{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000292","ANALYSIS_ID":"AN000466","VERSION":"1","CREATED_ON":"December 27, 2015, 12:26 pm"},

"PROJECT":{"PROJECT_TITLE":"LC-MS Based Approaches to Investigate Metabolomic Differences in the Urine and Plasma of Young Women after Drinking Cranberry Juice or Apple Juice","PROJECT_SUMMARY":"The present study aimed to investigate overall metabolic changes caused by cranberry juice or apple juice consumption using a global LC-MS based metabolomics approach.","INSTITUTE":"University of Florida","DEPARTMENT":"Food Science and Nutrition","LABORATORY":"Gu","LAST_NAME":"Liu","FIRST_NAME":"Haiyan","ADDRESS":"--","EMAIL":"haiyan66@ufl.edu","PHONE":"352-392-1991x210"},

"STUDY":{"STUDY_TITLE":"LC-MS Based Approaches to Investigate Metabolomic Differences in the Plasma of Young Women after Drinking Cranberry Juice or Apple Juice","STUDY_TYPE":"drug dosage","STUDY_SUMMARY":"Eighteen healthy female college students between 21-29 years old with a normal BMI of 18.5-25 were recruited. Each subject was provided with a list of foods that contained significant amount of procyanidins, such as cranberries, apples, grapes, blueberries, chocolate and plums. They were advised to avoid these foods during the 1-6th day and the rest of the study. On the morning of the 7th day, a first-morning baseline urine sample and blood sample were collected from all human subjects after overnight fasting. Participants were then randomly allocated into two groups (n=9) to consume cranberry juice or apple juice. Six bottles (250 ml/bottle) of juice were given to participants to drink in the morning and evening of the 7th, 8th, and 9th day. On the morning of 10th day, all subjects returned to the clinical unit to provide a first-morning urine sample after overnight fasting. The blood sample was also collected from participants 30 min later after they drank another bottle of juice in the morning. After two-weeks of wash out period, participants switched to the alternative regimen and repeated the protocol. One human subject was dropped off this study because she missed part of her appointments. Another two human subjects were removed from urine metabolomics analyses because they failed to provide required urine samples after juice drinking.The present study aimed to investigate overall metabolic changes caused by procyanidins concentrates from cranberries and apples using a global LCMS based metabolomics approach. All plasma and urine samples were stored at -80oC until analysis.","INSTITUTE":"University of Florida","DEPARTMENT":"SECIM","LABORATORY":"Gu","LAST_NAME":"Liu","FIRST_NAME":"Haiyan","ADDRESS":"--","EMAIL":"haiyan66@ufl.edu","PHONE":"352-392-1991x210","NUM_GROUPS":"3","TOTAL_SUBJECTS":"51"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","SUBJECT_COMMENTS":"Gu_subjects_human.txt"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"b1",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b2",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b3",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b4",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b6",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b7",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b8",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b9",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b10",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b11",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b12",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b13",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b14",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b15",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b16",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b17",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"b18",
