{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002772","ANALYSIS_ID":"AN004512","VERSION":"1","CREATED_ON":"July 7, 2023, 6:39 am"},

"PROJECT":{"PROJECT_TITLE":"Day-night fluctuations in choroid plexus transcriptomics and CSF metabolomics","PROJECT_TYPE":"LC-MS quantitative","PROJECT_SUMMARY":"Analysis of metabolites within CSF of male Sprague-Dawley rats 8 hours after light on (ZT8) and 8 hours after light off (ZT20)","INSTITUTE":"University of Copenhagen","DEPARTMENT":"Department of Neuroscience","LABORATORY":"MacAulay Group","LAST_NAME":"Edelbo","FIRST_NAME":"Beatriche","ADDRESS":"Blegdamsvej 3B, building 24.6","EMAIL":"beatriche.henriksen@sund.ku.dk","PHONE":"27697585","FUNDING_SOURCE":"Lundbeck Foundation (ascending investigator grant, R313-2019-735, and R276-2018-403 to Nanna MacAulay )","PUBLICATIONS":"Day-night fluctuations in choroid plexus transcriptomics and cerebrospinal fluid metabolomics","CONTRIBUTORS":"Beatriche L. Edelbo, Søren N. Andreassen, Annette B. Steffensen, Nanna MacAulay"},

"STUDY":{"STUDY_TITLE":"Day-night fluctuations in Cerebrospinal fluid metabolomics","STUDY_TYPE":"Circadian (Naïve animals)","STUDY_SUMMARY":"This study was designed to investigate whether the molecular drivers underlying the diurnal fluctuation of CSF secretion rate could be found in either the choroid plexus tissue itself and/or in the CSF surrounding it. Male Sprague-Dawley rats, kept in light-controlled 12:12 conditions, presented with diurnally modulated CSF metabolite composition. This change was accompanied with differential expression of 2778 genes within the choroid plexus, with several plasma membrane transporters and CLOCK-associated genes diurnally modulated.","INSTITUTE":"University of Copenhagen","DEPARTMENT":"Department of Neuroscience","LABORATORY":"MacAulay Group","LAST_NAME":"Edelbo","FIRST_NAME":"Beatriche","ADDRESS":"Blegdamsvej 3B","EMAIL":"beatriche.henriksen@sund.ku.dk","PHONE":"+4527697585","NUM_GROUPS":"2","TOTAL_SUBJECTS":"25","NUM_MALES":"25","STUDY_COMMENTS":"2 night animals were excluded due to comments regarding sampling/behavior (N4 and N11)","PUBLICATIONS":"Day-night fluctuations in choroid plexus transcriptomics and cerebrospinal fluid metabolomics"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Rattus norvegicus","TAXONOMY_ID":"10116","AGE_OR_AGE_RANGE":"9 weeks","WEIGHT_OR_WEIGHT_RANGE":"380-430","GENDER":"Male","ANIMAL_ANIMAL_SUPPLIER":"Janvier","ANIMAL_HOUSING":"Grouped","ANIMAL_LIGHT_CYCLE":"12:12 (normal phase)","ANIMAL_FEED":"Ad libitum normal diet","ANIMAL_WATER":"Ad libitum","SPECIES_GROUP":"Sprague-Dawley"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"?N1",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-034-CS36967.raw","RAW_FILE_NAME":"220317-NEG-034-CS36967.mzML","RAW_FILE_NAME":"220317-POS-034-CS36967.raw","RAW_FILE_NAME":"220317-POS-034-CS36967.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"?N2",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-024-CS36968.raw","RAW_FILE_NAME":"220317-NEG-024-CS36968.mzML","RAW_FILE_NAME":"220317-POS-024-CS36968.raw","RAW_FILE_NAME":"220317-POS-024-CS36968.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"?N3",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-020-CS36970.raw","RAW_FILE_NAME":"220317-NEG-020-CS36970.mzML","RAW_FILE_NAME":"220317-POS-020-CS36970.raw","RAW_FILE_NAME":"220317-POS-020-CS36970.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"?N4",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-036-CS36971.raw","RAW_FILE_NAME":"220317-NEG-036-CS36971.mzML","RAW_FILE_NAME":"220317-POS-036-CS36971.raw","RAW_FILE_NAME":"220317-POS-036-CS36971.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"QC1",
