{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003027","ANALYSIS_ID":"AN004962","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":"Normal 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":"EI","ION_MODE":"POSITIVE","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":"Urea","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"200.671176","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"118.80679","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"96.810844","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"111.621708","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"161.927929","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"196.957386","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"305.308204","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"128.342848","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"170.909146","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"152.171711","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"217.083136","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"179.872299","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"183.403076","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"164.161614","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"114.205204","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"203.333733","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"185.000718","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"127.196667","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"126.203118","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"96.287709","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"216.673036","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"183.605216","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"231.191593","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"151.052758","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"188.204829","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"132.499712","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"243.10534","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"174.816749","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"181.55718","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"145.005048","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"113.67674","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"214.631983"},{"Metabolite":"Ethanolamine","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"8.608439","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"10.798518","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"21.118616","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"11.535894","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"13.206767","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"16.422674","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"13.842145","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"18.00313","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"4.963916","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"14.215465","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"14.899849","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"13.11312","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"14.835567","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"18.561947","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"13.960285","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"19.163454","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"4.853946","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"8.67338","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"6.892092","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"6.34237","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"5.692206","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"5.640251","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"10.160945","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"5.585515","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"9.150429","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"5.860971","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"5.165101","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"5.053279","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"5.092727","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"6.576865","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"6.731221","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"5.156845"},{"Metabolite":"Imidazole","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"0.073529","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"0.146124","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"0.161791","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"0.123544","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"0.133406","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"0.122403","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"0.157562","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"0.136525","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"0.146788","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"0.113244","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"0.12599","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"0.133257","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"0.122348","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"0.135035","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"0.132629","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-16)":"0.135665","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-17)":"0.091431","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-18)":"0.099935","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-19)":"0.093788","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