{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002139","ANALYSIS_ID":"AN003500","VERSION":"1","CREATED_ON":"April 13, 2022, 6:48 pm"},

"PROJECT":{"PROJECT_TITLE":"Gastrolobium bilobum untargeted LC-MS/MS analysis","PROJECT_SUMMARY":"Samples of Gastrolobium bilobum were analyzed to investigate metabolic pathway leading to fluoroacetate.","INSTITUTE":"UC Davis","LAST_NAME":"Folz","FIRST_NAME":"Jacob","ADDRESS":"1 Shields Ave","EMAIL":"jfolz@ucdavis.edu","PHONE":"7155636311"},

"STUDY":{"STUDY_TITLE":"Untargeted analysis of Gastrolobium bilobum","STUDY_SUMMARY":"Gastrolobium samples were analyzed in effort to find metaboloic synthesis pathway leading to fluoroacetate.","INSTITUTE":"UC Davis","LAST_NAME":"Folz","FIRST_NAME":"Jacob","ADDRESS":"1 Shields Ave","EMAIL":"jfolz@ucdavis.edu","PHONE":"7155636311"},

"SUBJECT":{"SUBJECT_TYPE":"Plant","SUBJECT_SPECIES":"Gastrolobium bilobum"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_01",
"Factors":{"Tissue factor":"Bacteria Extract","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_4FThigh_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_02",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_03",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_04",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_05",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_04.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_06",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_06.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_07",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_07.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_08",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_08.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_09",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_09.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_10",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_10.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_11",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_11.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_12",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"FE 100uM NaF"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_12.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_13",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"C13 Serine"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_13.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_14",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"C13 Acetate"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_14.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_15",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_15.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_16",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"C13 Adenosine"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_17.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_17",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"C13 Adenosine"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_18.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_18",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_19.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_19",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"C13 Adenosine"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_20.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_20",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"C13 Acetate"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_21.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_21",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"C13 Serine"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_22.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_22",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"C13 Acetate"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_IsTr_23.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_23",
"Factors":{"Tissue factor":"Method Blank","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_mtdBlnk_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_24",
"Factors":{"Tissue factor":"Method Blank","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_mtdBlnk_02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_25",
"Factors":{"Tissue factor":"Method Blank","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_mtdBlnk_03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_26",
"Factors":{"Tissue factor":"Method Blank","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_mtdBlnk_04.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_27",
"Factors":{"Tissue factor":"Method Blank","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_mtdBlnk_05.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_28",
"Factors":{"Tissue factor":"Standard Curve","Treatment factor":"0 ng/ml Standards"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_NeatStndCrv_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_29",
"Factors":{"Tissue factor":"Standard Curve","Treatment factor":"5 ng/ml Standards"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_NeatStndCrv_02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_30",
"Factors":{"Tissue factor":"Standard Curve","Treatment factor":"25 ng/ml Standards"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_NeatStndCrv_03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_31",
"Factors":{"Tissue factor":"Standard Curve","Treatment factor":"100 ng/ml Standards"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_NeatStndCrv_04.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_32",
"Factors":{"Tissue factor":"Standard Curve","Treatment factor":"250 ng/ml Standards"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_NeatStndCrv_05.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_33",
"Factors":{"Tissue factor":"Pooled Sample","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_pQC_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_34",
"Factors":{"Tissue factor":"Pooled Sample","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_pQC_02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_35",
"Factors":{"Tissue factor":"Pooled Sample","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_pQC_03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_36",
"Factors":{"Tissue factor":"Pooled Sample","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_pQC_04.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_37",
"Factors":{"Tissue factor":"Gastrolobium Root","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_38",
"Factors":{"Tissue factor":"Gastrolobium Root","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_39",
"Factors":{"Tissue factor":"Gastrolobium Root","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_40",
"Factors":{"Tissue factor":"Gastrolobium Stem","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_04.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_41",
"Factors":{"Tissue factor":"Gastrolobium Stem","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_05.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_42",
"Factors":{"Tissue factor":"Gastrolobium Stem","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_06.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_43",
"Factors":{"Tissue factor":"Gastrolobium Top Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_07.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_44",
"Factors":{"Tissue factor":"Gastrolobium Top Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_08.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_45",
"Factors":{"Tissue factor":"Gastrolobium Top Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_09.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_46",
"Factors":{"Tissue factor":"Gastrolobium Bottom Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_10.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_47",
"Factors":{"Tissue factor":"Gastrolobium Bottom Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_11.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_48",
"Factors":{"Tissue factor":"Gastrolobium Bottom Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_12.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_49",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_13.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_50",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_14.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_51",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"10.7 ng/ml Fluoroacetate spiked"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_15.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_52",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"10.7 ng/ml Fluoroacetate spiked"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_16.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_53",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"35.7 ng/ml Fluoroacetate spiked"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_17.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_54",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"35.7 ng/ml Fluoroacetate spiked"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_18.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_55",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"107.1 ng/ml Fluoroacetate spiked"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_19.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_56",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"107.1 ng/ml Fluoroacetate spiked"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_20.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_57",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"357.1 ng/ml Fluoroacetate spiked"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_21.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_58",
"Factors":{"Tissue factor":"Gastrolobium Leaf","Treatment factor":"357.1 ng/ml Fluoroacetate spiked"},
"Additional sample data":{"RAW_FILE_NAME":"HILICneg_ISO031322_RNA_22.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_59",
"Factors":{"Tissue factor":"Pooled Sample","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"ID_01_neg_post.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_60",
"Factors":{"Tissue factor":"Pooled Sample","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"ID_02_neg_post.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Gastrolobium_HILICneg_61",
"Factors":{"Tissue factor":"Pooled Sample","Treatment factor":"No Treatment"},
"Additional sample data":{"RAW_FILE_NAME":"ID_03_neg_post.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Plants were grown in presence or absence of sodium fluoride or given isotopically labeled precursors to test possible pathways towards fluoroacetate synthesis.","SAMPLE_TYPE":"Plant"},

