{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002869","ANALYSIS_ID":"AN004703","VERSION":"1","CREATED_ON":"September 19, 2023, 3:16 pm"},

"PROJECT":{"PROJECT_TITLE":"Identifying Biodegradation Pathways of Cetrimonium Bromide (CTAB)","PROJECT_SUMMARY":"We combined metabolome and metagenome to analyze the CTAB biodegradation pathways.","INSTITUTE":"Arizona State University","LAST_NAME":"Zheng","FIRST_NAME":"Chenwei","ADDRESS":"Arizona State University, Tempe Campus","EMAIL":"czheng28@asu.edu","PHONE":"4802804450"},

"STUDY":{"STUDY_TITLE":"Identifying Biodegradation Pathways of Cetrimonium Bromide (CTAB) Using Metagenome, Metatranscriptome, and Metabolome Tri-omics Integration","STUDY_SUMMARY":"Traditional research on biodegradation of emerging organic pollutants involves slow and labor-intensive experimentation. Currently, fast-developing metagenome, metatranscriptome, and metabolome technologies promise to expedite mechanistic research on biodegradation of emerging organic pollutants. Integrating the metagenome, metatranscriptome, and metabolome (i.e., tri-omics) makes it possible to link gene abundance and expression with the biotransformation of the contaminant and the formation of metabolites from this biotransformation. In this study, we used this tri-omics approach to study the biotransformation pathways for cetyltrimethylammonium bromide (CTAB) under aerobic conditions. The tri-omics analysis showed that CTAB undergoes three parallel first-step mono-/di-oxygenations ; intermediate metabolites and expressed enzymes were identified for all three pathways, and the beta-carbon mono-/di-oxygenation is a novel pathway. Four metabolites – palmitic acid, trimethylamine N-oxide (TMAO), myristic acid, and betaine – were the key identified biodegradation intermediates of CTAB, and they were associated with first-step mono-/di-oxygenations This tri-omics approach with CTAB demonstrates its power for identifying promising paths for future research on the biodegradation of complex organics by microbial communities.","INSTITUTE":"Arizona State University","LAST_NAME":"Zheng","FIRST_NAME":"Chenwei","ADDRESS":"Arizona State University, Tempe Campus","EMAIL":"czheng28@asu.edu","PHONE":"4802804450"},

"SUBJECT":{"SUBJECT_TYPE":"Water sample"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"MR",
"Sample ID":"MR_A3",
"Factors":{"Treatment":"A"},
"Additional sample data":{"RAW_FILE_NAME":"neg-1.d","RAW_FILE_NAME":"pos-1.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_A3",
"Factors":{"Treatment":"A"},
"Additional sample data":{"RAW_FILE_NAME":"neg-2.d","RAW_FILE_NAME":"pos-2.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_C1",
"Factors":{"Treatment":"C"},
"Additional sample data":{"RAW_FILE_NAME":"neg-3.d","RAW_FILE_NAME":"pos-3.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_D1",
"Factors":{"Treatment":"D"},
"Additional sample data":{"RAW_FILE_NAME":"neg-4.d","RAW_FILE_NAME":"pos-4.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_C1",
"Factors":{"Treatment":"C"},
"Additional sample data":{"RAW_FILE_NAME":"neg-5.d","RAW_FILE_NAME":"pos-5.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_C3",
"Factors":{"Treatment":"C"},
"Additional sample data":{"RAW_FILE_NAME":"neg-6.d","RAW_FILE_NAME":"pos-6.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_D3",
"Factors":{"Treatment":"D"},
"Additional sample data":{"RAW_FILE_NAME":"neg-7.d","RAW_FILE_NAME":"pos-7.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_C4",
"Factors":{"Treatment":"C"},
"Additional sample data":{"RAW_FILE_NAME":"neg-8.d","RAW_FILE_NAME":"pos-8.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_B2",
"Factors":{"Treatment":"B"},
"Additional sample data":{"RAW_FILE_NAME":"neg-9.d","RAW_FILE_NAME":"pos-9.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_A1",
"Factors":{"Treatment":"A"},
"Additional sample data":{"RAW_FILE_NAME":"neg-10.d","RAW_FILE_NAME":"pos-10.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_A2",
"Factors":{"Treatment":"A"},
"Additional sample data":{"RAW_FILE_NAME":"neg-11.d","RAW_FILE_NAME":"pos-11.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_B2",
"Factors":{"Treatment":"B"},
"Additional sample data":{"RAW_FILE_NAME":"neg-12.d","RAW_FILE_NAME":"pos-12.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_D2",
"Factors":{"Treatment":"D"},
"Additional sample data":{"RAW_FILE_NAME":"neg-13.d","RAW_FILE_NAME":"pos-13.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_D3",
"Factors":{"Treatment":"D"},
"Additional sample data":{"RAW_FILE_NAME":"neg-14.d","RAW_FILE_NAME":"pos-14.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_C2",
"Factors":{"Treatment":"C"},
"Additional sample data":{"RAW_FILE_NAME":"neg-15.d","RAW_FILE_NAME":"pos-15.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_D1",
"Factors":{"Treatment":"D"},
"Additional sample data":{"RAW_FILE_NAME":"neg-16.d","RAW_FILE_NAME":"pos-16.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_C3",
