{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000922","ANALYSIS_ID":"AN001511","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":"POSITIVE","CAPILLARY_TEMPERATURE":"275 C","COLLISION_ENERGY":"10, 30, 50 NCE stepped","COLLISION_GAS":"nitrogen","FRAGMENTATION_METHOD":"HCD","SPRAY_VOLTAGE":"3.00 kV","AUTOMATIC_GAIN_CONTROL":"3.00E+6","RESOLUTION_SETTING":"240,000","SCANNING_RANGE":"70-1050","MS_RESULTS_FILE":"ST000922_AN001511_Results.txt UNITS:peak area"},

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

"Data":[{"Metabolite":"(-)-Lupinine","MA":"7574.783461","MB":"60168.39796","MC":"","MD":"4806.269402","OA":"5429.241916","OB":"","OC":"10253.38914","OD":"162437.3346"},{"Metabolite":"(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R1","MA":"1907871.953","MB":"2593008.119","MC":"","MD":"2709573.237","OA":"184492.7982","OB":"","OC":"1891325.632","OD":"1693174.637"},{"Metabolite":"(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R2","MA":"137842.0091","MB":"431042.3456","MC":"","MD":"279057.0783","OA":"14073.52984","OB":"","OC":"551192.302","OD":"202532.0267"},{"Metabolite":"(2S)-2-Amino-8-hydroxyoctanoic acid_R1","MA":"4837267.709","MB":"3071387.35","MC":"","MD":"4157171.367","OA":"513823.8155","OB":"","OC":"3686347.065","OD":"3669414.038"},{"Metabolite":"(2S)-2-Amino-8-hydroxyoctanoic acid_R2","MA":"2241726.428","MB":"2671612.821","MC":"","MD":"4086512.169","OA":"502584.4665","OB":"","OC":"4286398.17","OD":"3059879.082"},{"Metabolite":"(2S)-2-Amino-8-hydroxyoctanoic 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m/z":"298.11472","PubChem ID":"","KEGG ID":"","Formula":"C11 H15 N5 O5","ion":"M+H","Molecular Weight":"297.10747"},{"Metabolite":"2-oxo-1_2-dihydroquinoline-4-carboxylate","retention index":"0.949","quantified m/z":"190.0468","PubChem ID":"","KEGG ID":"","Formula":"C10 H7 N O3","ion":"M+H","Molecular Weight":"189.04248"},{"Metabolite":"3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine","retention index":"4.086","quantified m/z":"202.1075","PubChem ID":"","KEGG ID":"","Formula":"C9 H15 N O4","ion":"M+H","Molecular Weight":"201.10022"},{"Metabolite":"3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)butanoate","retention index":"3.89","quantified m/z":"246.16995","PubChem ID":"","KEGG ID":"","Formula":"C12 H23 N O4","ion":"M+H","Molecular Weight":"245.16272"},{"Metabolite":"3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid","retention index":"3.814","quantified m/z":"138.05478","PubChem ID":"","KEGG ID":"","Formula":"C7 H7 N O2","ion":"M+H","Molecular Weight":"137.04751"},{"Metabolite":"3-Dehydrocarnitine_R1","retention index":"3.772","quantified m/z":"160.09671","PubChem ID":"","KEGG ID":"","Formula":"C7 H13 N O3","ion":"M+H","Molecular Weight":"159.08943"},{"Metabolite":"3-Dehydrocarnitine_R2","retention index":"3.672","quantified m/z":"160.09692","PubChem ID":"","KEGG ID":"","Formula":"C7 H13 N O3","ion":"M+H","Molecular Weight":"159.08944"},{"Metabolite":"3-Dehydrocarnitine_R3","retention index":"4.071","quantified m/z":"160.09682","PubChem ID":"","KEGG ID":"","Formula":"C7 H13 N O3","ion":"M+H","Molecular Weight":"159.08944"},{"Metabolite":"3-Dehydrocarnitine_R4","retention index":"3.562","quantified m/z":"160.09685","PubChem ID":"","KEGG ID":"","Formula":"C7 H13 N O3","ion":"M+H","Molecular Weight":"159.08943"},{"Metabolite":"3-Guanidinopropanoate","retention index":"3.889","quantified m/z":"132.07684","PubChem ID":"","KEGG ID":"","Formula":"C4 H9 N3 O2","ion":"M+H","Molecular