{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001037","ANALYSIS_ID":"AN001698","VERSION":"1","CREATED_ON":"August 20, 2018, 12:41 pm"},

"PROJECT":{"PROJECT_TITLE":"High Resolution GC-MS and FID Metabolomics of Human Serum","PROJECT_TYPE":"Method Development in Metabolomics","PROJECT_SUMMARY":"We explored the combination of MS and FID detector as dual approach to obtain quantitative metabolomics data on a QE-GC-Orbitrap-MS platform.","INSTITUTE":"Wake Forest Baptist Medical Center","DEPARTMENT":"Center for Precision Medicine","LABORATORY":"Michael Olivier Laboratory","LAST_NAME":"Misra","FIRST_NAME":"Biswapriya","ADDRESS":"Medical Center Boulevard NRC Building, G#43, Medical Center Boulevard, Winston Salem, NC, 27157, USA","EMAIL":"bbmisraccb@gmail.com","PHONE":"3522156040","FUNDING_SOURCE":"NA","PROJECT_COMMENTS":"NA","PUBLICATIONS":"In process","CONTRIBUTORS":"Biswapriya B. Misra, Ekong Bassey, Michael Olivier"},

"STUDY":{"STUDY_TITLE":"High Resolution GC-MS and FID Metabolomics of Human Serum","STUDY_TYPE":"Human Serum Analysis","STUDY_SUMMARY":"We explored the possibility of performing quantitative metabolomics using a QEGC-MS using both FID and MS detectors as complementary techniques.","INSTITUTE":"Wake Forest Baptist Medical Center","DEPARTMENT":"Center for Precision Medicine","LABORATORY":"Michael Olivier Laboratory","LAST_NAME":"Misra","FIRST_NAME":"Biswapriya","ADDRESS":"Medical Center Boulevard NRC Building, G#43, Medical Center Boulevard, Winston Salem, NC, 27157, USA","EMAIL":"bbmisraccb@gmail.com","PHONE":"3522156040","TOTAL_SUBJECTS":"1","NUM_MALES":"1","STUDY_COMMENTS":"NA","PUBLICATIONS":"In process"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENOTYPE_STRAIN":"NA","AGE_OR_AGE_RANGE":"NA","GENDER":"Male","HUMAN_RACE":"NA"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"B1",
"Factors":{"Description":"Blank"}
},
{
"Subject ID":"-",
"Sample ID":"B2",
"Factors":{"Description":"Blank"}
},
{
"Subject ID":"-",
"Sample ID":"B3",
"Factors":{"Description":"Blank"}
},
{
"Subject ID":"-",
"Sample ID":"P1",
"Factors":{"Description":"Solvent"}
},
{
"Subject ID":"-",
"Sample ID":"P2",
"Factors":{"Description":"Solvent"}
},
{
"Subject ID":"-",
"Sample ID":"P3",
"Factors":{"Description":"Solvent"}
},
{
"Subject ID":"-",
"Sample ID":"R1",
"Factors":{"Description":"Reagent Blank"}
},
{
"Subject ID":"-",
"Sample ID":"R2",
"Factors":{"Description":"Reagent Blank"}
},
{
"Subject ID":"-",
"Sample ID":"R3",
"Factors":{"Description":"Reagent Blank"}
},
{
"Subject ID":"-",
"Sample ID":"S1_1",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S1_2",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S1_3",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S2_1",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S2_2",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S2_3",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S3_1",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S3_2",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S3_3",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S4_1",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S4_2",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S4_3",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S5_1",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S5_2",
"Factors":{"Description":"Serum Sample"}
},
{
"Subject ID":"-",
"Sample ID":"S5_3",
"Factors":{"Description":"Serum Sample"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Purchased Serum from Sigma Aldrich.","SAMPLE_TYPE":"Human Serum from Commercial Source","COLLECTION_METHOD":"NA","STORAGE_CONDITIONS":"-80℃"},

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

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Serum samples (30 µL) were subjected to sequential solvent extraction once each with 1 mL of acetonitrile: isopropanol: water (3:3:2, v/v) ratio and 500 µL of acetonitrile: water (1:1, v/v) ratio mixtures at 4 C.22 Adonitol and d4-succinic acid (both 5 µL from 10 mg/ml stock) were added to each aliquots as two internal standards prior to the extraction. The pooled extracts (~ 1500 µL) from the two steps were dried under vacuum at 4 C prior to chemical derivatization. Dummy extractions performed on blank tubes served as extraction blanks to account for background (extraction solvent, derivatization reagents) noise and other sources of contamination (septa, liner, column, vials, handling etc.). Blanks were only used to see that no carry overs occurred during randomized run orders and to manually filter out contaminating chemicals from the combined list of features. Samples were then sequentially derivatized with methoxyamine hydrochloride (MeOX) and 1% TMCS in N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) as described elsewhere.23,24 Steps involved addition of 10 μL of MeOX (20 mg/mL) in pyridine incubated under shaking at 55 °C for 60 min followed by trimethylsilylation at 60 °C for 60 min after adding 90 μL MSTFA.","SAMPLEPREP_PROTOCOL_ID":"Fiehn et al., 2008","SAMPLEPREP_PROTOCOL_COMMENTS":"NA","PROCESSING_METHOD":"Fiehn et al., 2008","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"Fiehn et al., 2008","EXTRACT_ENRICHMENT":"None","EXTRACT_CLEANUP":"None","SAMPLE_RESUSPENSION":"NA","SAMPLE_DERIVATIZATION":"Methoxyaminatin + silylation (MSTFA)","SAMPLE_SPIKING":"Adonitol","SUBCELLULAR_LOCATION":"NA"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"A robotic arm TriPlus™ RSH autosampler (Thermo Scientific™, Bremen, Germany) injected 1µL of derivatized sample into a split/splitless (SSL) injector at 250 °C using a 1:100 split flow on TRACE™ 1310 gas chromatograph (Thermo Scientific™, Austin, TX). Helium carrier gas at a flow rate of 1 mL/min was used for separation on a Thermo Scientific™ TraceGOLD™ TG-5SILMS 30 m length × 0.25 mm i.d. × 0.25 µm film thickness column. The initial oven temperature was held at 70 °C for 4 min, followed by an initial gradient of 20 °C/min ramp rate. The final temperature was 320 °C and held for 8 min.","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"QEOrbitrap-GC-MS","COLUMN_NAME":"TraceGOLDâ„¢ TG-5SILMS"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Michael Olivier Laboratory","OPERATOR_NAME":"Ekong Bassey","DATA_FORMAT":".RAW"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"EI","ION_MODE":"POSITIVE","FRAGMENTATION_METHOD":"EI","HELIUM_FLOW":"1 ml/min","ION_SOURCE_TEMPERATURE":"250"},

"MS_METABOLITE_DATA":{
"Units":"Abundance",

"Data":[{"Metabolite":"S-Adenosylmethionine","B1":"274377.00","B2":"225519.00","B3":"827601.00","P1":"","P2":"54687.00","P3":"67654.00","R1":"199850.00","R2":"804147.00","R3":"135999.00","S1_1":"682028.00","S1_2":"558790.00","S1_3":"130880.00","S2_1":"","S2_2":"120304.00","S2_3":"309433.00","S3_1":"514311.00","S3_2":"425274.00","S3_3":"","S4_1":"237714.00","S4_2":"113185.00","S4_3":"1828494.00","S5_1":"","S5_2":"70479.00","S5_3":"149790.00"},{"Metabolite":"AMP","B1":"1164107.00","B2":"54621.00","B3":"","P1":"","P2":"","P3":"","R1":"4354921.00","R2":"4685859.00","R3":"681561.00","S1_1":"40448661.00","S1_2":"49259865.00","S1_3":"872157.00","S2_1":"82861934.00","S2_2":"100525690.00","S2_3":"112580155.00","S3_1":"51019723.00","S3_2":"","S3_3":"74067596.00","S4_1":"88366072.00","S4_2":"97280658.00","S4_3":"101641324.00","S5_1":"497124.00","S5_2":"37925547.00","S5_3":"65202691.00"},{"Metabolite":"S-Adenosyl-L-homocysteine","B1":"6262737.00","B2":"5619231.00","B3":"7247225.00","P1":"39266.00","P2":"","P3":"","R1":"179252.00","R2":"169165.00","R3":"4301128.00","S1_1":"300957.00","S1_2":"166074.00","S1_3":"3160820.00","S2_1":"1417171.00","S2_2":"4945170.00","S2_3":"11901168.00","S3_1":"1909055.00","S3_2":"","S3_3":"80102.00","S4_1":"","S4_2":"2976359.00","S4_3":"968110.00","S5_1":"1366703.00","S5_2":"","S5_3":""},{"Metabolite":"Glucose","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"5490018201.00","S1_2":"12110441879.00","S1_3":"7165824711.00","S2_1":"","S2_2":"20511046247.00","S2_3":"20201347866.00","S3_1":"12413536051.00","S3_2":"9249369888.00","S3_3":"16213321427.00","S4_1":"16463945916.00","S4_2":"","S4_3":"16675866489.00","S5_1":"9456556624.00","S5_2":"5382964036.00","S5_3":"15708123041.00"},{"Metabolite":"Alanine","B1":"40048520.00","B2":"26986261.00","B3":"34543913.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"152263289.00","S1_2":"370669743.00","S1_3":"202648588.00","S2_1":"346416947.00","S2_2":"380759147.00","S2_3":"385793595.00","S3_1":"323624247.00","S3_2":"234953865.00","S3_3":"408387728.00","S4_1":"419510308.00","S4_2":"429565318.00","S4_3":"435765619.00","S5_1":"275892471.00","S5_2":"168326107.00","S5_3":"471854222.00"},{"Metabolite":"Lysine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"750630834.00","S1_2":"1959869753.00","S1_3":"1048387644.00","S2_1":"4033401059.00","S2_2":"","S2_3":"3892692239.00","S3_1":"","S3_2":"1238725269.00","S3_3":"2758448588.00","S4_1":"2823570151.00","S4_2":"2885171221.00","S4_3":"","S5_1":"1180966823.00","S5_2":"835063911.00","S5_3":"2524467042.00"},{"Metabolite":"Formic acid","B1":"148899911.00","B2":"45382974.00","B3":"","P1":"","P2":"","P3":"","R1":"111043157.00","R2":"211200312.00","R3":"47646053.00","S1_1":"58955154.00","S1_2":"175977138.00","S1_3":"88115798.00","S2_1":"302271477.00","S2_2":"364938493.00","S2_3":"399594528.00","S3_1":"135901649.00","S3_2":"111689637.00","S3_3":"238230744.00","S4_1":"223912918.00","S4_2":"251312922.00","S4_3":"267076706.00","S5_1":"91207139.00","S5_2":"162319095.00","S5_3":"222641085.00"},{"Metabolite":"Arginine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"187842266.00","S1_3":"","S2_1":"288599775.00","S2_2":"285437305.00","S2_3":"303634340.00","S3_1":"112111296.00","S3_2":"","S3_3":"179303981.00","S4_1":"","S4_2":"196472516.00","S4_3":"197659414.00","S5_1":"85239409.00","S5_2":"76140494.00","S5_3":"173428958.00"},{"Metabolite":"Serine","B1":"","B2":"735008984.00","B3":"917522908.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"950546195.00","S1_2":"2471157032.00","S1_3":"","S2_1":"3268560386.00","S2_2":"3570849645.00","S2_3":"3561805064.00","S3_1":"2392018040.00","S3_2":"1743662763.00","S3_3":"3020459434.00","S4_1":"3114617788.00","S4_2":"3168630533.00","S4_3":"3187679566.00","S5_1":"1656707071.00","S5_2":"1009918836.00","S5_3":"2882817185.00"},{"Metabolite":"Tryptophan","B1":"33108302.00","B2":"32298547.00","B3":"40715312.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"674039385.00","S1_2":"1916920859.00","S1_3":"975621399.00","S2_1":"3343660488.00","S2_2":"3401257898.00","S2_3":"3369630591.00","S3_1":"2036711123.00","S3_2":"1386947651.00","S3_3":"2637654099.00","S4_1":"2650434341.00","S4_2":"2711736034.00","S4_3":"2710481485.00","S5_1":"1301383268.00","S5_2":"689864604.00","S5_3":"2356046435.00"},{"Metabolite":"Phenylalanine","B1":"55333533.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"600323997.00","S1_2":"1494924416.00","S1_3":"800854480.00","S2_1":"1730654125.00","S2_2":"1862252590.00","S2_3":"1965632807.00","S3_1":"1529752645.00","S3_2":"1060393295.00","S3_3":"1845629132.00","S4_1":"1883870205.00","S4_2":"1948857344.00","S4_3":"1952709929.00","S5_1":"1043839991.00","S5_2":"641618337.00","S5_3":"1782459935.00"},{"Metabolite":"Urea","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"6435782.00","R3":"","S1_1":"8791688435.00","S1_2":"20490318929.00","S1_3":"13776219450.00","S2_1":"16723980854.00","S2_2":"16955513719.00","S2_3":"28807603675.00","S3_1":"18831820214.00","S3_2":"16759095704.00","S3_3":"20785591918.00","S4_1":"24324277509.00","S4_2":"25510773028.00","S4_3":"19614118054.00","S5_1":"14963704914.00","S5_2":"14300114335.00","S5_3":"17263979095.00"},{"Metabolite":"5-Phosphorylribose 1-pyrophosphate","B1":"396654.00","B2":"","B3":"145931.00","P1":"","P2":"","P3":"","R1":"388628.00","R2":"92158.00","R3":"113950.00","S1_1":"131766.00","S1_2":"","S1_3":"107769.00","S2_1":"109769.00","S2_2":"80892.00","S2_3":"310860.00","S3_1":"","S3_2":"29318.00","S3_3":"60921.00","S4_1":"","S4_2":"66005.00","S4_3":"","S5_1":"83717.00","S5_2":"","S5_3":"187865.00"},{"Metabolite":"Biotin","B1":"","B2":"630210.00","B3":"","P1":"","P2":"","P3":"","R1":"2770034.00","R2":"1625684.00","R3":"","S1_1":"84711.00","S1_2":"","S1_3":"305309.00","S2_1":"9316340.00","S2_2":"","S2_3":"44383053.00","S3_1":"","S3_2":"27504642.00","S3_3":"","S4_1":"6978776.00","S4_2":"","S4_3":"137497.00","S5_1":"292532.00","S5_2":"65401.00","S5_3":"83954.00"},{"Metabolite":"Histidine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"12058613.00","S1_2":"50328009.00","S1_3":"21941959.00","S2_1":"84793178.00","S2_2":"83715909.00","S2_3":"77784862.00","S3_1":"39019222.00","S3_2":"","S3_3":"76609388.00","S4_1":"76900428.00","S4_2":"82943387.00","S4_3":"87171434.00","S5_1":"18978643.00","S5_2":"16889547.00","S5_3":"73306439.00"},{"Metabolite":"Proline","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"87284288.00","S1_2":"158446387.00","S1_3":"110842199.00","S2_1":"144210684.00","S2_2":"163435325.00","S2_3":"196206521.00","S3_1":"127302791.00","S3_2":"107458090.00","S3_3":"180559246.00","S4_1":"210443984.00","S4_2":"202599332.00","S4_3":"214066421.00","S5_1":"103825141.00","S5_2":"121039224.00","S5_3":"191426918.00"},{"Metabolite":"Citric acid","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"248161586.00","S1_2":"675705887.00","S1_3":"349220257.00","S2_1":"1347480100.00","S2_2":"1363699532.00","S2_3":"1345540012.00","S3_1":"679621582.00","S3_2":"479604746.00","S3_3":"869792337.00","S4_1":"899944059.00","S4_2":"909194747.00","S4_3":"917104451.00","S5_1":"463329607.00","S5_2":"247178323.00","S5_3":"801714131.00"},{"Metabolite":"Benzoic Acid","B1":"568082152.00","B2":"367664396.00","B3":"456452976.00","P1":"","P2":"","P3":"","R1":"731086193.00","R2":"381734639.00","R3":"533999111.00","S1_1":"603072679.00","S1_2":"","S1_3":"","S2_1":"956952301.00","S2_2":"1053348885.00","S2_3":"1087331728.00","S3_1":"986285680.00","S3_2":"851662993.00","S3_3":"839617763.00","S4_1":"841555655.00","S4_2":"845313533.00","S4_3":"869729413.00","S5_1":"","S5_2":"257156092.00","S5_3":"833541656.00"},{"Metabolite":"Valine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"1541699798.00","S1_2":"3992450385.00","S1_3":"","S2_1":"","S2_2":"","S2_3":"5418354777.00","S3_1":"3667620880.00","S3_2":"","S3_3":"4909964482.00","S4_1":"5112924835.00","S4_2":"5312535646.00","S4_3":"5360763265.00","S5_1":"","S5_2":"1652761422.00","S5_3":"4837159561.00"},{"Metabolite":"Threonine","B1":"72084412.00","B2":"47807831.00","B3":"57200999.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"430091646.00","S1_2":"1117961602.00","S1_3":"601734947.00","S2_1":"","S2_2":"","S2_3":"1436035664.00","S3_1":"1026324727.00","S3_2":"681133048.00","S3_3":"1424402378.00","S4_1":"1469520212.00","S4_2":"1537172282.00","S4_3":"1542369846.00","S5_1":"651940448.00","S5_2":"","S5_3":"1362890592.00"},{"Metabolite":"Hydroxylamine","B1":"1364996140.00","B2":"1002122351.00","B3":"1200353160.00","P1":"","P2":"","P3":"","R1":"1435906954.00","R2":"319786419.00","R3":"1420995193.00","S1_1":"141285439.00","S1_2":"506185237.00","S1_3":"216013993.00","S2_1":"1011344929.00","S2_2":"1076019309.00","S2_3":"1066245127.00","S3_1":"514571891.00","S3_2":"294452187.00","S3_3":"891794339.00","S4_1":"868573845.00","S4_2":"890105396.00","S4_3":"896671323.00","S5_1":"265823579.00","S5_2":"272071300.00","S5_3":"868075455.00"},{"Metabolite":"Thymidine","B1":"23620695.00","B2":"","B3":"782253.00","P1":"","P2":"","P3":"43528.00","R1":"4557238.00","R2":"578027.00","R3":"14773659.00","S1_1":"","S1_2":"","S1_3":"","S2_1":"39399632.00","S2_2":"41981608.00","S2_3":"26568609.00","S3_1":"","S3_2":"16936444.00","S3_3":"3446915.00","S4_1":"34160321.00","S4_2":"33692549.00","S4_3":"32318171.00","S5_1":"","S5_2":"14035952.00","S5_3":"28233724.00"},{"Metabolite":"Taurine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"26330145.00","S1_2":"120192174.00","S1_3":"","S2_1":"112766947.00","S2_2":"138769084.00","S2_3":"141123306.00","S3_1":"83117477.00","S3_2":"49924167.00","S3_3":"141441196.00","S4_1":"135826784.00","S4_2":"143276223.00","S4_3":"132937268.00","S5_1":"32349013.00","S5_2":"","S5_3":"128614832.00"},{"Metabolite":"Hexadecanoic acid","B1":"648627288.00","B2":"599178872.00","B3":"779204101.00","P1":"1955828.00","P2":"3026043.00","P3":"","R1":"748318761.00","R2":"691918667.00","R3":"897594621.00","S1_1":"1717980696.00","S1_2":"4299159648.00","S1_3":"2595664737.00","S2_1":"6228583955.00","S2_2":"6220027210.00","S2_3":"6354897293.00","S3_1":"3464098670.00","S3_2":"3342211880.00","S3_3":"4589417123.00","S4_1":"4648048832.00","S4_2":"4829474374.00","S4_3":"4923461777.00","S5_1":"2976424424.00","S5_2":"2531140441.00","S5_3":"4461088119.00"},{"Metabolite":"Isomaltose","B1":"102317.00","B2":"12751220.00","B3":"122161.00","P1":"","P2":"","P3":"","R1":"114887.00","R2":"24825016.00","R3":"74190.00","S1_1":"","S1_2":"136405.00","S1_3":"217410.00","S2_1":"890463.00","S2_2":"551372.00","S2_3":"","S3_1":"94723470.00","S3_2":"","S3_3":"40074908.00","S4_1":"","S4_2":"776490.00","S4_3":"","S5_1":"17627895.00","S5_2":"6898646.00","S5_3":"133647.00"},{"Metabolite":"Homoserine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"57920268.00","S1_2":"188612770.00","S1_3":"90430169.00","S2_1":"","S2_2":"208299721.00","S2_3":"210414114.00","S3_1":"202847322.00","S3_2":"133559244.00","S3_3":"258221138.00","S4_1":"254773970.00","S4_2":"269809993.00","S4_3":"271748395.00","S5_1":"138565599.00","S5_2":"91937767.00","S5_3":"262207844.00"},{"Metabolite":"Uric acid","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"180019272.00","S1_2":"562936658.00","S1_3":"268858073.00","S2_1":"922055407.00","S2_2":"945493448.00","S2_3":"945144035.00","S3_1":"551735645.00","S3_2":"366288563.00","S3_3":"733972035.00","S4_1":"658528608.00","S4_2":"677944330.00","S4_3":"662093429.00","S5_1":"540095034.00","S5_2":"301766599.00","S5_3":"1016705799.00"},{"Metabolite":"trans-Zeatin","B1":"158297422.00","B2":"131859099.00","B3":"152326352.00","P1":"","P2":"","P3":"","R1":"9861757.00","R2":"2534402.00","R3":"5153808.00","S1_1":"671771752.00","S1_2":"1690603108.00","S1_3":"930469238.00","S2_1":"3362510640.00","S2_2":"3356302973.00","S2_3":"3297070923.00","S3_1":"1704540465.00","S3_2":"1229174791.00","S3_3":"2258875965.00","S4_1":"2283130824.00","S4_2":"2350384380.00","S4_3":"2326849125.00","S5_1":"1167138983.00","S5_2":"715327249.00","S5_3":"2063911337.00"},{"Metabolite":"Guanosine","B1":"","B2":"28718428.00","B3":"25807691.00","P1":"48730.00","P2":"50255.00","P3":"36108.00","R1":"13876171.00","R2":"395372.00","R3":"405563.00","S1_1":"6666063.00","S1_2":"5584633.00","S1_3":"10116798.00","S2_1":"7057493.00","S2_2":"3401746.00","S2_3":"64107.00","S3_1":"1471718.00","S3_2":"402322.00","S3_3":"23910591.00","S4_1":"12342458.00","S4_2":"","S4_3":"","S5_1":"161337463.00","S5_2":"5185505.00","S5_3":""},{"Metabolite":"Isoleucine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"1443495800.00","S1_3":"789690250.00","S2_1":"2218803930.00","S2_2":"2463892891.00","S2_3":"2418620908.00","S3_1":"","S3_2":"1036329360.00","S3_3":"1816847403.00","S4_1":"1857911585.00","S4_2":"1893460331.00","S4_3":"","S5_1":"1014592865.00","S5_2":"611266037.00","S5_3":"1715244046.00"},{"Metabolite":"5-Aminovaleric acid","B1":"32944514.00","B2":"31206166.00","B3":"33158505.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"38298414.00","S1_1":"10527236.00","S1_2":"29601066.00","S1_3":"14609003.00","S2_1":"55614569.00","S2_2":"58883684.00","S2_3":"60453389.00","S3_1":"","S3_2":"19106258.00","S3_3":"34566726.00","S4_1":"","S4_2":"36965395.00","S4_3":"37462513.00","S5_1":"19459678.00","S5_2":"","S5_3":"34275492.00"},{"Metabolite":"Sisomicin","B1":"8812402.00","B2":"1048096.00","B3":"","P1":"","P2":"136122.00","P3":"30729.00","R1":"","R2":"68303.00","R3":"1795915.00","S1_1":"887099.00","S1_2":"","S1_3":"1283792.00","S2_1":"7798384.00","S2_2":"77026963.00","S2_3":"8366987.00","S3_1":"1496420.00","S3_2":"2200873.00","S3_3":"55093014.00","S4_1":"50556655.00","S4_2":"33905026.00","S4_3":"33053537.00","S5_1":"69307.00","S5_2":"1641271.00","S5_3":"52056088.00"},{"Metabolite":"Allantoic acid","B1":"2824591.00","B2":"2994081.00","B3":"3629882.00","P1":"","P2":"","P3":"","R1":"2748991.00","R2":"3305700.00","R3":"3647866.00","S1_1":"","S1_2":"","S1_3":"","S2_1":"5519815.00","S2_2":"7156036.00","S2_3":"7332397.00","S3_1":"4718044.00","S3_2":"","S3_3":"7435876.00","S4_1":"7942300.00","S4_2":"8230506.00","S4_3":"6809006.00","S5_1":"2962008.00","S5_2":"1741116.00","S5_3":""},{"Metabolite":"Folic acid","B1":"618117.00","B2":"1087493.00","B3":"541106.00","P1":"","P2":"","P3":"","R1":"1000256.00","R2":"89184.00","R3":"710845.00","S1_1":"846036.00","S1_2":"3902657.00","S1_3":"904968.00","S2_1":"10728503.00","S2_2":"","S2_3":"8454192.00","S3_1":"5056262.00","S3_2":"","S3_3":"990822.00","S4_1":"4346489.00","S4_2":"1057715.00","S4_3":"","S5_1":"","S5_2":"3408194.00","S5_3":"2171884.00"},{"Metabolite":"Cystathionine","B1":"","B2":"","B3":"79200.00","P1":"","P2":"","P3":"","R1":"105156.00","R2":"175283.00","R3":"","S1_1":"117752.00","S1_2":"","S1_3":"664534.00","S2_1":"1777486.00","S2_2":"397289.00","S2_3":"6390254.00","S3_1":"68858.00","S3_2":"6528923.00","S3_3":"2269941.00","S4_1":"736140.00","S4_2":"2502426.00","S4_3":"1737533.00","S5_1":"","S5_2":"84632.00","S5_3":"70041.00"},{"Metabolite":"Phosphoramidon","B1":"101551.00","B2":"98926.00","B3":"115946.00","P1":"","P2":"","P3":"23050.00","R1":"347508.00","R2":"277050.00","R3":"889020.00","S1_1":"206472.00","S1_2":"166801.00","S1_3":"194191.00","S2_1":"606059.00","S2_2":"58827.00","S2_3":"255932.00","S3_1":"1500811.00","S3_2":"128087.00","S3_3":"102347.00","S4_1":"","S4_2":"137332.00","S4_3":"111489.00","S5_1":"139287.00","S5_2":"238363.00","S5_3":"355241.00"},{"Metabolite":"Cholic acid","B1":"158694.00","B2":"132943.00","B3":"388470.00","P1":"59162.00","P2":"849766.00","P3":"84877.00","R1":"285439.00","R2":"119140.00","R3":"933778.00","S1_1":"312515.00","S1_2":"242149.00","S1_3":"268082.00","S2_1":"634505.00","S2_2":"343082.00","S2_3":"791905.00","S3_1":"610013.00","S3_2":"156420.00","S3_3":"245961.00","S4_1":"181714.00","S4_2":"947167.00","S4_3":"396876.00","S5_1":"77346.00","S5_2":"","S5_3":"191091.00"},{"Metabolite":"Spermine","B1":"6630169.00","B2":"","B3":"","P1":"93180.00","P2":"","P3":"","R1":"12678130.00","R2":"4898424.00","R3":"9332441.00","S1_1":"4287934.00","S1_2":"19284568.00","S1_3":"10714288.00","S2_1":"14424811.00","S2_2":"5451527.00","S2_3":"7573581.00","S3_1":"4909150.00","S3_2":"4362733.00","S3_3":"234726.00","S4_1":"52228845.00","S4_2":"","S4_3":"52054395.00","S5_1":"","S5_2":"1316589.00","S5_3":"940501.00"},{"Metabolite":"Cortisone","B1":"474075.00","B2":"79467.00","B3":"7692851.00","P1":"376873.00","P2":"484295.00","P3":"","R1":"2276521.00","R2":"91655.00","R3":"7858487.00","S1_1":"98399.00","S1_2":"266221.00","S1_3":"974959.00","S2_1":"","S2_2":"","S2_3":"","S3_1":"3010807.00","S3_2":"312126.00","S3_3":"","S4_1":"","S4_2":"1621188.00","S4_3":"924745862.00","S5_1":"1078608.00","S5_2":"202721.00","S5_3":"262229.00"},{"Metabolite":"Sinapine","B1":"","B2":"","B3":"4495705.00","P1":"","P2":"52718.00","P3":"","R1":"","R2":"","R3":"710195.00","S1_1":"1730531.00","S1_2":"","S1_3":"","S2_1":"7878968.00","S2_2":"7679520.00","S2_3":"196070883.00","S3_1":"3731212.00","S3_2":"","S3_3":"4887229.00","S4_1":"","S4_2":"5549423.00","S4_3":"5519821.00","S5_1":"78630182.00","S5_2":"","S5_3":"5037036.00"},{"Metabolite":"Orotidine 5'-monophosphate","B1":"386612.00","B2":"105584.00","B3":"232576.00","P1":"","P2":"","P3":"135419.00","R1":"","R2":"98309.00","R3":"67042.00","S1_1":"92939.00","S1_2":"1769863.00","S1_3":"874274.00","S2_1":"","S2_2":"","S2_3":"189814.00","S3_1":"68876.00","S3_2":"796273.00","S3_3":"129382.00","S4_1":"285010.00","S4_2":"77852.00","S4_3":"474821.00","S5_1":"395704.00","S5_2":"132396.00","S5_3":"1278951.00"},{"Metabolite":"OCTANE","B1":"349638158.00","B2":"283438381.00","B3":"424440338.00","P1":"","P2":"","P3":"1608090.00","R1":"332855850.00","R2":"","R3":"296316192.00","S1_1":"","S1_2":"","S1_3":"","S2_1":"343142145.00","S2_2":"243937425.00","S2_3":"255719307.00","S3_1":"129472200.00","S3_2":"","S3_3":"180518009.00","S4_1":"580954527.00","S4_2":"","S4_3":"184608152.00","S5_1":"7028332.00","S5_2":"18460606.00","S5_3":"158978630.00"},{"Metabolite":"Lactic acid","B1":"1737648724.00","B2":"2032739786.00","B3":"2132780409.00","P1":"","P2":"","P3":"","R1":"967207838.00","R2":"1104106391.00","R3":"1262994545.00","S1_1":"8881970906.00","S1_2":"18937501731.00","S1_3":"11861860161.00","S2_1":"24876455721.00","S2_2":"25384056134.00","S2_3":"25763367296.00","S3_1":"18622783934.00","S3_2":"14089298543.00","S3_3":"22609205956.00","S4_1":"21207793840.00","S4_2":"21746908766.00","S4_3":"","S5_1":"13350100799.00","S5_2":"8722833697.00","S5_3":"20893723681.00"},{"Metabolite":"Salicin","B1":"117515190.00","B2":"75915895.00","B3":"88107109.00","P1":"","P2":"46792.00","P3":"","R1":"98546427.00","R2":"79494757.00","R3":"86065130.00","S1_1":"","S1_2":"19293525.00","S1_3":"","S2_1":"82300576.00","S2_2":"85982435.00","S2_3":"89471807.00","S3_1":"53436.00","S3_2":"","S3_3":"81165045.00","S4_1":"81797859.00","S4_2":"84157965.00","S4_3":"86138408.00","S5_1":"","S5_2":"","S5_3":"77193579.00"},{"Metabolite":"Tylosin","B1":"","B2":"4601688.00","B3":"54512966.00","P1":"","P2":"","P3":"102864.00","R1":"27630344.00","R2":"","R3":"28237365.00","S1_1":"8744763.00","S1_2":"21961449.00","S1_3":"","S2_1":"51044221.00","S2_2":"2818309.00","S2_3":"2991927.00","S3_1":"","S3_2":"1626958.00","S3_3":"7468088.00","S4_1":"29148623.00","S4_2":"1330923.00","S4_3":"29270055.00","S5_1":"5946640.00","S5_2":"787441.00","S5_3":"622288.00"},{"Metabolite":"Naproxen","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"15275006.00","S1_2":"37687151.00","S1_3":"20981893.00","S2_1":"70691509.00","S2_2":"71036937.00","S2_3":"68196605.00","S3_1":"36844440.00","S3_2":"26225788.00","S3_3":"52969326.00","S4_1":"54120419.00","S4_2":"55579429.00","S4_3":"","S5_1":"25669193.00","S5_2":"15472723.00","S5_3":"50503441.00"},{"Metabolite":"Ibuprofen","B1":"15370046.00","B2":"10951759.00","B3":"67982.00","P1":"109585.00","P2":"","P3":"1818594.00","R1":"2692241801.00","R2":"88661.00","R3":"","S1_1":"5523778.00","S1_2":"","S1_3":"32494102.00","S2_1":"","S2_2":"4569465.00","S2_3":"476376404.00","S3_1":"3125203.00","S3_2":"2781425.00","S3_3":"766399.00","S4_1":"6224548.00","S4_2":"107433255.00","S4_3":"","S5_1":"","S5_2":"37238485.00","S5_3":"5348184.00"},{"Metabolite":"Linoleic acid","B1":"1399825.00","B2":"","B3":"1783202.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"1060728.00","S1_2":"14536550.00","S1_3":"17206151.00","S2_1":"3512726.00","S2_2":"","S2_3":"27357280.00","S3_1":"","S3_2":"","S3_3":"","S4_1":"5144418.00","S4_2":"19440466.00","S4_3":"997492.00","S5_1":"25077103.00","S5_2":"14449090.00","S5_3":"927157.00"},{"Metabolite":"Nonanoic acid","B1":"412442003.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"717223699.00","R2":"498285285.00","R3":"577450032.00","S1_1":"562618224.00","S1_2":"1434323415.00","S1_3":"751990000.00","S2_1":"638783030.00","S2_2":"710457832.00","S2_3":"726534244.00","S3_1":"459546863.00","S3_2":"295171063.00","S3_3":"584177894.00","S4_1":"718164679.00","S4_2":"737061636.00","S4_3":"747193812.00","S5_1":"315030904.00","S5_2":"188896921.00","S5_3":"603854220.00"},{"Metabolite":"Phloridzin","B1":"","B2":"77496.