"Factors":{"Treatment":"C"},
"Additional sample data":{"RAW_FILE_NAME":"neg-17.d","RAW_FILE_NAME":"pos-17.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_B1",
"Factors":{"Treatment":"B"},
"Additional sample data":{"RAW_FILE_NAME":"neg-18.d","RAW_FILE_NAME":"pos-18.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_D2",
"Factors":{"Treatment":"D"},
"Additional sample data":{"RAW_FILE_NAME":"neg-19.d","RAW_FILE_NAME":"pos-19.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_B3",
"Factors":{"Treatment":"B"},
"Additional sample data":{"RAW_FILE_NAME":"neg-20.d","RAW_FILE_NAME":"pos-20.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_B3",
"Factors":{"Treatment":"B"},
"Additional sample data":{"RAW_FILE_NAME":"neg-21.d","RAW_FILE_NAME":"pos-21.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_A1",
"Factors":{"Treatment":"A"},
"Additional sample data":{"RAW_FILE_NAME":"neg-22.d","RAW_FILE_NAME":"pos-22.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_B1",
"Factors":{"Treatment":"B"},
"Additional sample data":{"RAW_FILE_NAME":"neg-23.d","RAW_FILE_NAME":"pos-23.d"}
},
{
"Subject ID":"PP",
"Sample ID":"PP_A2",
"Factors":{"Treatment":"A"},
"Additional sample data":{"RAW_FILE_NAME":"neg-24.d","RAW_FILE_NAME":"pos-24.d"}
},
{
"Subject ID":"MR",
"Sample ID":"MR_C2",
"Factors":{"Treatment":"C"},
"Additional sample data":{"RAW_FILE_NAME":"neg-25.d","RAW_FILE_NAME":"pos-25.d"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Bacteria was grown in the medium containing CTAB. The water sample was collected with a syringe and filtered for storage.","SAMPLE_TYPE":"Bacterial cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"Reactors are set under different conditions: composite membrane (MR) or polypropylene membrane (PP). The biofilms were treated under different conditions: A: with 160mg/L CTAB + 3g/L NH4+, low O2 pressure, B: 160mg/L CTAB + 3g/L NH4+, high O2 pressure, C: 160mg/L CTAB, high O2 pressure, D:400mg/L CTAB, high O2 pressure."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Liquid samples were filtered and stored in refrigerator before assay. Each sample was injected twice: 10 µL for analysis using negative ionization mode and 4 µL for analysis using positive ionization mode"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"LC-MS/MS platform (Agilent 1290 UPLC-6490 QQQ-MS)","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 1290","COLUMN_NAME":"Waters XBridge BEH Amide (150 x 2.1 mm, 2.5um)","SOLVENT_A":"10 mM ammonium acetate, 10 mM ammonium hydroxide in 95% H2O/5% acetonitrile","SOLVENT_B":"10 mM ammonium acetate, 10 mM ammonium hydroxide in 95% acetonitrile/5% H2O","FLOW_GRADIENT":"After the initial 1-min isocratic elution of 90% B, the percentage of Solvent B was gradually decreased to 40% at t = 11 min. The composition of Solvent B was maintained at 40% for 4 min (t=15 min), and then the percentage of B gradually went back to 90%, to prepare for the next injection.","FLOW_RATE":"0.3 mL/min","COLUMN_TEMPERATURE":"40"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6490 QQQ","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"LC-MS/MS"},

"MS_METABOLITE_DATA":{
"Units":"counts per second",

"Data":[{"Metabolite":"2,3-Dihydroxybenzoic acid","MR_A3":"12260.63","PP_A3":"3439.37","MR_C1":"19566.41","MR_D1":"4784.16","PP_C1":"823.79","PP_C3":"401.87","PP_D3":"843.76","MR_C4":"21856.91","MR_B2":"39302.84","PP_A1":"2045.49","MR_A2":"15664.40","PP_B2":"1683.34","PP_D2":"1141.43","MR_D3":"5129.32","PP_C2":"2625.48","PP_D1":"1376.05","MR_C3":"14406.18","PP_B1":"3382.01","MR_D2":"5704.02","MR_B3":"42700.93","PP_B3":"1182.97","MR_A1":"15509.09","MR_B1":"39586.53","PP_A2":"12878.95","MR_C2":"14933.28"},{"Metabolite":"2-Furoic acid","MR_A3":"24.11","PP_A3":"144.19","MR_C1":"136.54","MR_D1":"17.54","PP_C1":"15.42","PP_C3":"51.33","PP_D3":"5.43","MR_C4":"293.99","MR_B2":"39.39","PP_A1":"75.64","MR_A2":"20.37","PP_B2":"17.74","PP_D2":"93.64","MR_D3":"188.39","PP_C2":"33.94","PP_D1":"87.56","MR_C3":"30.45","PP_B1":"13.10","MR_D2":"72.59","MR_B3":"20.96","PP_B3":"36.58","MR_A1":"88.01","MR_B1":"154.47","PP_A2":"51.10","MR_C2":"201.17"},{"Metabolite":"2HG","MR_A3":"9237.70","PP_A3":"6863.86","MR_C1":"3900.51","MR_D1":"3897.52","PP_C1":"3739.43","PP_C3":"3326.56","PP_D3":"1925.24","MR_C4":"3283.08","MR_B2":"4385.58","PP_A1":"8147.16","MR_A2":"8898.75","PP_B2":"8393.76","PP_D2":"1807.84","MR_D3":"4171.20","PP_C2":"5207.15","PP_D1":"3170.46","MR_C3":"2912.42","PP_B1":"7544.63","MR_D2":"3631.67","MR_B3":"6125.93","PP_B3":"8449.48","MR_A1":"10851.44","MR_B1":"5734.98","PP_A2":"4832.64","MR_C2":"4347.76"},{"Metabolite":"2-Hydroxybenzoic acid","MR_A3":"8597.47","PP_A3":"8317.20","MR_C1":"20112.35","MR_D1":"3794.13","PP_C1":"8871.52","PP_C3":"6102.84","PP_D3":"2491.93","MR_C4":"6848.64","MR_B2":"9203.48","PP_A1":"13865.47","MR_A2":"15330.60","PP_B2":"10828.97","PP_D2":"6947.69","MR_D3":"8545.25","PP_C2":"7734.12","PP_D1":"6366.39","MR_C3":"9327.31","PP_B1":"10665.45","MR_D2":"7860.10","MR_B3":"14999.81","PP_B3":"20257.74","MR_A1":"8860.01","MR_B1":"15923.14","PP_A2":"8996.18","MR_C2":"11151.60"},{"Metabolite":"2-hydroxybutyric