{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001897","ANALYSIS_ID":"AN003078","VERSION":"1","CREATED_ON":"August 3, 2021, 2:19 pm"},

"PROJECT":{"PROJECT_TITLE":"Untargeted metabolomics to understand metabolism of local source of insulin in the eye governed by phagocytosis and starvation","PROJECT_TYPE":"Untargeted Metabolomics (UPLC-MS/MS)","PROJECT_SUMMARY":"Untargeted metabolite analysis was performed on a Thermo Orbitrap IDX Tribrid MS to understand changes in metabolites in eye retina and RPE tissue during starvation. This study also probes the role of certain metabolites during phagocytosis.","INSTITUTE":"University of Virginia","DEPARTMENT":"Center of Cell Clearance , Microbiology, Immunology, and Cancer Biology","LABORATORY":"Kodi Ravichandraan Lab","LAST_NAME":"Etchegaray","FIRST_NAME":"Iker","ADDRESS":"Department of Microbiology, Immunology, and Cancer Biology, University of Virginia","EMAIL":"jie3c@virginia.edu; kr4h@virginia.edu; nw5es@virginia.edu","PHONE":"4023109931"},

"STUDY":{"STUDY_TITLE":"A local source of insulin in the eye governed by phagocytosis and starvation","STUDY_SUMMARY":"Untargeted metabolite analysis was performed on a Thermo Orbitrap IDX Tribrid MS to understand changes in metabolites in eye retina and RPE tissue during starvation. This study also probes the role of certain metabolites during phagocytosis.","INSTITUTE":"University of Virginia","DEPARTMENT":"Center of Cell Clearance , Microbiology, Immunology, and Cancer Biology","LABORATORY":"Kodi Ravichandraan Lab","LAST_NAME":"Etchegaray","FIRST_NAME":"Iker","ADDRESS":"Center of Cell Clearance , Microbiology, Immunology, and Cancer Biology","EMAIL":"kr4h@virginia.edu; jie3c@virginia.edu; nw5es@virginia.edu;","NUM_GROUPS":"4","TOTAL_SUBJECTS":"2","STUDY_TYPE":"Untargeted Metabolomics","PHONE":"4023109931"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Sample_n_001",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_001","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_002",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_002","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_003",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_003","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_004",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_004","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_005",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_005","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_006",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_006","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_007",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_007","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_008",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_008","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_009",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_009","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_010",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_010","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_011",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_011","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_012",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_012","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_013",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_013","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_014",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_014","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_015",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_015","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_016",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_016","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_017",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_017","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_018",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_018","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_019",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_019","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_020",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_020","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_QC1",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_QC1","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_QC2",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_QC2","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_QC3",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_QC3","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_QC4",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_QC4","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_n_QC5",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_neg_QC5","ionizationMode":"Negative"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_001",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_001","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_002",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_002","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_003",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_003","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_004",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_004","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_005",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_005","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_006",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_006","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_007",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_007","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_008",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_008","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_009",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_009","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_010",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_010","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_011",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_011","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_012",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_012","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_013",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_013","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_014",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_014","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_015",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_015","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_016",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_016","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_017",
