{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001933","ANALYSIS_ID":"AN003143","VERSION":"1","CREATED_ON":"September 30, 2021, 1:19 am"},

"PROJECT":{"PROJECT_TITLE":"Absolute quantification of plasma cytokines and metabolome reveals the glycylproline regulating antibody-fading in convalescent COVID-19 patients","PROJECT_SUMMARY":"COVID-19 pandemic has caused tremendous costs worldwide and is still threatening public health in the “new normal”. The association between neutralizing antibody levels and metabolic alterations in convalescent patients with COVID-19 is still poorly understood. In the present work, we conducted absolutely quantitative approach to profile the metabolomes in the plasma of the ordinary convalescent patients with antibody (CA), the convalescents of rapidly faded antibodies (CO) as well as the healthy subjects.","INSTITUTE":"Hong Kong Baptist University","LAST_NAME":"Yang","FIRST_NAME":"Zhu","ADDRESS":"OEW901, Oen Hall Building West Wing,, Ho Sin Hang Campus, Hong Kong Baptist University, Kowloon Tong, Kowloon, 999077, Hong Kong","EMAIL":"yangzhu@gmail.com","PHONE":"(+852)34115162"},

"STUDY":{"STUDY_TITLE":"Absolute quantification of plasma cytokines and metabolome reveals the glycylproline regulating antibody-fading in convalescent COVID-19 patients","STUDY_SUMMARY":"COVID-19 pandemic has caused tremendous costs worldwide and is still threatening public health in the “new normal”. The association between neutralizing antibody levels and metabolic alterations in convalescent patients with COVID-19 is still poorly understood. In the present work, we conducted absolutely quantitative approach to profile the metabolomes in the plasma of the ordinary convalescent patients with antibody (CA), the convalescents of rapidly faded antibodies (CO) as well as the healthy subjects.","INSTITUTE":"Hong Kong Baptist University","LAST_NAME":"Yang","FIRST_NAME":"Zhu","ADDRESS":"OEW901, Oen Hall Building West Wing,, Ho Sin Hang Campus, Hong Kong Baptist University, Kowloon Tong, Kowloon, 999077, Hong Kong","EMAIL":"yangzhu@gmail.com","PHONE":"(+852)34115162"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"23-73","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"H1",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"65","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H2",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"64","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H3",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"62","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H4",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"62","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H5",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"57","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H6",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"57","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H8",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"55","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H9",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"55","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H9.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H12",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"51","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H13",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"49","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H17",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"44","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H18",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"41","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H21",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"37","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H23",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"34","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H23.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H24",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"33","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H24.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H25",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"33","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H25.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H36",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"32","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H36.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H37",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"23","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H37.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H38",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"43","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H38.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H40",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"48","Sex":"M","Positive days":"-","RAW_FILE_NAME":"H40.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H7",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"56","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H11",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"53","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H14",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"49","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H15",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"48","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H16",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"46","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H19",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"41","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H19.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H26",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"31","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H26.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H27",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"29","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H27.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H28",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"26","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H28.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H30",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"25","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H30.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H31",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"23","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H31.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H32",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"30","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H32.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H34",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"38","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H34.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H35",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"29","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H35.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"H39",
"Factors":{"Group":"H"},
"Additional sample data":{"Age":"45","Sex":"F","Positive days":"-","RAW_FILE_NAME":"H39.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G1",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"31","Sex":"M","Positive days":"24","RAW_FILE_NAME":"G1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G2",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"73","Sex":"M","Positive days":"27","RAW_FILE_NAME":"G2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G11",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"70","Sex":"M","Positive days":"12","RAW_FILE_NAME":"G11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G14",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"67","Sex":"M","Positive days":"24","RAW_FILE_NAME":"G14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G16",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"40","Sex":"M","Positive days":"25","RAW_FILE_NAME":"G16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G21",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"56","Sex":"M","Positive days":"8","RAW_FILE_NAME":"G21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G34",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"61","Sex":"M","Positive days":"30","RAW_FILE_NAME":"G34.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G35",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"65","Sex":"M","Positive days":"24","RAW_FILE_NAME":"G35.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G37",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"62","Sex":"M","Positive days":"28","RAW_FILE_NAME":"G37.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G3",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"67","Sex":"F","Positive days":"23","RAW_FILE_NAME":"G3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G4",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"61","Sex":"F","Positive days":"31","RAW_FILE_NAME":"G4.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G8",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"65","Sex":"F","Positive days":"23","RAW_FILE_NAME":"G8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G15",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"63","Sex":"F","Positive days":"20","RAW_FILE_NAME":"G15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G18",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"51","Sex":"F","Positive days":"25","RAW_FILE_NAME":"G18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G30",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"52","Sex":"F","Positive days":"11","RAW_FILE_NAME":"G30.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G33",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"54","Sex":"F","Positive days":"22","RAW_FILE_NAME":"G33.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"G40",