acid/Malonic acid","MR_A3":"337.59","PP_A3":"49.26","MR_C1":"789.01","MR_D1":"856.07","PP_C1":"347.80","PP_C3":"1178.18","PP_D3":"211.27","MR_C4":"222.46","MR_B2":"319.99","PP_A1":"804.62","MR_A2":"2491.92","PP_B2":"139.57","PP_D2":"291.36","MR_D3":"446.27","PP_C2":"273.75","PP_D1":"190.37","MR_C3":"334.49","PP_B1":"689.64","MR_D2":"985.52","MR_B3":"418.10","PP_B3":"205.09","MR_A1":"983.67","MR_B1":"917.91","PP_A2":"673.74","MR_C2":"668.67"},{"Metabolite":"2-Hydroxyphenylacetic acid/3-Hydroxyphenylacetic acid","MR_A3":"7131.66","PP_A3":"2788.04","MR_C1":"11022.49","MR_D1":"5730.94","PP_C1":"2816.13","PP_C3":"3337.13","PP_D3":"2999.35","MR_C4":"11390.81","MR_B2":"21416.43","PP_A1":"3531.74","MR_A2":"10277.18","PP_B2":"2846.29","PP_D2":"3181.72","MR_D3":"4953.42","PP_C2":"4148.39","PP_D1":"2339.90","MR_C3":"8829.11","PP_B1":"3312.50","MR_D2":"7454.60","MR_B3":"23452.25","PP_B3":"3073.25","MR_A1":"9281.90","MR_B1":"24326.08","PP_A2":"289754.37","MR_C2":"10522.19"},{"Metabolite":"2-Ketobutyric acid","MR_A3":"18.37","PP_A3":"58.55","MR_C1":"36.08","MR_D1":"135.72","PP_C1":"239.01","PP_C3":"139.71","PP_D3":"123.88","MR_C4":"23.12","MR_B2":"24.98","PP_A1":"126.31","MR_A2":"61.27","PP_B2":"88.76","PP_D2":"142.74","MR_D3":"66.31","PP_C2":"191.85","PP_D1":"90.42","MR_C3":"198.08","PP_B1":"57.53","MR_D2":"750.01","MR_B3":"230.04","PP_B3":"68.61","MR_A1":"119.04","MR_B1":"85.52","PP_A2":"49.73","MR_C2":"151.97"},{"Metabolite":"2-Methylbutyric acid/Valeric acid","MR_A3":"14365.94","PP_A3":"13600.11","MR_C1":"29006.75","MR_D1":"17318.62","PP_C1":"16047.41","PP_C3":"19718.71","PP_D3":"13191.25","MR_C4":"35672.68","MR_B2":"27505.04","PP_A1":"23951.83","MR_A2":"31569.28","PP_B2":"23161.57","PP_D2":"21538.61","MR_D3":"15946.61","PP_C2":"20552.13","PP_D1":"18897.16","MR_C3":"32086.06","PP_B1":"23915.93","MR_D2":"20863.45","MR_B3":"35795.88","PP_B3":"19473.70","MR_A1":"28161.31","MR_B1":"30059.52","PP_A2":"20501.07","MR_C2":"44863.02"},{"Metabolite":"2-Methylglutaric acid","MR_A3":"2086.70","PP_A3":"7937.85","MR_C1":"643.79","MR_D1":"251.53","PP_C1":"795.58","PP_C3":"202.54","PP_D3":"343.72","MR_C4":"360.46","MR_B2":"10200.20","PP_A1":"14460.11","MR_A2":"633.63","PP_B2":"991.59","PP_D2":"497.15","MR_D3":"453.29","PP_C2":"6108.34","PP_D1":"507.71","MR_C3":"750.75","PP_B1":"20356.36","MR_D2":"834.40","MR_B3":"10132.50","PP_B3":"17999.99","MR_A1":"1279.74","MR_B1":"12669.93","PP_A2":"1426.43","MR_C2":"5172.27"},{"Metabolite":"3-Hexenedioic acid","MR_A3":"4087.18","PP_A3":"6773.61","MR_C1":"8552.07","MR_D1":"8391.69","PP_C1":"12454.42","PP_C3":"10057.67","PP_D3":"10605.88","MR_C4":"12149.00","MR_B2":"7770.74","PP_A1":"8431.93","MR_A2":"7955.95","PP_B2":"9163.48","PP_D2":"13597.88","MR_D3":"13333.48","PP_C2":"11189.72","PP_D1":"14872.83","MR_C3":"11269.66","PP_B1":"11231.62","MR_D2":"11432.93","MR_B3":"10528.27","PP_B3":"9904.03","MR_A1":"7611.91","MR_B1":"7880.42","PP_A2":"9300.53","MR_C2":"13390.68"},{"Metabolite":"3-hydroxybutyric acid","MR_A3":"148.37","PP_A3":"252.41","MR_C1":"95.49","MR_D1":"60.48","PP_C1":"93.34","PP_C3":"65.42","PP_D3":"34.48","MR_C4":"14.65","MR_B2":"74.54","PP_A1":"106.16","MR_A2":"21.46","PP_B2":"141.28","PP_D2":"156.91","MR_D3":"118.78","PP_C2":"254.93","PP_D1":"50.99","MR_C3":"58.29","PP_B1":"74.26","MR_D2":"15.31","MR_B3":"268.56","PP_B3":"231.40","MR_A1":"141.45","MR_B1":"42.88","PP_A2":"112.55","MR_C2":"42.79"},{"Metabolite":"3-Methyl-2-oxovaleric acid","MR_A3":"19856.33","PP_A3":"20041.73","MR_C1":"30062.14","MR_D1":"16833.67","PP_C1":"22111.36","PP_C3":"25995.52","PP_D3":"24010.06","MR_C4":"41404.76","MR_B2":"31607.99","PP_A1":"26396.70","MR_A2":"32069.25","PP_B2":"31206.29","PP_D2":"27112.16","MR_D3":"26668.97","PP_C2":"37042.87","PP_D1":"24108.93","MR_C3":"44558.78","PP_B1":"27541.27","MR_D2":"34835.52","MR_B3":"26498.04","PP_B3":"32452.20","MR_A1":"27789.63","MR_B1":"34356.72","PP_A2":"20941.18","MR_C2":"45991.49"},{"Metabolite":"3-Methyladipic acid","MR_A3":"236.21","PP_A3":"7823.24","MR_C1":"328.56","MR_D1":"131.75","PP_C1":"102.03","PP_C3":"78.36","PP_D3":"189.69","MR_C4":"2047.34","MR_B2":"88.39","PP_A1":"3839.42","MR_A2":"239.80","PP_B2":"6392.29","PP_D2":"110.95","MR_D3":"114.41","PP_C2":"221.02","PP_D1":"298.39","MR_C3":"208.73","PP_B1":"7594.82","MR_D2":"279.91","MR_B3":"199.40","PP_B3":"6199.63","MR_A1":"2766.70","MR_B1":"295.10","PP_A2":"464.94","MR_C2":"3715.49"},{"Metabolite":"3-Phenyllactic acid","MR_A3":"50.47","PP_A3":"40.35","MR_C1":"191.02","MR_D1":"115.57","PP_C1":"63.00","PP_C3":"61.00","PP_D3":"39.06","MR_C4":"64.81","MR_B2":"532.07","PP_A1":"158.99","MR_A2":"272.28","PP_B2":"118.10","PP_D2":"","MR_D3":"291.80","PP_C2":"206.16","PP_D1":"40.00","MR_C3":"605.25","PP_B1":"193.66","MR_D2":"57.86","MR_B3":"381.15","PP_B3":"165.23","MR_A1":"37.64","MR_B1":"145.76","PP_A2":"52.87","MR_C2":"146.91"},{"Metabolite":"3-Phosphoglyceric