-20)":"0.098021","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-21)":"0.0027","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-22)":"0.014029","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-23)":"0.005727","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-24)":"0.038201","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"0.045049","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"0.01538","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"0.067888","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"0.010618","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"0.008073","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"0.001729","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"0.045727","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"0.00973"},{"Metabolite":"O-Benzyl-L-serine","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":""},{"Metabolite":"Nicotinamide adenine dinucleotide phosphate","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-1)":"2.44708","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-2)":"2.674153","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-3)":"0.965639","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"2.885526","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"2.251554","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"2.463758","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"3.080066","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"7.842103","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"3.367047","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"3.19986","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"1.152686","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-4)":"2.667329","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-5)":"1.847265","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-6)":"2.34943","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-7)":"3.133033","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-8)":"6.680123","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-9)":"2.78076","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-10)":"3.077433","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-11)":"0.999117","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-12)":"2.524457","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-13)":"1.752223","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-14)":"1.769354","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-15)":"2.834901","measured 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concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-25)":"0.014663","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-26)":"0.011054","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-27)":"0.013477","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-28)":"0.009866","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-29)":"0.020556","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-30)":"0.007543","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-31)":"0.011212","measured concentration(Data07-BQ-ZY20221130-600MRM-RZZ-Sample-32)":"0.01097"}],

"Metabolites":[{"Metabolite":"Urea","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"61","Product ion m/z":"44"},{"Metabolite":"Ethanolamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"62.2","Product ion m/z":"44.2"},{"Metabolite":"Imidazole","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"69","Product ion m/z":"42"},{"Metabolite":"Pyrrolidine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"72","Product ion m/z":"30"},{"Metabolite":"Butylamine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"74.1","Product ion m/z":"57"},{"Metabolite":"1-Aminopropan-2-ol","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"76.01","Product ion m/z":"58.1"},{"Metabolite":"Trimethylamine N-oxide","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"76.1","Product ion m/z":"59"},{"Metabolite":"L-Glycine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"76","Product ion m/z":"30"},{"Metabolite":"Isoamylamine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"88","Product ion m/z":"43"},{"Metabolite":"Morpholine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"88","Product ion m/z":"70"},{"Metabolite":"Sarcosine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"90","Product ion m/z":"44"},{"Metabolite":"L-Alanine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"90.1","Product ion m/z":"44"},{"Metabolite":"beta-Alanine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"90.2","Product ion m/z":"72"},{"Metabolite":"Glyceraldehyde","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"91.2","Product ion m/z":"65"},{"Metabolite":"2-Piperidone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"100","Product ion m/z":"56"},{"Metabolite":"Cyclohexylamine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"99.9","Product ion m/z":"83.1"},{"Metabolite":"Choline","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"104","Product ion m/z":"60"},{"Metabolite":"N,N-Dimethylglycine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"104.03","Product ion m/z":"58"},{"Metabolite":"L-2-Aminobutyric acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"104.07","Product ion m/z":"104.07"},{"Metabolite":"2-Aminoisobutyric acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"104.02","Product ion m/z":"58.2"},{"Metabolite":"3-Aminoisobutyric acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"104.01","Product ion m/z":"86"},{"Metabolite":"4-Aminobutyric acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"104.04","Product ion m/z":"87"},{"Metabolite":"Diethanolamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"106.09","Product ion m/z":"88.1"},{"Metabolite":"L-Serine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"106","Product