{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000415","ANALYSIS_ID":"AN000657","VERSION":"1","CREATED_ON":"July 12, 2016, 8:36 am"},

"PROJECT":{"PROJECT_TITLE":"Toxicokinetics and Metabolomic Disrupting of the Flame Retardant Mixture Firemaster 550","PROJECT_TYPE":"Metabolome Evaluation","PROJECT_SUMMARY":"Pregnant lab rats (dams) were assigned to three groups: a control group, which was not exposed to Firemaster (FM) 550; a low-dose group, which ingested 100 µg of FM550 once daily throughout pregnancy; and a high-dose group, which ingested 1000 µg FM550 on the same schedule. The placentas were harvested immediately after birth, frozen on dry ice and pulverized in liquid nitrogen via mortar and pestle. The overall objective is to investigate the differences in the metabolic profiles of the placentas in each phenotypic group.","INSTITUTE":"North Carolina State University","DEPARTMENT":"Center for Human Health and the Environment","LABORATORY":"WM Keck Center for Behvioral Biology","LAST_NAME":"Patisaul","FIRST_NAME":"Heather","ADDRESS":"Raleigh, NC 27695","EMAIL":"hbpatisa@ncsu.edu","PHONE":"919.515.2011"},

"STUDY":{"STUDY_TITLE":"Toxicokinetics and Metabolomic Disrupting of the Flame Retardant Mixture Firemaster 550","STUDY_TYPE":"Low Dose and High Dose Exposure to Firemaster (FM) 550","STUDY_SUMMARY":"Pregnant lab rats (dams) were assigned to three groups: a control group, which was not exposed to Firemaster (FM) 550; a low-dose group, which ingested 100 µg of FM550 once daily throughout pregnancy; and a high-dose group, which ingested 1000 µg FM550 on the same schedule. The placentas were harvested immediately after birth, frozen on dry ice and pulverized in liquid nitrogen via mortar and pestle. The overall objective is to investigate the differences in the metabolic profiles of the placentas in each phenotypic group.","INSTITUTE":"RTI International","DEPARTMENT":"RCMRC","LAST_NAME":"Sumner","FIRST_NAME":"Susan","ADDRESS":"3040 E Cornwallis Road, Research Triangle Park, NC 27709","EMAIL":"ssumner@rti.org","PHONE":"919-541-7479","NUM_GROUPS":"3","TOTAL_SUBJECTS":"28","NUM_MALES":"14","NUM_FEMALES":"14"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Rattus norvegicus","TAXONOMY_ID":"10116"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"81979-10B",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa07"}
},
{
"Subject ID":"-",
"Sample ID":"81014-7B",
"Factors":{"Group":"HIGHDOSE","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa09"}
},
{
"Subject ID":"-",
"Sample ID":"81009-4B",
"Factors":{"Group":"LOWDOSE","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa10"}
},
{
"Subject ID":"-",
"Sample ID":"81014-7A",
"Factors":{"Group":"HIGHDOSE","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa11"}
},
{
"Subject ID":"-",
"Sample ID":"81978-8A",
"Factors":{"Group":"HIGHDOSE","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa12"}
},
{
"Subject ID":"-",
"Sample ID":"81980-12B",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa14"}
},
{
"Subject ID":"-",
"Sample ID":"81980-P3",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa15"}
},
{
"Subject ID":"-",
"Sample ID":"81983-5B",
"Factors":{"Group":"HIGHDOSE","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa17"}
},
{
"Subject ID":"-",
"Sample ID":"81000-9A",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa18"}
},
{
"Subject ID":"-",
"Sample ID":"81002-P5",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa19"}
},
{
"Subject ID":"-",
"Sample ID":"81978-8B",
"Factors":{"Group":"HIGHDOSE","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa21"}
},
{
"Subject ID":"-",
"Sample ID":"81983-5A",
"Factors":{"Group":"HIGHDOSE","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa23"}
},
{
"Subject ID":"-",
"Sample ID":"81984-2B",
"Factors":{"Group":"LOWDOSE","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa24"}
},
{