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"107671.00","S1_1":"109817.00","S1_2":"790673.00","S1_3":"572765.00","S2_1":"","S2_2":"705316.00","S2_3":"371416.00","S3_1":"670003.00","S3_2":"103672.00","S3_3":"783909.00","S4_1":"842963.00","S4_2":"907516.00","S4_3":"","S5_1":"1565380.00","S5_2":"","S5_3":"697220.00"},{"Metabolite":"Phthalic acid","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"73963890.00","S1_2":"142331591.00","S1_3":"96217700.00","S2_1":"137033215.00","S2_2":"156270598.00","S2_3":"198528194.00","S3_1":"129220453.00","S3_2":"106885250.00","S3_3":"152138799.00","S4_1":"173765535.00","S4_2":"166183199.00","S4_3":"","S5_1":"84634823.00","S5_2":"95946874.00","S5_3":"153947739.00"},{"Metabolite":"Z-Gly-Pro","B1":"2713276.00","B2":"108769.00","B3":"","P1":"","P2":"","P3":"46461.00","R1":"5304108.00","R2":"1396912.00","R3":"2183834.00","S1_1":"5678899.00","S1_2":"1605270.00","S1_3":"","S2_1":"","S2_2":"2113790.00","S2_3":"","S3_1":"792385.00","S3_2":"786141.00","S3_3":"","S4_1":"51326.00","S4_2":"","S4_3":"1868499.00","S5_1":"166475.00","S5_2":"53574.00","S5_3":"3054637.00"},{"Metabolite":"Doxorubicin","B1":"","B2":"","B3":"5943849.00","P1":"","P2":"","P3":"3625189.00","R1":"","R2":"24918197.00","R3":"","S1_1":"10269207.00","S1_2":"","S1_3":"13870891.00","S2_1":"772661.00","S2_2":"4661322.00","S2_3":"4352274.00","S3_1":"1419984.00","S3_2":"14205737.00","S3_3":"9500555.00","S4_1":"1022357.00","S4_2":"","S4_3":"","S5_1":"14638502.00","S5_2":"9764953.00","S5_3":"2850148.00"},{"Metabolite":"Cilastatin","B1":"29997612.00","B2":"660906.00","B3":"21901594.00","P1":"","P2":"","P3":"","R1":"5556689.00","R2":"15923461.00","R3":"2431864.00","S1_1":"81320418.00","S1_2":"225740799.00","S1_3":"117493458.00","S2_1":"302657666.00","S2_2":"7441328.00","S2_3":"327098607.00","S3_1":"204671833.00","S3_2":"148655384.00","S3_3":"282155891.00","S4_1":"287350590.00","S4_2":"4382196.00","S4_3":"304156627.00","S5_1":"148416950.00","S5_2":"85513551.00","S5_3":"266320267.00"},{"Metabolite":"Diclofenac","B1":"14110777.00","B2":"855707.00","B3":"","P1":"","P2":"","P3":"","R1":"198714.00","R2":"3166164.00","R3":"102825.00","S1_1":"","S1_2":"2231832.00","S1_3":"6364556.00","S2_1":"277274.00","S2_2":"","S2_3":"223594.00","S3_1":"133964.00","S3_2":"","S3_3":"738875.00","S4_1":"95286.00","S4_2":"","S4_3":"138169.00","S5_1":"4334637.00","S5_2":"2363346.00","S5_3":""},{"Metabolite":"Pyroglutamic acid","B1":"696458872.00","B2":"510325747.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"2428218028.00","S1_2":"5665756346.00","S1_3":"3206049939.00","S2_1":"4766526398.00","S2_2":"3519998723.00","S2_3":"4234402032.00","S3_1":"4454585167.00","S3_2":"3323269798.00","S3_3":"5770521745.00","S4_1":"6073185825.00","S4_2":"339377586.00","S4_3":"6400006791.00","S5_1":"3491697742.00","S5_2":"2342180759.00","S5_3":"6064910478.00"},{"Metabolite":"Glycocholate","B1":"","B2":"128131.00","B3":"","P1":"55418.00","P2":"26514.00","P3":"57185.00","R1":"","R2":"112889.00","R3":"70608.00","S1_1":"82881.00","S1_2":"107943.00","S1_3":"2064047.00","S2_1":"5682860.00","S2_2":"945044.00","S2_3":"6333181.00","S3_1":"501135.00","S3_2":"47783.00","S3_3":"109669.00","S4_1":"208045.00","S4_2":"102189.00","S4_3":"115081.00","S5_1":"405900.00","S5_2":"13919605.00","S5_3":"248505.00"},{"Metabolite":"Norleucine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"3381831529.00","S1_3":"","S2_1":"","S2_2":"5318503421.00","S2_3":"5239609310.00","S3_1":"","S3_2":"","S3_3":"4320471681.00","S4_1":"4402272937.00","S4_2":"4489405480.00","S4_3":"4540779715.00","S5_1":"2314008828.00","S5_2":"1428393352.00","S5_3":"4112763958.00"},{"Metabolite":"Methotrexate","B1":"73173564.00","B2":"620879.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"7550013.00","S1_2":"13567070.00","S1_3":"3235661.00","S2_1":"38141293.00","S2_2":"42679531.00","S2_3":"46261054.00","S3_1":"424293.00","S3_2":"682393.00","S3_3":"","S4_1":"","S4_2":"5084181.00","S4_3":"34029259.00","S5_1":"","S5_2":"1097190.00","S5_3":"25138148.00"},{"Metabolite":"Blasticidin S","B1":"40136952.00","B2":"3108926.00","B3":"30587105.00","P1":"","P2":"","P3":"","R1":"15450246.00","R2":"3349210.00","R3":"3574039.00","S1_1":"1681342.00","S1_2":"8632079.00","S1_3":"3031900.00","S2_1":"11950107.00","S2_2":"6147556.00","S2_3":"8423281.00","S3_1":"3689394.00","S3_2":"1579574.00","S3_3":"5118644.00","S4_1":"12587207.00","S4_2":"5524526.00","S4_3":"5816184.00","S5_1":"16160113.00","S5_2":"491231.00","S5_3":"2547037.00"},{"Metabolite":"Allocryptopine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"1042345.00","R2":"414148.00","R3":"","S1_1":"14594344.00","S1_2":"74638129.00","S1_3":"","S2_1":"149241752.00","S2_2":"","S2_3":"137631800.00","S3_1":"","S3_2":"1859710.00","S3_3":"","S4_1":"105237973.00","S4_2":"107990718.00","S4_3":"106932425.00","S5_1":"1915163.00","S5_2":"11382490.00","S5_3":""},{"Metabolite":"Glycyrrhetinate","B1":"56593903.00","B2":"59156849.00","B3":"58770247.00","P1":"34570.00","P2":"178791.00","P3":"","R1":"118756187.00","R2":"99615639.00","R3":"115907007.00","S1_1":"21344102.00","S1_2":"30923282.00","S1_3":"4490583.00","S2_1":"46272872.00","S2_2":"37733244.00","S2_3":"50167213.00","S3_1":"7533977.00","S3_2":"36404064.00","S3_3":"31565209.00","S4_1":"406652537.00","S4_2":"36651718.00","S4_3":"40728185.00","S5_1":"25284945.00","S5_2":"27616125.00","S5_3":""},{"Metabolite":"Alpha-Tocopherol","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"","S1_3":"8362355.00","S2_1":"13748680.00","S2_2":"","S2_3":"19277175.00","S3_1":"29321457.00","S3_2":"18119502.00","S3_3":"11675966.00","S4_1":"45269709.00","S4_2":"","S4_3":"35843966.00","S5_1":"12143132.00","S5_2":"6998681.00","S5_3":"23581759.00"},{"Metabolite":"Ne-Acetyllysine","B1":"1111009.00","B2":"","B3":"2654680.00","P1":"","P2":"","P3":"","R1":"6357685.00","R2":"42132253.00","R3":"","S1_1":"2900533.00","S1_2":"5385342.00","S1_3":"","S2_1":"1008737.00","S2_2":"5643591.00","S2_3":"7739250.00","S3_1":"2378381.00","S3_2":"","S3_3":"2268705.00","S4_1":"758043.00","S4_2":"243125.00","S4_3":"837255.00","S5_1":"","S5_2":"","S5_3":"589049.00"},{"Metabolite":"Cytosine arabinoside","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"","S1_3":"","S2_1":"729845.00","S2_2":"2864343.00","S2_3":"3337984.00","S3_1":"1397144.00","S3_2":"347948.00","S3_3":"1913685.00","S4_1":"","S4_2":"2305728.00","S4_3":"1947623.00","S5_1":"979977.00","S5_2":"","S5_3":"2002925.00"},{"Metabolite":"S-Lactoylglutathione","B1":"","B2":"1117080.00","B3":"998293.00","P1":"44202.00","P2":"","P3":"","R1":"194977.00","R2":"2228297.00","R3":"130582.00","S1_1":"451419.00","S1_2":"2746968.00","S1_3":"75004.00","S2_1":"7604252.00","S2_2":"","S2_3":"3603785.00","S3_1":"1282998588.00","S3_2":"15051362.00","S3_3":"1262633.00","S4_1":"1437660.00","S4_2":"1070764.00","S4_3":"152166.00","S5_1":"799179.00","S5_2":"390005.00","S5_3":"1139007.00"},{"Metabolite":"Adenylosuccinate","B1":"96044.00","B2":"70152.00","B3":"453720.00","P1":"57917.00","P2":"38625.00","P3":"55526.00","R1":"106727.00","R2":"141362.00","R3":"7874750.00","S1_1":"605951.00","S1_2":"909367.00","S1_3":"1913345.00","S2_1":"176563046.00","S2_2":"172121.00","S2_3":"2986558.00","S3_1":"221417.00","S3_2":"3192324.00","S3_3":"2132993.00","S4_1":"33161686.00","S4_2":"176268.00","S4_3":"3523042.00","S5_1":"1219321.00","S5_2":"1673957.00","S5_3":"3733326.00"},{"Metabolite":"TRH","B1":"","B2":"1694958.00","B3":"1752399.00","P1":"","P2":"","P3":"","R1":"","R2":"2018720.00","R3":"709735.00","S1_1":"56755.00","S1_2":"1558575.00","S1_3":"1567042.00","S2_1":"9135243.00","S2_2":"293166.00","S2_3":"292966.00","S3_1":"107312271.00","S3_2":"239910.00","S3_3":"26496817.00","S4_1":"","S4_2":"","S4_3":"17653454.00","S5_1":"637079.00","S5_2":"500367.00","S5_3":"36987836.00"},{"Metabolite":"Thioinosinic acid","B1":"1566353.00","B2":"25573588.00","B3":"29867455.00","P1":"25903.00","P2":"","P3":"","R1":"","R2":"","R3":"32577905.00","S1_1":"110549.00","S1_2":"","S1_3":"","S2_1":"39525633.00","S2_2":"","S2_3":"41149388.00","S3_1":"24773600.00","S3_2":"17929352.00","S3_3":"211264.00","S4_1":"32741445.00","S4_2":"","S4_3":"","S5_1":"17259092.00","S5_2":"275577.00","S5_3":"28840368.00"},{"Metabolite":"15-HETE","B1":"","B2":"306438.00","B3":"80140.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"1265798.00","S1_1":"541758.00","S1_2":"","S1_3":"608543.00","S2_1":"4279012.00","S2_2":"4560190.00","S2_3":"18624383.00","S3_1":"8867873.00","S3_2":"","S3_3":"","S4_1":"9054820.00","S4_2":"1009256.00","S4_3":"1691230.00","S5_1":"5752151.00","S5_2":"","S5_3":"12631955.00"},{"Metabolite":"Novobiocin","B1":"311460.00","B2":"","B3":"28124548.00","P1":"41172.00","P2":"","P3":"","R1":"39756534.00","R2":"329197.00","R3":"107853.00","S1_1":"31744546.00","S1_2":"168764815.00","S1_3":"55946873.00","S2_1":"476496631.00","S2_2":"305794583.00","S2_3":"518625992.00","S3_1":"244283595.00","S3_2":"183099697.00","S3_3":"194940829.00","S4_1":"195332519.00","S4_2":"363833058.00","S4_3":"354417234.00","S5_1":"184298961.00","S5_2":"121370943.00","S5_3":"332398146.00"},{"Metabolite":"Protopine","B1":"11123957.00","B2":"1710834.00","B3":"","P1":"","P2":"","P3":"","R1":"16997537.00","R2":"8590788.00","R3":"16485931.00","S1_1":"","S1_2":"24744515.00","S1_3":"","S2_1":"96253665.00","S2_2":"60276826.00","S2_3":"79656249.00","S3_1":"49507684.00","S3_2":"7380340.00","S3_3":"116110999.00","S4_1":"161561505.00","S4_2":"169370249.00","S4_3":"169884365.00","S5_1":"33597331.00","S5_2":"7391368.00","S5_3":"30310437.00"},{"Metabolite":"Tetradecanoic acid","B1":"54213357.00","B2":"59943206.00","B3":"59290898.00","P1":"","P2":"","P3":"","R1":"67641588.00","R2":"57466412.00","R3":"66480586.00","S1_1":"77415107.00","S1_2":"184669946.00","S1_3":"109679585.00","S2_1":"317587117.00","S2_2":"318765631.00","S2_3":"325230030.00","S3_1":"114162085.00","S3_2":"102571838.00","S3_3":"150120987.00","S4_1":"173047631.00","S4_2":"191120176.00","S4_3":"172715892.00","S5_1":"100418072.00","S5_2":"72275304.00","S5_3":"139762577.00"},{"Metabolite":"Eicosanoic acid","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"65258464.00","S1_3":"","S2_1":"77517793.00","S2_2":"82692116.00","S2_3":"88533856.00","S3_1":"","S3_2":"51758916.00","S3_3":"92161462.00","S4_1":"90237594.00","S4_2":"91109803.00","S4_3":"92124569.00","S5_1":"41147703.00","S5_2":"24618390.00","S5_3":"70218330.00"},{"Metabolite":"Ampicillin","B1":"5089469.00","B2":"2750157.00","B3":"9333669.00","P1":"","P2":"","P3":"","R1":"247534.00","R2":"1323640.00","R3":"9080101.00","S1_1":"1220646.00","S1_2":"500909.00","S1_3":"2896374.00","S2_1":"2558051.00","S2_2":"18266530.00","S2_3":"5459281.00","S3_1":"83530047.00","S3_2":"","S3_3":"154550.00","S4_1":"2422267.00","S4_2":"2600044.00","S4_3":"52750.00","S5_1":"61030.00","S5_2":"5381304.00","S5_3":"2607760.00"},{"Metabolite":"Cimetidine","B1":"","B2":"53224.00","B3":"2634332.00","P1":"","P2":"","P3":"2269269.00","R1":"2426117.00","R2":"839948834.00","R3":"2047037.00","S1_1":"577734.00","S1_2":"1593194.00","S1_3":"1818287.00","S2_1":"2219541203.00","S2_2":"4391449.00","S2_3":"","S3_1":"39027199.00","S3_2":"","S3_3":"458219.00","S4_1":"57141.00","S4_2":"","S4_3":"358947.00","S5_1":"178536179.00","S5_2":"83156.00","S5_3":"23395691.00"},{"Metabolite":"Fluvastatin","B1":"","B2":"","B3":"14008199.00","P1":"","P2":"","P3":"","R1":"15849726.00","R2":"15713549.00","R3":"17570615.00","S1_1":"12072970.00","S1_2":"41341949.00","S1_3":"41619176.00","S2_1":"3451365.00","S2_2":"7692299.00","S2_3":"8282304.00","S3_1":"7291373.00","S3_2":"","S3_3":"3933979.00","S4_1":"8823450.00","S4_2":"9117834.00","S4_3":"4007599.00","S5_1":"1954761.00","S5_2":"","S5_3":""},{"Metabolite":"Furosemide","B1":"103860.00","B2":"61470.00","B3":"1537271.00","P1":"","P2":"","P3":"284448.00","R1":"14409229.00","R2":"926715.00","R3":"795783.00","S1_1":"","S1_2":"52256.00","S1_3":"2396430.00","S2_1":"113562.00","S2_2":"17352923.00","S2_3":"223449.00","S3_1":"","S3_2":"2772544.00","S3_3":"","S4_1":"","S4_2":"1057051.00","S4_3":"865534.00","S5_1":"344109.00","S5_2":"44764.00","S5_3":"68910.00"},{"Metabolite":"Terbutaline","B1":"30765677.00","B2":"9515001.00","B3":"12337989.00","P1":"1927895.00","P2":"4454062.00","P3":"9694754.00","R1":"2330487.00","R2":"5139086.00","R3":"1883246.00","S1_1":"22291981.00","S1_2":"14147455.00","S1_3":"26377182.00","S2_1":"10440840.00","S2_2":"13750576.00","S2_3":"18507393.00","S3_1":"15889018.00","S3_2":"14278708.00","S3_3":"17759708.00","S4_1":"11491916.00","S4_2":"5488882.00","S4_3":"14498063.00","S5_1":"18879567.00","S5_2":"18353091.00","S5_3":"14696461.00"},{"Metabolite":"Timolol","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"4990567.00","S1_1":"16913816.00","S1_2":"","S1_3":"54673.00","S2_1":"12279082.00","S2_2":"3195698.00","S2_3":"241747.00","S3_1":"","S3_2":"4085466.00","S3_3":"","S4_1":"","S4_2":"14720954.00","S4_3":"7733513.00","S5_1":"8051699.00","S5_2":"1034676.00","S5_3":"229222.00"},{"Metabolite":"Verapamil","B1":"","B2":"192491.00","B3":"","P1":"","P2":"","P3":"","R1":"458574.00","R2":"73877.00","R3":"1171426.00","S1_1":"741071.00","S1_2":"816594.00","S1_3":"","S2_1":"","S2_2":"288451.00","S2_3":"2855026.00","S3_1":"4965382.00","S3_2":"822883.00","S3_3":"11964346.00","S4_1":"2128891.00","S4_2":"","S4_3":"5231670.00","S5_1":"2142157.00","S5_2":"","S5_3":"1449375.00"},{"Metabolite":"Ritonavir","B1":"41624440.00","B2":"24096310.00","B3":"25614030.00","P1":"","P2":"","P3":"","R1":"38162365.00","R2":"2339925.00","R3":"20026139.00","S1_1":"4109983.00","S1_2":"17466084.00","S1_3":"4893705.00","S2_1":"3027775.00","S2_2":"25807232.00","S2_3":"124807.00","S3_1":"2216929.00","S3_2":"651901.00","S3_3":"12651734.00","S4_1":"847173.00","S4_2":"9171159.00","S4_3":"","S5_1":"2444386.00","S5_2":"","S5_3":"68619378.00"},{"Metabolite":"Nafcillin","B1":"8216654.00","B2":"666121.00","B3":"283190.00","P1":"52964.00","P2":"","P3":"","R1":"277767037.00","R2":"4086496.00","R3":"2276599.00","S1_1":"2161810.00","S1_2":"1621181.00","S1_3":"40970048.00","S2_1":"7319236.00","S2_2":"7625116.00","S2_3":"4228702.00","S3_1":"9833687.00","S3_2":"9210695.00","S3_3":"6520343.00","S4_1":"1122036.00","S4_2":"","S4_3":"","S5_1":"","S5_2":"604704.00","S5_3":"5739433.00"},{"Metabolite":"Sotalol","B1":"615071737.00","B2":"73761.00","B3":"","P1":"","P2":"65890.00","P3":"36471.00","R1":"64306398.00","R2":"128120.00","R3":"139638.00","S1_1":"2438079.00","S1_2":"766203828.00","S1_3":"398330785.00","S2_1":"1413332116.00","S2_2":"92741632.00","S2_3":"1381623334.00","S3_1":"675798774.00","S3_2":"476581186.00","S3_3":"944571633.00","S4_1":"969819783.00","S4_2":"994956887.00","S4_3":"990680818.00","S5_1":"480851626.00","S5_2":"19351511.00","S5_3":"881695137.00"},{"Metabolite":"Oxazepam","B1":"704194.00","B2":"","B3":"127289.00","P1":"34805.00","P2":"","P3":"","R1":"31170669.00","R2":"87724.00","R3":"","S1_1":"112593.00","S1_2":"96514634.00","S1_3":"","S2_1":"767179.00","S2_2":"1353080.00","S2_3":"3702093.00","S3_1":"","S3_2":"","S3_3":"760628.00","S4_1":"714815.00","S4_2":"","S4_3":"136351.00","S5_1":"","S5_2":"12700949.00","S5_3":"1306553.00"},{"Metabolite":"Prazosin","B1":"","B2":"","B3":"","P1":"41281.00","P2":"","P3":"67293.00","R1":"","R2":"","R3":"","S1_1":"1597508.00","S1_2":"47208.00","S1_3":"","S2_1":"3035577.00","S2_2":"3491251.00","S2_3":"3800411.00","S3_1":"176985.00","S3_2":"52369.00","S3_3":"2295420.00","S4_1":"2609780.00","S4_2":"3475767.00","S4_3":"2675291.00","S5_1":"58977.00","S5_2":"1146764.00","S5_3":"26543.00"},{"Metabolite":"Prednisolone","B1":"3150292.00","B2":"","B3":"10568812.00","P1":"","P2":"","P3":"","R1":"127565.00","R2":"","R3":"12207946.00","S1_1":"493295.00","S1_2":"","S1_3":"357621.00","S2_1":"381847.00","S2_2":"","S2_3":"749750.00","S3_1":"","S3_2":"1981901.00","S3_3":"","S4_1":"116412048.00","S4_2":"1750000.00","S4_3":"1596538.00","S5_1":"48748369.00","S5_2":"1922853.00","S5_3":"5484592.00"},{"Metabolite":"Procaine","B1":"1094086.00","B2":"1536414.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"354486.00","R3":"194837.00","S1_1":"547891.00","S1_2":"91069.00","S1_3":"249769.00","S2_1":"","S2_2":"3290046.00","S2_3":"393768.00","S3_1":"4165065.00","S3_2":"","S3_3":"2192179.00","S4_1":"1818688.00","S4_2":"","S4_3":"3754058.00","S5_1":"","S5_2":"229550.00","S5_3":""},{"Metabolite":"Penicillamine","B1":"6263884431.00","B2":"4452710785.00","B3":"5218204026.00","P1":"","P2":"","P3":"","R1":"5610604761.00","R2":"4298029389.00","R3":"5176498509.00","S1_1":"1668399078.00","S1_2":"3964886796.00","S1_3":"2179104035.00","S2_1":"4617688585.00","S2_2":"5012030166.00","S2_3":"5065433310.00","S3_1":"3973328255.00","S3_2":"2819185297.00","S3_3":"4789676657.00","S4_1":"4852002473.00","S4_2":"5842242257.00","S4_3":"5741886208.00","S5_1":"2800940024.00","S5_2":"1712651049.00","S5_3":"5011330492.00"},{"Metabolite":"Eprosartan","B1":"723146.00","B2":"118739.00","B3":"703678.00","P1":"","P2":"","P3":"","R1":"13045901.00","R2":"22226112.00","R3":"1803241.00","S1_1":"6486645.00","S1_2":"22327831.00","S1_3":"10566282.00","S2_1":"3161954.00","S2_2":"5426888.00","S2_3":"3707590.00","S3_1":"321613.00","S3_2":"1592941.00","S3_3":"352372.00","S4_1":"6193363.00","S4_2":"","S4_3":"4726729.00","S5_1":"2167306.00","S5_2":"1958705.00","S5_3":"2683863.00"},{"Metabolite":"Irbesartan","B1":"974343.00","B2":"341798.00","B3":"557403.00","P1":"","P2":"81463.00","P3":"","R1":"5467025.00","R2":"416447.00","R3":"2997360.00","S1_1":"132848.00","S1_2":"292370.00","S1_3":"135308.00","S2_1":"","S2_2":"603969.00","S2_3":"","S3_1":"","S3_2":"2811436.00","S3_3":"54509134.00","S4_1":"50739.00","S4_2":"1629054.00","S4_3":"","S5_1":"2852052.00","S5_2":"1034786.00","S5_3":"1382569.00"},{"Metabolite":"Malaoxon","B1":"","B2":"4533564.00","B3":"5825811.00","P1":"","P2":"","P3":"182800.00","R1":"4227741.00","R2":"","R3":"","S1_1":"4832541.00","S1_2":"","S1_3":"4918476.00","S2_1":"10430187.00","S2_2":"3365080.00","S2_3":"5126211.00","S3_1":"9877997.00","S3_2":"","S3_3":"20625339.00","S4_1":"2782715.00","S4_2":"21532468.00","S4_3":"19314367.00","S5_1":"9316959.00","S5_2":"3604099.00","S5_3":"5729215.00"},{"Metabolite":"Repaglinide","B1":"","B2":"1902259.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"88138.00","R3":"246843.00","S1_1":"2520079.00","S1_2":"3706765.00","S1_3":"326482.00","S2_1":"","S2_2":"","S2_3":"","S3_1":"436453.00","S3_2":"104682.00","S3_3":"1172295.00","S4_1":"6138954.00","S4_2":"","S4_3":"924818.00","S5_1":"4356709.00","S5_2":"57084.00","S5_3":""},{"Metabolite":"Pioglitazone","B1":"148030.00","B2":"","B3":"69720.00","P1":"","P2":"99503.00","P3":"","R1":"919020.00","R2":"","R3":"176634.00","S1_1":"113211.00","S1_2":"107988.00","S1_3":"1211729.00","S2_1":"2057879.00","S2_2":"4342846.00","S2_3":"56068.00","S3_1":"","S3_2":"851625.00","S3_3":"2456524.00","S4_1":"1826873.00","S4_2":"2239324.00","S4_3":"","S5_1":"3064603.00","S5_2":"942820.00","S5_3":""},{"Metabolite":"Perindopril","B1":"16866387.00","B2":"11727645.00","B3":"15210177.00","P1":"","P2":"","P3":"","R1":"14862075.00","R2":"11554835.00","R3":"14568867.00","S1_1":"","S1_2":"8668878.00","S1_3":"","S2_1":"60338929.00","S2_2":"1343112.00","S2_3":"110744647.00","S3_1":"307791.00","S3_2":"","S3_3":"6583468.00","S4_1":"122124072.00","S4_2":"973381.00","S4_3":"1361490.00","S5_1":"","S5_2":"648505.00","S5_3":"90213243.00"},{"Metabolite":"Olopatadine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"3209729.00","R3":"","S1_1":"26107131.00","S1_2":"49160168.00","S1_3":"23998935.00","S2_1":"","S2_2":"69325294.00","S2_3":"64875628.00","S3_1":"88814193.00","S3_2":"60827221.00","S3_3":"","S4_1":"2009383.00","S4_2":"","S4_3":"64125899.00","S5_1":"28106643.00","S5_2":"","S5_3":""},{"Metabolite":"Dibucaine","B1":"","B2":"","B3":"7841338.00","P1":"","P2":"63829.00","P3":"","R1":"518686.00","R2":"122204.00","R3":"114453.00","S1_1":"61142.00","S1_2":"169630.00","S1_3":"82048.00","S2_1":"80284.00","S2_2":"378308.00","S2_3":"37994.00","S3_1":"","S3_2":"41353.00","S3_3":"2163485.00","S4_1":"60381.00","S4_2":"67507.00","S4_3":"","S5_1":"74883.00","S5_2":"","S5_3":""},{"Metabolite":"Alfentanil","B1":"88857.00","B2":"46148.00","B3":"251578.00","P1":"","P2":"","P3":"","R1":"249033.00","R2":"85242.00","R3":"145028.00","S1_1":"224399.00","S1_2":"357361.00","S1_3":"127285.00","S2_1":"1200175.00","S2_2":"1064687.00","S2_3":"1055776.00","S3_1":"105219.00","S3_2":"135473.00","S3_3":"233954.00","S4_1":"875165.00","S4_2":"811599.00","S4_3":"638587.00","S5_1":"48360.00","S5_2":"56998.00","S5_3":"69191.00"},{"Metabolite":"Hexadecenoic acid","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"10880064.00","S1_1":"22981011.00","S1_2":"","S1_3":"36613047.00","S2_1":"","S2_2":"96979150.00","S2_3":"","S3_1":"","S3_2":"34097841.00","S3_3":"53678349.00","S4_1":"55315954.00","S4_2":"53159799.00","S4_3":"65014871.00","S5_1":"42245816.00","S5_2":"19846121.00","S5_3":""},{"Metabolite":"4-Methoxy-3-indolylmethyl glucosinolate","B1":"570349.00","B2":"247004.00","B3":"119195.00","P1":"87664.00","P2":"227190.00","P3":"53644.00","R1":"117019.00","R2":"354379.00","R3":"157745.00","S1_1":"4749862.00","S1_2":"376513.00","S1_3":"328916.00","S2_1":"116718.00","S2_2":"93364.00","S2_3":"709364.00","S3_1":"66352.00","S3_2":"116797.00","S3_3":"109788.00","S4_1":"588594.00","S4_2":"259236.00","S4_3":"221680.00","S5_1":"309176.00","S5_2":"211833.00","S5_3":"479651.00"},{"Metabolite":"Esculin","B1":"","B2":"","B3":"","P1":"","P2":"457853.00","P3":"","R1":"1554850556.00","R2":"1991310.00","R3":"12035351.00","S1_1":"","S1_2":"83883.00","S1_3":"11418329.00","S2_1":"","S2_2":"31486376.00","S2_3":"83076.00","S3_1":"","S3_2":"11265643.00","S3_3":"","S4_1":"563186.00","S4_2":"954005.00","S4_3":"22307906.00","S5_1":"5295252.00","S5_2":"8576348.00","S5_3":"626419.00"},{"Metabolite":"Puerarin","B1":"","B2":"","B3":"","P1":"","P2":"278331.00","P3":"","R1":"","R2":"","R3":"","S1_1":"1383730.00","S1_2":"","S1_3":"","S2_1":"4957361.00","S2_2":"5173362.00","S2_3":"5094403.00","S3_1":"1564091.00","S3_2":"1513550.00","S3_3":"3296720.00","S4_1":"3153913.00","S4_2":"3178836.00","S4_3":"3113175.00","S5_1":"","S5_2":"1171137.00","S5_3":"2623589.00"},{"Metabolite":"Trifolirhizin","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"747903.00","R3":"","S1_1":"1463205.00","S1_2":"3271447.00","S1_3":"","S2_1":"3847003.00","S2_2":"12464659.00","S2_3":"4229058.00","S3_1":"2126012.00","S3_2":"","S3_3":"2414541.00","S4_1":"3297771.00","S4_2":"3095869.00","S4_3":"","S5_1":"","S5_2":"2423085.00","S5_3":""},{"Metabolite":"Nicosulfuron","B1":"795845.00","B2":"345094.00","B3":"1082428.00","P1":"","P2":"","P3":"","R1":"","R2":"576109.00","R3":"441398.00","S1_1":"","S1_2":"5663703.00","S1_3":"777414.00","S2_1":"1880343.00","S2_2":"4539978.00","S2_3":"","S3_1":"","S3_2":"","S3_3":"1226501.00","S4_1":"5291167.00","S4_2":"27580361.00","S4_3":"1610874.00","S5_1":"","S5_2":"469827.00","S5_3":"1321839.00"},{"Metabolite":"Rimsulfuron","B1":"","B2":"1172695.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"189420.00","R3":"72289.00","S1_1":"1341853.00","S1_2":"1509526.00","S1_3":"","S2_1":"2009924.00","S2_2":"3875109.00","S2_3":"","S3_1":"1393505.00","S3_2":"4341441.00","S3_3":"1798689.00","S4_1":"1222498.00","S4_2":"14374871.00","S4_3":"2076876.00","S5_1":"796015.00","S5_2":"256247.00","S5_3":"2229384.00"},{"Metabolite":"Thifensulfuron-methyl","B1":"492913.00","B2":"62592.00","B3":"965133.00","P1":"31677.00","P2":"35673.00","P3":"","R1":"3183633.00","R2":"","R3":"1389480.00","S1_1":"1981962.00","S1_2":"8106314.00","S1_3":"2576934.00","S2_1":"","S2_2":"66138.00","S2_3":"1280621.00","S3_1":"2796157.00","S3_2":"266850.00","S3_3":"1568511.00","S4_1":"436171.00","S4_2":"863902.00","S4_3":"69829.00","S5_1":"7749874.00","S5_2":"132025.00","S5_3":"4100171.00"},{"Metabolite":"Pirimicarb","B1":"","B2":"","B3":"2738807.00","P1":"","P2":"","P3":"","R1":"3167825.00","R2":"72698.00","R3":"637657.00","S1_1":"65360.00","S1_2":"","S1_3":"","S2_1":"","S2_2":"2107660.00","S2_3":"61296.00","S3_1":"","S3_2":"382299.00","S3_3":"","S4_1":"1831354.00","S4_2":"5985260.00","S4_3":"6304251.00","S5_1":"1448834.00","S5_2":"109088.00","S5_3":"5470345.00"},{"Metabolite":"N-METHYL-2-PYRROLIDONE","B1":"266476379.00","B2":"857982.00","B3":"471277.00","P1":"","P2":"","P3":"","R1":"7795873.00","R2":"8354116.00","R3":"","S1_1":"54860101.00","S1_2":"26739401.00","S1_3":"74369309.00","S2_1":"42724733.00","S2_2":"44544958.00","S2_3":"213516513.00","S3_1":"24503085.00","S3_2":"15396034.00","S3_3":"32015630.00","S4_1":"24541175.00","S4_2":"25943491.00","S4_3":"26414557.00","S5_1":"15668908.00","S5_2":"15216802.00","S5_3":"458635808.00"},{"Metabolite":"Sulfentrazon","B1":"","B2":"93233.00","B3":"","P1":"","P2":"","P3":"59595.00","R1":"","R2":"","R3":"92189.00","S1_1":"387930.00","S1_2":"417338.00","S1_3":"87048.00","S2_1":"","S2_2":"117336.00","S2_3":"","S3_1":"76499.00","S3_2":"613457.00","S3_3":"2125092.00","S4_1":"202182.00","S4_2":"58118.00","S4_3":"148001.00","S5_1":"","S5_2":"303643.00","S5_3":"103611.00"},{"Metabolite":"(19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate","B1":"568313.00","B2":"109696.00","B3":"732336.00","P1":"70841.00","P2":"140725.00","P3":"","R1":"909258.00","R2":"622633.00","R3":"207338.00","S1_1":"378959.00","S1_2":"437113.00","S1_3":"25216085.00","S2_1":"93266.00","S2_2":"294330.00","S2_3":"2467176.00","S3_1":"803411.00","S3_2":"70113.00","S3_3":"1872712.00","S4_1":"378707.00","S4_2":"392459.00","S4_3":"1732242.00","S5_1":"151133.00","S5_2":"205861.00","S5_3":"359108.00"},{"Metabolite":"Sucralose","B1":"935657.00","B2":"","B3":"","P1":"596859.00","P2":"40331.00","P3":"","R1":"","R2":"2034766.00","R3":"1080767.00","S1_1":"557781.00","S1_2":"79041.00","S1_3":"100294.00","S2_1":"768443.00","S2_2":"27563585.00","S2_3":"1399702.00","S3_1":"79567.00","S3_2":"","S3_3":"128934.00","S4_1":"","S4_2":"231059.00","S4_3":"","S5_1":"249331.00","S5_2":"","S5_3":""},{"Metabolite":"Capecitabine","B1":"2299144.00","B2":"","B3":"1577592.00","P1":"25118.00","P2":"","P3":"30414.00","R1":"1352611.00","R2":"20042603.00","R3":"1509283.00","S1_1":"3440972.00","S1_2":"5522478.00","S1_3":"4441220.00","S2_1":"3401638.00","S2_2":"324231297.00","S2_3":"7847931.00","S3_1":"20581630.00","S3_2":"9063155.00","S3_3":"17936663.00","S4_1":"4006317.00","S4_2":"2821619.00","S4_3":"3980824.00","S5_1":"4835459.00","S5_2":"7590073.00","S5_3":"1335349.00"},{"Metabolite":"Piperacillin","B1":"12076625.00","B2":"10423132.00","B3":"10676948.00","P1":"","P2":"","P3":"","R1":"8372854.00","R2":"","R3":"28159434.00","S1_1":"8047925.00","S1_2":"2874237.00","S1_3":"9633340.00","S2_1":"306459.00","S2_2":"17148743.00","S2_3":"35691055.00","S3_1":"12355136.00","S3_2":"3726352.00","S3_3":"12045442.00","S4_1":"4175393.00","S4_2":"12102141.00","S4_3":"12103465.00","S5_1":"6168695.00","S5_2":"7734413.00","S5_3":"4146287.00"},{"Metabolite":"4-tert-Octylphenol","B1":"163615969.00","B2":"132910086.00","B3":"184675154.00","P1":"","P2":"423424.00","P3":"","R1":"34516538.00","R2":"14525333.00","R3":"15945406.00","S1_1":"85641263.00","S1_2":"234084978.00","S1_3":"121139743.00","S2_1":"310842521.00","S2_2":"320847454.00","S2_3":"333597666.00","S3_1":"208472690.00","S3_2":"136592025.00","S3_3":"226038286.00","S4_1":"266955094.00","S4_2":"307899864.00","S4_3":"307693644.00","S5_1":"167038662.00","S5_2":"102595366.00","S5_3":"256219541.00"},{"Metabolite":"Diazinon","B1":"","B2":"2044074.00","B3":"14659781.00","P1":"60160.00","P2":"","P3":"","R1":"1281190.00","R2":"","R3":"","S1_1":"8087076.00","S1_2":"9202534.00","S1_3":"","S2_1":"25692080.00","S2_2":"28223393.00","S2_3":"30234952.00","S3_1":"","S3_2":"13536704.00","S3_3":"24082104.00","S4_1":"23269436.00","S4_2":"217341.00","S4_3":"9567045430.00","S5_1":"13199533.00","S5_2":"","S5_3":"21875662.00"},{"Metabolite":"ALPHA-METHYLSTYRENE","B1":"","B2":"","B3":"","P1":"","P2":"29506.00","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"2483560.00","S1_3":"","S2_1":"5549062.00","S2_2":"10968940.00","S2_3":"6243830.00","S3_1":"","S3_2":"","S3_3":"5531730.00","S4_1":"5224755.00","S4_2":"3146157.00","S4_3":"3230224.00","S5_1":"1829113.00","S5_2":"990435.00","S5_3":"3024240.00"},{"Metabolite":"DICYCLOHEXYLAMINE","B1":"12123267.00","B2":"10075296.00","B3":"10805021.00","P1":"","P2":"","P3":"","R1":"196795.00","R2":"403699.00","R3":"","S1_1":"15054355.00","S1_2":"29375121.00","S1_3":"19092865.00","S2_1":"19201133.00","S2_2":"22835650.00","S2_3":"30391031.00","S3_1":"18583304.00","S3_2":"15696187.00","S3_3":"15427510.00","S4_1":"18999552.00","S4_2":"17993468.00","S4_3":"18829795.00","S5_1":"21031247.00","S5_2":"6578047.00","S5_3":"21771967.00"},{"Metabolite":"12-HETE","B1":"1514889.