{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000922","ANALYSIS_ID":"AN001512","VERSION":"1","CREATED_ON":"January 22, 2018, 5:17 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolites associated with risk perception and predator detection","PROJECT_SUMMARY":"Blue Crab fed either mud crab or oyster diet to investigator behavior changes of mud crabs due to compounds released in blue crab urine.","INSTITUTE":"Georgia Institute of Technology","DEPARTMENT":"School of Chemistry and Biochemistry","LABORATORY":"Systems Mass Spectrometry Core (SyMSC)","LAST_NAME":"Gaul","FIRST_NAME":"David","ADDRESS":"311 Ferst Drive, Atlanta, GA, 30332, USA","EMAIL":"david.gaul@chemistry.gatech.edu","PHONE":"4043850377","FUNDING_SOURCE":"NSF"},

"STUDY":{"STUDY_TITLE":"Crab Urine Study","STUDY_SUMMARY":"Metabolites from blue crab urine associated with different diets","INSTITUTE":"Georgia Institute of Technology","DEPARTMENT":"School of Chemistry and Biochemistry","LABORATORY":"SyMSC","LAST_NAME":"Gaul","FIRST_NAME":"David","ADDRESS":"311 Ferst Drive, Atlanta, GA, 30332, USA","EMAIL":"david.gaul@chemistry.gatech.edu","PHONE":"4043850377","NUM_GROUPS":"2","TOTAL_SUBJECTS":"8"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Callinectes sapidus","TAXONOMY_ID":"6763"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"MA",
"Factors":{"Diet":"mud crab diet"}
},
{
"Subject ID":"-",
"Sample ID":"MB",
"Factors":{"Diet":"mud crab diet"}
},
{
"Subject ID":"-",
"Sample ID":"MC",
"Factors":{"Diet":"mud crab diet"}
},
{
"Subject ID":"-",
"Sample ID":"MD",
"Factors":{"Diet":"mud crab diet"}
},
{
"Subject ID":"-",
"Sample ID":"OA",
"Factors":{"Diet":"oyster diet"}
},
{
"Subject ID":"-",
"Sample ID":"OB",
"Factors":{"Diet":"oyster diet"}
},
{
"Subject ID":"-",
"Sample ID":"OC",
"Factors":{"Diet":"oyster diet"}
},
{
"Subject ID":"-",
"Sample ID":"OD",
"Factors":{"Diet":"oyster diet"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Urine was collected from Blue Crabs","SAMPLE_TYPE":"Urine","COLLECTION_METHOD":"22-gauge needle with gentle suction","COLLECTION_LOCATION":"Skidway Institute of Oceanography","COLLECTION_FREQUENCY":"every other day","STORAGE_CONDITIONS":"-20C"},

"TREATMENT":{"TREATMENT_SUMMARY":"Blue crabs were fed mud crabs or oysters"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Dilute and shoot, urine","PROCESSING_METHOD":"mixed 1 (sample): 5 (MeOH), centrifuged, supernatent analyzed","PROCESSING_STORAGE_CONDITIONS":"on ice"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Basic pH HILIC method","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Waters Acquity BEH Amide (75 x 2.1mm, 1.7um)","FLOW_GRADIENT":"(time, %A): 0, 5; 3, 63; 7, 63; 7.1, 5; 7.2, 0.5; 9.5, 5; 9.9,5.","FLOW_RATE":"(time, rate (ml/min)): 0, 0.3; 3, 0.3; 7, 0.3; 7.1, 0.3; 7.2, 0.5; 9.5, 0.5; 9.9, 0.3.","COLUMN_TEMPERATURE":"50","SOLVENT_A":"10mM NaOAc, 