"Factors":{"Treatment":"Baseline plasma"}
},
{
"Subject ID":"-",
"Sample ID":"c1",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c2",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c3",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c4",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c6",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c7",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c8",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c9",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c10",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c11",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c12",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c13",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c14",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c15",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c16",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c17",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"c18",
"Factors":{"Treatment":"Plasma after drinking cranberry juice"}
},
{
"Subject ID":"-",
"Sample ID":"a1",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a2",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a3",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a4",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a6",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a7",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a8",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a9",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a10",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a11",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a12",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a13",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a14",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a15",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a16",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a17",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
},
{
"Subject ID":"-",
"Sample ID":"a18",
"Factors":{"Treatment":"Plasma after drinking apple juice"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"n/a","COLLECTION_PROTOCOL_FILENAME":"Gu_collection_human.txt"},

"TREATMENT":{"TREATMENT_SUMMARY":"n/a","TREATMENT_PROTOCOL_FILENAME":"Gu_treatment_human.txt"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"n/a","SAMPLEPREP_PROTOCOL_FILENAME":"Metabolomics_LCMSProtocol_plasma.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Scientific-Dionex Ultimate 3000","COLUMN_NAME":"ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)","METHODS_FILENAME":"Metabolomics_LCMSProtocol_plasma.pdf","INTERNAL_STANDARD":"Appendix A - Internal Standard Prep GLCMS.pdf"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap Thermo Scientific Q-Exactive"},