"Factors":{"Group":"CA"},
"Additional sample data":{"Age":"52","Sex":"F","Positive days":"28","RAW_FILE_NAME":"G40.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N2",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"64","Sex":"M","Positive days":"23","RAW_FILE_NAME":"N2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N5",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"58","Sex":"M","Positive days":"15","RAW_FILE_NAME":"N5.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N8",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"57","Sex":"M","Positive days":"27","RAW_FILE_NAME":"N8.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N12",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"50","Sex":"M","Positive days":"31","RAW_FILE_NAME":"N12.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N14",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"49","Sex":"M","Positive days":"28","RAW_FILE_NAME":"N14.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N15",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"48","Sex":"M","Positive days":"20","RAW_FILE_NAME":"N15.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N16",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"48","Sex":"M","Positive days":"28","RAW_FILE_NAME":"N16.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N17",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"48","Sex":"M","Positive days":"24","RAW_FILE_NAME":"N17.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N18",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"45","Sex":"M","Positive days":"23","RAW_FILE_NAME":"N18.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N20",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"45","Sex":"M","Positive days":"24","RAW_FILE_NAME":"N20.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N23",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"42","Sex":"M","Positive days":"31","RAW_FILE_NAME":"N23.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N27",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"39","Sex":"M","Positive days":"26","RAW_FILE_NAME":"N27.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N34",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"35","Sex":"M","Positive days":"34","RAW_FILE_NAME":"N34.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N36",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"32","Sex":"M","Positive days":"28","RAW_FILE_NAME":"N36.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N37",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"30","Sex":"M","Positive days":"24","RAW_FILE_NAME":"N37.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N38",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"28","Sex":"M","Positive days":"36","RAW_FILE_NAME":"N38.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N40",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"26","Sex":"M","Positive days":"37","RAW_FILE_NAME":"N40.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N1",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"67","Sex":"F","Positive days":"25","RAW_FILE_NAME":"N1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N3",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"63","Sex":"F","Positive days":"22","RAW_FILE_NAME":"N3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N6",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"58","Sex":"F","Positive days":"30","RAW_FILE_NAME":"N6.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N7",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"58","Sex":"F","Positive days":"23","RAW_FILE_NAME":"N7.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N11",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"50","Sex":"F","Positive days":"10","RAW_FILE_NAME":"N11.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N13",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"50","Sex":"F","Positive days":"21","RAW_FILE_NAME":"N13.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N21",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"44","Sex":"F","Positive days":"36","RAW_FILE_NAME":"N21.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N22",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"43","Sex":"F","Positive days":"21","RAW_FILE_NAME":"N22.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N28",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"38","Sex":"F","Positive days":"17","RAW_FILE_NAME":"N28.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N29",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"38","Sex":"F","Positive days":"18","RAW_FILE_NAME":"N29.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N32",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"36","Sex":"F","Positive days":"20","RAW_FILE_NAME":"N32.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N35",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"35","Sex":"F","Positive days":"23","RAW_FILE_NAME":"N35.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"N39",
"Factors":{"Group":"CO"},
"Additional sample data":{"Age":"28","Sex":"F","Positive days":"10","RAW_FILE_NAME":"N39.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"All the convalescent patients (both CA and CO groups) were discharged from the hospital after two consecutive negative results from throat swab tests for SARS-CoV-2. All patients were followed up for months after discharging and their plasma samples were collected 60 -100 days after the first onset of the disease symptoms onset. All blood samples were collected with potassium-EDTA blood collection tubes after overnight fasting. We classified the convalescent patients into the CA and CO groups according to the results of the ELISA test of anti-SARS-CoV-2 IgG following the manufacturer’s instructions.","SAMPLE_TYPE":"Blood (plasma)"},

"TREATMENT":{"TREATMENT_SUMMARY":"We classified the convalescent patients into the CA and CO groups according to the results of the ELISA test of anti-SARS-CoV-2 IgG following the manufacturer’s instructions. Briefly, 100 μL of diluted plasma samples (1:100 to 1: 800 dilution) was added to pre-coated plates, and the plates were then incubated at 37°C for 1 h. After washing, 100 μL of horseradish peroxidase (HRP)-conjugated RBD protein of SARS-CoV-2 was added into each well, followed by 30 more min of incubation at 37°C. After washing, the OD value at 450 nm (A450) was determined. The cutoff for negative was calculated by summing 0.090 and the average A450 of negative-control. A sample was determined negative when its A450 was below this cutoff value."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolomics of plasma samples were prepared and quantified as according to previously described method with modification. In brief, the standard solutions (5.0 mg/mL) were made by dissolving the accurately weighed chemicals in appropriate solutions including water, methanol, sodium hydroxide solution, or hydrochloric acid solution. Then the stock calibration solutions were mixed from the appropriate amounts of individual stock solutions following the instruction of the manufacturer. After thawing at 4°C, 20-μL aliquots of the samples were added to a 96-well plate. Also were added to the plate the calibration solutions of eight various concentrations, quality control (QC) samples (equally mixed samples), as well as solvent blank. Then 120 μL of standard solution was added to each well. The microporous plate was covered with aluminum film, placed on constant temperature mixer, and vibrated at 10℃, 650rpm for 20min. After centrifugation at 4000g for 20 min, 30μl supernatant from each well was transferred to a new 96-well plate. The derivative reagents of Q300 Kit were added to all wells and the plate was covered and incubated at 1200 rpm at 30℃ to carry out derivatization for 60 min. After derivatization, 330 μL of precooled 50% methanol solution was added to each well and mixed with the samples at 1200 rpm at 10℃ for 5 minutes. Then the plat were centrifuged at 4000g, 4°C for 30 minutes. Finally, the supernatant was further transferred to a new 96-well plate and put into the automatic sampler of UPLC-MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"The Shim-pack UFLC SHIMADZU CBM A ultrahigh-performance liquid chromatography (UHPLC) system (SHIMADZU, Japan) coupled with QTRAP 6500+ triple quadrupole mass spectrometer (Sciex, Washington, USA) was used to analyze the