{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003027","ANALYSIS_ID":"AN004963","VERSION":"1","CREATED_ON":"December 26, 2023, 12:02 am"},

"PROJECT":{"PROJECT_TITLE":"NMR- and MS-based omics reveal characteristic metabolome atlas and optimize biofluid earlydiagnostic biomarkers for esophageal squamous cell carcinoma","PROJECT_SUMMARY":"Metabolic changes precede malignant histology. However, it remains unclear whether detectable characteristic metabolome exists in esophageal squamous cell carcinoma (ESCC) tissues and biofluids for early diagnosis. We conducted NMR- and MS-based metabolomics on 1,153 matched ESCC tissues, normal mucosae, pre- and one-week post-operative sera and urines from 560 participants across three hospitals, with machine learning, logistic regression and WGCNA. Aberrations in ''alanine, aspartate and glutamate metabolism'' proved to be prevalent throughout the ESCC evolution, and were reflected in 16 serum and 10 urine metabolic signatures that were consistently identified by NMR and MS in both discovery and validation sets. NMR-based simplified panels of any five serum or urine metabolites outperformed clinical serological tumor markers (AUC = 0.984 and 0.930, respectively), and were effective in distinguishing early-stage ESCC in test set (serum accuracy = 0.994, urine accuracy = 0.879). Collectively, NMR-based biofluid screening can reveal characteristic metabolic events of ESCC and be feasible for early detection (ChiCTR2300073613).","INSTITUTE":"Radiology Department, Second Affiliated Hospital, Shantou University Medical College, Shantou","LAST_NAME":"Lin","FIRST_NAME":"Yan","ADDRESS":"No. 69, Dongxia North Road, Shantou, Guangdong, China","EMAIL":"994809889@qq.com","PHONE":"+86 18823992148"},

"STUDY":{"STUDY_TITLE":"NMR- and MS-based omics reveal characteristic metabolome atlas and optimize biofluid earlydiagnostic biomarkers for esophageal squamous cell carcinoma (part-Ⅳ)","STUDY_SUMMARY":"Metabolic changes precede malignant histology. However, it remains unclear whether detectable characteristic metabolome exists in esophageal squamous cell carcinoma (ESCC) tissues and biofluids for early diagnosis. We conducted NMR- and MS-based metabolomics on 1,153 matched ESCC tissues, normal mucosae, pre- and one-week post-operative sera and urines from 560 participants across three hospitals, with machine learning, logistic regression and WGCNA. Aberrations in ''alanine, aspartate and glutamate metabolism'' proved to be prevalent throughout the ESCC evolution, and were reflected in 16 serum and 10 urine metabolic signatures that were consistently identified by NMR and MS in both discovery and validation sets. NMR-based simplified panels of any five serum or urine metabolites outperformed clinical serological tumor markers (AUC = 0.984 and 0.930, respectively), and were effective in distinguishing early-stage ESCC in test set (serum accuracy = 0.994, urine accuracy = 0.879). Collectively, NMR-based biofluid screening can reveal characteristic metabolic events of ESCC and be feasible for early detection (ChiCTR2300073613).","INSTITUTE":"Radiology Department, Second Affiliated Hospital, Shantou University Medical College, Shantou","LAST_NAME":"Lin","FIRST_NAME":"Yan","ADDRESS":"No. 69, Dongxia North Road, Shantou, Guangdong, China","EMAIL":"994809889@qq.com","PHONE":"+86 18823992148"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)",
"Factors":{"Fator":"Early stage ESCC"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)",
"Factors":{"Fator":"Normal tissue"},
"Additional sample data":{"RAW_FILE_NAME":"Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Tissue samples, including tumor and normal areas 5 cm away, were obtained under the guidance of experienced pathologists without compromising the patients'' pathology examinations. The collected tissue was rinsed with PBS to avoid contamination, excess moisture was removed, and it was rapidly frozen in liquid nitrogen to arrest enzymatic or chemical reactions. Samples were stored at −80°C until metabolite extraction.","COLLECTION_PROTOCOL_FILENAME":"Tissue_collection_uploaded.pdf","SAMPLE_TYPE":"Tissue","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"None"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"For LC/MS-MS, 1000 μL of acetonitrile-methanol-H2O (2:2:1, containing isotope internal standards) was added to 50 mg samples. The samples were then homogenized, sonicated, and this process was repeated three times. After incubating the samples at -40 °C for 2 h, they were centrifuged at 12,000 rpm for 15 min at 4 °C. Subsequently, 800 μL of supernatant from each sample was transferred to a new EP tube and dried using a centrifugal concentrator. Next, 160 μL of 60% acetonitrile was added to reconstitute the dried samples. The mixture was vortexed for 30 s, and sonicated in an ice-water bath for 5 mins, followed by centrifugation at 12,000 rpm for 15 mins at 4 °C. Finally, 100 μL of supernatant from each sample was transferred into glass vials for LC-MS/MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Waters Acquity H-Class","COLUMN_NAME":"Waters ACQUITY UPLC BEH HILIC (150 x 2.1mm,1.7um)","SOLVENT_A":"ddH2O:Acetonitrile=8:2, 10 mmol/LAmmonium acetate","SOLVENT_B":"Acetonitrile:ddH2O=9:1, 10 mmol/LAmmonium acetate","FLOW_GRADIENT":"85% (vol/vol) B: 0.0 min, 85% B to 30% B:3.0 min, 30% B to 2% B:12.0 min, 2% B:15.0 min, 2% B to 85% B: 16.0 min, 85%: 23.0 min","FLOW_RATE":"Approximately 350–400 µl/min (back pressure should not exceed ~3,000 p.s.i. at 2% (vol/vol) B)","COLUMN_TEMPERATURE":"475°C"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 