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"1658677.00","R2":"4458019.00","R3":"1970415.00","S1_1":"","S1_2":"34617420.00","S1_3":"20468260.00","S2_1":"74979975.00","S2_2":"77767962.00","S2_3":"80144723.00","S3_1":"18199207.00","S3_2":"","S3_3":"","S4_1":"35875778.00","S4_2":"38118274.00","S4_3":"2178991169.00","S5_1":"","S5_2":"14183122.00","S5_3":""},{"Metabolite":"1-Naphthylamine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"171684.00","R1":"60585778.00","R2":"","R3":"4755764.00","S1_1":"9043188.00","S1_2":"26954310.00","S1_3":"7635382.00","S2_1":"144080430.00","S2_2":"42174720.00","S2_3":"46300031.00","S3_1":"30015577.00","S3_2":"17077074.00","S3_3":"36622603.00","S4_1":"3696392.00","S4_2":"33743190.00","S4_3":"33368799.00","S5_1":"5904734.00","S5_2":"8205341.00","S5_3":"101488573.00"},{"Metabolite":"Nonadecanoic acid","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"91243361.00","S1_3":"","S2_1":"124881768.00","S2_2":"129294925.00","S2_3":"134289001.00","S3_1":"81467721.00","S3_2":"52780897.00","S3_3":"","S4_1":"104903124.00","S4_2":"106276436.00","S4_3":"107271821.00","S5_1":"60465957.00","S5_2":"","S5_3":"107373609.00"},{"Metabolite":"Norlidocaine","B1":"2392826.00","B2":"5062981.00","B3":"5975291.00","P1":"","P2":"","P3":"","R1":"505286.00","R2":"14376835.00","R3":"16801593.00","S1_1":"7100258.00","S1_2":"19357959.00","S1_3":"12438075.00","S2_1":"2006003.00","S2_2":"2820460.00","S2_3":"","S3_1":"","S3_2":"","S3_3":"1438012.00","S4_1":"722181.00","S4_2":"","S4_3":"","S5_1":"710309.00","S5_2":"417827.00","S5_3":"407010.00"},{"Metabolite":"Threitol","B1":"188980934.00","B2":"138229827.00","B3":"173566147.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"75211345.00","S1_2":"","S1_3":"96941700.00","S2_1":"221071229.00","S2_2":"244445521.00","S2_3":"257167403.00","S3_1":"192207347.00","S3_2":"147867220.00","S3_3":"256942024.00","S4_1":"236014140.00","S4_2":"243972324.00","S4_3":"248988186.00","S5_1":"102532243.00","S5_2":"80203015.00","S5_3":"197061965.00"},{"Metabolite":"Liquiritin","B1":"155451.00","B2":"228918.00","B3":"1116642.00","P1":"34781.00","P2":"","P3":"151967.00","R1":"176579.00","R2":"2201787.00","R3":"1273320.00","S1_1":"5563620.00","S1_2":"13919191.00","S1_3":"102556.00","S2_1":"70084.00","S2_2":"535921.00","S2_3":"114524.00","S3_1":"927289.00","S3_2":"1794269.00","S3_3":"144663.00","S4_1":"497925.00","S4_2":"15993879.00","S4_3":"7484247.00","S5_1":"8859634.00","S5_2":"407370.00","S5_3":"14089135.00"},{"Metabolite":"Benthiavalicarb-isopropyl","B1":"13711649.00","B2":"55354.00","B3":"3319634075.00","P1":"","P2":"","P3":"","R1":"9874678.00","R2":"21587704.00","R3":"7661079.00","S1_1":"213997916.00","S1_2":"3071696.00","S1_3":"156089.00","S2_1":"","S2_2":"1886382288.00","S2_3":"11090853080.00","S3_1":"11289648.00","S3_2":"67724038.00","S3_3":"701916.00","S4_1":"98675.00","S4_2":"","S4_3":"8951422.00","S5_1":"","S5_2":"","S5_3":"244531.00"},{"Metabolite":"Tebufenozide","B1":"","B2":"","B3":"1170001.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"14947975.00","S1_1":"18809942.00","S1_2":"19487300.00","S1_3":"49837138.00","S2_1":"22926674.00","S2_2":"26015868.00","S2_3":"","S3_1":"","S3_2":"","S3_3":"25783986.00","S4_1":"","S4_2":"148495.00","S4_3":"","S5_1":"507804.00","S5_2":"58300.00","S5_3":"23711985.00"},{"Metabolite":"Prometryn","B1":"2530827.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"2460583.00","R2":"864823.00","R3":"3795203.00","S1_1":"5189574.00","S1_2":"","S1_3":"","S2_1":"","S2_2":"13794943.00","S2_3":"5771011.00","S3_1":"4602787.00","S3_2":"12906625.00","S3_3":"7858991.00","S4_1":"7329718.00","S4_2":"","S4_3":"7731534.00","S5_1":"4504723.00","S5_2":"1352290.00","S5_3":"7079026.00"},{"Metabolite":"Trifloxystrobin","B1":"","B2":"316908.00","B3":"1374101.00","P1":"","P2":"","P3":"","R1":"","R2":"196236.00","R3":"","S1_1":"3070436.00","S1_2":"4529983.00","S1_3":"3963635.00","S2_1":"7356764.00","S2_2":"8896747.00","S2_3":"7318203.00","S3_1":"5401726.00","S3_2":"3215828.00","S3_3":"8232124.00","S4_1":"7272940.00","S4_2":"9916779.00","S4_3":"7407655.00","S5_1":"4306559.00","S5_2":"5925608.00","S5_3":"9732596.00"},{"Metabolite":"Triflumuron","B1":"1077311.00","B2":"188397654.00","B3":"3400055.00","P1":"","P2":"","P3":"","R1":"128264.00","R2":"699241888.00","R3":"1653372.00","S1_1":"86970.00","S1_2":"438506.00","S1_3":"143483.00","S2_1":"92033317.00","S2_2":"62022695.00","S2_3":"8811242.00","S3_1":"1275921.00","S3_2":"14645110.00","S3_3":"","S4_1":"173836.00","S4_2":"","S4_3":"1473065.00","S5_1":"","S5_2":"536281.00","S5_3":"25336486.00"},{"Metabolite":"Methiocarb","B1":"149092905.00","B2":"113529238.00","B3":"137627160.00","P1":"","P2":"","P3":"","R1":"66505047.00","R2":"60599601.00","R3":"66389113.00","S1_1":"45121009.00","S1_2":"111506613.00","S1_3":"","S2_1":"144269546.00","S2_2":"156351012.00","S2_3":"167576160.00","S3_1":"135348413.00","S3_2":"94524793.00","S3_3":"162914519.00","S4_1":"180553013.00","S4_2":"188063041.00","S4_3":"191023957.00","S5_1":"80931824.00","S5_2":"48850012.00","S5_3":"137767060.00"},{"Metabolite":"Dimefuron","B1":"856195.00","B2":"2852468.00","B3":"105917.00","P1":"39738.00","P2":"71139.00","P3":"","R1":"552947.00","R2":"63931.00","R3":"5376764.00","S1_1":"168716.00","S1_2":"2690465.00","S1_3":"117587.00","S2_1":"","S2_2":"69275.00","S2_3":"63043.00","S3_1":"","S3_2":"913494.00","S3_3":"14024453.00","S4_1":"1512185.00","S4_2":"57971.00","S4_3":"93478.00","S5_1":"700873.00","S5_2":"2321031.00","S5_3":"1742025.00"},{"Metabolite":"Pyridate","B1":"185068456.00","B2":"126826277.00","B3":"153498224.00","P1":"65653.00","P2":"","P3":"30261.00","R1":"202411934.00","R2":"158128784.00","R3":"179196382.00","S1_1":"31784686.00","S1_2":"498047706.00","S1_3":"17334022.00","S2_1":"98283902.00","S2_2":"106686252.00","S2_3":"794669577.00","S3_1":"35173292.00","S3_2":"32136983.00","S3_3":"99119961.00","S4_1":"213970194.00","S4_2":"124036944.00","S4_3":"98727607.00","S5_1":"24539588.00","S5_2":"33571727.00","S5_3":"35586523.00"},{"Metabolite":"Terbutylazine","B1":"2360950.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"1091447.00","S1_1":"6833585.00","S1_2":"95435855.00","S1_3":"50461660.00","S2_1":"189343734.00","S2_2":"186813616.00","S2_3":"181429939.00","S3_1":"86693598.00","S3_2":"64359740.00","S3_3":"117621702.00","S4_1":"117431527.00","S4_2":"2094804.00","S4_3":"124737833.00","S5_1":"2535050.00","S5_2":"","S5_3":"101550666.00"},{"Metabolite":"7-Methylguanosine","B1":"","B2":"786549.00","B3":"191262.00","P1":"","P2":"","P3":"50175.00","R1":"","R2":"70646.00","R3":"","S1_1":"122234.00","S1_2":"83088.00","S1_3":"244145.00","S2_1":"","S2_2":"","S2_3":"106228.00","S3_1":"","S3_2":"1102130.00","S3_3":"111094.00","S4_1":"44982.00","S4_2":"119219.00","S4_3":"74017.00","S5_1":"397613.00","S5_2":"","S5_3":"633099.00"},{"Metabolite":"Droperidol","B1":"67936.00","B2":"","B3":"","P1":"","P2":"","P3":"22194.00","R1":"397397.00","R2":"192486.00","R3":"92256.00","S1_1":"2308284.00","S1_2":"","S1_3":"84896.00","S2_1":"","S2_2":"","S2_3":"33384.00","S3_1":"582325.00","S3_2":"66231.00","S3_3":"6573100.00","S4_1":"13028797.00","S4_2":"","S4_3":"8961973.00","S5_1":"324983.00","S5_2":"2624583.00","S5_3":""},{"Metabolite":"Indapamide","B1":"129859455.00","B2":"260171087.00","B3":"343170048.00","P1":"517216.00","P2":"43533.00","P3":"","R1":"42279972.00","R2":"4208001.00","R3":"","S1_1":"109668188.00","S1_2":"347015304.00","S1_3":"169934460.00","S2_1":"336217181.00","S2_2":"397293747.00","S2_3":"434216142.00","S3_1":"301401724.00","S3_2":"176633713.00","S3_3":"368498051.00","S4_1":"310834487.00","S4_2":"422194120.00","S4_3":"428157568.00","S5_1":"202939055.00","S5_2":"97564180.00","S5_3":"371042427.00"},{"Metabolite":"Ranitidine","B1":"96083220.00","B2":"3231605.00","B3":"2546886.00","P1":"31056.00","P2":"","P3":"","R1":"34831944.00","R2":"1393870.00","R3":"5565833.00","S1_1":"8257204.00","S1_2":"2556151.00","S1_3":"1994244.00","S2_1":"17261220.00","S2_2":"","S2_3":"61701746.00","S3_1":"1889814.00","S3_2":"1183639.00","S3_3":"284002.00","S4_1":"14856244.00","S4_2":"2044150.00","S4_3":"1749132.00","S5_1":"5188462.00","S5_2":"6187686.00","S5_3":"9916615.00"},{"Metabolite":"Risperidone","B1":"49174.00","B2":"13988054.00","B3":"71933.00","P1":"","P2":"","P3":"","R1":"1269468.00","R2":"5823321.00","R3":"14326133.00","S1_1":"7287910.00","S1_2":"26772813.00","S1_3":"8175244.00","S2_1":"50424139.00","S2_2":"50519886.00","S2_3":"53975338.00","S3_1":"","S3_2":"1713679.00","S3_3":"3587729.00","S4_1":"38422448.00","S4_2":"379287.00","S4_3":"38632755.00","S5_1":"","S5_2":"28534023.00","S5_3":""},{"Metabolite":"Carbachol","B1":"4506755.00","B2":"1376068.00","B3":"4701406.00","P1":"","P2":"","P3":"","R1":"4290776.00","R2":"7710505.00","R3":"4564640.00","S1_1":"","S1_2":"3812017.00","S1_3":"501298.00","S2_1":"19446378.00","S2_2":"2431397.00","S2_3":"2529070.00","S3_1":"1849848.00","S3_2":"1022298.00","S3_3":"2130462.00","S4_1":"6257840.00","S4_2":"6709139.00","S4_3":"2529284.00","S5_1":"1032767.00","S5_2":"","S5_3":""},{"Metabolite":"Sulpiride","B1":"931866.00","B2":"361682.00","B3":"648137.00","P1":"","P2":"","P3":"","R1":"5266121.00","R2":"4573030.00","R3":"989099.00","S1_1":"1724076.00","S1_2":"32821202.00","S1_3":"","S2_1":"74759381.00","S2_2":"70678441.00","S2_3":"2308897.00","S3_1":"5663653.00","S3_2":"27899140.00","S3_3":"7400185.00","S4_1":"18532589.00","S4_2":"22870031.00","S4_3":"","S5_1":"","S5_2":"3233530.00","S5_3":"7873671.00"},{"Metabolite":"Bezafibrate","B1":"993730.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"415553.00","R3":"","S1_1":"938298.00","S1_2":"","S1_3":"1638369.00","S2_1":"2865796.00","S2_2":"3597910.00","S2_3":"13172780.00","S3_1":"","S3_2":"4127066.00","S3_3":"371116872.00","S4_1":"3358594.00","S4_2":"","S4_3":"3397486.00","S5_1":"4710066.00","S5_2":"2930039.00","S5_3":"278783231.00"},{"Metabolite":"Zopiclone","B1":"5983176.00","B2":"4332948.00","B3":"5579068.00","P1":"","P2":"","P3":"","R1":"432786.00","R2":"3425412.00","R3":"4331562.00","S1_1":"7677160.00","S1_2":"22194856.00","S1_3":"11322117.00","S2_1":"1175711.00","S2_2":"776771.00","S2_3":"","S3_1":"","S3_2":"13340854.00","S3_3":"12555435.00","S4_1":"2441697.00","S4_2":"2103355.00","S4_3":"14444662.00","S5_1":"13310071.00","S5_2":"4555402.00","S5_3":"21919294.00"},{"Metabolite":"Aliskiren","B1":"","B2":"","B3":"","P1":"","P2":"35971.00","P3":"","R1":"254611.00","R2":"","R3":"686053.00","S1_1":"125071.00","S1_2":"574745.00","S1_3":"103523.00","S2_1":"11646768.00","S2_2":"","S2_3":"577260.00","S3_1":"534569.00","S3_2":"202040.00","S3_3":"","S4_1":"","S4_2":"","S4_3":"","S5_1":"222064.00","S5_2":"631059.00","S5_3":"818516.00"},{"Metabolite":"Decanedioic acid, dibutyl ester","B1":"481154142.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"248590883.00","S1_2":"671262779.00","S1_3":"336576358.00","S2_1":"1032619881.00","S2_2":"1057667309.00","S2_3":"1050960650.00","S3_1":"707234259.00","S3_2":"479950498.00","S3_3":"884066145.00","S4_1":"858589273.00","S4_2":"874637213.00","S4_3":"868501776.00","S5_1":"530415398.00","S5_2":"298936061.00","S5_3":"928614618.00"},{"Metabolite":"Alfuzosin","B1":"","B2":"2158244.00","B3":"","P1":"79418.00","P2":"62008.00","P3":"38629.00","R1":"4724167.00","R2":"2489773.00","R3":"3088187.00","S1_1":"","S1_2":"88769.00","S1_3":"673869.00","S2_1":"","S2_2":"","S2_3":"68526.00","S3_1":"130488.00","S3_2":"81477.00","S3_3":"","S4_1":"41060.00","S4_2":"4048045.00","S4_3":"259676.00","S5_1":"92423.00","S5_2":"78718.00","S5_3":"63308.00"},{"Metabolite":"Metergoline phenylmethyl ester","B1":"225542.00","B2":"328693.00","B3":"","P1":"","P2":"","P3":"47234.00","R1":"148087.00","R2":"461995.00","R3":"97398.00","S1_1":"271635.00","S1_2":"110298.00","S1_3":"244031.00","S2_1":"","S2_2":"2296486.00","S2_3":"","S3_1":"260071.00","S3_2":"","S3_3":"657502.00","S4_1":"342071.00","S4_2":"929637.00","S4_3":"506803.00","S5_1":"791150.00","S5_2":"927839.00","S5_3":"305194.00"},{"Metabolite":"Amisulpride","B1":"5947932.00","B2":"11591693.00","B3":"971978.00","P1":"","P2":"","P3":"","R1":"13689785.00","R2":"5335793.00","R3":"23816945.00","S1_1":"","S1_2":"","S1_3":"","S2_1":"3831476.00","S2_2":"8929187.00","S2_3":"6640863.00","S3_1":"51206.00","S3_2":"1825010.00","S3_3":"","S4_1":"","S4_2":"199894.00","S4_3":"4239626.00","S5_1":"12891177.00","S5_2":"424262.00","S5_3":"9845025.00"},{"Metabolite":"Atazanavir","B1":"22400416.00","B2":"54186472.00","B3":"20305785.00","P1":"42815.00","P2":"","P3":"","R1":"71130461.00","R2":"2139346.00","R3":"23163296.00","S1_1":"3080081.00","S1_2":"3143631.00","S1_3":"2726501.00","S2_1":"199624296.00","S2_2":"79893083.00","S2_3":"75312442.00","S3_1":"283720057.00","S3_2":"167647.00","S3_3":"5548496.00","S4_1":"56334650.00","S4_2":"2483770.00","S4_3":"16748812.00","S5_1":"1592217.00","S5_2":"355917.00","S5_3":"48306566.00"},{"Metabolite":"Lisinopril","B1":"","B2":"","B3":"","P1":"29059.00","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"1872431.00","S1_2":"4401721.00","S1_3":"2698894.00","S2_1":"","S2_2":"2767839.00","S2_3":"3054365.00","S3_1":"","S3_2":"1071878.00","S3_3":"10558383.00","S4_1":"","S4_2":"10862956.00","S4_3":"74221339.00","S5_1":"4608679.00","S5_2":"","S5_3":""},{"Metabolite":"Thiamine","B1":"9221423.00","B2":"779172.00","B3":"1468538.00","P1":"","P2":"","P3":"","R1":"","R2":"356669.00","R3":"847361.00","S1_1":"16393231.00","S1_2":"3457739.00","S1_3":"","S2_1":"4688170.00","S2_2":"2009253.00","S2_3":"4349838.00","S3_1":"9646153.00","S3_2":"2553613.00","S3_3":"","S4_1":"372223.00","S4_2":"5213512.00","S4_3":"34416743.00","S5_1":"","S5_2":"619791.00","S5_3":"6403011.00"},{"Metabolite":"Thiamine monophosphate","B1":"1070543.00","B2":"1430038.00","B3":"1085871.00","P1":"113055.00","P2":"","P3":"","R1":"2282699.00","R2":"1201168.00","R3":"2281425.00","S1_1":"55793.00","S1_2":"3342421.00","S1_3":"1130345.00","S2_1":"1203441.00","S2_2":"9603494.00","S2_3":"2892225.00","S3_1":"387122.00","S3_2":"714437.00","S3_3":"","S4_1":"58088560.00","S4_2":"","S4_3":"64954930.00","S5_1":"169352.00","S5_2":"807109.00","S5_3":"3779645.00"},{"Metabolite":"Tiapride","B1":"1489621.00","B2":"8908508.00","B3":"13619308.00","P1":"1857217.00","P2":"","P3":"1295635.00","R1":"1502666.00","R2":"3201711.00","R3":"","S1_1":"4858814.00","S1_2":"2857834.00","S1_3":"749173.00","S2_1":"","S2_2":"3499439.00","S2_3":"5425990.00","S3_1":"1986201.00","S3_2":"","S3_3":"52790987.00","S4_1":"2842211.00","S4_2":"47127040.00","S4_3":"","S5_1":"515595.00","S5_2":"","S5_3":"11748617.00"},{"Metabolite":"5-Nonanol","B1":"41162011050.00","B2":"24347152200.00","B3":"23616316412.00","P1":"","P2":"","P3":"","R1":"38261196830.00","R2":"22743352157.00","R3":"23686370776.00","S1_1":"","S1_2":"27484445179.00","S1_3":"1076907664.00","S2_1":"23942729184.00","S2_2":"23747159518.00","S2_3":"23761238809.00","S3_1":"15510705786.00","S3_2":"9443072152.00","S3_3":"31750362636.00","S4_1":"31626457230.00","S4_2":"33184315389.00","S4_3":"34052296298.00","S5_1":"11362742056.00","S5_2":"","S5_3":"32768678969.00"},{"Metabolite":"Phosphatidylethanolamine 18:1-18:1","B1":"","B2":"","B3":"","P1":"2868743.00","P2":"","P3":"91729376.00","R1":"270941119.00","R2":"","R3":"81805741.00","S1_1":"362044916.00","S1_2":"757540282.00","S1_3":"441744194.00","S2_1":"16333890.00","S2_2":"15952058.00","S2_3":"724204805.00","S3_1":"722334779.00","S3_2":"13396156.00","S3_3":"685595826.00","S4_1":"756604857.00","S4_2":"757344671.00","S4_3":"775180746.00","S5_1":"597397274.00","S5_2":"","S5_3":"653750091.00"},{"Metabolite":"2-Phenylaminoadenosine","B1":"5496430.00","B2":"162415.00","B3":"183208.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"1736031.00","S1_2":"17876650.00","S1_3":"1526231.00","S2_1":"1515510.00","S2_2":"","S2_3":"","S3_1":"1056485.00","S3_2":"","S3_3":"3176695.00","S4_1":"62740.00","S4_2":"8505164.00","S4_3":"3973315.00","S5_1":"66685.00","S5_2":"395066.00","S5_3":"3910417.00"},{"Metabolite":"1-Heptene, 6-methyl-","B1":"74397163.00","B2":"128476248.00","B3":"134868133.00","P1":"","P2":"","P3":"","R1":"118963728.00","R2":"126202300.00","R3":"86481406.00","S1_1":"21889306.00","S1_2":"29762214.00","S1_3":"32267301.00","S2_1":"118859303.00","S2_2":"124589812.00","S2_3":"127305839.00","S3_1":"","S3_2":"45301760.00","S3_3":"90418961.00","S4_1":"86610465.00","S4_2":"92986284.00","S4_3":"89360910.00","S5_1":"22003652.00","S5_2":"","S5_3":"78883309.00"},{"Metabolite":"Ethenodeoxyadenosine","B1":"","B2":"4780120.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"6132866.00","S1_3":"13585592.00","S2_1":"19725823.00","S2_2":"7374591.00","S2_3":"7647531.00","S3_1":"4608242.00","S3_2":"","S3_3":"5441629.00","S4_1":"5109974.00","S4_2":"6020451.00","S4_3":"648495.00","S5_1":"","S5_2":"","S5_3":"5758631.00"},{"Metabolite":"Gallamine","B1":"14651118.00","B2":"15994442.00","B3":"17147670.00","P1":"","P2":"","P3":"","R1":"1289970070.00","R2":"622069.00","R3":"2864492.00","S1_1":"709249.00","S1_2":"","S1_3":"1678690.00","S2_1":"12327969.00","S2_2":"18989604.00","S2_3":"19579860.00","S3_1":"","S3_2":"962733.00","S3_3":"2369259.00","S4_1":"10049417.00","S4_2":"115309524.00","S4_3":"","S5_1":"1158555.00","S5_2":"","S5_3":"13607096.00"},{"Metabolite":"Pyridine, 2-hydroxy","B1":"222970510.00","B2":"202631182.00","B3":"203649927.00","P1":"","P2":"","P3":"","R1":"227148214.00","R2":"122942338.00","R3":"114866808.00","S1_1":"104324132.00","S1_2":"247471336.00","S1_3":"133890249.00","S2_1":"356143835.00","S2_2":"371653390.00","S2_3":"377403406.00","S3_1":"194367538.00","S3_2":"","S3_3":"277138765.00","S4_1":"263931351.00","S4_2":"280496344.00","S4_3":"282686092.00","S5_1":"","S5_2":"92283641.00","S5_3":"270283090.00"},{"Metabolite":"1-ETHOXY-3-TRIMETHYLSILYL-2-PROPANONE","B1":"32136722.00","B2":"38021113.00","B3":"3678273.00","P1":"","P2":"","P3":"","R1":"24968124.00","R2":"","R3":"","S1_1":"8188242.00","S1_2":"15553865.00","S1_3":"","S2_1":"33232176.00","S2_2":"37131389.00","S2_3":"40158832.00","S3_1":"17688425.00","S3_2":"3829628.00","S3_3":"27032998.00","S4_1":"23217407.00","S4_2":"25451319.00","S4_3":"28525123.00","S5_1":"11693200.00","S5_2":"","S5_3":"27082357.00"},{"Metabolite":"3-Nonanol","B1":"2188947297.00","B2":"2158638867.00","B3":"2367219761.00","P1":"","P2":"","P3":"","R1":"1528602642.00","R2":"1769458769.00","R3":"1883573972.00","S1_1":"468884616.00","S1_2":"1804270840.00","S1_3":"698688389.00","S2_1":"2877561479.00","S2_2":"","S2_3":"","S3_1":"1377930200.00","S3_2":"1062475672.00","S3_3":"","S4_1":"2078400754.00","S4_2":"","S4_3":"2191076633.00","S5_1":"1174752943.00","S5_2":"514478188.00","S5_3":""},{"Metabolite":"4-Octene, 2,3,6,7-tetramethyl-","B1":"","B2":"679284307.00","B3":"","P1":"","P2":"","P3":"","R1":"243169159.00","R2":"182427041.00","R3":"212404929.00","S1_1":"74102775.00","S1_2":"114996303.00","S1_3":"65002924.00","S2_1":"733572170.00","S2_2":"469111084.00","S2_3":"208672533.00","S3_1":"121178228.00","S3_2":"102471105.00","S3_3":"343977114.00","S4_1":"","S4_2":"550729677.00","S4_3":"146669887.00","S5_1":"199857230.00","S5_2":"41955079.00","S5_3":""},{"Metabolite":"Cyclopentane, 1,1,3,4-tetramethyl-, cis-","B1":"865479754.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"803610377.00","S1_1":"159356747.00","S1_2":"493615999.00","S1_3":"","S2_1":"863226310.00","S2_2":"933364230.00","S2_3":"936214660.00","S3_1":"456777566.00","S3_2":"","S3_3":"","S4_1":"623678591.00","S4_2":"","S4_3":"370848810.00","S5_1":"","S5_2":"164599270.00","S5_3":"552662649.00"},{"Metabolite":"1,3-Dimethyl-7,7-diphenyl-6-oxa-4-thia-2-azabicyclo[3.2.0]hept-2-ene","B1":"749660583.00","B2":"582533896.00","B3":"637156547.00","P1":"","P2":"","P3":"","R1":"793280001.00","R2":"","R3":"","S1_1":"233664982.00","S1_2":"627663208.00","S1_3":"","S2_1":"1078944764.00","S2_2":"1123960601.00","S2_3":"1148162979.00","S3_1":"584193481.00","S3_2":"","S3_3":"807127403.00","S4_1":"777034910.00","S4_2":"801385865.00","S4_3":"806448392.00","S5_1":"","S5_2":"228083909.00","S5_3":"675456873.00"},{"Metabolite":"UNDECANE","B1":"1148596000.00","B2":"","B3":"959187028.00","P1":"930813.00","P2":"","P3":"","R1":"1136638861.00","R2":"1017457019.00","R3":"1071043831.00","S1_1":"227335189.00","S1_2":"152133135.00","S1_3":"261466041.00","S2_1":"776651472.00","S2_2":"811727893.00","S2_3":"812521308.00","S3_1":"458665180.00","S3_2":"341718684.00","S3_3":"617707596.00","S4_1":"381573882.00","S4_2":"602176735.00","S4_3":"603488575.00","S5_1":"315749230.00","S5_2":"189368656.00","S5_3":"550290148.00"},{"Metabolite":"2,2,4-Trimethyl-3-hexene","B1":"855231.00","B2":"53843280.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"31785857.00","S1_1":"","S1_2":"163297387.00","S1_3":"","S2_1":"","S2_2":"93326226.00","S2_3":"291401926.00","S3_1":"17309636.00","S3_2":"13351274.00","S3_3":"54497131.00","S4_1":"43295723.00","S4_2":"","S4_3":"45706916.00","S5_1":"29935111.00","S5_2":"","S5_3":"20899064.00"},{"Metabolite":"Alanine, N-trimethylsilyl-, trimethylsilyl ester","B1":"","B2":"10627055.00","B3":"268635.00","P1":"","P2":"","P3":"","R1":"","R2":"4887734.00","R3":"230791271.00","S1_1":"1748514484.00","S1_2":"4311813554.00","S1_3":"2473643672.00","S2_1":"7976715749.00","S2_2":"8179354585.00","S2_3":"7963229691.00","S3_1":"3920607816.00","S3_2":"3097140259.00","S3_3":"5572763713.00","S4_1":"5667599628.00","S4_2":"5886524642.00","S4_3":"5885178681.00","S5_1":"2999055185.00","S5_2":"1867741065.00","S5_3":"5146882424.00"},{"Metabolite":"3-Phenoxybenzoic acid","B1":"","B2":"","B3":"4144875.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"","S1_3":"870392.00","S2_1":"130957601.00","S2_2":"","S2_3":"14139436.00","S3_1":"6700396.00","S3_2":"6078980.00","S3_3":"11818426.00","S4_1":"12901570.00","S4_2":"10468999.00","S4_3":"","S5_1":"7288572.00","S5_2":"33231.00","S5_3":"10646892.00"},{"Metabolite":"ETHYL BENZOATE","B1":"116778774.00","B2":"74055343.00","B3":"89513614.00","P1":"290328.00","P2":"","P3":"","R1":"127331998.00","R2":"101013671.00","R3":"113348164.00","S1_1":"16180561.00","S1_2":"42375434.00","S1_3":"17225826.00","S2_1":"55618555.00","S2_2":"60613634.00","S2_3":"64094249.00","S3_1":"42523410.00","S3_2":"26047316.00","S3_3":"56471634.00","S4_1":"52708131.00","S4_2":"54730445.00","S4_3":"54993441.00","S5_1":"24311740.00","S5_2":"18511696.00","S5_3":"55107761.00"},{"Metabolite":"Bicalutamide","B1":"1034404.00","B2":"440511.00","B3":"763082.00","P1":"","P2":"","P3":"","R1":"","R2":"7972125.00","R3":"5985875.00","S1_1":"312006.00","S1_2":"6662468.00","S1_3":"6475342.00","S2_1":"22813947.00","S2_2":"25736103.00","S2_3":"2719995.00","S3_1":"44827464.00","S3_2":"747397.00","S3_3":"582484.00","S4_1":"4201717.00","S4_2":"4500086.00","S4_3":"","S5_1":"","S5_2":"379628.00","S5_3":"4547234.00"},{"Metabolite":"Phosphatidylcholine lyso 18:1","B1":"210640209.00","B2":"","B3":"","P1":"","P2":"","P3":"9007204.00","R1":"","R2":"","R3":"9848535.00","S1_1":"","S1_2":"894893.00","S1_3":"532557.00","S2_1":"1213656.00","S2_2":"1071129.00","S2_3":"1250405.00","S3_1":"2741774.00","S3_2":"501935.00","S3_3":"1030478.00","S4_1":"1310802.00","S4_2":"","S4_3":"7419345.00","S5_1":"761842.00","S5_2":"443237.00","S5_3":"1332961.00"},{"Metabolite":"13-HpOTrE(r)","B1":"3767341.00","B2":"63853.00","B3":"171848.00","P1":"","P2":"","P3":"","R1":"127990.00","R2":"4674665.00","R3":"166276.00","S1_1":"297505.00","S1_2":"259179.00","S1_3":"139811.00","S2_1":"31070441.00","S2_2":"","S2_3":"","S3_1":"","S3_2":"17604704.00","S3_3":"31874797.00","S4_1":"410139.00","S4_2":"1103707.00","S4_3":"","S5_1":"300240.00","S5_2":"441264.00","S5_3":"50042414.00"},{"Metabolite":"4-Aminomethylcyclohexane carboxylic acid","B1":"11032483732.00","B2":"6734227486.00","B3":"7584799587.00","P1":"","P2":"","P3":"","R1":"9579557258.00","R2":"7263881081.00","R3":"7995831319.00","S1_1":"2539336221.00","S1_2":"6068049652.00","S1_3":"3270525045.00","S2_1":"8356692438.00","S2_2":"9026589087.00","S2_3":"9145473041.00","S3_1":"5894994063.00","S3_2":"4230250793.00","S3_3":"7815284962.00","S4_1":"8075505237.00","S4_2":"8272516673.00","S4_3":"8185687592.00","S5_1":"4287516563.00","S5_2":"2837234087.00","S5_3":"7821414764.00"},{"Metabolite":"Neohesperidin dihydrochalcone","B1":"1518781.00","B2":"89438.00","B3":"","P1":"","P2":"","P3":"","R1":"12668342.00","R2":"8186340.00","R3":"10969148.00","S1_1":"615493.00","S1_2":"1308119.00","S1_3":"","S2_1":"9910638.00","S2_2":"137405.00","S2_3":"","S3_1":"","S3_2":"176344.00","S3_3":"","S4_1":"264611.00","S4_2":"9414156.00","S4_3":"303884.00","S5_1":"151445.00","S5_2":"847904.00","S5_3":"3750335.00"},{"Metabolite":"Phosphonic acid","B1":"230847709.00","B2":"429074295.00","B3":"694914947.00","P1":"1694452.00","P2":"","P3":"943651.00","R1":"174452222.00","R2":"1158417269.00","R3":"1785155103.00","S1_1":"2498972398.00","S1_2":"8637380874.00","S1_3":"5283842458.00","S2_1":"9687093111.00","S2_2":"12782322925.00","S2_3":"13289223139.00","S3_1":"6714828102.00","S3_2":"5087583979.00","S3_3":"9721183010.00","S4_1":"9701083622.00","S4_2":"11089431661.00","S4_3":"11633130157.00","S5_1":"3877482124.00","S5_2":"3473009358.00","S5_3":"9731544212.00"},{"Metabolite":"benzoic acid, 4-ethenyl-, 4-[[(methylsulfonyl)amino]methyl]phenyl ester","B1":"291647971.00","B2":"11223424.00","B3":"","P1":"","P2":"","P3":"","R1":"316649716.00","R2":"237986060.00","R3":"","S1_1":"30920611.00","S1_2":"","S1_3":"41268948.00","S2_1":"8259471.00","S2_2":"31185831.00","S2_3":"6396187.00","S3_1":"7628612.00","S3_2":"20126013.00","S3_3":"","S4_1":"38019505.00","S4_2":"17444030.00","S4_3":"1757166.00","S5_1":"38105502.00","S5_2":"11755194.00","S5_3":"6183043.00"},{"Metabolite":"l-Norvaline, N-ethoxycarbonyl-, hexadecyl ester","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"16226095.00","S1_2":"32135663.00","S1_3":"22705832.00","S2_1":"47486356.00","S2_2":"","S2_3":"57465517.00","S3_1":"","S3_2":"13489686.00","S3_3":"42583233.00","S4_1":"52943147.00","S4_2":"50628951.00","S4_3":"54941509.00","S5_1":"17061875.00","S5_2":"43469267.00","S5_3":"45024176.00"},{"Metabolite":"3,3-Dimethylhexane","B1":"169673298.00","B2":"96430807.00","B3":"120485677.00","P1":"","P2":"1975475.00","P3":"386000.00","R1":"168258983.00","R2":"87402200.00","R3":"137233349.00","S1_1":"","S1_2":"121456155.00","S1_3":"43579214.00","S2_1":"268717743.00","S2_2":"294257634.00","S2_3":"53181859.00","S3_1":"","S3_2":"76285666.00","S3_3":"92352190.00","S4_1":"44963556.00","S4_2":"241827440.00","S4_3":"64153588.00","S5_1":"79912845.00","S5_2":"81654843.00","S5_3":""},{"Metabolite":"4-Octene, 