metabolomics. ACQUITY UPLC BEH C18 1.7 µm VanGuard pre-column (2.1mm × 5 mm) and ACQUITY UPLC BEH C18 1.7 µm analytical column (2.1 × 100 mm) (Waters Corporation, Milford, MA, USA) were applied to this system. The mobile phases A and B were 0.1% formic acid solution in water and acetonitrile-IPA mixture (70:30, v/v), respectively. A 5-μL injection of each sample was maintained at 40 °C and the flow rate was 0.40 mL/min. The mobile phase gradient was: 0-1 min (5% B), 1-11min (5-78% B), 11-13.5 min (78-95% B), 13.5-14 min (95-100% B), 14-16 min (100% B), 16-16.1 min (100-5% B), and 16.1-18 min (5% B).","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"The Shim-pack UFLC SHIMADZU CBM A ultrahigh-performance liquid chromatography (UHPLC) system","COLUMN_NAME":"ACQUITY UPLC BEH C18 1.7 µm analytical column (2.1 × 100 mm)"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 6500 QTrap","INSTRUMENT_TYPE":"Ion trap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"The Shim-pack UFLC SHIMADZU CBM A ultrahigh-performance liquid chromatography (UHPLC) system (SHIMADZU, Japan) coupled with QTRAP 6500+ triple quadrupole mass spectrometer (Sciex, Washington, USA) was used to analyze the metabolomics. ACQUITY UPLC BEH C18 1.7 µm VanGuard pre-column (2.1mm × 5 mm) and ACQUITY UPLC BEH C18 1.7 µm analytical column (2.1 × 100 mm) (Waters Corporation, Milford, MA, USA) were applied to this system. The mass spectrometer was operated in the both positive and negative modes, with capillary voltages of 1.5 and 2.0 kV, respectively. The source and desolvation temperatures were 150°C and 550 °C, respectively. The flow rate of desolvation gas was 1000 L/Hr."},

"MS_METABOLITE_DATA":{
"Units":"µM",

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key":"YWWVWXASSLXJHU-AATRIKPKSA-N","Smiles":"CCCCC=CCCCCCCCC(O)=O","Formula":"C14H26O2","Mass":"226.19328","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"27","Ionization mode":"ES-","Reference RT (min)":"12.64","Ion Pairs":"360.2>136.8","Measured RT (min)":"12.073"},{"Metabolite":"Lysine","HMDB ID":"HMDB0000182","PubChem CID":"5962","InChi key":"KDXKERNSBIXSRK-YFKPBYRVSA-N","Smiles":"NCCCC[C@@H](N)C(O)=O |&1:5|","Formula":"C6H14N2O2","Mass":"146.105528","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"0.82","Ion Pairs":"282.1>83.8","Measured RT (min)":"0.881"},{"Metabolite":"Histidine","HMDB ID":"HMDB0000177","PubChem CID":"6274","InChi key":"HNDVDQJCIGZPNO-YFKPBYRVSA-N","Smiles":"N[C@@H](Cc1c[nH]c[n]1)C(O)=O |&1:1|","Formula":"C6H9N3O2","Mass":"155.069477","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"12","Ionization mode":"ES+","Reference RT (min)":"0.8","Ion Pairs":"291>273.9","Measured RT (min)":"0.871"},{"Metabolite":"Arginine","HMDB ID":"HMDB0000517","PubChem CID":"6322","InChi key":"ODKSFYDXXFIFQN-BYPYZUCNSA-N","Smiles":"NC(=N)NCCC[C@@H](N)C(O)=O |&1:7|","Formula":"C6H14N4O2","Mass":"174.111676","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"12","Ionization mode":"ES+","Reference RT (min)":"0.67","Ion Pairs":"310.20>293.00","Measured RT (min)":"0.941"},{"Metabolite":"Ornithine","HMDB ID":"HMDB0000214","PubChem CID":"6262","InChi key":"AHLPHDHHMVZTML-BYPYZUCNSA-N","Smiles":"NCCC[C@@H](N)C(O)=O |&1:4|","Formula":"C5H12N2O2","Mass":"132.089878","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"0.8","Ion Pairs":"268.00>70.00","Measured RT (min)":"0.845"},{"Metabolite":"Glutamine","HMDB ID":"HMDB0000641","PubChem CID":"5961","InChi key":"ZDXPYRJPNDTMRX-VKHMYHEASA-N","Smiles":"NC(=O)CC[C@@H](N)C(O)=O |&1:5|","Formula":"C5H10N2O3","Mass":"146.069143","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"12","Ionization mode":"ES+","Reference RT (min)":"1.6","Ion Pairs":"282.00>114.00","Measured RT (min)":"1.609"},{"Metabolite":"Glutamic acid","HMDB ID":"HMDB0000148","PubChem CID":"33032","InChi key":"WHUUTDBJXJRKMK-VKHMYHEASA-N","Smiles":"N[C@@H](CCC(O)=O)C(O)=O |&1:1|","Formula":"C5H9NO4","Mass":"147.053159","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"12","Ionization mode":"ES+","Reference RT (min)":"3.25","Ion Pairs":"265>114","Measured RT (min)":"3.367"},{"Metabolite":"Cystine","HMDB ID":"HMDB0000192","PubChem CID":"67678","InChi key":"LEVWYRKDKASIDU-IMJSIDKUSA-N","Smiles":"N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O |&1:1,6|","Formula":"C6H12N2O4S2","Mass":"240.023852","Class":"Amino acids and peptides","Cone(V)":"70","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"2.391","Ion Pairs":"376.1>166.1","Measured RT (min)":"2.457"},{"Metabolite":"Carnosine","HMDB ID":"HMDB0000033","PubChem CID":"439224","InChi key":"CQOVPNPJLQNMDC-ZETCQYMHSA-N","Smiles":"NCCC(=O)N[C@@H](Cc1c[nH]c[n]1)C(O)=O |&1:6|","Formula":"C9H14N4O3","Mass":"226.106591","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"12","Ionization mode":"ES+","Reference RT (min)":"0.88","Ion Pairs":"362.1>314.9","Measured RT (min)":"0.888"},{"Metabolite":"Dimethylglycine","HMDB ID":"HMDB0000092","PubChem CID":"673","InChi key":"FFDGPVCHZBVARC-UHFFFAOYSA-N","Smiles":"CN(C)CC(O)=O","Formula":"C4H9NO2","Mass":"103.063329","Class":"Amino acids and peptides","Cone(V)":"50","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"1.66","Ion Pairs":"239>151.8","Measured RT (min)":"1.76"},{"Metabolite":"gamma-Aminobutyric acid","HMDB ID":"HMDB0000112","PubChem CID":"119","InChi key":"BTCSSZJGUNDROE-UHFFFAOYSA-N","Smiles":"NCCCC(O)=O","Formula":"C4H9NO2","Mass":"103.063329","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"1.92","Ion Pairs":"239>221.9","Measured RT (min)":"1.899"},{"Metabolite":"Serine","HMDB ID":"HMDB0000187","PubChem CID":"5951","InChi key":"MTCFGRXMJLQNBG-REOHCLBHSA-N","Smiles":"N[C@@H](CO)C(O)=O |&1:1|","Formula":"C3H7NO3","Mass":"105.042594","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"1.47","Ion Pairs":"241>205.9","Measured RT (min)":"1.509"},{"Metabolite":"Threonine","HMDB ID":"HMDB0000167","PubChem CID":"6288","InChi key":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","Smiles":"C[C@@H](O)[C@H](N)C(O)=O |&1:1,3|","Formula":"C4H9NO3","Mass":"119.058244","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"50","Ionization mode":"ES+","Reference RT (min)":"1.92","Ion Pairs":"255>219.9","Measured RT (min)":"1.892"},{"Metabolite":"Homoserine","HMDB ID":"HMDB0000719","PubChem CID":"12647","InChi key":"UKAUYVFTDYCKQA-VKHMYHEASA-N","Smiles":"N[C@@H](CCO)C(O)=O |&1:1|","Formula":"C4H9NO3","Mass":"119.058244","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"1.71","Ion Pairs":"255>237.9","Measured RT (min)":"1.899"},{"Metabolite":"Creatine","HMDB ID":"HMDB0000064","PubChem CID":"586","InChi key":"CVSVTCORWBXHQV-UHFFFAOYSA-N","Smiles":"CN(CC(O)=O)C(N)=N","Formula":"C4H9N3O2","Mass":"131.069477","Class":"Amino acids and peptides","Cone(V)":"50","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"2.01","Ion Pairs":"267>113.8","Measured RT (min)":"2.062"},{"Metabolite":"Threonic acid","HMDB ID":"HMDB0000943","PubChem CID":"5460407","InChi key":"JPIJQSOTBSSVTP-STHAYSLISA-N","Smiles":"OC[C@@H](O)[C@H](O)C(O)=O |&1:2,4|","Formula":"C4H8O5","Mass":"136.037175","Class":"Carbohydrates","Cone(V)":"50","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"2.1","Ion Pairs":"272>117.8","Measured RT (min)":"2.164"},{"Metabolite":"Hydroxypropionic acid","HMDB ID":"HMDB0000700","PubChem CID":"68152","InChi key":"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","Smiles":"OCCC(O)=O","Formula":"C3H6O3","Mass":"90.031695","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"2.91","Ion Pairs":"226>153.8","Measured RT (min)":"3.012"},{"Metabolite":"Gly-Pro","HMDB ID":"HMDB0000721","PubChem CID":"3013625","InChi key":"KZNQNBZMBZJQJO-YFKPBYRVSA-N","Smiles":"NCC(=O)N1CCC[C@@H]1C(O)=O |&1:8|","Formula":"C7H12N2O3","Mass":"172.084793","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"2.66","Ion Pairs":"308>126.8","Measured RT (min)":"2.75"},{"Metabolite":"AMP","HMDB ID":"HMDB0000045","PubChem CID":"6083","InChi key":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","Smiles":"Nc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |&1:10,12,19,21|","Formula":"C10H14N5O7P","Mass":"347.063088","Class":"Purines","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"2.34","Ion Pairs":"483>135.9","Measured RT (min)":"2.414"},{"Metabolite":"GMP","HMDB ID":"HMDB0001397","PubChem CID":"135398631","InChi key":"RQFCJASXJCIDSX-UUOKFMHZSA-N","Smiles":"NC1NC(=O)c2[n]c[n]([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2N=1 |&1:9,11,18,20|","Formula":"C10H14N5O8P","Mass":"363.058003","Class":"Purines","Cone(V)":"60","Collision (eV)":"11","Ionization mode":"ES+","Reference RT (min)":"2.2","Ion Pairs":"499>151.8","Measured RT (min)":"2.289"},{"Metabolite":"1H-Indole-3-acetamide","HMDB ID":"HMDB0029739","PubChem CID":"397","InChi key":"ZOAMBXDOGPRZLP-UHFFFAOYSA-N","Smiles":"NC(=O)Cc1c[nH]c2ccccc21","Formula":"C10H10N2O","Mass":"174.079313","Class":"Organoheterocyclic compounds","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"3.48","Ion Pairs":"174.9>129.8","Measured RT (min)":"3.528"},{"Metabolite":"Lactic acid","HMDB ID":"HMDB0000190","PubChem CID":"107689","InChi key":"JVTAAEKCZFNVCJ-REOHCLBHSA-N","Smiles":"C[C@@H](O)C(O)=O |&1:1|","Formula":"C3H6O3","Mass":"90.031695","Class":"Organic