6500 QTrap","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"All the MS data acquisition and quantitative analysis of target compounds in this project were completed by SCIEX Analyst Work Station Software (1.7.2) and BIOTREE Bio Bud (2.1.4). The final concentration CF (Final Concentration, μmol/L) was directly measured by the instrument. The concentration CC (Calculated Concentration, μmol/L) multiplied by the dilute release factor page 6 / 11 Dil (Dilution Factor), in μmol/L. The target metabolite concentration CM (Metabolite Concentration, nmol/g) in the sample is equal to the final measured concentration CF times the final sample volume VF (Volume, μL) and the concentration factor CF of the sample during the pretreatment process, divided by the sample mass MS (Weight, mg), in nmol/g. NA indicated that no target metabolites were detected in the sample."},

"MS_METABOLITE_DATA":{
"Units":"m/z",

"Data":[{"Metabolite":"Glycolic Acid","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":""},{"Metabolite":"Pyruvic acid?","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"176.625449","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"131.967755","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"97.757301","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"52.380339","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"97.924059","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"85.933563","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"111.664976","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"170.77601","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"68.627619","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"147.519202","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"98.009141","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"68.060297","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"67.431553","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"157.717151","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"146.914546","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"100.035044","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"49.266066","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"119.313151","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"186.028745","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"94.081125","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"341.405429","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"181.998405","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"122.480028","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"87.558974","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"149.678932","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"169.558257","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"146.884221","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"109.555893","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"234.460102","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"171.328509","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"100.214414","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"157.215693"},{"Metabolite":"3-Hydroxypropionic acid","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"2.626836","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"1.380235","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"2.16903","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"5.549189","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"0.718498","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"6.935021","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"1.886326","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"1.987322","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"10.732214","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"0.978914","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"3.205335","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"4.172693","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"3.442318","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"5.709121","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"1.982603","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"5.815641","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"11.985179","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"4.288464","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"1.521022","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"8.037134","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"2.912002","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"10.730789","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"4.659894","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"0.021281","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"0.017772","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"0.013033","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"0.005457","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"0.010766","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"0.00577","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"0.012642","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"0.013468","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"0.017089","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"0.015592","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"0.008501","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"0.01453","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"0.004109","