"Factors":{"group":"WT_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_017","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_018",
"Factors":{"group":"WT_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_018","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_019",
"Factors":{"group":"KO_Retina"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_019","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_020",
"Factors":{"group":"KO_RPE"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_020","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_QC1",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_QC1","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_QC2",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_QC2","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_QC3",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_QC3","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_QC4",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_QC4","ionizationMode":"Positive"}
},
{
"Subject ID":"-",
"Sample ID":"Sample_p_QC5",
"Factors":{"group":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"x03042021x_pos_QC5","ionizationMode":"Positive"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Overnight fasted mice were euthanized with avertin after light onset. Five replicates each of both Retinal and RPE tissues (from wild type and knock out mice) were harvested/dissected, flash frozen and stored in -80 ºC until extraction. Tissues were thawed on ice and extracted using methanol:chloroform (2:1) at 4C and phase separated using water. Top aq. phase was recovered as metabolite mixture and dried overnight in speedVac and reconstituted in 100 µL of 0.1% Formic acid in water. Ten µl from each tube was removed to create a pooled QC sample that was injected at the beginning and end of the MS sequence run and additional QC samples were injected after every 5 sample injection.","SAMPLE_TYPE":"Eye tissue"},

"TREATMENT":{"TREATMENT_SUMMARY":"NA"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Overnight fasted mice were euthanized with avertin after light onset. Five replicates each of both Retinal and RPE tissues (from wild type and knock out mice) were harvested/dissected, flash frozen and stored in -80 ºC until extraction. Tissues were thawed on ice and extracted using methanol:chloroform (2:1) at 4C and phase separated using water. Top aq. phase was recovered as metabolite mixture and dried overnight in speedVac and reconstituted in 100 µL of 0.1% Formic acid in water. Ten µl from each tube was removed to create a pooled QC sample that was injected at the beginning and end of the MS sequence run and additional QC samples were injected after every 5 sample injection.","PROCESSING_STORAGE_CONDITIONS":"-80℃","EXTRACT_STORAGE":"-80℃"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Low pH polar","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters Acquity BEH C18 (100 x 2mm, 1.7um)","FLOW_GRADIENT":"0-8 minutes 50% B, 8 – 13 minutes held at 98% B, 13.1 to 15.0 minutes revert to 0% B to re-equilibration for next injection","FLOW_RATE":"0.25 mL/min","COLUMN_TEMPERATURE":"30C","SOLVENT_A":"0.1% Formic acid in water","SOLVENT_B":"0.1% Formic acid in Methanol"},

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

"MS":{"INSTRUMENT_NAME":"Orbitrap IDX","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Conventional DDA mode was used for data acquisition and samples were randomized during extraction and analysis on the mass spectrometer. The injection volume was 5 µL. ESI source condition were set as follows: Ion source type: H-ESI; positive ion voltage set at 3500 and negative at 2500. Sheath gas was set at 35 and auxiliary gas at 7. Ion transfer tube temperature was set at 275 °C while the vaporizer temperature was set at 320 °C. Data was acquired in full MS mode (1 µscan) at a resolution of 120,000 with a scan range of 67-1000 m/z at a normalized AGC Target of 25% and 50 millisecond of maximum injection time was allowed. RF lens amplitude was set at 35%. Tandem MS/MS performed by applying quadrupole isolation with an isolation window of 1.6 m/z. Activation type was set at HCD and masses were fragmented with HCD Assisted Collision Energy (%) of 15,35,50. Fragment masses were detected by Orbitrap at a resolution of 30,000. For data analysis, Thermo *.RAW files were converted to open source *.mzML format using msConvert software (http://proteowizard.sourceforge.net/download.html) and brought into MS-DIAL software for analysis (http://prime.psc.riken.jp/compms/msdial/main.html). MS-DIAL analysis parameters were as follows: MS1 tolerance was set at 0.01 Da and Ms2 tolerance at 0.025 Da. Data was collected from 0-15 min at a mass range from 50-1000 Da. Peak detection was performed with a minimum peak height of 1x105 and mass slice width of 0.1 Da. Metabolites were identified by searching the MS2 spectra in MS-DIAL public database (290,915 records for positive and 36,848 entries for negative mode; Version 14) using a mass tolerance of 0.01 Da for MS1 and 0.05 Da for MS/MS with identification score cutoff of 60%. Additionally, peaks were also searched against in-house IROA library (in both positive and negative mode) with a mass tolerance of 0.01, identification cutoff of 90% and RT tolerance of 0.5 min (Mass Spectrometry Metabolite Library of Standards (MSMLS); http://iroatech.com/). For peak alignment maximum retention tolerance was set at 0.2 min."},

"MS_METABOLITE_DATA":{
"Units":"intensity",