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

"Data":[{"Metabolite":"(-)-Columbianetin","b4":"0","b18":"1.85E+03","c13":"1.64E+03","b15":"1.48E+03","b12":"1.61E+03","a8":"1.89E+03","c6":"1.72E+03","b10":"0","b14":"0","c15":"0","c9":"0","b16":"0","b8":"1.87E+03","a18":"2.08E+03","c10":"0","c14":"0","a12":"1.61E+03","b13":"0","c4":"2.16E+03","a10":"1.73E+03","b1":"0","c2":"0","c8":"1.96E+03","b3":"1.6E+03","a9":"0","a6":"0","b11":"1.77E+03","b17":"1.95E+03","a2":"0","c12":"0","c11":"0","a4":"1.67E+03","a13":"0","b7":"4.23E+03","a11":"1.48E+03","c17":"1.82E+03","c3":"0","a15":"0","a7":"0","a1":"1.86E+03","a16":"0","c7":"0","b6":"0","a17":"1.67E+03","b2":"0","a3":"1.88E+03","b9":"0","c16":"0","a14":"0","c18":"1.75E+03","c1":"0"},{"Metabolite":"(-)-Glyceollin I","b4":"2.16E+05","b18":"1.69E+04","c13":"3.01E+04","b15":"2.86E+04","b12":"2.4E+04","a8":"8.89E+03","c6":"3.72E+04","b10":"9.47E+03","b14":"2.96E+04","c15":"1.8E+04","c9":"6.15E+04","b16":"5.32E+03","b8":"1.24E+04","a18":"3.68E+05","c10":"1.89E+05","c14":"1.69E+04","a12":"3.27E+04","b13":"2.43E+04","c4":"5.18E+03","a10":"1.98E+04","b1":"1.66E+04","c2":"1.34E+05","c8":"3.63E+04","b3":"2.97E+04","a9":"6.98E+03","a6":"2.16E+04","b11":"1.38E+04","b17":"1.51E+04","a2":"5.7E+03","c12":"4.98E+05","c11":"3.44E+05","a4":"8.63E+03","a13":"1.56E+04","b7":"9.49E+04","a11":"2.2E+05","c17":"1.85E+04","c3":"1.79E+04","a15":"1.81E+04","a7":"2.64E+04","a1":"1.34E+04","a16":"1.81E+05","c7":"1.98E+04","b6":"2.18E+04","a17":"5.06E+04","b2":"4.38E+04","a3":"5.77E+03","b9":"5.77E+04","c16":"2.63E+04","a14":"5.15E+04","c18":"1.96E+03","c1":"3.44E+05"},{"Metabolite":"(-)-Jasmonic acid","b4":"4.6E+05","b18":"8.41E+03","c13":"5.08E+06","b15":"3.13E+05","b12":"3.85E+04","a8":"1.9E+05","c6":"3.24E+04","b10":"5.2E+04","b14":"1.48E+05","c15":"1.93E+05","c9":"4.74E+03","b16":"4.75E+04","b8":"2.12E+05","a18":"6.3E+04","c10":"1.07E+05","c14":"1.06E+05","a12":"7.69E+04","b13":"2.45E+05","c4":"2.35E+04","a10":"1.12E+05","b1":"1.01E+04","c2":"1.35E+05","c8":"2.06E+05","b3":"6.83E+04","a9":"1.09E+04","a6":"8.89E+04","b11":"5.43E+04","b17":"5.73E+04","a2":"2.41E+04","c12":"6.98E+03","c11":"7.54E+04","a4":"2.15E+04","a13":"1.01E+05","b7":"4.06E+05","a11":"5.51E+04","c17":"8.47E+04","c3":"4.81E+04","a15":"9.35E+04","a7":"8.04E+04","a1":"1.24E+04","a16":"6.82E+03","c7":"8.03E+04","b6":"2.34E+04","a17":"1.9E+05","b2":"3.51E+04","a3":"1.09E+05","b9":"6.41E+03","c16":"3.53E+04","a14":"1.19E+04","c18":"1.38E+04","c1":"1.08E+04"},{"Metabolite":"(-)-Limonene_1","b4":"7.74E+05","b18":"1.26E+06","c13":"1.05E+06","b15":"1.35E+06","b12":"2.4E+06","a8":"9.92E+05","c6":"9.78E+05","b10":"9.46E+05","b14":"9.26E+05","c15":"1.26E+06","c9":"1.06E+06","b16":"9.08E+05","b8":"1E+06","a18":"8.33E+05","c10":"1.05E+06","c14":"1.86E+06","a12":"8.8E+05","b13":"9.31E+05","c4":"1.42E+06","a10":"9.67E+05","b1":"9.6E+05","c2":"1.28E+06","c8":"3.96E+06","b3":"9.23E+05","a9":"8.73E+05","a6":"9.45E+05","b11":"8.78E+05","b17":"1.06E+06","a2":"1.66E+06","c12":"1.95E+06","c11":"1.62E+06","a4":"9.47E+05","a13":"8.91E+05","b7":"2.71E+06","a11":"1.11E+06","c17":"9.83E+05","c3":"1.15E+06","a15":"8.97E+05","a7":"1.06E+06","a1":"1.01E+06","a16":"9.28E+05","c7":"2.57E+06","b6":"9.74E+05","a17":"8.88E+05","b2":"1.38E+06","a3":"9.69E+05","b9":"1.79E+06","c16":"1.48E+06","a14":"8.54E+05","c18":"1.66E+06","c1":"9.02E+05"},{"Metabolite