ion m/z":"60"},{"Metabolite":"Hypotaurine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"110.1","Product ion m/z":"92"},{"Metabolite":"Cytosine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"112.1","Product ion m/z":"95"},{"Metabolite":"Histamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"112","Product ion m/z":"95"},{"Metabolite":"Creatinine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"114","Product ion m/z":"86"},{"Metabolite":"L-Proline","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"116","Product ion m/z":"70"},{"Metabolite":"Homocysteine thiolactone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"118.07","Product ion m/z":"90.1"},{"Metabolite":"Betaine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"118.2","Product ion m/z":"58"},{"Metabolite":"Norvaline","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"118.08","Product ion m/z":"72.1"},{"Metabolite":"L-Valine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"118.2","Product ion m/z":"72"},{"Metabolite":"N-Acetylglycine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"118.05","Product ion m/z":"76"},{"Metabolite":"5-Aminovaleric acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"118.03","Product ion m/z":"101"},{"Metabolite":"L-Allothreonine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"120.02","Product ion m/z":"79"},{"Metabolite":"L-Threonine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"120","Product ion m/z":"74"},{"Metabolite":"L-Homoserine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"120.01","Product ion m/z":"74"},{"Metabolite":"Purine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"121","Product ion m/z":"94"},{"Metabolite":"Phenylethylamine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"122","Product ion m/z":"105"},{"Metabolite":"Nicotinamide","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"123","Product ion m/z":"80"},{"Metabolite":"Nicotinic acid","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"124.01","Product ion m/z":"80"},{"Metabolite":"5-Methylcytosine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"126.1","Product ion m/z":"109"},{"Metabolite":"Taurine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"126.1","Product ion m/z":"108"},{"Metabolite":"Maltol","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"127","Product ion m/z":"109"},{"Metabolite":"Thymine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"127","Product ion m/z":"110"},{"Metabolite":"Imidazoleacetic acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"127","Product ion m/z":"81"},{"Metabolite":"Metformin","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"130.1","Product ion m/z":"71.1"},{"Metabolite":"L-Pipecolic acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"130.01","Product ion m/z":"84"},{"Metabolite":"L-Pyroglutamic acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"130","Product ion m/z":"84"},{"Metabolite":"Mevalonolactone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"131.1","Product ion m/z":"69.1"},{"Metabolite":"N-Acetylputrescine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"131","Product ion m/z":"114"},{"Metabolite":"Agmatine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"131.2","Product ion m/z":"72"},{"Metabolite":"L-Leucine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"132.08","Product ion m/z":"86"},{"Metabolite":"N-Propionylglycine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"132.02","Product ion m/z":"76"},{"Metabolite":"Hydroxyproline","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"132.03","Product ion m/z":"68"},{"Metabolite":"Creatine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"132","Product ion m/z":"90"},{"Metabolite":"Aminocaproic acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"132.03","Product ion m/z":"114.1"},{"Metabolite":"L-Asparagine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"133","Product ion m/z":"74"},{"Metabolite":"L-Ornithine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"133.1","Product ion m/z":"70"},{"Metabolite":"L-Aspartic acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"134","Product ion m/z":"88"},{"Metabolite":"2-Phenylacetamide","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"136","Product ion m/z":"91"},{"Metabolite":"Adenine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"136.1","Product ion m/z":"119"},{"Metabolite":"S-Methyl-L-cysteine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"136","Product ion m/z":"73"},{"Metabolite":"N-Methylnicotinamide","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"137","Product ion m/z":"80"},{"Metabolite":"Hypoxanthine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"137.05","Product ion m/z":"119.04"},{"Metabolite":"1-Methylnicotinamide","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"137","Product ion m/z":"94"},{"Metabolite":"Hydroxytyrosol","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"137.1","Product ion m/z":"91"},{"Metabolite":"Tyramine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"138","Product ion m/z":"103"},{"Metabolite":"Trigonelline","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"138.03","Product ion m/z":"94"},{"Metabolite":"Nicotinamide N-oxide","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"139.1","Product ion m/z":"106"},{"Metabolite":"Urocanic acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"139","Product ion m/z":"121"},{"Metabolite":"6-Hydroxynicotinic acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"140","Product ion m/z":"122"},{"Metabolite":"Histidinol","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"142","Product ion m/z":"124"},{"Metabolite":"O-Phosphoethanolamine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"142.1","Product ion