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"0.015353","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"0.0118","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"0.007553","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"0.022052","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"0.01176","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"0.015836","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"0.023511","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"0"},{"Metabolite":"N-Acetyl-L-alanine","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"2.427826","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"1.456794","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"1.279331","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"1.039777","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"1.437585","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"1.659836","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"1.320754","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"1.907175"},{"Metabolite":"3-Guanidinopropionic acid","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"0.347678","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"0.288354","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"0.036487","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"0.069261","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"56.364165","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"32.419093","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"35.471714","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"31.358367","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"30.115825","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"39.266868","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"20.312551","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"25.125574","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"37.377682","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"44.785465","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"47.117794","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"38.987982","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"5.001953","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"5.60899","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"2.771609","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"1.094719","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"3.295273","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"4.806234","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"3.270104","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"2.215941","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"2.206157","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"1.049507","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"2.973989","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"2.935345","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"0","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"0"},{"Metabolite":"Maltotetraose","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"3.440072","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"0.987276","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"1.968897","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"1.417186","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"1.861776","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"10.168448","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"6.221191","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"2.496427","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"2.520667","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"2.16712","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"6.290875","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"6.438271","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"1.437195","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"51.199732","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"6.759825","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"2.010642","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"13.059375","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"5.98418","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"12.306337","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"6.466684","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"7.617583","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"10.45874","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"16.586936","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"17.786961","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"5.430959","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"6.921648","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"7.151837","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"14.067493","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"7.705358","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"29.351194","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"7.856592","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"5.943768"},{"Metabolite":"Flavin adenine