acid","MR_A3":"30.74","PP_A3":"65.47","MR_C1":"100.15","MR_D1":"31.04","PP_C1":"54.92","PP_C3":"139.34","PP_D3":"22.88","MR_C4":"10.99","MR_B2":"57.96","PP_A1":"33.34","MR_A2":"47.12","PP_B2":"","PP_D2":"117.22","MR_D3":"47.00","PP_C2":"70.54","PP_D1":"54.79","MR_C3":"76.24","PP_B1":"140.18","MR_D2":"107.29","MR_B3":"58.31","PP_B3":"46.34","MR_A1":"154.61","MR_B1":"51.44","PP_A2":"80.18","MR_C2":"153.26"},{"Metabolite":"4-Hydroxy-3-methylbenzoic acid","MR_A3":"259.76","PP_A3":"50.51","MR_C1":"97.69","MR_D1":"39.83","PP_C1":"66.61","PP_C3":"158.32","PP_D3":"58.15","MR_C4":"606.80","MR_B2":"263.35","PP_A1":"198.99","MR_A2":"71.57","PP_B2":"30.26","PP_D2":"60.61","MR_D3":"68.35","PP_C2":"51.39","PP_D1":"66.60","MR_C3":"160.07","PP_B1":"244.30","MR_D2":"276.00","MR_B3":"198.96","PP_B3":"78.57","MR_A1":"119.42","MR_B1":"159.89","PP_A2":"69414.36","MR_C2":"317.94"},{"Metabolite":"4-Hydroxybenzaldehyde","MR_A3":"796.48","PP_A3":"39.15","MR_C1":"795.06","MR_D1":"428.77","PP_C1":"317.46","PP_C3":"238.99","PP_D3":"346.15","MR_C4":"1055.15","MR_B2":"1137.34","PP_A1":"650.90","MR_A2":"1786.59","PP_B2":"1188.54","PP_D2":"1013.62","MR_D3":"416.43","PP_C2":"1563.45","PP_D1":"1532.03","MR_C3":"524.95","PP_B1":"628.33","MR_D2":"383.86","MR_B3":"1712.93","PP_B3":"511.19","MR_A1":"976.83","MR_B1":"1141.67","PP_A2":"343.97","MR_C2":"212.24"},{"Metabolite":"4-Hydroxybenzoic 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"Metabolites":[{"Metabolite":"2,3-Dihydroxybenzoic acid","RT":"1.027","Precursor Ion":"153","Product Ion":"109","Collision Energy":"17","Transition":"153.0 -> 109.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"2-Furoic acid","RT":"1.76","Precursor Ion":"111","Product Ion":"66.9","Collision Energy":"5","Transition":"111.0 -> 66.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"2HG","RT":"5.49","Precursor Ion":"147","Product Ion":"129","Collision Energy":"5","Transition":"147.0 -> 129.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"2-Hydroxybenzoic acid","RT":"1.215","Precursor Ion":"137","Product Ion":"93.1","Collision Energy":"21","Transition":"137.0 -> 93.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"2-hydroxybutyric acid/Malonic acid","RT":"5.87","Precursor Ion":"103","Product Ion":"58.9","Collision Energy":"9","Transition":"103.0 -> 58.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"2-Hydroxyphenylacetic acid/3-Hydroxyphenylacetic acid","RT":"1.28","Precursor Ion":"151","Product Ion":"107","Collision Energy":"13","Transition":"151.0 -> 107.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"2-Ketobutyric acid","RT":"1.49","Precursor Ion":"101","Product Ion":"57","Collision Energy":"5","Transition":"101.0 -> 57.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"2-Methylbutyric acid/Valeric acid","RT":"1.693","Precursor Ion":"101.1","Product Ion":"101.1","Collision Energy":"5","Transition":"101.1 -> 101.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"2-Methylglutaric acid","RT":"5.5","Precursor Ion":"145.1","Product Ion":"101.1","Collision Energy":"9","Transition":"145.1 -> 101.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"3-Hexenedioic acid","RT":"6.042","Precursor Ion":"143","Product Ion":"99","Collision Energy":"5","Transition":"143.0 -> 99.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"3-hydroxybutyric acid","RT":"4.264","Precursor Ion":"103","Product Ion":"56.8","Collision Energy":"9","Transition":"103.0 -> 56.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"3-Methyl-2-oxovaleric acid","RT":"1.351","Precursor Ion":"129.1","Product Ion":"129.1","Collision Energy":"5","Transition":"129.1 -> 129.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"3-Methyladipic acid","RT":"5.464","Precursor Ion":"159.1","Product Ion":"97.2","Collision Energy":"9","Transition":"159.1 -> 97.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"3-Phenyllactic acid","RT":"1.499","Precursor Ion":"165.1","Product Ion":"147.1","Collision Energy":"9","Transition":"165.1 -> 147.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"3-Phosphoglyceric acid","RT":"6.796","Precursor Ion":"185","Product Ion":"79","Collision Energy":"50","Transition":"185.0 -> 79.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"4-Hydroxy-3-methylbenzoic acid","RT":"1.923","Precursor Ion":"151","Product Ion":"107.1","Collision Energy":"9","Transition":"151.0 -> 107.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"4-Hydroxybenzaldehyde","RT":"1.301","Precursor Ion":"121","Product Ion":"92","Collision Energy":"25","Transition":"121.0 -> 92.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"4-Hydroxybenzoic acid","RT":"2.316","Precursor Ion":"137","Product Ion":"93.1","Collision Energy":"17","Transition":"137.0 -> 93.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"4-Hydroxyphenylacetic acid/Mandelic acid","RT":"1.907","Precursor Ion":"151","Product Ion":"107","Collision Energy":"9","Transition":"151.0 -> 107.