"Data":[{"Metabolite":"BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE (IORA)","Sample_p_001":"306095","Sample_p_002":"243.8007813","Sample_p_003":"276064","Sample_p_004":"243.8007813","Sample_p_005":"299529","Sample_p_006":"243.8007813","Sample_p_007":"212795","Sample_p_008":"243.8007813","Sample_p_009":"238940","Sample_p_010":"243.8007813","Sample_p_011":"263754","Sample_p_012":"243.8007813","Sample_p_013":"249018","Sample_p_014":"5294","Sample_p_015":"385136","Sample_p_016":"243.8007813","Sample_p_017":"265536","Sample_p_018":"243.8007813","Sample_p_019":"188268","Sample_p_020":"243.8007813","Sample_p_QC1":"97530","Sample_p_QC2":"79731","Sample_p_QC3":"91870","Sample_p_QC4":"96039","Sample_p_QC5":"121124"},{"Metabolite":"URIDINE 5'-DIPHOSPHATE (IORA)","Sample_p_001":"165584","Sample_p_002":"305557","Sample_p_003":"178022","Sample_p_004":"205781","Sample_p_005":"195371","Sample_p_006":"160722","Sample_p_007":"126954","Sample_p_008":"132629","Sample_p_009":"278847","Sample_p_010":"244309","Sample_p_011":"165052","Sample_p_012":"335676","Sample_p_013":"192306","Sample_p_014":"170492","Sample_p_015":"312315","Sample_p_016":"251201","Sample_p_017":"172648","Sample_p_018":"252223","Sample_p_019":"206834","Sample_p_020":"202779","Sample_p_QC1":"209554","Sample_p_QC2":"220677","Sample_p_QC3":"190628","Sample_p_QC4":"189785","Sample_p_QC5":"183152"},{"Metabolite":"S-ADENOSYLHOMOCYSTEINE (IORA)","Sample_p_001":"247294","Sample_p_002":"8323","Sample_p_003":"151908","Sample_p_004":"5273","Sample_p_005":"176539","Sample_p_006":"2404","Sample_p_007":"103476","Sample_p_008":"4110","Sample_p_009":"142013","Sample_p_010":"3034","Sample_p_011":"129089","Sample_p_012":"214.461792","Sample_p_013":"155905","Sample_p_014":"2519","Sample_p_015":"263010","Sample_p_016":"214.461792","Sample_p_017":"164451","Sample_p_018":"214.461792","Sample_p_019":"130766","Sample_p_020":"2145","Sample_p_QC1":"71126","Sample_p_QC2":"50559","Sample_p_QC3":"26405","Sample_p_QC4":"25555","Sample_p_QC5":"29087"},{"Metabolite":"L-Glutamic acid","Sample_p_001":"8679973","Sample_p_002":"3287","Sample_p_003":"6736082","Sample_p_004":"22069","Sample_p_005":"9292237","Sample_p_006":"41343","Sample_p_007":"7185274","Sample_p_008":"44700","Sample_p_009":"5686175","Sample_p_010":"23028","Sample_p_011":"5893987","Sample_p_012":"11693","Sample_p_013":"9578563","Sample_p_014":"48983","Sample_p_015":"10080308","Sample_p_016":"44822","Sample_p_017":"9320308","Sample_p_018":"53805","Sample_p_019":"8038388","Sample_p_020":"37001","Sample_p_QC1":"2567634","Sample_p_QC2":"3232865","Sample_p_QC3":"2881736","Sample_p_QC4":"3409652","Sample_p_QC5":"3122512"},{"Metabolite":"Glycine","Sample_p_001":"2840466","Sample_p_002":"683485","Sample_p_003":"2027052","Sample_p_004":"486158","Sample_p_005":"2460752","Sample_p_006":"405621","Sample_p_007":"1322034","Sample_p_008":"375110","Sample_p_009":"2154330","Sample_p_010":"413545","Sample_p_011":"1259324","Sample_p_012":"358059","Sample_p_013":"2542710","Sample_p_014":"284552","Sample_p_015":"2049511","Sample_p_016":"291274","Sample_p_017":"867148","Sample_p_018":"188301","Sample_p_019":"1663306","Sample_p_020":"394695","Sample_p_QC1":"1115826","Sample_p_QC2":"1126982","Sample_p_QC3":"1043502","Sample_p_QC4":"1213929","Sample_p_QC5":"1148693"},{"Metabolite":"LYSINE (IORA)","Sample_p_001":"4816986","Sample_p_002":"1748663","Sample_p_003":"4189132","Sample_p_004":"1393250","Sample_p_005":"4830226","Sample_p_006":"1543806","Sample_p_007":"3466880","Sample_p_008":"1621910","Sample_p_009":"3604705","Sample_p_010":"1083341","Sample_p_011":"3895596","Sample_p_012":"1398999","Sample_p_013":"5708468","Sample_p_014":"2110393","Sample_p_015":"6455385","Sample_p_016":"1711762","Sample_p_017":"4156883","Sample_p_018":"1424524","Sample_p_019":"4943396","Sample_p_020":"1289831","Sample_p_QC1":"2573127","Sample_p_QC2":"2681010","Sample_p_QC3":"2569712","Sample_p_QC4":"2465006","Sample_p_QC5":"2622980"},{"Metabolite":"Aspartic acid","Sample_p_001":"32410192","Sample_p_002":"1116171","Sample_p_003":"27391750","Sample_p_004":"1150216","Sample_p_005":"34801712","Sample_p_006":"1067229","Sample_p_007":"24711104","Sample_p_008":"643651","Sample_p_009":"24525266","Sample_p_010":"792945","Sample_p_011":"21992046","Sample_p_012":"776554","Sample_p_013":"33797776","Sample_p_014":"804250","Sample_p_015":"35173684","Sample_p_016":"644471","Sample_p_017":"27399638","Sample_p_018":"1173034","Sample_p_019":"27641134","Sample_p_020":"491562","Sample_p_QC1":"13072026","Sample_p_QC2":"12420670","Sample_p_QC3":"12087676","Sample_p_QC4":"12213993","Sample_p_QC5":"12323912"},{"Metabolite":"CYTIDINE MONOPHOSPHATE (IORA)","Sample_p_001":"640623","Sample_p_002":"20885","Sample_p_003":"611376","Sample_p_004":"34331","Sample_p_005":"612069","Sample_p_006":"5310","Sample_p_007":"439129","Sample_p_008":"13957","Sample_p_009":"497910","Sample_p_010":"14574","Sample_p_011":"554470","Sample_p_012":"8385","Sample_p_013":"711600","Sample_p_014":"278.2243164","Sample_p_015":"884625","Sample_p_016":"15012","Sample_p_017":"560411","Sample_p_018":"9346","Sample_p_019":"574012","Sample_p_020":"16385","Sample_p_QC1":"259879","Sample_p_QC2":"252394","Sample_p_QC3":"288298","Sample_p_QC4":"326197","Sample_p_QC5":"261832"},{"Metabolite":"ARGININE (IORA)","Sample_p_001":"6454534","Sample_p_002":"4078977","Sample_p_003":"4467331","Sample_p_004":"3277044","Sample_p_005":"4560342","Sample_p_006":"4029102","Sample_p_007":"3865696","Sample_p_008":"4035040","Sample_p_009":"3899805","Sample_p_010":"3321806","Sample_p_011":"5315513","Sample_p_012":"3852587","Sample_p_013":"5739836","Sample_p_014":"4589328","Sample_p_015":"6730320","Sample_p_016":"4325526","Sample_p_017":"4945694","Sample_p_018":"4138478","Sample_p_019":"5037984","Sample_p_020":"3673427","Sample_p_QC1":"3977884","Sample_p_QC2":"4100246","Sample_p_QC3":"3898085","Sample_p_QC4":"4204833","Sample_p_QC5":"4123178"},{"Metabolite":"GLUTAMINE 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Mz":"364.06485","Formula":"C10H14N5O8P","KEGG":"C00144"},{"Metabolite":"ADENINE (IORA)","Average Rt(min)":"1.771","Average Mz":"136.06216","Formula":"C5H5N5","KEGG":"C00147"},{"Metabolite":"Adenine","Average Rt(min)":"2.969","Average Mz":"136.06195","Formula":"C5H5N5","KEGG":"C00147"},{"Metabolite":"NICOTINAMIDE (IORA)","Average Rt(min)":"1.624","Average Mz":"123.05556","Formula":"C6H6N2O","KEGG":"C00153"},{"Metabolite":"5'-S-Methylthioadenosine","Average Rt(min)":"5.726","Average Mz":"298.0968","Formula":"C11H15N5O3S","KEGG":"C00170"},{"Metabolite":"Thymine","Average Rt(min)":"4.234","Average