":"(-)-Limonene_2","b4":"3.26E+05","b18":"3.88E+05","c13":"2.95E+05","b15":"2.79E+05","b12":"3.82E+05","a8":"3.49E+05","c6":"3.06E+05","b10":"3.04E+05","b14":"2.91E+05","c15":"3.28E+05","c9":"3E+05","b16":"2.74E+05","b8":"3.66E+05","a18":"3.44E+05","c10":"3.4E+05","c14":"5.08E+05","a12":"3.35E+05","b13":"3.66E+05","c4":"3.21E+05","a10":"3.46E+05","b1":"3.26E+05","c2":"3.43E+05","c8":"4.8E+05","b3":"3.14E+05","a9":"3.38E+05","a6":"3.44E+05","b11":"3.29E+05","b17":"3.35E+05","a2":"4.59E+05","c12":"4.44E+05","c11":"5.01E+05","a4":"3.46E+05","a13":"2.97E+05","b7":"4.43E+05","a11":"3.1E+05","c17":"3.2E+05","c3":"3.39E+05","a15":"3.14E+05","a7":"3.34E+05","a1":"3.54E+05","a16":"3.13E+05","c7":"4.91E+05","b6":"3.03E+05","a17":"3.72E+05","b2":"3.58E+05","a3":"3.07E+05","b9":"2.79E+05","c16":"3.22E+05","a14":"3.71E+05","c18":"3.8E+05","c1":"2.81E+05"},{"Metabolite":"(-)-Limonene_3","b4":"3.48E+05","b18":"1.06E+05","c13":"1.9E+05","b15":"6.25E+04","b12":"1.67E+05","a8":"2.72E+05","c6":"2.02E+05","b10":"1.87E+05","b14":"1.7E+05","c15":"1.74E+05","c9":"4.47E+04","b16":"5.54E+04","b8":"8.16E+05","a18":"1.72E+05","c10":"2.27E+05","c14":"3.6E+05","a12":"9.9E+04","b13":"2E+05","c4":"1.47E+05","a10":"3.1E+04","b1":"2.94E+05","c2":"4.71E+05","c8":"1.7E+05","b3":"1.57E+05","a9":"3.54E+04","a6":"2.27E+05","b11":"2.43E+05","b17":"2.73E+05","a2":"2.76E+05","c12":"5.12E+04","c11":"2.8E+05","a4":"1.07E+05","a13":"2.15E+05","b7":"3.73E+05","a11":"2.65E+05","c17":"1.59E+05","c3":"1.13E+05","a15":"1.48E+05","a7":"3.89E+05","a1":"1.11E+05","a16":"1.64E+04","c7":"4.05E+05","b6":"1.24E+05","a17":"1.4E+05","b2":"2.6E+05","a3":"1.24E+05","b9":"4.4E+05","c16":"7.17E+04","a14":"5.79E+04","c18":"2.22E+05","c1":"2.48E+05"},{"Metabolite":"(-)-Menthyl 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spectrum":"152.1071"},{"Metabolite":"(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol","Retention Index":"14.32","PubChem CID":"NOT Found in Database","KEGG ID":"C04875","mass spectrum":"294.2065"},{"Metabolite":"(10S)-Juvenile hormone III acid diol","Retention Index":"11.22","PubChem CID":"23724772","KEGG ID":"C16506","mass spectrum":"271.1905"},{"Metabolite":"(10S)-Juvenile hormone III diol","Retention Index":"12.01","PubChem CID":"10859043","KEGG ID":"C16505","mass spectrum":"285.2060"},{"Metabolite":"(3-Arylcarbonyl)-alanine","Retention Index":"8.78","PubChem CID":"412786","KEGG ID":"C03450","mass spectrum":"194.0814"},{"Metabolite":"(3S,5S)-Carbapenam-3-carboxylic acid","Retention Index":"3.40","PubChem CID":"6337945","KEGG ID":"C17367","mass spectrum":"156.0656"},{"Metabolite":"(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid","Retention Index":"15.87","PubChem CID":"445580","KEGG ID":"C06429","mass spectrum":"329.2475"},{"Metabolite":"(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_1","Retention Index":"12.48","PubChem CID":"9831416","KEGG ID":"C16185","mass spectrum":"357.2788"},{"Metabolite":"(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_2","Retention Index":"12.02","PubChem CID":"9831416","KEGG ID":"C16185","mass spectrum":"357.2789"},{"Metabolite":"(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester_3","Retention Index":"11.58","PubChem CID":"9831416","KEGG ID":"C16185","mass spectrum":"357.2789"},{"Metabolite":"(6S,9R)-Vomifoliol","Retention Index":"13.61","PubChem