m/z":"44"},{"Metabolite":"Ectoine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"143.1","Product ion m/z":"97.1"},{"Metabolite":"1,1-Dimethyl-prolinium","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"144.1","Product ion m/z":"84"},{"Metabolite":"N-Acetylcadaverine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"145","Product ion m/z":"86"},{"Metabolite":"Acetylcholine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"146","Product ion m/z":"87"},{"Metabolite":"Isobutyrylglycine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"146","Product ion m/z":"76"},{"Metabolite":"4-Acetamidobutyric acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"146","Product ion m/z":"86"},{"Metabolite":"4-(Trimethylammonio)butanoate","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"146.2","Product ion m/z":"87"},{"Metabolite":"L-Glutamine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"147","Product ion m/z":"130"},{"Metabolite":"L-Lysine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"147.1","Product ion m/z":"84"},{"Metabolite":"L-Glutamic acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"148","Product ion m/z":"84"},{"Metabolite":"6-Methyladenine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"150.08","Product ion m/z":"150.08"},{"Metabolite":"3-Methyladenine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"150.08","Product ion m/z":"123.07"},{"Metabolite":"L-Methionine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"150","Product ion m/z":"104"},{"Metabolite":"Acetaminophen","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"152.1","Product ion m/z":"110.1"},{"Metabolite":"Guanine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"152.01","Product ion m/z":"135"},{"Metabolite":"2-Phenylglycine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"152.1","Product ion m/z":"135"},{"Metabolite":"Mercaptopurine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"153.02","Product ion m/z":"153.02"},{"Metabolite":"Oxypurinol","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"153.03","Product ion m/z":"136"},{"Metabolite":"Xylitol","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"153.08","Product ion m/z":"117.1"},{"Metabolite":"Cystamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"153.04","Product ion m/z":"76"},{"Metabolite":"Octopamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"154.2","Product ion m/z":"91"},{"Metabolite":"Dopamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"154.2","Product ion m/z":"137.1"},{"Metabolite":"L-Cysteinesulfinic acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"154.1","Product ion m/z":"136"},{"Metabolite":"Tiglylglycine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"158","Product ion m/z":"83"},{"Metabolite":"Nicotyrine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"159","Product ion m/z":"144"},{"Metabolite":"2-Aminooctanoic acid","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"160","Product ion m/z":"114"},{"Metabolite":"Tryptamine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"161","Product ion m/z":"144"},{"Metabolite":"D-Alanyl-D-alanine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"161.09","Product ion m/z":"90"},{"Metabolite":"4,6-Dihydroxyquinoline","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"162.06","Product ion m/z":"134.06"},{"Metabolite":"Indole-3-carboxylic acid","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"162","Product ion m/z":"118"},{"Metabolite":"2-indolecarboxylic acid","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"162.1","Product ion m/z":"144"},{"Metabolite":"L-Carnitine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"162.01","Product ion m/z":"103"},{"Metabolite":"L-2-Aminoadipic?Acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"162.08","Product ion m/z":"98.1"},{"Metabolite":"L-Nicotine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"163.12","Product ion m/z":"163.12"},{"Metabolite":"5-Hydroxylysine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"163.2","Product ion m/z":"128"},{"Metabolite":"Hordenine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"166","Product ion m/z":"121"},{"Metabolite":"7-Methylguanine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"166.1","Product ion m/z":"149"},{"Metabolite":"L-Phenylalanine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"166.02","Product ion m/z":"120"},{"Metabolite":"Methionine sulfoxide","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"166.01","Product ion m/z":"74"},{"Metabolite":"7-Methylxanthine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"167","Product ion m/z":"124"},{"Metabolite":"1-Methylxanthine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"167","Product ion m/z":"110"},{"Metabolite":"Pyridoxal","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"168","Product ion m/z":"150"},{"Metabolite":"Pyridoxamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"169","Product ion m/z":"152"},{"Metabolite":"Pyridoxine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"170","Product ion m/z":"134"},{"Metabolite":"N-(2-Furoyl)glycine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"170","Product ion m/z":"95"},{"Metabolite":"3-Methylhistidine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"170.3","Product ion m/z":"96.1"},{"Metabolite":"Glycylproline","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"173","Product ion m/z":"116"},{"Metabolite":"Acetylleucine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"174","Product ion m/z":"86"},{"Metabolite":"Quinoline-2-carboxylic acid","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"174.01","Product ion m/z":"128"},{"Metabolite":"N-Acetylornithine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"175","Product ion m/z":"115"},{"Metabolite":"L-Arginine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"175","Product ion