{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001122","ANALYSIS_ID":"AN001847","VERSION":"1","CREATED_ON":"January 16, 2019, 9:58 am"},

"PROJECT":{"PROJECT_TITLE":"HILIC analysis of urine in patients with interstitial cystitis.","PROJECT_SUMMARY":"The urine of 43 patients with interstitial cystitis was analyzed using the WCMC HILIC method. The target goal of this project is to identify urinary metabolites in patients with urological disorders.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258"},

"STUDY":{"STUDY_TITLE":"Identification of urine metabolites in patients with interstitial cystitis using untargeted metabolomics (part II)","STUDY_SUMMARY":"Urine metabolites are used in many clinical and biomedical studies, but usually only for a few classic compounds. Metabolomics detects vastly more metabolic signals that may be used to precisely define the health status of individuals. However, many compounds remain unidentified, hampering biochemical conclusions. Here, we annotate all metabolites detected using an untargeted metabolomics approach with a hydrophilic interaction liquid chromatography (HILIC) assay on a Q Exactive HF mass spectrometry.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Blaženović","FIRST_NAME":"Ivana","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ivana.blazenovic@gmail.com","PHONE":"(530) 754-8258","TOTAL_SUBJECTS":"43"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"IC1_22",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC2_23",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC3_24",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC4_25",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC5_26",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC6_27",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC7_28",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC8_29",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC9_30",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC10_31",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC11_32",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC12_33",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC13_34",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC14_35",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC15_36",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC16_37",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC17_38",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC18_39",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC19_40",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC20_41",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC21_42",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC22_43",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC23_44",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC24_45",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC25_46",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC26_47",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC27_48",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC28_49",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC29_50",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC30_51",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC31_52",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC32_53",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC33_54",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC34_55",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC35_56",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC36_57",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC37_58",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC38_59",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC39_60",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC40_61",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC41_62",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC42_63",
"Factors":{"Condition":"Interstitial cystitis"}
},
{
"Subject ID":"-",
"Sample ID":"IC43_64",
"Factors":{"Condition":"Interstitial cystitis"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Urine samples were collected from 43 patients with interstial cystitis. Urine was frozen to -80°C and shipped to the WCMC on dry ice, where samples were stored at -80°C until analysis.","SAMPLE_TYPE":"Urine","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Patients were not receiving any treatment at the time the urine was collected."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Samples were removed from the -80°C freezer and allowed to thaw on ice. 225 µL of MeOH with lipid internal standards was added to each sample. Samples were vortexed for 10 seconds. 750 µL of MTBE plus quality controls was added to each sample. Samples were vortexed for 10 seconds. 188 µL of LC-MS grade water was added to each sample. Samples were shaken at 4°C on an orbital mixing plate for 6 minutes. Samples were centrifuged for 2 minutes at 14,000 rcf. 2 aliquots of 350 µL were removed from the top, organic phase. One aliquot was stored at -20°C for backup and the other was dried using a Labconco centrivap. 2 aliquots of 125 µL of the bottom polar phase were removed. One aliquot was stored at -20°C for backup and the other was dried using a Labconco centrivap.","SAMPLE_RESUSPENSION":"For HILIC analysis, samples were resuspened in 100 µL of 9:1 methanol:toluene with deuterated compounds as an internal standard. Samples were vortexed for 10 seconds and then sonicated in room temperature water for 5 minutes. Samples were run in a centrifuge for 2 minutes at 16,100 rcf. 90 µL of the supernatant was removed and submitted to HILIC analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)","FLOW_GRADIENT":"0 min 100% B; 0−2 min 100% B; 2−7.7 min 70% B; 7.7−9.5 min 40% B; 9.5−10.25 min 30% B; 10.25−12.75 min 100% B; 12.75−17 min 100% B","FLOW_RATE":"400 µL/min","COLUMN_TEMPERATURE":"45°C","SOLVENT_A":"water with ammonium formate (10 mM) and formic acid (0.125%)","SOLVENT_B":"acetonitrile:water (95:5, v/v) with ammonium formate (10 mM) and formic acid (0.125%)","COLUMN_PRESSURE":"200 bar - 600 bar","SAMPLE_INJECTION":"1 µL"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Data was processing using X-Calibur Qual Browser, MS-Dial, and MS-Flo following the data processing procedure outlined by the WCMC."},