CID":"5280462","KEGG ID":"C01760","mass spectrum":"225.1486"},{"Metabolite":"(6Z,9Z,12Z)-Octadecatrienoic acid_1","Retention Index":"15.59","PubChem CID":"5280933","KEGG ID":"C06426","mass spectrum":"279.2319"},{"Metabolite":"(6Z,9Z,12Z)-Octadecatrienoic acid_2","Retention Index":"14.71","PubChem CID":"5280933","KEGG ID":"C06426","mass spectrum":"279.2320"},{"Metabolite":"(8Z,11Z,14Z)-Icosatrienoic acid","Retention Index":"16.71","PubChem CID":"5280581","KEGG ID":"C03242","mass spectrum":"307.2632"},{"Metabolite":"(9Z)-Hexadecenoic acid_1","Retention Index":"14.30","PubChem CID":"445638","KEGG ID":"C08362","mass spectrum":"255.2319"},{"Metabolite":"(9Z)-Hexadecenoic acid_2","Retention Index":"16.16","PubChem CID":"445638","KEGG ID":"C08362","mass spectrum":"255.2319"},{"Metabolite":"(9Z)-Hexadecenoic acid_3","Retention Index":"13.32","PubChem CID":"445638","KEGG ID":"C08362","mass spectrum":"255.2319"},{"Metabolite":"(9Z)-Octadecenoic acid","Retention Index":"14.52","PubChem CID":"445639","KEGG ID":"C00712","mass spectrum":"283.2632"},{"Metabolite":"(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid_1","Retention Index":"14.71","PubChem CID":"5281117","KEGG ID":"C08318","mass spectrum":"297.2425"},{"Metabolite":"(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid_2","Retention Index":"15.41","PubChem CID":"5281117","KEGG 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spectrum":"191.0895"},{"Metabolite":"(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1","Retention Index":"2.12","PubChem CID":"24771808","KEGG ID":"C00450","mass spectrum":"128.0709"},{"Metabolite":"(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2","Retention Index":"1.14","PubChem CID":"24771808","KEGG ID":"C00450","mass spectrum":"128.0709"},{"Metabolite":"(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_3","Retention Index":"1.64","PubChem CID":"24771808","KEGG ID":"C00450","mass spectrum":"128.0709"},{"Metabolite":"(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_4","Retention Index":"6.81","PubChem CID":"24771808","KEGG ID":"C00450","mass spectrum":"128.0708"},{"Metabolite":"(S)-ATPA_1","Retention Index":"1.61","PubChem CID":"447407","KEGG ID":"C13733","mass spectrum":"229.1183"},{"Metabolite":"(S)-ATPA_2","Retention Index":"7.64","PubChem CID":"447407","KEGG ID":"C13733","mass spectrum":"229.1185"},{"Metabolite":"1-(1-Oxopropyl)-1H-imidazole_1","Retention Index":"1.15","PubChem CID":"77770","KEGG ID":"C03007","mass spectrum":"125.0713"},{"Metabolite":"1-(1-Oxopropyl)-1H-imidazole_2","Retention Index":"6.28","PubChem CID":"77770","KEGG ID":"C03007","mass spectrum":"125.0713"},{"Metabolite":"1,2,3-Trihydroxybenzene","Retention Index":"0.79","PubChem CID":"1057","KEGG ID":"C01108","mass spectrum":"127.0393"},{"Metabolite":"1,2,6-Hexanetriol","Retention Index":"6.95","PubChem CID":"7823","KEGG ID":"C20334","mass spectrum":"135.1018"},{"Metabolite":"1,2-Bis(chloromethoxy)ethane","Retention Index":"2.14","PubChem CID":"61632","KEGG ID":"C19348","mass spectrum":"158.9966"},{"Metabolite":"1,3,8-Naphthalenertriol","Retention Index":"12.54","PubChem CID":"439428","KEGG ID":"C01173","mass spectrum":"177.0548"},{"Metabolite":"1,3-Dichloro-2-propanol","Retention Index":"1.31","PubChem CID":"7289","KEGG ID":"C14399","mass spectrum":"128.9861"},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid_1","Retention