Weight":"131.0696"},{"Metabolite":"3-Methylcrotonylglycine","retention index":"3.525","quantified m/z":"158.08124","PubChem ID":"","KEGG ID":"","Formula":"C7 H11 N O3","ion":"M+H","Molecular Weight":"157.07392"},{"Metabolite":"4-(Heptyloxy)phenol","retention index":"0.872","quantified m/z":"209.15338","PubChem ID":"","KEGG ID":"","Formula":"C13 H20 O2","ion":"M+H","Molecular Weight":"208.14607"},{"Metabolite":"4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol","retention index":"3.414","quantified m/z":"196.10797","PubChem ID":"","KEGG ID":"","Formula":"C9 H13 N3 O2","ion":"M+H","Molecular Weight":"195.10074"},{"Metabolite":"4,4-Dimethyl-5-(methylcarbamoyloxyimino)valeronitrile","retention index":"4.332","quantified m/z":"198.12373","PubChem ID":"","KEGG ID":"","Formula":"C9 H15 N3 O2","ion":"M+H","Molecular Weight":"197.11645"},{"Metabolite":"4-[(E)-2-{[1-Carboxy-3-(methylsulfinyl)propyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid","retention index":"1.765","quantified m/z":"359.09055","PubChem ID":"","KEGG ID":"","Formula":"C14 H18 N2 O7 S","ion":"M+H","Molecular Weight":"358.08343"},{"Metabolite":"4-Aminohippuricacid","retention index":"4.203","quantified m/z":"195.07652","PubChem ID":"","KEGG ID":"","Formula":"C9 H10 N2 O3","ion":"M+H","Molecular Weight":"194.06925"},{"Metabolite":"4-Amino-N'-hydroxypyrimidine-5-carboximidamide","retention index":"2.309","quantified m/z":"154.07234","PubChem ID":"","KEGG ID":"","Formula":"C5 H7 N5 O","ion":"M+H","Molecular Weight":"153.06508"},{"Metabolite":"4-Guanidinobutanal","retention index":"5.103","quantified m/z":"130.09767","PubChem ID":"","KEGG ID":"","Formula":"C5 H11 N3 O","ion":"M+H","Molecular Weight":"129.09043"},{"Metabolite":"4-Hydroxy-5-[(E)-(hydroxymethylene)amino]-6-iminio-2-imino-1,2,5,6-tetrahydropyrimidin-5-ide","retention index":"1.125","quantified m/z":"170.06721","PubChem ID":"","KEGG ID":"","Formula":"C5 H7 N5 O2","ion":"M+H","Molecular Weight":"169.05992"},{"Metabolite":"4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid_R1","retention index":"2.86","quantified m/z":"368.09778","PubChem ID":"","KEGG ID":"","Formula":"C16 H17 N O9","ion":"M+H","Molecular Weight":"367.09029"},{"Metabolite":"4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinecarboxylic acid_R2","retention index":"1.883","quantified m/z":"368.09775","PubChem ID":"","KEGG ID":"","Formula":"C16 H17 N O9","ion":"M+H","Molecular Weight":"367.0903"},{"Metabolite":"4-Methylene-L-glutamate","retention index":"1.262","quantified m/z":"160.06044","PubChem ID":"","KEGG ID":"","Formula":"C6 H9 N O4","ion":"M+H","Molecular Weight":"159.05315"},{"Metabolite":"4-Methylene-L-glutamine","retention index":"3.904","quantified m/z":"159.07628","PubChem ID":"","KEGG ID":"","Formula":"C6 H10 N2 O3","ion":"M+H","Molecular Weight":"158.06909"},{"Metabolite":"4-Nitroaniline","retention index":"1.592","quantified m/z":"139.05013","PubChem ID":"","KEGG 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m/z":"180.08791","PubChem ID":"","KEGG ID":"","Formula":"C7 H9 N5 O","ion":"M+H","Molecular Weight":"179.08063"},{"Metabolite":"7-Methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid","retention index":"0.936","quantified m/z":"236.05516","PubChem ID":"","KEGG ID":"","Formula":"C11 H9 N O5","ion":"M+H","Molecular Weight":"235.04786"},{"Metabolite":"7-Methylguanine","retention index":"2.442","quantified m/z":"166.07237","PubChem ID":"","KEGG ID":"","Formula":"C6 H7 N5 O","ion":"M+H","Molecular Weight":"165.06509"},{"Metabolite":"8-[(Carboxymethyl)amino]-8-oxooctanoic