acids","Cone(V)":"30","Collision (eV)":"14","Ionization mode":"ES+","Reference RT (min)":"3.4","Ion Pairs":"226>164.8","Measured RT (min)":"3.448"},{"Metabolite":"Nicotinic acid","HMDB ID":"HMDB0001488","PubChem CID":"938","InChi key":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","Smiles":"OC(=O)c1ccc[n]c1","Formula":"C6H5NO2","Mass":"123.032029","Class":"Organoheterocyclic compounds","Cone(V)":"60","Collision (eV)":"25","Ionization mode":"ES+","Reference RT (min)":"3.95","Ion Pairs":"259>137.8","Measured RT (min)":"4.085"},{"Metabolite":"Methylcysteine","HMDB ID":"HMDB0002108","PubChem CID":"24417","InChi key":"IDIDJDIHTAOVLG-VKHMYHEASA-N","Smiles":"CSC[C@@H](N)C(O)=O |&1:3|","Formula":"C4H9NO2S","Mass":"135.035401","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"3.19","Ion Pairs":"271>205.8","Measured RT (min)":"3.232"},{"Metabolite":"3-Aminobenzoic acid","HMDB ID":"HMDB0001891","PubChem CID":"7419","InChi key":"XFDUHJPVQKIXHO-UHFFFAOYSA-N","Smiles":"NC1=CC=CC(=C1)C(O)=O","Formula":"C7H7NO2","Mass":"137.0476785","Class":"Benzenoids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"3.98","Ion Pairs":"273>120","Measured RT (min)":"3.997"},{"Metabolite":"Tyrosine","HMDB ID":"HMDB0000158","PubChem CID":"6057","InChi key":"OUYCCCASQSFEME-QMMMGPOBSA-N","Smiles":"N[C@@H](Cc1ccc(O)cc1)C(O)=O |&1:1|","Formula":"C9H11NO3","Mass":"181.073894","Class":"Amino acids and peptides","Cone(V)":"50","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"3.37","Ion Pairs":"317.1>299.9","Measured RT (min)":"3.405"},{"Metabolite":"3,4-Dihydroxyhydrocinnamic acid","HMDB ID":"HMDB0000423","PubChem CID":"348154","InChi key":"DZAUWHJDUNRCTF-UHFFFAOYSA-N","Smiles":"Oc1cc(CCC(O)=O)ccc1O","Formula":"C9H10O4","Mass":"182.05791","Class":"Phenylpropanoids","Cone(V)":"60","Collision (eV)":"12","Ionization mode":"ES+","Reference RT (min)":"3.31","Ion Pairs":"318.1>164.8","Measured RT (min)":"3.317"},{"Metabolite":"Asparagine","HMDB ID":"HMDB0000168","PubChem CID":"6267","InChi key":"DCXYFEDJOCDNAF-REOHCLBHSA-N","Smiles":"NC(=O)C[C@@H](N)C(O)=O |&1:4|","Formula":"C4H8N2O3","Mass":"132.053493","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"3.4","Ion Pairs":"403.1>194.8","Measured RT (min)":"3.447"},{"Metabolite":"Phenylalanine","HMDB ID":"HMDB0000159","PubChem CID":"6140","InChi key":"COLNVLDHVKWLRT-QMMMGPOBSA-N","Smiles":"N[C@@H](Cc1ccccc1)C(O)=O |&1:1|","Formula":"C9H11NO2","Mass":"165.078979","Class":"Amino acids and peptides","Cone(V)":"60","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"4.84","Ion Pairs":"301.1>283.9","Measured RT (min)":"4.876"},{"Metabolite":"Kynurenine","HMDB ID":"HMDB0000684","PubChem CID":"161166","InChi key":"YGPSJZOEDVAXAB-QMMMGPOBSA-N","Smiles":"Nc1ccccc1C(=O)C[C@@H](N)C(O)=O |&1:10|","Formula":"C10H12N2O3","Mass":"208.084793","Class":"Organooxygen compounds","Cone(V)":"60","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"4.49","Ion Pairs":"344.1>308.9","Measured RT (min)":"4.534"},{"Metabolite":"Aspartic acid","HMDB ID":"HMDB0000191","PubChem CID":"5960","InChi key":"CKLJMWTZIZZHCS-REOHCLBHSA-N","Smiles":"N[C@@H](CC(O)=O)C(O)=O |&1:1|","Formula":"C4H7NO4","Mass":"133.037509","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"11","Ionization mode":"ES+","Reference RT (min)":"4.73","Ion Pairs":"404.1>386.9","Measured RT (min)":"4.737"},{"Metabolite":"Aminoadipic acid","HMDB ID":"HMDB0000510","PubChem CID":"469","InChi key":"OYIFNHCXNCRBQI-UHFFFAOYSA-N","Smiles":"NC(CCCC(O)=O)C(O)=O","Formula":"C6H11NO4","Mass":"161.068809","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"14","Ionization mode":"ES+","Reference RT (min)":"4.95","Ion Pairs":"432>415","Measured RT (min)":"5.035"},{"Metabolite":"Glucaric acid","HMDB ID":"HMDB0000663","PubChem CID":"33037","InChi key":"DSLZVSRJTYRBFB-LLEIAEIESA-N","Smiles":"OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O |&1:3,5,7,9|","Formula":"C6H10O8","Mass":"210.03757","Class":"Fatty acids","Cone(V)":"30","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"5","Ion Pairs":"481.1>327.9","Measured RT (min)":"5.095"},{"Metabolite":"2-Hydroxy-3-methylbutyric acid","HMDB ID":"HMDB0000407","PubChem CID":"853180","InChi key":"NGEWQZIDQIYUNV-BYPYZUCNSA-N","Smiles":"CC(C)[C@@H](O)C(O)=O |&1:3|","Formula":"C5H10O3","Mass":"118.062995","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"5.37","Ion Pairs":"254>235.9","Measured RT (min)":"5.429"},{"Metabolite":"4-Hydroxybenzoic acid","HMDB ID":"HMDB0000500","PubChem CID":"135","InChi key":"FJKROLUGYXJWQN-UHFFFAOYSA-N","Smiles":"Oc1ccc(cc1)C(O)=O","Formula":"C7H6O3","Mass":"138.031695","Class":"Benzenoids","Cone(V)":"60","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"5.26","Ion Pairs":"274>120.8","Measured RT (min)":"5.312"},{"Metabolite":"ortho-Hydroxyphenylacetic acid","HMDB ID":"HMDB0000669","PubChem CID":"11970","InChi key":"CCVYRRGZDBSHFU-UHFFFAOYSA-N","Smiles":"Oc1ccccc1CC(O)=O","Formula":"C8H8O3","Mass":"152.047345","Class":"Benzenoids","Cone(V)":"30","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"5.86","Ion Pairs":"287.8>153.8","Measured RT (min)":"5.905"},{"Metabolite":"Hippuric acid","HMDB ID":"HMDB0000714","PubChem CID":"464","InChi key":"QIAFMBKCNZACKA-UHFFFAOYSA-N","Smiles":"OC(=O)CNC(=O)c1ccccc1","Formula":"C9H9NO3","Mass":"179.058244","Class":"Benzenoids","Cone(V)":"30","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"5.7","Ion Pairs":"315.1>161.8","Measured RT (min)":"5.752"},{"Metabolite":"N-Acetylalanine","HMDB ID":"HMDB0000766","PubChem CID":"88064","InChi key":"KTHDTJVBEPMMGL-VKHMYHEASA-N","Smiles":"CC(=O)N[C@@H](C)C(O)=O |&1:4|","Formula":"C5H9NO3","Mass":"131.058244","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"5.15","Ion Pairs":"402>248.9","Measured RT (min)":"5.135"},{"Metabolite":"Malic acid","HMDB ID":"HMDB0000156","PubChem CID":"222656","InChi key":"BJEPYKJPYRNKOW-REOHCLBHSA-N","Smiles":"OC(=O)[C@@H](O)CC(O)=O |&1:3|","Formula":"C4H6O5","Mass":"134.021525","Class":"TCA acids","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"5.73","Ion Pairs":"405.1>153.8","Measured RT (min)":"5.787"},{"Metabolite":"N-Acetylaspartic acid","HMDB ID":"HMDB0000812","PubChem CID":"65065","InChi key":"OTCCIMWXFLJLIA-BYPYZUCNSA-N","Smiles":"CC(=O)N[C@@H](CC(O)=O)C(O)=O |&1:4|","Formula":"C6H9NO5","Mass":"175.048074","Class":"Amino acids and peptides","Cone(V)":"60","Collision (eV)":"12","Ionization mode":"ES+","Reference RT (min)":"5.66","Ion Pairs":"446.2>292.9","Measured RT (min)":"5.712"},{"Metabolite":"2-Methylbutanoic acid","HMDB ID":"HMDB0002176","PubChem CID":"8314","InChi key":"WLAMNBDJUVNPJU-UHFFFAOYSA-N","Smiles":"CCC(C)C(O)=O","Formula":"C5H10O2","Mass":"102.0680796","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"6.17","Ion Pairs":"238>56.7","Measured RT (min)":"6.266"},{"Metabolite":"Benzoic acid","HMDB ID":"HMDB0001870","PubChem CID":"243","InChi key":"WPYMKLBDIGXBTP-UHFFFAOYSA-N","Smiles":"OC(=O)c1ccccc1","Formula":"C7H6O2","Mass":"122.03678","Class":"Benzenoids","Cone(V)":"60","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"6.41","Ion Pairs":"258>104.8","Measured RT (min)":"6.458"},{"Metabolite":"Phenylacetic acid","HMDB ID":"HMDB0000209","PubChem CID":"999","InChi key":"WLJVXDMOQOGPHL-UHFFFAOYSA-N","Smiles":"OC(=O)Cc1ccccc1","Formula":"C8H8O2","Mass":"136.05243","Class":"Benzenoids","Cone(V)":"30","Collision (eV)":"23","Ionization mode":"ES+","Reference RT (min)":"6.76","Ion Pairs":"272>78.8","Measured RT (min)":"6.876"},{"Metabolite":"Indoleacetic acid","HMDB ID":"HMDB0000197","PubChem CID":"802","InChi key":"SEOVTRFCIGRIMH-UHFFFAOYSA-N","Smiles":"OC(=O)Cc1c[nH]c2ccccc21","Formula":"C10H9NO2","Mass":"175.063329","Class":"Organoheterocyclic compounds","Cone(V)":"60","Collision (eV)":"15","Ionization mode":"ES+","Reference RT (min)":"6.78","Ion Pairs":"311>129.8","Measured RT (min)":"6.829"},{"Metabolite":"Fumaric acid","HMDB ID":"HMDB0000134","PubChem CID":"444972","InChi key":"VZCYOOQTPOCHFL-OWOJBTEDSA-N","Smiles":"OC(=O)/C=C/C(O)=O","Formula":"C4H4O4","Mass":"116.01096","Class":"TCA acids","Cone(V)":"40","Collision (eV)":"18","Ionization mode":"ES+","Reference RT (min)":"6.57","Ion Pairs":"387>233.8","Measured RT (min)":"6.769"},{"Metabolite":"cis-/trans-Aconitic acid","HMDB ID":"HMDB0000072; HMDB0000958","PubChem CID":"643757; 444212","InChi key":"GTZCVFVGUGFEME-IWQZZHSRSA-N; GTZCVFVGUGFEME-HNQUOIGGSA-N","Smiles":"OC(=O)/C(/CC(O)=O)=CC(O)=O; OC(=O)/C(/CC(O)=O)=C/C(O)=O","Formula":"C6H6O6","Mass":"174.01644","Class":"TCA acids","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"6.24","Ion Pairs":"443>245.9","Measured RT (min)":"6.352"},{"Metabolite":"3-Indolepropionic acid","HMDB ID":"HMDB0002302","PubChem CID":"3744","InChi key":"GOLXRNDWAUTYKT-UHFFFAOYSA-N","Smiles":"OC(=O)CCc1c[nH]c2ccccc12","Formula":"C11H11NO2","Mass":"189.078979","Class":"Organoheterocyclic compounds","Cone(V)":"30","Collision (eV)":"14","Ionization mode":"ES+","Reference RT (min)":"7.33","Ion Pairs":"325.1>129.8","Measured RT (min)":"7.371"},{"Metabolite":"4-Hydroxyphenylpyruvic acid","HMDB ID":"HMDB0000707","PubChem CID":"979","InChi key":"KKADPXVIOXHVKN-UHFFFAOYSA-N","Smiles":"OC(=O)C(=O)Cc1ccc(O)cc1","Formula":"C9H8O4","Mass":"180.04226","Class":"Benzenoids","Cone(V)":"60","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"8.69","Ion