"Factors":{"Sample_type":"Pooled samples - quality control"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-007-QC1.raw","RAW_FILE_NAME":"220317-NEG-007-QC1.mzML","RAW_FILE_NAME":"220317-POS-007-QC1.raw","RAW_FILE_NAME":"220317-POS-007-QC1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"QC2",
"Factors":{"Sample_type":"Pooled samples - quality control"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-015-QC2.raw","RAW_FILE_NAME":"220317-NEG-015-QC2.mzML","RAW_FILE_NAME":"220317-POS-015-QC2.raw","RAW_FILE_NAME":"220317-POS-015-QC2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"QC3",
"Factors":{"Sample_type":"Pooled samples - quality control"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-022-QC3.raw","RAW_FILE_NAME":"220317-NEG-022-QC3.mzML","RAW_FILE_NAME":"220317-POS-022-QC3.raw","RAW_FILE_NAME":"220317-POS-022-QC3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"QC4",
"Factors":{"Sample_type":"Pooled samples - quality control"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-029-QC4.raw","RAW_FILE_NAME":"220317-NEG-029-QC4.mzML","RAW_FILE_NAME":"220317-POS-029-QC4.raw","RAW_FILE_NAME":"220317-POS-029-QC4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"QC5",
"Factors":{"Sample_type":"Pooled samples - quality control"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-037-QC5.raw","RAW_FILE_NAME":"220317-NEG-037-QC5.mzML","RAW_FILE_NAME":"220317-POS-037-QC5.raw","RAW_FILE_NAME":"220317-POS-037-QC5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"QC6",
"Factors":{"Sample_type":"Pooled samples - quality control"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-043-QC6.raw","RAW_FILE_NAME":"220317-NEG-043-QC6.mzML","RAW_FILE_NAME":"220317-POS-043-QC6.raw","RAW_FILE_NAME":"220317-POS-043-QC6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"QC",
"Factors":{"Sample_type":"Pooled samples - quality control"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-006-QC-first.raw","RAW_FILE_NAME":"220317-NEG-006-QC-first.mzML","RAW_FILE_NAME":"220317-POS-006-QC-first.raw","RAW_FILE_NAME":"220317-POS-006-QC-first.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D1",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-014-CS36964.raw","RAW_FILE_NAME":"220317-NEG-014-CS36964.mzML","RAW_FILE_NAME":"220317-POS-014-CS36964.raw","RAW_FILE_NAME":"220317-POS-014-CS36964.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D10",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-025-CS36987.raw","RAW_FILE_NAME":"220317-NEG-025-CS36987.mzML","RAW_FILE_NAME":"220317-POS-025-CS36987.raw","RAW_FILE_NAME":"220317-POS-025-CS36987.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D11",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-026-CS36988.raw","RAW_FILE_NAME":"220317-NEG-026-CS36988.mzML","RAW_FILE_NAME":"220317-POS-026-CS36988.raw","RAW_FILE_NAME":"220317-POS-026-CS36988.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D2",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-031-CS36965.raw","RAW_FILE_NAME":"220317-NEG-031-CS36965.mzML","RAW_FILE_NAME":"220317-POS-031-CS36965.raw","RAW_FILE_NAME":"220317-POS-031-CS36965.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D3",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-023-CS36966.raw","RAW_FILE_NAME":"220317-NEG-023-CS36966.mzML","RAW_FILE_NAME":"220317-POS-023-CS36966.raw","RAW_FILE_NAME":"220317-POS-023-CS36966.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D4",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-018-CS36969.raw","RAW_FILE_NAME":"220317-NEG-018-CS36969.mzML","RAW_FILE_NAME":"220317-POS-018-CS36969.raw","RAW_FILE_NAME":"220317-POS-018-CS36969.