0,05% NH4OH","SOLVENT_B":"ACN, 0.05% NH4OH","SAMPLE_INJECTION":"2 ul"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"SyMSC","OPERATOR_NAME":"David Gaul","SOFTWARE_VERSION":"Xcalibur 4.0","DATA_FORMAT":"profile"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","CAPILLARY_TEMPERATURE":"275 C","COLLISION_ENERGY":"10, 30, 50 NCE stepped","COLLISION_GAS":"nitrogen","FRAGMENTATION_METHOD":"HCD","SPRAY_VOLTAGE":"2.80 kV","AUTOMATIC_GAIN_CONTROL":"3.00E+6","RESOLUTION_SETTING":"240,000","SCANNING_RANGE":"70-1050","MS_RESULTS_FILE":"ST000922_AN001512_Results.txt UNITS:peak area"},

"MS_METABOLITE_DATA":{
"Units":"peak area",

"Data":[{"Metabolite":"[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid","MA":"155294.9104","MB":"101852.1661","MC":"","MD":"37573.02566","OA":"70063.91251","OB":"","OC":"63877.3774","OD":"51145.089"},{"Metabolite":"2,5-dichlorobenzoquinone","MA":"199413.1634","MB":"291568.1953","MC":"","MD":"223530.8738","OA":"390404.1067","OB":"","OC":"257133.6184","OD":"225966.3968"},{"Metabolite":"2_4-Dinitrophenylhydrazine","MA":"782572.1943","MB":"1613751.713","MC":"","MD":"2653518.488","OA":"559727.5388","OB":"","OC":"3052887.239","OD":"633949.9287"},{"Metabolite":"2-Amino-4-hydroxypteridine-6-carbaldehyde","MA":"1291688.601","MB":"1132064.077","MC":"","MD":"876000.1663","OA":"333631.8828","OB":"","OC":"47228.31361","OD":"707446.7889"},{"Metabolite":"2-oxo-1_2-dihydroquinoline-4-carboxylate_R1","MA":"43223.56595","MB":"232429.4753","MC":"","MD":"100191.6418","OA":"9252.006364","OB":"","OC":"145574.8905","OD":"34828.59418"},{"Metabolite":"2-oxo-1_2-dihydroquinoline-4-carboxylate_R2","MA":"153926.1496","MB":"465972.7059","MC":"","MD":"95100.82563","OA":"21586.76734","OB":"","OC":"23057.2155","OD":"68306.57352"},{"Metabolite":"3-hydroxy-1H-quinolin-4-one_R1","MA":"184532.3415","MB":"513170.8832","MC":"","MD":"247246.5148","OA":"5697.313331","OB":"","OC":"170126.6395","OD":"112315.2245"},{"Metabolite":"3-hydroxy-1H-quinolin-4-one_R2","MA":"425479.3121","MB":"615520.1715","MC":"","MD":"124822.584","OA":"5556.232053","OB":"","OC":"248583.7459","OD":"82404.29554"},{"Metabolite":"3-Sulfamoylalanine","MA":"9125.910689","MB":"37266.43551","MC":"","MD":"47718.22273","OA":"63454.84254","OB":"","OC":"417787.9628","OD":"61296.36043"},{"Metabolite":"4-Formyl-2-methoxyphenyl hydrogen sulfate","MA":"122059.4395","MB":"321751.2792","MC":"","MD":"207867.4791","OA":"24073.08537","OB":"","OC":"146588.8041","OD":"25772.6567"},{"Metabolite":"4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid","MA":"62142.23404","MB":"159335.8058","MC":"","MD":"124632.5694","OA":"71252.0261","OB":"","OC":"734349.6232","OD":"374238.5634"},{"Metabolite":"4-Methylene-L-glutamine","MA":"250114.8865","MB":"596449.7315","MC":"","MD":"462523.1981","OA":"78559.26652","OB":"","OC":"499983.2164","OD":"359826.7596"},{"Metabolite":"5-Hydroxyisourate","MA":"3983.27283","MB":"8063.397