dinucleotide","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"0.349355","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"0.413349","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"0.400131","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"0.2372","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"0.32179","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"0.460717","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"0.477754","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"0.470303","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"0.298021","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"0.413353","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"0.329717","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"0.378559","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"0.390848","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"0.399153","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"0.308102","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"0.345359","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"0.118127","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"0.22464","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"0.267465","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"0.249881","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"0.309385","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"0.315318","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"0.353441","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"0.212949","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"0.410758","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"0.260568","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"0.214395","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"0.261981","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"0.206436","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"0.275019","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"0.212504","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"0.256783"}],

"Metabolites":[{"Metabolite":"Glycolic Acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"75","Product ion m/z":"47"},{"Metabolite":"Pyruvic acid?","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"87","Product ion m/z":"32"},{"Metabolite":"3-Hydroxypropionic acid","Internal standard name":"IS-neg01_Leu-555-d3-1","Ionization mode":"Negative","Precursor ion m/z":"89","Product ion m/z":"59"},{"Metabolite":"Lactic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"89","Product ion m/z":"43"},{"Metabolite":"Acetoacetic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"101","Product ion m/z":"57"},{"Metabolite":"2-Hydroxybutyric acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"103","Product ion m/z":"57"},{"Metabolite":"3-Hydroxybutyric acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"103.02","Product ion m/z":"59"},{"Metabolite":"3-Hydroxyisobutyric acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"103","Product ion m/z":"73"},{"Metabolite":"Glyceric acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"105","Product ion m/z":"75"},{"Metabolite":"p-Cresol","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"107","Product ion m/z":"77.2"},{"Metabolite":"2-Furoic acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"111.01","Product ion m/z":"67.02"},{"Metabolite":"Maleic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"115.03","Product ion m/z":"71.03"},{"Metabolite":"Levulinic-acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"115.01","Product ion m/z":"71"},{"Metabolite":"Fumaric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"115","Product ion m/z":"71"},{"Metabolite":"Guanidoacetic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"116","Product ion m/z":"74"},{"Metabolite":"2-Hydroxy-3-methylbutyric acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"117.04","Product ion m/z":"71"},{"Metabolite":"2-Hydroxy-2-methylbutyric acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"117.01","Product ion m/z":"71"},{"Metabolite":"beta-Hydroxyisovaleric acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"117.02","Product ion m/z":"59"},{"Metabolite":"Methylmalonic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"117.03","Product ion m/z":"73.1"},{"Metabolite":"Succinic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"117","Product ion m/z":"73"},{"Metabolite":"3-(Methylthio)propionate","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"119.02","Product ion m/z":"47"},{"Metabolite":"Benzoic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"121","Product ion m/z":"77"},{"Metabolite":"Erythritol","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"121","Product ion m/z":"89"},{"Metabolite":"Picolinic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"122","Product ion m/z":"78"},{"Metabolite":"Phloroglucinol","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"125","Product ion m/z":"83"},{"Metabolite":"5-Aminoimidazole-4-carboxamide","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"125","Product ion m/z":"108"},{"Metabolite":"2-Oxohexanoic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"129","Product ion m/z":"101.3"},{"Metabolite":"3-Methyl-2-oxovaleric acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"129.07","Product ion m/z":"101"},{"Metabolite":"Citraconic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"129.04","Product ion m/z":"85"},{"Metabolite":"Mesaconic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"129.01","Product ion m/z":"85"},{"Metabolite":"Itaconic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"129","Product ion m/z":"85"},{"Metabolite":"N-Acetyl-L-alanine","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"130.01","Product ion m/z":"88"},{"Metabolite":"3-Guanidinopropionic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"130","Product ion m/z":"88"},{"Metabolite":"Hydroxyisocaproic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"131.03","Product