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"4-Hydroxyphenylpyruvic acid","RT":"1.273","Precursor Ion":"179","Product Ion":"135","Collision Energy":"9","Transition":"179.0 -> 135.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"4-Methoxyphenylacetic acid","RT":"1.499","Precursor Ion":"165.1","Product Ion":"106","Collision Energy":"9","Transition":"165.1 -> 106.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"4-Methyl-2-oxopentanoic acid/Ketoleucine/Ketoisoleucine","RT":"1.368","Precursor Ion":"129.1","Product Ion":"85","Collision Energy":"5","Transition":"129.1 -> 85.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"4-Methylvaleric acid/Hexanoic acid","RT":"1.505","Precursor Ion":"115.1","Product Ion":"115.1","Collision Energy":"5","Transition":"115.1 -> 115.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"6-Phosphogluconic acid","RT":"13.882","Precursor Ion":"275","Product Ion":"78.9","Collision Energy":"49","Transition":"275.0 -> 78.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"9-Octadecynoic acid","RT":"1.188","Precursor Ion":"279.2","Product Ion":"279.2","Collision Energy":"5","Transition":"279.2 -> 279.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"13C3-Lactate","RT":"4.325","Precursor Ion":"92.1","Product Ion":"45","Collision Energy":"9","Transition":"92.1 -> 45.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Acetoacetate","RT":"2.194","Precursor Ion":"101","Product Ion":"56.9","Collision Energy":"9","Transition":"101.0 -> 56.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Aconitic acid","RT":"6.191","Precursor Ion":"173","Product Ion":"85","Collision Energy":"9","Transition":"173.0 -> 85.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Adipic acid","RT":"6.025","Precursor Ion":"145","Product Ion":"101","Collision Energy":"5","Transition":"145.0 -> 101.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Adonitol","RT":"4.149","Precursor Ion":"151.1","Product Ion":"70.8","Collision Energy":"","Transition":"151.1 -> 70.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"alpha-Ketoisovaleric acid/Maleic acid","RT":"1.455","Precursor Ion":"115","Product Ion":"70.9","Collision Energy":"5","Transition":"115.0 -> 70.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"alpha-KG","RT":"4.99","Precursor Ion":"145","Product Ion":"101","Collision Energy":"5","Transition":"145.0 -> 101.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Azelaic acid","RT":"4.02","Precursor Ion":"187.1","Product Ion":"125.1","Collision Energy":"13","Transition":"187.1 -> 125.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"belta-Hydroxyisovaleric acid","RT":"2.132","Precursor Ion":"117.1","Product Ion":"71","Collision Energy":"9","Transition":"117.1 -> 71.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Benzoic acid","RT":"1.487","Precursor Ion":"121","Product Ion":"77","Collision Energy":"9","Transition":"121.0 -> 77.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Capric acid","RT":"1.261","Precursor Ion":"171.1","Product Ion":"171.1","Collision Energy":"5","Transition":"171.1 -> 171.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Caprylic acid","RT":"1.35","Precursor Ion":"143.1","Product Ion":"143.1","Collision Energy":"5","Transition":"143.1 -> 143.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Citraconic acid","RT":"1.487","Precursor Ion":"129","Product Ion":"85.1","Collision Energy":"5","Transition":"129.0 -> 85.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Citrate","RT":"7","Precursor Ion":"191","Product Ion":"111","Collision Energy":"9","Transition":"191.0 -> 111.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"D-(+)-Cellobiose","RT":"6.869","Precursor Ion":"341.1","Product Ion":"161","Collision Energy":"","Transition":"341.1 -> 161.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"D-Galacturonic acid","RT":"6.662","Precursor Ion":"193","Product Ion":"58.7","Collision Energy":"17","Transition":"193.0 -> 58.7","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"D-Mannitol","RT":"5.213","Precursor Ion":"181.1","Product Ion":"101.1","Collision Energy":"","Transition":"181.1 -> 101.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"D-Mannose 6-Phosphate (disodium salt hydrate)","RT":"7.17","Precursor Ion":"259","Product Ion":"79.1","Collision Energy":"","Transition":"259.0 -> 79.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Dulcitol","RT":"5.294","Precursor Ion":"181.1","Product Ion":"58.9","Collision Energy":"","Transition":"181.1 -> 58.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"DUMP","RT":"7.235","Precursor Ion":"307","Product Ion":"195.1","Collision Energy":"17","Transition":"307.0 -> 195.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"D-Xylonic Acid (Lithium Salt)","RT":"5.218","Precursor Ion":"165","Product Ion":"75","Collision Energy":"","Transition":"165.0 -> 75.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Erythrose","RT":"4.519","Precursor Ion":"119","Product Ion":"42.9","Collision Energy":"17","Transition":"119.0 -> 42.