2,3,6-trimethyl-","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"649222494.00","S1_1":"","S1_2":"419105380.00","S1_3":"217276397.00","S2_1":"","S2_2":"","S2_3":"608848061.00","S3_1":"437959980.00","S3_2":"","S3_3":"556190401.00","S4_1":"740573120.00","S4_2":"756478317.00","S4_3":"773247847.00","S5_1":"","S5_2":"167250710.00","S5_3":"501344306.00"},{"Metabolite":"4-Octene, 2,3,7-trimethyl-, [S-(E)]-","B1":"841888954.00","B2":"486375664.00","B3":"603331295.00","P1":"","P2":"","P3":"","R1":"878877798.00","R2":"860110235.00","R3":"688815298.00","S1_1":"159468310.00","S1_2":"412315669.00","S1_3":"214980813.00","S2_1":"548870683.00","S2_2":"739068021.00","S2_3":"792250419.00","S3_1":"441082773.00","S3_2":"308933777.00","S3_3":"556952094.00","S4_1":"546102747.00","S4_2":"563325846.00","S4_3":"564160711.00","S5_1":"287887485.00","S5_2":"171430628.00","S5_3":"501976578.00"},{"Metabolite":"Na-Benzenolarginine ethylester","B1":"","B2":"3622347.00","B3":"1289104.00","P1":"","P2":"","P3":"","R1":"3009120.00","R2":"3494634.00","R3":"3434907.00","S1_1":"","S1_2":"2124687.00","S1_3":"2520943.00","S2_1":"4125470.00","S2_2":"5938039.00","S2_3":"164579119.00","S3_1":"20334270.00","S3_2":"","S3_3":"","S4_1":"2558922.00","S4_2":"14607900.00","S4_3":"6228727.00","S5_1":"","S5_2":"44783487.00","S5_3":"1593342.00"},{"Metabolite":"4-METHYL-1-PENTENE","B1":"1300677435.00","B2":"749134879.00","B3":"918902971.00","P1":"","P2":"","P3":"","R1":"1257670151.00","R2":"","R3":"1047967584.00","S1_1":"227828798.00","S1_2":"569434865.00","S1_3":"307375263.00","S2_1":"733453517.00","S2_2":"808203926.00","S2_3":"","S3_1":"598479055.00","S3_2":"422215132.00","S3_3":"745603724.00","S4_1":"","S4_2":"","S4_3":"","S5_1":"","S5_2":"250265058.00","S5_3":"708309337.00"},{"Metabolite":"Mesotrione","B1":"82054175.00","B2":"54652432.00","B3":"63290427.00","P1":"","P2":"42367.00","P3":"","R1":"75911065.00","R2":"56452938.00","R3":"63354756.00","S1_1":"22922170.00","S1_2":"3922607.00","S1_3":"6249618.00","S2_1":"7303779.00","S2_2":"7082310.00","S2_3":"8689730.00","S3_1":"2973095.00","S3_2":"18010037.00","S3_3":"2411759.00","S4_1":"8370050.00","S4_2":"9123893.00","S4_3":"","S5_1":"15720801.00","S5_2":"6741411.00","S5_3":"7275708.00"},{"Metabolite":"Minocycline","B1":"13903440.00","B2":"","B3":"11145592.00","P1":"","P2":"","P3":"","R1":"10811707.00","R2":"7883146.00","R3":"3230279.00","S1_1":"","S1_2":"","S1_3":"457672.00","S2_1":"193921.00","S2_2":"5336670.00","S2_3":"1443859.00","S3_1":"","S3_2":"488667.00","S3_3":"441498.00","S4_1":"1105047.00","S4_2":"","S4_3":"3628910.00","S5_1":"284003.00","S5_2":"3985791.00","S5_3":""},{"Metabolite":"Phosphatidylcholine lyso 18:2","B1":"","B2":"883502.00","B3":"162888.00","P1":"176707.00","P2":"64263.00","P3":"97701.00","R1":"","R2":"479839.00","R3":"1075050.00","S1_1":"183247.00","S1_2":"9645204.00","S1_3":"224299.00","S2_1":"903827.00","S2_2":"61717.00","S2_3":"115885.00","S3_1":"142505.00","S3_2":"201815.00","S3_3":"264671.00","S4_1":"62418.00","S4_2":"238352.00","S4_3":"517605.00","S5_1":"177706.00","S5_2":"156919.00","S5_3":"129961.00"},{"Metabolite":"Benzene, 1,3,5-trimethyl-2-(1,2-propadienyl)-","B1":"15931358.00","B2":"9887173.00","B3":"12264014.00","P1":"","P2":"","P3":"","R1":"16782414.00","R2":"10721989.00","R3":"13878824.00","S1_1":"982988.00","S1_2":"","S1_3":"1481670.00","S2_1":"8763669.00","S2_2":"9422564.00","S2_3":"9508490.00","S3_1":"7841467.00","S3_2":"","S3_3":"9156051.00","S4_1":"8107539.00","S4_2":"8563781.00","S4_3":"8341100.00","S5_1":"5518215.00","S5_2":"2251304.00","S5_3":"8417271.00"},{"Metabolite":"Ritalinic acid","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"25555812.00","S1_3":"11137439.00","S2_1":"","S2_2":"","S2_3":"74624231.00","S3_1":"35237297.00","S3_2":"","S3_3":"40788852.00","S4_1":"50619866.00","S4_2":"44287973.00","S4_3":"30169683.00","S5_1":"18860076.00","S5_2":"10585445.00","S5_3":"32283936.00"},{"Metabolite":"Phosphatidylcholine lyso 20:3","B1":"1133696.00","B2":"940878.00","B3":"","P1":"","P2":"","P3":"","R1":"1578074.00","R2":"1947432.00","R3":"","S1_1":"1411764.00","S1_2":"127197.00","S1_3":"122993.00","S2_1":"","S2_2":"906252.00","S2_3":"3439648.00","S3_1":"1540322.00","S3_2":"4132741.00","S3_3":"6290564.00","S4_1":"","S4_2":"","S4_3":"","S5_1":"1368445.00","S5_2":"","S5_3":"2516823.00"},{"Metabolite":"Tembotrione","B1":"493520.00","B2":"51250.00","B3":"351635.00","P1":"","P2":"115605.00","P3":"48090.00","R1":"1016103.00","R2":"","R3":"","S1_1":"","S1_2":"186659.00","S1_3":"421318.00","S2_1":"53990.00","S2_2":"74019.00","S2_3":"","S3_1":"138340.00","S3_2":"57619.00","S3_3":"166559.00","S4_1":"","S4_2":"163749.00","S4_3":"89639.00","S5_1":"665459.00","S5_2":"384515.00","S5_3":""},{"Metabolite":"BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)SEBACATE","B1":"54282750.00","B2":"22371965.00","B3":"22355244.00","P1":"","P2":"","P3":"","R1":"47912818.00","R2":"55344839.00","R3":"32626976.00","S1_1":"","S1_2":"","S1_3":"5282562.00","S2_1":"1727629.00","S2_2":"6616476.00","S2_3":"24090990.00","S3_1":"","S3_2":"","S3_3":"16835293.00","S4_1":"19528464.00","S4_2":"22250816.00","S4_3":"22302505.00","S5_1":"65459048.00","S5_2":"9141007.00","S5_3":"15756329.00"},{"Metabolite":"Ornithine-1,5-lactam","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"78996778.00","S1_2":"116111866.00","S1_3":"92204187.00","S2_1":"37583865.00","S2_2":"43521869.00","S2_3":"106646656.00","S3_1":"91355933.00","S3_2":"63050231.00","S3_3":"110571178.00","S4_1":"113332745.00","S4_2":"","S4_3":"","S5_1":"88294376.00","S5_2":"38943646.00","S5_3":"105376506.00"},{"Metabolite":"ZopicloneA^","B1":"","B2":"2247624.00","B3":"2233464.00","P1":"","P2":"","P3":"","R1":"","R2":"1276046.00","R3":"","S1_1":"5230511.00","S1_2":"","S1_3":"","S2_1":"16156892.00","S2_2":"17086926.00","S2_3":"18272384.00","S3_1":"18666787.00","S3_2":"","S3_3":"60345272.00","S4_1":"15279456.00","S4_2":"60646056.00","S4_3":"15316169.00","S5_1":"8300891.00","S5_2":"6429860.00","S5_3":"14192316.00"},{"Metabolite":"Decane, 3-ethyl-3-methyl-","B1":"262497117.00","B2":"168568809.00","B3":"408084903.00","P1":"","P2":"","P3":"","R1":"","R2":"194458619.00","R3":"124386639.00","S1_1":"54237924.00","S1_2":"152842261.00","S1_3":"39959581.00","S2_1":"","S2_2":"152464566.00","S2_3":"","S3_1":"114273883.00","S3_2":"26188623.00","S3_3":"162482604.00","S4_1":"55709136.00","S4_2":"23698605.00","S4_3":"181440775.00","S5_1":"15813602.00","S5_2":"65532184.00","S5_3":"222732335.00"},{"Metabolite":"Benzaldehyde, 2-ethyl-","B1":"1605571312.00","B2":"252703089.00","B3":"313643222.00","P1":"","P2":"","P3":"","R1":"1791263525.00","R2":"340431252.00","R3":"402701279.00","S1_1":"35752548.00","S1_2":"88329986.00","S1_3":"46811358.00","S2_1":"122592292.00","S2_2":"135263946.00","S2_3":"137774047.00","S3_1":"100185342.00","S3_2":"70947110.00","S3_3":"127267003.00","S4_1":"119683403.00","S4_2":"123976872.00","S4_3":"125153376.00","S5_1":"71578518.00","S5_2":"43358346.00","S5_3":"120306662.00"},{"Metabolite":"Phosphatidylcholine lyso 17:1","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"19197481.00","S1_2":"47189606.00","S1_3":"2640243.00","S2_1":"53714207.00","S2_2":"60743645.00","S2_3":"64022109.00","S3_1":"48368358.00","S3_2":"34315916.00","S3_3":"57934276.00","S4_1":"59124847.00","S4_2":"60040802.00","S4_3":"59543741.00","S5_1":"34565291.00","S5_2":"18511445.00","S5_3":"55730659.00"},{"Metabolite":"Cetirizine N-Oxide","B1":"824465.00","B2":"","B3":"107593.00","P1":"","P2":"43497.00","P3":"42293.00","R1":"","R2":"","R3":"","S1_1":"372280.00","S1_2":"1064320.00","S1_3":"2474508.00","S2_1":"65138.00","S2_2":"1782631.00","S2_3":"235905.00","S3_1":"","S3_2":"173346.00","S3_3":"55700.00","S4_1":"136893.00","S4_2":"366260.00","S4_3":"","S5_1":"","S5_2":"","S5_3":""},{"Metabolite":"ETHYLCYCLOHEXANE","B1":"242900988.00","B2":"238610587.00","B3":"232209775.00","P1":"","P2":"","P3":"","R1":"264915250.00","R2":"126300166.00","R3":"221127243.00","S1_1":"58100283.00","S1_2":"1973652.00","S1_3":"","S2_1":"150004413.00","S2_2":"181792041.00","S2_3":"250592346.00","S3_1":"78020099.00","S3_2":"54622092.00","S3_3":"8509661.00","S4_1":"211867721.00","S4_2":"","S4_3":"18968865.00","S5_1":"","S5_2":"","S5_3":"182406115.00"},{"Metabolite":"Adiphenine","B1":"1717103.00","B2":"109827.00","B3":"","P1":"","P2":"","P3":"","R1":"1654395.00","R2":"945365.00","R3":"107852.00","S1_1":"","S1_2":"1980158.00","S1_3":"109812.00","S2_1":"","S2_2":"635883.00","S2_3":"1311503.00","S3_1":"1801232.00","S3_2":"444510.00","S3_3":"","S4_1":"2668311.00","S4_2":"2753168.00","S4_3":"1621958.00","S5_1":"1286028.00","S5_2":"","S5_3":""},{"Metabolite":"2,2-Dimethyl-3-heptene trans","B1":"236128470.00","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"32495974.00","S1_2":"141532487.00","S1_3":"78248042.00","S2_1":"","S2_2":"","S2_3":"177162587.00","S3_1":"164129874.00","S3_2":"107967239.00","S3_3":"192792906.00","S4_1":"188802075.00","S4_2":"203489451.00","S4_3":"202198945.00","S5_1":"187740137.00","S5_2":"111371050.00","S5_3":""},{"Metabolite":"2,6-Bis(tert-butyl)phenol","B1":"473843612.00","B2":"302868903.00","B3":"390949557.00","P1":"","P2":"","P3":"","R1":"479199865.00","R2":"363244030.00","R3":"439114684.00","S1_1":"129179870.00","S1_2":"315837698.00","S1_3":"169690786.00","S2_1":"344266109.00","S2_2":"384463378.00","S2_3":"422951408.00","S3_1":"364496984.00","S3_2":"250466709.00","S3_3":"420194312.00","S4_1":"426293188.00","S4_2":"437357475.00","S4_3":"435788592.00","S5_1":"226155708.00","S5_2":"133489964.00","S5_3":"375767897.00"},{"Metabolite":"3-ETHYLPENTANE","B1":"113981491.00","B2":"83297301.00","B3":"28178947.00","P1":"432222.00","P2":"","P3":"","R1":"73483285.00","R2":"52226037.00","R3":"160165927.00","S1_1":"40588970.00","S1_2":"45597851.00","S1_3":"33503126.00","S2_1":"36974791.00","S2_2":"153225653.00","S2_3":"40234615.00","S3_1":"63729458.00","S3_2":"66209659.00","S3_3":"118378475.00","S4_1":"32655251.00","S4_2":"146233719.00","S4_3":"","S5_1":"19215703.00","S5_2":"12881513.00","S5_3":"125767288.00"},{"Metabolite":"1,3-DIMETHYLCYCLOHEXANE","B1":"","B2":"77242702.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"24602905.00","R3":"","S1_1":"15432114.00","S1_2":"50416284.00","S1_3":"18592822.00","S2_1":"36848918.00","S2_2":"97350062.00","S2_3":"93520299.00","S3_1":"36164411.00","S3_2":"88936239.00","S3_3":"95928648.00","S4_1":"","S4_2":"47264742.00","S4_3":"","S5_1":"82832632.00","S5_2":"","S5_3":"89161124.00"},{"Metabolite":"4-Piperidinecarboxamide","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"174763.00","S1_1":"","S1_2":"1519846.00","S1_3":"1225306.00","S2_1":"","S2_2":"","S2_3":"1734925.00","S3_1":"1065701.00","S3_2":"827313.00","S3_3":"","S4_1":"2217310.00","S4_2":"2609492.00","S4_3":"2222227.00","S5_1":"4098797.00","S5_2":"2506967.00","S5_3":""},{"Metabolite":"1-Octadecylamine","B1":"61691279.00","B2":"28490488.00","B3":"","P1":"130609.00","P2":"","P3":"","R1":"94229612.00","R2":"","R3":"1458471.00","S1_1":"156078076.00","S1_2":"24745645.00","S1_3":"12684216.00","S2_1":"106734576.00","S2_2":"263769.00","S2_3":"7922535.00","S3_1":"","S3_2":"7944086.00","S3_3":"40887047.00","S4_1":"293728.00","S4_2":"97033725.00","S4_3":"25203975.00","S5_1":"","S5_2":"16307641.00","S5_3":"61218192.00"},{"Metabolite":"2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol","B1":"3017153.00","B2":"8649651.00","B3":"4263519.00","P1":"","P2":"","P3":"","R1":"","R2":"2495103.00","R3":"1520409.00","S1_1":"359103.00","S1_2":"36757248.00","S1_3":"1087996.00","S2_1":"113589654.00","S2_2":"116868964.00","S2_3":"9882726.00","S3_1":"","S3_2":"1918118.00","S3_3":"26665433.00","S4_1":"7608059.00","S4_2":"","S4_3":"","S5_1":"476336.00","S5_2":"","S5_3":"1024781.00"},{"Metabolite":"9,10-anthracenedione, 1-amino-4-[(4-methylphenyl)amino]-","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"13059976.00","S1_2":"31154211.00","S1_3":"17256432.00","S2_1":"","S2_2":"25497356.00","S2_3":"","S3_1":"22542927.00","S3_2":"15859599.00","S3_3":"26495319.00","S4_1":"31548176.00","S4_2":"32598151.00","S4_3":"33055028.00","S5_1":"20222068.00","S5_2":"11115525.00","S5_3":"31586018.00"},{"Metabolite":"3,4-Methylenedioxymandelic acid","B1":"34040810.00","B2":"27226791.00","B3":"33856848.00","P1":"","P2":"","P3":"","R1":"34059707.00","R2":"36427530.00","R3":"41393076.00","S1_1":"8345838.00","S1_2":"19750067.00","S1_3":"11375262.00","S2_1":"20289088.00","S2_2":"22967347.00","S2_3":"24237451.00","S3_1":"22107378.00","S3_2":"598813139.00","S3_3":"20331392.00","S4_1":"23742405.00","S4_2":"25832618.00","S4_3":"27511552.00","S5_1":"570844431.00","S5_2":"340271366.00","S5_3":"18300752.00"},{"Metabolite":"Benzene, 1-(5,5-dimethyl-1-cyclopenten-1-yl)-2-methoxy-","B1":"501080408.00","B2":"354820876.00","B3":"432508132.00","P1":"","P2":"","P3":"","R1":"630831354.00","R2":"1606592.00","R3":"557420616.00","S1_1":"115950699.00","S1_2":"288487625.00","S1_3":"156106686.00","S2_1":"343578219.00","S2_2":"356581272.00","S2_3":"401705606.00","S3_1":"333038213.00","S3_2":"159257430.00","S3_3":"391580199.00","S4_1":"357973675.00","S4_2":"400252302.00","S4_3":"381814118.00","S5_1":"232120837.00","S5_2":"126422907.00","S5_3":"368207340.00"},{"Metabolite":"Acid orange 7 (free acid)","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"4548588.00","S1_2":"","S1_3":"8931626.00","S2_1":"934740.00","S2_2":"98175582.00","S2_3":"","S3_1":"694309.00","S3_2":"4721618.00","S3_3":"","S4_1":"996230.00","S4_2":"","S4_3":"2844910.00","S5_1":"","S5_2":"11708505.00","S5_3":"3246895.00"},{"Metabolite":"Galactofuranoside","B1":"","B2":"75794448307.00","B3":"44205491.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"37084438382.00","S1_2":"82220867527.00","S1_3":"47620359027.00","S2_1":"88393928437.00","S2_2":"","S2_3":"94809935114.00","S3_1":"78106109557.00","S3_2":"2313116649.00","S3_3":"87714695120.00","S4_1":"","S4_2":"87508297493.00","S4_3":"80310032.00","S5_1":"","S5_2":"31732169939.00","S5_3":"62587664.00"},{"Metabolite":"2,2,5-TRIMETHYLHEXANE","B1":"6835401.00","B2":"15909527.00","B3":"70785059.00","P1":"","P2":"","P3":"41095.00","R1":"101809214.00","R2":"","R3":"22615299.00","S1_1":"1516657.00","S1_2":"","S1_3":"36266849.00","S2_1":"","S2_2":"21699037.00","S2_3":"","S3_1":"17031700.00","S3_2":"1797550.00","S3_3":"43938764.00","S4_1":"46623487.00","S4_2":"46679699.00","S4_3":"13641719.00","S5_1":"","S5_2":"5543340.00","S5_3":"43568449.00"},{"Metabolite":"5-TERT-BUTYL-3,3-DIMETHYL-1-INDANONE","B1":"154450799.00","B2":"152541357.00","B3":"148791704.00","P1":"","P2":"","P3":"","R1":"125850012.00","R2":"106280928.00","R3":"124071655.00","S1_1":"29961747.00","S1_2":"72749812.00","S1_3":"39017345.00","S2_1":"145279407.00","S2_2":"146338842.00","S2_3":"143086091.00","S3_1":"88338326.00","S3_2":"63321384.00","S3_3":"107330384.00","S4_1":"100130878.00","S4_2":"103505424.00","S4_3":"103447946.00","S5_1":"56532120.00","S5_2":"32414936.00","S5_3":"93789860.00"},{"Metabolite":"1,4-DIMETHYLCYCLOHEXANE","B1":"129105895.00","B2":"37727669.00","B3":"161514964.00","P1":"","P2":"","P3":"","R1":"115112490.00","R2":"183208267.00","R3":"193629864.00","S1_1":"18203005.00","S1_2":"132814481.00","S1_3":"","S2_1":"124875390.00","S2_2":"36464797.00","S2_3":"98491974.00","S3_1":"55892076.00","S3_2":"47768518.00","S3_3":"222593982.00","S4_1":"154431206.00","S4_2":"214218019.00","S4_3":"99605495.00","S5_1":"77004376.00","S5_2":"57387434.00","S5_3":"170406032.00"},{"Metabolite":"Iminostilbene","B1":"","B2":"5755381.00","B3":"194039.00","P1":"60228.00","P2":"","P3":"68404.00","R1":"","R2":"63253.00","R3":"","S1_1":"328084.00","S1_2":"","S1_3":"113767.00","S2_1":"3416508.00","S2_2":"3863455.00","S2_3":"3671288.00","S3_1":"383052.00","S3_2":"243512437.00","S3_3":"","S4_1":"","S4_2":"2707690.00","S4_3":"","S5_1":"","S5_2":"855057.00","S5_3":"94516.00"},{"Metabolite":"Sphingomyelin d18:0-C18:0","B1":"9987848.00","B2":"596060.00","B3":"590128.00","P1":"161413.00","P2":"46350.00","P3":"78477.00","R1":"1862520.00","R2":"420539.00","R3":"1482436.00","S1_1":"1749479.00","S1_2":"2561632.00","S1_3":"906988.00","S2_1":"594152.00","S2_2":"919293.00","S2_3":"612837.00","S3_1":"414659.00","S3_2":"1524137.00","S3_3":"10968379.00","S4_1":"550731.00","S4_2":"7328175.00","S4_3":"21507788.00","S5_1":"426209.00","S5_2":"124364.00","S5_3":"13748814.00"},{"Metabolite":"D-Arabino-Hexonic acid","B1":"1838463908.00","B2":"1695005758.00","B3":"1716360673.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"166548474.00","S1_2":"300305660.00","S1_3":"221554834.00","S2_1":"","S2_2":"962652870.00","S2_3":"812749051.00","S3_1":"","S3_2":"289247718.00","S3_3":"554335252.00","S4_1":"1008790680.00","S4_2":"","S4_3":"556757872.00","S5_1":"310255047.00","S5_2":"258043213.00","S5_3":"482537329.00"},{"Metabolite":"Lyxonic acid","B1":"","B2":"332780788.00","B3":"409401151.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"96613428.00","S1_2":"258834807.00","S1_3":"128944363.00","S2_1":"494673577.00","S2_2":"","S2_3":"","S3_1":"322468469.00","S3_2":"218574502.00","S3_3":"387455877.00","S4_1":"389576896.00","S4_2":"","S4_3":"","S5_1":"186939954.00","S5_2":"","S5_3":"318462587.00"},{"Metabolite":"20-HDoHE","B1":"","B2":"","B3":"16133548.00","P1":"","P2":"","P3":"","R1":"884441.00","R2":"5662706.00","R3":"196720.00","S1_1":"","S1_2":"","S1_3":"404516.00","S2_1":"","S2_2":"3108151.00","S2_3":"","S3_1":"25530169.00","S3_2":"2481782.00","S3_3":"347675.00","S4_1":"41187647.00","S4_2":"1770074.00","S4_3":"","S5_1":"37463544.00","S5_2":"71895.00","S5_3":"5451476.00"},{"Metabolite":"2,4-DIMETHYLPENTANE","B1":"140856575.00","B2":"622350470.00","B3":"541973291.00","P1":"","P2":"795936.00","P3":"734699.00","R1":"286355871.00","R2":"61341249.00","R3":"122161444.00","S1_1":"24231764.00","S1_2":"116359711.00","S1_3":"58740159.00","S2_1":"54655674.00","S2_2":"289741326.00","S2_3":"199940418.00","S3_1":"23714494.00","S3_2":"56141977.00","S3_3":"108379020.00","S4_1":"73767722.00","S4_2":"68302256.00","S4_3":"99801516.00","S5_1":"71393182.00","S5_2":"36455195.00","S5_3":"111066409.00"},{"Metabolite":"CIS-4-NONENE","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"128401724.00","R2":"98402316.00","R3":"111543271.00","S1_1":"","S1_2":"","S1_3":"","S2_1":"56157639.00","S2_2":"172150815.00","S2_3":"133049351.00","S3_1":"126170157.00","S3_2":"77492460.00","S3_3":"","S4_1":"160490703.00","S4_2":"167340244.00","S4_3":"162709233.00","S5_1":"75147908.00","S5_2":"35328263.00","S5_3":"81194315.00"},{"Metabolite":"4-Methoxy-2-allylphenol","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"27371804.00","S1_3":"14754414.00","S2_1":"107227127.00","S2_2":"182851956.00","S2_3":"49281397.00","S3_1":"32370759.00","S3_2":"65159462.00","S3_3":"2061248.00","S4_1":"38140762.00","S4_2":"131711306.00","S4_3":"38816984.00","S5_1":"20467364.00","S5_2":"11180491.00","S5_3":"17946552.00"},{"Metabolite":"3-ETHOXY-1-PHENYL-1,5-HEXADIENE","B1":"","B2":"81717748.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"313008860.00","S1_2":"751892096.00","S1_3":"405103257.00","S2_1":"875131832.00","S2_2":"951325123.00","S2_3":"1016742427.00","S3_1":"844203453.00","S3_2":"","S3_3":"","S4_1":"975279882.00","S4_2":"1006043447.00","S4_3":"1014409460.00","S5_1":"","S5_2":"","S5_3":"930184829.00"},{"Metabolite":"Mesosulfuron-methyl","B1":"","B2":"","B3":"1059821.00","P1":"55045.00","P2":"","P3":"","R1":"","R2":"88753.00","R3":"151361.00","S1_1":"","S1_2":"149424.00","S1_3":"72076.00","S2_1":"117449.00","S2_2":"209108.00","S2_3":"","S3_1":"65177.00","S3_2":"64025.00","S3_3":"","S4_1":"","S4_2":"161452.00","S4_3":"","S5_1":"79477.00","S5_2":"80195.00","S5_3":"94805.00"},{"Metabolite":"3-Ethyl-3-methylheptane","B1":"105292807.00","B2":"184204738.00","B3":"76889260.00","P1":"","P2":"","P3":"","R1":"564981446.00","R2":"28570324.00","R3":"436724893.00","S1_1":"86875796.00","S1_2":"176204142.00","S1_3":"73535842.00","S2_1":"99774282.00","S2_2":"75093662.00","S2_3":"106879405.00","S3_1":"176888715.00","S3_2":"114162114.00","S3_3":"239020156.00","S4_1":"168065566.00","S4_2":"119191815.00","S4_3":"148417810.00","S5_1":"79824273.00","S5_2":"49298375.00","S5_3":"78557961.00"},{"Metabolite":"Thiacloprid-amide","B1":"438621.00","B2":"","B3":"","P1":"","P2":"69738.00","P3":"61725.00","R1":"","R2":"60323.00","R3":"89855.00","S1_1":"74446.00","S1_2":"2841575.00","S1_3":"617103.00","S2_1":"","S2_2":"","S2_3":"","S3_1":"841466.00","S3_2":"449721.00","S3_3":"308021.00","S4_1":"9246787.00","S4_2":"320718.00","S4_3":"","S5_1":"252001.00","S5_2":"261365.00","S5_3":"105639.00"},{"Metabolite":"Trinexapac","B1":"","B2":"137532722.00","B3":"136228428.00","P1":"","P2":"","P3":"93731.00","R1":"","R2":"760690.00","R3":"","S1_1":"194750244.00","S1_2":"465252916.00","S1_3":"252797576.00","S2_1":"519121018.00","S2_2":"574548950.00","S2_3":"610220687.00","S3_1":"4864700.00","S3_2":"","S3_3":"","S4_1":"625064529.00","S4_2":"656596106.00","S4_3":"661314706.00","S5_1":"351046427.00","S5_2":"208997345.00","S5_3":"573428165.00"},{"Metabolite":"1,5-Anhydrohexitol","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"682210597.00","S1_2":"1619483459.00","S1_3":"946968530.00","S2_1":"3146993087.00","S2_2":"3232703260.00","S2_3":"3203994605.00","S3_1":"1794139488.00","S3_2":"1254024469.00","S3_3":"2160953823.00","S4_1":"2277789180.00","S4_2":"2300335635.00","S4_3":"2278200530.00","S5_1":"1202008302.00","S5_2":"","S5_3":"2116946529.00"},{"Metabolite":"Thermopsoside, crotonoyl","B1":"2238969.00","B2":"","B3":"","P1":"","P2":"98578.00","P3":"","R1":"","R2":"","R3":"","S1_1":"41996728.00","S1_2":"109548927.00","S1_3":"59864197.00","S2_1":"283281108.00","S2_2":"276590433.00","S2_3":"227280901.00","S3_1":"92226232.00","S3_2":"76363098.00","S3_3":"141161508.00","S4_1":"140942304.00","S4_2":"149203653.00","S4_3":"153492871.00","S5_1":"59290583.00","S5_2":"41123707.00","S5_3":"112303468.00"},{"Metabolite":"2,2,4-TRIMETHYLPENTANE","B1":"149445455.00","B2":"58588898.00","B3":"24910179.00","P1":"","P2":"","P3":"","R1":"81603455.00","R2":"177774104.00","R3":"8596928.00","S1_1":"10288581.00","S1_2":"19561975.00","S1_3":"39592447.00","S2_1":"50032539.00","S2_2":"37955636.00","S2_3":"227945030.00","S3_1":"65370319.00","S3_2":"26005079.00","S3_3":"32835735.00","S4_1":"","S4_2":"34778196.00","S4_3":"36445461.00","S5_1":"26179380.00","S5_2":"21608192.00","S5_3":""},{"Metabolite":"1-Decylamine","B1":"56977867.00","B2":"21423494.00","B3":"","P1":"","P2":"","P3":"","R1":"323990.00","R2":"","R3":"","S1_1":"","S1_2":"79037026.00","S1_3":"834005.00","S2_1":"162822884.00","S2_2":"80344085.00","S2_3":"109933781.00","S3_1":"126480826.00","S3_2":"19007586.00","S3_3":"95835988.00","S4_1":"59029238.00","S4_2":"11667743.00","S4_3":"172280814.00","S5_1":"10928413.00","S5_2":"15965481.00","S5_3":"44212415.00"},{"Metabolite":"Cyclobutanecarboxylic acid, 1-amino-","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"3024160.00","S1_2":"7073864.00","S1_3":"1529032.00","S2_1":"8435316.00","S2_2":"12151796.00","S2_3":"10504065.00","S3_1":"8503703.00","S3_2":"5646496.00","S3_3":"6689291.00","S4_1":"6072683.00","S4_2":"9996142.00","S4_3":"9555179.00","S5_1":"5283240.00","S5_2":"1208882.00","S5_3":"9045634.00"},{"Metabolite":"Foramsulfuron","B1":"8338471.00","B2":"3121314.00","B3":"2382851.00","P1":"","P2":"","P3":"","R1":"2219829.00","R2":"922545.00","R3":"6710773.00","S1_1":"530740.00","S1_2":"","S1_3":"142663.00","S2_1":"39077135.00","S2_2":"3191665.00","S2_3":"4738190.00","S3_1":"680128.00","S3_2":"1133620.00","S3_3":"","S4_1":"2484742.00","S4_2":"664748.00","S4_3":"61175012.00","S5_1":"3342279.00","S5_2":"851074.00","S5_3":"1772095.00"},{"Metabolite":"1-NONENE","B1":"215054360.00","B2":"206096854.00","B3":"197002928.00","P1":"","P2":"","P3":"","R1":"","R2":"124063520.00","R3":"356218772.00","S1_1":"46560077.00","S1_2":"","S1_3":"56452399.00","S2_1":"209658361.00","S2_2":"205317782.00","S2_3":"175291529.00","S3_1":"124261412.00","S3_2":"96166802.00","S3_3":"155799677.00","S4_1":"187867902.00","S4_2":"153498512.00","S4_3":"155566207.00","S5_1":"65853783.00","S5_2":"56940932.00","S5_3":"165945294.00"},{"Metabolite":"Tritosulfuron","B1":"991644.00","B2":"5053601.00","B3":"119092.00","P1":"","P2":"236264.00","P3":"","R1":"1146036.00","R2":"230619.00","R3":"6821781.00","S1_1":"14253845.00","S1_2":"119665.00","S1_3":"20271987.00","S2_1":"185233.00","S2_2":"304044.00","S2_3":"1029787.00","S3_1":"","S3_2":"1998220.00","S3_3":"2050875.00","S4_1":"201057.00","S4_2":"5380196.00","S4_3":"1430888.00","S5_1":"8349980.00","S5_2":"","S5_3":""},{"Metabolite":"Methyl-Lyxofuranoside","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"87520848.00","S1_3":"39165022.00","S2_1":"1334871671.00","S2_2":"722555483.00","S2_3":"752769571.00","S3_1":"368901192.00","S3_2":"58479688650.00","S3_3":"476654667.00","S4_1":"587059285.00","S4_2":"630129775.00","S4_3":"638411594.00","S5_1":"","S5_2":"","S5_3":"413928096.00"},{"Metabolite":"1-Piperidinecarboxaldehyde, 2-(1-formyl-2-pyrrolidinyl)-","B1":"","B2":"","B3":"21842510.00","P1":"","P2":"","P3":"","R1":"123409152.00","R2":"126697116.00","R3":"133432175.00","S1_1":"","S1_2":"124818720.00","S1_3":"","S2_1":"","S2_2":"133927532.00","S2_3":"5794895.00","S3_1":"122389544.00","S3_2":"120151848.00","S3_3":"185663668.00","S4_1":"176623539.00","S4_2":"178230879.00","S4_3":"178947543.00","S5_1":"19529435.00","S5_2":"","S5_3":""},{"Metabolite":"TERT-PENTYLBENZENE","B1":"","B2":"203876.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"5992965.00","S1_1":"11178860.00","S1_2":"","S1_3":"14668739.00","S2_1":"","S2_2":"13549269.00","S2_3":"16827932.00","S3_1":"1587284.00","S3_2":"6440899.00","S3_3":"11826307.00","S4_1":"1750329.00","S4_2":"17289165.00","S4_3":"","S5_1":"","S5_2":"","S5_3":"698860.00"},{"Metabolite":"Benzoic acid, 4-(4-butylcyclohexyl)-, 2,3-dicyano-4-ethoxyphenyl ester","B1":"","B2":"8019981.00","B3":"10152034.00","P1":"","P2":"","P3":"","R1":"205848453.00","R2":"188868822.00","R3":"217827139.00","S1_1":"177368922.00","S1_2":"238954138.00","S1_3":"235204901.00","S2_1":"","S2_2":"","S2_3":"35591261.00","S3_1":"26092814.00","S3_2":"11226323.00","S3_3":"19912943.00","S4_1":"","S4_2":"15314258.00","S4_3":"14896412.00","S5_1":"8225591.00","S5_2":"2547328.00","S5_3":"14399971.00"},{"Metabolite":"Sulfurous acid, 2-ethylhexyl hexyl ester","B1":"340381067.00","B2":"316352654.00","B3":"101537678.00","P1":"","P2":"","P3":"","R1":"11173858.00","R2":"37651359.00","R3":"37851980.00","S1_1":"33534087.00","S1_2":"79860675.00","S1_3":"15031422.00","S2_1":"35746738.00","S2_2":"","S2_3":"","S3_1":"18462353.00","S3_2":"90846084.00","S3_3":"99622150.00","S4_1":"33313127.00","S4_2":"104120075.00","S4_3":"","S5_1":"","S5_2":"","S5_3":"107828302.00"},{"Metabolite":"Trimethylsilyl 2,2-dimethyl-3,6,9,12,15,18,21,24-octaoxa-2-silahexacosan-26-oate","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"28976063.00","S1_2":"26602375.00","S1_3":"","S2_1":"170077596.00","S2_2":"172308063.00","S2_3":"50192562.00","S3_1":"61986871.00","S3_2":"57278193.00","S3_3":"107254559.00","S4_1":"94423471.00","S4_2":"117809562.00","S4_3":"118877219.00","S5_1":"","S5_2":"29195967.00","S5_3":"22890857.00"},{"Metabolite":"Inositol","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"188231106.00","S1_2":"","S1_3":"","S2_1":"750863828.00","S2_2":"739717441.00","S2_3":"748561984.00","S3_1":"418643354.00","S3_2":"","S3_3":"527409682.00","S4_1":"546728822.00","S4_2":"559415432.00","S4_3":"543892594.00","S5_1":"293204365.00","S5_2":"","S5_3":"489922552.00"},{"Metabolite":"Heptadecanoic acid","B1":"27892091.00","B2":"28017670.00","B3":"34132336.00","P1":"","P2":"","P3":"","R1":"","R2":"16672460.00","R3":"","S1_1":"","S1_2":"456381705.00","S1_3":"242487635.00","S2_1":"","S2_2":"737258019.00","S2_3":"708894335.00","S3_1":"433432224.00","S3_2":"306073680.00","S3_3":"580619110.00","S4_1":"537128626.00","S4_2":"550035156.00","S4_3":"548676914.00","S5_1":"322645351.00","S5_2":"190616505.00","S5_3":"563663400.00"},{"Metabolite":"Phosphatidylcholine 16:0-22:5","B1":"","B2":"420851.00","B3":"7903422.00","P1":"","P2":"","P3":"","R1":"1667701.00","R2":"","R3":"104424.00","S1_1":"957764.00","S1_2":"715606.00","S1_3":"483216.00","S2_1":"","S2_2":"79676.00","S2_3":"945884.00","S3_1":"","S3_2":"","S3_3":"82821.00","S4_1":"406098.00","S4_2":"","S4_3":"66447.00","S5_1":"246033.00","S5_2":"136054.00","S5_3":""},{"Metabolite":"Bergamottin","B1":"","B2":"1442136.