"Subject ID":"-",
"Sample ID":"81980-12A",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa26"}
},
{
"Subject ID":"-",
"Sample ID":"81980-P4",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa28"}
},
{
"Subject ID":"-",
"Sample ID":"81002-P6",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa29"}
},
{
"Subject ID":"-",
"Sample ID":"81991-6A",
"Factors":{"Group":"HIGHDOSE","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa30"}
},
{
"Subject ID":"-",
"Sample ID":"81977-3A",
"Factors":{"Group":"LOWDOSE","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa31"}
},
{
"Subject ID":"-",
"Sample ID":"81000-9B",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa33"}
},
{
"Subject ID":"-",
"Sample ID":"81009-4A",
"Factors":{"Group":"LOWDOSE","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa35"}
},
{
"Subject ID":"-",
"Sample ID":"81979-10A",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa36"}
},
{
"Subject ID":"-",
"Sample ID":"81975-1A",
"Factors":{"Group":"LOWDOSE","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa37"}
},
{
"Subject ID":"-",
"Sample ID":"81987-11A",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa39"}
},
{
"Subject ID":"-",
"Sample ID":"81987-11B",
"Factors":{"Group":"CONTROL","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa42"}
},
{
"Subject ID":"-",
"Sample ID":"81975-1B",
"Factors":{"Group":"LOWDOSE","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa44"}
},
{
"Subject ID":"-",
"Sample ID":"81977-3B",
"Factors":{"Group":"LOWDOSE","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa45"}
},
{
"Subject ID":"-",
"Sample ID":"81984-2A",
"Factors":{"Group":"LOWDOSE","Gender of Pup in Placenta":"F"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa46"}
},
{
"Subject ID":"-",
"Sample ID":"81991-6B",
"Factors":{"Group":"HIGHDOSE","Gender of Pup in Placenta":"M"},
"Additional sample data":{"Species":"Rat","Matrix":"Placenta","Datafile Name":"151214ajdssa49"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"The placentas were harvested immediately after birth by surgery, then frozen on dry ice and pulverized in liquid nitrogen via mortar and pestle."},

"TREATMENT":{"TREATMENT_SUMMARY":"Control group was not exposed; Low-dose group ingested 100 µg of FM550 once daily throughout pregnancy; and High-dose group ingested 1000 µg FM550 on the same schedule."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Aliquots of approximately 50 mg of placental tissue were mixed with 1 mL 3:3:2 ACN:IPA:H2O by vortex mixer then centrifuged. Supernatant recovered. Archived 450µL of supernatant. Continued prep of remaining 450µL supernatant. Evaporated to dryness w/speed vac. Formation of methoximes by adding 10µL of 40mg/mL MeOx in pyridine to each sample. Placed onto Thermomixer for 90 min at 30⁰C. Then FAME retention index markers and MSTFA added to each sample for derivatization step. Samples returned to Thermomixer for 45 min at 70⁰C."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Leco Pegasus 4D GC","COLUMN_NAME":"Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)","FLOW_GRADIENT":"constant flow","FLOW_RATE":"1ml/min","COLUMN_PRESSURE":"12.8psi","INJECTION_TEMPERATURE":"250C","RETENTION_INDEX":"FAME markers C8-C30"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Leco Pegasus 4D GCxGC TOF","INSTRUMENT_TYPE":"GC x GC-TOF","MS_TYPE":"EI","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"Intensity",