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Ethylmalonic acid","RT":"3.282","Precursor Ion":"131","Product Ion":"87","Collision Energy":"5","Transition":"131.0 -> 87.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"F6P/G6P","RT":"6.87","Precursor Ion":"259","Product Ion":"78.8","Collision Energy":"41","Transition":"259.0 -> 78.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"F16BP","RT":"8.3","Precursor Ion":"339","Product Ion":"78.9","Collision Energy":"49","Transition":"339.0 -> 78.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Ferulic acid","RT":"1.512","Precursor Ion":"193.1","Product Ion":"134","Collision Energy":"13","Transition":"193.1 -> 134.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Fructose/Galactose","RT":"4.716","Precursor Ion":"179.1","Product Ion":"89","Collision Energy":"5","Transition":"179.1 -> 89.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Fumarate","RT":"2.13","Precursor Ion":"115","Product Ion":"71","Collision Energy":"5","Transition":"115.0 -> 71.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"G1P","RT":"6.898","Precursor Ion":"259","Product Ion":"79.1","Collision Energy":"29","Transition":"259.0 -> 79.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"G16BP","RT":"8","Precursor Ion":"339","Product Ion":"241.1","Collision Energy":"17","Transition":"339.0 -> 241.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"GA3P","RT":"5.87","Precursor Ion":"169","Product Ion":"79","Collision Energy":"33","Transition":"169.0 -> 79.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Galactinol Dihydrate","RT":"8.318","Precursor Ion":"341.1","Product Ion":"179.2","Collision Energy":"","Transition":"341.1 -> 179.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Galactonic acid","RT":"6.831","Precursor Ion":"195.1","Product Ion":"75","Collision Energy":"21","Transition":"195.1 -> 75.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Gentisic acid","RT":"1.415","Precursor Ion":"153","Product Ion":"108.1","Collision Energy":"25","Transition":"153.0 -> 108.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Gibberellic acid","RT":"1.559","Precursor Ion":"345.1","Product Ion":"143","Collision Energy":"37","Transition":"345.1 -> 143.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Gluconic acid","RT":"6.9","Precursor Ion":"195.1","Product Ion":"129","Collision Energy":"13","Transition":"195.1 -> 129.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Glucose","RT":"5.41","Precursor Ion":"179.1","Product Ion":"89","Collision Energy":"5","Transition":"179.1 -> 89.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Glucuronic acid","RT":"6.493","Precursor Ion":"193","Product Ion":"113","Collision Energy":"9","Transition":"193.0 -> 113.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Glutaconic acid","RT":"4.774","Precursor Ion":"129","Product Ion":"85","Collision Energy":"5","Transition":"129.0 -> 85.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Glutaric acid","RT":"6.179","Precursor Ion":"131","Product Ion":"86.9","Collision Energy":"9","Transition":"131.0 -> 86.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Glyceric acid","RT":"4.843","Precursor Ion":"105","Product Ion":"75","Collision Energy":"9","Transition":"105.0 -> 75.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Glycolic acid","RT":"5.35","Precursor Ion":"75","Product Ion":"46.9","Collision Energy":"9","Transition":"75.0 -> 46.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Glyoxylic acid","RT":"5.031","Precursor Ion":"73","Product Ion":"44.9","Collision Energy":"5","Transition":"73.0 -> 44.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Heptadecanoic acid","RT":"1.154","Precursor Ion":"269.3","Product Ion":"269.3","Collision Energy":"5","Transition":"269.3 -> 269.3","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Homogentisic acid","RT":"5.765","Precursor Ion":"167","Product Ion":"108","Collision Energy":"13","Transition":"167.0 -> 108.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Homovanillic acid","RT":"2.268","Precursor Ion":"181.1","Product Ion":"136.8","Collision Energy":"5","Transition":"181.1 -> 136.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Isobutyric acid","RT":"1.948","Precursor Ion":"87","Product Ion":"87","Collision Energy":"5","Transition":"87.0 -> 87.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"IsoCitrate","RT":"6.4","Precursor Ion":"191","Product Ion":"111","Collision Energy":"13","Transition":"191.0 -> 111.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Isovaleric acid","RT":"6.064","Precursor Ion":"101.1","Product Ion":"101.1","Collision Energy":"5","Transition":"101.1 -> 101.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"L-(-)-Arabitol","RT":"4.335","Precursor Ion":"151.1","Product Ion":"89.1","Collision Energy":"","Transition":"151.1 -> 89.