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D5",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-009-CS36972.raw","RAW_FILE_NAME":"220317-NEG-009-CS36972.mzML","RAW_FILE_NAME":"220317-POS-009-CS36972.raw","RAW_FILE_NAME":"220317-POS-009-CS36972.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D6",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-010-CS36973.raw","RAW_FILE_NAME":"220317-NEG-010-CS36973.mzML","RAW_FILE_NAME":"220317-POS-010-CS36973.raw","RAW_FILE_NAME":"220317-POS-010-CS36973.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D7",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-013-CS36974.raw","RAW_FILE_NAME":"220317-NEG-013-CS36974.mzML","RAW_FILE_NAME":"220317-POS-013-CS36974.raw","RAW_FILE_NAME":"220317-POS-013-CS36974.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D8",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-027-CS36975.raw","RAW_FILE_NAME":"220317-NEG-027-CS36975.mzML","RAW_FILE_NAME":"220317-POS-027-CS36975.raw","RAW_FILE_NAME":"220317-POS-027-CS36975.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"D9",
"Factors":{"Sample_type":"Light phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-017-CS36978.raw","RAW_FILE_NAME":"220317-NEG-017-CS36978.mzML","RAW_FILE_NAME":"220317-POS-017-CS36978.raw","RAW_FILE_NAME":"220317-POS-017-CS36978.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N1",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-028-CS36976.raw","RAW_FILE_NAME":"220317-NEG-028-CS36976.mzML","RAW_FILE_NAME":"220317-POS-028-CS36976.raw","RAW_FILE_NAME":"220317-POS-028-CS36976.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N10",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-021-CS36986.raw","RAW_FILE_NAME":"220317-NEG-021-CS36986.mzML","RAW_FILE_NAME":"220317-POS-021-CS36986.raw","RAW_FILE_NAME":"220317-POS-021-CS36986.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N2",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-035-CS36977.raw","RAW_FILE_NAME":"220317-NEG-035-CS36977.mzML","RAW_FILE_NAME":"220317-POS-035-CS36977.raw","RAW_FILE_NAME":"220317-POS-035-CS36977.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N3",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-033-CS36979.raw","RAW_FILE_NAME":"220317-NEG-033-CS36979.mzML","RAW_FILE_NAME":"220317-POS-033-CS36979.raw","RAW_FILE_NAME":"220317-POS-033-CS36979.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N4",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-016-CS36980.raw","RAW_FILE_NAME":"220317-NEG-016-CS36980.mzML","RAW_FILE_NAME":"220317-POS-016-CS36980.raw","RAW_FILE_NAME":"220317-POS-016-CS36980.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N5",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-032-CS36981.raw","RAW_FILE_NAME":"220317-NEG-032-CS36981.mzML","RAW_FILE_NAME":"220317-POS-032-CS36981.raw","RAW_FILE_NAME":"220317-POS-032-CS36981.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N6",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-011-CS36982.raw","RAW_FILE_NAME":"220317-NEG-011-CS36982.mzML","RAW_FILE_NAME":"220317-POS-011-CS36982.raw","RAW_FILE_NAME":"220317-POS-011-CS36982.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N7",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-030-CS36983.raw","RAW_FILE_NAME":"220317-NEG-030-CS36983.mzML","RAW_FILE_NAME":"220317-POS-030-CS36983.raw","RAW_FILE_NAME":"220317-POS-030-CS36983.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N8",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-019-CS36984.raw","RAW_FILE_NAME":"220317-NEG-019-CS36984.mzML","RAW_FILE_NAME":"220317-POS-019-CS36984.raw","RAW_FILE_NAME":"220317-POS-019-CS36984.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N9",