Mz":"127.05041","Formula":"C5H6N2O2","KEGG":"C00178"},{"Metabolite":"AGMATINE SULFATE (IORA)","Average Rt(min)":"1.345","Average Mz":"131.12949","Formula":"C5H14N4","KEGG":"C00179"},{"Metabolite":"Benzoic acid","Average Rt(min)":"2.789","Average Mz":"123.0444","Formula":"C7H6O2","KEGG":"C00180"},{"Metabolite":"GUANINE (IORA)","Average Rt(min)":"1.814","Average Mz":"152.05701","Formula":"C5H5N5O","KEGG":"C00242"},{"Metabolite":"Taurine","Average Rt(min)":"1.516","Average Mz":"126.02217","Formula":"C2H7NO3S","KEGG":"C00245"},{"Metabolite":"SORBOSE (IORA)","Average Rt(min)":"1.202","Average Mz":"91.03938","Formula":"C6H12O6","KEGG":"C00247"},{"Metabolite":"PYRIDOXAL (IORA)","Average Rt(min)":"1.923","Average Mz":"168.06592","Formula":"C8H9NO3","KEGG":"C00250"},{"Metabolite":"NICOTINATE (IORA)","Average Rt(min)":"1.935","Average Mz":"124.03967","Formula":"C6H5NO2","KEGG":"C00253"},{"Metabolite":"HYPOXANTHINE (IORA)","Average Rt(min)":"2.247","Average Mz":"137.04596","Formula":"C5H4N4O","KEGG":"C00262"},{"Metabolite":"HOMOSERINE (IORA)","Average Rt(min)":"1.5","Average Mz":"120.06582","Formula":"C4H9NO3","KEGG":"C00263"},{"Metabolite":"D-Mannose-6-phosphate","Average Rt(min)":"1.826","Average Mz":"261.03723","Formula":"C6H13O9P","KEGG":"C00275"},{"Metabolite":"Aniline","Average Rt(min)":"2.614","Average Mz":"94.06538","Formula":"C6H7N","KEGG":"C00292"},{"Metabolite":"INOSINE (IORA)","Average Rt(min)":"3.287","Average Mz":"269.0885","Formula":"C10H12N4O5","KEGG":"C00294"},{"Metabolite":"URIDINE (IORA)","Average Rt(min)":"2.607","Average Mz":"245.07713","Formula":"C9H12N2O6","KEGG":"C00299"},{"Metabolite":"CREATINE (IORA)","Average Rt(min)":"1.553","Average Mz":"132.0771","Formula":"C4H9N3O2","KEGG":"C00300"},{"Metabolite":"SPERMIDINE (IORA)","Average Rt(min)":"1.126","Average Mz":"146.1655","Formula":"C7H19N3","KEGG":"C00315"},{"Metabolite":"L-CARNITINE (IORA)","Average Rt(min)":"1.463","Average Mz":"162.11279","Formula":"C7H15NO3","KEGG":"C00318"},{"Metabolite":"DErySphingosine","Average Rt(min)":"12.399","Average Mz":"300.29031","Formula":"C18H37NO2","KEGG":"C00319"},{"Metabolite":"CITRULLINE (IORA)","Average Rt(min)":"1.516","Average Mz":"176.10307","Formula":"C6H13N3O3","KEGG":"C00327"},{"Metabolite":"GLUCOSAMINE (IORA)","Average Rt(min)":"1.523","Average Mz":"180.08705","Formula":"C6H13NO5","KEGG":"C00329"},{"Metabolite":"DEOXYGUANOSINE (IORA)","Average Rt(min)":"2.971","Average Mz":"268.10452","Formula":"C10H13N5O4","KEGG":"C00330"},{"Metabolite":"METHYL 4-AMINOBUTYRATE (IORA)","Average Rt(min)":"1.5","Average Mz":"118.0866","Formula":"C5H11NO2","KEGG":"C00334"},{"Metabolite":"DEOXYGUANOSINE-MONOPHOSPHATE (IORA)","Average Rt(min)":"1.953","Average Mz":"348.0708","Formula":"C10H14N5O7P","KEGG":"C00362"},{"Metabolite":"DEOXYURIDINE-MONOPHOSPHATE (IORA)","Average Rt(min)":"14.862","Average Mz":"155.02956","Formula":"C9H13N2O8P","KEGG":"C00365"},{"Metabolite":"CYTOSINE (IORA)","Average Rt(min)":"1.767","Average Mz":"112.05092","Formula":"C4H5N3O","KEGG":"C00380"},{"Metabolite":"XANTHINE (IORA)","Average Rt(min)":"2.545","Average Mz":"153.04091","Formula":"C5H4N4O2","KEGG":"C00385"},{"Metabolite":"GUANOSINE (IORA)","Average Rt(min)":"3.287","Average Mz":"284.09897","Formula":"C10H13N5O5","KEGG":"C00387"},{"Metabolite":"HISTAMINE (IORA)","Average Rt(min)":"1.257","Average Mz":"112.08721","Formula":"C5H9N3","KEGG":"C00388"},{"Metabolite":"PIPECOLATE (IORA)","Average Rt(min)":"1.292","Average Mz":"130.08667","Formula":"C6H11NO2","KEGG":"C00408"},{"Metabolite":"DIHYDROURACIL (IORA)","Average Rt(min)":"1.962","Average Mz":"115.05051","Formula":"C4H6N2O2","KEGG":"C00429"},{"Metabolite":"5-AMINOPENTANOATE (IORA)","Average Rt(min)":"1.123","Average Mz":"118.08657","Formula":"C5H11NO2","KEGG":"C00431"},{"Metabolite":"N-alpha-Acetyl-L-ornithine","Average Rt(min)":"1.718","Average Mz":"175.10797","Formula":"C7H14N2O3","KEGG":"C00437"},{"Metabolite":"CYTIDINE (IORA)","Average Rt(min)":"1.767","Average Mz":"244.09326","Formula":"C9H13N3O5","KEGG":"C00475"},{"Metabolite":"PROPENOIC ACID","Average Rt(min)":"2.606","Average Mz":"73.02872","Formula":"C3H4O2","KEGG":"C00511"},{"Metabolite":"HYDROQUINONE","Average Rt(min)":"5.241","Average Mz":"111.0443","Formula":"C6H6O2","KEGG":"C00530"},{"Metabolite":"Cyclohexanamine","Average Rt(min)":"1.707","Average Mz":"100.1124","Formula":"C6H13N","KEGG":"C00571"},{"Metabolite":"PHOSPHORYLCHOLINE (IORA)","Average Rt(min)":"1.502","Average Mz":"184.07362","Formula":"C5H14NO4P","KEGG":"C00588"},{"Metabolite":"Phosphocholine","Average Rt(min)":"1.829","Average Mz":"184.07362","Formula":"C5H15NO4P","KEGG":"C00588"},{"Metabolite":"2,5-DIHYDROXYBENZOATE (IORA)","Average Rt(min)":"3.206","Average Mz":"155.02985","Formula":"C7H6O4","KEGG":"C00628"},{"Metabolite":"3-Hydroxyanthranilic acid","Average Rt(min)":"1.566","Average Mz":"154.05878","Formula":"C7H7NO3","KEGG":"C00632"},{"Metabolite":"3-HYDROXYANTHRANILATE (IORA)","Average Rt(min)":"3.063","Average Mz":"154.05005","Formula":"C7H7NO3","KEGG":"C00632"},{"Metabolite":"sn-Glycero-3-phosphocholine","Average Rt(min)":"1.512","Average Mz":"258.11041","Formula":"C8H21NO6P","KEGG":"C00670"},{"Metabolite":"Glycine-Betaine","Average Rt(min)":"2.355","Average Mz":"118.08657","Formula":"C5H11NO2","KEGG":"C00719"},{"Metabolite":"Nicotine","Average Rt(min)":"1.97","Average Mz":"163.12338","Formula":"C10H14N2","KEGG":"C00745"},{"Metabolite":"Pyridine","Average Rt(min)":"1.525","Average Mz":"80.04982","Formula":"C5H5N","KEGG":"C00747"},{"Metabolite":"SPERMINE (IORA)","Average Rt(min)":"1.055","Average Mz":"203.22342","Formula":"C10H26N4","KEGG":"C00750"},{"Metabolite":"RETINOATE (IORA)","Average Rt(min)":"11.465","Average Mz":"301.21619","Formula":"C20H28O2","KEGG":"C00777"},{"Metabolite":"UROCANATE (IORA)","Average Rt(min)":"1.931","Average Mz":"139.05048","Formula":"C6H6N2O2","KEGG":"C00785"},{"Metabolite":"Urocanic acid","Average Rt(min)":"14.748","Average Mz":"139.05489","Formula":"C6H6N2O2","KEGG":"C00785"},{"Metabolite":"Creatinine","Average Rt(min)":"3.377","Average Mz":"114.06654","Formula":"C4H7N3O","KEGG":"C00791"},{"Metabolite":"SPHINGANINE (IORA)","Average Rt(min)":"10.958","Average Mz":"302.30566","Formula":"C18H39NO2","KEGG":"C00836"},{"Metabolite":"4-PYRIDOXATE (IORA)","Average Rt(min)":"2.598","Average