{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002970","ANALYSIS_ID":"AN004879","VERSION":"1","CREATED_ON":"November 6, 2023, 8:59 am"},

"PROJECT":{"PROJECT_TITLE":"Fatty alcohol production","PROJECT_SUMMARY":"Part 1/3 of XR/lactose system demonstrated in E. coli","INSTITUTE":"Vidyasirimedhi Institute of Science and Technology","LAST_NAME":"Sutthaphirom","FIRST_NAME":"Chalermroj","ADDRESS":"555, Moo 1, Payubnai, Wangchan, Rayong, 21210, Thailand","EMAIL":"chalermroj.s_s19@vistec.ac.th","PHONE":"(+66)063-9639915"},

"STUDY":{"STUDY_TITLE":"fatty alcohol T90min","STUDY_SUMMARY":"Untargeted metabolomics of fatty alcohol producing strains at time 90 min of bioconversion","INSTITUTE":"Vidyasirimedhi Institute of Science and Technology","LAST_NAME":"Sutthaphirom","FIRST_NAME":"Chalermroj","ADDRESS":"555, Moo 1, Payubnai, Wangchan, Rayong, 21210, Thailand","EMAIL":"chalermroj.s_s19@vistec.ac.th","PHONE":"(+66)063-9639915","NUM_GROUPS":"2","TOTAL_SUBJECTS":"8"},

"SUBJECT":{"SUBJECT_TYPE":"Bacteria","SUBJECT_SPECIES":"Escherichia coli","TAXONOMY_ID":"562","GENOTYPE_STRAIN":"BL21 (DE3)","CELL_BIOSOURCE_OR_SUPPLIER":"Novagen"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"FAR_T90_min-1",
"Factors":{"Strain":"FAR"}
},
{
"Subject ID":"-",
"Sample ID":"FAR_T90_min-2",
"Factors":{"Strain":"FAR"}
},
{
"Subject ID":"-",
"Sample ID":"FAR_T90_min-3",
"Factors":{"Strain":"FAR"}
},
{
"Subject ID":"-",
"Sample ID":"FAR_T90_min-4",
"Factors":{"Strain":"FAR"}
},
{
"Subject ID":"-",
"Sample ID":"XR_T90_min-1",
"Factors":{"Strain":"XR"}
},
{
"Subject ID":"-",
"Sample ID":"XR_T90_min-2",
"Factors":{"Strain":"XR"}
},
{
"Subject ID":"-",
"Sample ID":"XR_T90_min-3",
"Factors":{"Strain":"XR"}
},
{
"Subject ID":"-",
"Sample ID":"XR_T90_min-4",
"Factors":{"Strain":"XR"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Samples were quenched by cold methanol and were extracted metabolites by cold methanol method.","SAMPLE_TYPE":"Bacterial cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"Cells were incubated with 10 mM lactose in Kpi buffer at 25˚C for 90 min"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Intracellular metabolites were extracted by cold methanol method. The supernatants were lyophilized and reconstituted in 50% acetonitrile/water."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 6560","COLUMN_NAME":"Agilent Poroshell 120 HILIC-Z (150 x 2.1 mm, 2.7 µm)","SOLVENT_A":"10 mM ammonium acetate pH 9.0","SOLVENT_B":"10 mM ammonium acetate in 85% acetonitrile/water pH 9.0","FLOW_GRADIENT":"0 min: 96%B, 24 min: 65%B","FLOW_RATE":"0.3 mL/min","COLUMN_TEMPERATURE":"35˚C"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6560 Ion Mobility","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Raw MS data files (.d) were first demultiplexed using the Agilent De-multiplexing tool (Version 1.0, Agilent Technologies). The demultiplexing data files (.DeMP.d) were recalibrated using IM–MS Reprocessor (Version B.08.00, Agilent Technologies). The reference masses used for mass calibration were m/z 112.985587 and 1033.988109. The CCS calibration was performed by the IM–MS Browser software (Version 10.0, Agilent Technologies)."},