Pairs":"451.1>297.9","Measured RT (min)":"8.806"},{"Metabolite":"Azelaic acid","HMDB ID":"HMDB0000784","PubChem CID":"2266","InChi key":"BDJRBEYXGGNYIS-UHFFFAOYSA-N","Smiles":"OC(=O)CCCCCCCC(O)=O","Formula":"C9H16O4","Mass":"188.10486","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"7.83","Ion Pairs":"459.2>288","Measured RT (min)":"7.886"},{"Metabolite":"Ketoisovaleric acid","HMDB ID":"HMDB0000019","PubChem CID":"49","InChi 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(min)":"10.03"},{"Metabolite":"Phenylpyruvic acid","HMDB ID":"HMDB0000205","PubChem CID":"997","InChi key":"BTNMPGBKDVTSJY-UHFFFAOYSA-N","Smiles":"OC(=O)C(=O)Cc1ccccc1","Formula":"C9H8O3","Mass":"164.047345","Class":"Benzenoids","Cone(V)":"30","Collision (eV)":"10","Ionization mode":"ES+","Reference RT (min)":"10.12","Ion Pairs":"435.1>281.9","Measured RT (min)":"10.145"},{"Metabolite":"Methylmalonic acid","HMDB ID":"HMDB0000202","PubChem CID":"487","InChi key":"ZIYVHBGGAOATLY-UHFFFAOYSA-N","Smiles":"CC(C(O)=O)C(O)=O","Formula":"C4H6O4","Mass":"118.02661","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"14","Ionization mode":"ES+","Reference RT (min)":"6","Ion Pairs":"389.1>235.8","Measured RT (min)":"6.091"},{"Metabolite":"Glycine","HMDB ID":"HMDB0000123","PubChem CID":"750","InChi key":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","Smiles":"NCC(O)=O","Formula":"C2H5NO2","Mass":"75.032029","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"1.44","Ion Pairs":"209>136.8","Measured RT (min)":"1.48"},{"Metabolite":"Guanidoacetic acid","HMDB ID":"HMDB0000128","PubChem CID":"763","InChi key":"BPMFZUMJYQTVII-UHFFFAOYSA-N","Smiles":"NC(=N)NCC(O)=O","Formula":"C3H7N3O2","Mass":"117.053827","Class":"Amino acids and peptides","Cone(V)":"50","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"1.75","Ion Pairs":"251>209","Measured RT (min)":"1.793"},{"Metabolite":"Gluconolactone","HMDB ID":"HMDB0000150","PubChem CID":"7027","InChi key":"PHOQVHQSTUBQQK-SQOUGZDYSA-N","Smiles":"OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O |&1:2,6,8,10|","Formula":"C6H10O6","Mass":"178.04774","Class":"Carbohydrates","Cone(V)":"50","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"1.9","Ion Pairs":"330>209.8","Measured RT (min)":"1.985"},{"Metabolite":"Glycolic acid","HMDB ID":"HMDB0000115","PubChem CID":"757","InChi 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(min)":"2.453"},{"Metabolite":"Proline","HMDB ID":"HMDB0000162","PubChem CID":"145742","InChi key":"ONIBWKKTOPOVIA-BYPYZUCNSA-N","Smiles":"OC(=O)[C@@H]1CCCN1 |&1:3|","Formula":"C5H9NO2","Mass":"115.063329","Class":"Amino acids and peptides","Cone(V)":"40","Collision (eV)":"22","Ionization mode":"ES-","Reference RT (min)":"2.43","Ion Pairs":"249>136.8","Measured RT (min)":"2.45"},{"Metabolite":"N-Acetylglycine","HMDB ID":"HMDB0000532","PubChem CID":"10972","InChi key":"OKJIRPAQVSHGFK-UHFFFAOYSA-N","Smiles":"CC(=O)NCC(O)=O","Formula":"C4H7NO3","Mass":"117.042594","Class":"Amino acids and peptides","Cone(V)":"50","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"2.9","Ion Pairs":"251>136.8","Measured RT (min)":"2.934"},{"Metabolite":"Pipecolic acid","HMDB ID":"HMDB0000716","PubChem CID":"439227","InChi key":"HXEACLLIILLPRG-YFKPBYRVSA-N","Smiles":"OC(=O)[C@@H]1CCCCN1 |&1:3|","Formula":"C6H11NO2","Mass":"129.078979","Class":"Amino acids and peptides","Cone(V)":"46","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"2.76","Ion Pairs":"263>136.8","Measured RT (min)":"2.786"},{"Metabolite":"Erythronic acid","HMDB ID":"HMDB0000613","PubChem CID":"2781043","InChi key":"JPIJQSOTBSSVTP-PWNYCUMCSA-N","Smiles":"OC[C@@H](O)[C@@H](O)C(O)=O |&1:2,4|","Formula":"C4H8O5","Mass":"136.037175","Class":"Carbohydrates","Cone(V)":"34","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"2.05","Ion Pairs":"270>136.8","Measured RT (min)":"2.162"},{"Metabolite":"N-Acetylserine","HMDB ID":"HMDB0002931","PubChem CID":"65249","InChi key":"JJIHLJJYMXLCOY-BYPYZUCNSA-N","Smiles":"CC(=O)N[C@@H](CO)C(O)=O |&1:4|","Formula":"C5H9NO4","Mass":"147.053159","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"2.7","Ion Pairs":"280.9>250.9","Measured RT (min)":"2.743"},{"Metabolite":"Shikimic acid","HMDB ID":"HMDB0003070","PubChem CID":"8742","InChi 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(min)":"3.703"},{"Metabolite":"2-Hydroxyisobutyric acid","HMDB ID":"HMDB0000729","PubChem CID":"11671","InChi key":"BWLBGMIXKSTLSX-UHFFFAOYSA-N","Smiles":"CC(C)(O)C(O)=O","Formula":"C4H8O3","Mass":"104.047345","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"3.88","Ion Pairs":"237.8>151.8","Measured RT (min)":"3.982"},{"Metabolite":"2-Hydroxybutyric acid","HMDB ID":"HMDB0000008","PubChem CID":"11266","InChi key":"AFENDNXGAFYKQO-UHFFFAOYSA-N","Smiles":"CCC(O)C(O)=O","Formula":"C4H8O3","Mass":"104.047345","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"4.3","Ion Pairs":"237.8>151.8","Measured RT (min)":"4.405"},{"Metabolite":"3-Hydroxyisovaleric acid","HMDB ID":"HMDB0000754","PubChem CID":"69362","InChi key":"AXFYFNCPONWUHW-UHFFFAOYSA-N","Smiles":"CC(C)(O)CC(O)=O","Formula":"C5H10O3","Mass":"118.062995","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization 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|&1:4|","Formula":"C6H13NO2","Mass":"131.094629","Class":"Amino acids and peptides","Cone(V)":"46","Collision (eV)":"22","Ionization mode":"ES-","Reference RT (min)":"4.36","Ion Pairs":"265>136.8","Measured RT (min)":"4.38"},{"Metabolite":"Xylose","HMDB ID":"HMDB0000098","PubChem CID":"135191","InChi key":"SRBFZHDQGSBBOR-IOVATXLUSA-N","Smiles":"O[C@@H]1COC(O)[C@H](O)[C@H]1O |&1:1,6,8|","Formula":"C5H10O5","Mass":"150.052825","Class":"Carbohydrates","Cone(V)":"40","Collision (eV)":"12","Ionization mode":"ES-","Reference RT (min)":"3.88","Ion Pairs":"283.8>205.8","Measured RT (min)":"3.989"},{"Metabolite":"D-Ribulose","HMDB ID":"HMDB0000621","PubChem CID":"151261","InChi key":"ZAQJHHRNXZUBTE-NQXXGFSBSA-N","Smiles":"O[C@@H](CO)[C@H](O)C(=O)CO |&1:1,4|","Formula":"C5H10O6","Mass":"166.04774","Class":"Carbohydrates","Cone(V)":"40","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"4.11","Ion Pairs":"284>136.8","Measured RT (min)":"4.276"},{"Metabolite":"Xylulose","HMDB 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mode":"ES-","Reference RT (min)":"3.88","Ion Pairs":"313.9>235.9","Measured RT (min)":"3.907"},{"Metabolite":"N-Acetyl-D-glucosamine","HMDB ID":"HMDB0000215","PubChem CID":"439174","InChi key":"OVRNDRQMDRJTHS-RTRLPJTCSA-N","Smiles":"CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O |&1:4,5,7,9|","Formula":"C8H15NO6","Mass":"221.089939","Class":"Carbohydrates","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"3.76","Ion Pairs":"355.1>234.9","Measured RT (min)":"3.893"},{"Metabolite":"Propionic acid","HMDB ID":"HMDB0000237","PubChem CID":"1032","InChi key":"XBDQKXXYIPTUBI-UHFFFAOYSA-N","Smiles":"CCC(O)=O","Formula":"C3H6O2","Mass":"74.03678","Class":"Fatty acids","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"4.36","Ion Pairs":"208>136.8","Measured RT (min)":"4.476"},{"Metabolite":"Glyceraldehyde","HMDB ID":"HMDB0001051","PubChem CID":"79014","InChi key":"MNQZXJOMYWMBOU-VKHMYHEASA-N","Smiles":"OC[C@@H](O)C=O |&1:2|","Formula":"C3H6O3","Mass":"90.031695","Class":"Carbohydrates","Cone(V)":"34","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"4.8","Ion Pairs":"223.9>205.8","Measured RT (min)":"4.848"},{"Metabolite":"Norleucine","HMDB ID":"HMDB0001645","PubChem CID":"21236","InChi key":"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","Smiles":"CCCC[C@@H](N)C(O)=O |&1:4|","Formula":"C6H13NO2","Mass":"131.094629","Class":"Fatty acids","Cone(V)":"46","Collision (eV)":"22","Ionization mode":"ES-","Reference RT (min)":"4.57","Ion Pairs":"265>136.8","Measured RT (min)":"4.612"},{"Metabolite":"Homovanillic acid","HMDB ID":"HMDB0000118","PubChem CID":"1738","InChi key":"QRMZSPFSDQBLIX-UHFFFAOYSA-N","Smiles":"COc1cc(CC(O)=O)ccc1O","Formula":"C9H10O4","Mass":"182.05791","Class":"Benzenoids","Cone(V)":"40","Collision (eV)":"22","Ionization mode":"ES-","Reference RT (min)":"4.72","Ion Pairs":"316>151.8","Measured RT (min)":"4.777"},{"Metabolite":"3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid","HMDB ID":"HMDB0002643","PubChem CID":"102959","InChi key":"KHTAGVZHYUZYMF-UHFFFAOYSA-N","Smiles":"Oc1cccc(c1)C(O)CC(O)=O","Formula":"C9H10O4","Mass":"182.05791","Class":"Phenylpropanoids","Cone(V)":"40","Collision (eV)":"15","Ionization mode":"ES-","Reference RT (min)":"4.67","Ion Pairs":"316>193.8","Measured RT (min)":"4.819"},{"Metabolite":"2-Furoic acid","HMDB ID":"HMDB0000617","PubChem CID":"6919","InChi key":"SMNDYUVBFMFKNZ-UHFFFAOYSA-N","Smiles":"OC(=O)c1ccco1","Formula":"C5H4O3","Mass":"112.016045","Class":"Organoheterocyclic compounds","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"5.02","Ion Pairs":"245.9>149.8","Measured RT (min)":"5.169"},{"Metabolite":"p-Hydroxyphenylacetic acid","HMDB ID":"HMDB0000020","PubChem CID":"127","InChi key":"XQXPVVBIMDBYFF-UHFFFAOYSA-N","Smiles":"Oc1ccc(CC(O)=O)cc1","Formula":"C8H8O3","Mass":"152.047345","Class":"Benzenoids","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"4.92","Ion