ion m/z":"85.1"},{"Metabolite":"6-Hydroxyhexanoic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"131.07","Product ion m/z":"85.06"},{"Metabolite":"Ethylmalonic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"131","Product ion m/z":"87"},{"Metabolite":"3-Ureidopropionic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"131.06","Product ion m/z":"88"},{"Metabolite":"Methylsuccinic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"131.05","Product ion m/z":"87"},{"Metabolite":"Glutaric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"131.02","Product ion m/z":"87"},{"Metabolite":"5-Hydroxyindole","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"132.05","Product ion m/z":"104"},{"Metabolite":"L-Malic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"133","Product ion m/z":"115"},{"Metabolite":"2-Methylbenzoic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"135.04","Product ion m/z":"91.05"},{"Metabolite":"L-Threonic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"135","Product ion m/z":"75"},{"Metabolite":"Anthranilic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"136","Product ion m/z":"92"},{"Metabolite":"Salicylic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"137.1","Product ion m/z":"93"},{"Metabolite":"4-Hydroxybenzoic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"137","Product ion m/z":"93"},{"Metabolite":"2-Methylglutaric acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"145.04","Product ion m/z":"101"},{"Metabolite":"Adipic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"145.03","Product ion m/z":"83"},{"Metabolite":"2-Ketoglutaric?Acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"145.09","Product ion m/z":"101"},{"Metabolite":"N-Acetylserine","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"146","Product ion m/z":"116"},{"Metabolite":"trans-Cinnamic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"147","Product ion m/z":"103"},{"Metabolite":"Mevalonic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"147.1","Product ion m/z":"59"},{"Metabolite":"Citramalic acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"147.01","Product ion m/z":"87"},{"Metabolite":"3-Hydroxyglutaric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"147","Product ion m/z":"85"},{"Metabolite":"Benzoylformic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"149","Product ion m/z":"77"},{"Metabolite":"L-Arabinose","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"149.04","Product ion m/z":"88.97"},{"Metabolite":"L-Tartaric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"149","Product ion m/z":"87"},{"Metabolite":"Methyl salicylate","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"151","Product ion m/z":"136"},{"Metabolite":"2-Hydroxyphenylacetic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"151.01","Product ion m/z":"107"},{"Metabolite":"3-Methoxybenzoic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"151","Product ion m/z":"107"},{"Metabolite":"Phenoxyacetic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"151.05","Product ion m/z":"93"},{"Metabolite":"Mandelic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"151.04","Product ion m/z":"107.05"},{"Metabolite":"2-Methoxybenzoic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"151.04","Product ion m/z":"77"},{"Metabolite":"3-Hydroxyanthranilic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"152","Product ion m/z":"108"},{"Metabolite":"2,3-Dihydroxybenzoic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"153.07","Product ion m/z":"109"},{"Metabolite":"Gentisic acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"153.09","Product ion m/z":"109"},{"Metabolite":"2,4-Dihydroxybenzoic acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"153","Product ion m/z":"109"},{"Metabolite":"3,5-Dihydroxybenzoic acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Negative","Precursor ion m/z":"153.01","Product ion m/z":"109"},{"Metabolite":"Orotic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"155","Product ion m/z":"111"},{"Metabolite":"2,4-Dihydroxypyrimidine-5-carboxylic acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Negative","Precursor ion m/z":"155.1","Product ion m/z":"68"},{"Metabolite":"N-Isovaleroylglycine","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"158","Product ion m/z":"74"},{"Metabolite":"3-Methyladipic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"159","Product ion m/z":"115"},{"Metabolite":"Pimelic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"159.1","Product ion m/z":"97"},{"Metabolite":"Tryptophol","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"160","Product ion m/z":"130"},{"Metabolite":"3-Hydroxy-3-methylglutaric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"161","Product ion m/z":"99"},{"Metabolite":"2-Hydroxyadipic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"161","Product ion m/z":"143"},{"Metabolite":"Acetylcysteine","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"162","Product ion m/z":"84"},{"Metabolite":"Phenylpyruvic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"163","Product ion m/z":"91"},{"Metabolite":"L-Rhamnose","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"163.06","Product ion m/z":"88.97"},{"Metabolite":"1,5-Anhydro-D-Glucitol","Internal standard name":"IS-neg01_Leu-555-d3-1","Ionization mode":"Negative","Precursor ion m/z":"163.01","Product ion m/z":"101"},{"Metabolite":"3-Methylxanthine","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"165","Product ion m/z":"122"},{"Metabolite":"Atrolactic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"165.02","Product