m/z":"70"},{"Metabolite":"Indole-3-acetic acid","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"176","Product ion m/z":"130"},{"Metabolite":"L-Citrulline","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"176","Product ion m/z":"159"},{"Metabolite":"Guanidinosuccinic acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"176.1","Product ion m/z":"134"},{"Metabolite":"Cotinine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"177.1","Product ion m/z":"80"},{"Metabolite":"Serotonin","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"177.1","Product ion m/z":"160"},{"Metabolite":"D-Mannosamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"180.2","Product ion m/z":"162.1"},{"Metabolite":"D-Glucosamine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"180","Product ion m/z":"162"},{"Metabolite":"D-Galactosamine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"180.1","Product ion m/z":"162.1"},{"Metabolite":"Carbocysteine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"180","Product ion m/z":"163"},{"Metabolite":"Paraxanthine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"181.2","Product ion m/z":"124.1"},{"Metabolite":"Theobromine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"181.2","Product ion m/z":"138"},{"Metabolite":"Nicotinuric acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"181","Product ion m/z":"135"},{"Metabolite":"Methionine sulfoximine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"181.1","Product ion m/z":"102.1"},{"Metabolite":"L-Tyrosine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"182","Product ion m/z":"91"},{"Metabolite":"Sorbitol","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"183","Product ion m/z":"129"},{"Metabolite":"Mannitol","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"183.1","Product ion m/z":"69"},{"Metabolite":"Normetanephrine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"184.2","Product ion m/z":"166"},{"Metabolite":"Epinephrine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"184","Product ion m/z":"166"},{"Metabolite":"O-Phospho-L-Serine","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Positive","Precursor ion m/z":"186","Product ion m/z":"88"},{"Metabolite":"Glycyl-L-Leucine","Internal standard name":"IS-neg04_Lac-13C3-1","Ionization mode":"Positive","Precursor ion m/z":"189","Product ion m/z":"132"},{"Metabolite":"N-Acetylglutamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"189.02","Product ion m/z":"130"},{"Metabolite":"N6-Acetyl-L-lysine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"189","Product ion m/z":"84"},{"Metabolite":"L-Homoarginine","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Positive","Precursor ion m/z":"189.1","Product ion m/z":"144.1"},{"Metabolite":"N6,N6,N6-Trimethyl-L-lysine","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Positive","Precursor ion m/z":"189.4","Product ion m/z":"130"},{"Metabolite":"3-Indolepropionic acid","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Positive","Precursor ion m/z":"190","Product ion m/z":"130"},{"Metabolite":"3-Indoleglyoxylic acid","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"190","Product ion m/z":"144"},{"Metabolite":"Homocitrulline","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"190.1","Product ion m/z":"173"},{"Metabolite":"5-Methoxytryptamine","Internal standard name":"IS-neg06_Hippuric Acid-d5-1","Ionization mode":"Positive","Precursor ion m/z":"191","Product ion m/z":"159"},{"Metabolite":"5-Hydroxyindole-3-acetic acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"192","Product ion m/z":"146"},{"Metabolite":"Scopoletin","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"193","Product ion m/z":"133"},{"Metabolite":"Caffeine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"195.2","Product ion m/z":"138.1"},{"Metabolite":"O-Benzyl-L-serine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"196.1","Product ion m/z":"91.1"},{"Metabolite":"2-Amino-2-deoxy-D-gluconic acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"196.2","Product ion m/z":"132"},{"Metabolite":"1,7-Dimethyluric acid","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"197.1","Product ion m/z":"140"},{"Metabolite":"3,7-Dimethyluric acid","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"197","Product ion m/z":"126"},{"Metabolite":"Selenomethionine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"198.2","Product ion m/z":"181"},{"Metabolite":"L-Dopa","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"198.1","Product ion m/z":"181"},{"Metabolite":"Cysteine-S-sulfate","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"201.98","Product ion m/z":"120"},{"Metabolite":"N,N-Dimethylarginine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"203.15","Product ion m/z":"203.1"},{"Metabolite":"Indole-3-butyric acid","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"204.1","Product ion m/z":"186"},{"Metabolite":"O-Acetylcarnitine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"204.1","Product ion m/z":"145"},{"Metabolite":"5-Hydroxytryptophan","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"204.1","Product ion m/z":"162.1"},{"Metabolite":"L-Tryptophan","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"205.2","Product ion m/z":"188"},{"Metabolite":"Panthenol","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"206.14","Product ion m/z":"188.13"},{"Metabolite":"5-Methoxyindoleacetate","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"206.08","Product ion m/z":"160.1"},{"Metabolite":"Indole-3-lactic acid","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"206.1","Product ion m/z":"118"},{"Metabolite":"N-Acetyl-L-phenylalanine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"208","Product ion m/z":"120"},{"Metabolite":"Kynurenine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"209.2","Product ion