabolite":"methylthioadenosine","standard name":"methylthioadenosine","retention time":"2.72","quantified m/z":"298.0968","PubChem":"439176","KEGG":"C00170","HMDB":"HMDB0001173","Compound Formula":"C11H15N5O3S"},{"Metabolite":"myo-inositol","standard name":"myo-inositol","retention time":"10.8","quantified m/z":"179.056","PubChem":"","KEGG":"C00137","HMDB":"HMDB0000211","Compound Formula":"C6H12O6"},{"Metabolite":"N-acetylcysteine","standard name":"N-acetylcysteine","retention time":"4.3","quantified m/z":"162.0231","PubChem":"12035","KEGG":"C06809","HMDB":"HMDB0001890","Compound Formula":"C5H9NO3S"},{"Metabolite":"N-acetylglutamate","standard name":"N-acetylglutamate","retention time":"9.93","quantified m/z":"190.071","PubChem":"","KEGG":"","HMDB":"HMDB0001138","Compound Formula":"C7H11NO5"},{"Metabolite":"N-acetylglutamine","standard name":"N-acetylglutamine","retention time":"6.29","quantified m/z":"189.087","PubChem":"182230","KEGG":"NA","HMDB":"HMDB0006029","Compound Formula":"C7H12N2O4"},{"Metabolite":"N-acetyllysine","standard 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m/z":"124.039","PubChem":"1018","KEGG":"C10164","HMDB":"HMDB0002243","Compound Formula":"C6H4NO2"},{"Metabolite":"Pipecolate","standard name":"Pipecolate","retention time":"6.8","quantified m/z":"130.0863","PubChem":"849","KEGG":"C00408","HMDB":"HMDB0000070","Compound Formula":"C6H11NO2"},{"Metabolite":"proline","standard name":"proline","retention time":"7.23","quantified m/z":"116.0706","PubChem":"145742","KEGG":"C00148","HMDB":"HMDB0000162","Compound Formula":"C5H9NO2"},{"Metabolite":"proline-13C5-15N","standard name":"proline-13C5-15N","retention time":"7.28","quantified m/z":"122.0844","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C5H9[15]NO2"},{"Metabolite":"propionylcarnitine","standard name":"propionylcarnitine","retention time":"4.74","quantified m/z":"218.1387","PubChem":"107738","KEGG":"C03017","HMDB":"HMDB0000824","Compound Formula":"C10H19NO4"},{"Metabolite":"PRPP_unc","standard name":"PRPP","retention time":"13.21","quantified m/z":"388.9445","PubChem":"7339","KEGG":"C00119","HMDB":"HMDB0000280","Compound Formula":"C5H13O14P3"},{"Metabolite":"pseudouridine_unc","standard name":"pseudouridine","retention time":"6.91","quantified m/z":"243.0623","PubChem":"15047","KEGG":"C02067","HMDB":"HMDB0000767","Compound Formula":"C9H12N2O6"},{"Metabolite":"Pyridoxal","standard name":"Pyridoxal","retention time":"3.76","quantified m/z":"168.065","PubChem":"1050","KEGG":"C00250","HMDB":"HMDB0001545","Compound Formula":"C8H9NO3"},{"Metabolite":"Pyridoxine","standard name":"Pyridoxine","retention time":"3.64","quantified m/z":"170.081","PubChem":"1054","KEGG":"C00314","HMDB":"HMDB0000239","Compound Formula":"C8H11NO3"},{"Metabolite":"pyruvate","standard name":"pyruvate","retention time":"4.3","quantified m/z":"87.0088","PubChem":"1060","KEGG":"C00022","HMDB":"HMDB0000243","Compound Formula":"C3H4O3"},{"Metabolite":"quinolinic_acid","standard name":"quinolinic acid","retention time":"10.38","quantified m/z":"166.01458","PubChem":"1066","KEGG":"C03722","HMDB":"HMDB0000232","Compound Formula":"C7H5NO4"},{"Metabolite":"Riboflavin","standard name":"Riboflavin","retention time":"3.49","quantified m/z":"377.116","PubChem":"493570","KEGG":"C00255","HMDB":"HMDB0000244","Compound Formula":"C17H20N4O6"},{"Metabolite":"Ribose 1-phosphate_unc","standard name":"Ribose 1-phosphate","retention time":"10.37","quantified m/z":"229.0119","PubChem":"439236","KEGG":"C00620","HMDB":"HMDB0001489","Compound