648","MC":"","MD":"216396.4434","OA":"14094.16144","OB":"","OC":"479040.6748","OD":"11132.75414"},{"Metabolite":"5-L-Glutamyl-taurine","MA":"150864.2231","MB":"238452.4131","MC":"","MD":"83268.84221","OA":"33881.49069","OB":"","OC":"42206.18296","OD":"149112.305"},{"Metabolite":"6-Acetyl-2-amino-1,7,8,9-tetrahydro-4H-pyrimido[4,5-b][1,4]diazepin-4-one","MA":"323779.5796","MB":"612337.3332","MC":"","MD":"174560.9462","OA":"14926.0673","OB":"","OC":"5354.744651","OD":"235590.8656"},{"Metabolite":"6-Aminopenicillanate_R1","MA":"1530.790814","MB":"2206.343759","MC":"","MD":"4400.793143","OA":"195012.4977","OB":"","OC":"20492.08798","OD":"6609.752004"},{"Metabolite":"6-Aminopenicillanate_R2","MA":"33549.68816","MB":"34149.52492","MC":"","MD":"10589.99866","OA":"598857.9716","OB":"","OC":"43256.44245","OD":"33059.44832"},{"Metabolite":"Acamprosate","MA":"162283.172","MB":"275930.2837","MC":"","MD":"140863.9246","OA":"18715.0875","OB":"","OC":"148536.4907","OD":"85802.57547"},{"Metabolite":"Asulam","MA":"1489718.392","MB":"2363835.994","MC":"","MD":"979789.0945","OA":"7676130.102","OB":"","OC":"1445651.937","OD":"1129821.738"},{"Metabolite":"beta-D-glucuronamide","MA":"55189.12103","MB":"397093.3012","MC":"","MD":"68384.77635","OA":"12387.34003","OB":"","OC":"2012.508806","OD":"28224.56577"},{"Metabolite":"capuride","MA":"9042.776067","MB":"73544.5142","MC":"","MD":"1430.349831","OA":"4645.768207","OB":"","OC":"3737.441286","OD":"5277.203688"},{"Metabolite":"Cholinesulfate_R1","MA":"160093.0406","MB":"390902.3618","MC":"","MD":"282640.1383","OA":"120998.9801","OB":"","OC":"173137.8428","OD":"216736.9415"},{"Metabolite":"Cholinesulfate_R2","MA":"138273.5356","MB":"277168.3921","MC":"","MD":"237616.2076","OA":"34853.8537","OB":"","OC":"316267.5482","OD":"185430.2783"},{"Metabolite":"diethylmaleate_R1","MA":"238909.7443","MB":"393426.8457","MC":"","MD":"364022.0162","OA":"261324.9273","OB":"","OC":"214235.3809","OD":"370228.9684"},{"Metabolite":"diethylmaleate_R2","MA":"124493.567","MB":"180255.1525","MC":"","MD":"364022.0162","OA":"261324.9273","OB":"","OC":"214235.3809","OD":"370228.9684"},{"Metabolite":"DL-Homolanthionine sulfone","MA":"9426.646426","MB":"42878.68207","MC":"","MD":"1537.021658","OA":"4840.374545","OB":"","OC":"1633.45204","OD":"1625.383939"},{"Metabolite":"Ethyl N-acetyl-N-butyl-beta-alaninate","MA":"11250.78798","MB":"83060.74046","MC":"","MD":"26869.44251","OA":"7896.206756","OB":"","OC":"8485.675909","OD":"159044.3836"},{"Metabolite":"Hydroxyanthraquinone","MA":"428008.476","MB":"353859.6655","MC":"","MD":"462275.8075","OA":"226188.2031","OB":"","OC":"387867.7625","OD":"368731.5959"},{"Metabolite":"L-Homocysteicacid","MA":"14148.91512","MB":"133986.9071","MC":"","MD":"194677.1915","OA":"8187.302577","OB":"","OC":"181298.4695","OD":"264296.852"},{"Metabolite":"L-Threonicacid","MA":"1079536.845","MB":"816943.0715","MC":"","MD":"991866