Index":"11.51","PubChem CID":"11367848","KEGG ID":"C16836","mass spectrum":"213.1598"},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid_2","Retention Index":"11.16","PubChem CID":"11367848","KEGG ID":"C16836","mass spectrum":"213.1598"},{"Metabolite":"1,4'-Bipiperidine-1'-carboxylic acid_3","Retention Index":"8.88","PubChem CID":"11367848","KEGG ID":"C16836","mass spectrum":"213.1598"},{"Metabolite":"10,16-Dihydroxyhexadecanoic acid","Retention Index":"11.72","PubChem CID":"441449","KEGG ID":"C08285","mass spectrum":"289.2373"},{"Metabolite":"11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione 16,17-acetonide","Retention Index":"7.94","PubChem CID":"228786","KEGG ID":"C14664","mass spectrum":"437.2363"},{"Metabolite":"11H-Benz[bc]aceanthrylene","Retention Index":"0.80","PubChem CID":"164558","KEGG ID":"C19335","mass spectrum":"241.1030"},{"Metabolite":"11-Methoxy-vinorine","Retention Index":"15.92","PubChem CID":"5282058","KEGG ID":"C12073","mass spectrum":"365.1886"},{"Metabolite":"14-Dihydroxycornestin","Retention Index":"11.94","PubChem CID":"5281160","KEGG ID":"C08483","mass spectrum":"309.1308"},{"Metabolite":"17beta-Methylestra-1,3,5(10)-trien-3-ol","Retention Index":"10.69","PubChem CID":"11954100","KEGG ID":"C15020","mass spectrum":"271.2057"},{"Metabolite":"1'-Acetoxychavicol acetate","Retention Index":"9.17","PubChem CID":"119104","KEGG ID":"C10426","mass spectrum":"235.0942"},{"Metabolite":"1'-Acetoxyeugenol acetate","Retention Index":"12.03","PubChem CID":"4484222","KEGG ID":"C10427","mass spectrum":"265.1046"},{"Metabolite":"1-Aminocyclopropane-1-carboxylate_1","Retention Index":"1.44","PubChem CID":"5460234","KEGG ID":"C01234","mass spectrum":"102.0555"},{"Metabolite":"1-AMINOCYCLOPROPANE-1-CARBOXYLATE","Retention Index":"0.79","PubChem CID":"535","KEGG ID":"","mass spectrum":"102.0555"},{"Metabolite":"1-Aminocyclopropane-1-carboxylate_2","Retention Index":"2.11","PubChem CID":"5460234","KEGG ID":"C01234","mass spectrum":"102.0555"},{"Metabolite":"1-Dehydro-9-fluoro-11-oxotestololactone","Retention Index":"15.59","PubChem CID":"253326","KEGG ID":"C15387","mass spectrum":"333.1514"},{"Metabolite":"1-Hydroxy-2-methyl-2-butenyl 4-diphosphate","Retention Index":"0.77","PubChem CID":"5281976","KEGG ID":"C11811","mass spectrum":"263.0076"},{"Metabolite":"1-Methyladenosine","Retention Index":"3.89","PubChem CID":"27476","KEGG ID":"C02494","mass spectrum":"282.1198"},{"Metabolite":"1-Octanal_1","Retention Index":"12.48","PubChem CID":"454","KEGG ID":"C01545","mass spectrum":"129.1276"},{"Metabolite":"1-Octanal_2","Retention Index":"9.11","PubChem CID":"454","KEGG ID":"C01545","mass spectrum":"129.1276"},{"Metabolite":"1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine","Retention Index":"13.84","PubChem CID":"3983","KEGG ID":"C13903","mass spectrum":"482.3611"},{"Metabolite":"1-Oleoylglycerophosphocholine","Retention Index":"13.21","PubChem CID":"5280634","KEGG ID":"C03916","mass spectrum":"523.3593"},{"Metabolite":"1-Pyrroline-2-carboxylate_1","Retention Index":"2.01","PubChem CID":"440046","KEGG ID":"C03564","mass spectrum":"114.0554"},{"Metabolite":"1-Pyrroline-2-carboxylate_2","Retention Index":"1.25","PubChem CID":"440046","KEGG ID":"C03564","mass spectrum":"114.0555"},{"Metabolite":"1-Pyrroline-2-carboxylate_3","Retention