{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001874","ANALYSIS_ID":"AN003036","VERSION":"1","CREATED_ON":"July 19, 2021, 11:15 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics analysis of multiple samples","PROJECT_SUMMARY":"Liquid chromatography–high resolution mass spectrometry (LC-HRMS) is the most popular platform for untargeted metabolomics methods, but annotating LC-HRMS data is a long-standing bottleneck that we are facing since years ago in metabolomics research. A wide variety of methods have been established to deal with the annotation issue. To date, however, there is a scarcity of efficient, systematic, and easy-to-handle tools that are tailored for metabolomics and exposome community. Herein, we developed a user-friendly and powerful stand-alone software, MetEx, to enable implementation of classical peak detection-based annotation and a brand-new annotation method based on targeted extraction algorithms. Especially the newly proposed annotation method of targeted extraction can identify more than 2 times more metabolites than traditional peak detection-based annotation methods because it reduces the loss of metabolite signal in the data preprocessing process.","INSTITUTE":"Dalian Institute of Chemical Physics","LABORATORY":"Laboratory of High Resolution Separation/Analysis and Metabonomics","LAST_NAME":"Zheng","FIRST_NAME":"Fujian","ADDRESS":"457 Zhongshan Road Dalian, China 116023, Dalian, Liaoning, 116021, China","EMAIL":"zhengfj@dicp.ac.cn","PHONE":"18698730176"},

"STUDY":{"STUDY_TITLE":"Metabolomics analysis of multiple samples on Agilent 6546-Part 1","STUDY_SUMMARY":"Metabolomics analysis of multiple samples from human, trying to annotate the metabolites in them. Agilent 6546 LC-QTOF was used for metabolomics detection.","INSTITUTE":"Dalian Institute Of Chemical Physics","LABORATORY":"Laboratory of High Resolution Separation/Analysis and Metabonomics","LAST_NAME":"Zheng","FIRST_NAME":"Fujian","ADDRESS":"No. 457 Zhongshan Road, Shahekou District, Dalian, Liaoning Province, China","EMAIL":"zhengfj@dicp.ac.cn","STUDY_TYPE":"Metabolomics","PHONE":"18698730176"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Blood-15V-1",
"Factors":{"Source":"Blood","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-15V-1"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-15V-2",
"Factors":{"Source":"Blood","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-15V-2"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-15V-3",
"Factors":{"Source":"Blood","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-15V-3"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-15V-4",
"Factors":{"Source":"Blood","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-15V-4"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-15V-5",
"Factors":{"Source":"Blood","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-15V-5"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-15V-6",
"Factors":{"Source":"Blood","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-15V-6"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-30V-1",
"Factors":{"Source":"Blood","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-30V-1"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-30V-2",
"Factors":{"Source":"Blood","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-30V-2"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-30V-3",
"Factors":{"Source":"Blood","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-30V-3"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-30V-4",
"Factors":{"Source":"Blood","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-30V-4"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-30V-5",
"Factors":{"Source":"Blood","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-30V-5"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-30V-6",
"Factors":{"Source":"Blood","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-30V-6"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-45V-1",
"Factors":{"Source":"Blood","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-45V-1"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-45V-2",
"Factors":{"Source":"Blood","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-45V-2"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-45V-3",
"Factors":{"Source":"Blood","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-45V-3"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-45V-4",
"Factors":{"Source":"Blood","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-45V-4"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-45V-5",
"Factors":{"Source":"Blood","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-45V-5"}
},
{
"Subject ID":"-",
"Sample ID":"Blood-45V-6",
"Factors":{"Source":"Blood","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Blood-45V-6"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-15V-1",
"Factors":{"Source":"HepG2 cells","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-15V-1"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-15V-2",
"Factors":{"Source":"HepG2 cells","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-15V-2"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-15V-3",
"Factors":{"Source":"HepG2 cells","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-15V-3"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-15V-4",
"Factors":{"Source":"HepG2 cells","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-15V-4"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-15V-5",
"Factors":{"Source":"HepG2 cells","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-15V-5"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-15V-6",
"Factors":{"Source":"HepG2 cells","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-15V-6"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-30V-1",