"TREATMENT":{"TREATMENT_SUMMARY":"Plants were grown in presence or absence of sodium fluoride, or fed isotopically labeled chemicals. Different plant tissues were collected from these plants."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Plant tissues were frozen, ground, and extracted with biphasic MTBE water and acetonitrile. The aqueous phase was collected for analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"HILIC chromatography","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters Acquity BEH (50 mm length × 2.1 mm i.d.; 1.7 µm particle size)"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Orbitrap Exploris 240","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Most samples have only MS1 data. Pooled samples were analyzed with iterative exclusion MS/MS on pooled samples."},

"MS_METABOLITE_DATA":{
"Units":"Peak Area",

"Data":[{"Metabolite":"Fluoroacetate","Gastrolobium_HILICneg_01":"0","Gastrolobium_HILICneg_02":"2705810","Gastrolobium_HILICneg_03":"3416772","Gastrolobium_HILICneg_04":"2829635","Gastrolobium_HILICneg_05":"1451815","Gastrolobium_HILICneg_06":"3693621","Gastrolobium_HILICneg_07":"3385243","Gastrolobium_HILICneg_08":"620693","Gastrolobium_HILICneg_09":"2623297","Gastrolobium_HILICneg_10":"5193629","Gastrolobium_HILICneg_11":"6637641","Gastrolobium_HILICneg_12":"4470559","Gastrolobium_HILICneg_13":"4168079","Gastrolobium_HILICneg_14":"4621617","Gastrolobium_HILICneg_15":"4053102","Gastrolobium_HILICneg_16":"3132945","Gastrolobium_HILICneg_17":"4046983","Gastrolobium_HILICneg_18":"4152236","Gastrolobium_HILICneg_19":"3999039","Gastrolobium_HILICneg_20":"3359721","Gastrolobium_HILICneg_21":"3692465","Gastrolobium_HILICneg_22":"2178850","Gastrolobium_HILICneg_23":"0","Gastrolobium_HILICneg_24":"0","Gastrolobium_HILICneg_25":"2558","Gastrolobium_HILICneg_26":"6662","Gastrolobium_HILICneg_27":"0","Gastrolobium_HILICneg_28":"0","Gastrolobium_HILICneg_29":"183970","Gastrolobium_HILICneg_30":"1033873","Gastrolobium_HILICneg_31":"3950019","Gastrolobium_HILICneg_32":"9961240","Gastrolobium_HILICneg_33":"4795826","Gastrolobium_HILICneg_34":"4560231","Gastrolobium_HILICneg_35":"4205013","Gastrolobium_HILICneg_36":"4200091","Gastrolobium_HILICneg_37":"0","Gastrolobium_HILICneg_38":"0","Gastrolobium_HILICneg_39":"0","Gastrolobium_HILICneg_40":"0","Gastrolobium_HILICneg_41":"0","Gastrolobium_HILICneg_42":"0","Gastrolobium_HILICneg_43":"0","Gastrolobium_HILICneg_44":"0","Gastrolobium_HILICneg_45":"0","Gastrolobium_HILICneg_46":"0","Gastrolobium_HILICneg_47":"0","Gastrolobium_HILICneg_48":"0","Gastrolobium_HILICneg_49":"0","Gastrolobium_HILICneg_50":"0","Gastrolobium_HILICneg_51":"0","Gastrolobium_HILICneg_52":"0","Gastrolobium_HILICneg_53":"0","Gastrolobium_HILICneg_54":"0","Gastrolobium_HILICneg_55":"0","Gastrolobium_HILICneg_56":"0","Gastrolobium_HILICneg_57":"0","Gastrolobium_HILICneg_58":"0","Gastrolobium_HILICneg_59":"0","Gastrolobium_HILICneg_60":"0","Gastrolobium_HILICneg_61":"0"},{"Metabolite":"Pyruvic 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"Metabolites":[{"Metabolite":"Fluoroacetate","average m/z":"77.0044","average retention time minutes":"1.458","INCHIKEY":"QEWYKACRFQMRMB-UHFFFAOYSA-M","SMILES":"C(C(=O)[O-])F"},{"Metabolite":"Pyruvic Acid","average m/z":"87.00873","average retention time minutes":"1.35","INCHIKEY":"LCTONWCANYUPML-UHFFFAOYSA-N","SMILES":"CC(=O)C(=O)O"},{"Metabolite":"Citric Acid","average m/z":"191.01973","average retention time minutes":"2.309","INCHIKEY":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","SMILES":"C(C(=O)O)C(CC(=O)O)(C(=O)O)O"},{"Metabolite":"Serine","average m/z":"104.03532","average retention time minutes":"2.123","INCHIKEY":"MTCFGRXMJLQNBG-REOHCLBHSA-N","SMILES":"C(C(C(=O)O)N)O"},{"Metabolite":"Malic Acid","average m/z":"133.01424","average retention time minutes":"2.142","INCHIKEY":"BJEPYKJPYRNKOW-UHFFFAOYSA-N","SMILES":"C(C(C(=O)O)O)C(=O)O"}]
}

}