acid","retention index":"1.463","quantified m/z":"231.11078","PubChem ID":"","KEGG ID":"","Formula":"C10 H17 N O5","ion":"M+H","Molecular Weight":"231.11078"},{"Metabolite":"8-Amino-7-oxononanoate_R1","retention index":"3.948","quantified m/z":"188.12817","PubChem ID":"","KEGG ID":"","Formula":"C9 H17 N O3","ion":"M+H","Molecular Weight":"187.12092"},{"Metabolite":"8-Amino-7-oxononanoate_R2","retention 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Weight":"145.11024"},{"Metabolite":"Acetyl-L-carnitine_R1","retention index":"4.13","quantified m/z":"204.12302","PubChem ID":"","KEGG ID":"","Formula":"C9 H17 N O4","ion":"M+H","Molecular Weight":"203.11581"},{"Metabolite":"Acetyl-L-carnitine_R2","retention index":"4.008","quantified m/z":"204.12312","PubChem ID":"","KEGG ID":"","Formula":"C9 H17 N O4","ion":"M+H","Molecular Weight":"203.11586"},{"Metabolite":"Aciclovir","retention index":"1.679","quantified m/z":"226.09329","PubChem ID":"","KEGG ID":"","Formula":"C8 H11 N5 O3","ion":"M+H","Molecular Weight":"225.08609"},{"Metabolite":"Adenine","retention index":"2.322","quantified m/z":"135.05453","PubChem ID":"","KEGG ID":"","Formula":"C5 H5 N5","ion":"M+H","Molecular Weight":"135.05453"},{"Metabolite":"afegostat","retention index":"3.704","quantified m/z":"148.09671","PubChem ID":"","KEGG ID":"","Formula":"C6 H13 N O3","ion":"M+H","Molecular Weight":"147.08947"},{"Metabolite":"Anhydroecgonine methyl ester","retention 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m/z":"114.06655","PubChem ID":"","KEGG ID":"","Formula":"C4 H7 N3 O","ion":"M+H","Molecular Weight":"113.05926"},{"Metabolite":"Cyprodenate_R1","retention index":"0.869","quantified m/z":"228.19559","PubChem ID":"","KEGG ID":"","Formula":"C13 H25 N O2","ion":"M+H","Molecular Weight":"227.18837"},{"Metabolite":"Cyprodenate_R2","retention index":"1","quantified m/z":"228.1956","PubChem ID":"","KEGG ID":"","Formula":"C13 H25 N O2","ion":"M+H","Molecular Weight":"227.18831"},{"Metabolite":"Cytosine_R1","retention index":"2.144","quantified m/z":"112.05087","PubChem ID":"","KEGG ID":"","Formula":"C4 H5 N3 O","ion":"M+H","Molecular Weight":"111.0436"},{"Metabolite":"Cytosine_R2","retention index":"2.617","quantified m/z":"112.05087","PubChem ID":"","KEGG ID":"","Formula":"C4 H5 N3 O","ion":"M+H","Molecular Weight":"111.04364"},{"Metabolite":"DEET","retention index":"0.886","quantified m/z":"192.13812","PubChem ID":"","KEGG ID":"","Formula":"C12 H17 N O","ion":"M+H","Molecular Weight":"191.13084"},{"Metabolite":"delta-Guanidinovalericacid","retention index":"4.101","quantified m/z":"160.108","PubChem ID":"","KEGG ID":"","Formula":"C6 H13 N3 O2","ion":"M+H","Molecular Weight":"159.10073"},{"Metabolite":"deoxyhypusine","retention index":"3.653","quantified m/z":"218.1864","PubChem ID":"","KEGG ID":"","Formula":"C10 H23 N3 O2","ion":"M+H","Molecular Weight":"217.17912"},{"Metabolite":"Deoxyribosetriphosphate","retention index":"4.377","quantified m/z":"374.96286","PubChem ID":"","KEGG ID":"","Formula":"C5 H13 O13 P3","ion":"M+H","Molecular Weight":"373.95562"},{"Metabolite":"Deoxyuridine","retention index":"3.485","quantified m/z":"229.08199","PubChem ID":"","KEGG ID":"","Formula":"C9 H12 N2 O5","ion":"M+H","Molecular Weight":"228.0747"},{"Metabolite":"Dihydrothymine","retention index":"3.925","quantified m/z":"129.06589","PubChem ID":"","KEGG ID":"","Formula":"C5 H8 N2 O2","ion":"M+H","Molecular Weight":"128.05865"},{"Metabolite":"dl-Bamethane","retention 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}

}