Mz":"184.05855","Formula":"C8H9NO4","KEGG":"C00847"},{"Metabolite":"Pantothenate","Average Rt(min)":"4.911","Average Mz":"220.11807","Formula":"C9H17NO5","KEGG":"C00864"},{"Metabolite":"DEOXYCYTIDINE (IORA)","Average Rt(min)":"1.93","Average Mz":"228.0981","Formula":"C9H13N3O4","KEGG":"C00881"},{"Metabolite":"3-METHYLADENINE (IORA)","Average Rt(min)":"1.98","Average Mz":"150.07745","Formula":"C6H7N5","KEGG":"C00913"},{"Metabolite":"Indoleacetic acid","Average Rt(min)":"5.785","Average Mz":"176.07422","Formula":"C10H9NO2","KEGG":"C00954"},{"Metabolite":"AMINOADIPATE (IORA)","Average Rt(min)":"1.63","Average Mz":"162.07652","Formula":"C6H11NO4","KEGG":"C00956"},{"Metabolite":"DIHYDROXYFUMARATE (IORA)","Average Rt(min)":"14.556","Average Mz":"149.01231","Formula":"C4H4O6","KEGG":"C00975"},{"Metabolite":"1,3-DIAMINOPROPANE (IORA)","Average Rt(min)":"1.182","Average Mz":"75.09198","Formula":"C3H10N2","KEGG":"C00986"},{"Metabolite":"TRIGONELLINE (IORA)","Average Rt(min)":"1.573","Average Mz":"138.05528","Formula":"C7H7NO2","KEGG":"C01004"},{"Metabolite":"O-PHOSPHOSERINE (IORA)","Average Rt(min)":"1.494","Average Mz":"186.01665","Formula":"C3H8NO6P","KEGG":"C01005"},{"Metabolite":"N8-Acetylspermidine","Average Rt(min)":"1.449","Average Mz":"188.17607","Formula":"C9H21N3O","KEGG":"C01029"},{"Metabolite":"4-GUANIDINOBUTANOATE (IORA)","Average Rt(min)":"1.837","Average Mz":"146.09273","Formula":"C5H11N3O2","KEGG":"C01035"},{"Metabolite":"1,3 Cyclohexanedione","Average Rt(min)":"14.78","Average Mz":"113.05998","Formula":"C6H8O2","KEGG":"C01066"},{"Metabolite":"THIAMINE MONOPHOSPHATE (IORA)","Average Rt(min)":"1.581","Average Mz":"173.04243","Formula":"C12H17N4O4PS","KEGG":"C01081"},{"Metabolite":"Trimethylamine N-oxide","Average Rt(min)":"10.755","Average Mz":"76.07593","Formula":"C3H9NO","KEGG":"C01104"},{"Metabolite":"DEOXYCARNITINE (IORA)","Average Rt(min)":"1.478","Average Mz":"146.12901","Formula":"C7H15NO2","KEGG":"C01181"},{"Metabolite":"1-AMINOCYCLOPROPANECARBOXYLATE (IORA)","Average Rt(min)":"1.52","Average Mz":"102.05519","Formula":"C4H7NO2","KEGG":"C01234"},{"Metabolite":"CYS-GLY (IORA)","Average Rt(min)":"1.588","Average Mz":"179.0484","Formula":"C5H10N2O3S","KEGG":"C01419"},{"Metabolite":"Cysteinylglycine","Average Rt(min)":"2.13","Average Mz":"179.04872","Formula":"C5H10N2O3S","KEGG":"C01419"},{"Metabolite":"Tacrine","Average Rt(min)":"9.95","Average Mz":"199.13092","Formula":"C13H14N2","KEGG":"C01453"},{"Metabolite":"trans-Ferulic acid","Average Rt(min)":"10.994","Average Mz":"177.05479","Formula":"C10H10O4","KEGG":"C01494"},{"Metabolite":"TYROSINE (IORA)","Average Rt(min)":"2.785","Average Mz":"182.08144","Formula":"C9H11NO3","KEGG":"C01536"},{"Metabolite":"CADAVERINE (IORA)","Average Rt(min)":"1.21","Average Mz":"103.12325","Formula":"C5H14N2","KEGG":"C01672"},{"Metabolite":"Erythrose","Average Rt(min)":"2.308","Average Mz":"121.03994","Formula":"C4H8O4","KEGG":"C01796"},{"Metabolite":"valeramide","Average Rt(min)":"5.901","Average Mz":"102.09171","Formula":"C5H11NO","KEGG":"C01842"},{"Metabolite":"OXOPROLINE (IORA)","Average Rt(min)":"1.514","Average Mz":"130.05026","Formula":"C5H7NO3","KEGG":"C01879"},{"Metabolite":"L-5-Oxoproline","Average Rt(min)":"2.584","Average Mz":"130.05005","Formula":"C5H7NO3","KEGG":"C01879"},{"Metabolite":"2-AMINOPHENOL (IORA)","Average Rt(min)":"1.533","Average Mz":"110.06036","Formula":"C6H7NO","KEGG":"C01987"},{"Metabolite":"5-VALEROLACTONE (IORA)","Average Rt(min)":"2.936","Average Mz":"101.06001","Formula":"C5H8O2","KEGG":"C02240"},{"Metabolite":"5-Methylcytosine","Average Rt(min)":"1.96","Average Mz":"126.06641","Formula":"C5H7N3O","KEGG":"C02376"},{"Metabolite":"1-METHYLADENOSINE (IORA)","Average Rt(min)":"1.98","Average Mz":"282.12018","Formula":"C11H15N5O4","KEGG":"C02494"},{"Metabolite":"2-HYDROXYPYRIDINE (IORA)","Average Rt(min)":"2.068","Average Mz":"96.04471","Formula":"C5H5NO","KEGG":"C02502"},{"Metabolite":"2-Phenylacetamide","Average Rt(min)":"2.79","Average Mz":"136.076","Formula":"C8H9NO","KEGG":"C02505"},{"Metabolite":"O-ACETYLCARNITINE (IORA)","Average Rt(min)":"1.842","Average Mz":"204.12355","Formula":"C9H17NO4","KEGG":"C02571"},{"Metabolite":"3-UREIDOPROPIONATE","Average Rt(min)":"1.957","Average Mz":"133.06096","Formula":"C4H8N2O3","KEGG":"C02642"},{"Metabolite":"Coniferyl aldehyde","Average Rt(min)":"9.272","Average Mz":"179.07057","Formula":"C10H10O3","KEGG":"C02666"},{"Metabolite":"N-ACETYLPUTRESCINE (IORA)","Average Rt(min)":"1.683","Average Mz":"131.11821","Formula":"C6H14N2O","KEGG":"C02714"},{"Metabolite":"N,N-Dimethylaniline","Average Rt(min)":"4.295","Average Mz":"122.09669","Formula":"C8H11N","KEGG":"C02846"},{"Metabolite":"1-Methylnicotinamide","Average Rt(min)":"1.449","Average Mz":"137.07115","Formula":"C7H9N2O","KEGG":"C02918"},{"Metabolite":"PALMITOYLCARNITINE (IORA)","Average Rt(min)":"11.019","Average Mz":"400.34143","Formula":"C23H45NO4","KEGG":"C02990"},{"Metabolite":"N,N-Acetylhistidine","Average Rt(min)":"2.752","Average Mz":"198.09514","Formula":"C8H11N3O3","KEGG":"C02997"},{"Metabolite":"N,N-Dimethylformamide","Average Rt(min)":"2.135","Average Mz":"74.06034","Formula":"C3H7NO","KEGG":"C03134"},{"Metabolite":"N,N-DIMETHYL-ARGININE (IORA)","Average Rt(min)":"1.506","Average Mz":"203.15074","Formula":"C8H18N4O2","KEGG":"C03626"},{"Metabolite":"2',4'-DIHYDROXYACETOPHENONE (IORA)","Average Rt(min)":"8.037","Average Mz":"153.05489","Formula":"C8H8O3","KEGG":"C03663"},{"Metabolite":"S-Carboxymethylcysteine","Average Rt(min)":"2.525","Average Mz":"180.03256","Formula":"C5H9NO4S","KEGG":"C03727"},{"Metabolite":"Dopamine","Average Rt(min)":"2.989","Average Mz":"154.08392","Formula":"C8H11NO2","KEGG":"C03758"},{"Metabolite":"3-HYDROXYMETHYLGLUTARATE (IORA)","Average Rt(min)":"2.726","Average Mz":"163.06161","Formula":"C6H10O5","KEGG":"C03761"},{"Metabolite":"N,N,N-TRIMETHYLLYSINE (IORA)","Average Rt(min)":"1.382","Average Mz":"189.1601","Formula":"C9H20N2O2","KEGG":"C03793"},{"Metabolite":"4-Methyl-5-thiazoleethanol","Average Rt(min)":"1.438","Average Mz":"144.04797","Formula":"C6H9NOS","KEGG":"C04294"},{"Metabolite":"N-Acetylhistamine","Average Rt(min)":"1.758","Average Mz":"154.09778","Formula":"C7H11N3O","KEGG":"C05135"},{"Metabolite":"AMINOISOBUTANOATE (IORA)","Average Rt(min)":"1.481","Average Mz":"104.071","Formula":"C4H9NO2","KEGG":"C05145"},{"Metabolite":"3-METHOXYTYRAMINE (IORA)","Average Rt(min)":"3.424","Average Mz":"168.10217","Formula":"C9H13NO2","KEGG":"C05587"},{"Metabolite":"5-Hydroxyindoleacetic acid","Average Rt(min)":"2.454","Average Mz":"192.06923","Formula":"C10H9NO3","KEGG":"C05635"},{"Metabolite":"5-Hydroxy-3-indoleacetic acid","Average Rt(min)":"4.003","Average Mz":"192.06601","Formula":"C10H9NO3","KEGG":"C05635"},{"Metabolite":"PHOSPHONOACETATE (IORA)","Average Rt(min)":"1.213","Average Mz":"140.99593","Formula":"C2H5O5P","KEGG":"C05682"},{"Metabolite":"Harmine","Average Rt(min)":"8.152","Average Mz":"213.10995","Formula":"C13H12N2O","KEGG":"C06538"},{"Metabolite":"Atrazine","Average Rt(min)":"4.621","Average Mz":"216.09973","Formula":"C8H14ClN5","KEGG":"C06551"},{"Metabolite":"Atrazine-desethyl","Average Rt(min)":"4.443","Average Mz":"188.06841","Formula":"C6H10ClN5","KEGG":"C06559"},{"Metabolite":"Desethyl atrazine","Average Rt(min)":"5.836","Average Mz":"188.07083","Formula":"C6H10ClN5","KEGG":"C06559"},{"Metabolite":"Triethanolamine","Average Rt(min)":"1.453","Average Mz":"150.11275","Formula":"C6H15NO3","KEGG":"C06771"},{"Metabolite":"DIETHANOLAMINE (IORA)","Average Rt(min)":"1.458","Average Mz":"106.08658","Formula":"C4H11NO2","KEGG":"C06772"},{"Metabolite":"Paracetamol","Average Rt(min)":"14.83","Average Mz":"152.07085","Formula":"C8H9NO2","KEGG":"C06804"},{"Metabolite":"Carbamazepine","Average Rt(min)":"9.716","Average Mz":"237.11026","Formula":"C15H12N2O","KEGG":"C06868"},{"Metabolite":"Levamisole","Average Rt(min)":"1.588","Average Mz":"205.08206","Formula":"C11H12N2S","KEGG":"C07070"},{"Metabolite":"Sulfadiazine","Average Rt(min)":"3.08","Average Mz":"251.06396","Formula":"C10H10N4O2S","KEGG":"C07658"},{"Metabolite":"Etidronate","Average Rt(min)":"3.618","Average Mz":"206.98033","Formula":"C2H8O7P2","KEGG":"C07736"},{"Metabolite":"1,4-Cyclohexanedione","Average Rt(min)":"10.634","Average Mz":"113.05997","Formula":"C6H8O2","KEGG":"C08063"},{"Metabolite":"SEBACATE (IORA)","Average Rt(min)":"9.529","Average Mz":"203.12784","Formula":"C10H18O4","KEGG":"C08277"},{"Metabolite":"1-Hexylamine","Average Rt(min)":"2.483","Average Mz":"102.12811","Formula":"C6H15N","KEGG":"C08306"},{"Metabolite":"Harman","Average Rt(min)":"7.96","Average Mz":"183.09209","Formula":"C12H10N2","KEGG":"C09209"},{"Metabolite":"(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid","Average Rt(min)":"9.477","Average Mz":"207.06306","Formula":"C11H10O4","KEGG":"C09311"},{"Metabolite":"NCGC00095801-05!7-hydroxychromen-2-one","Average Rt(min)":"11.462","Average Mz":"163.039","Formula":"C9H6O3","KEGG":"C09315"},{"Metabolite":"SALSOLINOL (IORA)","Average Rt(min)":"2.241","Average Mz":"180.10228","Formula":"C10H13NO2","KEGG":"C09642"},{"Metabolite":"Benzamide","Average Rt(min)":"4.291","Average Mz":"122.05797","Formula":"C7H7NO","KEGG":"C09815"},{"Metabolite":"Thymol","Average Rt(min)":"11.168","Average Mz":"151.11195","Formula":"C10H14O","KEGG":"C09908"},{"Metabolite":"Proline betaine","Average Rt(min)":"1.318","Average Mz":"144.10204","Formula":"C7H13NO2","KEGG":"C10172"},{"Metabolite":"1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone","Average Rt(min)":"2.69","Average Mz":"205.11833","Formula":"C13H16O2","KEGG":"C10702"},{"Metabolite":"Paeonol","Average Rt(min)":"9.586","Average Mz":"167.07054","Formula":"C9H10O3","KEGG":"C10712"},{"Metabolite":"DEET","Average Rt(min)":"10.987","Average Mz":"192.13855","Formula":"C12H17NO","KEGG":"C10935"},{"Metabolite":"2,6-Xylidine","Average Rt(min)":"14.387","Average Mz":"122.0967","Formula":"C8H11N","KEGG":"C11004"},{"Metabolite":"N-Methyl-2-pyrrolidone","Average Rt(min)":"4.295","Average Mz":"100.07598","Formula":"C5H9NO","KEGG":"C11118"},{"Metabolite":"N-ALPHA-ACETYLLYSINE (IORA)","Average Rt(min)":"1.65","Average Mz":"189.12379","Formula":"C8H16N2O3","KEGG":"C12989"},{"Metabolite":"N4-Acetylsulfamethoxazole","Average Rt(min)":"1.475","Average Mz":"296.06659","Formula":"C12H13N3O4S","KEGG":"C13061"},{"Metabolite":"Benzyl butyl phthalate","Average Rt(min)":"11.422","Average Mz":"313.14331","Formula":"C19H20O4","KEGG":"C14211"},{"Metabolite":"Tri(butoxyethyl) phosphate","Average Rt(min)":"11.48","Average Mz":"399.25064","Formula":"C18H39O7P","KEGG":"C14446"},{"Metabolite":"25-HYDROXYCHOLESTEROL (IORA)","Average Rt(min)":"2.126","Average Mz":"202.18025","Formula":"C27H46O2","KEGG":"C15519"},{"Metabolite":"ASPARTATE (IORA)","Average Rt(min)":"1.516","Average Mz":"134.04482","Formula":"C4H7NO4","KEGG":"C16433"},{"Metabolite":"Curcumenol","Average Rt(min)":"11.345","Average Mz":"235.16956","Formula":"C15H22O2","KEGG":"C16942"},{"Metabolite":"Diuron","Average Rt(min)":"1.756","Average Mz":"233.02715","Formula":"C9H10Cl2N2O","KEGG":"C18428"},{"Metabolite":"Chlortoluron","Average Rt(min)":"7.194","Average Mz":"213.07365","Formula":"C10H13ClN2O","KEGG":"C18817"},{"Metabolite":"Sulfamethazine","Average Rt(min)":"11.209","Average Mz":"279.09351","Formula":"C12H14N4O2S","KEGG":"C19530"},{"Metabolite":"Norharman","Average Rt(min)":"6.674","Average Mz":"169.08377","Formula":"C11H8N2","KEGG":"C20157"},{"Metabolite":"Gabapentin","Average Rt(min)":"10.623","Average Mz":"172.13342","Formula":"C9H17NO2","KEGG":"D00332"},{"Metabolite":"Anileridine","Average Rt(min)":"11.169","Average Mz":"353.22986","Formula":"C22H28N2O2","KEGG":"D02941"},{"Metabolite":"2-Mercapto benzimidazole","Average Rt(min)":"1.234","Average Mz":"151.04543","Formula":"C7H6N2S","KEGG":""},{"Metabolite":"3-METHYLHISTAMINE (IORA)","Average Rt(min)":"1.244","Average Mz":"126.10289","Formula":"C6H11N3","KEGG":""},{"Metabolite":"4-Methylpyrimidine","Average Rt(min)":"1.258","Average Mz":"95.06068","Formula":"C5H6N2","KEGG":""},{"Metabolite":"Pyrrolidine","Average Rt(min)":"1.263","Average Mz":"72.08111","Formula":"C4H9N","KEGG":""},{"Metabolite":"L-beta-Homolysine","Average Rt(min)":"1.345","Average Mz":"161.1286","Formula":"C7H16N2O2","KEGG":""},{"Metabolite":"2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one","Average Rt(min)":"1.364","Average Mz":"191.07698","Formula":"C10H10N2O2","KEGG":""},{"Metabolite":"Harmol","Average Rt(min)":"1.367","Average Mz":"199.08455","Formula":"C12H10N2O","KEGG":""},{"Metabolite":"N-ACETYLSERINE (IORA)","Average Rt(min)":"1.491","Average Mz":"148.06065","Formula":"C5H9NO4","KEGG":""},{"Metabolite":"N-ACETYLASPARAGINE (IORA)","Average Rt(min)":"1.515","Average Mz":"88.03961","Formula":"C6H10N2O4","KEGG":""},{"Metabolite":"Alanine","Average Rt(min)":"1.538","Average Mz":"90.05535","Formula":"C3H7NO2","KEGG":""},{"Metabolite":"3-Hydroxypyridine","Average Rt(min)":"1.548","Average Mz":"96.04472","Formula":"C5H5NO","KEGG":""},{"Metabolite":"4-Hydroxybenzotriazole","Average Rt(min)":"1.558","Average Mz":"136.04832","Formula":"C6H5N3O","KEGG":""},{"Metabolite":"D-Ala-D-ala","Average Rt(min)":"1.644","Average Mz":"161.09239","Formula":"C6H12N2O3","KEGG":""},{"Metabolite":"gamma-Glutamylglutamine","Average Rt(min)":"1.664","Average Mz":"276.11963","Formula":"C10H17N3O6","KEGG":""},{"Metabolite":"Ergothioneine","Average Rt(min)":"1.688","Average Mz":"230.09592","Formula":"C9H15N3O2S","KEGG":""},{"Metabolite":"Thiazolidine-4-carboxylic acid","Average Rt(min)":"1.695","Average Mz":"134.02733","Formula":"C4H7NO2S","KEGG":""},{"Metabolite":"5-Aminovaleric acid betaine","Average Rt(min)":"1.727","Average Mz":"160.13348","Formula":"C8H17NO2","KEGG":""},{"Metabolite":"N-Acetylneuraminic acid","Average Rt(min)":"1.747","Average Mz":"310.11337","Formula":"C11H19NO9","KEGG":""},{"Metabolite":"N-Acetylarginine","Average Rt(min)":"1.797","Average Mz":"217.12979","Formula":"C8H16N4O3","KEGG":""},{"Metabolite":"DL-Pipecolinic acid","Average Rt(min)":"1.898","Average Mz":"130.08647","Formula":"C6H11NO2","KEGG":""},{"Metabolite":"N-METHYL-L-GLUTAMATE","Average Rt(min)":"1.901","Average Mz":"162.07654","Formula":"C6H11NO4","KEGG":""},{"Metabolite":"4-Hydroxymandelonitrile","Average Rt(min)":"1.926","Average Mz":"150.05527","Formula":"C8H7NO2","KEGG":""},{"Metabolite":"Valine","Average Rt(min)":"1.934","Average Mz":"118.08657","Formula":"C5H11NO2","KEGG":""},{"Metabolite":"N-epsilon-Acetyllysine","Average Rt(min)":"1.939","Average Mz":"189.12379","Formula":"C8H16N2O3","KEGG":""},{"Metabolite":"3-Methylcytidine","Average Rt(min)":"1.96","Average Mz":"258.10876","Formula":"C10H15N3O5","KEGG":""},{"Metabolite":"Glutathione (reduced)","Average Rt(min)":"2.131","Average Mz":"308.09143","Formula":"C10H17N3O6S","KEGG":""},{"Metabolite":"Norvaline betaine","Average Rt(min)":"2.175","Average Mz":"160.14465","Formula":"C8H17NO2","KEGG":""},{"Metabolite":"Methioninesulfoxide","Average Rt(min)":"2.186","Average Mz":"166.05356","Formula":"C5H11NO3S","KEGG":""},{"Metabolite":"2-Methylbenzothiazole","Average Rt(min)":"2.188","Average Mz":"150.03876","Formula":"C8H7NS","KEGG":""},{"Metabolite":"Methionine","Average Rt(min)":"2.192","Average Mz":"150.05847","Formula":"C5H11NO2S","KEGG":""},{"Metabolite":"Phthalic anhydride","Average Rt(min)":"2.194","Average Mz":"149.02353","Formula":"C8H4O3","KEGG":""},{"Metabolite":"Maleamic acid","Average Rt(min)":"2.294","Average Mz":"116.03453","Formula":"C4H5NO3","KEGG":""},{"Metabolite":"Vinyl Carbamate","Average Rt(min)":"2.296","Average Mz":"88.03961","Formula":"C3H5NO2","KEGG":""},{"Metabolite":"N-Acetyl-DL-aspartic acid","Average Rt(min)":"2.298","Average Mz":"176.05573","Formula":"C6H9NO5","KEGG":""},{"Metabolite":"Isoleucylserine","Average Rt(min)":"2.55","Average Mz":"219.13416","Formula":"C9H18N2O4","KEGG":""},{"Metabolite":"Epigallocatechin","Average Rt(min)":"2.703","Average Mz":"307.08389","Formula":"C15H14O7","KEGG":""},{"Metabolite":"N-Acetyl-DL-glutamic acid","Average Rt(min)":"2.707","Average Mz":"190.0713","Formula":"C7H11NO5","KEGG":""},{"Metabolite":"Imidacloprid-urea","Average Rt(min)":"2.708","Average Mz":"212.05324","Formula":"C9H10ClN3O","KEGG":""},{"Metabolite":"Proline","Average Rt(min)":"2.733","Average Mz":"116.07093","Formula":"C5H9NO2","KEGG":""},{"Metabolite":"Coumaric acid","Average Rt(min)":"2.791","Average Mz":"147.04436","Formula":"C9H8O3","KEGG":""},{"Metabolite":"N-Acetyl-Asp-Glu","Average Rt(min)":"2.902","Average Mz":"305.09857","Formula":"C11H16N2O8","KEGG":""},{"Metabolite":"Propionylcarnitine","Average Rt(min)":"2.903","Average Mz":"218.13911","Formula":"C10H19NO4","KEGG":""},{"Metabolite":"2-Methylpyrrolidine","Average Rt(min)":"3.052","Average Mz":"86.09679","Formula":"C5H11N","KEGG":""},{"Metabolite":"D-Alloisoleucine","Average Rt(min)":"3.052","Average Mz":"132.10214","Formula":"C6H13NO2","KEGG":""},{"Metabolite":"Isoleucine","Average Rt(min)":"3.247","Average Mz":"132.10214","Formula":"C6H13NO2","KEGG":""},{"Metabolite":"3-Acetylindole","Average Rt(min)":"3.291","Average Mz":"160.07614","Formula":"C10H9NO","KEGG":""},{"Metabolite":"Anabasamine","Average Rt(min)":"3.497","Average Mz":"254.16145","Formula":"C16H19N3","KEGG":""},{"Metabolite":"1,4-Cyclohexanedicarboxylic acid","Average Rt(min)":"3.575","Average Mz":"173.07878","Formula":"C8H12O4","KEGG":""},{"Metabolite":"Ritalinic acid","Average Rt(min)":"3.763","Average Mz":"220.13342","Formula":"C13H17NO2","KEGG":""},{"Metabolite":"C9H14N; PlaSMA ID-119","Average Rt(min)":"3.86","Average Mz":"136.11243","Formula":"C9H14N","KEGG":""},{"Metabolite":"(-)-Eburnamonine","Average Rt(min)":"3.904","Average Mz":"295.18817","Formula":"C19H22N2O","KEGG":""},{"Metabolite":"N-ACETYLPROLINE (IORA)","Average Rt(min)":"3.964","Average Mz":"158.08134","Formula":"C7H11NO3","KEGG":""},{"Metabolite":"KYNURENINE","Average Rt(min)":"4.012","Average Mz":"209.09236","Formula":"C10H12N2O3","KEGG":""},{"Metabolite":"Phenylalanine","Average Rt(min)":"4.44","Average Mz":"166.08658","Formula":"C9H11NO2","KEGG":""},{"Metabolite":"Indoline","Average Rt(min)":"4.441","Average Mz":"120.081","Formula":"C8H9N","KEGG":""},{"Metabolite":"Butyryl carnitine (isomer of 920)","Average Rt(min)":"4.468","Average Mz":"232.15474","Formula":"C11H21NO4","KEGG":""},{"Metabolite":"N,N-Diethyl-4-hydroxybenzamide","Average Rt(min)":"4.62","Average Mz":"194.11771","Formula":"C11H15NO2","KEGG":""},{"Metabolite":"Serylleucine","Average Rt(min)":"4.781","Average Mz":"219.13416","Formula":"C9H18N2O4","KEGG":""},{"Metabolite":"o-Anisic acid","Average Rt(min)":"4.911","Average Mz":"153.05235","Formula":"C8H8O3","KEGG":""},{"Metabolite":"3,5-Dimethoxycinnamic acid","Average Rt(min)":"4.96","Average Mz":"209.07857","Formula":"C11H12O4","KEGG":""},{"Metabolite":"Ala-Leu","Average Rt(min)":"5.013","Average Mz":"203.13947","Formula":"C9H18N2O3","KEGG":""},{"Metabolite":"Threonylleucine (isomer of 809, 926)","Average Rt(min)":"5.074","Average