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"L-(+)-Arabinose","RT":"6.034","Precursor Ion":"149","Product Ion":"59","Collision Energy":"","Transition":"149.0 -> 59.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Lactate","RT":"4.1","Precursor Ion":"89","Product Ion":"43","Collision Energy":"9","Transition":"89.0 -> 43.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Lactose","RT":"7.065","Precursor Ion":"341.1","Product Ion":"161","Collision Energy":"5","Transition":"341.1 -> 161.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"L-Ascorbic acid","RT":"3.027","Precursor Ion":"175","Product Ion":"114.9","Collision Energy":"9","Transition":"175.0 -> 114.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Lauric acid","RT":"1.224","Precursor Ion":"199.2","Product Ion":"199.2","Collision Energy":"5","Transition":"199.2 -> 199.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Leucic acid","RT":"1.994","Precursor Ion":"131.1","Product Ion":"85.1","Collision Energy":"9","Transition":"131.1 -> 85.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Levulinic acid","RT":"3.25","Precursor Ion":"115","Product Ion":"70.9","Collision Energy":"9","Transition":"115.0 -> 70.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Malate","RT":"5.87","Precursor Ion":"133","Product Ion":"114.9","Collision Energy":"9","Transition":"133.0 -> 114.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"malonic acid","RT":"4.306","Precursor Ion":"103","Product Ion":"58.9","Collision Energy":"","Transition":"103.0 -> 58.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Mannose","RT":"5.35","Precursor Ion":"179.1","Product Ion":"58.9","Collision Energy":"17","Transition":"179.1 -> 58.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"m-Coumaric acid","RT":"1.499","Precursor Ion":"163","Product Ion":"119","Collision Energy":"17","Transition":"163.0 -> 119.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"meso-Tartaric acid","RT":"11","Precursor Ion":"149","Product Ion":"86.9","Collision Energy":"13","Transition":"149.0 -> 86.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Methyl alpha-D-glucopyranoside","RT":"4.32","Precursor Ion":"193.1","Product Ion":"102.8","Collision Energy":"13","Transition":"193.1 -> 102.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Methyl succinate","RT":"2.011","Precursor Ion":"131","Product Ion":"98.9","Collision Energy":"5","Transition":"131.0 -> 98.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Methyl-D-mannopyranoside","RT":"3.044","Precursor Ion":"193.1","Product Ion":"58.8","Collision Energy":"21","Transition":"193.1 -> 58.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Methylmalonic acid","RT":"4.622","Precursor Ion":"117","Product Ion":"73","Collision Energy":"5","Transition":"117.0 -> 73.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Mucic acid","RT":"7.078","Precursor Ion":"209","Product Ion":"84.9","Collision Energy":"13","Transition":"209.0 -> 84.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Muconic acid","RT":"5.684","Precursor Ion":"141","Product Ion":"97","Collision Energy":"5","Transition":"141.0 -> 97.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Myoinositol","RT":"1.497","Precursor Ion":"179.1","Product Ion":"135","Collision Energy":"1","Transition":"179.1 -> 135.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Myristic acid","RT":"1.189","Precursor Ion":"227.2","Product Ion":"227.2","Collision Energy":"5","Transition":"227.2 -> 227.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"N-Acetylmuramic Acid","RT":"3.895","Precursor Ion":"292.1","Product Ion":"89","Collision Energy":"","Transition":"292.1 -> 89.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Naproxen","RT":"1.358","Precursor Ion":"229.1","Product Ion":"169","Collision Energy":"33","Transition":"229.1 -> 169.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Nonadecanoic acid","RT":"1.12","Precursor Ion":"297.3","Product Ion":"297.3","Collision Energy":"5","Transition":"297.3 -> 297.3","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Oxaloacetic acid","RT":"6.772","Precursor Ion":"131","Product Ion":"42","Collision Energy":"17","Transition":"131.0 -> 42.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Palmitic acid","RT":"1.189","Precursor Ion":"255.2","Product Ion":"255.2","Collision Energy":"5","Transition":"255.2 -> 255.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"p-Coumaric acid","RT":"1.849","Precursor Ion":"163","Product Ion":"119","Collision Energy":"17","Transition":"163.0 -> 119.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Pentadecanoic acid","RT":"1.189","Precursor Ion":"241.2","Product Ion":"241.2","Collision Energy":"5","Transition":"241.2 -> 241.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"PEP","RT":"6.06","Precursor Ion":"167","Product Ion":"78.8","Collision Energy":"33","Transition":"167.0 -> 78.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"PGE2","RT":"1.474","Precursor Ion":"351.2","Product Ion":"315.2","Collision Energy":"9","Transition":"351.2 -> 315.