ion m/z":"121"},{"Metabolite":"3-(3-Hydroxyphenyl)propanoic acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"165.06","Product ion m/z":"121.06"},{"Metabolite":"Desaminotyrosine","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"165.01","Product ion m/z":"121"},{"Metabolite":"Terephthalic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"165.04","Product ion m/z":"121"},{"Metabolite":"Quinolinic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"166","Product ion m/z":"122"},{"Metabolite":"4-(Methylthio)benzoic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"167.01","Product ion m/z":"123"},{"Metabolite":"Orsellinic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"167.03","Product ion m/z":"167.03"},{"Metabolite":"Homogentisic acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"167","Product ion m/z":"123"},{"Metabolite":"p-Hydroxymandelic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"167.03","Product ion m/z":"167.03"},{"Metabolite":"Uric acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"167.01","Product ion m/z":"124"},{"Metabolite":"Phosphoenolpyruvic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"167","Product ion m/z":"79"},{"Metabolite":"Cysteic Acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"168","Product ion m/z":"81"},{"Metabolite":"Gallic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"169.01","Product ion m/z":"125"},{"Metabolite":"Glycerophosphoric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"171","Product ion m/z":"79"},{"Metabolite":"Suberic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"173.1","Product ion m/z":"111"},{"Metabolite":"Formiminoglutamic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"173.03","Product ion m/z":"128"},{"Metabolite":"cis-Aconitic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"173.01","Product ion m/z":"129"},{"Metabolite":"N-Acetyl-L-aspartic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"174","Product ion m/z":"88"},{"Metabolite":"2-Isopropylmalic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"175.02","Product ion m/z":"115"},{"Metabolite":"Allantoic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"175","Product ion m/z":"89"},{"Metabolite":"N-carbamoyl-L-aspartate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"175.03","Product ion m/z":"132"},{"Metabolite":"N-Formyl-L-methionine","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"176.04","Product ion m/z":"98.02"},{"Metabolite":"Gluconolactone","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"177","Product ion m/z":"129"},{"Metabolite":"Cyclamic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"178","Product ion m/z":"80"},{"Metabolite":"Hippuric acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"178","Product ion m/z":"134"},{"Metabolite":"4-Hydroxyphenylpyruvic acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"178.9","Product ion m/z":"107"},{"Metabolite":"Homovanillic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"181.04","Product ion m/z":"137"},{"Metabolite":"D-Tagatose","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"179.06","Product ion m/z":"88.96"},{"Metabolite":"D-Fructose","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"179.06","Product ion m/z":"88.96"},{"Metabolite":"L-Sorbose","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"179.06","Product ion m/z":"88.96"},{"Metabolite":"D-(+)-Allose","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"179.06","Product ion m/z":"88.96"},{"Metabolite":"Caffeic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"179.01","Product ion m/z":"135"},{"Metabolite":"D-Glucose","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"179.06","Product ion m/z":"88.96"},{"Metabolite":"Inositol","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"179","Product ion m/z":"161"},{"Metabolite":"L-Methionine sulfone","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"180","Product ion m/z":"79"},{"Metabolite":"3-Methyluric acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"181.01","Product ion m/z":"138"},{"Metabolite":"Galactitol","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"181","Product ion m/z":"101"},{"Metabolite":"4-Pyridoxic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"182","Product ion m/z":"138"},{"Metabolite":"L-Homocysteic?Acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"182","Product ion m/z":"80"},{"Metabolite":"3-Indoleacrylic Acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"186","Product ion m/z":"142"},{"Metabolite":"3-Hydroxydecanoic acid","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Negative","Precursor ion m/z":"187.01","Product ion m/z":"59"},{"Metabolite":"Azelaic acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Negative","Precursor ion m/z":"187.1","Product ion m/z":"125.1"},{"Metabolite":"alpha-Cyano-4-hydroxycinnamic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"188.03","Product ion m/z":"144"},{"Metabolite":"Kynurenic acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"188.01","Product ion m/z":"144"},{"Metabolite":"N-Acetyl-L-glutamic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"188.06","Product ion m/z":"102.05"},{"Metabolite":"gamma-Carboxyglutamic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"190.1","Product ion m/z":"102"},{"Metabolite":"Quinic acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"191.1","Product ion m/z":"85"},{"Metabolite":"Citric Acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"191","Product ion