"Factors":{"Source":"HepG2 cells","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-30V-1"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-30V-2",
"Factors":{"Source":"HepG2 cells","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-30V-2"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-30V-3",
"Factors":{"Source":"HepG2 cells","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-30V-3"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-30V-4",
"Factors":{"Source":"HepG2 cells","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-30V-4"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-30V-5",
"Factors":{"Source":"HepG2 cells","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-30V-5"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-30V-6",
"Factors":{"Source":"HepG2 cells","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-30V-6"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-45V-1",
"Factors":{"Source":"HepG2 cells","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-45V-1"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-45V-2",
"Factors":{"Source":"HepG2 cells","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-45V-2"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-45V-3",
"Factors":{"Source":"HepG2 cells","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-45V-3"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-45V-4",
"Factors":{"Source":"HepG2 cells","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-45V-4"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-45V-5",
"Factors":{"Source":"HepG2 cells","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-45V-5"}
},
{
"Subject ID":"-",
"Sample ID":"HepG2-45V-6",
"Factors":{"Source":"HepG2 cells","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"HepG2-45V-6"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-15V-1",
"Factors":{"Source":"Urine","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-15V-1"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-15V-2",
"Factors":{"Source":"Urine","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-15V-2"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-15V-3",
"Factors":{"Source":"Urine","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-15V-3"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-15V-4",
"Factors":{"Source":"Urine","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-15V-4"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-15V-5",
"Factors":{"Source":"Urine","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-15V-5"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-15V-6",
"Factors":{"Source":"Urine","MS2 CE":"15V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-15V-6"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-30V-1",
"Factors":{"Source":"Urine","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-30V-1"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-30V-2",
"Factors":{"Source":"Urine","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-30V-2"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-30V-3",
"Factors":{"Source":"Urine","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-30V-3"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-30V-4",
"Factors":{"Source":"Urine","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-30V-4"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-30V-5",
"Factors":{"Source":"Urine","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-30V-5"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-30V-6",
"Factors":{"Source":"Urine","MS2 CE":"30V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-30V-6"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-45V-1",
"Factors":{"Source":"Urine","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-45V-1"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-45V-2",
"Factors":{"Source":"Urine","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-45V-2"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-45V-3",
"Factors":{"Source":"Urine","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-45V-3"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-45V-4",
"Factors":{"Source":"Urine","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-45V-4"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-45V-5",
"Factors":{"Source":"Urine","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-45V-5"}
},
{
"Subject ID":"-",
"Sample ID":"Urine-45V-6",
"Factors":{"Source":"Urine","MS2 CE":"45V"},
"Additional sample data":{"batch":"1","RAW_FILE_NAME":"Urine-45V-6"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"NIST SRM 1950 was purchased from NIST, and HepG2 cells were purchased from the Chinese Tissue Culture Collections (CTCC, Shanghai, China). Urine was collected from volunteers.","SAMPLE_TYPE":"Blood (plasma), Urine, HepG2 cells","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"No treatment"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Plasma (NIST SRM 1950): A 240 μL volume of Mix-IS-ACN was added to 60 μL of NIST SRM 1950 for protein precipitation. Then, the sample was vortexed for 60 s and centrifuged for 10 min at 15,000 g and 4 °C. Then, 250 μL of supernatant was transferred to a new centrifuge tube for lyophilization. The residue was reconstituted with 60 μL of 90% H2O/CH3OH (v/v). Urine: A 60 μL sample of urine was centrifuged for 10 min at 15,000 g and 4 °C, and the supernatant was transferred to a new centrifuge tube. Then, 30 μL Mix-IS-MeOH was added to the same centrifuge tube, and the mixture was thoroughly combined on a vortex mixer for 60 s. HepG2: HepG2 cells were purchased from the Chinese Tissue Culture Collections (CTCC, Shanghai, China) and cultured in Dulbecco’s modified Eagle’s medium (DMEM, Gibco) supplemented with 10% fetal bovine serum (FBS, Gibco), 100 IU/ml penicillin and 100 µg/ml streptomycin (Gibco). These cells were cultured at 37 °C in a humidified 5% CO2 atmosphere and treated within 24 hours after the confluence of cells reached 80%. The culture media of the cells was removed, and the cells were washed three times in phosphate-buffered saline (PBS). Then, the cells were quickly frozen in liquid nitrogen and stored at -80 °C before extraction. Then, 1 mL 80% CH3OH/H2O (v/v) was added to the cells, and the cells were scraped with extraction solvent. Both the extract and cell/debris suspension were transferred to a clean tube and thoroughly mixed on a vortex mixer for 120 s. Ultrasonication at 30 Hz for 2 × 10 s was performed. After being allowed to settle for 10 min, the cell extraction solution was centrifuged for 15 min at 15,000 g and 4 °C. Then, 800 μL of supernatant was transferred to a new centrifuge tube for lyophilization. The residue was reconstituted with 40 μL of Mix-IS-MeOH."