.5381","OA":"629127.0328","OB":"","OC":"1653364.827","OD":"386957.3102"},{"Metabolite":"nitecapone","MA":"21570.96089","MB":"83449.92295","MC":"","MD":"23498.44003","OA":"1021.168957","OB":"","OC":"116674.7258","OD":"6242.304709"},{"Metabolite":"N-Undecanoylglycine","MA":"524984.9916","MB":"1185502.093","MC":"","MD":"167685.0028","OA":"186104.5464","OB":"","OC":"209357.1127","OD":"2178345.683"},{"Metabolite":"Pantothenicacid(VitaminB5)","MA":"32169.98894","MB":"64316.43133","MC":"","MD":"83247.98942","OA":"1825.355237","OB":"","OC":"61024.26376","OD":"39257.0717"},{"Metabolite":"Sulfanilic acid","MA":"818230.0597","MB":"1241623.474","MC":"","MD":"665840.2435","OA":"76857.22926","OB":"","OC":"342213.5494","OD":"440692.2335"},{"Metabolite":"Sulfate","MA":"13306514.9","MB":"13533007.22","MC":"","MD":"13423879.12","OA":"16474908.78","OB":"","OC":"16855740.09","OD":"14445215.7"},{"Metabolite":"Sulfosalicylic Acid","MA":"32598.50339","MB":"642227.5028","MC":"","MD":"43700.22947","OA":"105323.7214","OB":"","OC":"126484.184","OD":"145336.589"},{"Metabolite":"Tauropine","MA":"178504.6739","MB":"311471.754","MC":"","MD":"322700.0377","OA":"134463.8875","OB":"","OC":"67825.12811","OD":"445055.0982"},{"Metabolite":"tyramine sulfate_R1","MA":"8990874.581","MB":"1674736.212","MC":"","MD":"1082817.514","OA":"3286072.047","OB":"","OC":"808637.9562","OD":"2254718.525"},{"Metabolite":"tyramine sulfate_R2","MA":"23539821.99","MB":"3192382.863","MC":"","MD":"1978220.388","OA":"5636629.159","OB":"","OC":"1237317.273","OD":"3771575.984"},{"Metabolite":"Xanthopterin-B2","MA":"1041351.733","MB":"1333485.572","MC":"","MD":"566666.9363","OA":"46912.99577","OB":"","OC":"6536.121573","OD":"373943.0997"},{"Metabolite":"Xanthurenicacid_R1","MA":"852268.4635","MB":"2290804.766","MC":"","MD":"1271929.192","OA":"34560.25568","OB":"","OC":"4050076.616","OD":"534427.4107"},{"Metabolite":"Xanthurenicacid_R2","MA":"274090.0101","MB":"1463174.234","MC":"","MD":"189886.4949","OA":"7442.432519","OB":"","OC":"968814.867","OD":"70806.03776"},{"Metabolite":"Xanthurenicacid_R3","MA":"1981920.765","MB":"3322177.379","MC":"","MD":"628722.0012","OA":"35525.12005","OB":"","OC":"1376521.221","OD":"420848.677"}],

"Metabolites":[{"Metabolite":"[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid","retention index":"3.621","quantified m/z":"174.04022","PubChem ID":"","KEGG ID":"","Formula":"C6 H9 N O5"},{"Metabolite":"2,5-dichlorobenzoquinone","retention index":"3.565","quantified m/z":"174.93674","PubChem ID":"","KEGG ID":"","Formula":"C6 H2 Cl2 O2"},{"Metabolite":"2_4-Dinitrophenylhydrazine","retention index":"0.906","quantified m/z":"197.03116","PubChem ID":"","KEGG ID":"","Formula":"C6 H6 N4 O4"},{"Metabolite":"2-Amino-4-hydroxypteridine-6-carbaldehyde","retention index":"1.304","quantified m/z":"190.03654","PubChem ID":"","KEGG ID":"","Formula":"C7 H5 N5 