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"71261890.00","R3":"52915563.00","S1_1":"4269423.00","S1_2":"10340001.00","S1_3":"5260025.00","S2_1":"","S2_2":"","S2_3":"66708973.00","S3_1":"","S3_2":"","S3_3":"2722991.00","S4_1":"13904318.00","S4_2":"14522676.00","S4_3":"13916529.00","S5_1":"949454.00","S5_2":"4134159.00","S5_3":"12114116.00"},{"Metabolite":"N,N'-DIMETHYL-2,2'-BIPYRROLIDINE","B1":"","B2":"","B3":"","P1":"","P2":"1228955.00","P3":"1907297.00","R1":"","R2":"","R3":"","S1_1":"","S1_2":"13246473.00","S1_3":"3811553.00","S2_1":"4342214.00","S2_2":"","S2_3":"11033466.00","S3_1":"9116979.00","S3_2":"5294375.00","S3_3":"6786168.00","S4_1":"5375947.00","S4_2":"698686.00","S4_3":"5245085.00","S5_1":"8109876.00","S5_2":"","S5_3":"5662016.00"},{"Metabolite":"2,3,4-TRIMETHYLPENTANE","B1":"","B2":"31782887.00","B3":"7542402.00","P1":"","P2":"","P3":"","R1":"22318803.00","R2":"","R3":"82845594.00","S1_1":"","S1_2":"33408212.00","S1_3":"21329384.00","S2_1":"","S2_2":"107819165.00","S2_3":"28949160.00","S3_1":"","S3_2":"11562205.00","S3_3":"11514930.00","S4_1":"32994258.00","S4_2":"24932465.00","S4_3":"42201736.00","S5_1":"172874411.00","S5_2":"","S5_3":"20670024.00"},{"Metabolite":"N-Allyladenosine","B1":"4088768.00","B2":"2734845.00","B3":"6353161.00","P1":"","P2":"","P3":"","R1":"","R2":"2302167.00","R3":"1128546.00","S1_1":"9232829.00","S1_2":"23947790.00","S1_3":"12523070.00","S2_1":"29646040.00","S2_2":"4767717.00","S2_3":"1248754.00","S3_1":"","S3_2":"","S3_3":"40808404.00","S4_1":"","S4_2":"39352342.00","S4_3":"2401800.00","S5_1":"30874448.00","S5_2":"17525360.00","S5_3":"52611617.00"},{"Metabolite":"2,4-DIMETHYL-1-HEPTENE","B1":"41335593.00","B2":"80822826.00","B3":"119003278.00","P1":"","P2":"","P3":"","R1":"68382438.00","R2":"144896223.00","R3":"93767940.00","S1_1":"74162715.00","S1_2":"114110828.00","S1_3":"99827896.00","S2_1":"48915158.00","S2_2":"37594327.00","S2_3":"202243581.00","S3_1":"32914660.00","S3_2":"159983393.00","S3_3":"152873260.00","S4_1":"215719510.00","S4_2":"158897935.00","S4_3":"223643191.00","S5_1":"61799351.00","S5_2":"","S5_3":"128151497.00"},{"Metabolite":"1,3-Methanopentalene, octahydro-","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"696489348.00","S1_3":"355992510.00","S2_1":"15836259.00","S2_2":"17103377.00","S2_3":"17453240.00","S3_1":"41411375.00","S3_2":"8592434.00","S3_3":"4583792.00","S4_1":"19059227.00","S4_2":"18623041.00","S4_3":"18556623.00","S5_1":"13830167.00","S5_2":"5452408.00","S5_3":""},{"Metabolite":"Butanal, O-methyloxime","B1":"","B2":"1167704.00","B3":"1387674.00","P1":"","P2":"","P3":"","R1":"2133474.00","R2":"","R3":"","S1_1":"","S1_2":"","S1_3":"","S2_1":"56689049.00","S2_2":"57895434.00","S2_3":"","S3_1":"58079378.00","S3_2":"826572.00","S3_3":"68280294.00","S4_1":"67005983.00","S4_2":"48245554.00","S4_3":"66328643.00","S5_1":"26745445.00","S5_2":"","S5_3":"47044525.00"},{"Metabolite":"Octadecenoic acid_R1","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"369563935.00","R3":"39291913.00","S1_1":"","S1_2":"","S1_3":"905432484.00","S2_1":"1761649670.00","S2_2":"","S2_3":"1829834508.00","S3_1":"","S3_2":"651936574.00","S3_3":"1309833128.00","S4_1":"","S4_2":"1402351403.00","S4_3":"1415404205.00","S5_1":"724871895.00","S5_2":"406849028.00","S5_3":"1291679688.00"},{"Metabolite":"Octadecenoic acid_R2","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"372712425.00","R2":"","R3":"","S1_1":"55044660.00","S1_2":"148350605.00","S1_3":"77917296.00","S2_1":"133123610.00","S2_2":"136702824.00","S2_3":"143319377.00","S3_1":"72964945.00","S3_2":"34556980.00","S3_3":"","S4_1":"95105424.00","S4_2":"101272466.00","S4_3":"105104673.00","S5_1":"39061842.00","S5_2":"27350566.00","S5_3":"95293337.00"},{"Metabolite":"Isorhamnetin-3-O-rutinoside","B1":"","B2":"349752.00","B3":"","P1":"","P2":"","P3":"","R1":"2713101.00","R2":"903402.00","R3":"1062971.00","S1_1":"3991735.00","S1_2":"12900189.00","S1_3":"6039830.00","S2_1":"13583868.00","S2_2":"13743693.00","S2_3":"13878476.00","S3_1":"8513990.00","S3_2":"4921622.00","S3_3":"10078111.00","S4_1":"12140641.00","S4_2":"11550616.00","S4_3":"11616311.00","S5_1":"6498790.00","S5_2":"2926591.00","S5_3":"2345615.00"},{"Metabolite":"l-Leucine, N-methyl-N-(2-methoxyethoxycarbonyl)-, tetradecyl ester","B1":"","B2":"1478739.00","B3":"249379.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"14090509.00","S1_2":"","S1_3":"19713865.00","S2_1":"82290402.00","S2_2":"227376179.00","S2_3":"78795123.00","S3_1":"30862776.00","S3_2":"23823684.00","S3_3":"45336241.00","S4_1":"49232994.00","S4_2":"49159495.00","S4_3":"40988456.00","S5_1":"22502811.00","S5_2":"15159551.00","S5_3":"39671593.00"},{"Metabolite":"OCTADECANOIC ACID TRIMETHYLSILYL ESTER","B1":"","B2":"424101002.00","B3":"578329108.00","P1":"","P2":"","P3":"","R1":"","R2":"586139445.00","R3":"804669781.00","S1_1":"981300212.00","S1_2":"2669022542.00","S1_3":"1599567347.00","S2_1":"3239947430.00","S2_2":"3334518213.00","S2_3":"3495725406.00","S3_1":"2096836685.00","S3_2":"2444691029.00","S3_3":"2969182092.00","S4_1":"2774855896.00","S4_2":"2923019310.00","S4_3":"3019428510.00","S5_1":"1683217521.00","S5_2":"1921778188.00","S5_3":"2727501123.00"},{"Metabolite":"2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-propanol, 5-methoxy-2,2,8,8-tetramethyl-, acetate","B1":"52025829.00","B2":"","B3":"17971337.00","P1":"","P2":"","P3":"","R1":"","R2":"17755380.00","R3":"","S1_1":"","S1_2":"63258183.00","S1_3":"57124970.00","S2_1":"18032656.00","S2_2":"17743422.00","S2_3":"17671099.00","S3_1":"","S3_2":"","S3_3":"43513709.00","S4_1":"36743533.00","S4_2":"38620339.00","S4_3":"39115668.00","S5_1":"53091238.00","S5_2":"6306378.00","S5_3":"15382947.00"},{"Metabolite":"l-Alanine, N-ethoxycarbonyl-, undec-10-enyl ester","B1":"41598654.00","B2":"19681329.00","B3":"24663916.00","P1":"","P2":"","P3":"","R1":"45161696.00","R2":"44275086.00","R3":"52687919.00","S1_1":"31376418.00","S1_2":"","S1_3":"","S2_1":"29356823.00","S2_2":"149945605.00","S2_3":"38787357.00","S3_1":"","S3_2":"","S3_3":"47734260.00","S4_1":"50609650.00","S4_2":"51347409.00","S4_3":"144200714.00","S5_1":"61500335.00","S5_2":"7413475.00","S5_3":""},{"Metabolite":"Phosphatidylcholine 19:0-18:1","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"3743202.00","R3":"","S1_1":"3816204.00","S1_2":"4253989.00","S1_3":"5421957.00","S2_1":"4326677.00","S2_2":"4259541.00","S2_3":"4671809.00","S3_1":"1827786.00","S3_2":"1381257.00","S3_3":"","S4_1":"","S4_2":"","S4_3":"","S5_1":"1653567.00","S5_2":"622679.00","S5_3":"15812391.00"},{"Metabolite":"N4-Anisoyl-2'-deoxycytidine","B1":"166442979.00","B2":"182673409.00","B3":"238106291.00","P1":"","P2":"2656028.00","P3":"2823526.00","R1":"38485006.00","R2":"68640.00","R3":"24246245.00","S1_1":"155507715.00","S1_2":"379668538.00","S1_3":"205476625.00","S2_1":"555441871.00","S2_2":"558353821.00","S2_3":"548466491.00","S3_1":"352124343.00","S3_2":"250406101.00","S3_3":"438680997.00","S4_1":"458118184.00","S4_2":"471177654.00","S4_3":"460112168.00","S5_1":"267377975.00","S5_2":"150259095.00","S5_3":"434573669.00"},{"Metabolite":"Kinetin-9-riboside","B1":"13575394.00","B2":"20228296.00","B3":"23974681.00","P1":"","P2":"","P3":"","R1":"24310847.00","R2":"506273.00","R3":"22306142.00","S1_1":"8870858.00","S1_2":"18708304.00","S1_3":"22277707.00","S2_1":"31018782.00","S2_2":"31287780.00","S2_3":"32708156.00","S3_1":"21744594.00","S3_2":"14460824.00","S3_3":"28916092.00","S4_1":"6599627.00","S4_2":"28900936.00","S4_3":"29519931.00","S5_1":"15796640.00","S5_2":"10905205.00","S5_3":"37551687.00"},{"Metabolite":"2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-3-PYRIDINECARBOXAMIDE","B1":"9781925.00","B2":"10554519.00","B3":"13766953.00","P1":"","P2":"","P3":"","R1":"10899094.00","R2":"","R3":"","S1_1":"4594944.00","S1_2":"12149391.00","S1_3":"6513559.00","S2_1":"18156032.00","S2_2":"18685050.00","S2_3":"19223931.00","S3_1":"","S3_2":"","S3_3":"22742282.00","S4_1":"","S4_2":"21710602.00","S4_3":"","S5_1":"","S5_2":"4758353.00","S5_3":"214131.00"},{"Metabolite":"Eicosan-1-ol","B1":"","B2":"4783262.00","B3":"","P1":"","P2":"","P3":"","R1":"4860843.00","R2":"5100564.00","R3":"5786872.00","S1_1":"2984404.00","S1_2":"8496433.00","S1_3":"4607867.00","S2_1":"11026374.00","S2_2":"13334357.00","S2_3":"","S3_1":"8698203.00","S3_2":"5707437.00","S3_3":"10955580.00","S4_1":"11754687.00","S4_2":"11712219.00","S4_3":"11616934.00","S5_1":"5112795.00","S5_2":"2714464.00","S5_3":"8616878.00"},{"Metabolite":"Sphingomyelin d18:0-C23:0","B1":"4549297.00","B2":"158896.00","B3":"1767862.00","P1":"105155.00","P2":"152472.00","P3":"77056.00","R1":"914756.00","R2":"184033.00","R3":"135413.00","S1_1":"649208.00","S1_2":"1833056.00","S1_3":"988122.00","S2_1":"267189.00","S2_2":"4141105.00","S2_3":"1861969.00","S3_1":"246380.00","S3_2":"201076.00","S3_3":"7691564.00","S4_1":"310580.00","S4_2":"248832.00","S4_3":"242008.00","S5_1":"1535563.00","S5_2":"658105.00","S5_3":"120508.00"},{"Metabolite":"Phosphatidylethanolamine lyso 20:1","B1":"","B2":"16988797.00","B3":"22484733.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"5407690.00","S1_3":"1446159.00","S2_1":"6947559.00","S2_2":"7197657.00","S2_3":"6920560.00","S3_1":"5770296.00","S3_2":"","S3_3":"7430103.00","S4_1":"6910388.00","S4_2":"6986813.00","S4_3":"6827778.00","S5_1":"25567387.00","S5_2":"5436966.00","S5_3":"6074051.00"},{"Metabolite":"Phosphatidylcholine 18:0-20:0 / 16:0-22:0","B1":"114797.00","B2":"111360.00","B3":"170950.00","P1":"26171.00","P2":"","P3":"148444.00","R1":"","R2":"","R3":"1593603.00","S1_1":"153589.00","S1_2":"117335.00","S1_3":"437789.00","S2_1":"330935.00","S2_2":"450457.00","S2_3":"223484.00","S3_1":"","S3_2":"44470.00","S3_3":"6524853.00","S4_1":"1423298.00","S4_2":"718093.00","S4_3":"115536.00","S5_1":"63200.00","S5_2":"87421.00","S5_3":"429312.00"},{"Metabolite":"NAD+","B1":"56964.00","B2":"98205.00","B3":"334482.00","P1":"","P2":"","P3":"","R1":"66126.00","R2":"1000641.00","R3":"241711.00","S1_1":"88826.00","S1_2":"1361970.00","S1_3":"100323.00","S2_1":"5275517.00","S2_2":"554494.00","S2_3":"547143.00","S3_1":"1208143.00","S3_2":"","S3_3":"5240268.00","S4_1":"3203811.00","S4_2":"313988.00","S4_3":"755811.00","S5_1":"","S5_2":"","S5_3":"151988.00"},{"Metabolite":"2,3-DIMETHYLBUTANE","B1":"51038747.00","B2":"57886386.00","B3":"607988585.00","P1":"","P2":"752156.00","P3":"","R1":"30852116.00","R2":"255576824.00","R3":"","S1_1":"13589981.00","S1_2":"460064131.00","S1_3":"21750799.00","S2_1":"38498568.00","S2_2":"","S2_3":"","S3_1":"100496585.00","S3_2":"","S3_3":"135294024.00","S4_1":"78733242.00","S4_2":"","S4_3":"23019826.00","S5_1":"4312923.00","S5_2":"31974916.00","S5_3":""},{"Metabolite":"Haploperoside C Acetate","B1":"","B2":"","B3":"3674629.00","P1":"","P2":"","P3":"","R1":"6583069.00","R2":"3363491.00","R3":"430138.00","S1_1":"3240970.00","S1_2":"11578488.00","S1_3":"641319.00","S2_1":"43363554.00","S2_2":"","S2_3":"","S3_1":"19484551.00","S3_2":"","S3_3":"13571992.00","S4_1":"488845.00","S4_2":"27647505.00","S4_3":"31299671.00","S5_1":"","S5_2":"3977057.00","S5_3":""},{"Metabolite":"Heptane, 4-methylene-","B1":"3766405.00","B2":"42652046.00","B3":"29859281.00","P1":"","P2":"75655.00","P3":"","R1":"37634479.00","R2":"39735926.00","R3":"57492646.00","S1_1":"","S1_2":"66526945.00","S1_3":"3333382.00","S2_1":"87190662.00","S2_2":"","S2_3":"","S3_1":"23397899.00","S3_2":"24558955.00","S3_3":"16412790.00","S4_1":"40430870.00","S4_2":"31630778.00","S4_3":"110495386.00","S5_1":"21034440.00","S5_2":"","S5_3":"90748727.00"},{"Metabolite":"rubusoside","B1":"156825.00","B2":"273572.00","B3":"376549.00","P1":"","P2":"","P3":"","R1":"422324.00","R2":"","R3":"146738.00","S1_1":"123524.00","S1_2":"555172.00","S1_3":"158122.00","S2_1":"145533.00","S2_2":"79606.00","S2_3":"63020.00","S3_1":"","S3_2":"","S3_3":"","S4_1":"113630.00","S4_2":"368939.00","S4_3":"283909.00","S5_1":"69408.00","S5_2":"93923.00","S5_3":"400789.00"},{"Metabolite":"2,3-Dimethyl-5,6-dihydro-1,4-oxathiine","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"1775292.00","S1_2":"28616473.00","S1_3":"1879600.00","S2_1":"","S2_2":"83693262.00","S2_3":"88635981.00","S3_1":"1225400.00","S3_2":"","S3_3":"27396993.00","S4_1":"","S4_2":"122567295.00","S4_3":"1389876.00","S5_1":"76053413.00","S5_2":"","S5_3":"132028191.00"},{"Metabolite":"1-(2-(3-CYCLOHEXENYL)ETHYL)SILATRANE","B1":"211873428.00","B2":"236914828.00","B3":"309653492.00","P1":"","P2":"","P3":"","R1":"199453176.00","R2":"220924674.00","R3":"261820070.00","S1_1":"173796191.00","S1_2":"437504336.00","S1_3":"240670833.00","S2_1":"566414469.00","S2_2":"601590307.00","S2_3":"632335648.00","S3_1":"414144283.00","S3_2":"251405476.00","S3_3":"587911175.00","S4_1":"610009625.00","S4_2":"616381756.00","S4_3":"623412964.00","S5_1":"213147766.00","S5_2":"149660175.00","S5_3":"455382105.00"},{"Metabolite":"Phosphatidylcholine lyso 16:0","B1":"","B2":"295160.00","B3":"7227070.00","P1":"46398.00","P2":"65433.00","P3":"50150.00","R1":"","R2":"8796530.00","R3":"94266.00","S1_1":"","S1_2":"3716815.00","S1_3":"88308.00","S2_1":"7781690.00","S2_2":"9880130.00","S2_3":"9180990.00","S3_1":"512137.00","S3_2":"12105618.00","S3_3":"1563237.00","S4_1":"7791640.00","S4_2":"3836322.00","S4_3":"133602.00","S5_1":"223977.00","S5_2":"55743.00","S5_3":"59583.00"},{"Metabolite":"Benzenesulfonamide, N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-4-methoxy-3-methyl-","B1":"","B2":"","B3":"15125388.00","P1":"","P2":"","P3":"","R1":"","R2":"16549127.00","R3":"20760066.00","S1_1":"","S1_2":"31813817.00","S1_3":"16277638.00","S2_1":"","S2_2":"","S2_3":"31848269.00","S3_1":"45146523.00","S3_2":"24080318.00","S3_3":"","S4_1":"","S4_2":"78451648.00","S4_3":"39596152.00","S5_1":"16275359.00","S5_2":"6589622.00","S5_3":"21314521.00"},{"Metabolite":"N-Acetylethylenediamine","B1":"40456903.00","B2":"42330558.00","B3":"13800422.00","P1":"","P2":"","P3":"","R1":"41883621.00","R2":"3971532.00","R3":"","S1_1":"11403092.00","S1_2":"","S1_3":"16293812.00","S2_1":"3096261.00","S2_2":"11252760.00","S2_3":"64645228.00","S3_1":"","S3_2":"28194987.00","S3_3":"7604050.00","S4_1":"48702340.00","S4_2":"8099817.00","S4_3":"52365065.00","S5_1":"","S5_2":"12532864.00","S5_3":"45189741.00"},{"Metabolite":"Pipecolic acid, N-hexyloxycarbonyl-, heptadecyl ester","B1":"","B2":"4271980.00","B3":"5870698.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"249831.00","S1_2":"","S1_3":"","S2_1":"3630095.00","S2_2":"3916363.00","S2_3":"5932976.00","S3_1":"2834545.00","S3_2":"1709169.00","S3_3":"3374757.00","S4_1":"4050215.00","S4_2":"3619124.00","S4_3":"5025470.00","S5_1":"2051549.00","S5_2":"","S5_3":""},{"Metabolite":"HENEICOSANOIC ACID TRIMETHYLSILYL ESTER","B1":"","B2":"13197239.00","B3":"17119294.00","P1":"","P2":"","P3":"","R1":"","R2":"6114043.00","R3":"","S1_1":"102141615.00","S1_2":"325353262.00","S1_3":"154774286.00","S2_1":"396987229.00","S2_2":"421740393.00","S2_3":"444603563.00","S3_1":"325630755.00","S3_2":"195223970.00","S3_3":"389965467.00","S4_1":"431512239.00","S4_2":"422808102.00","S4_3":"427548349.00","S5_1":"219721978.00","S5_2":"104205012.00","S5_3":"386676601.00"},{"Metabolite":"6-Methyl-2-(4-methylphenyl)-7-(3,4-dimethylphenylmethyl)indolizine","B1":"177044365.00","B2":"217351133.00","B3":"288024199.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"140922669.00","S1_2":"353851435.00","S1_3":"192966988.00","S2_1":"397624729.00","S2_2":"413482740.00","S2_3":"441369925.00","S3_1":"337987680.00","S3_2":"219270133.00","S3_3":"405775974.00","S4_1":"436842938.00","S4_2":"440087832.00","S4_3":"435752641.00","S5_1":"246273018.00","S5_2":"136703629.00","S5_3":"402036391.00"},{"Metabolite":"Man6GlcNAc-VI","B1":"16208905.00","B2":"21882000.00","B3":"29815690.00","P1":"","P2":"","P3":"305596.00","R1":"19331169.00","R2":"","R3":"31175682.00","S1_1":"45659149.00","S1_2":"107028131.00","S1_3":"62086271.00","S2_1":"102869838.00","S2_2":"111339435.00","S2_3":"118705857.00","S3_1":"76885152.00","S3_2":"53011983.00","S3_3":"91075776.00","S4_1":"82150218.00","S4_2":"77913101.00","S4_3":"78155670.00","S5_1":"64466851.00","S5_2":"30483809.00","S5_3":"79993225.00"},{"Metabolite":"1,8-cis-Undecadien-5-yne 3,7-bis-trimethylsilyl ether","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"50625985.00","R2":"4947069.00","R3":"","S1_1":"51821887.00","S1_2":"87259864.00","S1_3":"71827074.00","S2_1":"746075233.00","S2_2":"103344600.00","S2_3":"106529280.00","S3_1":"","S3_2":"27988757.00","S3_3":"","S4_1":"76165584.00","S4_2":"76323917.00","S4_3":"71521687.00","S5_1":"","S5_2":"","S5_3":"56203814.00"},{"Metabolite":"Rubone","B1":"480943.00","B2":"2331450.00","B3":"2395086.00","P1":"64046.00","P2":"55767.00","P3":"","R1":"","R2":"171802.00","R3":"192597.00","S1_1":"249628.00","S1_2":"95116.00","S1_3":"149398.00","S2_1":"9921695.00","S2_2":"4304396.00","S2_3":"237383.00","S3_1":"2153352.00","S3_2":"","S3_3":"922539.00","S4_1":"3386073.00","S4_2":"1628268.00","S4_3":"5962991.00","S5_1":"","S5_2":"121236.00","S5_3":""},{"Metabolite":"N4-Acetylsulfamethazine","B1":"55141.00","B2":"80872.00","B3":"93575.00","P1":"43569.00","P2":"34552.00","P3":"","R1":"2209159257.00","R2":"","R3":"2482916.00","S1_1":"574988.00","S1_2":"199309.00","S1_3":"2514712.00","S2_1":"351672.00","S2_2":"403624.00","S2_3":"638999.00","S3_1":"185810.00","S3_2":"99866.00","S3_3":"4747295.00","S4_1":"","S4_2":"10842395.00","S4_3":"104807.00","S5_1":"11897559.00","S5_2":"","S5_3":"376307.00"},{"Metabolite":"Phosphatidylcholine 14:0-16:0","B1":"96060.00","B2":"152018.00","B3":"","P1":"","P2":"65933.00","P3":"","R1":"93623.00","R2":"87574.00","R3":"88599.00","S1_1":"2906456.00","S1_2":"120856.00","S1_3":"3496763.00","S2_1":"2954617.00","S2_2":"2325203.00","S2_3":"2223905.00","S3_1":"724800.00","S3_2":"105541.00","S3_3":"1333667.00","S4_1":"142891.00","S4_2":"1777843.00","S4_3":"1541402.00","S5_1":"503493.00","S5_2":"209499.00","S5_3":""},{"Metabolite":"Phosphatidylethanolamine alkenyl 18:0-22:1","B1":"","B2":"","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"1498406.00","R3":"","S1_1":"4160357.00","S1_2":"5230039.00","S1_3":"2812837.00","S2_1":"3848220.00","S2_2":"4292630.00","S2_3":"4539273.00","S3_1":"1793327.00","S3_2":"","S3_3":"","S4_1":"2800881.00","S4_2":"13806149.00","S4_3":"2961779.00","S5_1":"","S5_2":"","S5_3":"1606810.00"},{"Metabolite":"Octaethylene glycol","B1":"58120125.00","B2":"","B3":"294866950.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"","S1_2":"","S1_3":"134479887.00","S2_1":"583566605.00","S2_2":"594467892.00","S2_3":"299198840.00","S3_1":"","S3_2":"140209049.00","S3_3":"475729486.00","S4_1":"319738320.00","S4_2":"294889765.00","S4_3":"59108412.00","S5_1":"278187154.00","S5_2":"55561256.00","S5_3":""},{"Metabolite":"Ethylamine, N,N-dinonyl-2-(2-thiophenyl)-","B1":"1977115.00","B2":"846169.00","B3":"3097906.00","P1":"","P2":"","P3":"","R1":"12817843.00","R2":"19305730.00","R3":"23633122.00","S1_1":"8260864.00","S1_2":"22732350.00","S1_3":"12627215.00","S2_1":"","S2_2":"612206.00","S2_3":"3169006.00","S3_1":"","S3_2":"","S3_3":"1206959.00","S4_1":"1024721.00","S4_2":"2246918.00","S4_3":"1104705.00","S5_1":"755662.00","S5_2":"2084003.00","S5_3":"3479494.00"},{"Metabolite":"Leu-Leu-Tyr","B1":"473924.00","B2":"130152.00","B3":"264107.00","P1":"94196.00","P2":"","P3":"","R1":"202011.00","R2":"1723283.00","R3":"462202.00","S1_1":"337178.00","S1_2":"142715.00","S1_3":"121670.00","S2_1":"104193.00","S2_2":"123082.00","S2_3":"373158.00","S3_1":"1223988.00","S3_2":"665854.00","S3_3":"152699.00","S4_1":"1466055.00","S4_2":"","S4_3":"542423.00","S5_1":"188051.00","S5_2":"45820.00","S5_3":"310327.00"},{"Metabolite":"4-Coumaroylcholine","B1":"2085404.00","B2":"","B3":"55828013.00","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"2137629.00","S1_1":"3094385.00","S1_2":"9460722.00","S1_3":"","S2_1":"","S2_2":"9547628.00","S2_3":"9540889.00","S3_1":"7735466.00","S3_2":"12194645.00","S3_3":"","S4_1":"11117095.00","S4_2":"11711902.00","S4_3":"11590381.00","S5_1":"290730562.00","S5_2":"3591361.00","S5_3":""},{"Metabolite":"5-methoxypodophyllotoxin","B1":"114697.00","B2":"53431.00","B3":"137951.00","P1":"","P2":"42042.00","P3":"131476.00","R1":"142311.00","R2":"2187149.00","R3":"269265.00","S1_1":"120561.00","S1_2":"3521013.00","S1_3":"195130.00","S2_1":"","S2_2":"136710.00","S2_3":"83302.00","S3_1":"268105.00","S3_2":"255453.00","S3_3":"207638.00","S4_1":"662793.00","S4_2":"1399766.00","S4_3":"253744.00","S5_1":"118359.00","S5_2":"117955.00","S5_3":"2046480.00"},{"Metabolite":"Glucomalcomiin","B1":"","B2":"143461.00","B3":"111577.00","P1":"67773.00","P2":"68194.00","P3":"","R1":"158794.00","R2":"416402.00","R3":"109304.00","S1_1":"161688.00","S1_2":"","S1_3":"122676.00","S2_1":"715853.00","S2_2":"500205.00","S2_3":"163865.00","S3_1":"70171.00","S3_2":"242936.00","S3_3":"362620.00","S4_1":"","S4_2":"122388.00","S4_3":"72892.00","S5_1":"54470.00","S5_2":"68765.00","S5_3":"63288.00"},{"Metabolite":"1,3-Dipentyl-heptabarbital","B1":"","B2":"341806.00","B3":"","P1":"","P2":"","P3":"","R1":"","R2":"","R3":"","S1_1":"4289730.00","S1_2":"19891996.00","S1_3":"10424899.00","S2_1":"8056879.00","S2_2":"22031038.00","S2_3":"23779931.00","S3_1":"42236765.00","S3_2":"23521448.00","S3_3":"8828917.00","S4_1":"7174292.00","S4_2":"5962898.00","S4_3":"20308344.00","S5_1":"3923750.00","S5_2":"6955253.00","S5_3":"22008210.00"},{"Metabolite":"Sissotrine","B1":"","B2":"699126.00","B3":"","P1":"76057.00","P2":"47713.00","P3":"80074.00","R1":"","R2":"","R3":"","S1_1":"511255.00","S1_2":"","S1_3":"508794.00","S2_1":"","S2_2":"1093982.00","S2_3":"91398.00","S3_1":"85009.00","S3_2":"644384.00","S3_3":"5159910.00","S4_1":"293808.00","S4_2":"76633.00","S4_3":"151622.00","S5_1":"1386723.00","S5_2":"87449.00","S5_3":"85675.00"},{"Metabolite":"Phosphatidylcholine 15:0-16:0","B1":"","B2":"174140.00","B3":"120653.00","P1":"","P2":"34516.00","P3":"","R1":"","R2":"117390.00","R3":"","S1_1":"102933.00","S1_2":"93748.00","S1_3":"7235012.00","S2_1":"16427273.00","S2_2":"3255147.00","S2_3":"22313888.00","S3_1":"12306037.00","S3_2":"8810322.00","S3_3":"265757.00","S4_1":"229761.00","S4_2":"324515.00","S4_3":"","S5_1":"80610.00","S5_2":"43321.00","S5_3":"13650813.00"},{"Metabolite":"Ajmaline","B1":"","B2":"","B3":"","P1":"60396.00","P2":"","P3":"","R1":"","R2":"","R3":"65198.00","S1_1":"395630.00","S1_2":"2643668.00","S1_3":"180228.00","S2_1":"80857.00","S2_2":"1108666.00","S2_3":"187927.00","S3_1":"","S3_2":"91974.00","S3_3":"","S4_1":"586898.00","S4_2":"52302.00","S4_3":"","S5_1":"46881.00","S5_2":"160173.00","S5_3":"690590.00"},{"Metabolite":"N4-Acetylsulfadimethoxine","B1":"","B2":"","B3":"","P1":"51601.00","P2":"","P3":"","R1":"1160923.00","R2":"49627.00","R3":"","S1_1":"93845.00","S1_2":"","S1_3":"","S2_1":"","S2_2":"1900883.00","S2_3":"2486815.00","S3_1":"62424.00","S3_2":"516245.00","S3_3":"676563.00","S4_1":"","S4_2":"","S4_3":"1853885.00","S5_1":"125135.00","S5_2":"60978.00","S5_3":"506082.00"}],