Index":"3.15","PubChem CID":"440046","KEGG ID":"C03564","mass spectrum":"114.0554"},{"Metabolite":"2-(Biaryl)carbapenems","Retention Index":"9.34","PubChem CID":"443582","KEGG ID":"C12019","mass spectrum":"175.5732"},{"Metabolite":"2-(Methylthio)ethanesulfonate","Retention Index":"1.11","PubChem CID":"893","KEGG ID":"C03920","mass spectrum":"156.9976"},{"Metabolite":"2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate","Retention Index":"10.29","PubChem CID":"256418","KEGG ID":"C15050","mass spectrum":"191.0887"},{"Metabolite":"2,2-Dimethyl-8-prenylchromene 6-carboxylic acid","Retention Index":"10.55","PubChem CID":"441962","KEGG ID":"C09003","mass spectrum":"273.1485"},{"Metabolite":"2,3-Dihydroxybenzoate","Retention Index":"2.64","PubChem CID":"54675818","KEGG ID":"C00196","mass spectrum":"155.0348"},{"Metabolite":"2,3-Dimethylmaleate_1","Retention Index":"0.79","PubChem CID":"3032309","KEGG ID":"C00922","mass spectrum":"145.0496"},{"Metabolite":"2,3-Dimethylmaleate_2","Retention Index":"1.90","PubChem CID":"3032309","KEGG ID":"C00922","mass spectrum":"145.0496"},{"Metabolite":"2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose","Retention Index":"6.08","PubChem CID":"56927717","KEGG ID":"C19972","mass spectrum":"247.1288"},{"Metabolite":"2,5-Dichloro-4-oxohex-2-enedioate","Retention Index":"0.70","PubChem CID":"5282172","KEGG ID":"C12835","mass spectrum":"226.9516"},{"Metabolite":"2,5-Dioxopentanoate","Retention Index":"1.66","PubChem CID":"21872870","KEGG ID":"C00433","mass spectrum":"131.0342"},{"Metabolite":"2,5-Furandicarboxylate","Retention Index":"2.05","PubChem 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Index":"8.61","PubChem CID":"443587","KEGG ID":"C12027","mass spectrum":"216.1231"},{"Metabolite":"2-Aminomuconate","Retention Index":"1.18","PubChem CID":"20849110","KEGG ID":"C02220","mass spectrum":"158.0449"},{"Metabolite":"2-Aminomuconate semialdehyde","Retention Index":"3.14","PubChem CID":"5280625","KEGG ID":"C03824","mass spectrum":"142.0500"},{"Metabolite":"2-Aminophenol_1","Retention Index":"2.10","PubChem CID":"5801","KEGG ID":"C01987","mass spectrum":"110.0605"},{"Metabolite":"2-Aminophenol_2","Retention Index":"1.67","PubChem CID":"5801","KEGG ID":"C01987","mass spectrum":"110.0605"},{"Metabolite":"2'-Dehydrokanamycin A","Retention Index":"12.87","PubChem CID":"71296164","KEGG ID":"C20509","mass spectrum":"242.1170"},{"Metabolite":"2'-DEOXYGUANOSINE","Retention Index":"5.91","PubChem CID":"187790","KEGG ID":"","mass spectrum":"268.1041"},{"Metabolite":"2-Ethylhexyl phthalate_1","Retention Index":"14.84","PubChem CID":"NOT Found in Database","KEGG ID":"C03343","mass spectrum":"279.1591"},{"Metabolite":"2-Ethylhexyl phthalate_2","Retention Index":"13.66","PubChem CID":"NOT Found in Database","KEGG ID":"C03343","mass spectrum":"279.1591"},{"Metabolite":"2-Ethylhexyl phthalate_3","Retention Index":"16.86","PubChem CID":"NOT Found in Database","KEGG ID":"C03343","mass spectrum":"279.1591"},{"Metabolite":"2-Furoate_1","Retention Index":"0.83","PubChem CID":"5460151","KEGG ID":"C01546","mass spectrum":"113.0238"},{"Metabolite":"2-Furoate_2","Retention Index":"4.26","PubChem CID":"5460151","KEGG ID":"C01546","mass spectrum":"113.0238"},{"Metabolite":"2-Hydroxy-1,4-benzoquinone","Retention Index":"1.18","PubChem CID":"151011","KEGG ID":"C07103","mass