Mz":"233.14986","Formula":"C10H20N2O4","KEGG":""},{"Metabolite":"Gly-Leu","Average Rt(min)":"5.109","Average Mz":"189.12346","Formula":"C8H16N2O3","KEGG":""},{"Metabolite":"Isoleucylaspartate","Average Rt(min)":"5.287","Average Mz":"247.12949","Formula":"C10H18N2O5","KEGG":""},{"Metabolite":"Indole-3-carbinol","Average Rt(min)":"5.364","Average Mz":"130.06537","Formula":"C9H9NO","KEGG":""},{"Metabolite":"Tryptophan","Average Rt(min)":"5.837","Average Mz":"205.09743","Formula":"C11H12N2O2","KEGG":""},{"Metabolite":"3`-Aminoacetophenone","Average Rt(min)":"6.163","Average Mz":"136.07367","Formula":"C8H9NO","KEGG":""},{"Metabolite":"Hexaethylene glycol","Average Rt(min)":"6.36","Average Mz":"283.17538","Formula":"C12H26O7","KEGG":""},{"Metabolite":"Ketamine","Average Rt(min)":"7.616","Average Mz":"238.09952","Formula":"C13H16ClNO","KEGG":""},{"Metabolite":"Harmaline","Average Rt(min)":"7.895","Average Mz":"215.12567","Formula":"C13H14N2O","KEGG":""},{"Metabolite":"5-hydroxy-6,7-dimethoxyflavone","Average Rt(min)":"8.31","Average Mz":"299.09647","Formula":"C17H14O5","KEGG":""},{"Metabolite":"OCP_239.0946_17.0","Average Rt(min)":"8.518","Average Mz":"239.08899","Formula":"C12H15ClN2O","KEGG":""},{"Metabolite":"13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one","Average Rt(min)":"8.519","Average Mz":"251.08907","Formula":"C15H10N2O2","KEGG":""},{"Metabolite":"Pyrenocin A putative","Average Rt(min)":"8.673","Average Mz":"209.07857","Formula":"C11H12O4","KEGG":""},{"Metabolite":"ETHYL 3-INDOLEACETATE (IORA)","Average Rt(min)":"10.021","Average Mz":"204.10242","Formula":"C12H13NO2","KEGG":""},{"Metabolite":"Pesticide3_Cycluron_C11H22N2O_3-Cyclooctyl-1,1-dimethylurea","Average Rt(min)":"10.255","Average Mz":"199.18069","Formula":"C11H22N2O","KEGG":""},{"Metabolite":"(2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one","Average Rt(min)":"10.298","Average Mz":"253.10516","Formula":"C13H16O5","KEGG":""},{"Metabolite":"columbianetin","Average Rt(min)":"10.485","Average Mz":"247.09406","Formula":"C14H14O4","KEGG":""},{"Metabolite":"(2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one","Average Rt(min)":"10.547","Average Mz":"215.12822","Formula":"C11H18O4","KEGG":""},{"Metabolite":"delta-Undecalactone","Average Rt(min)":"10.796","Average Mz":"185.15367","Formula":"C11H20O2","KEGG":""},{"Metabolite":"Neocuproine","Average Rt(min)":"10.82","Average Mz":"209.11508","Formula":"C14H12N2","KEGG":""},{"Metabolite":"N,N-Dimethyldodecylamine N-oxide","Average Rt(min)":"10.873","Average Mz":"230.24773","Formula":"C14H31NO","KEGG":""},{"Metabolite":"N-Butylbenzenesulfonamide","Average Rt(min)":"10.881","Average Mz":"214.08969","Formula":"C10H15NO2S","KEGG":""},{"Metabolite":"Triphenylphosphine oxid","Average Rt(min)":"11.022","Average Mz":"279.09351","Formula":"C18H15OP","KEGG":""},{"Metabolite":"delta-Decalactone","Average Rt(min)":"11.033","Average Mz":"171.13811","Formula":"C10H18O2","KEGG":""},{"Metabolite":"NCGC00384951-01!2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one","Average Rt(min)":"11.139","Average Mz":"195.13814","Formula":"C12H20O3","KEGG":""},{"Metabolite":"(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid","Average Rt(min)":"11.151","Average Mz":"217.14354","Formula":"C11H20O4","KEGG":""},{"Metabolite":"gamma-Decalactone","Average Rt(min)":"11.181","Average Mz":"171.13811","Formula":"C10H18O2","KEGG":""},{"Metabolite":"C10H8O3; PlaSMA ID-436","Average Rt(min)":"11.188","Average Mz":"177.05479","Formula":"C10H8O3","KEGG":""},{"Metabolite":"Dihydrojasmone","Average Rt(min)":"11.206","Average Mz":"167.1433","Formula":"C11H18O","KEGG":""},{"Metabolite":"C13H18O; PlaSMA ID-565","Average Rt(min)":"11.207","Average Mz":"191.14328","Formula":"C13H18O","KEGG":""},{"Metabolite":"CocamidoprpylBetaine","Average Rt(min)":"11.244","Average Mz":"343.29523","Formula":"C19H38N2O3","KEGG":""},{"Metabolite":"gamma-Dodecalactone","Average Rt(min)":"11.262","Average Mz":"199.1694","Formula":"C12H22O2","KEGG":""},{"Metabolite":"PRI_303.1340_15.8","Average Rt(min)":"11.274","Average Mz":"303.13812","Formula":"C16H18N2O4","KEGG":""},{"Metabolite":"NCGC00380112-01!2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one","Average Rt(min)":"11.289","Average Mz":"209.15364","Formula":"C13H22O3","KEGG":""},{"Metabolite":"Loliolide","Average Rt(min)":"11.399","Average Mz":"197.11751","Formula":"C11H16O3","KEGG":""},{"Metabolite":"angoletin","Average Rt(min)":"11.463","Average Mz":"301.14114","Formula":"C18H20O4","KEGG":""},{"Metabolite":"2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid","Average Rt(min)":"11.464","Average Mz":"251.16437","Formula":"C15H22O3","KEGG":""},{"Metabolite":"(3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid","Average Rt(min)":"11.473","Average Mz":"321.2399","Formula":"C20H32O3","KEGG":""},{"Metabolite":"8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid","Average Rt(min)":"11.562","Average Mz":"293.20911","Formula":"C18H28O3","KEGG":""},{"Metabolite":"Pentadecanoyl Ethanolamide","Average Rt(min)":"11.892","Average Mz":"286.27405","Formula":"C17H35NO2","KEGG":""},{"Metabolite":"2-Myristoylglycerol","Average Rt(min)":"11.998","Average Mz":"303.2536","Formula":"C17H34O4","KEGG":""},{"Metabolite":"LPC 16:0","Average Rt(min)":"12.142","Average Mz":"496.33887","Formula":"C24H50NO7P","KEGG":""},{"Metabolite":"Oleamide","Average Rt(min)":"12.566","Average Mz":"282.27917","Formula":"C18H35NO","KEGG":""},{"Metabolite":"Ceratodictyol","Average Rt(min)":"12.608","Average Mz":"331.28445","Formula":"C19H38O4","KEGG":""},{"Metabolite":"C21H36O4; PlaSMA ID-1954","Average Rt(min)":"12.611","Average Mz":"353.26639","Formula":"C21H36O4","KEGG":""},{"Metabolite":"(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide","Average Rt(min)":"13.009","Average Mz":"334.31064","Formula":"C22H39NO","KEGG":""},{"Metabolite":"Di(2-ethylhexyl)phthalate (DEHP)","Average Rt(min)":"13.258","Average Mz":"391.28403","Formula":"C24H38O4","KEGG":""},{"Metabolite":"1-Monostearin","Average Rt(min)":"13.426","Average Mz":"359.31552","Formula":"C21H42O4","KEGG":""},{"Metabolite":"7-Oxocholesterol","Average Rt(min)":"14.242","Average Mz":"401.34073","Formula":"C27H44O2","KEGG":""},{"Metabolite":"Erucamide","Average Rt(min)":"14.243","Average Mz":"338.34171","Formula":"C22H43NO","KEGG":""}]
}

}