"Metabolites":[{"Metabolite":"S-Adenosylmethionine","retention time":"16.747658","quantified m/z":"250.139145","PubChem ID":"56593143","KEGG I":"C00019","InChIKey":"MEFKEPWMEQBLKI-AIRLBKTGSA-N","ChEBI":"CHEBI:67040","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"S-Adenosylmethionine","Derivatization":"No"},{"Metabolite":"AMP","retention time":"9.2299722","quantified m/z":"84.093399","PubChem ID":"6083","KEGG I":"C00020","InChIKey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","ChEBI":"CHEBI:16027","LipidMAPS":"","Human Metabolome Database":"HMDB00045","Library Hit Name":"AMP","Derivatization":"No"},{"Metabolite":"S-Adenosyl-L-homocysteine","retention time":"11.955919","quantified m/z":"170.099533","PubChem ID":"25246222","KEGG I":"C00021","InChIKey":"ZJUKTBDSGOFHSH-WFMPWKQPSA-N","ChEBI":"CHEBI:16680","LipidMAPS":"","Human Metabolome Database":"HMDB00939","Library Hit Name":"S-Adenosyl-L-homocysteine","Derivatization":"No"},{"Metabolite":"Glucose","retention time":"20.198846","quantified m/z":"73.046822","PubChem ID":"5793","KEGG I":"C00031","InChIKey":"WQZGKKKJIJFFOK-GASJEMHNSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"HMDB00122","Library Hit Name":"M000040_A191001-101-xxx_NA_1842,28_TRUE_MDN35_ALK_Glucose (1MEOX) (5TMS) BP","Derivatization":"Yes"},{"Metabolite":"Alanine","retention time":"13.195396","quantified m/z":"188.12854","PubChem ID":"5950","KEGG I":"C00041","InChIKey":"QNAYBMKLOCPYGJ-REOHCLBHSA-N","ChEBI":"CHEBI:16977","LipidMAPS":"","Human Metabolome Database":"HMDB00161","Library Hit Name":"M000026_A138002-101-xxx_NA_0_TRUE_MDN35_ALK_Alanine (3TMS)","Derivatization":"Yes"},{"Metabolite":"Lysine","retention time":"20.046156","quantified m/z":"156.120331","PubChem ID":"5962","KEGG I":"C00047","InChIKey":"KDXKERNSBIXSRK-YFKPBYRVSA-N","ChEBI":"CHEBI:18019","LipidMAPS":"","Human Metabolome Database":"HMDB00182","Library Hit Name":"M000014_A192003-101-xxx_NA_1881,21_TRUE_MDN35_ALK_Lysine (4TMS)","Derivatization":"Yes"},{"Metabolite":"Formic acid","retention time":"8.3767086","quantified m/z":"103.021027","PubChem ID":"18971002","KEGG I":"C00058","InChIKey":"BDAGIHXWWSANSR-UHFFFAOYSA-N","ChEBI":"CHEBI:15904","LipidMAPS":"","Human Metabolome Database":"HMDB00142","Library Hit Name":"Formic acid, TMS derivative","Derivatization":"Yes"},{"Metabolite":"Arginine","retention time":"18.738666","quantified m/z":"157.11557","PubChem ID":"28782","KEGG I":"C00062","InChIKey":"ODKSFYDXXFIFQN-BYPYZUCNSA-N","ChEBI":"CHEBI:16467","LipidMAPS":"","Human Metabolome Database":"HMDB00517","Library Hit Name":"M000835_A183001-101-xxx_NA_1858,42_TRUE_MDN35_ALK_Arginine [-NH3] (3TMS)","Derivatization":"Yes"},{"Metabolite":"Serine","retention time":"12.959196","quantified m/z":"204.123535","PubChem ID":"5951","KEGG I":"C00065","InChIKey":"MTCFGRXMJLQNBG-REOHCLBHSA-N","ChEBI":"CHEBI:17115","LipidMAPS":"","Human Metabolome Database":"HMDB00187","Library Hit Name":"Serine, 3TMS derivative","Derivatization":"Yes"},{"Metabolite":"Tryptophan","retention time":"24.328219","quantified m/z":"202.104477","PubChem ID":"6305","KEGG I":"C00078","InChIKey":"QIVBCDIJIAJPQS-VIFPVBQESA-N","ChEBI":"CHEBI:16828","LipidMAPS":"","Human Metabolome Database":"HMDB00929","Library Hit Name":"Tryptophan, 3TMS derivative","Derivatization":"Yes"},{"Metabolite":"Phenylalanine","retention time":"16.59048","quantified m/z":"218.102646","PubChem ID":"6140","KEGG I":"C00079","InChIKey":"COLNVLDHVKWLRT-QMMMGPOBSA-N","ChEBI":"CHEBI:17295","LipidMAPS":"","Human Metabolome Database":"HMDB00159","Library Hit Name":"L-Phenylalanine, 2TMS derivative","Derivatization":"Yes"},{"Metabolite":"Urea","retention time":"11.22097","quantified m/z":"189.087418","PubChem ID":"1176","KEGG I":"C00086","InChIKey":"XSQUKJJJFZCRTK-UHFFFAOYSA-N","ChEBI":"CHEBI:16199","LipidMAPS":"","Human Metabolome Database":"HMDB00294","Library Hit Name":"M000364_A127002-101-xxx_NA_0_TRUE_MDN35_ALK_Urea (2TMS)","Derivatization":"Yes"},{"Metabolite":"5-Phosphorylribose 1-pyrophosphate","retention time":"28.051137","quantified m/z":"152.062088","PubChem ID":"126970134","KEGG I":"C00119","InChIKey":"PQGCEDQWHSBAJP-TXICZTDVSA-N","ChEBI":"undefined","LipidMAPS":"","Human Metabolome Database":"HMDB00280","Library Hit Name":"5-Phosphorylribose 1-pyrophosphate","Derivatization":"No"},{"Metabolite":"Biotin","retention time":"13.3993","quantified m/z":"227.121231","PubChem ID":"171548","KEGG I":"C00120","InChIKey":"YBJHBAHKTGYVGT-ZKWXMUAHSA-N","ChEBI":"CHEBI:15956","LipidMAPS":"","Human Metabolome Database":"HMDB00030","Library Hit Name":"Biotin","Derivatization":"No"},{"Metabolite":"Histidine","retention time":"23.396334","quantified m/z":"326.189667","PubChem ID":"6274","KEGG I":"C00135","InChIKey":"HNDVDQJCIGZPNO-YFKPBYRVSA-N","ChEBI":"CHEBI:15971","LipidMAPS":"","Human Metabolome Database":"HMDB00177","Library Hit Name":"M000039_A215003-101-xxx_NA_2243,99_TRUE_MDN35_ALK_Histidine (4TMS)","Derivatization":"Yes"},{"Metabolite":"Proline","retention time":"15.986424","quantified m/z":"73.046822","PubChem ID":"145742","KEGG I":"C00148","InChIKey":"ONIBWKKTOPOVIA-BYPYZUCNSA-N","ChEBI":"CHEBI:17203","LipidMAPS":"","Human Metabolome Database":"HMDB00162","Library Hit Name":"M000029_A159001-101-xxx_NA_1704,66_TRUE_MDN35_ALK_Proline [+CO2] (2TMS)","Derivatization":"Yes"},{"Metabolite":"Citric acid","retention time":"18.721357","quantified m/z":"273.097443","PubChem ID":"19782904","KEGG I":"C00158","InChIKey":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","ChEBI":"CHEBI:30769","LipidMAPS":"","Human Metabolome Database":"HMDB00094","Library Hit Name":"M000069_A182004-101-xxx_NA_0_TRUE_MDN35_ALK_Citric acid (4TMS)","Derivatization":"Yes"},{"Metabolite":"Benzoic Acid","retention time":"11.623596","quantified m/z":"179.052246","PubChem ID":"20144841","KEGG I":"C00180","InChIKey":"WPYMKLBDIGXBTP-UHFFFAOYSA-N","ChEBI":"CHEBI:30746","LipidMAPS":"","Human Metabolome Database":"HMDB01870","Library Hit Name":"Benzoic Acid, TMS derivative","Derivatization":"Yes"},{"Metabolite":"Valine","retention time":"11.073431","quantified m/z":"144.120316","PubChem ID":"6287","KEGG I":"C00183","InChIKey":"KZSNJWFQEVHDMF-BYPYZUCNSA-N","ChEBI":"CHEBI:16414","LipidMAPS":"","Human Metabolome Database":"HMDB00883","Library Hit Name":"Valine, 2TMS derivative","Derivatization":"Yes"},{"Metabolite":"Threonine","retention time":"13.357066","quantified m/z":"218.139038","PubChem ID":"6288","KEGG I":"C00188","InChIKey":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","ChEBI":"CHEBI:16857","LipidMAPS":"","Human Metabolome Database":"HMDB00167","Library Hit Name":"M000016_A140001-101-xxx_NA_0_TRUE_MDN35_ALK_Threonine (3TMS)","Derivatization":"Yes"},{"Metabolite":"Hydroxylamine","retention time":"9.8991101","quantified m/z":"73.046783","PubChem ID":"787","KEGG I":"C00192","InChIKey":"AVXURJPOCDRRFD-UHFFFAOYSA-N","ChEBI":"CHEBI:15429","LipidMAPS":"","Human Metabolome Database":"HMDB03338","Library Hit Name":"M000416_A110002-101-xxx_NA_0_TRUE_MDN35_ALK_Hydroxylamine (3TMS)","Derivatization":"Yes"},{"Metabolite":"Thymidine","retention time":"14.681869","quantified m/z":"124.112137","PubChem ID":"5789","KEGG I":"C00214","InChIKey":"IQFYYKKMVGJFEH-XLPZGREQSA-N","ChEBI":"CHEBI:17748","LipidMAPS":"","Human Metabolome Database":"HMDB00273","Library Hit Name":"Thymidine","Derivatization":"No"},{"Metabolite":"Taurine","retention time":"17.158538","quantified m/z":"326.109253","PubChem ID":"1123","KEGG I":"C00245","InChIKey":"XOAAWQZATWQOTB-UHFFFAOYSA-N","ChEBI":"CHEBI:15891","LipidMAPS":"","Human Metabolome Database":"HMDB00251","Library Hit Name":"Taurine, 3TMS derivative","Derivatization":"Yes"},{"Metabolite":"Hexadecanoic acid","retention time":"21.43162","quantified m/z":"117.03672","PubChem ID":"985","KEGG I":"C00249","InChIKey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","ChEBI":"CHEBI:15756","LipidMAPS":"LMFA01010001","Human Metabolome Database":"HMDB00220","Library Hit Name":"M000483_A205001-101-xxx_NA_2082,86_TRUE_MDN35_ALK_Hexadecanoic acid (1TMS)","Derivatization":"Yes"},{"Metabolite":"Isomaltose","retention time":"27.961322","quantified m/z":"342.996613","PubChem ID":"126963629","KEGG I":"C00252","InChIKey":"DLRVVLDZNNYCBX-RTPHMHGBSA-N","ChEBI":"CHEBI:28189","LipidMAPS":"","Human Metabolome Database":"HMDB02923","Library Hit Name":"Isomaltose","Derivatization":"No"},{"Metabolite":"Homoserine","retention time":"14.598751","quantified m/z":"232.118378","PubChem ID":"12647","KEGG I":"C00263","InChIKey":"UKAUYVFTDYCKQA-VKHMYHEASA-N","ChEBI":"CHEBI:15699","LipidMAPS":"","Human Metabolome Database":"HMDB00719","Library Hit Name":"M000266_A147009-101-xxx_NA_0_TRUE_MDN35_ALK_Homoserine, beta-, DL- (3TMS)","Derivatization":"Yes"},{"Metabolite":"Uric acid","retention time":"22.403852","quantified m/z":"441.162506","PubChem ID":"1175","KEGG I":"C00366","InChIKey":"LEHOTFFKMJEONL-UHFFFAOYSA-N","ChEBI":"CHEBI:17775","LipidMAPS":"","Human Metabolome Database":"HMDB00289","Library Hit Name":"M000699_A211006-101-xxx_NA_0_TRUE_MDN35_ALK_Uric acid (4TMS)","Derivatization":"Yes"},{"Metabolite":"trans-Zeatin","retention time":"20.32687","quantified m/z":"218.102646","PubChem ID":"449093","KEGG I":"C00371","InChIKey":"UZKQTCBAMSWPJD-FARCUNLSSA-N","ChEBI":"CHEBI:15333","LipidMAPS":"","Human Metabolome Database":"HMDB12204","Library Hit Name":"trans-Zeatin","Derivatization":"No"},{"Metabolite":"Guanosine","retention time":"18.262892","quantified m/z":"203.143204","PubChem ID":"6802","KEGG I":"C00387","InChIKey":"NYHBQMYGNKIUIF-UUOKFMHZSA-N","ChEBI":"CHEBI:16750","LipidMAPS":"","Human Metabolome Database":"HMDB00133","Library Hit Name":"Guanosine","Derivatization":"No"},{"Metabolite":"Isoleucine","retention time":"12.119145","quantified m/z":"158.135941","PubChem ID":"6306","KEGG I":"C00407","InChIKey":"AGPKZVBTJJNPAG-WHFBIAKZSA-N","ChEBI":"CHEBI:17191","LipidMAPS":"LMFA01100047","Human Metabolome Database":"HMDB00172","Library Hit Name":"Isoleucine, 2TMS derivative","Derivatization":"Yes"},{"Metabolite":"5-Aminovaleric acid","retention time":"9.2793711","quantified m/z":"116.070679","PubChem ID":"138","KEGG I":"C00431","InChIKey":"JJMDCOVWQOJGCB-UHFFFAOYSA-N","ChEBI":"CHEBI:15887","LipidMAPS":"LMFA01100040","Human Metabolome Database":"HMDB03355","Library Hit Name":"5-Aminovaleric acid","Derivatization":"No"},{"Metabolite":"Sisomicin","retention time":"21.296892","quantified m/z":"243.210754","PubChem ID":"36119","KEGG I":"C00494","InChIKey":"URWAJWIAIPFPJE-YFMIWBNJSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sisomicin","Derivatization":"No"},{"Metabolite":"Allantoic acid","retention time":"26.807171","quantified m/z":"60.044426","PubChem ID":"203","KEGG I":"C00499","InChIKey":"NUCLJNSWZCHRKL-UHFFFAOYSA-N","ChEBI":"CHEBI:30837","LipidMAPS":"","Human Metabolome Database":"HMDB01209","Library Hit Name":"Allantoic acid","Derivatization":"No"},{"Metabolite":"Folic acid","retention time":"29.506176","quantified m/z":"295.103119","PubChem ID":"6037","KEGG I":"C00504","InChIKey":"OVBPIULPVIDEAO-LBPRGKRZSA-N","ChEBI":"CHEBI:27470","LipidMAPS":"","Human Metabolome Database":"HMDB00121","Library Hit Name":"Folic acid","Derivatization":"No"},{"Metabolite":"Cystathionine","retention time":"57.795647","quantified m/z":"196.991714","PubChem ID":"4083111","KEGG I":"C00542","InChIKey":"ILRYLPWNYFXEMH-WHFBIAKZSA-N","ChEBI":"CHEBI:17755","LipidMAPS":"","Human Metabolome Database":"HMDB00099","Library Hit Name":"Cystathionine","Derivatization":"No"},{"Metabolite":"Phosphoramidon","retention time":"37.710963","quantified m/z":"378.050079","PubChem ID":"445114","KEGG I":"C00563","InChIKey":"ZPHBZEQOLSRPAK-XLCYBJAPSA-N","ChEBI":"CHEBI:45353","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphoramidon","Derivatization":"No"},{"Metabolite":"Cholic acid","retention time":"30.404348","quantified m/z":"87.044167","PubChem ID":"221493","KEGG I":"C00695","InChIKey":"BHQCQFFYRZLCQQ-OELDTZBJSA-N","ChEBI":"CHEBI:16359","LipidMAPS":"LMST04010001","Human Metabolome Database":"HMDB00619","Library Hit Name":"Cholic acid","Derivatization":"No"},{"Metabolite":"Spermine","retention time":"23.789319","quantified m/z":"117.03672","PubChem ID":"1103","KEGG I":"C00750","InChIKey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","ChEBI":"CHEBI:15746","LipidMAPS":"","Human Metabolome Database":"HMDB01256","Library Hit Name":"Spermine","Derivatization":"No"},{"Metabolite":"Cortisone","retention time":"34.904182","quantified m/z":"361.167938","PubChem ID":"222786","KEGG I":"C00762","InChIKey":"MFYSYFVPBJMHGN-ZPOLXVRWSA-N","ChEBI":"CHEBI:16962","LipidMAPS":"LMST02030090","Human Metabolome Database":"HMDB02802","Library Hit Name":"Cortisone","Derivatization":"No"},{"Metabolite":"Sinapine","retention time":"16.071128","quantified m/z":"251.146271","PubChem ID":"5280385","KEGG I":"C00933","InChIKey":"HUJXHFRXWWGYQH-UHFFFAOYSA-O","ChEBI":"CHEBI:16353","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sinapine","Derivatization":"No"},{"Metabolite":"Orotidine 5'-monophosphate","retention time":"28.68884","quantified m/z":"131.076111","PubChem ID":"160617","KEGG I":"C01103","InChIKey":"KYOBSHFOBAOFBF-XVFCMESISA-N","ChEBI":"CHEBI:15842","LipidMAPS":"","Human Metabolome Database":"HMDB00218","Library Hit Name":"Orotidine 5'-monophosphate","Derivatization":"No"},{"Metabolite":"OCTANE","retention time":"9.7598933","quantified m/z":"43.054153","PubChem ID":"356","KEGG I":"C01387","InChIKey":"TVMXDCGIABBOFY-UHFFFAOYSA-N","ChEBI":"CHEBI:17590","LipidMAPS":"LMFA11000002","Human Metabolome Database":"HMDB01485","Library Hit Name":"OCTANE","Derivatization":"No"},{"Metabolite":"Lactic acid","retention time":"8.9425573","quantified m/z":"147.065613","PubChem ID":"19789253","KEGG I":"C01432","InChIKey":"JVTAAEKCZFNVCJ-UHFFFAOYSA-N","ChEBI":"CHEBI:78320","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"M000100_A105001-101-xxx_NA_0_TRUE_MDN35_ALK_Lactic acid (2TMS)","Derivatization":"Yes"},{"Metabolite":"Salicin","retention time":"10.572734","quantified m/z":"87.044167","PubChem ID":"439503","KEGG I":"C01451","InChIKey":"NGFMICBWJRZIBI-UJPOAAIJSA-N","ChEBI":"CHEBI:17814","LipidMAPS":"","Human Metabolome Database":"HMDB03546","Library Hit Name":"Salicin","Derivatization":"No"},{"Metabolite":"Tylosin","retention time":"20.18947","quantified m/z":"112.124756","PubChem ID":"5280440","KEGG I":"C01457","InChIKey":"WBPYTXDJUQJLPQ-VMXQISHHSA-N","ChEBI":"CHEBI:17658","LipidMAPS":"LMPK04000004","Human Metabolome Database":"","Library Hit Name":"Tylosin","Derivatization":"No"},{"Metabolite":"Naproxen","retention time":"22.520617","quantified m/z":"243.119995","PubChem ID":"156391","KEGG I":"C01517","InChIKey":"CMWTZPSULFXXJA-VIFPVBQESA-N","ChEBI":"CHEBI:7476","LipidMAPS":"","Human Metabolome Database":"HMDB01923","Library Hit Name":"Naproxen, TMS derivative","Derivatization":"Yes"},{"Metabolite":"Ibuprofen","retention time":"17.870371","quantified m/z":"251.146271","PubChem ID":"3672","KEGG I":"C01588","InChIKey":"HEFNNWSXXWATRW-UHFFFAOYSA-N","ChEBI":"CHEBI:5855","LipidMAPS":"","Human Metabolome Database":"HMDB01925","Library Hit Name":"Ibuprofen","Derivatization":"No"},{"Metabolite":"Linoleic acid","retention time":"23.991405","quantified m/z":"202.077682","PubChem ID":"5280450","KEGG I":"C01595","InChIKey":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","ChEBI":"CHEBI:17351","LipidMAPS":"LMFA01030120","Human Metabolome Database":"HMDB00673","Library Hit Name":"Linoleic acid","Derivatization":"No"},{"Metabolite":"Nonanoic acid","retention time":"12.943908","quantified m/z":"215.146118","PubChem ID":"8158","KEGG I":"C01601","InChIKey":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","ChEBI":"CHEBI:29019","LipidMAPS":"LMFA01010009","Human Metabolome Database":"HMDB00847","Library Hit Name":"M000461_A138003-101-xxx_NA_0_TRUE_MDN35_ALK_Nonanoic acid (1TMS)","Derivatization":"Yes"},{"Metabolite":"Phloridzin","retention time":"38.857948","quantified m/z":"178.982315","PubChem ID":"6072","KEGG I":"C01604","InChIKey":"IOUVKUPGCMBWBT-QNDFHXLGSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phloridzin","Derivatization":"No"},{"Metabolite":"Phthalic acid","retention time":"17.360628","quantified m/z":"147.065613","PubChem ID":"1017","KEGG I":"C01606","InChIKey":"XNGIFLGASWRNHJ-UHFFFAOYSA-N","ChEBI":"CHEBI:29069","LipidMAPS":"","Human Metabolome Database":"HMDB02107","Library Hit Name":"Phthalic acid, 2TMS derivative","Derivatization":"Yes"},{"Metabolite":"Z-Gly-Pro","retention time":"12.099627","quantified m/z":"77.038597","PubChem ID":"439540","KEGG I":"C01632","InChIKey":"ZTUKZKYDJMGJDC-LBPRGKRZSA-N","ChEBI":"CHEBI:10096","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Z-Gly-Pro","Derivatization":"No"},{"Metabolite":"Doxorubicin","retention time":"35.38629","quantified m/z":"355.069916","PubChem ID":"31703","KEGG I":"C01661","InChIKey":"AOJJSUZBOXZQNB-TZSSRYMLSA-N","ChEBI":"CHEBI:28748","LipidMAPS":"LMPK13050001","Human Metabolome Database":"","Library Hit Name":"Doxorubicin","Derivatization":"No"},{"Metabolite":"Cilastatin","retention time":"11.565216","quantified m/z":"130.104752","PubChem ID":"6435415","KEGG I":"C01675","InChIKey":"DHSUYTOATWAVLW-WFVMDLQDSA-N","ChEBI":"CHEBI:3697","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Cilastatin","Derivatization":"No"},{"Metabolite":"Diclofenac","retention time":"18.728125","quantified m/z":"251.146271","PubChem ID":"3033","KEGG I":"C01690","InChIKey":"DCOPUUMXTXDBNB-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Diclofenac","Derivatization":"No"},{"Metabolite":"Pyroglutamic acid","retention time":"15.292622","quantified m/z":"156.083923","PubChem ID":"7405","KEGG I":"C01879","InChIKey":"ODHCTXKNWHHXJC-VKHMYHEASA-N","ChEBI":"CHEBI:18183","LipidMAPS":"","Human Metabolome Database":"HMDB00267","Library Hit Name":"M000037_A153002-101-xxx_NA_1649,69_TRUE_MDN35_ALK_Pyroglutamic acid (2TMS)","Derivatization":"Yes"},{"Metabolite":"Glycocholate","retention time":"43.070368","quantified m/z":"175.078583","PubChem ID":"10140","KEGG I":"C01921","InChIKey":"RFDAIACWWDREDC-FRVQLJSFSA-N","ChEBI":"CHEBI:17687","LipidMAPS":"LMST05030001","Human Metabolome Database":"","Library Hit Name":"Glycocholate","Derivatization":"No"},{"Metabolite":"Norleucine","retention time":"11.782336","quantified m/z":"158.135941","PubChem ID":"517543","KEGG I":"C01933","InChIKey":"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","ChEBI":"CHEBI:36405","LipidMAPS":"LMFA01100042","Human Metabolome Database":"HMDB01645","Library Hit Name":"M000119_A135001-101-xxx_NA_1332,22_TRUE_MDN35_ALK_Norleucine (2TMS)","Derivatization":"Yes"},{"Metabolite":"Methotrexate","retention time":"15.970743","quantified m/z":"117.073051","PubChem ID":"126941","KEGG I":"C01937","InChIKey":"FBOZXECLQNJBKD-ZDUSSCGKSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Methotrexate","Derivatization":"No"},{"Metabolite":"Blasticidin S","retention time":"18.243115","quantified m/z":"110.109055","PubChem ID":"170012","KEGG I":"C02010","InChIKey":"CXNPLSGKWMLZPZ-LBLJTAPMSA-N","ChEBI":"CHEBI:15353","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Blasticidin S","Derivatization":"No"},{"Metabolite":"Allocryptopine","retention time":"22.585641","quantified m/z":"217.107437","PubChem ID":"98570","KEGG I":"C02134","InChIKey":"HYBRYAPKQCZIAE-UHFFFAOYSA-N","ChEBI":"CHEBI:17390","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Allocryptopine","Derivatization":"No"},{"Metabolite":"Glycyrrhetinate","retention time":"17.69972","quantified m/z":"189.127365","PubChem ID":"10114","KEGG I":"C02283","InChIKey":"MPDGHEJMBKOTSU-YKLVYJNSSA-N","ChEBI":"CHEBI:30853","LipidMAPS":"LMPR0106150014","Human Metabolome Database":"HMDB11628","Library Hit Name":"Glycyrrhetinate","Derivatization":"No"},{"Metabolite":"Alpha-Tocopherol","retention time":"49.339436","quantified m/z":"237.130768","PubChem ID":"14985","KEGG I":"C02477","InChIKey":"GVJHHUAWPYXKBD-IEOSBIPESA-N","ChEBI":"CHEBI:18145","LipidMAPS":"LMPR02020001","Human Metabolome Database":"HMDB01893","Library Hit Name":"α-Tocopherol, TMS derivative","Derivatization":"Yes"},{"Metabolite":"Ne-Acetyllysine","retention time":"14.098057","quantified m/z":"157.104431","PubChem ID":"6991978","KEGG I":"C02727","InChIKey":"DTERQYGMUDWYAZ-ZETCQYMHSA-N","ChEBI":"CHEBI:17752","LipidMAPS":"","Human Metabolome Database":"HMDB00206","Library Hit Name":"Ne-Acetyllysine","Derivatization":"No"},{"Metabolite":"Cytosine arabinoside","retention time":"29.858268","quantified m/z":"345.227386","PubChem ID":"6253","KEGG I":"C02961","InChIKey":"UHDGCWIWMRVCDJ-CCXZUQQUSA-N","ChEBI":"CHEBI:28680","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Cytosine arabinoside","Derivatization":"No"},{"Metabolite":"S-Lactoylglutathione","retention time":"33.626105","quantified m/z":"233.083466","PubChem ID":"440018","KEGG I":"C03451","InChIKey":"VDYDCVUWILIYQF-CSMHCCOUSA-N","ChEBI":"CHEBI:15694","LipidMAPS":"","Human Metabolome Database":"HMDB01066","Library Hit Name":"S-Lactoylglutathione","Derivatization":"No"},{"Metabolite":"Adenylosuccinate","retention time":"32.762042","quantified m/z":"165.531418","PubChem ID":"447145","KEGG I":"C03794","InChIKey":"OFBHPPMPBOJXRT-VWJPMABRSA-N","ChEBI":"CHEBI:15919","LipidMAPS":"","Human Metabolome Database":"HMDB00536","Library Hit Name":"Adenylosuccinate","Derivatization":"No"},{"Metabolite":"TRH","retention time":"39.455234","quantified m/z":"175.078583","PubChem ID":"129360500","KEGG I":"C03958","InChIKey":"XNSAINXGIQZQOO-SRVKXCTJSA-N","ChEBI":"CHEBI:35940","LipidMAPS":"","Human Metabolome Database":"HMDB05763","Library Hit Name":"TRH","Derivatization":"No"},{"Metabolite":"Thioinosinic acid","retention time":"25.370096","quantified m/z":"375.201691","PubChem ID":"3034391","KEGG I":"C04646","InChIKey":"ZKRFOXLVOKTUTA-KQYNXXCUSA-N","ChEBI":"CHEBI:2332","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Thioinosinic acid","Derivatization":"No"},{"Metabolite":"15-HETE","retention time":"49.752758","quantified m/z":"143.085678","PubChem ID":"5280724","KEGG I":"C04742","InChIKey":"JSFATNQSLKRBCI-VAEKSGALSA-N","ChEBI":"CHEBI:15558","LipidMAPS":"LMFA03060001","Human Metabolome Database":"HMDB03876","Library Hit Name":"15-HETE","Derivatization":"No"},{"Metabolite":"Novobiocin","retention time":"19.689167","quantified m/z":"197.072937","PubChem ID":"54675769","KEGG I":"C05080","InChIKey":"YJQPYGGHQPGBLI-KGSXXDOSSA-N","ChEBI":"CHEBI:28368","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Novobiocin","Derivatization":"No"},{"Metabolite":"Protopine","retention time":"17.174289","quantified m/z":"117.03672","PubChem ID":"4970","KEGG I":"C05189","InChIKey":"GPTFURBXHJWNHR-UHFFFAOYSA-N","ChEBI":"CHEBI:16415","LipidMAPS":"","Human Metabolome Database":"HMDB03920","Library Hit Name":"Protopine","Derivatization":"No"},{"Metabolite":"Tetradecanoic acid","retention time":"18.948179","quantified m/z":"117.03672","PubChem ID":"11005","KEGG I":"C06424","InChIKey":"TUNFSRHWOTWDNC-UHFFFAOYSA-N","ChEBI":"CHEBI:28875","LipidMAPS":"LMFA01010014","Human Metabolome Database":"HMDB00806","Library Hit Name":"M000480_A185004-101-xxx_NA_0_TRUE_MDN35_ALK_Tetradecanoic acid (1TMS)","Derivatization":"Yes"},{"Metabolite":"Eicosanoic acid","retention time":"26.894058","quantified m/z":"117.036598","PubChem ID":"10467","KEGG I":"C06425","InChIKey":"VKOBVWXKNCXXDE-UHFFFAOYSA-N","ChEBI":"CHEBI:28822","LipidMAPS":"LMFA01010020","Human Metabolome Database":"HMDB02212","Library Hit Name":"M000489_A245001-101-xxx_NA_2488,6_TRUE_MDN35_ALK_Eicosanoic acid (1TMS)","Derivatization":"Yes"},{"Metabolite":"Ampicillin","retention time":"16.922804","quantified m/z":"207.119843","PubChem ID":"6249","KEGG I":"C06574","InChIKey":"AVKUERGKIZMTKX-NJBDSQKTSA-N","ChEBI":"CHEBI:28971","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Ampicillin","Derivatization":"No"},{"Metabolite":"Cimetidine","retention time":"54.769044","quantified m/z":"96.504051","PubChem ID":"2756","KEGG I":"C06952","InChIKey":"AQIXAKUUQRKLND-UHFFFAOYSA-N","ChEBI":"CHEBI:3699","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Cimetidine","Derivatization":"No"},{"Metabolite":"Fluvastatin","retention time":"17.261206","quantified m/z":"348.123779","PubChem ID":"446155","KEGG I":"C07014","InChIKey":"FJLGEFLZQAZZCD-JUFISIKESA-N","ChEBI":"CHEBI:38565","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Fluvastatin","Derivatization":"No"},{"Metabolite":"Furosemide","retention time":"20.843319","quantified m/z":"193.049942","PubChem ID":"3440","KEGG I":"C07017","InChIKey":"ZZUFCTLCJUWOSV-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"HMDB01933","Library Hit Name":"Furosemide","Derivatization":"No"},{"Metabolite":"Terbutaline","retention time":"28.742726","quantified m/z":"355.069794","PubChem ID":"5403","KEGG I":"C07129","InChIKey":"XWTYSIMOBUGWOL-UHFFFAOYSA-N","ChEBI":"CHEBI:9449","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Terbutaline, N-trifluoroacetyl-O,O,o-tris(trimethylsilyl)deriv.","Derivatization":"Yes"},{"Metabolite":"Timolol","retention time":"35.130266","quantified m/z":"268.209167","PubChem ID":"33624","KEGG I":"C07141","InChIKey":"BLJRIMJGRPQVNF-JTQLQIEISA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Timolol","Derivatization":"No"},{"Metabolite":"Verapamil","retention time":"28.811908","quantified m/z":"116.052734","PubChem ID":"2520","KEGG I":"C07188","InChIKey":"SGTNSNPWRIOYBX-UHFFFAOYSA-N","ChEBI":"CHEBI:77733","LipidMAPS":"","Human Metabolome Database":"HMDB01850","Library Hit Name":"Verapamil","Derivatization":"No"},{"Metabolite":"Ritonavir","retention time":"9.6296576","quantified m/z":"140.031815","PubChem ID":"392622","KEGG I":"C07240","InChIKey":"NCDNCNXCDXHOMX-XGKFQTDJSA-N","ChEBI":"CHEBI:45409","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Ritonavir","Derivatization":"No"},{"Metabolite":"Nafcillin","retention time":"11.030803","quantified m/z":"229.107574","PubChem ID":"8982","KEGG I":"C07250","InChIKey":"GPXLMGHLHQJAGZ-JTDSTZFVSA-N","ChEBI":"CHEBI:7447","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Nafcillin","Derivatization":"No"},{"Metabolite":"Sotalol","retention time":"18.777527","quantified m/z":"142.104675","PubChem ID":"5253","KEGG I":"C07309","InChIKey":"ZBMZVLHSJCTVON-UHFFFAOYSA-N","ChEBI":"CHEBI:63622","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sotalol","Derivatization":"No"},{"Metabolite":"Oxazepam","retention time":"29.950768","quantified m/z":"113.132484","PubChem ID":"4616","KEGG I":"C07359","InChIKey":"ADIMAYPTOBDMTL-UHFFFAOYSA-N","ChEBI":"CHEBI:7823","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Oxazepam","Derivatization":"No"},{"Metabolite":"Prazosin","retention time":"48.126804","quantified m/z":"344.06781","PubChem ID":"4893","KEGG I":"C07368","InChIKey":"IENZQIKPVFGBNW-UHFFFAOYSA-N","ChEBI":"CHEBI:8364","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Prazosin","Derivatization":"No"},{"Metabolite":"Prednisolone","retention time":"22.486971","quantified m/z":"265.125488","PubChem ID":"5755","KEGG I":"C07369","InChIKey":"OIGNJSKKLXVSLS-VWUMJDOOSA-N","ChEBI":"","LipidMAPS":"LMST02030179","Human Metabolome Database":"","Library Hit Name":"Prednisolone","Derivatization":"No"},{"Metabolite":"Procaine","retention time":"21.310366","quantified m/z":"155.179398","PubChem ID":"4914","KEGG I":"C07375","InChIKey":"MFDFERRIHVXMIY-UHFFFAOYSA-N","ChEBI":"CHEBI:8430","LipidMAPS":"","Human Metabolome Database":"HMDB13304","Library Hit Name":"Procaine","Derivatization":"No"},{"Metabolite":"Penicillamine","retention time":"13.806152","quantified m/z":"228.066177","PubChem ID":"5852","KEGG I":"C07418","InChIKey":"VVNCNSJFMMFHPL-VKHMYHEASA-N","ChEBI":"CHEBI:7959","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Penicillamine, 3TMS derivative","Derivatization":"Yes"},{"Metabolite":"Eprosartan","retention time":"19.002069","quantified m/z":"160.078796","PubChem ID":"5281037","KEGG I":"C07467","InChIKey":"OROAFUQRIXKEMV-LDADJPATSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Eprosartan","Derivatization":"No"},{"Metabolite":"Irbesartan","retention time":"33.633271","quantified m/z":"233.083359","PubChem ID":"3749","KEGG I":"C07469","InChIKey":"YOSHYTLCDANDAN-UHFFFAOYSA-N","ChEBI":"CHEBI:5959","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Irbesartan","Derivatization":"No"},{"Metabolite":"Malaoxon","retention time":"29.525955","quantified m/z":"99.116905","PubChem ID":"15415","KEGG I":"C07498","InChIKey":"WSORODGWGUUOBO-UHFFFAOYSA-N","ChEBI":"CHEBI:6649","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Malaoxon","Derivatization":"No"},{"Metabolite":"Repaglinide","retention time":"20.86759","quantified m/z":"293.193298","PubChem ID":"65981","KEGG I":"C07670","InChIKey":"FAEKWTJYAYMJKF-QHCPKHFHSA-N","ChEBI":"CHEBI:8805","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Repaglinide","Derivatization":"No"},{"Metabolite":"Pioglitazone","retention time":"37.086737","quantified m/z":"81.988564","PubChem ID":"4829","KEGG I":"C07675","InChIKey":"HYAFETHFCAUJAY-UHFFFAOYSA-N","ChEBI":"CHEBI:8228","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Pioglitazone","Derivatization":"No"},{"Metabolite":"Perindopril","retention time":"15.270168","quantified m/z":"98.096481","PubChem ID":"107807","KEGG I":"C07706","InChIKey":"IPVQLZZIHOAWMC-QXKUPLGCSA-N","ChEBI":"CHEBI:8024","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Perindopril","Derivatization":"No"},{"Metabolite":"Olopatadine","retention time":"12.554752","quantified m/z":"189.076263","PubChem ID":"25271818","KEGG I":"C07789","InChIKey":"JBIMVDZLSHOPLA-LSCVHKIXSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Olopatadine","Derivatization":"No"},{"Metabolite":"Dibucaine","retention time":"23.449603","quantified m/z":"254.193466","PubChem ID":"3025","KEGG I":"C07879","InChIKey":"PUFQVTATUTYEAL-UHFFFAOYSA-N","ChEBI":"CHEBI:247956","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Dibucaine","Derivatization":"No"},{"Metabolite":"Alfentanil","retention time":"29.730715","quantified m/z":"228.021866","PubChem ID":"51263","KEGG I":"C08005","InChIKey":"IDBPHNDTYPBSNI-UHFFFAOYSA-N","ChEBI":"CHEBI:2569","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Alfentanil","Derivatization":"No"},{"Metabolite":"Hexadecenoic acid","retention time":"21.235565","quantified m/z":"129.036667","PubChem ID":"445638","KEGG I":"C08362","InChIKey":"SECPZKHBENQXJG-FPLPWBNLSA-N","ChEBI":"CHEBI:28716","LipidMAPS":"LMFA01030056","Human Metabolome Database":"HMDB03229","Library Hit Name":"M000545_A202001-101-xxx_NA_0_TRUE_MDN35_ALK_Hexadecenoic acid, n- (1TMS)","Derivatization":"Yes"},{"Metabolite":"4-Methoxy-3-indolylmethyl glucosinolate","retention time":"19.069432","quantified m/z":"203.143112","PubChem ID":"656563","KEGG I":"C08423","InChIKey":"IIAGSABLXRZUSE-UFRBAHOGSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-Methoxy-3-indolylmethyl glucosinolate","Derivatization":"No"},{"Metabolite":"Esculin","retention time":"18.451283","quantified m/z":"177.091095","PubChem ID":"5281417","KEGG I":"C09264","InChIKey":"XHCADAYNFIFUHF-TVKJYDDYSA-N","ChEBI":"CHEBI:4853","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Esculin","Derivatization":"No"},{"Metabolite":"Puerarin","retention time":"13.363145","quantified m/z":"326.965973","PubChem ID":"5281807","KEGG I":"C10524","InChIKey":"HKEAFJYKMMKDOR-VPRICQMDSA-N","ChEBI":"CHEBI:8633","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Puerarin","Derivatization":"No"},{"Metabolite":"Trifolirhizin","retention time":"38.95648","quantified m/z":"268.209351","PubChem ID":"442827","KEGG