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1290 Infinity","COLUMN_NAME":"Waters Acquity BEH C8 (100 x 2.1mm, 1.7um)","FLOW_RATE":"0.35 mL/min","COLUMN_TEMPERATURE":"50"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6456 Q-TOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"the capillary voltage was 3.5 kV, the sheath gas temperature and gas temperature were 350 and 325 °C, respectively. Sheath gas flow and gas flow were 11 and 7 L/min, respectively. Nebulizer was set as 35 psi. The data was processed by XCMS, MS-DIAL, MZmine 2 and MetEx."},

"MS_METABOLITE_DATA":{
"Units":"peak area",

"Data":[{"Metabolite":"TRIMETHYLAMINE","Blood-15V-1":"22568","Blood-15V-2":"27929","Blood-15V-3":"24381","Blood-15V-4":"22591","Blood-15V-5":"27409","Blood-15V-6":"27007","Blood-30V-1":"29292","Blood-30V-2":"30402","Blood-30V-3":"32529","Blood-30V-4":"30161","Blood-30V-5":"31524","Blood-30V-6":"30926","Blood-45V-1":"34829","Blood-45V-2":"35563","Blood-45V-3":"31573","Blood-45V-4":"34246","Blood-45V-5":"34399","Blood-45V-6":"33014","HepG2-15V-1":"1692","HepG2-15V-2":"12","HepG2-15V-3":"2097","HepG2-15V-4":"1322","HepG2-15V-5":"928","HepG2-15V-6":"588","HepG2-30V-1":"971","HepG2-30V-2":"2215","HepG2-30V-3":"2228","HepG2-30V-4":"182","HepG2-30V-5":"636","HepG2-30V-6":"447","HepG2-45V-1":"338","HepG2-45V-2":"820","HepG2-45V-3":"1751","HepG2-45V-4":"2451","HepG2-45V-5":"1660","HepG2-45V-6":"354","Urine-15V-1":"2771","Urine-15V-2":"28387","Urine-15V-3":"26072","Urine-15V-4":"24386","Urine-15V-5":"30847","Urine-15V-6":"23277","Urine-30V-1":"26961","Urine-30V-2":"27960","Urine-30V-3":"24643","Urine-30V-4":"29160","Urine-30V-5":"28810","Urine-30V-6":"26673","Urine-45V-1":"29395","Urine-45V-2":"27720","Urine-45V-3":"26229","Urine-45V-4":"29096","Urine-45V-5":"26260","Urine-45V-6":"23791"},{"Metabolite":"ACRYLAMIDE","Blood-15V-1":"0","Blood-15V-2":"174","Blood-15V-3":"576","Blood-15V-4":"0","Blood-15V-5":"0","Blood-15V-6":"311","Blood-30V-1":"0","Blood-30V-2":"507","Blood-30V-3":"250","Blood-30V-4":"0","Blood-30V-5":"873","Blood-30V-6":"400","Blood-45V-1":"626","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"0","Blood-45V-5":"452","Blood-45V-6":"207","HepG2-15V-1":"14027","HepG2-15V-2":"13120","HepG2-15V-3":"13220","HepG2-15V-4":"3775","HepG2-15V-5":"14143","HepG2-15V-6":"3511","HepG2-30V-1":"11113","HepG2-30V-2":"10684","HepG2-30V-3":"9785","HepG2-30V-4":"12246","HepG2-30V-5":"15045","HepG2-30V-6":"11233","HepG2-45V-1":"13955","HepG2-45V-2":"5049","HepG2-45V-3":"2617","HepG2-45V-4":"0","HepG2-45V-5":"0","HepG2-45V-6":"0","Urine-15V-1":"1706","Urine-15V-2":"911","Urine-15V-3":"381","Urine-15V-4":"1475","Urine-15V-5":"104","Urine-15V-6":"173","Urine-30V-1":"343","Urine-30V-2":"2143","Urine-30V-3":"360","Urine-30V-4":"2468","Urine-30V-5":"1393","Urine-30V-6":"1610","Urine-45V-1":"3113","Urine-45V-2":"2200","Urine-45V-3":"997","Urine-45V-4":"0","Urine-45V-5":"3330","Urine-45V-6":"2808"},{"Metabolite":"BUTANAL","Blood-15V-1":"6892","Blood-15V-2":"6692","Blood-15V-3":"9229","Blood-15V-4":"8049","Blood-15V-5":"10011","Blood-15V-6":"8257","Blood-30V-1":"9730","Blood-30V-2":"8679","Blood-30V-3":"9746","Blood-30V-4":"8785","Blood-30V-5":"8962","Blood-30V-6":"9705","Blood-45V-1":"10406","Blood-45V-2":"10235","Blood-45V-3":"11748","Blood-45V-4":"11895","Blood-45V-5":"11722","Blood-45V-6":"11419","HepG2-15V-1":"229","HepG2-15V-2":"14","HepG2-15V-3":"463","HepG2-15V-4":"85","HepG2-15V-5":"38","HepG2-15V-6":"146","HepG2-30V-1":"1878","HepG2-30V-2":"331","HepG2-30V-3":"385","HepG2-30V-4":"2817","HepG2-30V-5":"240","HepG2-30V-6":"286","HepG2-45V-1":"3266","HepG2-45V-2":"241","HepG2-45V-3":"190","HepG2-45V-4":"0","HepG2-45V-5":"8","HepG2-45V-6":"0","Urine-15V-1":"2170","Urine-15V-2":"3165","Urine-15V-3":"370","Urine-15V-4":"154","Urine-15V-5":"133","Urine-15V-6":"288","Urine-30V-1":"1509","Urine-30V-2":"2868","Urine-30V-3":"16","Urine-30V-4":"155","Urine-30V-5":"2422","Urine-30V-6":"380","Urine-45V-1":"370","Urine-45V-2":"140","Urine-45V-3":"313","Urine-45V-4":"268","Urine-45V-5":"4325","Urine-45V-6":"308"},{"Metabolite":"TRIMETHYLAMINE 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MS2:NCGC00381097-01![(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 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MS2:[(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 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[M+H]+;","Blood-15V-1":"0","Blood-15V-2":"0","Blood-15V-3":"265","Blood-15V-4":"56","Blood-15V-5":"0","Blood-15V-6":"220","Blood-30V-1":"0","Blood-30V-2":"677","Blood-30V-3":"8","Blood-30V-4":"0","Blood-30V-5":"257","Blood-30V-6":"192","Blood-45V-1":"15","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"0","Blood-45V-5":"0","Blood-45V-6":"500","HepG2-15V-1":"0","HepG2-15V-2":"0","HepG2-15V-3":"0","HepG2-15V-4":"0","HepG2-15V-5":"0","HepG2-15V-6":"0","HepG2-30V-1":"0","HepG2-30V-2":"0","HepG2-30V-3":"0","HepG2-30V-4":"0","HepG2-30V-5":"0","HepG2-30V-6":"0","HepG2-45V-1":"0","HepG2-45V-2":"0","HepG2-45V-3":"0","HepG2-45V-4":"0","HepG2-45V-5":"200","HepG2-45V-6":"0","Urine-15V-1":"0","Urine-15V-2":"0","Urine-15V-3":"0","Urine-15V-4":"0","Urine-15V-5":"0","Urine-15V-6":"0","Urine-30V-1":"0","Urine-30V-2":"0","Urine-30V-3":"0","Urine-30V-4":"0","Urine-30V-5":"0","Urine-30V-6":"0","Urine-45V-1":"0","Urine-45V-2":"0","Urine-45V-3":"0","Urine-45V-4":"0","Urine-45V-5":"0","Urine-45V-6":"265"},{"Metabolite":"w/o