m/z":"192"},{"Metabolite":"1,3,7-Trimethyluric acid","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"211.1","Product ion m/z":"196"},{"Metabolite":"Propionylcarnitine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"218.1","Product ion m/z":"159.1"},{"Metabolite":"N-Acetyl-5-hydroxytryptamine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"219.1","Product ion m/z":"160.1"},{"Metabolite":"N,N-Dimethyl-5-methoxytryptamine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"219","Product ion m/z":"174"},{"Metabolite":"Abrine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"219","Product ion m/z":"188"},{"Metabolite":"gamma-Glutamylalanine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"219","Product ion m/z":"202"},{"Metabolite":"Pantothenic acid","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"220.01","Product ion m/z":"202"},{"Metabolite":"O-Succinyl-L-homoserine","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"220","Product ion m/z":"102"},{"Metabolite":"N-Acetyl-D-Glucosamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"222","Product ion m/z":"138"},{"Metabolite":"L-Cystathionine","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"223.07","Product ion m/z":"134"},{"Metabolite":"Glycylphenylalanine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"223.2","Product ion m/z":"120.2"},{"Metabolite":"N-Acetyl-L-tyrosine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"224","Product ion m/z":"136"},{"Metabolite":"3-Hydroxykynurenine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"225","Product ion m/z":"208"},{"Metabolite":"3-Nitrotyrosine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"227.1","Product ion m/z":"181"},{"Metabolite":"L-Carnosine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"227","Product ion m/z":"110"},{"Metabolite":"Resveratrol","Internal standard name":"IS-neg03_Anthranilic acid-(phenyl-13C6)-1","Ionization mode":"Positive","Precursor ion m/z":"229","Product ion m/z":"135"},{"Metabolite":"Leucyl-Valine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"231","Product ion m/z":"86"},{"Metabolite":"Melatonin","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"233.1","Product ion m/z":"174.1"},{"Metabolite":"5-Methoxytryptophan","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"235","Product ion m/z":"218"},{"Metabolite":"Anserine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"241","Product ion m/z":"109"},{"Metabolite":"5-methyl-2''-deoxycytidine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"242.2","Product ion m/z":"126.1"},{"Metabolite":"Cytidine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"244.1","Product ion m/z":"112.1"},{"Metabolite":"Pseudouridine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"245","Product ion m/z":"209"},{"Metabolite":"Biotin","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"245","Product ion m/z":"227"},{"Metabolite":"gamma-L-Glutamyl-L-valine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"247","Product ion m/z":"118"},{"Metabolite":"6-Hydroxymelatonin","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"249.12","Product ion m/z":"190.1"},{"Metabolite":"2''-Deoxyadenosine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"252","Product ion m/z":"136"},{"Metabolite":"5-Methylcytidine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"258.1","Product ion m/z":"126.1"},{"Metabolite":"5-hydroxymethyl-2''-deoxycytidine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"258.2","Product ion m/z":"142"},{"Metabolite":"Glycerophosphocholine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"258","Product ion m/z":"125"},{"Metabolite":"N-3-Methyluridine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"259","Product ion m/z":"127"},{"Metabolite":"Acadesine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"259.01","Product ion m/z":"127"},{"Metabolite":"2-Thiocytidine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"260","Product ion m/z":"128"},{"Metabolite":"D-Glucosamine-6-sulfate","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"260.2","Product ion m/z":"242.1"},{"Metabolite":"Thiamine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"265","Product ion m/z":"122"},{"Metabolite":"Threonylphenylalanine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"267.14","Product ion m/z":"166.1"},{"Metabolite":"Adenosine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"268","Product ion m/z":"136"},{"Metabolite":"N-Acetylcarnosine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"269.1","Product ion m/z":"156.1"},{"Metabolite":"L-Homocystine","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"269.01","Product ion m/z":"136"},{"Metabolite":"Estrone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"271.17","Product ion m/z":"253.2"},{"Metabolite":"5-Hydroxymethylcytidine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"274.1","Product ion m/z":"142.1"},{"Metabolite":"L-Saccharopine","Internal standard name":"IS-neg02_Glu-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"277.1","Product ion m/z":"213.1"},{"Metabolite":"gamma-Glutamylmethionine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"279","Product ion m/z":"150"},{"Metabolite":"L-alpha-Aspartyl-L-phenylalanine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"281.1","Product ion m/z":"120"},{"Metabolite":"1-Methyladenosine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"282","Product ion m/z":"150"},{"Metabolite":"8-Hydroxy-2''-deoxyguanosine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"284.3","Product ion m/z":"168.4"},{"Metabolite":"Guanosine","Internal standard name":"IS-pos01_Leu-555-d3-1","Ionization mode":"Positive","Precursor ion m/z":"284","Product ion m/z":"152"},{"Metabolite":"Retinal","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"285.2","Product ion