Pairs":"286>149.8","Measured RT (min)":"5.029"},{"Metabolite":"Tryptophan","HMDB ID":"HMDB0000929","PubChem CID":"6305","InChi key":"QIVBCDIJIAJPQS-VIFPVBQESA-N","Smiles":"N[C@@H](Cc1c[nH]c2ccccc21)C(O)=O |&1:1|","Formula":"C11H12N2O2","Mass":"204.089878","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"4.99","Ion Pairs":"338>208.9","Measured RT (min)":"5.005"},{"Metabolite":"Butyric acid","HMDB ID":"HMDB0000039","PubChem CID":"264","InChi key":"FERIUCNNQQJTOY-UHFFFAOYSA-N","Smiles":"CCCC(O)=O","Formula":"C4H8O2","Mass":"88.05243","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"5.23","Ion Pairs":"222>136.8","Measured RT (min)":"5.523"},{"Metabolite":"Isobutyric acid","HMDB ID":"HMDB0001873","PubChem CID":"6590","InChi key":"KQNPFQTWMSNSAP-UHFFFAOYSA-N","Smiles":"CC(C)C(O)=O","Formula":"C4H8O2","Mass":"88.05243","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"5.43","Ion Pairs":"222>136.8","Measured RT (min)":"5.333"},{"Metabolite":"2-Hydroxyphenylacetic acid","HMDB ID":"HMDB0062635","PubChem CID":"11914","InChi key":"IWYDHOAUDWTVEP-SSDOTTSWSA-N","Smiles":"OC(=O)[C@@H](O)c1ccccc1 |&1:3|","Formula":"C8H8O3","Mass":"152.047345","Class":"Benzenoids","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"5.88","Ion Pairs":"286>136.8","Measured RT (min)":"5.93"},{"Metabolite":"Malonic acid","HMDB ID":"HMDB0000691","PubChem CID":"867","InChi key":"OFOBLEOULBTSOW-UHFFFAOYSA-N","Smiles":"OC(=O)CC(O)=O","Formula":"C3H4O4","Mass":"104.01096","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"5.94","Ion Pairs":"373>177.8","Measured RT (min)":"6.045"},{"Metabolite":"alpha-N-Phenylacetylglutamine","HMDB ID":"HMDB0006344","PubChem CID":"92258","InChi key":"JFLIEFSWGNOPJJ-JTQLQIEISA-N","Smiles":"NC(=O)CC[C@@H](NC(=O)Cc1ccccc1)C(O)=O |&1:5|","Formula":"C13H16N2O4","Mass":"264.111008","Class":"Amino acids and peptides","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"5.78","Ion Pairs":"398.1>279.9","Measured RT (min)":"5.83"},{"Metabolite":"Isovaleric acid","HMDB ID":"HMDB0000718","PubChem CID":"10430","InChi key":"GWYFCOCPABKNJV-UHFFFAOYSA-N","Smiles":"CC(C)CC(O)=O","Formula":"C5H10O2","Mass":"102.06808","Class":"Fatty acids","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"6.37","Ion Pairs":"236>136.8","Measured RT (min)":"6.486"},{"Metabolite":"N-Methylnicotinamide","HMDB ID":"HMDB0003152","PubChem CID":"64950","InChi key":"ZYVXHFWBYUDDBM-UHFFFAOYSA-N","Smiles":"CNC(=O)c1ccc[n]c1","Formula":"C7H8N2O","Mass":"136.063663","Class":"Organoheterocyclic compounds","Cone(V)":"46","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"6.83","Ion Pairs":"270>149.8","Measured RT (min)":"6.88"},{"Metabolite":"Phenyllactic acid","HMDB ID":"HMDB0000779","PubChem CID":"444718","InChi key":"VOXXWSYKYCBWHO-QMMMGPOBSA-N","Smiles":"OC(=O)[C@@H](O)Cc1ccccc1 |&1:3|","Formula":"C9H10O3","Mass":"166.062995","Class":"Phenylpropanoids","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"6.76","Ion Pairs":"300>281.9","Measured RT (min)":"6.816"},{"Metabolite":"Oxalic acid","HMDB ID":"HMDB0002329","PubChem CID":"971","InChi key":"MUBZPKHOEPUJKR-UHFFFAOYSA-N","Smiles":"OC(=O)C(O)=O","Formula":"C2H2O4","Mass":"89.99531","Class":"Fatty acids","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"6.44","Ion Pairs":"359.1>149.8","Measured RT (min)":"6.547"},{"Metabolite":"Maleic acid","HMDB ID":"HMDB0000176","PubChem CID":"444266","InChi key":"VZCYOOQTPOCHFL-UPHRSURJSA-N","Smiles":"OC(=O)/C=CC(O)=O","Formula":"C4H4O4","Mass":"116.01096","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"6.66","Ion Pairs":"385>233.9","Measured RT (min)":"6.776"},{"Metabolite":"Methylsuccinic acid","HMDB ID":"HMDB0001844","PubChem CID":"10349","InChi key":"WXUAQHNMJWJLTG-UHFFFAOYSA-N","Smiles":"CC(CC(O)=O)C(O)=O","Formula":"C5H8O4","Mass":"132.04226","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"6.34","Ion Pairs":"401>247.9","Measured RT (min)":"6.439"},{"Metabolite":"Adipic acid","HMDB ID":"HMDB0000448","PubChem CID":"196","InChi key":"WNLRTRBMVRJNCN-UHFFFAOYSA-N","Smiles":"OC(=O)CCCCC(O)=O","Formula":"C6H10O4","Mass":"146.05791","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"6.5","Ion Pairs":"415>261.9","Measured RT (min)":"6.605"},{"Metabolite":"Phthalic acid","HMDB ID":"HMDB0002107","PubChem CID":"1017","InChi key":"XNGIFLGASWRNHJ-UHFFFAOYSA-N","Smiles":"OC(=O)c1ccccc1C(O)=O","Formula":"C8H6O4","Mass":"166.02661","Class":"Benzenoids","Cone(V)":"40","Collision (eV)":"17","Ionization mode":"ES-","Reference RT (min)":"6.68","Ion Pairs":"435>281.9","Measured RT (min)":"6.776"},{"Metabolite":"Pimelic acid","HMDB ID":"HMDB0000857","PubChem CID":"385","InChi key":"WLJVNTCWHIRURA-UHFFFAOYSA-N","Smiles":"OC(=O)CCCCCC(O)=O","Formula":"C7H12O4","Mass":"160.07356","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"6.85","Ion Pairs":"429>275.9","Measured RT (min)":"6.957"},{"Metabolite":"Caproic acid","HMDB ID":"HMDB0000535","PubChem CID":"8892","InChi key":"FUZZWVXGSFPDMH-UHFFFAOYSA-N","Smiles":"CCCCCC(O)=O","Formula":"C6H12O2","Mass":"116.08373","Class":"Fatty acids","Cone(V)":"30","Collision (eV)":"25","Ionization mode":"ES-","Reference RT (min)":"7.76","Ion Pairs":"250>136.8","Measured RT (min)":"7.9"},{"Metabolite":"Suberic acid","HMDB ID":"HMDB0000893","PubChem CID":"10457","InChi key":"TYFQFVWCELRYAO-UHFFFAOYSA-N","Smiles":"OC(=O)CCCCCCC(O)=O","Formula":"C8H14O4","Mass":"174.08921","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"7.27","Ion Pairs":"443.1>151.8","Measured RT (min)":"7.375"},{"Metabolite":"Citric acid","HMDB ID":"HMDB0000094","PubChem CID":"311","InChi key":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","Smiles":"OC(=O)C(O)(CC(O)=O)CC(O)=O","Formula":"C6H8O7","Mass":"192.027005","Class":"TCA acids","Cone(V)":"50","Collision (eV)":"32","Ionization mode":"ES-","Reference RT (min)":"7.59","Ion Pairs":"596.1>221.9","Measured RT (min)":"7.693"},{"Metabolite":"Isocitric acid","HMDB ID":"HMDB0000193","PubChem CID":"5318532","InChi key":"ODBLHEXUDAPZAU-ZAFYKAAXSA-N","Smiles":"O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O |&1:1,2|","Formula":"C6H8O7","Mass":"192.027005","Class":"TCA acids","Cone(V)":"50","Collision (eV)":"25","Ionization mode":"ES-","Reference RT (min)":"7.28","Ion Pairs":"596.1>233.9","Measured RT (min)":"7.382"},{"Metabolite":"Heptylic acid","HMDB ID":"HMDB0000666","PubChem CID":"8094","InChi key":"MNWFXJYAOYHMED-UHFFFAOYSA-N","Smiles":"CCCCCCC(O)=O","Formula":"C7H14O2","Mass":"130.09938","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"8.89","Ion Pairs":"264.1>136.8","Measured RT (min)":"9.004"},{"Metabolite":"Pyruvic acid","HMDB ID":"HMDB0000243","PubChem CID":"1060","InChi key":"LCTONWCANYUPML-UHFFFAOYSA-N","Smiles":"CC(=O)C(O)=O","Formula":"C3H4O3","Mass":"88.016045","Class":"Organic acids","Cone(V)":"30","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"8.38","Ion Pairs":"357.4>136.8","Measured RT (min)":"8.488"},{"Metabolite":"Taurochenodeoxycholic acid","HMDB ID":"HMDB0000951","PubChem CID":"387316","InChi key":"BHTRKEVKTKCXOH-BJLOMENOSA-N","Smiles":"C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,13,16,17,18,21,23,27,30,32|","Formula":"C26H45NO6S","Mass":"499.296761","Class":"Bile acids","Cone(V)":"50","Collision (eV)":"58","Ionization mode":"ES-","Reference RT (min)":"8.7","Ion Pairs":"498.1>498","Measured RT (min)":"8.965"},{"Metabolite":"Cholic acid","HMDB ID":"HMDB0000619","PubChem CID":"221493","InChi key":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","Smiles":"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,7,10,11,12,14,16,18,22,25,27|","Formula":"C24H40O5","Mass":"408.287575","Class":"Bile acids","Cone(V)":"40","Collision (eV)":"50","Ionization mode":"ES-","Reference RT (min)":"10.4","Ion Pairs":"542>541.9","Measured RT (min)":"10.438"},{"Metabolite":"Oxoglutaric acid","HMDB ID":"HMDB0000208","PubChem CID":"51","InChi key":"KPGXRSRHYNQIFN-UHFFFAOYSA-N","Smiles":"OC(=O)CCC(=O)C(O)=O","Formula":"C5H6O5","Mass":"146.021525","Class":"TCA acids","Cone(V)":"50","Collision (eV)":"26","Ionization mode":"ES-","Reference RT (min)":"9.47","Ion Pairs":"550.1>232.9","Measured RT (min)":"9.587"},{"Metabolite":"Glycocholic acid","HMDB ID":"HMDB0000138","PubChem CID":"10140","InChi key":"RFDAIACWWDREDC-FRVQLJSFSA-N","Smiles":"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,11,14,15,16,18,20,22,26,29,31|","Formula":"C26H43NO6","Mass":"465.309039","Class":"Bile acids","Cone(V)":"40","Collision (eV)":"42","Ionization mode":"ES-","Reference RT (min)":"9.88","Ion Pairs":"599.1>599","Measured RT (min)":"9.961"},{"Metabolite":"Glycoursodeoxycholic acid","HMDB ID":"HMDB0000708","PubChem CID":"12310288","InChi key":"GHCZAUBVMUEKKP-XROMFQGDSA-N","Smiles":"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O |&1:1,11,14,15,16,19,21,25,28,30|","Formula":"C26H43NO5","Mass":"449.314124","Class":"Bile acids","Cone(V)":"40","Collision (eV)":"42","Ionization mode":"ES-","Reference RT (min)":"9.49","Ion Pairs":"583>582.9","Measured RT (min)":"9.581"},{"Metabolite":"Caprylic acid","HMDB ID":"HMDB0000482","PubChem CID":"379","InChi key":"WWZKQHOCKIZLMA-UHFFFAOYSA-N","Smiles":"CCCCCCCC(O)=O","Formula":"C8H16O2","Mass":"144.11503","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"25","Ionization