O2"},{"Metabolite":"2-oxo-1_2-dihydroquinoline-4-carboxylate_R1","retention index":"0.921","quantified m/z":"188.03479","PubChem ID":"","KEGG ID":"","Formula":"C10 H7 N O3"},{"Metabolite":"2-oxo-1_2-dihydroquinoline-4-carboxylate_R2","retention index":"1.381","quantified m/z":"188.03477","PubChem ID":"","KEGG ID":"","Formula":"C10 H7 N O3"},{"Metabolite":"3-hydroxy-1H-quinolin-4-one_R1","retention index":"0.922","quantified m/z":"160.03963","PubChem ID":"","KEGG ID":"","Formula":"C9 H7 N O2"},{"Metabolite":"3-hydroxy-1H-quinolin-4-one_R2","retention index":"1.754","quantified m/z":"160.03947","PubChem ID":"","KEGG ID":"","Formula":"C9 H7 N O2"},{"Metabolite":"3-Sulfamoylalanine","retention index":"1.184","quantified m/z":"167.01247","PubChem ID":"","KEGG ID":"","Formula":"C3 H8 N2 O4 S"},{"Metabolite":"4-Formyl-2-methoxyphenyl hydrogen sulfate","retention index":"0.919","quantified m/z":"230.99686","PubChem ID":"","KEGG ID":"","Formula":"C8 H8 O6 S"},{"Metabolite":"4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid","retention index":"1.896","quantified m/z":"366.08374","PubChem ID":"","KEGG ID":"","Formula":"C16 H17 N O9"},{"Metabolite":"4-Methylene-L-glutamine","retention index":"3.899","quantified m/z":"157.06114","PubChem ID":"","KEGG ID":"","Formula":"C6 H10 N2 O3"},{"Metabolite":"5-Hydroxyisourate","retention index":"0.922","quantified m/z":"183.01541","PubChem ID":"","KEGG ID":"","Formula":"C5 H4 N4 O4"},{"Metabolite":"5-L-Glutamyl-taurine","retention index":"1.202","quantified m/z":"253.05017","PubChem ID":"","KEGG ID":"","Formula":"C7 H14 N2 O6 S"},{"Metabolite":"6-Acetyl-2-amino-1,7,8,9-tetrahydro-4H-pyrimido[4,5-b][1,4]diazepin-4-one","retention index":"1.646","quantified m/z":"220.08382","PubChem ID":"","KEGG ID":"","Formula":"C9 H11 N5 O2"},{"Metabolite":"6-Aminopenicillanate_R1","retention index":"0.926","quantified m/z":"215.04942","PubChem ID":"","KEGG ID":"","Formula":"C8 H12 N2 O3 S"},{"Metabolite":"6-Aminopenicillanate_R2","retention index":"1.747","quantified m/z":"215.04929","PubChem ID":"","KEGG ID":"","Formula":"C8 H12 N2 O3 S"},{"Metabolite":"Acamprosate","retention index":"2.756","quantified m/z":"180.03304","PubChem ID":"","KEGG ID":"","Formula":"C5 H11 N O4 S"},{"Metabolite":"Asulam","retention index":"0.917","quantified m/z":"229.0287","PubChem ID":"","KEGG ID":"","Formula":"C8 H10 N2 O4 S"},{"Metabolite":"beta-D-glucuronamide","retention index":"1.501","quantified m/z":"192.05215","PubChem ID":"","KEGG ID":"","Formula":"C6 H11 N O6"},{"Metabolite":"capuride","retention index":"3.298","quantified m/z":"185.12909","PubChem ID":"","KEGG ID":"","Formula":"C9 H18 N2 O2"},{"Metabolite":"Cholinesulfate_R1","retention index":"1.926","quantified m/z":"182.0486","PubChem ID":"","KEGG ID":"","Formula":"C5 H13 N O4 S"},{"Metabolite":"Cholinesulfate_R2","retention index":"2.467","quantified m/z":"182.04857","PubChem ID":"","KEGG ID":"","Formula":"C5 