MS2:3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid","Blood-15V-1":"0","Blood-15V-2":"0","Blood-15V-3":"0","Blood-15V-4":"0","Blood-15V-5":"0","Blood-15V-6":"0","Blood-30V-1":"0","Blood-30V-2":"0","Blood-30V-3":"0","Blood-30V-4":"0","Blood-30V-5":"0","Blood-30V-6":"0","Blood-45V-1":"0","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"0","Blood-45V-5":"0","Blood-45V-6":"0","HepG2-15V-1":"106448","HepG2-15V-2":"89413","HepG2-15V-3":"86248","HepG2-15V-4":"67951","HepG2-15V-5":"100041","HepG2-15V-6":"80377","HepG2-30V-1":"69611","HepG2-30V-2":"75388","HepG2-30V-3":"79741","HepG2-30V-4":"59276","HepG2-30V-5":"50695","HepG2-30V-6":"59970","HepG2-45V-1":"58103","HepG2-45V-2":"46831","HepG2-45V-3":"20764","HepG2-45V-4":"1497","HepG2-45V-5":"1138","HepG2-45V-6":"1053","Urine-15V-1":"0","Urine-15V-2":"0","Urine-15V-3":"0","Urine-15V-4":"0","Urine-15V-5":"0","Urine-15V-6":"0","Urine-30V-1":"0","Urine-30V-2":"0","Urine-30V-3":"0","Urine-30V-4":"0","Urine-30V-5":"0","Urine-30V-6":"0","Urine-45V-1":"0","Urine-45V-2":"0","Urine-45V-3":"304","Urine-45V-4":"0","Urine-45V-5":"0","Urine-45V-6":"0"},{"Metabolite":"w/o MS2:[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate","Blood-15V-1":"0","Blood-15V-2":"0","Blood-15V-3":"0","Blood-15V-4":"0","Blood-15V-5":"190","Blood-15V-6":"0","Blood-30V-1":"0","Blood-30V-2":"0","Blood-30V-3":"0","Blood-30V-4":"0","Blood-30V-5":"0","Blood-30V-6":"0","Blood-45V-1":"0","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"0","Blood-45V-5":"0","Blood-45V-6":"0","HepG2-15V-1":"123010","HepG2-15V-2":"111593","HepG2-15V-3":"93096","HepG2-15V-4":"114656","HepG2-15V-5":"98657","HepG2-15V-6":"99356","HepG2-30V-1":"109770","HepG2-30V-2":"116921","HepG2-30V-3":"94533","HepG2-30V-4":"84135","HepG2-30V-5":"75359","HepG2-30V-6":"63473","HepG2-45V-1":"82040","HepG2-45V-2":"77760","HepG2-45V-3":"37542","HepG2-45V-4":"7662","HepG2-45V-5":"1921","HepG2-45V-6":"736","Urine-15V-1":"0","Urine-15V-2":"0","Urine-15V-3":"0","Urine-15V-4":"0","Urine-15V-5":"0","Urine-15V-6":"0","Urine-30V-1":"0","Urine-30V-2":"0","Urine-30V-3":"0","Urine-30V-4":"0","Urine-30V-5":"0","Urine-30V-6":"0","Urine-45V-1":"0","Urine-45V-2":"0","Urine-45V-3":"0","Urine-45V-4":"0","Urine-45V-5":"0","Urine-45V-6":"0"},{"Metabolite":"w/o MS2:NCGC00384722-02!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000849045]","Blood-15V-1":"0","Blood-15V-2":"0","Blood-15V-3":"0","Blood-15V-4":"73","Blood-15V-5":"0","Blood-15V-6":"0","Blood-30V-1":"0","Blood-30V-2":"0","Blood-30V-3":"0","Blood-30V-4":"9","Blood-30V-5":"0","Blood-30V-6":"0","Blood-45V-1":"0","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"0","Blood-45V-5":"0","Blood-45V-6":"0","HepG2-15V-1":"42283","HepG2-15V-2":"38455","HepG2-15V-3":"28940","HepG2-15V-4":"31818","HepG2-15V-5":"30813","HepG2-15V-6":"27156","HepG2-30V-1":"23576","HepG2-30V-2":"30086","HepG2-30V-3":"21258","HepG2-30V-4":"20693","HepG2-30V-5":"15679","HepG2-30V-6":"19770","HepG2-45V-1":"15963","HepG2-45V-2":"14225","HepG2-45V-3":"12223","HepG2-45V-4":"0","HepG2-45V-5":"811","HepG2-45V-6":"0","Urine-15V-1":"0","Urine-15V-2":"0","Urine-15V-3":"0","Urine-15V-4":"0","Urine-15V-5":"0","Urine-15V-6":"0","Urine-30V-1":"0","Urine-30V-2":"377","Urine-30V-3":"26","Urine-30V-4":"0","Urine-30V-5":"456","Urine-30V-6":"242","Urine-45V-1":"0","Urine-45V-2":"0","Urine-45V-3":"0","Urine-45V-4":"0","Urine-45V-5":"0","Urine-45V-6":"0"},{"Metabolite":"w/o MS2:[3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate","Blood-15V-1":"0","Blood-15V-2":"0","Blood-15V-3":"0","Blood-15V-4":"0","Blood-15V-5":"0","Blood-15V-6":"0","Blood-30V-1":"198","Blood-30V-2":"0","Blood-30V-3":"0","Blood-30V-4":"0","Blood-30V-5":"0","Blood-30V-6":"0","Blood-45V-1":"0","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"0","Blood-45V-5":"0","Blood-45V-6":"0","HepG2-15V-1":"46220","HepG2-15V-2":"39269","HepG2-15V-3":"42043","HepG2-15V-4":"34658","HepG2-15V-5":"26677","HepG2-15V-6":"37034","HepG2-30V-1":"33193","HepG2-30V-2":"28078","HepG2-30V-3":"21627","HepG2-30V-4":"20470","HepG2-30V-5":"13744","HepG2-30V-6":"15183","HepG2-45V-1":"19788","HepG2-45V-2":"21302","HepG2-45V-3":"13011","HepG2-45V-4":"1424","HepG2-45V-5":"89","HepG2-45V-6":"8","Urine-15V-1":"0","Urine-15V-2":"0","Urine-15V-3":"0","Urine-15V-4":"0","Urine-15V-5":"0","Urine-15V-6":"0","Urine-30V-1":"0","Urine-30V-2":"0","Urine-30V-3":"0","Urine-30V-4":"0","Urine-30V-5":"0","Urine-30V-6":"0","Urine-45V-1":"0","Urine-45V-2":"0","Urine-45V-3":"8","Urine-45V-4":"0","Urine-45V-5":"0","Urine-45V-6":"0"},{"Metabolite":"w/o MS2:(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0??,???.0???,???.0????,?????]