"Factors":{"Sample_type":"Dark phase sample"},
"Additional sample data":{"RAW_FILE_NAME":"220317-NEG-012-CS36985.raw","RAW_FILE_NAME":"220317-NEG-012-CS36985.mzML","RAW_FILE_NAME":"220317-POS-012-CS36985.raw","RAW_FILE_NAME":"220317-POS-012-CS36985.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"CSF was collected during natural light or dark phase (2 AM/PM) via cisterna magna punctur, spun down 10 minutes then put on dry ice until storage at -80C.","COLLECTION_PROTOCOL_FILENAME":"methods.txt","SAMPLE_TYPE":"Cerebrospinal fluid","STORAGE_CONDITIONS":"-80℃","COLLECTION_VIALS":"Eppendorf tube","STORAGE_VIALS":"Microtube, 72-730-006, Sarstedt AG & Co","COLLECTION_TUBE_TEMP":"4"},

"TREATMENT":{"TREATMENT_SUMMARY":"No treatment, natural light and dark phase, anesthesia during sampling 6 mg/ml xylazine + 60 mg/ml ketamine. Animals was housed at light-controlled facility a minimum of 1½ weeks prior to experimentation."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"No sample prep was done after freezing."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"HILIC and Reverse-phase was performed by MS-Omics (Denmark). Data recieved includ raw spectrometry files and combined data from the negative and positive mode (supplied in data section)","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)","SOLVENT_A":"100% water; 10 mM ammonium formate; 0.1% formic acid (pH 3.1)","SOLVENT_B":"100% methanol; 10 mM ammonium formate; 0.1% formic acid","FLOW_GRADIENT":"-","FLOW_RATE":"300 uL/minute","COLUMN_TEMPERATURE":"30","CHROMATOGRAPHY_COMMENTS":"For Reverse phase column was Water acquity HSS T3 (2.1x150 mm, 1.7 um) coupled with a high-resolution quadrupole-orbitrap mass spectrometer"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"MS-Omics (Vedbaek, Denmark)"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF MS","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"iterative data-dependent acquisition, run to Data was processed using Compound Discoverer 3.2 (ThermoFisher Scientific) and Skyline."},

"MS_METABOLITE_DATA":{
"Units":"Peak area",

"Data":[{"Metabolite":"1-Methyl 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#":"SL00210","Annotation level":"1","HMDB_ID":"HMDB0014581","InChI":""},{"Metabolite":"Arginine","Compound #":"SL00047","Annotation level":"1","HMDB_ID":"HMDB0000517","InChI":""},{"Metabolite":"Betaine","Compound #":"SL00217","Annotation level":"1","HMDB_ID":"HMDB0000043","InChI":""},{"Metabolite":"Carnitine","Compound #":"SL00221","Annotation level":"1","HMDB_ID":"HMDB0000062","InChI":""},{"Metabolite":"Choline","Compound #":"X00026","Annotation level":"1","HMDB_ID":"HMDB0000097","InChI":""},{"Metabolite":"Citrulline","Compound #":"SL00058","Annotation level":"1","HMDB_ID":"HMDB0000904","InChI":""},{"Metabolite":"Glutamic acid","Compound #":"X00061","Annotation level":"1","HMDB_ID":"HMDB0000148","InChI":"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)"},{"Metabolite":"Histidine","Compound #":"SL00253","Annotation level":"1","HMDB_ID":"HMDB0000177","InChI":""},{"Metabolite":"Homoarginine","Compound #":"SL00088","Annotation level":"1","HMDB_ID":"HMDB0000670","InChI":""},{"Metabolite":"Homoserine","Compound #":"SL00090","Annotation level":"1","HMDB_ID":"HMDB0000719","InChI":""},{"Metabolite":"Hypoxanthine","Compound #":"SL00092","Annotation level":"1","HMDB_ID":"HMDB0000157","InChI":""},{"Metabolite":"Nicotine amide","Compound #":"SL00286","Annotation level":"1","HMDB_ID":"HMDB0001406","InChI":""},{"Metabolite":"Phenylalanine","Compound #":"SL00125","Annotation level":"1","HMDB_ID":"HMDB0000159","InChI":""},{"Metabolite":"Phosphocholine","Compound #":"SL00292","Annotation level":"1","HMDB_ID":"HMDB0001565","InChI":""},{"Metabolite":"Proline","Compound #":"SL00296","Annotation level":"1","HMDB_ID":"HMDB0000162","InChI":""},{"Metabolite":"Pyridoxal","Compound #":"X00009","Annotation level":"1","HMDB_ID":"HMDB0001545","InChI":"InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3"},{"Metabolite":"Pyroglutamic acid","Compound #":"SL00297","Annotation level":"1","HMDB_ID":"HMDB0000267","InChI":""},{"Metabolite":"Thiamine","Compound #":"SL00311","Annotation level":"1","HMDB_ID":"HMDB0000235","InChI":""},{"Metabolite":"Tyrosine","Compound #":"X00139","Annotation level":"1","HMDB_ID":"HMDB0000158","InChI":"InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"},{"Metabolite":"(+/-)-Propranolol HCL/8-Aminooctanoic acid","Compound #":"SL00002","Annotation level":"2a","HMDB_ID":"","InChI":""},{"Metabolite":"2-(hydroxymethyl)butanoic/2-Ethylhydracrylic acid","Compound #":"SL00008","Annotation level":"2a","HMDB_ID":"HMDB0000396","InChI":""},{"Metabolite":"2/3-Hydroxybutyric acid","Compound #":"X00748","Annotation level":"2a","HMDB_ID":"HMDB0000008","InChI":"InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)"},{"Metabolite":"2′-Deoxycytidine","Compound #":"X00922","Annotation level":"2a","HMDB_ID":"HMDB0000014","InChI":"InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1"},{"Metabolite":"2-Aminoadipic acid","Compound #":"SL00169","Annotation level":"2a","HMDB_ID":"HMDB0000510","InChI":""},{"Metabolite":"2'-Deoxyuridine","Compound #":"SL00007","Annotation level":"2a","HMDB_ID":"HMDB0000012","InChI":""},{"Metabolite":"2-Methylbutyrylglycine","Compound #":"SL00013","Annotation level":"2a","HMDB_ID":"HMDB0000339","InChI":""},{"Metabolite":"2-Methylmalonic acid","Compound #":"SL00014","Annotation level":"2a","HMDB_ID":"HMDB0000202","InChI":""},{"Metabolite":"2-Oxoglutaric acid","Compound #":"SL00015","Annotation level":"2a","HMDB_ID":"HMDB0000208","InChI":""},{"Metabolite":"3-(3/4-Hydroxyphenyl)propionic/3-Phenyllactic/Tropic acid/Acetovanillone/Mevalonolactone","Compound #":"SL00016","Annotation level":"2a","HMDB_ID":"","InChI":""},{"Metabolite":"3-Hydroxy-2-methyl-4-pyrone","Compound #":"SL00018","Annotation level":"2a","HMDB_ID":"HMDB0030776","InChI":""},{"Metabolite":"3-Methoxy-4-Hydroxyphenylglycol sulfate","Compound #":"SL00022","Annotation level":"2a","HMDB_ID":"","InChI":"HMDB0003332"},{"Metabolite":"3-Methyl-2-oxovaleric acid","Compound #":"SL00023","Annotation level":"2a","HMDB_ID":"HMDB0000491","InChI":""},{"Metabolite":"4-Guanidinobutyric acid","Compound #":"X00931","Annotation level":"2a","HMDB_ID":"HMDB0003464","InChI":"InChI=1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)"},{"Metabolite":"4-Hydroxyproline","Compound #":"SL00193","Annotation level":"2a","HMDB_ID":"HMDB0000725","InChI":""},{"Metabolite":"4-Methyl-2-oxovaleric acid","Compound #":"X00592","Annotation level":"2a","HMDB_ID":"HMDB0000695","InChI":"InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3"},{"Metabolite":"5-Methoxytryptophan","Compound #":"SL00198","Annotation level":"2a","HMDB_ID":"HMDB0002339","InChI":""},{"Metabolite":"5-Methylcytosine","Compound #":"SL00199","Annotation level":"2a","HMDB_ID":"HMDB0002894","InChI":""},{"Metabolite":"5-Methyltetrahydrofolate","Compound #":"SL00200","Annotation level":"2a","HMDB_ID":"","InChI":"HMDB0001396"},{"Metabolite":"5-Methyluridine","Compound #":"SL00035","Annotation level":"2a","HMDB_ID":"HMDB0000884","InChI":""},{"Metabolite":"Acetylcholine","Compound #":"X01208","Annotation level":"2a","HMDB_ID":"HMDB0000895","InChI":"InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3"},{"Metabolite":"Acetylhistidine","Compound #":"SL00203","Annotation level":"2a","HMDB_ID":"HMDB0032055","InChI":""},{"Metabolite":"AICAR-MP","Compound #":"SL00207","Annotation level":"2a","HMDB_ID":"HMDB0062179","InChI":""},{"Metabolite":"Alanine","Compound #":"SL00208","Annotation level":"2a","HMDB_ID":"HMDB0000161","InChI":""},{"Metabolite":"Allantoin","Compound #":"SL00041","Annotation level":"2a","HMDB_ID":"HMDB0000462","InChI":""},{"Metabolite":"Anserine","Compound #":"SL00043","Annotation level":"2a","HMDB_ID":"HMDB0000194","InChI":""},{"Metabolite":"Argininosuccinic acid","Compound #":"SL00048","Annotation level":"2a","HMDB_ID":"HMDB0000052","InChI":""},{"Metabolite":"Ascorbic acid","Compound #":"SL00214","Annotation level":"2a","HMDB_ID":"HMDB0000044","InChI":""},{"Metabolite":"Asparagine","Compound #":"SL00050","Annotation level":"2a","HMDB_ID":"HMDB0000168","InChI":""},{"Metabolite":"Carnosine","Compound #":"SL00052","Annotation level":"2a","HMDB_ID":"HMDB0000033","InChI":""},{"Metabolite":"cis-Aconitic acid","Compound #":"X00677","Annotation level":"2a","HMDB_ID":"HMDB0000072","InChI":"InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+"},{"Metabolite":"Citric acid","Compound #":"SL00057","Annotation level":"2a","HMDB_ID":"HMDB0000094","InChI":""},{"Metabolite":"Creatine","Compound #":"SL00059","Annotation level":"2a","HMDB_ID":"HMDB0000064","InChI":""},{"Metabolite":"Creatinine","Compound #":"SL00228","Annotation level":"2a","HMDB_ID":"HMDB0000562","InChI":""},{"Metabolite":"Cystine","Compound #":"X00455","Annotation level":"2a","HMDB_ID":"HMDB0000192","InChI":"InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1"},{"Metabolite":"Cytidine","Compound #":"SL00061","Annotation level":"2a","HMDB_ID":"HMDB0000089","InChI":""},{"Metabolite":"Cytosine","Compound #":"SL00230","Annotation level":"2a","HMDB_ID":"HMDB0000630","InChI":""},{"Metabolite":"Diaminopimelic acid","Compound #":"SL00063","Annotation level":"2a","HMDB_ID":"HMDB0001370","InChI":""},{"Metabolite":"Dopamine","Compound #":"SL00233","Annotation level":"2a","HMDB_ID":"HMDB0000073","InChI":""},{"Metabolite":"Galactonic acid","Compound #":"SL00070","Annotation level":"2a","HMDB_ID":"HMDB0000565","InChI":""},{"Metabolite":"Galactosamine/Glucosamine","Compound #":"SL00238","Annotation level":"2a","HMDB_ID":"","InChI":""},{"Metabolite":"Glucuronic acid","Compound #":"SL00073","Annotation level":"2a","HMDB_ID":"HMDB0000127","InChI":""},{"Metabolite":"Glutamine","Compound #":"X00034","Annotation level":"2a","HMDB_ID":"HMDB0000641","InChI":""},{"Metabolite":"Glyceric acid","Compound #":"SL00078","Annotation level":"2a","HMDB_ID":"HMDB0000139","InChI":""},{"Metabolite":"Glycine","Compound #":"SL00079","Annotation level":"2a","HMDB_ID":"HMDB0000123","InChI":""},{"Metabolite":"Glycolic acid","Compound #":"X00262","Annotation level":"2a","HMDB_ID":"HMDB0000115","InChI":"InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)"},{"Metabolite":"Guanidoacetic acid","Compound #":"SL00249","Annotation level":"2a","HMDB_ID":"HMDB0000128","InChI":""},{"Metabolite":"Guanosine","Compound #":"X01885","Annotation level":"2a","HMDB_ID":"HMDB0000133","InChI":"InChI=1/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1"},{"Metabolite":"Hexanoyl Glycine","Compound #":"X02352","Annotation level":"2a","HMDB_ID":"HMDB0000701","InChI":"InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1"},{"Metabolite":"Hexose","Compound #":"SL00042","Annotation level":"2a","HMDB_ID":"","InChI":""},{"Metabolite":"Hippuric acid","Compound #":"X02296","Annotation level":"2a","HMDB_ID":"HMDB0000714","InChI":"InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)"},{"Metabolite":"Homocitrulline","Compound #":"SL00089","Annotation level":"2a","HMDB_ID":"HMDB0000679","InChI":""},{"Metabolite":"Hydroxyhippuric acid","Compound #":"SL00258","Annotation level":"2a","HMDB_ID":"HMDB0006116","InChI":""},{"Metabolite":"Hydroxyphenyllactic acid","Compound #":"X00495","Annotation level":"2a","HMDB_ID":"HMDB0000755","InChI":"InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1"},{"Metabolite":"Indole-3-acetic acid","Compound #":"SL00262","Annotation level":"2a","HMDB_ID":"HMDB0000197","InChI":""},{"Metabolite":"Indole-3-propionic acid","Compound #":"SL00263","Annotation level":"2a","HMDB_ID":"HMDB0002302","InChI":""},{"Metabolite":"Inosine","Compound #":"X00125","Annotation level":"2a","HMDB_ID":"HMDB0000195","InChI":"InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1"},{"Metabolite":"Isoleucine","Compound #":"X00173","Annotation level":"2a","HMDB_ID":"HMDB0000172","InChI":"InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)"},{"Metabolite":"Lactic acid","Compound #":"SL00096","Annotation level":"2a","HMDB_ID":"HMDB0000190","InChI":""},{"Metabolite":"Leucine","Compound #":"X00137","Annotation level":"2a","HMDB_ID":"HMDB0000687","InChI":"InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)"},{"Metabolite":"Lysine","Compound #":"SL00269","Annotation level":"2a","HMDB_ID":"HMDB0000182","InChI":""},{"Metabolite":"Malic acid","Compound #":"SL00100","Annotation level":"2a","HMDB_ID":"HMDB0000156","InChI":""},{"Metabolite":"Melatonin","Compound #":"SL00272","Annotation level":"2a","HMDB_ID":"HMDB0001389","InChI":""},{"Metabolite":"meso-Erythritol/Threitol","Compound #":"SL00273","Annotation level":"2a","HMDB_ID":"HMDB0002994","InChI":""},false,{"Metabolite":"Methionine","Compound #":"SL00104","Annotation level":"2a","HMDB_ID":"HMDB0000696","InChI":""},{"Metabolite":"Methionine sulfoxide","Compound #":"X00172","Annotation level":"2a","HMDB_ID":"HMDB0002005","InChI":"InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)"},{"Metabolite":"N8-Acetylspermidine","Compound #":"SL00277","Annotation level":"2a","HMDB_ID":"HMDB0002189","InChI":""},{"Metabolite":"N-Acetyl-alanine","Compound #":"SL00278","Annotation level":"2a","HMDB_ID":"HMDB0000766","InChI":""},{"Metabolite":"N-Acetyl-arginine","Compound #":"SL00106","Annotation level":"2a","HMDB_ID":"HMDB0004620","InChI":""},{"Metabolite":"N-Acetyl-aspartic acid","Compound #":"SL00107","Annotation level":"2a","HMDB_ID":"HMDB0000812","InChI":""},{"Metabolite":"N-Acetyl-glucosamine","Compound #":"SL00109","Annotation level":"2a","HMDB_ID":"HMDB0000289","InChI":""},{"Metabolite":"N-Acetyl-glutamine","Compound #":"SL00110","Annotation level":"2a","HMDB_ID":"HMDB0006029","InChI":""},{"Metabolite":"N-Acetyl-glycine","Compound #":"SL00281","Annotation level":"2a","HMDB_ID":"HMDB0000532","InChI":""},{"Metabolite":"N-Acetyl-lysine","Compound #":"SL00282","Annotation level":"2a","HMDB_ID":"HMDB0000446","InChI":""},{"Metabolite":"N-acetyl-methionine","Compound #":"SL00113","Annotation level":"2a","HMDB_ID":"HMDB0011745","InChI":""},{"Metabolite":"N-Acetylneuraminic acid","Compound #":"SL00114","Annotation level":"2a","HMDB_ID":"HMDB0000230","InChI":""},{"Metabolite":"N-Acetyl-ornithine","Compound #":"SL00285","Annotation level":"2a","HMDB_ID":"HMDB0003357","InChI":""},{"Metabolite":"N-Acetyl-phenylalanine","Compound #":"SL00116","Annotation level":"2a","HMDB_ID":"HMDB0000512","InChI":""},{"Metabolite":"N-Acetyl-tyrosine","Compound #":"SL00117","Annotation level":"2a","HMDB_ID":"HMDB0000866","InChI":""},{"Metabolite":"N-Formylmethionine","Compound #":"SL00118","Annotation level":"2a","HMDB_ID":"HMDB0001015","InChI":""},{"Metabolite":"O-Acetylserine","Compound #":"SL00120","Annotation level":"2a","HMDB_ID":"HMDB0003011","InChI":""},{"Metabolite":"Ornithine","Compound #":"SL00121","Annotation level":"2a","HMDB_ID":"HMDB0000214","InChI":""},{"Metabolite":"Oxidized glutathione","Compound #":"SL00122","Annotation level":"2a","HMDB_ID":"HMDB0003337","InChI":""},{"Metabolite":"Pantothenic acid","Compound #":"SL00123","Annotation level":"2a","HMDB_ID":"HMDB0000210","InChI":""},{"Metabolite":"Pentose","Compound #":"SL00045","Annotation level":"2a","HMDB_ID":"","InChI":""},{"Metabolite":"Phosphoenolpyruvic acid","Compound #":"X00383","Annotation level":"2a","HMDB_ID":"HMDB0000263","InChI":"InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)"},{"Metabolite":"Pipecolinic acid","Compound #":"SL00294","Annotation level":"2a","HMDB_ID":"HMDB0000070","InChI":""},{"Metabolite":"Pyruvic acid","Compound #":"SL00130","Annotation level":"2a","HMDB_ID":"HMDB0000243","InChI":""},{"Metabolite":"Riboflavin","Compound #":"X00029","Annotation level":"2a","HMDB_ID":"HMDB0000244","InChI":"InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1"},{"Metabolite":"Serine","Compound #":"SL00140","Annotation level":"2a","HMDB_ID":"HMDB0000187","InChI":""},{"Metabolite":"Sugar alcohol (C5)","Compound #":"SL00132","Annotation level":"2a","HMDB_ID":"","InChI":""},{"Metabolite":"Sugar alcohol (C6)","Compound #":"SL00065","Annotation level":"2a","HMDB_ID":"HMDB0000107","InChI":""},{"Metabolite":"Taurine","Compound #":"SL00146","Annotation level":"2a","HMDB_ID":"HMDB0000251","InChI":""},{"Metabolite":"Threonic acid","Compound #":"SL00149","Annotation level":"2a","HMDB_ID":"HMDB0000943","InChI":""},{"Metabolite":"Thymidine","Compound #":"SL00151","Annotation level":"2a","HMDB_ID":"HMDB0000273","InChI":""},{"Metabolite":"Thymine","Compound #":"SL00314","Annotation level":"2a","HMDB_ID":"HMDB0000262","InChI":""},{"Metabolite":"Trigonelline","Compound #":"SL00316","Annotation level":"2a","HMDB_ID":"HMDB0000875","InChI":""},{"Metabolite":"Tryptophan","Compound #":"SL00155","Annotation level":"2a","HMDB_ID":"HMDB0000929","InChI":""},{"Metabolite":"Uracil","Compound #":"SL00157","Annotation level":"2a","HMDB_ID":"HMDB0000300","InChI":""},{"Metabolite":"Urea","Compound #":"X00317","Annotation level":"2a","HMDB_ID":"HMDB0000294","InChI":"InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)"},{"Metabolite":"Uric acid","Compound #":"SL00158","Annotation level":"2a","HMDB_ID":"HMDB0000289","InChI":""},{"Metabolite":"Uridine","Compound #":"SL00159","Annotation level":"2a","HMDB_ID":"HMDB0000296","InChI":""},{"Metabolite":"Urocanic acid","Compound #":"SL00160","Annotation level":"2a","HMDB_ID":"HMDB0000296","InChI":""},{"Metabolite":"Xanthine","Compound #":"SL00330","Annotation level":"2a","HMDB_ID":"HMDB0000292","InChI":""},{"Metabolite":"2-Mercaptoethanol","Compound #":"X00406","Annotation level":"2b","HMDB_ID":"","InChI":""},{"Metabolite":"Caprolactam","Compound #":"X01258","Annotation level":"2b","HMDB_ID":"","InChI":"InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)"},{"Metabolite":"N-Benzylformamide","Compound #":"X00457","Annotation level":"2b","HMDB_ID":"","InChI":""},{"Metabolite":"2-Hydroxyquinoline","Compound #":"X00198","Annotation level":"2b","HMDB_ID":"","InChI":""},{"Metabolite":"2-Hydroxyquinoline_2","Compound #":"X00198","Annotation level":"2b","HMDB_ID":"","InChI":""},{"Metabolite":"3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione","Compound #":"X00603","Annotation level":"2b","HMDB_ID":"","InChI":""},{"Metabolite":"3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione","Compound #":"X02244","Annotation level":"2b","HMDB_ID":"","InChI":""}]
}

}