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Phenylacetic acid","RT":"1.503","Precursor Ion":"135","Product Ion":"91","Collision Energy":"5","Transition":"135.0 -> 91.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Phenylglyoxylic acid","RT":"1.315","Precursor Ion":"149","Product Ion":"77","Collision Energy":"9","Transition":"149.0 -> 77.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Phenylpyruvic acid","RT":"1.279","Precursor Ion":"163","Product Ion":"91","Collision Energy":"9","Transition":"163.0 -> 91.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Phthalic acid","RT":"2.38","Precursor Ion":"165","Product Ion":"121","Collision Energy":"5","Transition":"165.0 -> 121.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"pregnenolone sulfate","RT":"1.017","Precursor Ion":"395.2","Product Ion":"96.8","Collision Energy":"45","Transition":"395.2 -> 96.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Protocatechuic acid","RT":"1.731","Precursor Ion":"153","Product Ion":"109","Collision Energy":"13","Transition":"153.0 -> 109.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"p-Tolylacetic acid/4-Ethylbenzoic acid","RT":"1.501","Precursor Ion":"149.1","Product Ion":"105","Collision Energy":"5","Transition":"149.1 -> 105.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Pyruvate","RT":"5.45","Precursor Ion":"87","Product Ion":"43","Collision Energy":"5","Transition":"87.0 -> 43.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"R5P","RT":"6.9","Precursor Ion":"229","Product Ion":"78.8","Collision Energy":"45","Transition":"229.0 -> 78.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Raffinose","RT":"7.912","Precursor Ion":"503.2","Product Ion":"178.9","Collision Energy":"25","Transition":"503.2 -> 178.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Ribose","RT":"4.4","Precursor Ion":"149","Product Ion":"89","Collision Energy":"5","Transition":"149.0 -> 89.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Sebacic acid","RT":"3.612","Precursor Ion":"201.1","Product Ion":"139.1","Collision Energy":"17","Transition":"201.1 -> 139.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Shikimic acid","RT":"5.801","Precursor Ion":"173","Product Ion":"93.1","Collision Energy":"9","Transition":"173.0 -> 93.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Sorbitol","RT":"5.223","Precursor Ion":"181.1","Product Ion":"58.7","Collision Energy":"17","Transition":"181.1 -> 58.7","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"StachyoseHydrate (from Stachyse Tuberifera)","RT":"8.96","Precursor Ion":"665.2","Product Ion":"383.2","Collision Energy":"","Transition":"665.2 -> 383.2","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Stearic acid","RT":"1.137","Precursor Ion":"283.3","Product Ion":"283.3","Collision Energy":"5","Transition":"283.3 -> 283.3","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Suberic acid","RT":"5.004","Precursor Ion":"173.1","Product Ion":"111.1","Collision Energy":"13","Transition":"173.1 -> 111.1","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Succinate","RT":"4.83","Precursor Ion":"117","Product Ion":"73","Collision Energy":"9","Transition":"117.0 -> 73.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Sucrose","RT":"6.474","Precursor Ion":"341.1","Product Ion":"59","Collision Energy":"50","Transition":"341.1 -> 59.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Tartaric acid","RT":"11","Precursor Ion":"149","Product Ion":"87","Collision Energy":"9","Transition":"149.0 -> 87.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Thymol","RT":"11.1","Precursor Ion":"149.1","Product Ion":"87","Collision Energy":"13","Transition":"149.1 -> 87.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Trehalose","RT":"7.014","Precursor Ion":"341.1","Product Ion":"178.9","Collision Energy":"9","Transition":"341.1 -> 178.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"UDP","RT":"6.11","Precursor Ion":"403","Product Ion":"78.9","Collision Energy":"50","Transition":"403.0 -> 78.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Vanillic acid","RT":"2","Precursor Ion":"167","Product Ion":"152","Collision Energy":"13","Transition":"167.0 -> 152.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Vitamin D3","RT":"2","Precursor Ion":"383.3","Product Ion":"338.8","Collision Energy":"13","Transition":"383.3 -> 338.8","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"X5P","RT":"5.2","Precursor Ion":"229","Product Ion":"78.9","Collision Energy":"","Transition":"229.0 -> 78.9","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Xylitol","RT":"4.39","Precursor Ion":"151.1","Product Ion":"59","Collision Energy":"","Transition":"151.1 -> 59.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"},{"Metabolite":"Xylose","RT":"4.32","Precursor Ion":"149","Product Ion":"89","Collision Energy":"5","Transition":"149.0 -> 89.0","Scan":"MRM","Scan time range (min)":"0-25","Dwell":"5","Polarity":"Negative"}]
}

}