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol","Blood-15V-1":"3868","Blood-15V-2":"5130","Blood-15V-3":"6439","Blood-15V-4":"6068","Blood-15V-5":"4542","Blood-15V-6":"5967","Blood-30V-1":"3596","Blood-30V-2":"4946","Blood-30V-3":"5230","Blood-30V-4":"4994","Blood-30V-5":"4638","Blood-30V-6":"6419","Blood-45V-1":"4888","Blood-45V-2":"4985","Blood-45V-3":"3728","Blood-45V-4":"4571","Blood-45V-5":"6234","Blood-45V-6":"4047","HepG2-15V-1":"0","HepG2-15V-2":"0","HepG2-15V-3":"0","HepG2-15V-4":"0","HepG2-15V-5":"12","HepG2-15V-6":"0","HepG2-30V-1":"427","HepG2-30V-2":"0","HepG2-30V-3":"0","HepG2-30V-4":"0","HepG2-30V-5":"0","HepG2-30V-6":"0","HepG2-45V-1":"0","HepG2-45V-2":"0","HepG2-45V-3":"0","HepG2-45V-4":"0","HepG2-45V-5":"0","HepG2-45V-6":"0","Urine-15V-1":"0","Urine-15V-2":"0","Urine-15V-3":"0","Urine-15V-4":"36","Urine-15V-5":"0","Urine-15V-6":"0","Urine-30V-1":"0","Urine-30V-2":"0","Urine-30V-3":"0","Urine-30V-4":"0","Urine-30V-5":"0","Urine-30V-6":"0","Urine-45V-1":"0","Urine-45V-2":"0","Urine-45V-3":"32","Urine-45V-4":"0","Urine-45V-5":"0","Urine-45V-6":"0"},{"Metabolite":"w/o MS2:NCGC00381008-01_C58H96O27_alpha-L-Arabinopyranoside, (3beta,5xi,9xi,16alpha,18xi)-13,28-epoxy-23-hydroxy-16-(pentopyranosyloxy)oleanan-3-yl O-beta-D-glucopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->2)]-","Blood-15V-1":"0","Blood-15V-2":"309","Blood-15V-3":"0","Blood-15V-4":"0","Blood-15V-5":"0","Blood-15V-6":"0","Blood-30V-1":"0","Blood-30V-2":"0","Blood-30V-3":"0","Blood-30V-4":"0","Blood-30V-5":"0","Blood-30V-6":"0","Blood-45V-1":"0","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"0","Blood-45V-5":"0","Blood-45V-6":"0","HepG2-15V-1":"0","HepG2-15V-2":"0","HepG2-15V-3":"344","HepG2-15V-4":"0","HepG2-15V-5":"0","HepG2-15V-6":"0","HepG2-30V-1":"0","HepG2-30V-2":"0","HepG2-30V-3":"0","HepG2-30V-4":"0","HepG2-30V-5":"0","HepG2-30V-6":"0","HepG2-45V-1":"0","HepG2-45V-2":"0","HepG2-45V-3":"0","HepG2-45V-4":"0","HepG2-45V-5":"0","HepG2-45V-6":"0","Urine-15V-1":"248","Urine-15V-2":"0","Urine-15V-3":"206","Urine-15V-4":"0","Urine-15V-5":"0","Urine-15V-6":"0","Urine-30V-1":"0","Urine-30V-2":"0","Urine-30V-3":"0","Urine-30V-4":"0","Urine-30V-5":"0","Urine-30V-6":"0","Urine-45V-1":"0","Urine-45V-2":"190","Urine-45V-3":"226","Urine-45V-4":"0","Urine-45V-5":"0","Urine-45V-6":"260"},{"Metabolite":"w/o MS2:NCGC00380544-01![5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate","Blood-15V-1":"12","Blood-15V-2":"0","Blood-15V-3":"0","Blood-15V-4":"70","Blood-15V-5":"102","Blood-15V-6":"0","Blood-30V-1":"0","Blood-30V-2":"0","Blood-30V-3":"7","Blood-30V-4":"0","Blood-30V-5":"8","Blood-30V-6":"0","Blood-45V-1":"0","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"192","Blood-45V-5":"10","Blood-45V-6":"0","HepG2-15V-1":"0","HepG2-15V-2":"0","HepG2-15V-3":"0","HepG2-15V-4":"0","HepG2-15V-5":"0","HepG2-15V-6":"0","HepG2-30V-1":"0","HepG2-30V-2":"0","HepG2-30V-3":"168","HepG2-30V-4":"0","HepG2-30V-5":"0","HepG2-30V-6":"0","HepG2-45V-1":"371","HepG2-45V-2":"0","HepG2-45V-3":"0","HepG2-45V-4":"0","HepG2-45V-5":"0","HepG2-45V-6":"0","Urine-15V-1":"0","Urine-15V-2":"0","Urine-15V-3":"0","Urine-15V-4":"267","Urine-15V-5":"0","Urine-15V-6":"196","Urine-30V-1":"0","Urine-30V-2":"0","Urine-30V-3":"0","Urine-30V-4":"0","Urine-30V-5":"0","Urine-30V-6":"0","Urine-45V-1":"0","Urine-45V-2":"0","Urine-45V-3":"215","Urine-45V-4":"0","Urine-45V-5":"0","Urine-45V-6":"0"},{"Metabolite":"w/o MS2:[(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate","Blood-15V-1":"0","Blood-15V-2":"0","Blood-15V-3":"0","Blood-15V-4":"0","Blood-15V-5":"205","Blood-15V-6":"0","Blood-30V-1":"0","Blood-30V-2":"201","Blood-30V-3":"0","Blood-30V-4":"0","Blood-30V-5":"0","Blood-30V-6":"0","Blood-45V-1":"0","Blood-45V-2":"0","Blood-45V-3":"0","Blood-45V-4":"0","Blood-45V-5":"0","Blood-45V-6":"0","HepG2-15V-1":"6720","HepG2-15V-2":"4076","HepG2-15V-3":"212","HepG2-15V-4":"193","HepG2-15V-5":"4822","HepG2-15V-6":"4879","HepG2-30V-1":"4587","HepG2-30V-2":"2048","HepG2-30V-3":"1953","HepG2-30V-4":"3573","HepG2-30V-5":"6900","HepG2-30V-6":"1687","HepG2-45V-1":"3758","HepG2-45V-2":"6197","HepG2-45V-3":"1544","HepG2-45V-4":"441","HepG2-45V-5":"998","HepG2-45V-6":"0","Urine-15V-1":"469","Urine-15V-2":"318","Urine-15V-3":"260","Urine-15V-4":"0","Urine-15V-5":"0","Urine-15V-6":"0","Urine-30V-1":"0","Urine-30V-2":"0","Urine-30V-3":"435","Urine-30V-4":"0","Urine-30V-5":"205","Urine-30V-6":"0","Urine-45V-1":"0","Urine-45V-2":"221","Urine-45V-3":"320","Urine-45V-4":"0","Urine-45V-5":"207","Urine-45V-6":"0"},{"Metabolite":"w/o MS2:[5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 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MS2:Rosuvastatin-CoA; (Acyl-CoA); 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identifiers":"NA"},{"Metabolite":"Leucine_Enkephalin","retention index":"6.585","quantitated m/z":"556.27631","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"C18 Dihydroceramide (d18:0/18:0)","retention index":"24.145","quantitated m/z":"568.5672","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"Biliverdin","retention index":"11.037","quantitated m/z":"583.25427","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"N-C18:0 Phytoceramide","retention index":"23.465","quantitated m/z":"584.56158","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"Deoxykhivorin","retention index":"17.682","quantitated m/z":"593.27618","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"Stercobilin","retention index":"8.093","quantitated m/z":"595.34875","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"Glutathione oxidized","retention index":"1.105","quantitated m/z":"613.15948","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide","retention index":"25.125","quantitated m/z":"630.6192","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"Voacamine","retention index":"15.321","quantitated m/z":"703.38629","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"SPHINGOMYELIN","retention index":"22.424","quantitated m/z":"731.60626","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"alpha-Hederin","retention index":"6.199","quantitated m/z":"749.45703","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"PC(16:0/18:1(9Z))","retention index":"23.268","quantitated m/z":"760.58545","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate","retention index":"23.824","quantitated m/z":"762.60046","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"FAD","retention index":"3.176","quantitated m/z":"786.16498","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"Flavin??adenine??dinucleotide","retention index":"3.25","quantitated m/z":"786.16559","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid","retention index":"12.576","quantitated