m/z":"111"},{"Metabolite":"Isocitric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"191.02","Product ion m/z":"111"},{"Metabolite":"Methyl hippurate","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"192","Product ion m/z":"160"},{"Metabolite":"4-Methylhippuric acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"192.1","Product ion m/z":"148.1"},{"Metabolite":"Aminohippuric acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"193","Product ion m/z":"149"},{"Metabolite":"2-dehydro-D-gluconic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"193.1","Product ion m/z":"103"},{"Metabolite":"D-Glucuronic Acid","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"193","Product ion m/z":"73"},{"Metabolite":"Salicyluric acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"194","Product ion m/z":"93"},{"Metabolite":"4-Hydroxyhippuric acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"194.01","Product ion m/z":"100"},{"Metabolite":"1,3-Dimethyluric-Acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"195","Product ion m/z":"180"},{"Metabolite":"Gluconic acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"195","Product ion m/z":"75"},{"Metabolite":"Vanillylmandelic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"197","Product ion m/z":"137"},{"Metabolite":"Sebacic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"201.1","Product ion m/z":"139.1"},{"Metabolite":"o-Methoxyphenyl sulfate","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"203","Product ion m/z":"108"},{"Metabolite":"Cinnamoylglycine","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"204","Product ion m/z":"160"},{"Metabolite":"Xanthurenic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"204.01","Product ion m/z":"160"},{"Metabolite":"Pyrogallol-1-O-sulphate","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"205.01","Product ion m/z":"123"},{"Metabolite":"Thioctic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"205","Product ion m/z":"171.1"},{"Metabolite":"2-Methylcitric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"205","Product ion m/z":"125"},{"Metabolite":"Glucaric acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"209","Product ion m/z":"85"},{"Metabolite":"3-Methoxytyrosine","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"210.1","Product ion m/z":"134"},{"Metabolite":"N-Acetyl-S-(3-hydroxypropyl)cysteine","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"220","Product ion m/z":"89"},{"Metabolite":"Myristic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"227.2","Product ion m/z":"227.2"},{"Metabolite":"2''-Deoxyuridine","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"227","Product ion m/z":"94"},{"Metabolite":"Dodecanedioic acid","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Negative","Precursor ion m/z":"229.14","Product ion m/z":"211.1"},{"Metabolite":"Xylulose 5-phosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"229.2","Product ion m/z":"79"},{"Metabolite":"Ribose-5-Phosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"229","Product ion m/z":"79"},{"Metabolite":"Dopamine 3-O-sulfate","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"232.01","Product ion m/z":"152"},{"Metabolite":"Dopamine 4-O-sulfate","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"232","Product ion m/z":"152"},{"Metabolite":"Thymidine","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"241","Product ion m/z":"151"},{"Metabolite":"Uridine","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"243","Product ion m/z":"200"},{"Metabolite":"Glucose 1-phosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"259.01","Product ion m/z":"79"},{"Metabolite":"Fructose-6-phosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"259.1","Product ion m/z":"97"},{"Metabolite":"Mannose 6-phosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"259.04","Product ion m/z":"97"},{"Metabolite":"Inosine","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"267","Product ion m/z":"135"},{"Metabolite":"alpha-Linolenic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"277.22","Product ion m/z":"259.21"},{"Metabolite":"p-Cresol glucuronide","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"283.1","Product ion m/z":"113"},{"Metabolite":"N4-Acetylcytidine","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"284","Product ion m/z":"109"},{"Metabolite":"Hexadecanedioic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"285.21","Product ion m/z":"267.2"},{"Metabolite":"N-Acetyl-D-Glucosamine 6-Phosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"300","Product ion m/z":"199"},{"Metabolite":"Spaglumic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"303","Product ion m/z":"128"},{"Metabolite":"D-Ribulose 1,5-bisphosphate","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Negative","Precursor ion m/z":"309","Product ion m/z":"97"},{"Metabolite":"Thymidine-5''-phosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"321","Product ion m/z":"195"},{"Metabolite":"Cyclic AMP","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"328","Product ion m/z":"134"},{"Metabolite":"2''-Deoxyadenosine-5''-monophosphate","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"330","Product ion m/z":"79"},{"Metabolite":"Sucrose","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"341.11","Product ion m/z":"179.08"},{"Metabolite":"Cellobiose","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"341.11","Product ion m/z":"160.98"},{"Metabolite":"Trehalose","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"341.11","Product ion m/z":"179.08"},{"Metabolite":"Lactose","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"341.11","Product