"MS_METABOLITE_DATA":{
"Units":"Peak Height",

"Data":[{"Metabolite":"(-)-Corey lactone 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acid","IC1_22":"","IC2_23":"","IC3_24":"41522","IC4_25":"","IC5_26":"36027","IC6_27":"43852","IC7_28":"114019","IC8_29":"","IC9_30":"","IC10_31":"","IC11_32":"32120","IC12_33":"43933","IC13_34":"","IC14_35":"358755","IC15_36":"","IC16_37":"","IC17_38":"","IC18_39":"","IC19_40":"","IC20_41":"","IC21_42":"","IC22_43":"","IC23_44":"","IC24_45":"","IC25_46":"","IC26_47":"40238","IC27_48":"","IC28_49":"","IC29_50":"53804","IC30_51":"30561","IC31_52":"46990","IC32_53":"","IC33_54":"","IC34_55":"","IC35_56":"","IC36_57":"","IC37_58":"","IC38_59":"","IC39_60":"","IC40_61":"","IC41_62":"41398","IC42_63":"34756","IC43_64":"128127"},{"Metabolite":"(-)-Perillyl 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(min)":"5.71","m/z":"76.0757"},{"Metabolite":"trans-2-Phenylcyclopropylamine","RTimes (min)":"3.78","m/z":"117.066"},{"Metabolite":"trans-3'-Hydroxycotinine O-.beta.-D-glucuronide","RTimes (min)":"6.73","m/z":"369.1293"},{"Metabolite":"trans-4-Aminocyclohexanol","RTimes (min)":"5.47","m/z":"116.1069"},{"Metabolite":"trans-Ferulic acid","RTimes (min)":"4","m/z":"177.0546"},{"Metabolite":"trans-Nicotine-1'-oxide","RTimes (min)":"6.47","m/z":"179.1173"},{"Metabolite":"trans-Zeatin","RTimes (min)":"6.07","m/z":"220.1188"},{"Metabolite":"Tri(ethylene glycol) monoethyl ether","RTimes (min)":"1.19","m/z":"179.1242"},{"Metabolite":"Tributylamine","RTimes (min)":"1.98","m/z":"186.2216"},{"Metabolite":"Triethyl phosphate","RTimes (min)":"1.01","m/z":"183.0774"},{"Metabolite":"Triethylhexyammonium cation","RTimes (min)":"5.06","m/z":"102.1277"},{"Metabolite":"Trigonelline","RTimes (min)":"7.54","m/z":"275.1026"},{"Metabolite":"Tripelennamine","RTimes (min)":"1.73","m/z":"256.1754"},{"Metabolite":"Triphenylphosphine oxide","RTimes (min)":"4.95","m/z":"279.0951"},{"Metabolite":"Tris(2-butoxyethyl) phosphate","RTimes (min)":"0.95","m/z":"399.2503"},{"Metabolite":"Tris(hydroxymethyl)aminomethane","RTimes (min)":"8.05","m/z":"122.0803"},{"Metabolite":"Tropine","RTimes (min)":"5.77","m/z":"142.1226"},{"Metabolite":"Troxipide","RTimes (min)":"4.74","m/z":"295.161"},{"Metabolite":"Tryptamine","RTimes (min)":"5.17","m/z":"161.1161"},{"Metabolite":"Tryptophan","RTimes (min)":"6.89","m/z":"205.0972"},{"Metabolite":"Tyrosine","RTimes (min)":"7.79","m/z":"182.0798"},{"Metabolite":"Urea","RTimes (min)":"2.95","m/z":"121.072"},{"Metabolite":"Uridine","RTimes (min)":"8.33","m/z":"245.0744"},{"Metabolite":"Urobilin","RTimes (min)":"5.57","m/z":"591.3172"},{"Metabolite":"Valeroyl salicylate","RTimes (min)":"8.08","m/z":"245.0744"},{"Metabolite":"Val-His","RTimes (min)":"4.26","m/z":"128.0803"},{"Metabolite":"Vamidothion","RTimes (min)":"1.31","m/z":"146.0634"},{"Metabolite":"Vitamin C","RTimes (min)":"1.3","m/z":"177.0396"},{"Metabolite":"Wogonoside","RTimes (min)":"6.92","m/z":"461.1078"},{"Metabolite":"Xanthine","RTimes (min)":"5.74","m/z":"153.0406"},{"Metabolite":"Xanthurenic acid","RTimes (min)":"6.56","m/z":"206.0448"},{"Metabolite":"Z-Ligustilide","RTimes (min)":"2.07","m/z":"191.107"}]
}

}