m/z":"799.51215","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"PC 17:0-20:3-d5_ISTD","retention index":"29.171","quantitated m/z":"802.6308","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid","retention index":"13.727","quantitated m/z":"807.57422","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid","retention index":"10.628","quantitated m/z":"817.58215","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid","retention index":"10.279","quantitated m/z":"817.58264","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"hyocholic acid","retention index":"11.612","quantitated m/z":"817.58264","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"Cholic acid","retention index":"11.678","quantitated m/z":"834.60962","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid","retention index":"12.152","quantitated m/z":"839.56421","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid","retention index":"8.617","quantitated m/z":"849.57245","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"TAG(50:1)","retention index":"25.623","quantitated m/z":"850.78613","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"HP-921; CE30; DDA; WAVNXLRSYAMQNY-UHFFFAOYSA-N","retention index":"0.522","quantitated m/z":"922.00977","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid","retention index":"10.897","quantitated m/z":"943.52594","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"2-((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enamido)ethane-1-sulfonic acid","retention index":"8.532","quantitated m/z":"1027.55969","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"2-((R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid","retention index":"9.54","quantitated m/z":"1031.59033","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00381097-01![(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate","retention index":"7.623","quantitated m/z":"1139.48462","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Rivulariapeptolide 1121","retention index":"7.626","quantitated m/z":"1139.63721","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Lubiprostone-CoA; (Acyl-CoA); [M+H]+;","retention index":"6.532","quantitated m/z":"1140.33984","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Treprostinil-CoA; (Acyl-CoA); [M+H]+;","retention index":"7.634","quantitated m/z":"1140.34888","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Massetolide A (WLIP/Viscosin/Massetolide molecular family)","retention index":"6.557","quantitated m/z":"1140.69824","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:yessotoxin","retention index":"6.55","quantitated m/z":"1141.47498","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00180313-02![17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate","retention index":"15.063","quantitated m/z":"1141.54504","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:gramicidin S","retention index":"7.284","quantitated m/z":"1141.72034","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE-CoA; (Acyl-CoA); [M+H]+;","retention index":"7.275","quantitated m/z":"1142.2218","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00380765-01_C53H88O25_","retention index":"9.837","quantitated m/z":"1142.59631","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00384810-01! [IIN-based on: CCMSLIB00000847964]","retention index":"9.844","quantitated m/z":"1142.73572","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:DrugBank-DB03207-CoA; (Acyl-CoA); [M+H]+;","retention index":"7.309","quantitated m/z":"1143.22156","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:(2S,3S,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0??,?????.0???,?????.0???,?????.0???,????]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid","retention index":"4.079","quantitated m/z":"1143.53674","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00385357-01_C54H88O24_(3beta,5xi,9xi,13alpha,16alpha,18xi,22alpha)-3-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,23-dihydroxy-13,28-epoxyoleanan-22-yl acetate","retention index":"6.551","quantitated m/z":"1143.55383","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:DrugBank-DB03004-CoA; (Acyl-CoA); [M+H]+;","retention index":"6.555","quantitated m/z":"1145.19104","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00384624-01_C55H84O25_4-O-Acetyl-6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-1-O-[(2beta,3beta,5xi,9xi)-3-(beta-D-glucopyranuronosyloxy)-2,23-dihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose","retention index":"6.544","quantitated m/z":"1145.54602","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00169399-03!(2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid [IIN-based on: CCMSLIB00000845398]","retention index":"4.796","quantitated m/z":"1145.75354","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol","retention index":"6.555","quantitated m/z":"1147.53442","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid","retention index":"16.441","quantitated m/z":"1147.74438","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:S-Adenosylmethionine-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.435","quantitated m/z":"1149.25586","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:SR11254-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.373","quantitated m/z":"1151.30664","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:DP7","retention index":"9.437","quantitated m/z":"1153.39014","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Escin","retention index":"9.445","quantitated m/z":"1153.47974","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Spectra matches to compound Massetolide B (WLIP/Viscosin/Massetolide molecular family)","retention index":"7.922","quantitated m/z":"1154.71802","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:TAG EST 70:4; 16:0-(9-O-18:0)/18:2/18:2; [M+NH4]+; CE 