I":"C10538","InChIKey":"VGSYCWGXBYZLLE-QEEQPWONSA-N","ChEBI":"CHEBI:9714","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Trifolirhizin","Derivatization":"No"},{"Metabolite":"Nicosulfuron","retention time":"13.141502","quantified m/z":"213.105347","PubChem ID":"51380907","KEGG I":"C10949","InChIKey":"RTCOGUMHFFWOJV-UHFFFAOYSA-N","ChEBI":"CHEBI:7554","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Nicosulfuron","Derivatization":"No"},{"Metabolite":"Rimsulfuron","retention time":"50.866493","quantified m/z":"247.242218","PubChem ID":"91779","KEGG I":"C10952","InChIKey":"MEFOUWRMVYJCQC-UHFFFAOYSA-N","ChEBI":"CHEBI:8866","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Rimsulfuron","Derivatization":"No"},{"Metabolite":"Thifensulfuron-methyl","retention time":"22.177103","quantified m/z":"175.078445","PubChem ID":"73674","KEGG I":"C10957","InChIKey":"AHTPATJNIAFOLR-UHFFFAOYSA-N","ChEBI":"CHEBI:83453","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Thifensulfuron-methyl","Derivatization":"No"},{"Metabolite":"Pirimicarb","retention time":"11.634165","quantified m/z":"77.022964","PubChem ID":"31645","KEGG I":"C11079","InChIKey":"YFGYUFNIOHWBOB-UHFFFAOYSA-N","ChEBI":"CHEBI:8248","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Pirimicarb","Derivatization":"No"},{"Metabolite":"N-METHYL-2-PYRROLIDONE","retention time":"23.5019","quantified m/z":"99.067879","PubChem ID":"13387","KEGG I":"C11118","InChIKey":"SECXISVLQFMRJM-UHFFFAOYSA-N","ChEBI":"CHEBI:7307","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"N-METHYL-2-PYRROLIDONE","Derivatization":"No"},{"Metabolite":"Sulfentrazon","retention time":"60.696969","quantified m/z":"149.014709","PubChem ID":"86369","KEGG I":"C11125","InChIKey":"OORLZFUTLGXMEF-UHFFFAOYSA-N","ChEBI":"CHEBI:9339","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sulfentrazon","Derivatization":"No"},{"Metabolite":"(19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate","retention time":"30.494165","quantified m/z":"219.10199","PubChem ID":"7973","KEGG I":"C11777","InChIKey":"","ChEBI":"CHEBI:51574","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"(19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate","Derivatization":"No"},{"Metabolite":"Sucralose","retention time":"21.988485","quantified m/z":"359.206879","PubChem ID":"71485","KEGG I":"C12285","InChIKey":"BAQAVOSOZGMPRM-QBMZZYIRSA-N","ChEBI":"CHEBI:32159","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sucralose","Derivatization":"No"},{"Metabolite":"Capecitabine","retention time":"31.455204","quantified m/z":"153.163757","PubChem ID":"60953","KEGG I":"C12650","InChIKey":"GAGWJHPBXLXJQN-UORFTKCHSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Capecitabine","Derivatization":"No"},{"Metabolite":"Piperacillin","retention time":"10.500882","quantified m/z":"187.15126","PubChem ID":"43672","KEGG I":"C14034","InChIKey":"IVBHGBMCVLDMKU-GXNBUGAJSA-N","ChEBI":"CHEBI:8232","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Piperacillin","Derivatization":"No"},{"Metabolite":"4-tert-Octylphenol","retention time":"16.832984","quantified m/z":"207.119843","PubChem ID":"8814","KEGG I":"C14205","InChIKey":"ISAVYTVYFVQUDY-UHFFFAOYSA-N","ChEBI":"CHEBI:34445","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-tert-Octylphenol, TMS derivative","Derivatization":"Yes"},{"Metabolite":"Diazinon","retention time":"22.574113","quantified m/z":"305.142029","PubChem ID":"3017","KEGG I":"C14324","InChIKey":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","ChEBI":"CHEBI:34682","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Diazinon","Derivatization":"No"},{"Metabolite":"ALPHA-METHYLSTYRENE","retention time":"46.32152","quantified m/z":"119.085648","PubChem ID":"7407","KEGG I":"C14395","InChIKey":"XYLMUPLGERFSHI-UHFFFAOYSA-N","ChEBI":"CHEBI:35060","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"ALPHA-METHYLSTYRENE","Derivatization":"No"},{"Metabolite":"DICYCLOHEXYLAMINE","retention time":"14.259726","quantified m/z":"138.127747","PubChem ID":"7582","KEGG I":"C14686","InChIKey":"XBPCUCUWBYBCDP-UHFFFAOYSA-N","ChEBI":"CHEBI:34694","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"DICYCLOHEXYLAMINE","Derivatization":"No"},{"Metabolite":"12-HETE","retention time":"23.277362","quantified m/z":"203.143112","PubChem ID":"5283155","KEGG I":"C14777","InChIKey":"ZNHVWPKMFKADKW-LQWMCKPYSA-N","ChEBI":"CHEBI:34146","LipidMAPS":"LMFA03060007","Human Metabolome Database":"HMDB06111","Library Hit Name":"12-HETE","Derivatization":"No"},{"Metabolite":"1-Naphthylamine","retention time":"18.940931","quantified m/z":"117.036736","PubChem ID":"8640","KEGG I":"C14790","InChIKey":"RUFPHBVGCFYCNW-UHFFFAOYSA-N","ChEBI":"CHEBI:50450","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1-Naphthylamine","Derivatization":"No"},{"Metabolite":"Nonadecanoic acid","retention time":"25.407586","quantified m/z":"117.036598","PubChem ID":"12591","KEGG I":"C16535","InChIKey":"ISYWECDDZWTKFF-UHFFFAOYSA-N","ChEBI":"CHEBI:78796","LipidMAPS":"LMFA01010019","Human Metabolome Database":"HMDB00772","Library Hit Name":"M000492_A235003-101-xxx_NA_0_TRUE_MDN35_ALK_Nonadecanoic acid (1TMS)","Derivatization":"Yes"},{"Metabolite":"Norlidocaine","retention time":"25.010829","quantified m/z":"128.089035","PubChem ID":"24415","KEGG I":"C16561","InChIKey":"WRMRXPASUROZGT-UHFFFAOYSA-N","ChEBI":"CHEBI:222828","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Norlidocaine","Derivatization":"No"},{"Metabolite":"Threitol","retention time":"14.865995","quantified m/z":"217.107483","PubChem ID":"169019","KEGG I":"C16884","InChIKey":"UNXHWFMMPAWVPI-QWWZWVQMSA-N","ChEBI":"CHEBI:48300","LipidMAPS":"","Human Metabolome Database":"HMDB04136","Library Hit Name":"M000469_A149002-101-xxx_NA_1457,88_TRUE_MDN35_ALK_Threitol (4TMS)","Derivatization":"Yes"},{"Metabolite":"Liquiritin","retention time":"31.16779","quantified m/z":"347.088135","PubChem ID":"503737","KEGG I":"C16989","InChIKey":"DEMKZLAVQYISIA-ZRWXNEIDSA-N","ChEBI":"CHEBI:80845","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Liquiritin","Derivatization":"No"},{"Metabolite":"Benthiavalicarb-isopropyl","retention time":"10.15958","quantified m/z":"152.052628","PubChem ID":"53297381","KEGG I":"C18415","InChIKey":"USRKFGIXLGKMKU-ABAIWWIYSA-N","ChEBI":"CHEBI:81732","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Benthiavalicarb-isopropyl","Derivatization":"No"},{"Metabolite":"Tebufenozide","retention time":"59.327029","quantified m/z":"87.044136","PubChem ID":"91773","KEGG I":"C18526","InChIKey":"QYPNKSZPJQQLRK-UHFFFAOYSA-N","ChEBI":"CHEBI:38452","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Tebufenozide","Derivatization":"No"},{"Metabolite":"Prometryn","retention time":"11.066729","quantified m/z":"200.121368","PubChem ID":"4929","KEGG I":"C18542","InChIKey":"AAEVYOVXGOFMJO-UHFFFAOYSA-N","ChEBI":"CHEBI:26276","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Prometryn","Derivatization":"No"},{"Metabolite":"Trifloxystrobin","retention time":"27.837392","quantified m/z":"186.131012","PubChem ID":"11664966","KEGG I":"C18562","InChIKey":"ONCZDRURRATYFI-TVJDWZFNSA-N","ChEBI":"CHEBI:81833","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Trifloxystrobin","Derivatization":"No"},{"Metabolite":"Triflumuron","retention time":"14.160926","quantified m/z":"156.026703","PubChem ID":"47445","KEGG I":"C18615","InChIKey":"XAIPTRIXGHTTNT-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Triflumuron","Derivatization":"No"},{"Metabolite":"Methiocarb","retention time":"16.123431","quantified m/z":"179.088699","PubChem ID":"16248","KEGG I":"C18651","InChIKey":"YFBPRJGDJKVWAH-UHFFFAOYSA-N","ChEBI":"CHEBI:38508","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Methiocarb","Derivatization":"No"},{"Metabolite":"Dimefuron","retention time":"34.931124","quantified m/z":"205.125946","PubChem ID":"91612","KEGG I":"C18783","InChIKey":"DHWRNDJOGMTCPB-UHFFFAOYSA-N","ChEBI":"CHEBI:81957","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Dimefuron","Derivatization":"No"},{"Metabolite":"Pyridate","retention time":"13.613045","quantified m/z":"207.119843","PubChem ID":"41463","KEGG I":"C18803","InChIKey":"JTZCTMAVMHRNTR-UHFFFAOYSA-N","ChEBI":"CHEBI:81971","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Pyridate","Derivatization":"No"},{"Metabolite":"Terbutylazine","retention time":"11.273308","quantified m/z":"198.167267","PubChem ID":"22206","KEGG I":"C18810","InChIKey":"FZXISNSWEXTPMF-UHFFFAOYSA-N","ChEBI":"CHEBI:30263","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Terbutylazine","Derivatization":"No"},{"Metabolite":"7-Methylguanosine","retention time":"30.891173","quantified m/z":"73.028488","PubChem ID":"6474236","KEGG I":"C20674","InChIKey":"OGHAROSJZRTIOK-KQYNXXCUSA-O","ChEBI":"CHEBI:20794","LipidMAPS":"","Human Metabolome Database":"HMDB01107","Library Hit Name":"7-Methylguanosine","Derivatization":"No"},{"Metabolite":"Droperidol","retention time":"36.853212","quantified m/z":"164.966492","PubChem ID":"3168","KEGG I":"D00308","InChIKey":"RMEDXOLNCUSCGS-UHFFFAOYSA-N","ChEBI":"CHEBI:4717","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Droperidol","Derivatization":"No"},{"Metabolite":"Indapamide","retention time":"35.645174","quantified m/z":"383.224762","PubChem ID":"3702","KEGG I":"D00345","InChIKey":"NDDAHWYSQHTHNT-UHFFFAOYSA-N","ChEBI":"CHEBI:5893","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Indapamide","Derivatization":"No"},{"Metabolite":"Ranitidine","retention time":"23.838717","quantified m/z":"112.075706","PubChem ID":"3001055","KEGG I":"D00422","InChIKey":"VMXUWOKSQNHOCA-UKTHLTGXSA-N","ChEBI":"CHEBI:8776","LipidMAPS":"","Human Metabolome Database":"HMDB01930","Library Hit Name":"Ranitidine","Derivatization":"No"},{"Metabolite":"Risperidone","retention time":"40.297695","quantified m/z":"110.104645","PubChem ID":"5073","KEGG I":"D00426","InChIKey":"RAPZEAPATHNIPO-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"HMDB05020","Library Hit Name":"Risperidone","Derivatization":"No"},{"Metabolite":"Carbachol","retention time":"23.70399","quantified m/z":"88.075722","PubChem ID":"521353","KEGG I":"D00524","InChIKey":"AIXAANGOTKPUOY-UHFFFAOYSA-N","ChEBI":"CHEBI:3385","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Carbachol","Derivatization":"No"},{"Metabolite":"Sulpiride","retention time":"25.334175","quantified m/z":"130.104752","PubChem ID":"5355","KEGG I":"D01226","InChIKey":"BGRJTUBHPOOWDU-UHFFFAOYSA-N","ChEBI":"CHEBI:32168","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sulpiride","Derivatization":"No"},{"Metabolite":"Bezafibrate","retention time":"13.918423","quantified m/z":"85.064842","PubChem ID":"39042","KEGG I":"D01366","InChIKey":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Bezafibrate","Derivatization":"No"},{"Metabolite":"Zopiclone","retention time":"12.678946","quantified m/z":"214.100586","PubChem ID":"5735","KEGG I":"D01372","InChIKey":"GBBSUAFBMRNDJC-UHFFFAOYSA-N","ChEBI":"CHEBI:32315","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Zopiclone","Derivatization":"No"},{"Metabolite":"Aliskiren","retention time":"51.670122","quantified m/z":"42.046272","PubChem ID":"5493444","KEGG I":"D03208","InChIKey":"UXOWGYHJODZGMF-QORCZRPOSA-N","ChEBI":"CHEBI:601027","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Aliskiren","Derivatization":"No"},{"Metabolite":"Decanedioic acid, dibutyl ester","retention time":"23.169582","quantified m/z":"185.117126","PubChem ID":"7986","KEGG I":"D03782","InChIKey":"PYGXAGIECVVIOZ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Decanedioic acid, dibutyl ester","Derivatization":"No"},{"Metabolite":"Alfuzosin","retention time":"14.248073","quantified m/z":"334.168793","PubChem ID":"2092","KEGG I":"D07124","InChIKey":"WNMJYKCGWZFFKR-UHFFFAOYSA-N","ChEBI":"CHEBI:51141","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Alfuzosin","Derivatization":"No"},{"Metabolite":"Metergoline phenylmethyl ester","retention time":"21.871727","quantified m/z":"220.133102","PubChem ID":"1268305","KEGG I":"D07218","InChIKey":"WZHJKEUHNJHDLS-QTGUNEKASA-N","ChEBI":"CHEBI:64216","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Metergoline phenylmethyl ester","Derivatization":"No"},{"Metabolite":"Amisulpride","retention time":"29.016674","quantified m/z":"147.080383","PubChem ID":"2159","KEGG I":"D07310","InChIKey":"NTJOBXMMWNYJFB-UHFFFAOYSA-N","ChEBI":"CHEBI:64045","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Amisulpride","Derivatization":"No"},{"Metabolite":"Atazanavir","retention time":"8.3542543","quantified m/z":"155.088669","PubChem ID":"148192","KEGG I":"D07471","InChIKey":"AXRYRYVKAWYZBR-GASGPIRDSA-N","ChEBI":"CHEBI:37924","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Atazanavir","Derivatization":"No"},{"Metabolite":"Lisinopril","retention time":"55.128045","quantified m/z":"333.060272","PubChem ID":"11865407","KEGG I":"D08131","InChIKey":"RLAWWYSOJDYHDC-BZSNNMDCSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"HMDB01938","Library Hit Name":"Lisinopril","Derivatization":"No"},{"Metabolite":"Thiamine","retention time":"30.768105","quantified m/z":"117.073051","PubChem ID":"23423984","KEGG I":"D08580","InChIKey":"JZRWCGZRTZMZEH-UHFFFAOYSA-N","ChEBI":"CHEBI:49105","LipidMAPS":"","Human Metabolome Database":"HMDB00235","Library Hit Name":"Thiamine","Derivatization":"No"},{"Metabolite":"Thiamine monophosphate","retention time":"32.712645","quantified m/z":"139.148132","PubChem ID":"10761","KEGG I":"D08581","InChIKey":"GUGWNSHJDUEHNJ-UHFFFAOYSA-N","ChEBI":"CHEBI:18338","LipidMAPS":"","Human Metabolome Database":"HMDB02666","Library Hit Name":"Thiamine monophosphate","Derivatization":"No"},{"Metabolite":"Tiapride","retention time":"10.994876","quantified m/z":"159.083755","PubChem ID":"5467","KEGG I":"D08590","InChIKey":"JTVPZMFULRWINT-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Tiapride","Derivatization":"No"},{"Metabolite":"5-Nonanol","retention time":"8.1566544","quantified m/z":"75.0261","PubChem ID":"12202","KEGG I":"","InChIKey":"FCBBRODPXVPZAH-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"LMFA05000508","Human Metabolome Database":"","Library Hit Name":"5-Nonanol, TMS derivative","Derivatization":"Yes"},{"Metabolite":"Phosphatidylethanolamine 18:1-18:1","retention time":"8.2659866","quantified m/z":"281.051208","PubChem ID":"","KEGG I":"","InChIKey":"","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylethanolamine 18:1-18:1","Derivatization":"No"},{"Metabolite":"2-Phenylaminoadenosine","retention time":"8.6147242","quantified m/z":"227.038605","PubChem ID":"6917803","KEGG I":"","InChIKey":"SCNILGOVBBRMBK-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"HMDB01069","Library Hit Name":"2-Phenylaminoadenosine","Derivatization":"No"},{"Metabolite":"1-Heptene, 6-methyl-","retention time":"8.6596338","quantified m/z":"43.054153","PubChem ID":"21122","KEGG I":"","InChIKey":"DFVOXRAAHOJJBN-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1-Heptene, 6-methyl-","Derivatization":"No"},{"Metabolite":"Ethenodeoxyadenosine","retention time":"8.706356","quantified m/z":"88.057808","PubChem ID":"10945668","KEGG I":"","InChIKey":"XQQIMTUYVDUWKJ-DJLDLDEBSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"HMDB01786","Library Hit Name":"Ethenodeoxyadenosine","Derivatization":"No"},{"Metabolite":"Gallamine","retention time":"8.7763925","quantified m/z":"86.096466","PubChem ID":"67425","KEGG I":"","InChIKey":"ICLWTJIMXVISSR-UHFFFAOYSA-N","ChEBI":"CHEBI:503442","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Gallamine","Derivatization":"No"},{"Metabolite":"Pyridine, 2-hydroxy","retention time":"8.8437593","quantified m/z":"152.052628","PubChem ID":"","KEGG I":"","InChIKey":"","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"M000413_A105003-101-xxx_NA_0_TRUE_MDN35_ALK_Pyridine, 2-hydroxy- (1TMS)","Derivatization":"Yes"},{"Metabolite":"1-ETHOXY-3-TRIMETHYLSILYL-2-PROPANONE","retention time":"8.893155","quantified m/z":"115.057442","PubChem ID":"101624309","KEGG I":"","InChIKey":"DRFOZBMDVDTHMQ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1-ETHOXY-3-TRIMETHYLSILYL-2-PROPANONE","Derivatization":"No"},{"Metabolite":"3-Nonanol","retention time":"9.0548273","quantified m/z":"73.046783","PubChem ID":"12216","KEGG I":"","InChIKey":"GYSCXPVAKHVAAY-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"LMFA05000507","Human Metabolome Database":"","Library Hit Name":"3-Nonanol, TMS derivative","Derivatization":"Yes"},{"Metabolite":"4-Octene, 2,3,6,7-tetramethyl-","retention time":"9.3530369","quantified m/z":"69.069946","PubChem ID":"5365962","KEGG I":"","InChIKey":"TYTFORXQYQCIPE-BQYQJAHWSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-Octene, 2,3,6,7-tetramethyl-","Derivatization":"No"},{"Metabolite":"Cyclopentane, 1,1,3,4-tetramethyl-, cis-","retention time":"9.3557157","quantified m/z":"69.069923","PubChem ID":"6432537","KEGG I":"","InChIKey":"OWHFMVURUNNXMJ-OCAPTIKFSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Cyclopentane, 1,1,3,4-tetramethyl-, cis-","Derivatization":"No"},{"Metabolite":"1,3-Dimethyl-7,7-diphenyl-6-oxa-4-thia-2-azabicyclo[3.2.0]hept-2-ene","retention time":"9.5398407","quantified m/z":"113.096107","PubChem ID":"","KEGG I":"","InChIKey":"VXFNYXHLTQJLOE-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1,3-Dimethyl-7,7-diphenyl-6-oxa-4-thia-2-azabicyclo[3.2.0]hept-2-ene","Derivatization":"No"},{"Metabolite":"UNDECANE","retention time":"9.6027114","quantified m/z":"43.054153","PubChem ID":"14257","KEGG I":"","InChIKey":"RSJKGSCJYJTIGS-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"LMFA11000591","Human Metabolome Database":"","Library Hit Name":"UNDECANE","Derivatization":"No"},{"Metabolite":"2,2,4-Trimethyl-3-hexene","retention time":"9.9619812","quantified m/z":"207.068726","PubChem ID":"5365974","KEGG I":"","InChIKey":"DPFRBPJIKDMNCN-BQYQJAHWSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,2,4-Trimethyl-3-hexene","Derivatization":"No"},{"Metabolite":"Alanine, N-trimethylsilyl-, trimethylsilyl ester","retention time":"10.206302","quantified m/z":"116.065338","PubChem ID":"520350","KEGG I":"","InChIKey":"FRWXSKQFKDEAOY-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Alanine, N-trimethylsilyl-, trimethylsilyl ester","Derivatization":"No"},{"Metabolite":"3-Phenoxybenzoic acid","retention time":"10.255474","quantified m/z":"169.104401","PubChem ID":"19539","KEGG I":"","InChIKey":"NXTDJHZGHOFSQG-UHFFFAOYSA-N","ChEBI":"CHEBI:72631","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"3-Phenoxybenzoic acid","Derivatization":"No"},{"Metabolite":"ETHYL BENZOATE","retention time":"10.693991","quantified m/z":"105.033569","PubChem ID":"7165","KEGG I":"","InChIKey":"MTZQAGJQAFMTAQ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"ETHYL BENZOATE","Derivatization":"No"},{"Metabolite":"Bicalutamide","retention time":"10.949968","quantified m/z":"259.118225","PubChem ID":"2375","KEGG I":"","InChIKey":"LKJPYSCBVHEWIU-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Bicalutamide","Derivatization":"No"},{"Metabolite":"Phosphatidylcholine lyso 18:1","retention time":"11.053258","quantified m/z":"144.120377","PubChem ID":"132993376","KEGG I":"","InChIKey":"WZSWWJLIQCVBRG-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylcholine lyso 18:1","Derivatization":"No"},{"Metabolite":"13-HpOTrE(r)","retention time":"11.259837","quantified m/z":"95.036621","PubChem ID":"73242172","KEGG I":"","InChIKey":"LYFGXCQTRBQQMX-KYLWABQHSA-N","ChEBI":"","LipidMAPS":"LMFA02000112","Human Metabolome Database":"","Library Hit Name":"13-HpOTrE(r)","Derivatization":"No"},{"Metabolite":"4-Aminomethylcyclohexane carboxylic acid","retention time":"11.358637","quantified m/z":"174.112854","PubChem ID":"34001","KEGG I":"","InChIKey":"USROQQUKEBHOFF-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-Aminomethylcyclohexane carboxylic acid, N,N-bis(trimethylsilyl)-, trimethylsilyl ester","Derivatization":"Yes"},{"Metabolite":"Neohesperidin dihydrochalcone","retention time":"11.681977","quantified m/z":"145.101196","PubChem ID":"30231","KEGG I":"","InChIKey":"ITVGXXMINPYUHD-CUVHLRMHSA-N","ChEBI":"CHEBI:83535","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Neohesperidin dihydrochalcone","Derivatization":"No"},{"Metabolite":"Phosphonic acid","retention time":"11.825685","quantified m/z":"299.071472","PubChem ID":"3084169","KEGG I":"","InChIKey":"XNQULTQRGBXLIA-UHFFFAOYSA-O","ChEBI":"CHEBI:30932","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphonic acid, tri-(trimethylsilyl) derivative","Derivatization":"Yes"},{"Metabolite":"benzoic acid, 4-ethenyl-, 4-[[(methylsulfonyl)amino]methyl]phenyl ester","retention time":"12.009811","quantified m/z":"131.08876","PubChem ID":"71323479","KEGG I":"","InChIKey":"YZIHKLNAWKMKLD-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"benzoic acid, 4-ethenyl-, 4-[[(methylsulfonyl)amino]methyl]phenyl ester","Derivatization":"No"},{"Metabolite":"l-Norvaline, N-ethoxycarbonyl-, hexadecyl ester","retention time":"12.083871","quantified m/z":"144.083939","PubChem ID":"91718827","KEGG I":"","InChIKey":"RDUVCBXLXBYIMA-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"l-Norvaline, N-ethoxycarbonyl-, hexadecyl ester","Derivatization":"No"},{"Metabolite":"3,3-Dimethylhexane","retention time":"12.162497","quantified m/z":"43.054153","PubChem ID":"11233","KEGG I":"","InChIKey":"KUMXLFIBWFCMOJ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"3,3-Dimethylhexane","Derivatization":"No"},{"Metabolite":"4-Octene, 2,3,6-trimethyl-","retention time":"12.352655","quantified m/z":"69.069893","PubChem ID":"549902","KEGG I":"","InChIKey":"BPHPRVXZLWQTOR-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-Octene, 2,3,6-trimethyl-","Derivatization":"No"},{"Metabolite":"4-Octene, 2,3,7-trimethyl-, [S-(E)]-","retention time":"12.467877","quantified m/z":"69.069923","PubChem ID":"12567285","KEGG I":"","InChIKey":"RZVNZFWWBLMZCC-LXSSAFMLSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-Octene, 2,3,7-trimethyl-, [S-(E)]-","Derivatization":"No"},{"Metabolite":"Na-Benzenolarginine ethylester","retention time":"12.487657","quantified m/z":"215.103195","PubChem ID":"417068","KEGG I":"","InChIKey":"YQDHCCVUYCIGSW-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Na-Benzenolarginine ethylester","Derivatization":"No"},{"Metabolite":"4-METHYL-1-PENTENE","retention time":"12.584638","quantified m/z":"43.054153","PubChem ID":"12724","KEGG I":"","InChIKey":"WSSSPWUEQFSQQG-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-METHYL-1-PENTENE","Derivatization":"No"},{"Metabolite":"Mesotrione","retention time":"12.899","quantified m/z":"228.066177","PubChem ID":"175967","KEGG I":"","InChIKey":"KPUREKXXPHOJQT-UHFFFAOYSA-N","ChEBI":"CHEBI:38321","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Mesotrione","Derivatization":"No"},{"Metabolite":"Minocycline","retention time":"12.984325","quantified m/z":"231.123169","PubChem ID":"54675783","KEGG I":"","InChIKey":"FFTVPQUHLQBXQZ-KVUCHLLUSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Minocycline","Derivatization":"No"},{"Metabolite":"Phosphatidylcholine lyso 18:2","retention time":"13.143322","quantified m/z":"279.126373","PubChem ID":"132993378","KEGG I":"","InChIKey":"HQNGWMLDFPEZSR-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylcholine lyso 18:2","Derivatization":"No"},{"Metabolite":"Benzene, 1,3,5-trimethyl-2-(1,2-propadienyl)-","retention time":"13.168448","quantified m/z":"143.085571","PubChem ID":"588776","KEGG I":"","InChIKey":"DNYPZTRMJKEVIO-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Benzene, 1,3,5-trimethyl-2-(1,2-propadienyl)-","Derivatization":"No"},{"Metabolite":"Ritalinic acid","retention time":"13.277788","quantified m/z":"156.12027","PubChem ID":"59877519","KEGG I":"","InChIKey":"INGSNVSERUZOAK-UHFFFAOYSA-N","ChEBI":"CHEBI:83481","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Ritalinic acid, 2TMS derivative","Derivatization":"Yes"},{"Metabolite":"Phosphatidylcholine lyso 20:3","retention time":"13.401975","quantified m/z":"233.138809","PubChem ID":"132993386","KEGG I":"","InChIKey":"BLWVEPQPFFTFIJ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylcholine lyso 20:3","Derivatization":"No"},{"Metabolite":"Tembotrione","retention time":"13.662445","quantified m/z":"403.034027","PubChem ID":"11556911","KEGG I":"","InChIKey":"IUQAXCIUEPFPSF-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Tembotrione","Derivatization":"No"},{"Metabolite":"BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)SEBACATE","retention time":"14.187875","quantified m/z":"124.112137","PubChem ID":"164282","KEGG I":"","InChIKey":"XITRBUPOXXBIJN-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL)SEBACATE","Derivatization":"No"},{"Metabolite":"Ornithine-1,5-lactam","retention time":"14.428098","quantified m/z":"128.089081","PubChem ID":"5200225","KEGG I":"","InChIKey":"YCCMTCQQDULIFE-UHFFFAOYSA-N","ChEBI":"CHEBI:76341","LipidMAPS":"","Human Metabolome Database":"HMDB00323","Library Hit Name":"M000728_A147003-101-xxx_NA_0_TRUE_MDN35_ALK_Ornithine-1,5-lactam (2TMS)","Derivatization":"Yes"},{"Metabolite":"ZopicloneA^","retention time":"14.602848","quantified m/z":"233.102478","PubChem ID":"","KEGG I":"","InChIKey":"","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"ZopicloneA^","Derivatization":"No"},{"Metabolite":"Decane, 3-ethyl-3-methyl-","retention time":"14.834559","quantified m/z":"43.054153","PubChem ID":"545661","KEGG I":"","InChIKey":"XIVQUUGRQDHITC-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"LMFA11000703","Human Metabolome Database":"","Library Hit Name":"Decane, 3-ethyl-3-methyl-","Derivatization":"No"},{"Metabolite":"Benzaldehyde, 2-ethyl-","retention time":"14.996227","quantified m/z":"223.114807","PubChem ID":"123406","KEGG I":"","InChIKey":"NTWBHJYRDKBGBR-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Benzaldehyde, 2-ethyl-","Derivatization":"No"},{"Metabolite":"Phosphatidylcholine lyso 17:1","retention time":"15.178072","quantified m/z":"267.086792","PubChem ID":"132993695","KEGG I":"","InChIKey":"WRNNGLADZYOSJO-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylcholine lyso 17:1","Derivatization":"No"},{"Metabolite":"Cetirizine N-Oxide","retention time":"15.198317","quantified m/z":"126.01622","PubChem ID":"45038602","KEGG I":"","InChIKey":"IVDOUUOLLFEMJQ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Cetirizine N-Oxide","Derivatization":"No"},{"Metabolite":"ETHYLCYCLOHEXANE","retention time":"15.328551","quantified m/z":"69.069923","PubChem ID":"15504","KEGG I":"","InChIKey":"IIEWJVIFRVWJOD-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"LMFA11000659","Human Metabolome Database":"","Library Hit Name":"ETHYLCYCLOHEXANE","Derivatization":"No"},{"Metabolite":"Adiphenine","retention time":"15.422857","quantified m/z":"167.179367","PubChem ID":"2031","KEGG I":"","InChIKey":"JGOAIQNSOGZNBX-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Adiphenine","Derivatization":"No"},{"Metabolite":"2,2-Dimethyl-3-heptene trans","retention time":"15.535129","quantified m/z":"69.069923","PubChem ID":"5352650","KEGG I":"","InChIKey":"BQOCYCICSYUPRF-BQYQJAHWSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,2-Dimethyl-3-heptene trans","Derivatization":"No"},{"Metabolite":"2,6-Bis(tert-butyl)phenol","retention time":"15.562073","quantified m/z":"263.182648","PubChem ID":"31405","KEGG I":"","InChIKey":"DKCPKDPYUFEZCP-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,6-Bis(tert-butyl)phenol, TMS derivative","Derivatization":"Yes"},{"Metabolite":"3-ETHYLPENTANE","retention