{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001104","ANALYSIS_ID":"AN001797","VERSION":"1","CREATED_ON":"December 4, 2018, 11:25 am"},

"PROJECT":{"PROJECT_TITLE":"Urine Metabolite Identification","PROJECT_TYPE":"MS and MS/MS analyses","PROJECT_SUMMARY":"Structural identification of unknown metabolites in human urine","INSTITUTE":"Colorado State University","DEPARTMENT":"MIP","LABORATORY":"Belisle","LAST_NAME":"Fitzgerald","FIRST_NAME":"Bryna","ADDRESS":"3185 Rampart Rd, Fort Collins, CO, 80521, USA","EMAIL":"blfitz@colostate.edu","PHONE":"9704918905","FUNDING_SOURCE":"NIH U01 AI-115619"},

"STUDY":{"STUDY_TITLE":"Seryl-leucine core 1 O-glycosylated peptide (SLC1G) identification","STUDY_SUMMARY":"An untargeted metabolomics approach was utilized to determine urinary metabolites that could serve as small molecule biomarkers for treatment response to standard tuberculosis treatment. However, the majority of metabolites that most accurately distinguished patient samples at time of diagnosis from those at one month after the start of therapy lacked structural identification. The detection of unknown metabolite structures is a well-known limitation of untargeted metabolomics, and underscores a need for continued elucidation of novel metabolite structures. In this study, we sought to define the structure of a urine metabolite with an experimentally determined mass of 202.1326 Da, classified as molecular feature (MF) 874.3547. Using mass spectrometry combined with enzymatic digestions, the metabolite was structurally characterized as a seryl-leucine core 1 O-glycosylated peptide (SLC1G) of human origin.","INSTITUTE":"Colorado State University","LAST_NAME":"Fitzgerald","FIRST_NAME":"Bryna","ADDRESS":"3185 Rampart Rd","EMAIL":"blfitz@colostate.edu","PHONE":"9704918905"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"7728_CE20.d",
"Factors":{"Sample Type":"Patient urine"}
},
{
"Subject ID":"-",
"Sample ID":"SL_10.d",
"Factors":{"Sample Type":"Seryl-leucine Standard"}
},
{
"Subject ID":"-",
"Sample ID":"SLC1G_only.d",
"Factors":{"Sample Type":"Enriched SLC1G"}
},
{
"Subject ID":"-",
"Sample ID":"SLC1G+a2-3.d",
"Factors":{"Sample Type":"Enriched SLC1G after treatment with a2-3 neuraminidase"}
},
{
"Subject ID":"-",
"Sample ID":"SLC1G+a2-368.d",
"Factors":{"Sample Type":"Enriched SLC1G after treatment with a2-3,6,8 neuraminidase"}
},
{
"Subject ID":"-",
"Sample ID":"SLC1G+both.d",
"Factors":{"Sample Type":"Enriched SLC1G after treatment with a2-3,6,8 neuraminidase and O-glycosidase"}
},
{
"Subject ID":"-",
"Sample ID":"SLC1G+both_10.d",
"Factors":{"Sample Type":"Enriched SLC1G after treatment with a2-3,6,8 neuraminidase and O-glycosidase for comparison with seryl-leucine standard"}
},
{
"Subject ID":"-",
"Sample ID":"SLC1G+both-r002.d",
"Factors":{"Sample Type":"Enriched SLC1G after treatment with a2-3,6,8 neuraminidase and O-glycosidase for comparison with seryl-leucine standard"}
},
{
"Subject ID":"-",
"Sample ID":"SL-r002.d",
"Factors":{"Sample Type":"Seryl-leucine Standard"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Urine was collected and frozen at -20 for storage. Prior to analysis, urine was thawed and centrifuged to remove particulates.","SAMPLE_TYPE":"Urine"},

"TREATMENT":{"TREATMENT_SUMMARY":"Urine, SLC1G enriched from urine, and seryl-leucine synthetic standard were analyzed by LC-MS and LC-MS/MS"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Urine was thawed on ice and centrifuged to remove particulates prior to analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1200","COLUMN_NAME":"Atlantis T3 reverse-phase C18 3.5µm column (2.1 by 150mm","FLOW_GRADIENT":"100% Solvent A to 90% Solvent B","FLOW_RATE":"0.25 ml/min","COLUMN_TEMPERATURE":"30","SOLVENT_A":"0.1% Formic Acid in Water","SOLVENT_B":"0.1% Formic Acid in Methanol"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","ANALYSIS_PROTOCOL_FILE":"SLC1G_Identification_Methods","DATA_FORMAT":".d"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 6520 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","CAPILLARY_VOLTAGE":"2000 V","COLLISION_ENERGY":"10 V","DRY_GAS_FLOW":"8 L/min","FRAGMENT_VOLTAGE":"120 V","NEBULIZER":"45 psi","OCTPOLE_VOLTAGE":"750 V","SCANNING_CYCLE":"1.2 spectra/sec","SCANNING_RANGE":"100-1700 m/z","SKIMMER_VOLTAGE":"60 V","MS_RESULTS_FILE":"ST001104_AN001797_Results.txt UNITS:m/z Has m/z:Yes Has RT:Yes RT units:Minutes"}

}