20V","retention index":"9.821","quantitated m/z":"1155.03198","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Lisinopril-CoA; (Acyl-CoA); [M+H]+;","retention index":"4.631","quantitated m/z":"1155.34094","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Rivulariapeptolide 1155","retention index":"15.218","quantitated m/z":"1156.59131","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate","retention index":"7.86","quantitated m/z":"1159.47803","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Darusentan-CoA; (Acyl-CoA); [M+H]+;","retention index":"7.339","quantitated m/z":"1160.25305","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00180545-03!","retention index":"7.195","quantitated m/z":"1160.61511","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Lintitript-CoA; (Acyl-CoA); [M+H]+;","retention index":"12.263","quantitated m/z":"1161.15649","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:(3??,5??,9??,16??,18??,22??)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-??-L-mannopyranosyl-(1->2)-??-D-galactopyranosyl-(1->3)-[??-D-glucopyranosyl-(1->2)]-??-D-glucopyran osiduronic acid","retention index":"14.589","quantitated m/z":"1161.57507","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:CHEBI:52976; (Acyl-CoA); [M+H]+;","retention index":"14.014","quantitated m/z":"1162.50232","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:[(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate","retention index":"7.575","quantitated m/z":"1163.48059","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:PFSM-ammonio; [C26H22F33N2O7S2]+","retention index":"23.498","quantitated m/z":"1164.02856","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Rivulariapeptolide 1185","retention index":"15.811","quantitated m/z":"1168.61963","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:S-Octylglutathione-CoA; (Acyl-CoA); [M+H]+;","retention index":"22.107","quantitated m/z":"1169.3175","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid","retention index":"9.758","quantitated m/z":"1169.51355","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.315","quantitated m/z":"1172.1886","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:MOXALACTAM (HYDROLYZED)-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.356","quantitated m/z":"1172.20349","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00386067-01!2-[2-(19-acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid [IIN-based on: CCMSLIB00000846988]","retention index":"7.685","quantitated m/z":"1175.74084","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:ManXylManGlcNAcFucGlcNAc","retention index":"9.88","quantitated m/z":"1176.00195","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:PubChem CID: 44580202; (Acyl-CoA); [M+H]+;","retention index":"9.872","quantitated m/z":"1176.30371","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Pemetrexed-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.84","quantitated m/z":"1177.26111","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:DrugBank-DB03417-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.819","quantitated m/z":"1177.3606","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Sp-722-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.628","quantitated m/z":"1178.20178","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:PF-00356231-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.405","quantitated m/z":"1178.23669","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:PubChem CID: 44580194; (Acyl-CoA); [M+H]+;","retention index":"9.422","quantitated m/z":"1180.28369","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:3,5-Diiodotyrosine-CoA; (Acyl-CoA); [M+H]+;","retention index":"13.466","quantitated m/z":"1182.97729","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:LY374571-CoA; (Acyl-CoA); [M+H]+;","retention index":"8.002","quantitated m/z":"1183.24084","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Glutathionylspermidine-CoA; (Acyl-CoA); [M+H]+;","retention index":"22.602","quantitated m/z":"1184.34485","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:FT-thioether; C27H18F37NO4S2","retention index":"24.727","quantitated m/z":"1186.01343","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Stenothricin I","retention index":"16.794","quantitated m/z":"1188.65649","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Dihydrofolic Acid-CoA; (Acyl-CoA); [M+H]+;","retention index":"8.32","quantitated m/z":"1193.26794","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Malonyl-ginsenoside Rb1","retention index":"15.153","quantitated m/z":"1195.61145","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:1-Menaphthyl Glutathione Conjugate-CoA; (Acyl-CoA); [M+H]+;","retention index":"7.345","quantitated m/z":"1197.25439","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:2-[4-(16-{[4-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0??,???.0???,???.0????,?????]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","retention index":"10.034","quantitated m/z":"1197.5874","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Irganox1010","retention index":"24.245","quantitated m/z":"1199.77258","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:CYCLOSPORINE","retention index":"9.757","quantitated m/z":"1200.83496","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Kurahamide B","retention index":"10.355","quantitated m/z":"1201.49658","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Repaglinide-CoA; (Acyl-CoA); [M+H]+;","retention index":"23.465","quantitated m/z":"1202.38367","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Cefixime-CoA; (Acyl-CoA); [M+H]+;","retention index":"10.382","quantitated m/z":"1203.14685","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Cefazolin-CoA; (Acyl-CoA); [M+H]+;","retention index":"23.568","quantitated