mode":"ES-","Reference RT (min)":"9.91","Ion Pairs":"278.1>136.8","Measured RT (min)":"10.014"},{"Metabolite":"Isoursodeoxycholic acid","HMDB ID":"HMDB0000946","PubChem CID":"127601","InChi key":"RUDATBOHQWOJDD-DNMBCGTGSA-N","Smiles":"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O |&1:1,7,10,11,12,15,17,21,24,26|","Formula":"C24H40O4","Mass":"392.29266","Class":"Bile acids","Cone(V)":"50","Collision (eV)":"50","Ionization mode":"ES-","Reference RT (min)":"9.81","Ion Pairs":"526.1>526","Measured RT (min)":"9.759"},{"Metabolite":"Chenodeoxycholic acid","HMDB ID":"HMDB0000518","PubChem CID":"10133","InChi key":"RUDATBOHQWOJDD-BSWAIDMHSA-N","Smiles":"C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,7,10,11,12,15,17,21,24,26|","Formula":"C24H40O4","Mass":"392.29266","Class":"Bile acids","Cone(V)":"40","Collision (eV)":"50","Ionization mode":"ES-","Reference RT (min)":"11.3","Ion Pairs":"526>526.1","Measured RT (min)":"11.097"},{"Metabolite":"Pelargonic acid","HMDB ID":"HMDB0000847","PubChem CID":"8158","InChi key":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","Smiles":"CCCCCCCCC(O)=O","Formula":"C9H18O2","Mass":"158.13068","Class":"Fatty acids","Cone(V)":"46","Collision (eV)":"25","Ionization mode":"ES-","Reference RT (min)":"10.75","Ion Pairs":"292.1>136.8","Measured RT (min)":"10.681"},{"Metabolite":"Capric acid","HMDB ID":"HMDB0000511","PubChem CID":"2969","InChi key":"GHVNFZFCNZKVNT-UHFFFAOYSA-N","Smiles":"CCCCCCCCCC(O)=O","Formula":"C10H20O2","Mass":"172.14633","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"11.33","Ion Pairs":"306.12>136.8","Measured RT (min)":"11.147"},{"Metabolite":"10-Hendecenoic acid","HMDB ID":"HMDB0033724","PubChem CID":"5634","InChi key":"FRPZMMHWLSIFAZ-UHFFFAOYSA-N","Smiles":"C=CCCCCCCCCC(O)=O","Formula":"C11H20O2","Mass":"184.14633","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"25","Ionization mode":"ES-","Reference RT (min)":"11.25","Ion Pairs":"318.13>136.8","Measured RT (min)":"11.058"},{"Metabolite":"Glycochenodeoxycholic acid","HMDB ID":"HMDB0000637","PubChem CID":"12544","InChi key":"GHCZAUBVMUEKKP-GYPHWSFCSA-N","Smiles":"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O |&1:1,11,14,15,16,19,21,25,28,30|","Formula":"C26H43NO5","Mass":"449.314124","Class":"Bile acids","Cone(V)":"40","Collision (eV)":"42","Ionization mode":"ES-","Reference RT (min)":"10.8","Ion Pairs":"583>583.1","Measured RT (min)":"10.75648333"},{"Metabolite":"Glycodeoxycholic acid","HMDB ID":"HMDB0000631","PubChem CID":"3035026","InChi key":"WVULKSPCQVQLCU-BUXLTGKBSA-N","Smiles":"C[C@@H](CCC(=O)NCC(O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C |&1:1,11,14,15,18,20,24,26,28,30|","Formula":"C26H43NO5","Mass":"449.314124","Class":"Bile acids","Cone(V)":"40","Collision (eV)":"42","Ionization mode":"ES-","Reference RT (min)":"11.1","Ion Pairs":"583>583.1","Measured RT (min)":"10.985"},{"Metabolite":"5-Dodecenoic acid","HMDB ID":"HMDB0000529","PubChem CID":"5312378","InChi key":"IJBFSOLHRKELLR-FPLPWBNLSA-N","Smiles":"CCCCCC/C=CCCCC(O)=O","Formula":"C12H22O2","Mass":"198.16198","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"11.82","Ion Pairs":"332.1>136.8","Measured RT (min)":"11.489"},{"Metabolite":"Lauric acid","HMDB ID":"HMDB0000638","PubChem CID":"3893","InChi key":"POULHZVOKOAJMA-UHFFFAOYSA-N","Smiles":"CCCCCCCCCCCC(O)=O","Formula":"C12H24O2","Mass":"200.17763","Class":"Fatty acids","Cone(V)":"30","Collision (eV)":"25","Ionization mode":"ES-","Reference RT (min)":"12.37","Ion Pairs":"334.2>136.8","Measured RT (min)":"11.852"},{"Metabolite":"Myristoleic acid","HMDB ID":"HMDB0002000","PubChem CID":"5281119","InChi key":"YWWVWXASSLXJHU-WAYWQWQTSA-N","Smiles":"CCCC/C=CCCCCCCCC(O)=O","Formula":"C14H26O2","Mass":"226.19328","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"27","Ionization mode":"ES-","Reference RT (min)":"12.54","Ion Pairs":"360.2>136.8","Measured RT (min)":"12"},{"Metabolite":"Myristic acid","HMDB ID":"HMDB0000806","PubChem CID":"11005","InChi key":"TUNFSRHWOTWDNC-UHFFFAOYSA-N","Smiles":"CCCCCCCCCCCCCC(O)=O","Formula":"C14H28O2","Mass":"228.20893","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.16","Ion Pairs":"362.2>362.1","Measured RT (min)":"12.487"},{"Metabolite":"Pentadecylic acid","HMDB ID":"HMDB0000826","PubChem CID":"13849","InChi key":"WQEPLUUGTLDZJY-UHFFFAOYSA-N","Smiles":"CCCCCCCCCCCCCCC(O)=O","Formula":"C15H30O2","Mass":"242.22458","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.61","Ion Pairs":"376.21>376.1","Measured RT (min)":"12.81"},{"Metabolite":"Palmitoleic acid","HMDB ID":"HMDB0003229","PubChem CID":"445638","InChi key":"SECPZKHBENQXJG-FPLPWBNLSA-N","Smiles":"CCCCCC/C=CCCCCCCCC(O)=O","Formula":"C16H30O2","Mass":"254.22458","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.3","Ion Pairs":"388.2>388.1","Measured RT (min)":"12.5881"},{"Metabolite":"alpha-Linolenic acid","HMDB ID":"HMDB0001388","PubChem CID":"5280934","InChi key":"DTOSIQBPPRVQHS-PDBXOOCHSA-N","Smiles":"CC/C=CC/C=CC/C=CCCCCCCCC(O)=O","Formula":"C18H30O2","Mass":"278.22458","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"12.99","Ion Pairs":"412.2>412.1","Measured RT (min)":"12.332"},{"Metabolite":"gamma-Linolenic acid","HMDB ID":"HMDB0003073","PubChem CID":"5280933","InChi key":"VZCCETWTMQHEPK-QNEBEIHSSA-N","Smiles":"CCCCC/C=CC/C=CC/C=CCCCCC(O)=O","Formula":"C18H30O2","Mass":"278.22458","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.1","Ion Pairs":"412.2>412.1","Measured RT (min)":"12.416"},{"Metabolite":"Linoleic acid","HMDB ID":"HMDB0000673","PubChem CID":"5280450","InChi key":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","Smiles":"CCCCC/C=CC/C=CCCCCCCCC(O)=O","Formula":"C18H32O2","Mass":"280.24023","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.47","Ion Pairs":"414.3>414.1","Measured RT (min)":"12.73"},{"Metabolite":"Linoelaidic acid","HMDB ID":"HMDB0006270","PubChem CID":"5282457","InChi key":"OYHQOLUKZRVURQ-AVQMFFATSA-N","Smiles":"CCCCC/C=C/C/C=C/CCCCCCCC(O)=O","Formula":"C18H32O2","Mass":"280.24023","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.66","Ion Pairs":"414.3>414.1","Measured RT (min)":"12.878"},{"Metabolite":"EPA","HMDB ID":"HMDB0001999","PubChem CID":"446284","InChi key":"JAZBEHYOTPTENJ-JLNKQSITSA-N","Smiles":"CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(O)=O","Formula":"C20H30O2","Mass":"302.22458","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"12.97","Ion Pairs":"436.2>436.1","Measured RT (min)":"12.28"},{"Metabolite":"Arachidonic acid","HMDB ID":"HMDB0001043","PubChem CID":"444899","InChi key":"YZXBAPSDXZZRGB-DOFZRALJSA-N","Smiles":"CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O","Formula":"C20H32O2","Mass":"304.24023","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.38","Ion Pairs":"438.2>438.1","Measured RT (min)":"12.653"},{"Metabolite":"Bishomo-gamma-linolenic acid","HMDB ID":"HMDB0002925","PubChem CID":"5280581","InChi key":"HOBAELRKJCKHQD-QNEBEIHSSA-N","Smiles":"CCCCC/C=CC/C=CC/C=CCCCCCCC(O)=O","Formula":"C20H34O2","Mass":"306.25588","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.65","Ion Pairs":"440.3>440.1","Measured RT (min)":"12.878"},{"Metabolite":"DHA","HMDB ID":"HMDB0002183","PubChem CID":"445580","InChi key":"MBMBGCFOFBJSGT-KUBAVDMBSA-N","Smiles":"CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(O)=O","Formula":"C22H32O2","Mass":"328.24023","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.28","Ion Pairs":"462.2>462.1","Measured RT (min)":"12.524"},{"Metabolite":"DPA","HMDB ID":"HMDB0006528","PubChem CID":"5497182","InChi key":"YUFFSWGQGVEMMI-JLNKQSITSA-N","Smiles":"CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(O)=O","Formula":"C22H34O2","Mass":"330.25588","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.48","Ion Pairs":"464.3>464.1","Measured RT (min)":"12.692"},{"Metabolite":"Docosapentaenoic acid (22n-6)","HMDB ID":"HMDB0001976","PubChem CID":"6441454","InChi key":"AVKOENOBFIYBSA-WMPRHZDHSA-N","Smiles":"CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(O)=O","Formula":"C22H34O2","Mass":"330.25588","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.7","Ion Pairs":"464.3>464.1","Measured RT (min)":"12.897"},{"Metabolite":"Adrenic acid","HMDB ID":"HMDB0002226","PubChem CID":"5497181","InChi key":"TWSWSIQAPQLDBP-DOFZRALJSA-N","Smiles":"CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(O)=O","Formula":"C22H36O2","Mass":"332.27153","Class":"Fatty acids","Cone(V)":"50","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.9","Ion Pairs":"466.3>466.1","Measured RT (min)":"13.067"},{"Metabolite":"Succinic acid","HMDB ID":"HMDB0000254","PubChem CID":"1110","InChi key":"KDYFGRWQOYBRFD-UHFFFAOYSA-N","Smiles":"OC(=O)CCC(O)=O","Formula":"C4H6O4","Mass":"118.02661","Class":"TCA acids","Cone(V)":"50","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"6","Ion Pairs":"387>233.9","Measured RT (min)":"6.087"},{"Metabolite":"Citramalic acid","HMDB ID":"HMDB0000426","PubChem CID":"441696","InChi key":"XFTRTWQBIOMVPK-YFKPBYRVSA-N","Smiles":"C[C@@](O)(CC(O)=O)C(O)=O |&1:1|","Formula":"C5H8O5","Mass":"148.037175","Class":"Organic acids","Cone(V)":"40","Collision (eV)":"18","Ionization mode":"ES-","Reference RT (min)":"5.95","Ion Pairs":"417>221.9","Measured RT (min)":"6.052"},{"Metabolite":"Palmitic acid","HMDB ID":"HMDB0000220","PubChem CID":"985","InChi key":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","Smiles":"CCCCCCCCCCCCCCCC(O)=O","Formula":"C16H32O2","Mass":"256.24023","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"13.97","Ion Pairs":"390.3>390.1","Measured RT (min)":"13.125"},{"Metabolite":"Margaric acid","HMDB ID":"HMDB0002259","PubChem CID":"10465","InChi key":"KEMQGTRYUADPNZ-UHFFFAOYSA-N","Smiles":"CCCCCCCCCCCCCCCCC(O)=O","Formula":"C17H34O2","Mass":"270.25588","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"14.35","Ion Pairs":"404.3>404.1","Measured RT (min)":"13.428"},{"Metabolite":"Oleic acid","HMDB ID":"HMDB0000207","PubChem CID":"445639","InChi key":"ZQPPMHVWECSIRJ-KTKRTIGZSA-N","Smiles":"CCCCCCCC/C=CCCCCCCCC(O)=O","Formula":"C18H34O2","Mass":"282.25588","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"14.04","Ion Pairs":"416.1>416.1","Measured RT (min)":"13.198"},{"Metabolite":"6-Octadecylenic acid","HMDB ID":"HMDB0002080","PubChem CID":"5281125","InChi key":"CNVZJPUDSLNTQU-SEYXRHQNSA-N","Smiles":"CCCCCCCCCCC/C=CCCCCC(O)=O","Formula":"C18H34O2","Mass":"282.25588","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"14.28","Ion Pairs":"416.1>416.1","Measured RT (min)":"13.198"},{"Metabolite":"Nonadeca-10Z-enoic acid","HMDB ID":"HMDB0013622","PubChem CID":"5312513","InChi key":"BBOWBNGUEWHNQZ-KTKRTIGZSA-N","Smiles":"CCCCCCCC/C=CCCCCCCCCC(O)=O","Formula":"C19H36O2","Mass":"296.27153","Class":"Fatty acids","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"14.42","Ion Pairs":"430.3>430.1","Measured RT (min)":"13.461"},{"Metabolite":"CAR 2:0","HMDB ID":"HMDB0000201","PubChem CID":"7045767","InChi key":"RDHQFKQIGNGIED-MRVPVSSYSA-N","Smiles":"CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C","Formula":"C9H17NO4","Mass":"203.115759","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"10","Ionization mode":"ES-","Reference RT (min)":"2.85","Ion Pairs":"383>323","Measured RT (min)":"2.871"},{"Metabolite":"CAR 3:0","HMDB ID":"HMDB0000824","PubChem CID":"188824","InChi key":"UFAHZIUFPNSHSL-MRVPVSSYSA-N","Smiles":"CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:5|","Formula":"C10H19NO4","Mass":"217.131409","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"3.76","Ion Pairs":"353.2>220.1","Measured RT (min)":"3.724"},{"Metabolite":"CAR DC3:0","HMDB ID":"HMDB0002095","PubChem CID":"22833583","InChi key":"ZGNBLKBZJBJFDG-ZETCQYMHSA-N","Smiles":"C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CC(O)=O |&1:5|","Formula":"C10H17NO6","Mass":"247.105589","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"6.62","Ion Pairs":"518.2>220.1","Measured RT (min)":"5.045"},{"Metabolite":"CAR 4:0","HMDB ID":"HMDB0002013","PubChem CID":"213144","InChi key":"QWYFHHGCZUCMBN-SECBINFHSA-N","Smiles":"CCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:6|","Formula":"C11H21NO4","Mass":"231.147059","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"4.5","Ion Pairs":"367.2>220.1","Measured RT (min)":"4.462"},{"Metabolite":"CAR 4:0;2Me","HMDB ID":"HMDB0000378","PubChem CID":"6426901","InChi key":"IHCPDBBYTYJYIL-UHFFFAOYSA-N","Smiles":"CC(CC)C(=O)OC(CC([O-])=O)C[N+](C)(C)C","Formula":"C12H23NO4","Mass":"245.162709","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"5.3","Ion Pairs":"381.2>220.1","Measured RT (min)":"5.219"},{"Metabolite":"CAR 4:0;3Me","HMDB ID":"HMDB0000688","PubChem CID":"169235","InChi key":"IGQBPDJNUXPEMT-SNVBAGLBSA-N","Smiles":"CC(C)CC(=O)O[C@@H](C[N+](C)(C)C)CC([O-])=O |&1:7|","Formula":"C12H23NO4","Mass":"245.162709","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"5.45","Ion Pairs":"381.2>220.1","Measured RT (min)":"5.379"},{"Metabolite":"CAR 4:0;OH,Me","HMDB ID":"HMDB0061189","PubChem CID":"71464474","InChi key":"IGLHHSKNBDXCEY-UHFFFAOYSA-N","Smiles":"CC(C)(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C","Formula":"C12H23NO5","Mass":"261.157624","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"3.79","Ion Pairs":"397.2>220.1","Measured RT (min)":"3.766"},{"Metabolite":"CAR DC5:0","HMDB ID":"HMDB0013130","PubChem CID":"53481622","InChi key":"NXJAXUYOQLTISD-VIFPVBQESA-N","Smiles":"C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O |&1:5|","Formula":"C12H21NO6","Mass":"275.136889","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"5.34","Ion Pairs":"546.2>220.1","Measured RT (min)":"5.287"},{"Metabolite":"CAR 6:0","HMDB ID":"HMDB0000756","PubChem CID":"3246938","InChi key":"VVPRQWTYSNDTEA-LLVKDONJSA-N","Smiles":"CCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:8|","Formula":"C13H25NO4","Mass":"259.178359","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"6.22","Ion Pairs":"395.2>220.1","Measured RT (min)":"6.365"},{"Metabolite":"CAR 8:0","HMDB ID":"HMDB0000791","PubChem CID":"11953814","InChi key":"CXTATJFJDMJMIY-CYBMUJFWSA-N","Smiles":"CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:10|","Formula":"C15H29NO4","Mass":"287.209659","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"7.91","Ion Pairs":"423.3>220.1","Measured RT (min)":"8.1"},{"Metabolite":"CAR 10:0","HMDB ID":"HMDB0000651","PubChem CID":"11953821","InChi key":"LZOSYCMHQXPBFU-OAHLLOKOSA-N","Smiles":"CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:12|","Formula":"C17H33NO4","Mass":"315.240959","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"9.5","Ion Pairs":"451.3>220.1","Measured RT (min)":"9.726"},{"Metabolite":"CAR 12:0","HMDB ID":"HMDB0002250","PubChem CID":"168381","InChi key":"FUJLYHJROOYKRA-QGZVFWFLSA-N","Smiles":"CCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:14|","Formula":"C19H37NO4","Mass":"343.272259","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"11.13","Ion Pairs":"479.3>220.1","Measured RT (min)":"10.747"},{"Metabolite":"CAR 14:0","HMDB ID":"HMDB0005066","PubChem CID":"53477791","InChi key":"PSHXNVGSVNEJBD-LJQANCHMSA-N","Smiles":"CCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:16|","Formula":"C21H41NO4","Mass":"371.303559","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"12.26","Ion Pairs":"507.2>220.1","Measured RT (min)":"11.36"},{"Metabolite":"CAR 16:0","HMDB ID":"HMDB0000222","PubChem CID":"11953816","InChi key":"XOMRRQXKHMYMOC-OAQYLSRUSA-N","Smiles":"CCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:18|","Formula":"C23H45NO4","Mass":"399.334859","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"11.5","Ion Pairs":"535.2>220.1","Measured RT (min)":"11.816"},{"Metabolite":"CAR 18:1","HMDB ID":"HMDB0005065","PubChem CID":"46907933","InChi key":"IPOLTUVFXFHAHI-WHIOSMTNSA-O","Smiles":"CCCCCCCCC=C/CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C","Formula":"C25H47NO4","Mass":"425.350509","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"11.53","Ion Pairs":"561.2>220.1","Measured RT (min)":"11.877"},{"Metabolite":"CAR 18:2","HMDB ID":"HMDB0240780","PubChem CID":"51000598","InChi key":"MJLXQSQYKZWZCB-UTJQPWESSA-N","Smiles":"[H]C(CCCCC)=C(/[H])CC([H])=C([H])CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C","Formula":"C25H45NO4","Mass":"423.334859","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"11.5","Ion Pairs":"559.2>220.1","Measured RT (min)":"11.586"},{"Metabolite":"CAR 18:0","HMDB ID":"HMDB0000848","PubChem CID":"52922056","InChi key":"FNPHNLNTJNMAEE-HSZRJFAPSA-N","Smiles":"CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |&1:20|","Formula":"C25H49NO4","Mass":"427.366159","Class":"Acyl carnitines","Cone(V)":"40","Collision (eV)":"20","Ionization mode":"ES+","Reference RT (min)":"11.3","Ion Pairs":"559.2>220.1","Measured RT (min)":"11.877"},{"Metabolite":"Fructose 6-phosphate","HMDB ID":"HMDB0000124","PubChem CID":"440641","InChi key":"BGWGXPAPYGQALX-ARQDHWQXSA-N","Smiles":"OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O |&1:2,5,12,14|","Formula":"C6H13O9P","Mass":"260.029723","Class":"Carbohydrates","Cone(V)":"50","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"5.59","Ion Pairs":"529>231.8","Measured RT (min)":"5.716"},{"Metabolite":"Ribose 5-phosphate","HMDB ID":"HMDB0001548","PubChem CID":"439167","InChi key":"KTVPXOYAKDPRHY-SOOFDHNKSA-N","Smiles":"O[C@@H]1C(O)O[C@@H](COP(O)(O)=O)[C@@H]1O |&1:1,5,12|","Formula":"C5H11O8P","Mass":"230.019158","Class":"Carbohydrates","Cone(V)":"50","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"5.75","Ion Pairs":"499>231.9","Measured RT (min)":"5.88"},{"Metabolite":"Glucose 6-phosphate","HMDB ID":"HMDB0001401","PubChem CID":"5958","InChi key":"NBSCHQHZLSJFNQ-GASJEMHNSA-N","Smiles":"OC1O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O |&1:3,10,12,14|","Formula":"C6H13O9P","Mass":"260.029723","Class":"Carbohydrates","Cone(V)":"50","Collision (eV)":"20","Ionization mode":"ES-","Reference RT (min)":"5.4","Ion Pairs":"529>231.8","Measured RT (min)":"5.523"},{"Metabolite":"Norvaline","HMDB ID":"HMDB0013716","PubChem CID":"439575","InChi key":"SNDPXSYFESPGGJ-SCSAIBSYSA-N","Smiles":"CCC[C@@H](N)C(O)=O |&1:3|","Formula":"C5H11NO2","Mass":"117.078979","Class":"Amino acids and peptides","Cone(V)":"80","Collision (eV)":"21","Ionization mode":"ES+","Reference RT (min)":"3.58","Ion Pairs":"253>236","Measured RT (min)":"3.637"}]
}

}