"Data":[{"Metabolite":"phosphate","81983-5A":"1636784","81978-8B":"2837385","81991-6B":"1479542","81991-6A":"3182796","81014-7A":"3927304","81014-7B":"3358917","81983-5B":"3088799","81978-8A":"2597496","81002-P6":"4415526","81980-P4":"3180558","81979-10A":"3812615","81000-9B":"4334714","81987-11B":"3039364","81987-11A":"3226188","81984-2A":"2898097","81977-3B":"2245782","81980-12B":"2339514","81979-10B":"4354884","81000-9A":"2103975","81980-P3":"2471411","81980-12A":"4385011","81002-P5":"3863119","81009-4B":"2265568","81984-2B":"1663721","81977-3A":"2875832","81009-4A":"2896386","81975-1A":"2564589","81975-1B":"4341290"},{"Metabolite":"stearic acid","81983-5A":"1820235","81978-8B":"1728996","81991-6B":"1781186","81991-6A":"1512196","81014-7A":"1707176","81014-7B":"1789663","81983-5B":"1653448","81978-8A":"1785737","81002-P6":"1817858","81980-P4":"1853533","81979-10A":"1461971","81000-9B":"1584126","81987-11B":"1654227","81987-11A":"1215895","81984-2A":"1891210","81977-3B":"1800444","81980-12B":"1722600","81979-10B":"1901499","81000-9A":"1727460","81980-P3":"1513123","81980-12A":"1683239","81002-P5":"1654743","81009-4B":"1908226","81984-2B":"1834880","81977-3A":"1593161","81009-4A":"1481625","81975-1A":"1462726","81975-1B":"1661590"},{"Metabolite":"glycine","81983-5A":"2080131","81978-8B":"1832072","81991-6B":"2185311","81991-6A":"1518779","81014-7A":"2286967","81014-7B":"1299293","81983-5B":"1739701","81978-8A":"1755689","81002-P6":"2055894","81980-P4":"1540649","81979-10A":"1854778","81000-9B":"2730682","81987-11B":"2372613","81987-11A":"2207047","81984-2A":"2437018","81977-3B":"3599051","81980-12B":"1199671","81979-10B":"1408642","81000-9A":"2260166","81980-P3":"1625439","81980-12A":"1752278","81002-P5":"2600122","81009-4B":"1641775","81984-2B":"1973574","81977-3A":"3809905","81009-4A":"2405131","81975-1A":"2471302","81975-1B":"3480776"},{"Metabolite":"glycerol","81983-5A":"278362","81978-8B":"289591","81991-6B":"306694","81991-6A":"376452","81014-7A":"19584","81014-7B":"255231","81983-5B":"49093","81978-8A":"291216","81002-P6":"464368","81980-P4":"559344","81979-10A":"341126","81000-9B":"429725","81987-11B":"376720","81987-11A":"306525","81984-2A":"353013","81977-3B":"415830","81980-12B":"354607","81979-10B":"453828","81000-9A":"347363","81980-P3":"48534","81980-12A":"371368","81002-P5":"347474","81009-4B":"342332","81984-2B":"438679","81977-3A":"391269","81009-4A":"492048","81975-1A":"493454","81975-1B":"489848"},{"Metabolite":"urea","81983-5A":"21704","81978-8B":"23057","81991-6B":"23438","81991-6A":"13269","81014-7A":"25945","81014-7B":"12672","81983-5B":"18644","81978-8A":"23031","81002-P6":"11587","81980-P4":"14994","81979-10A":"438905","81000-9B":"14545","81987-11B":"22352","81987-11A":"9151","81984-2A":"17718","81977-3B":"25101","81980-12B":"16684","81979-10B":"15858","81000-9A":"13534","81980-P3":"9682","81980-12A":"13993","81002-P5":"13840","81009-4B":"14090","81984-2B":"15429","81977-3A":"18501","81009-4A":"18035","81975-1A":"17848","81975-1B":"20802"},{"Metabolite":"1,5-anhydroglucitol","81983-5A":"67004","81978-8B":"60176","81991-6B":"61559","81991-6A":"68844","81014-7A":"45212","81014-7B":"29785","81983-5B":"69813","81978-8A":"52896","81002-P6":"94216","81980-P4":"75390","81979-10A":"74924","81000-9B":"66797","81987-11B":"54035","81987-11A":"51824","81984-2A":"85792","81977-3B":"58933","81980-12B":"50083","81979-10B":"89109","81000-9A":"64031","81980-P3":"58740","81980-12A":"64285","81002-P5":"69623","81009-4B":"60175","81984-2B":"93662","81977-3A":"54939","81009-4A":"53909","81975-1A":"68445","81975-1B":"72174"},{"Metabolite":"oxoproline","81983-5A":"2578870","81978-8B":"2565610","81991-6B":"1592757","81991-6A":"2526593","81014-7A":"1432024","81014-7B":"1580207","81983-5B":"2534137","81978-8A":"2047490","81002-P6":"930858","81980-P4":"2851201","81979-10A":"1846183","81000-9B":"3011580","81987-11B":"2368715","81987-11A":"2845856","81984-2A":"1631910","81977-3B":"2107222","81980-12B":"1771749","81979-10B":"1691095","81000-9A":"2845057","81980-P3":"2309659","81980-12A":"3034692","81002-P5":"2789788","81009-4B":"2035858","81984-2B":"3144882","81977-3A":"3140421","81009-4A":"2048051","81975-1A":"3582686","81975-1B":"3727063"},{"Metabolite":"benzoic