m/z":"1204.13647","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate","retention index":"10.354","quantitated m/z":"1205.50208","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid","retention index":"10.361","quantitated m/z":"1205.56824","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00385746-01_C59H96O25_beta-D-Glucopyranose, 4-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(3beta,5xi,9xi)-3-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy]-28-oxoolean-12-en-28-yl]-","retention index":"10.339","quantitated m/z":"1205.62634","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Leucinostatin Y","retention index":"7.285","quantitated m/z":"1205.7655","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Man3GlcNAcFucGlcNAc","retention index":"10.368","quantitated m/z":"1206.99951","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Cefotaxime Group-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.863","quantitated m/z":"1207.1842","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00384620-01_C60H96O23_(3beta,9xi,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate","retention index":"10.353","quantitated m/z":"1207.61865","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Raltitrexed-CoA; (Acyl-CoA); [M+H]+;","retention index":"7.328","quantitated m/z":"1208.23718","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:CHEBI:28533; (Acyl-CoA); [M+H]+;","retention index":"7.653","quantitated m/z":"1212.44128","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Methylumbelliferyl Sialic Acid-CoA; (Acyl-CoA); [M+H]+;","retention index":"7.329","quantitated m/z":"1217.25781","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:THC-CoA Analogue, 7; (Acyl-CoA); [M+H]+;","retention index":"7.587","quantitated m/z":"1218.43958","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Sp7343-Sp7964-CoA; (Acyl-CoA); [M+H]+;","retention index":"20.965","quantitated m/z":"1219.25269","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid","retention index":"7.623","quantitated m/z":"1219.53381","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate","retention index":"7.628","quantitated m/z":"1219.60974","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00384722-02!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000849045]","retention index":"7.63","quantitated m/z":"1221.38196","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:[3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate","retention index":"7.624","quantitated m/z":"1221.61108","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0??,???.0???,???.0????,?????]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol","retention index":"17.991","quantitated m/z":"1223.448","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00381008-01_C58H96O27_alpha-L-Arabinopyranoside, (3beta,5xi,9xi,16alpha,18xi)-13,28-epoxy-23-hydroxy-16-(pentopyranosyloxy)oleanan-3-yl O-beta-D-glucopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->2)]-","retention index":"6.552","quantitated m/z":"1223.60767","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00380544-01![5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate","retention index":"16.897","quantitated m/z":"1224.6449","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:[(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate","retention index":"10.453","quantitated m/z":"1228.5708","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:[5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate","retention index":"6.557","quantitated m/z":"1229.59375","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:Rosuvastatin-CoA; (Acyl-CoA); [M+H]+;","retention index":"6.543","quantitated m/z":"1231.2854","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:10-Formyl-5,8,10-Trideazafolic Acid-CoA; (Acyl-CoA); [M+H]+;","retention index":"19.874","quantitated m/z":"1232.25171","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00381072-01_C59H92O27_(3beta,5xi,9xi,15alpha,16alpha,21beta,22alpha)-22-Acetoxy-15,16,28-trihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl alpha-L-arabinopyranosyl-(1->3)-alpha-L-arabinopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid","retention index":"6.542","quantitated m/z":"1233.58337","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:(3??,5??,9??,16??,18??)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-??-L-mannopyranosyl-(1->2)-??-D-galactopyranosyl-(1->3)-[??-D-xylopyranosyl-(1->4)-??-D-glucopyranosyl-(1->2)]-??-D-g lucopyranosiduronic acid","retention index":"9.323","quantitated m/z":"1237.62109","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:(4-Hydroxymaltosephenyl)Glycine-CoA; (Acyl-CoA); [M+H]+;","retention index":"21.003","quantitated m/z":"1241.27954","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr-CoA; (Acyl-CoA); [M+H]+;","retention index":"9.404","quantitated m/z":"1242.27905","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:CID11286315; (Acyl-CoA); [M+H]+;","retention index":"9.38","quantitated m/z":"1242.46277","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:NCGC00385241-01_C59H96O26_6-Deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-{(2beta,3beta,5xi,9xi,16alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2,16,23-trihydroxy-28-oxoolean-12-en-28-yl}-beta-D-galactopyranose","retention index":"9.368","quantitated m/z":"1243.60938","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:C33:0-CoA; (Acyl-CoA); [M+H]+;","retention index":"4.88","quantitated m/z":"1244.62537","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:CL(57:3)","retention index":"9.321","quantitated m/z":"1247.8009","KEGG":"NA","PubChem identifiers":"NA"},{"Metabolite":"w/o MS2:PFSA-perfluoroalkyl_branched_C3; C23HF47O3S","retention index":"23.292","quantitated m/z":"1248.87817","KEGG":"NA","PubChem identifiers":"NA"}]
}

}