m/z":"161"},{"Metabolite":"Piperine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"286.15","Product ion m/z":"201"},{"Metabolite":"Testosterone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"289.3","Product ion m/z":"109.3"},{"Metabolite":"Dehydroepiandrosterone","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"289.3","Product ion m/z":"253"},{"Metabolite":"Trimethoprim","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"291.1","Product ion m/z":"230"},{"Metabolite":"L-Argininosuccinic Acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"291.1","Product ion m/z":"70"},{"Metabolite":"5''-Deoxy-5''-methylthioadenosine","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"298","Product ion m/z":"136"},{"Metabolite":"2''-O-methylguanosine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"298.1","Product ion m/z":"152.1"},{"Metabolite":"7-Methylguanosine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"298","Product ion m/z":"166"},{"Metabolite":"8-Hydroxyguanosine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"300.1","Product ion m/z":"168.1"},{"Metabolite":"Adrenosterone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"301.18","Product ion m/z":"301.18"},{"Metabolite":"Tretinoin","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"301.2","Product ion m/z":"161"},{"Metabolite":"3-Iodo-L-tyrosine","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"307.98","Product ion m/z":"135.1"},{"Metabolite":"Glutathione","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"308.1","Product ion m/z":"233.1"},{"Metabolite":"N-Acetyl-Neuraminic Acid","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"310","Product ion m/z":"274"},{"Metabolite":"N,N-Dimethylguanosine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"312","Product ion m/z":"180"},{"Metabolite":"Progesterone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"315","Product ion m/z":"97"},{"Metabolite":"5alpha-Pregnane-3,20-dione","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"317.3","Product ion m/z":"299"},{"Metabolite":"Cytidine-5''-monophosphate","Internal standard name":"IS-neg05_Suc-2233-d4-1","Ionization mode":"Positive","Precursor ion m/z":"324","Product ion m/z":"112"},{"Metabolite":"Acetaminophen glucuronide","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"328","Product ion m/z":"152"},{"Metabolite":"Nicotinamide mononucleotide","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"335","Product ion m/z":"123"},{"Metabolite":"N-Acetylglucosaminylasparagine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"336","Product ion m/z":"126"},{"Metabolite":"Thiamine monophosphate","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"345","Product ion m/z":"224"},{"Metabolite":"Corticosterone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"347","Product ion m/z":"329"},{"Metabolite":"Adenosine monophosphate","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"348.1","Product ion m/z":"136"},{"Metabolite":"Inosinic acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"349","Product ion m/z":"137"},{"Metabolite":"Chenodeoxycholic acid","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"357.3","Product ion m/z":"95.1"},{"Metabolite":"Cortisone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"361.2","Product ion m/z":"163.1"},{"Metabolite":"Hydrocortisone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"363","Product ion m/z":"121"},{"Metabolite":"Riboflavin","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"377","Product ion m/z":"243"},{"Metabolite":"S-Adenosyl-L-homocysteine","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"385","Product ion m/z":"136"},{"Metabolite":"S-Adenosylmethionine","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"399","Product ion m/z":"250"},{"Metabolite":"7-Ketocholesterol","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"401","Product ion m/z":"383"},{"Metabolite":"Thiamine pyrophosphate","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"425.01","Product ion m/z":"304"},{"Metabolite":"Folic Acid","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"442","Product ion m/z":"295"},{"Metabolite":"Menatetrenone","Internal standard name":"IS-pos05_Nic-2456-d4-1","Ionization mode":"Positive","Precursor ion m/z":"445.4","Product ion m/z":"225"},{"Metabolite":"Flavin mononucleotide","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"457","Product ion m/z":"439"},{"Metabolite":"Galactosylsphingosine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"462.34","Product ion m/z":"282.3"},{"Metabolite":"Citicoline","Internal standard name":"IS-pos03_GABA-d6-1","Ionization mode":"Positive","Precursor ion m/z":"489.1","Product ion m/z":"264"},{"Metabolite":"3,5-Diiodo-L-thyronine","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"526","Product ion m/z":"480"},{"Metabolite":"Biliverdin","Internal standard name":"IS-pos04_ACh-d9-1","Ionization mode":"Positive","Precursor ion m/z":"583","Product ion m/z":"297"},{"Metabolite":"NAD+","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"664","Product ion m/z":"524"},{"Metabolite":"Methyl vitamin B12","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"674","Product ion m/z":"147.3"},{"Metabolite":"Cyanocobalamin","Internal standard name":"IS-pos06_TMAO-d9-1","Ionization mode":"Positive","Precursor ion m/z":"678.5","Product ion m/z":"359.2"},{"Metabolite":"Nicotinamide adenine dinucleotide phosphate","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"744","Product ion m/z":"508"},{"Metabolite":"NADPH","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"746","Product ion m/z":"509"},{"Metabolite":"Acetyl coenzyme A","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"810","Product ion m/z":"303"},{"Metabolite":"Propionyl-CoA","Internal standard name":"IS-pos02_GlU-13C5-N15-1","Ionization mode":"Positive","Precursor ion m/z":"824","Product ion m/z":"317"}]
}

}