"MS_METABOLITE_DATA":{
"Units":"abundance",

"Data":[{"Metabolite":"D-Gluconic acid","FAR_T90_min-1":"50753408","FAR_T90_min-2":"49065720","FAR_T90_min-3":"48756120","FAR_T90_min-4":"49851332","XR_T90_min-1":"73515384","XR_T90_min-2":"69048048","XR_T90_min-3":"67610552","XR_T90_min-4":"67505840"},{"Metabolite":"3-oxo-hexanoyl-CoA","FAR_T90_min-1":"58485512","FAR_T90_min-2":"51493848","FAR_T90_min-3":"45640508","FAR_T90_min-4":"42374400","XR_T90_min-1":"31996658","XR_T90_min-2":"25567920","XR_T90_min-3":"22671876","XR_T90_min-4":"20896008"},{"Metabolite":"GSH / Glutathione","FAR_T90_min-1":"15465056","FAR_T90_min-2":"13133888","FAR_T90_min-3":"11507527","FAR_T90_min-4":"9207109","XR_T90_min-1":"23967672","XR_T90_min-2":"19013876","XR_T90_min-3":"15463257","XR_T90_min-4":"13002889"},{"Metabolite":"UDP-L-Ara4FN","FAR_T90_min-1":"11385638","FAR_T90_min-2":"10439795","FAR_T90_min-3":"9899910","FAR_T90_min-4":"9102701","XR_T90_min-1":"19388116","XR_T90_min-2":"16943988","XR_T90_min-3":"16119108","XR_T90_min-4":"15220594"},{"Metabolite":"N-stearoyl taurine","FAR_T90_min-1":"4536250","FAR_T90_min-2":"4592267","FAR_T90_min-3":"4824536","FAR_T90_min-4":"4634150","XR_T90_min-1":"15772745","XR_T90_min-2":"14904514","XR_T90_min-3":"15387671","XR_T90_min-4":"14795096"},{"Metabolite":"UDPG / Uridine 5''-diphosphoglucose","FAR_T90_min-1":"6394396","FAR_T90_min-2":"5843365","FAR_T90_min-3":"5692712","FAR_T90_min-4":"5155392","XR_T90_min-1":"15295039","XR_T90_min-2":"13426593","XR_T90_min-3":"12669815","XR_T90_min-4":"12185931"},{"Metabolite":"ADP / Adenosine 5''-diphosphate","FAR_T90_min-1":"6848601","FAR_T90_min-2":"6325008","FAR_T90_min-3":"6079824","FAR_T90_min-4":"6277373","XR_T90_min-1":"10879929","XR_T90_min-2":"9074512","XR_T90_min-3":"8485527","XR_T90_min-4":"7755792"},{"Metabolite":"D-Glucose 6-phosphate","FAR_T90_min-1":"9316200","FAR_T90_min-2":"8065931","FAR_T90_min-3":"7684630","FAR_T90_min-4":"7530315","XR_T90_min-1":"5361903","XR_T90_min-2":"4762682","XR_T90_min-3":"4371415","XR_T90_min-4":"4326650"},{"Metabolite":"Adenylosuccinic acid","FAR_T90_min-1":"6074259","FAR_T90_min-2":"4530166","FAR_T90_min-3":"4005703","FAR_T90_min-4":"2799391","XR_T90_min-1":"8457253","XR_T90_min-2":"6405143","XR_T90_min-3":"5540189","XR_T90_min-4":"4852531"},{"Metabolite":"L-Tyrosine","FAR_T90_min-1":"4944478","FAR_T90_min-2":"4706057","FAR_T90_min-3":"4649312","FAR_T90_min-4":"4688136","XR_T90_min-1":"3003869","XR_T90_min-2":"2856764","XR_T90_min-3":"2782012","XR_T90_min-4":"2778962"},{"Metabolite":"2-Keto-3-deoxy-D-gluconic 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acid","FAR_T90_min-1":"1134581","FAR_T90_min-2":"906950","FAR_T90_min-3":"810308","FAR_T90_min-4":"828915","XR_T90_min-1":"2344700","XR_T90_min-2":"1823344","XR_T90_min-3":"1557915","XR_T90_min-4":"1432545"},{"Metabolite":"NAD","FAR_T90_min-1":"1651536","FAR_T90_min-2":"1641600","FAR_T90_min-3":"1675607","FAR_T90_min-4":"1508159","XR_T90_min-1":"1212336","XR_T90_min-2":"1150226","XR_T90_min-3":"1192866","XR_T90_min-4":"1277399"},{"Metabolite":"OPC4-CoA","FAR_T90_min-1":"1241990","FAR_T90_min-2":"1085300","FAR_T90_min-3":"1017616","FAR_T90_min-4":"803991","XR_T90_min-1":"1954619","XR_T90_min-2":"1729258","XR_T90_min-3":"1621982","XR_T90_min-4":"1488719"},{"Metabolite":"D-Sorbitol","FAR_T90_min-1":"1","FAR_T90_min-2":"1","FAR_T90_min-3":"1","FAR_T90_min-4":"1","XR_T90_min-1":"1634316","XR_T90_min-2":"1675453","XR_T90_min-3":"1674035","XR_T90_min-4":"1659553"},{"Metabolite":"Pantoic 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Species":"[M-H]-"},{"Metabolite":"D-Tagatose 1,6-bisphosphate","Mass":"339.9899","Retention Time":"17.11093","DT":"18.589087","CCS":"155.19904","Ion Species":"[M-H]-"},{"Metabolite":"Palmitic acid (C16:0)","Mass":"256.2401","Retention Time":"2.515042","DT":"20.095573","CCS":"169.84985","Ion Species":"[2M-H]-"},{"Metabolite":"2-oxo-octadecanoic acid","Mass":"298.2487","Retention Time":"2.1650162","DT":"21.34894","CCS":"179.16724","Ion Species":"[M-H]-"}]
}

}