ion m/z":"160.98"},{"Metabolite":"Gentiobiose","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"341.11","Product ion m/z":"71.04"},{"Metabolite":"Cyclic guanosine monophosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"344","Product ion m/z":"150"},{"Metabolite":"2''-Deoxyguanosine 5''-monophosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"346","Product ion m/z":"150"},{"Metabolite":"Prostaglandin E2","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"351.2","Product ion m/z":"271"},{"Metabolite":"Prostaglandin D1","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Negative","Precursor ion m/z":"353.23","Product ion m/z":"317.2"},{"Metabolite":"Aldosterone","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"359.01","Product ion m/z":"189.1"},{"Metabolite":"Guanosine-5''-monophosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"362","Product ion m/z":"211"},{"Metabolite":"Xanthylic acid (XMP)","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"363.03","Product ion m/z":"211"},{"Metabolite":"Lithocholic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"375.3","Product ion m/z":"375.3"},{"Metabolite":"2''-Deoxycytidine diphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"386","Product ion m/z":"159"},{"Metabolite":"Nutriacholic acid","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Negative","Precursor ion m/z":"389.3","Product ion m/z":"273"},{"Metabolite":"Deoxycholic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"391.2","Product ion m/z":"345.2"},{"Metabolite":"Thymidine-5''-diphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"401","Product ion m/z":"159"},{"Metabolite":"Cytidine-5''-diphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"402","Product ion m/z":"384"},{"Metabolite":"Uridine-5''-diphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"403","Product ion m/z":"111"},{"Metabolite":"3-Oxocholic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"405.3","Product ion m/z":"289"},{"Metabolite":"7-Ketodeoxycholic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"405.31","Product ion m/z":"289"},{"Metabolite":"Cholic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"407.2","Product ion m/z":"343"},{"Metabolite":"Trehalose-6-phosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"421","Product ion m/z":"241"},{"Metabolite":"Adenosine-5''-diphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"426.1","Product ion m/z":"328"},{"Metabolite":"2''-Deoxyguanosine-5''-diphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"426.12","Product ion m/z":"408"},{"Metabolite":"Inosine diphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"427","Product ion m/z":"135"},{"Metabolite":"Guanosine-5''-diphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"442","Product ion m/z":"159"},{"Metabolite":"Glycodeoxycholic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"448.2","Product ion m/z":"402"},{"Metabolite":"Glycochenodeoxycholic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"448.3","Product ion m/z":"74"},{"Metabolite":"Glycocholic acid","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Negative","Precursor ion m/z":"464","Product ion m/z":"74"},{"Metabolite":"2''-Deoxyuridine 5''-triphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"467","Product ion m/z":"369"},{"Metabolite":"Enoxolone","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"469","Product ion m/z":"425"},{"Metabolite":"Thymidine-5-triphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"481","Product ion m/z":"383"},{"Metabolite":"Cytidine-5''-triphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"482","Product ion m/z":"159"},{"Metabolite":"Taurochenodeoxycholate","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"498.31","Product ion m/z":"80"},{"Metabolite":"1-Kestose","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"503.16","Product ion m/z":"71.04"},{"Metabolite":"Raffinose","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"503.16","Product ion m/z":"221.12"},{"Metabolite":"Adenosine-5''-triphosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"506","Product ion m/z":"158.8"},{"Metabolite":"Taurocholic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"514.3","Product ion m/z":"80"},{"Metabolite":"UDP-D-glucose","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"565","Product ion m/z":"323"},{"Metabolite":"Naringin","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"579","Product ion m/z":"271"},{"Metabolite":"Uridine diphosphate glucuronic acid","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"579","Product ion m/z":"403"},{"Metabolite":"Bilirubin","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Negative","Precursor ion m/z":"583.3","Product ion m/z":"285"},{"Metabolite":"GDP-L-Fucose","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"588","Product ion m/z":"442"},{"Metabolite":"Glutathione Disulfide","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"611","Product ion m/z":"306"},{"Metabolite":"Acarbose","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"644.24","Product ion m/z":"160.99"},{"Metabolite":"1,4-Dihydronicotinamide adenine dinucleotide","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"664","Product ion m/z":"397"},{"Metabolite":"Maltotetraose","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Negative","Precursor ion m/z":"665.21","Product ion m/z":"341.08"},{"Metabolite":"Flavin adenine dinucleotide","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Negative","Precursor ion m/z":"784","Product ion m/z":"437"}]
}

}