H13 N O4 S"},{"Metabolite":"diethylmaleate_R1","retention index":"2.534","quantified m/z":"171.06563","PubChem ID":"","KEGG ID":"","Formula":"C8 H12 O4"},{"Metabolite":"diethylmaleate_R2","retention index":"2.626","quantified m/z":"171.06567","PubChem ID":"","KEGG ID":"","Formula":"C8 H12 O4"},{"Metabolite":"DL-Homolanthionine sulfone","retention index":"1.012","quantified m/z":"267.06604","PubChem ID":"","KEGG ID":"","Formula":"C8 H16 N2 O6 S"},{"Metabolite":"Ethyl N-acetyl-N-butyl-beta-alaninate","retention index":"1.832","quantified m/z":"214.14465","PubChem ID":"","KEGG ID":"","Formula":"C11 H21 N O3"},{"Metabolite":"Hydroxyanthraquinone","retention index":"0.921","quantified m/z":"223.03937","PubChem ID":"","KEGG ID":"","Formula":"C14 H8 O3"},{"Metabolite":"L-Homocysteicacid","retention index":"0.917","quantified m/z":"182.0125","PubChem ID":"","KEGG ID":"","Formula":"C4 H9 N O5 S"},{"Metabolite":"L-Threonicacid","retention index":"1.726","quantified m/z":"135.0302","PubChem ID":"","KEGG ID":"","Formula":"C4 H8 O5"},{"Metabolite":"nitecapone","retention index":"0.912","quantified m/z":"264.05182","PubChem ID":"","KEGG ID":"","Formula":"C12 H11 N O6"},{"Metabolite":"N-Undecanoylglycine","retention index":"1.505","quantified m/z":"242.17615","PubChem ID":"","KEGG ID":"","Formula":"C13 H25 N O3"},{"Metabolite":"Pantothenicacid(VitaminB5)","retention index":"3.772","quantified m/z":"218.10333","PubChem ID":"","KEGG ID":"","Formula":"C9 H17 N O5"},{"Metabolite":"Sulfanilic acid","retention index":"1.863","quantified m/z":"172.0067","PubChem ID":"","KEGG ID":"","Formula":"C6 H7 N O3 S"},{"Metabolite":"Sulfate","retention index":"3.483","quantified m/z":"194.92683","PubChem ID":"","KEGG ID":"","Formula":"H2 O4 S"},{"Metabolite":"Sulfosalicylic Acid","retention index":"0.916","quantified m/z":"216.98108","PubChem ID":"","KEGG ID":"","Formula":"C7 H6 O6 S"},{"Metabolite":"Tauropine","retention index":"0.911","quantified m/z":"196.02814","PubChem ID":"","KEGG ID":"","Formula":"C5 H11 N O5 S"},{"Metabolite":"tyramine sulfate_R1","retention index":"1.153","quantified m/z":"216.0337","PubChem ID":"","KEGG ID":"","Formula":"C8 H11 N O4 S"},{"Metabolite":"tyramine sulfate_R2","retention index":"1.217","quantified m/z":"216.03317","PubChem ID":"","KEGG ID":"","Formula":"C8 H11 N O4 S"},{"Metabolite":"Xanthopterin-B2","retention index":"1.118","quantified m/z":"237.06296","PubChem ID":"","KEGG ID":"","Formula":"C9 H10 N4 O4"},{"Metabolite":"Xanthurenicacid_R1","retention index":"0.927","quantified m/z":"204.02986","PubChem ID":"","KEGG ID":"","Formula":"C10 H7 N O4"},{"Metabolite":"Xanthurenicacid_R2","retention index":"1.021","quantified m/z":"204.02986","PubChem ID":"","KEGG ID":"","Formula":"C10 H7 N O4"},{"Metabolite":"Xanthurenicacid_R3","retention index":"1.755","quantified m/z":"204.02974","PubChem ID":"","KEGG ID":"","Formula":"C10 H7 N O4"}]
}

}