acid","81983-5A":"52438","81978-8B":"40600","81991-6B":"49989","81991-6A":"39978","81014-7A":"42178","81014-7B":"32883","81983-5B":"46463","81978-8A":"43012","81002-P6":"52545","81980-P4":"45207","81979-10A":"20597","81000-9B":"43663","81987-11B":"49547","81987-11A":"35132","81984-2A":"47488","81977-3B":"45152","81980-12B":"46277","81979-10B":"46310","81000-9A":"35587","81980-P3":"39422","81980-12A":"44147","81002-P5":"40745","81009-4B":"41547","81984-2B":"42878","81977-3A":"48544","81009-4A":"33069","81975-1A":"41834","81975-1B":"44736"},{"Metabolite":"phthalate ester","81983-5A":"37041","81978-8B":"61836","81991-6B":"28388","81991-6A":"106270","81014-7A":"31927","81014-7B":"27213","81983-5B":"102396","81978-8A":"79791","81002-P6":"118263","81980-P4":"143453","81979-10A":"38565","81000-9B":"87047","81987-11B":"29719","81987-11A":"67699","81984-2A":"89141","81977-3B":"33154","81980-12B":"25420","81979-10B":"30178","81000-9A":"118260","81980-P3":"101335","81980-12A":"76573","81002-P5":"125124","81009-4B":"48508","81984-2B":"116298","81977-3A":"34984","81009-4A":"25180","81975-1A":"37401","81975-1B":"45582"},{"Metabolite":"citric acid","81983-5A":"97989","81978-8B":"88724","81991-6B":"80187","81991-6A":"95299","81014-7A":"94045","81014-7B":"39559","81983-5B":"103964","81978-8A":"92239","81002-P6":"121278","81980-P4":"117427","81979-10A":"75841","81000-9B":"105945","81987-11B":"85764","81987-11A":"89737","81984-2A":"108408","81977-3B":"122831","81980-12B":"81544","81979-10B":"77172","81000-9A":"78471","81980-P3":"97931","81980-12A":"111415","81002-P5":"91480","81009-4B":"121754","81984-2B":"124199","81977-3A":"107236","81009-4A":"77263","81975-1A":"123282","81975-1B":"161490"},{"Metabolite":"beta-hydroxybutyric acid","81983-5A":"117106","81978-8B":"147530","81991-6B":"135664","81991-6A":"118023","81014-7A":"179262","81014-7B":"113236","81983-5B":"72650","81978-8A":"215996","81002-P6":"217945","81980-P4":"241219","81979-10A":"144569","81000-9B":"157565","81987-11B":"175662","81987-11A":"147124","81984-2A":"202613","81977-3B":"200963","81980-12B":"215574","81979-10B":"225123","81000-9A":"153637","81980-P3":"199544","81980-12A":"231806","81002-P5":"168959","81009-4B":"179799","81984-2B":"232563","81977-3A":"202272","81009-4A":"138085","81975-1A":"214001","81975-1B":"201833"},{"Metabolite":"linoleic acid","81983-5A":"3309","81978-8B":"2898","81991-6B":"3854","81991-6A":"1494","81014-7A":"1735","81014-7B":"2829","81983-5B":"2272","81978-8A":"2728","81002-P6":"3303","81980-P4":"5527","81979-10A":"3819","81000-9B":"2482","81987-11B":"3438","81987-11A":"2563","81984-2A":"2944","81977-3B":"3029","81980-12B":"3501","81979-10B":"5650","81000-9A":"4638","81980-P3":"3461","81980-12A":"2666","81002-P5":"3301","81009-4B":"3176","81984-2B":"4081","81977-3A":"2080","81009-4A":"6494","81975-1A":"3329","81975-1B":"4415"},{"Metabolite":"myristic acid","81983-5A":"4211","81978-8B":"3650","81991-6B":"3800","81991-6A":"3416","81014-7A":"3328","81014-7B":"3141","81983-5B":"4765","81978-8A":"3720","81002-P6":"4980","81980-P4":"4368","81979-10A":"3136","81000-9B":"3486","81987-11B":"3645","81987-11A":"3215","81984-2A":"4115","81977-3B":"3767","81980-12B":"4500","81979-10B":"4451","81000-9A":"3768","81980-P3":"4151","81980-12A":"4033","81002-P5":"4357","81009-4B":"4628","81984-2B":"5448","81977-3A":"3322","81009-4A":"3220","81975-1A":"3909","81975-1B":"3996"},{"Metabolite":"pelargonic acid","81983-5A":"3125","81978-8B":"2594","81991-6B":"2146","81991-6A":"2295","81014-7A":"2427","81014-7B":"1520","81983-5B":"1708","81978-8A":"2611","81002-P6":"2954","81980-P4":"2693","81979-10A":"1154","81000-9B":"2201","81987-11B":"1943","81987-11A":"1927","81984-2A":"2703","81977-3B":"2187","81980-12B":"3161","81979-10B":"2365","81000-9A":"1844","81980-P3":"2311","81980-12A":"3000","81002-P5":"2203","81009-4B":"2462","81984-2B":"2799","81977-3A":"2386","81009-4A":"1289","81975-1A":"1721","81975-1B":"2882"},{"Metabolite":"2-hydroxybutanoic 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