time":"15.60249","quantified m/z":"85.101212","PubChem ID":"12048","KEGG I":"","InChIKey":"AORMDLNPRGXHHL-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"LMFA11000702","Human Metabolome Database":"","Library Hit Name":"3-ETHYLPENTANE","Derivatization":"No"},{"Metabolite":"1,3-DIMETHYLCYCLOHEXANE","retention time":"15.66718","quantified m/z":"69.069946","PubChem ID":"11564","KEGG I":"","InChIKey":"SGVUHPSBDNVHKL-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1,3-DIMETHYLCYCLOHEXANE","Derivatization":"No"},{"Metabolite":"4-Piperidinecarboxamide","retention time":"15.702831","quantified m/z":"112.075714","PubChem ID":"3772","KEGG I":"","InChIKey":"DPBWFNDFMCCGGJ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-Piperidinecarboxamide","Derivatization":"No"},{"Metabolite":"1-Octadecylamine","retention time":"15.867454","quantified m/z":"85.101212","PubChem ID":"15793","KEGG I":"","InChIKey":"REYJJPSVUYRZGE-UHFFFAOYSA-N","ChEBI":"CHEBI:63866","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1-Octadecylamine","Derivatization":"No"},{"Metabolite":"2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol","retention time":"16.374918","quantified m/z":"218.166595","PubChem ID":"3300105","KEGG I":"","InChIKey":"AVNJCDRLZOVEDM-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol","Derivatization":"No"},{"Metabolite":"9,10-anthracenedione, 1-amino-4-[(4-methylphenyl)amino]-","retention time":"16.408564","quantified m/z":"328.121399","PubChem ID":"122751","KEGG I":"","InChIKey":"XATMSWLFSJLJTP-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"9,10-anthracenedione, 1-amino-4-[(4-methylphenyl)amino]-","Derivatization":"No"},{"Metabolite":"3,4-Methylenedioxymandelic acid","retention time":"16.859931","quantified m/z":"223.114807","PubChem ID":"119618","KEGG I":"","InChIKey":"CLUJFRCEPFNVHW-UHFFFAOYSA-N","ChEBI":"CHEBI:65054","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"3,4-Methylenedioxymandelic acid, 2TMS derivative","Derivatization":"Yes"},{"Metabolite":"Benzene, 1-(5,5-dimethyl-1-cyclopenten-1-yl)-2-methoxy-","retention time":"17.412307","quantified m/z":"187.111694","PubChem ID":"604555","KEGG I":"","InChIKey":"KVLBTCHVNKTHBS-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Benzene, 1-(5,5-dimethyl-1-cyclopenten-1-yl)-2-methoxy-","Derivatization":"No"},{"Metabolite":"Acid orange 7 (free acid)","retention time":"17.567207","quantified m/z":"77.021767","PubChem ID":"6799211","KEGG I":"","InChIKey":"VCNKRNUCSFJFQP-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Acid orange 7 (free acid)","Derivatization":"No"},{"Metabolite":"Galactofuranoside","retention time":"17.652137","quantified m/z":"73.046852","PubChem ID":"","KEGG I":"","InChIKey":"FXXMASDJFXBNPL-RSVSWTKNSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"α-l-Galactofuranoside, methyl 6-deoxy-2,3,5-tris-O-(trimethylsilyl)-","Derivatization":"Yes"},{"Metabolite":"2,2,5-TRIMETHYLHEXANE","retention time":"17.744629","quantified m/z":"99.116852","PubChem ID":"19041","KEGG I":"","InChIKey":"HHOSMYBYIHNXNO-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,2,5-TRIMETHYLHEXANE","Derivatization":"No"},{"Metabolite":"5-TERT-BUTYL-3,3-DIMETHYL-1-INDANONE","retention time":"17.879356","quantified m/z":"201.12735","PubChem ID":"608582","KEGG I":"","InChIKey":"UAYMLJQAJQASDB-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"5-TERT-BUTYL-3,3-DIMETHYL-1-INDANONE","Derivatization":"No"},{"Metabolite":"1,4-DIMETHYLCYCLOHEXANE","retention time":"18.0051","quantified m/z":"69.069923","PubChem ID":"11523","KEGG I":"","InChIKey":"QRMPKOFEUHIBNM-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"LMFA11000638","Human Metabolome Database":"","Library Hit Name":"1,4-DIMETHYLCYCLOHEXANE","Derivatization":"No"},{"Metabolite":"Iminostilbene","retention time":"18.051825","quantified m/z":"206.111099","PubChem ID":"9212","KEGG I":"","InChIKey":"LCGTWRLJTMHIQZ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Iminostilbene","Derivatization":"No"},{"Metabolite":"Sphingomyelin d18:0-C18:0","retention time":"18.121862","quantified m/z":"209.029083","PubChem ID":"15081686","KEGG I":"","InChIKey":"JCELSEVNSMXGKA-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sphingomyelin d18:0-C18:0","Derivatization":"No"},{"Metabolite":"D-Arabino-Hexonic acid","retention time":"18.130845","quantified m/z":"217.107483","PubChem ID":"","KEGG I":"","InChIKey":"","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"D-Arabino-Hexonic acid, 3-deoxy-2,5,6-tris-O-(trimethylsilyl)-, γ-lactone","Derivatization":"Yes"},{"Metabolite":"Lyxonic acid","retention time":"18.191039","quantified m/z":"73.046852","PubChem ID":"152955","KEGG I":"","InChIKey":"QXKAIJAYHKCRRA-UZBSEBFBSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"M000991_A178005-101-xxx_NA_1715,31_TRUE_MDN35_ALK_Lyxonic acid (5TMS)","Derivatization":"Yes"},{"Metabolite":"20-HDoHE","retention time":"18.267155","quantified m/z":"133.06488","PubChem ID":"16061143","KEGG I":"","InChIKey":"YUZXOJOCNGKDNI-LFVREGEGSA-N","ChEBI":"CHEBI:72615","LipidMAPS":"LMFA04000033","Human Metabolome Database":"","Library Hit Name":"20-HDoHE","Derivatization":"No"},{"Metabolite":"2,4-DIMETHYLPENTANE","retention time":"18.386819","quantified m/z":"57.069916","PubChem ID":"7907","KEGG I":"","InChIKey":"BZHMBWZPUJHVEE-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,4-DIMETHYLPENTANE","Derivatization":"No"},{"Metabolite":"CIS-4-NONENE","retention time":"18.52142","quantified m/z":"69.069901","PubChem ID":"5364454","KEGG I":"","InChIKey":"KPADFPAILITQBG-VQHVLOKHSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"CIS-4-NONENE","Derivatization":"No"},{"Metabolite":"4-Methoxy-2-allylphenol","retention time":"18.550051","quantified m/z":"176.119553","PubChem ID":"346056","KEGG I":"","InChIKey":"HINCKJDFBMTHPK-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-Methoxy-2-allylphenol","Derivatization":"No"},{"Metabolite":"3-ETHOXY-1-PHENYL-1,5-HEXADIENE","retention time":"18.550309","quantified m/z":"176.11972","PubChem ID":"5373742","KEGG I":"","InChIKey":"WTTVTGXLZBPQGO-VAWYXSNFSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"3-ETHOXY-1-PHENYL-1,5-HEXADIENE","Derivatization":"No"},{"Metabolite":"Mesosulfuron-methyl","retention time":"18.648879","quantified m/z":"275.08902","PubChem ID":"11409499","KEGG I":"","InChIKey":"NIFKBBMCXCMCAO-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Mesosulfuron-methyl","Derivatization":"No"},{"Metabolite":"3-Ethyl-3-methylheptane","retention time":"18.701182","quantified m/z":"43.054153","PubChem ID":"140213","KEGG I":"","InChIKey":"HSOMNBKXPGCNBH-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"3-Ethyl-3-methylheptane","Derivatization":"No"},{"Metabolite":"Thiacloprid-amide","retention time":"19.159247","quantified m/z":"128.052628","PubChem ID":"16212161","KEGG I":"","InChIKey":"LEZHOZPJYAQQNU-UVTDQMKNSA-N","ChEBI":"CHEBI:83543","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Thiacloprid-amide","Derivatization":"No"},{"Metabolite":"Trinexapac","retention time":"19.174539","quantified m/z":"251.146408","PubChem ID":"14371531","KEGG I":"","InChIKey":"DFFWZNDCNBOKDI-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Trinexapac","Derivatization":"No"},{"Metabolite":"1,5-Anhydrohexitol","retention time":"19.237802","quantified m/z":"73.046822","PubChem ID":"219984","KEGG I":"","InChIKey":"MPCAJMNYNOGXPB-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1,5-Anhydrohexitol, 4TMS derivative","Derivatization":"Yes"},{"Metabolite":"Thermopsoside, crotonoyl","retention time":"19.311938","quantified m/z":"128.089035","PubChem ID":"24208689","KEGG I":"","InChIKey":"OAZSPRBLFZZMMR-ONEGZZNKSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Thermopsoside, crotonoyl","Derivatization":"No"},{"Metabolite":"2,2,4-TRIMETHYLPENTANE","retention time":"20.070893","quantified m/z":"71.085548","PubChem ID":"10907","KEGG I":"","InChIKey":"NHTMVDHEPJAVLT-UHFFFAOYSA-N","ChEBI":"CHEBI:62805","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,2,4-TRIMETHYLPENTANE","Derivatization":"No"},{"Metabolite":"1-Decylamine","retention time":"20.165197","quantified m/z":"71.085548","PubChem ID":"8916","KEGG I":"","InChIKey":"MHZGKXUYDGKKIU-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1-Decylamine","Derivatization":"No"},{"Metabolite":"Cyclobutanecarboxylic acid, 1-amino-","retention time":"20.284173","quantified m/z":"42.033684","PubChem ID":"40469936","KEGG I":"","InChIKey":"FVTVMQPGKVHSEY-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Cyclobutanecarboxylic acid, 1-amino-","Derivatization":"No"},{"Metabolite":"Foramsulfuron","retention time":"20.358308","quantified m/z":"268.172913","PubChem ID":"11419598","KEGG I":"","InChIKey":"PXDNXJSDGQBLKS-UHFFFAOYSA-N","ChEBI":"CHEBI:83502","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Foramsulfuron","Derivatization":"No"},{"Metabolite":"1-NONENE","retention time":"20.587341","quantified m/z":"71.085548","PubChem ID":"31285","KEGG I":"","InChIKey":"JRZJOMJEPLMPRA-UHFFFAOYSA-N","ChEBI":"CHEBI:77443","LipidMAPS":"LMFA11000323","Human Metabolome Database":"","Library Hit Name":"1-NONENE","Derivatization":"No"},{"Metabolite":"Tritosulfuron","retention time":"20.636738","quantified m/z":"190.171631","PubChem ID":"11657899","KEGG I":"","InChIKey":"KVEQCVKVIFQSGC-UHFFFAOYSA-N","ChEBI":"CHEBI:83500","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Tritosulfuron","Derivatization":"No"},{"Metabolite":"Methyl-Lyxofuranoside","retention time":"20.692188","quantified m/z":"217.107391","PubChem ID":"12889243","KEGG I":"","InChIKey":"NALRCAPFICWVAQ-OEXCPVAWSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Methyl α-Lyxofuranoside, 3TMS derivative","Derivatization":"Yes"},{"Metabolite":"1-Piperidinecarboxaldehyde, 2-(1-formyl-2-pyrrolidinyl)-","retention time":"20.817962","quantified m/z":"99.067909","PubChem ID":"574479","KEGG I":"","InChIKey":"XOPGFEQBBMKUNI-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1-Piperidinecarboxaldehyde, 2-(1-formyl-2-pyrrolidinyl)-","Derivatization":"No"},{"Metabolite":"TERT-PENTYLBENZENE","retention time":"21.276258","quantified m/z":"71.049248","PubChem ID":"16295","KEGG I":"","InChIKey":"QHTJSSMHBLGUHV-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"TERT-PENTYLBENZENE","Derivatization":"No"},{"Metabolite":"Benzoic acid, 4-(4-butylcyclohexyl)-, 2,3-dicyano-4-ethoxyphenyl ester","retention time":"21.29871","quantified m/z":"243.211014","PubChem ID":"618325","KEGG I":"","InChIKey":"NDMLAEOMQIXOLG-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Benzoic acid, 4-(4-butylcyclohexyl)-, 2,3-dicyano-4-ethoxyphenyl ester","Derivatization":"No"},{"Metabolite":"Sulfurous acid, 2-ethylhexyl hexyl ester","retention time":"21.692088","quantified m/z":"265.125488","PubChem ID":"6420784","KEGG I":"","InChIKey":"SIYAMXBNJITGLS-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sulfurous acid, 2-ethylhexyl hexyl ester","Derivatization":"No"},{"Metabolite":"Trimethylsilyl 2,2-dimethyl-3,6,9,12,15,18,21,24-octaoxa-2-silahexacosan-26-oate","retention time":"22.448765","quantified m/z":"117.073059","PubChem ID":"91709831","KEGG I":"","InChIKey":"DDJQIIBHRUASLH-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Trimethylsilyl 2,2-dimethyl-3,6,9,12,15,18,21,24-octaoxa-2-silahexacosan-26-oate","Derivatization":"No"},{"Metabolite":"Inositol","retention time":"22.583487","quantified m/z":"217.107407","PubChem ID":"892","KEGG I":"","InChIKey":"CDAISMWEOUEBRE-UHFFFAOYSA-N","ChEBI":"CHEBI:24848","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"M000000_A202004-101-xxx_NA_0_TRUE_MDN35_ALK_similar to Inositol (6TMS)","Derivatization":"Yes"},{"Metabolite":"Heptadecanoic acid","retention time":"22.729476","quantified m/z":"117.03672","PubChem ID":"10465","KEGG I":"","InChIKey":"KEMQGTRYUADPNZ-UHFFFAOYSA-N","ChEBI":"CHEBI:32365","LipidMAPS":"LMFA01010017","Human Metabolome Database":"HMDB02259","Library Hit Name":"M000484_A214005-101-xxx_NA_2177,06_TRUE_MDN35_ALK_Heptadecanoic acid (1TMS)","Derivatization":"Yes"},{"Metabolite":"Phosphatidylcholine 16:0-22:5","retention time":"23.211815","quantified m/z":"171.083588","PubChem ID":"24778737","KEGG I":"","InChIKey":"ARDJUHDXABDVFH-ZHSIBHBUSA-N","ChEBI":"CHEBI:84796","LipidMAPS":"LMGP01010647","Human Metabolome Database":"HMDB07990","Library Hit Name":"Phosphatidylcholine 16:0-22:5","Derivatization":"No"},{"Metabolite":"Bergamottin","retention time":"23.274687","quantified m/z":"203.143204","PubChem ID":"5471349","KEGG I":"","InChIKey":"DBMJZOMNXBSRED-OQLLNIDSSA-N","ChEBI":"CHEBI:70476","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Bergamottin","Derivatization":"No"},{"Metabolite":"N,N'-DIMETHYL-2,2'-BIPYRROLIDINE","retention time":"23.400204","quantified m/z":"311.276642","PubChem ID":"14382599","KEGG I":"","InChIKey":"CUUDITMQWYGVGB-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"N,N'-DIMETHYL-2,2'-BIPYRROLIDINE","Derivatization":"No"},{"Metabolite":"2,3,4-TRIMETHYLPENTANE","retention time":"23.404923","quantified m/z":"99.116905","PubChem ID":"11269","KEGG I":"","InChIKey":"RLPGDEORIPLBNF-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"LMFA11000711","Human Metabolome Database":"","Library Hit Name":"2,3,4-TRIMETHYLPENTANE","Derivatization":"No"},{"Metabolite":"N-Allyladenosine","retention time":"23.47945","quantified m/z":"176.120209","PubChem ID":"97078","KEGG I":"","InChIKey":"WTYYPLSFICPDGL-QYVSTXNMSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"N-Allyladenosine","Derivatization":"No"},{"Metabolite":"2,4-DIMETHYL-1-HEPTENE","retention time":"23.614176","quantified m/z":"69.069923","PubChem ID":"123385","KEGG I":"","InChIKey":"CZGAOHSMVSIJJZ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,4-DIMETHYL-1-HEPTENE","Derivatization":"No"},{"Metabolite":"1,3-Methanopentalene, octahydro-","retention time":"23.768423","quantified m/z":"81.069931","PubChem ID":"556393","KEGG I":"","InChIKey":"CWYGMIBBXGZPNI-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1,3-Methanopentalene, octahydro-","Derivatization":"No"},{"Metabolite":"Butanal, O-methyloxime","retention time":"23.773172","quantified m/z":"73.052261","PubChem ID":"9576980","KEGG I":"","InChIKey":"BMDFNHAUSSAITP-AATRIKPKSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Butanal, O-methyloxime","Derivatization":"No"},{"Metabolite":"Octadecenoic acid_R1","retention time":"23.786377","quantified m/z":"129.036743","PubChem ID":"5282750","KEGG I":"","InChIKey":"LKOVPWSSZFDYPG-MSUUIHNZSA-M","ChEBI":"CHEBI:50572","LipidMAPS":"LMFA01030062","Human Metabolome Database":"","Library Hit Name":"M000487_A223003-101-xxx_NA_2281,52_TRUE_MDN35_ALK_Octadecenoic acid, 9-(E)- (1TMS)","Derivatization":"Yes"},{"Metabolite":"Octadecenoic acid_R2","retention time":"23.793686","quantified m/z":"129.036667","PubChem ID":"5282750","KEGG I":"","InChIKey":"LKOVPWSSZFDYPG-MSUUIHNZSA-M","ChEBI":"CHEBI:50572","LipidMAPS":"LMFA01030062","Human Metabolome Database":"","Library Hit Name":"M000486_A222001-101-xxx_NA_2277,83_TRUE_MDN35_ALK_Octadecenoic acid, 9-(Z)- (1TMS)","Derivatization":"Yes"},{"Metabolite":"Isorhamnetin-3-O-rutinoside","retention time":"23.930351","quantified m/z":"71.081146","PubChem ID":"5481663","KEGG I":"","InChIKey":"UIDGLYUNOUKLBM-GEBJFKNCSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Isorhamnetin-3-O-rutinoside","Derivatization":"No"},{"Metabolite":"l-Leucine, N-methyl-N-(2-methoxyethoxycarbonyl)-, tetradecyl ester","retention time":"23.979751","quantified m/z":"201.127457","PubChem ID":"91733217","KEGG I":"","InChIKey":"IPGFTCZIOGCJSU-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"l-Leucine, N-methyl-N-(2-methoxyethoxycarbonyl)-, tetradecyl ester","Derivatization":"No"},{"Metabolite":"OCTADECANOIC ACID TRIMETHYLSILYL ESTER","retention time":"24.056094","quantified m/z":"117.03672","PubChem ID":"87777","KEGG I":"","InChIKey":"DDLPZVTUKLKVQB-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"OCTADECANOIC ACID TRIMETHYLSILYL ESTER","Derivatization":"No"},{"Metabolite":"2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-propanol, 5-methoxy-2,2,8,8-tetramethyl-, acetate","retention time":"24.090205","quantified m/z":"357.169983","PubChem ID":"632131","KEGG I":"","InChIKey":"GICICPRAWWDLFS-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-propanol, 5-methoxy-2,2,8,8-tetramethyl-, acetate","Derivatization":"No"},{"Metabolite":"l-Alanine, N-ethoxycarbonyl-, undec-10-enyl ester","retention time":"24.139605","quantified m/z":"116.052666","PubChem ID":"6422313","KEGG I":"","InChIKey":"KROBBJFCWIPTFQ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"l-Alanine, N-ethoxycarbonyl-, undec-10-enyl ester","Derivatization":"No"},{"Metabolite":"Phosphatidylcholine 19:0-18:1","retention time":"24.379172","quantified m/z":"116.052719","PubChem ID":"","KEGG I":"","InChIKey":"","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylcholine 19:0-18:1","Derivatization":"No"},{"Metabolite":"N4-Anisoyl-2'-deoxycytidine","retention time":"24.611142","quantified m/z":"295.172211","PubChem ID":"191072","KEGG I":"","InChIKey":"ZASFNFUJGOZQBW-GZBFAFLISA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"N4-Anisoyl-2'-deoxycytidine","Derivatization":"No"},{"Metabolite":"Kinetin-9-riboside","retention time":"24.997358","quantified m/z":"203.115479","PubChem ID":"20345","KEGG I":"","InChIKey":"CAGLGYNQQSIUGX-SDBHATRESA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Kinetin-9-riboside","Derivatization":"No"},{"Metabolite":"2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-3-PYRIDINECARBOXAMIDE","retention time":"25.257826","quantified m/z":"294.315369","PubChem ID":"101618146","KEGG I":"","InChIKey":"MCMNJFUSJFHDPX-UHFFFAOYSA-N","ChEBI":"undefined","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2-BUTOXY-N-(2-(DIETHYLAMINO)ETHYL)-3-PYRIDINECARBOXAMIDE","Derivatization":"No"},{"Metabolite":"Eicosan-1-ol","retention time":"25.529095","quantified m/z":"355.339325","PubChem ID":"12404","KEGG I":"","InChIKey":"BTFJIXJJCSYFAL-UHFFFAOYSA-N","ChEBI":"CHEBI:75627","LipidMAPS":"LMFA05000221","Human Metabolome Database":"HMDB11619","Library Hit Name":"M000746_A232005-101-xxx_NA_0_TRUE_MDN35_ALK_Eicosan-1-ol, n- (1TMS)","Derivatization":"Yes"},{"Metabolite":"Sphingomyelin d18:0-C23:0","retention time":"25.531767","quantified m/z":"355.33905","PubChem ID":"76043687","KEGG I":"","InChIKey":"CRPAVAKPGRALOU-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sphingomyelin d18:0-C23:0","Derivatization":"No"},{"Metabolite":"Phosphatidylethanolamine lyso 20:1","retention time":"25.722201","quantified m/z":"309.151947","PubChem ID":"132993469","KEGG I":"","InChIKey":"URXPORXPKXWHEF-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylethanolamine lyso 20:1","Derivatization":"No"},{"Metabolite":"Phosphatidylcholine 18:0-20:0 / 16:0-22:0","retention time":"25.909001","quantified m/z":"97.002632","PubChem ID":"","KEGG I":"","InChIKey":"","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylcholine 18:0-20:0 / 16:0-22:0","Derivatization":"No"},{"Metabolite":"NAD+","retention time":"26.129052","quantified m/z":"329.03244","PubChem ID":"10897651","KEGG I":"","InChIKey":"BAWFJGJZGIEFAR-NNYOXOHSSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"NAD+","Derivatization":"No"},{"Metabolite":"2,3-DIMETHYLBUTANE","retention time":"26.380541","quantified m/z":"281.051178","PubChem ID":"6589","KEGG I":"","InChIKey":"ZFFMLCVRJBZUDZ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,3-DIMETHYLBUTANE","Derivatization":"No"},{"Metabolite":"Haploperoside C Acetate","retention time":"26.638109","quantified m/z":"153.163757","PubChem ID":"20106092","KEGG I":"","InChIKey":"SRRSXTUHQTVABO-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Haploperoside C Acetate","Derivatization":"No"},{"Metabolite":"Heptane, 4-methylene-","retention time":"27.148477","quantified m/z":"110.109055","PubChem ID":"519193","KEGG I":"","InChIKey":"FYUUBXZYRPRIHC-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Heptane, 4-methylene-","Derivatization":"No"},{"Metabolite":"rubusoside","retention time":"27.588578","quantified m/z":"105.999138","PubChem ID":"90659180","KEGG I":"","InChIKey":"YWPVROCHNBYFTP-YXHQYMSVSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"rubusoside","Derivatization":"No"},{"Metabolite":"2,3-Dimethyl-5,6-dihydro-1,4-oxathiine","retention time":"27.676116","quantified m/z":"130.044418","PubChem ID":"548058","KEGG I":"","InChIKey":"PTTNBODNLVGCSY-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"2,3-Dimethyl-5,6-dihydro-1,4-oxathiine","Derivatization":"No"},{"Metabolite":"1-(2-(3-CYCLOHEXENYL)ETHYL)SILATRANE","retention time":"27.75474","quantified m/z":"174.112854","PubChem ID":"337486","KEGG I":"","InChIKey":"CTIDMPCTUFVTFC-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1-(2-(3-CYCLOHEXENYL)ETHYL)SILATRANE","Derivatization":"No"},{"Metabolite":"Phosphatidylcholine lyso 16:0","retention time":"27.882302","quantified m/z":"197.22641","PubChem ID":"9827122","KEGG I":"","InChIKey":"NEGQHKSYEYVFTD-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylcholine lyso 16:0","Derivatization":"No"},{"Metabolite":"Benzenesulfonamide, N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-4-methoxy-3-methyl-","retention time":"28.223378","quantified m/z":"158.099609","PubChem ID":"1260176","KEGG I":"","InChIKey":"DRPJWKSQHCFVEN-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Benzenesulfonamide, N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-4-methoxy-3-methyl-","Derivatization":"No"},{"Metabolite":"N-Acetylethylenediamine","retention time":"28.266696","quantified m/z":"73.052231","PubChem ID":"66082","KEGG I":"","InChIKey":"DAKZISABEDGGSV-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"N-Acetylethylenediamine","Derivatization":"No"},{"Metabolite":"Pipecolic acid, N-hexyloxycarbonyl-, heptadecyl ester","retention time":"28.29546","quantified m/z":"212.237289","PubChem ID":"","KEGG I":"","InChIKey":"undefined","ChEBI":"","LipidMAPS":"91734563","Human Metabolome Database":"","Library Hit Name":"Pipecolic acid, N-hexyloxycarbonyl-, heptadecyl ester","Derivatization":"No"},{"Metabolite":"HENEICOSANOIC ACID TRIMETHYLSILYL ESTER","retention time":"28.591857","quantified m/z":"117.03672","PubChem ID":"526088","KEGG I":"","InChIKey":"RZWSAJMDACSTKQ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"HENEICOSANOIC ACID TRIMETHYLSILYL ESTER","Derivatization":"No"},{"Metabolite":"6-Methyl-2-(4-methylphenyl)-7-(3,4-dimethylphenylmethyl)indolizine","retention time":"29.025653","quantified m/z":"339.198334","PubChem ID":"630925","KEGG I":"","InChIKey":"VEJVFOFQEHUNGB-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"6-Methyl-2-(4-methylphenyl)-7-(3,4-dimethylphenylmethyl)indolizine","Derivatization":"No"},{"Metabolite":"Man6GlcNAc-VI","retention time":"29.582523","quantified m/z":"371.297394","PubChem ID":"132993876","KEGG I":"","InChIKey":"MFJUBYIWHUWRJW-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Man6GlcNAc-VI","Derivatization":"No"},{"Metabolite":"1,8-cis-Undecadien-5-yne 3,7-bis-trimethylsilyl ether","retention time":"31.522442","quantified m/z":"227.18248","PubChem ID":"91696575","KEGG I":"","InChIKey":"FDGMUOLQCWPXOG-QBFSEMIESA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1,8-cis-Undecadien-5-yne 3,7-bis-trimethylsilyl ether","Derivatization":"No"},{"Metabolite":"Rubone","retention time":"32.524026","quantified m/z":"175.078445","PubChem ID":"5951499","KEGG I":"","InChIKey":"VHCQVGQULWFQTM-VOTSOKGWSA-N","ChEBI":"","LipidMAPS":"LMPK12120286","Human Metabolome Database":"","Library Hit Name":"Rubone","Derivatization":"No"},{"Metabolite":"N4-Acetylsulfamethazine","retention time":"33.089873","quantified m/z":"125.987686","PubChem ID":"66855","KEGG I":"","InChIKey":"LJKAKWDUZRJNPJ-UHFFFAOYSA-N","ChEBI":"CHEBI:83457","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"N4-Acetylsulfamethazine","Derivatization":"No"},{"Metabolite":"Phosphatidylcholine 14:0-16:0","retention time":"33.983556","quantified m/z":"156.005753","PubChem ID":"129657","KEGG I":"","InChIKey":"RFVFQQWKPSOBED-PSXMRANNSA-N","ChEBI":"CHEBI:75062","LipidMAPS":"LMGP01010481","Human Metabolome Database":"HMDB07869","Library Hit Name":"Phosphatidylcholine 14:0-16:0","Derivatization":"No"},{"Metabolite":"Phosphatidylethanolamine alkenyl 18:0-22:1","retention time":"34.398262","quantified m/z":"337.321625","PubChem ID":"132993589","KEGG I":"","InChIKey":"MIKCEBQQTIVKSQ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Phosphatidylethanolamine alkenyl 18:0-22:1","Derivatization":"No"},{"Metabolite":"Octaethylene glycol","retention time":"34.944599","quantified m/z":"117.073051","PubChem ID":"78798","KEGG I":"","InChIKey":"GLZWNFNQMJAZGY-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Octaethylene glycol, 2TMS derivative","Derivatization":"Yes"},{"Metabolite":"Ethylamine, N,N-dinonyl-2-(2-thiophenyl)-","retention time":"35.272432","quantified m/z":"282.224854","PubChem ID":"6426104","KEGG I":"","InChIKey":"JIJKVVUKZCSPRV-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Ethylamine, N,N-dinonyl-2-(2-thiophenyl)-","Derivatization":"No"},{"Metabolite":"Leu-Leu-Tyr","retention time":"35.95504","quantified m/z":"121.101196","PubChem ID":"4584009","KEGG I":"","InChIKey":"UCNNZELZXFXXJQ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Leu-Leu-Tyr","Derivatization":"No"},{"Metabolite":"4-Coumaroylcholine","retention time":"38.829188","quantified m/z":"263.131622","PubChem ID":"156745","KEGG I":"","InChIKey":"WRLCNNSWESNISL-UHFFFAOYSA-O","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"4-Coumaroylcholine","Derivatization":"No"},{"Metabolite":"5-methoxypodophyllotoxin","retention time":"40.073152","quantified m/z":"252.003082","PubChem ID":"3035544","KEGG I":"","InChIKey":"PDQAOYGENRRPQO-UXDKQJBESA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"5-methoxypodophyllotoxin","Derivatization":"No"},{"Metabolite":"Glucomalcomiin","retention time":"46.362167","quantified m/z":"316.032654","PubChem ID":"132993925","KEGG I":"","InChIKey":"CGAALQATDWOQFD-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Glucomalcomiin","Derivatization":"No"},{"Metabolite":"1,3-Dipentyl-heptabarbital","retention time":"49.900957","quantified m/z":"361.156006","PubChem ID":"632353","KEGG I":"","InChIKey":"FQEJSFKPBLLLGV-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"1,3-Dipentyl-heptabarbital","Derivatization":"No"},{"Metabolite":"Sissotrine","retention time":"49.950356","quantified m/z":"163.031509","PubChem ID":"5358913","KEGG I":"","InChIKey":"LFEUICHQZGNOHD-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Sissotrine","Derivatization":"No"},{"Metabolite":"Phosphatidylcholine 15:0-16:0","retention time":"50.152446","quantified m/z":"190.171616","PubChem ID":"24778655","KEGG I":"","InChIKey":"LLHISNQVRRYJGL-DIPNUNPCSA-N","ChEBI":"","LipidMAPS":"LMGP01010532","Human Metabolome Database":"HMDB07935","Library Hit Name":"Phosphatidylcholine 15:0-16:0","Derivatization":"No"},{"Metabolite":"Ajmaline","retention time":"53.812225","quantified m/z":"165.011154","PubChem ID":"6100671","KEGG I":"","InChIKey":"CJDRUOGAGYHKKD-RQBLFBSQSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"Ajmaline","Derivatization":"No"},{"Metabolite":"N4-Acetylsulfadimethoxine","retention time":"59.933258","quantified m/z":"240.980484","PubChem ID":"473359","KEGG I":"","InChIKey":"WIYOSEJTAADVPJ-UHFFFAOYSA-N","ChEBI":"","LipidMAPS":"","Human Metabolome Database":"","Library Hit Name":"N4-Acetylsulfadimethoxine","Derivatization":"No"}]
}

}