spectrum":"125.0237"},{"Metabolite":"2-Hydroxy-2,4-pentadienoate_1","Retention Index":"0.84","PubChem CID":"54675827","KEGG ID":"C00596","mass spectrum":"115.0394"},{"Metabolite":"2-Hydroxy-2,4-pentadienoate_2","Retention Index":"4.99","PubChem CID":"54675827","KEGG ID":"C00596","mass spectrum":"115.0394"},{"Metabolite":"2-Hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine","Retention Index":"11.13","PubChem CID":"104954","KEGG ID":"C20286","mass spectrum":"241.1072"},{"Metabolite":"2-Hydroxycyclohexan-1-one_1","Retention Index":"6.86","PubChem CID":"10785","KEGG ID":"C01147","mass spectrum":"115.0757"},{"Metabolite":"2-Hydroxycyclohexan-1-one_2","Retention Index":"7.71","PubChem CID":"10785","KEGG ID":"C01147","mass spectrum":"115.0756"},{"Metabolite":"2-Hydroxycyclohexan-1-one_3","Retention Index":"13.36","PubChem CID":"10785","KEGG ID":"C01147","mass spectrum":"115.0757"},{"Metabolite":"2-Hydroxymethylclavam_1","Retention Index":"0.79","PubChem CID":"3050259","KEGG ID":"C17357","mass spectrum":"144.0657"},{"Metabolite":"2-Hydroxymethylclavam_2","Retention Index":"5.15","PubChem CID":"3050259","KEGG ID":"C17357","mass spectrum":"144.0656"},{"Metabolite":"2-Hydroxypyridine","Retention Index":"2.02","PubChem CID":"8871","KEGG ID":"C02502","mass spectrum":"96.0450"},{"Metabolite":"2-Naphthylamine_1","Retention Index":"8.22","PubChem CID":"7057","KEGG ID":"C02227","mass spectrum":"144.0809"},{"Metabolite":"2-Naphthylamine_2","Retention Index":"7.75","PubChem CID":"7057","KEGG ID":"C02227","mass spectrum":"144.0809"},{"Metabolite":"2-Oxobutanoate_1","Retention Index":"0.80","PubChem CID":"58","KEGG ID":"C00109","mass spectrum":"103.0395"},{"Metabolite":"2-Oxobutanoate_2","Retention Index":"2.15","PubChem CID":"58","KEGG ID":"C00109","mass spectrum":"103.0395"},{"Metabolite":"2-Oxooctadecanoic acid_1","Retention Index":"15.05","PubChem CID":"439332","KEGG ID":"C00869","mass spectrum":"299.2582"},{"Metabolite":"2-Oxooctadecanoic acid_2","Retention Index":"13.07","PubChem CID":"439332","KEGG ID":"C00869","mass spectrum":"299.2582"},{"Metabolite":"2-Phenylacetamide_1","Retention Index":"3.62","PubChem CID":"7680","KEGG ID":"C02505","mass spectrum":"136.0759"},{"Metabolite":"2-Phenylacetamide_2","Retention Index":"8.88","PubChem 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phosphate_2","Retention Index":"6.20","PubChem CID":"792","KEGG ID":"C01267","mass spectrum":"221.0332"},{"Metabolite":"3-(Methylthio)propanoate","Retention Index":"1.23","PubChem CID":"6992044","KEGG ID":"C08276","mass spectrum":"121.0319"},{"Metabolite":"3,3'-Dimethylbisphenol A","Retention Index":"12.50","PubChem CID":"6620","KEGG ID":"C14339","mass spectrum":"257.1537"},{"Metabolite":"3,4-Dihydroxy-L-phenylalanine_1","Retention Index":"6.34","PubChem CID":"6047","KEGG ID":"C00355","mass spectrum":"198.0762"},{"Metabolite":"3,4-Dihydroxy-L-phenylalanine_2","Retention Index":"2.49","PubChem CID":"6047","KEGG ID":"C00355","mass spectrum":"198.0762"},{"Metabolite":"3,4-Dihydroxymandelate_1","Retention Index":"8.85","PubChem CID":"85782","KEGG ID":"C05580","mass spectrum":"185.0446"},{"Metabolite":"3,4-Dihydroxymandelate_2","Retention Index":"7.96","PubChem CID":"85782","KEGG ID":"C05580","mass spectrum":"185.0446"},{"Metabolite":"3,4-Dihydroxyphthalate","Retention 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