Formula":"C5H11O8P"},{"Metabolite":"Ribose_Ribulose 5-phosphate_3Me-Lys","standard name":"Ribose/Ribulose 5-phosphate/3Me-Lys","retention time":"10.54","quantified m/z":"229.0119","PubChem":"440101","KEGG":"C00117","HMDB":"HMDB0001548","Compound Formula":"C5H11O8P"},{"Metabolite":"S-Adenosyl-L-Homocysteine","standard name":"S-Adenosyl-L-Homocysteine","retention time":"7.8","quantified m/z":"385.1289","PubChem":"439155","KEGG":"C00021","HMDB":"HMDB0000939","Compound 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m/z":"289.033","PubChem":"92042786","KEGG":"C05382","HMDB":"HMDB0001068","Compound Formula":"C7H15O10P"},{"Metabolite":"serine","standard name":"serine","retention time":"9.59","quantified m/z":"106.0499","PubChem":"5951","KEGG":"C00065","HMDB":"HMDB0000187","Compound Formula":"C3H7NO3"},{"Metabolite":"serine-13C3-15N","standard name":"serine-13C3-15N","retention time":"9.59","quantified m/z":"110.057","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C3H7[15]NO3"},{"Metabolite":"serotonin","standard name":"serotonin","retention time":"14.04","quantified m/z":"177.10224","PubChem":"5202","KEGG":"C00780","HMDB":"HMDB0000259","Compound Formula":"C10H12N2O"},{"Metabolite":"sorbitol","standard name":"sorbitol","retention time":"8.2","quantified m/z":"181.0718","PubChem":"5780","KEGG":"C00794","HMDB":"HMDB0000247","Compound Formula":"C6H14O6"},{"Metabolite":"succinate","standard name":"succinate","retention time":"10.19","quantified m/z":"117.0193","PubChem":"1110","KEGG":"C00042","HMDB":"HMDB0000254","Compound Formula":"C4H6O4"},{"Metabolite":"succinyl-CoA","standard name":"succinyl-CoA","retention time":"10.34","quantified m/z":"868.1385","PubChem":"439161","KEGG":"C00091","HMDB":"HMDB0001022","Compound Formula":"C7H13NO3S"},{"Metabolite":"taurine","standard name":"taurine","retention time":"9.26","quantified m/z":"124.0074","PubChem":"1123","KEGG":"C00245","HMDB":"HMDB0000251","Compound Formula":"C2H7NO3S"},{"Metabolite":"thiamine","standard name":"thiamine","retention time":"6.64","quantified m/z":"263.0972","PubChem":"1130","KEGG":"C00378","HMDB":"HMDB0000235","Compound Formula":"C12H16N4OS"},{"Metabolite":"threonine","standard name":"threonine","retention time":"8.61","quantified m/z":"120.0655","PubChem":"6288","KEGG":"C00188","HMDB":"HMDB0000167","Compound Formula":"C4H9NO3"},{"Metabolite":"threonine-13C4-15N","standard name":"threonine-13C4-15N","retention time":"8.61","quantified 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m/z":"182.0812","PubChem":"6057","KEGG":"C00082","HMDB":"HMDB0000158","Compound Formula":"C9H11NO3"},{"Metabolite":"tyrosine-13C9-15N","standard name":"tyrosine-13C9-15N","retention time":"7.58","quantified m/z":"192.1084","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"[13]C9H11[15]NO3"},{"Metabolite":"UDP","standard name":"UDP","retention time":"11.09","quantified m/z":"402.99492","PubChem":"6031","KEGG":"C00015","HMDB":"HMDB0000295","Compound Formula":"C9H14N2O12P2"},{"Metabolite":"UDP-GlcNAc","standard name":"UDP-GlcNAc","retention time":"10.1","quantified m/z":"608.0888","PubChem":"445675","KEGG":"C00043","HMDB":"HMDB0000290","Compound Formula":"C17H27N3O17P2"},{"Metabolite":"UDP-hexose","standard name":"UDP-hexose","retention time":"11.08","quantified m/z":"565.0478","PubChem":"","KEGG":"","HMDB":"","Compound Formula":"C15H24N2O17P2"},{"Metabolite":"UMP","standard name":"UMP","retention time":"10.15","quantified 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}

}