{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001222","ANALYSIS_ID":"AN002035","VERSION":"1","CREATED_ON":"03-03-2022"},

"PROJECT":{"PROJECT_TITLE":"Untargeted metabolomics of honey bees exposed to selenate or cadmium","PROJECT_SUMMARY":"Effects of selenate and cadmium exposure on honey bees.","INSTITUTE":"University of California, Riverside","LAST_NAME":"Rothman","FIRST_NAME":"Jason","ADDRESS":"900 University Ave., Riverside, CA, 91766, USA","EMAIL":"jroth002@ucr.edu","PHONE":"9518275817","DOI":"http://dx.doi.org/10.21228/M8D98R"},

"STUDY":{"STUDY_TITLE":"Effects of selenate and cadmium exposure on the honey bee metabolome (part-II)","STUDY_SUMMARY":"We moved one frame of brood each from five healthy honey bee colonies with marked Italian queens and housed them in a hive body at 35°C and 50% humidity under constant darkness. We then allowed the bees to emerge, mixed the newly emerged workers (NEWs) to randomize their colony of origin and placed NEWs into 13 cm x 10.5 cm x 6.5 cm wire cages equipped with feeders containing 35mL of deionized water and 35mL 50% sucrose. We also provided a pollen patty to each cage of bees consisting of 269g corn syrup, 113g sucrose and 113g of Bee Pro (Mann Lake, Hackensack, MN). To inoculate the newly emerged workers with their “core” microbiome, we collected 50 mL of foragers from the source hives of the NEWs, immobilized the bees at 4°C, aseptically dissected out the abdomens and macerated the whole abdomens in 50% sucrose. We added 1 mL of the resulting slurry to 34 mL of 50% sucrose solution and fed it to the NEWs. We allowed the bees to feed ad libitium on the mixture for two days before replacing the feeders with 50% sucrose. We allowed the bees to feed for three more days to fully establish a microbiome.  Once the bees had an established microbiome, we prepared treatment feeding solutions of 50% sucrose (as a no metal/metalloid control), 50% sucrose spiked with 0.6 mg/L sodium selenate or 50% sucrose with 0.24 mg/L cadmium chloride (Alfa Aesar, Ward Hill, MA) and pollen patties spiked with either 6.0 mg/L selenium or 0.46 mg/L cadmium as in Hladun et al 2015. We again allowed the bees to feed ad libitium. We sampled three bees from 13 cages after four days of continuous exposure to the above-mentioned treatments and immediately placed the samples on dry ice, followed by long-term storage at -80 °C.","INSTITUTE":"University of California, Riverside","LAST_NAME":"Rothman","FIRST_NAME":"Jason","ADDRESS":"900 University Ave.","EMAIL":"jroth002@ucr.edu","PHONE":"9518275817","SUBMIT_DATE":"2019-07-17"},

"SUBJECT":{"SUBJECT_TYPE":"Invertebrate","SUBJECT_SPECIES":"Apis mellifera","TAXONOMY_ID":"7460"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"cadmium-1",
"Factors":{"Factor":"Cadmium"}
},
{
"Subject ID":"-",
"Sample ID":"cadmium-2",
"Factors":{"Factor":"Cadmium"}
},
{
"Subject ID":"-",
"Sample ID":"cadmium-3",
"Factors":{"Factor":"Cadmium"}
},
{
"Subject ID":"-",
"Sample ID":"cadmium-4",
"Factors":{"Factor":"Cadmium"}
},
{
"Subject ID":"-",
"Sample ID":"control-1",
"Factors":{"Factor":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"control-2",
"Factors":{"Factor":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"control-3",
"Factors":{"Factor":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"control-4",
"Factors":{"Factor":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"QC-1",
"Factors":{"Factor":"QCPool"}
},
{
"Subject ID":"-",
"Sample ID":"QC-2",
"Factors":{"Factor":"QCPool"}
},
{
"Subject ID":"-",
"Sample ID":"QC-3",
"Factors":{"Factor":"QCPool"}
},
{
"Subject ID":"-",
"Sample ID":"selenium-1",
"Factors":{"Factor":"Selenate"}
},
{
"Subject ID":"-",
"Sample ID":"selenium-2",
"Factors":{"Factor":"Selenate"}
},
{
"Subject ID":"-",
"Sample ID":"selenium-3",
"Factors":{"Factor":"Selenate"}
},
{
"Subject ID":"-",
"Sample ID":"selenium-4",
"Factors":{"Factor":"Selenate"}
},
{
"Subject ID":"-",
"Sample ID":"selenium-5",
"Factors":{"Factor":"Selenate"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"We sampled three bees from 13 cages after four days of continuous exposure to the treatments and immediately placed the samples on dry ice, followed by long-term storage at -80 °C.","SAMPLE_TYPE":"Insect tissue","STORAGE_CONDITIONS":"Described in summary"},

"TREATMENT":{"TREATMENT_SUMMARY":"Once the bees had an established microbiome, we prepared treatment feeding solutions of 50% sucrose (as a no metal/metalloid control), 50% sucrose spiked with 0.6 mg/L sodium selenate or 50% sucrose with 0.24 mg/L cadmium chloride (Alfa Aesar, Ward Hill, MA) and pollen patties spiked with either 6.0 mg/L selenium or 0.46 mg/L cadmium and allowed the bees to feed ad libitium."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Samples were freeze-dried, homogenized, and extracted with 30:30:20:20 acetonitrile:methanol:water:isopropanol. Samples were then sonicated, vortexed, and centrifuged before analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"We analyzed targeted, polar primary metabolites on a Xevo TQ-XS triple quadrupole mass spectrometer (Waters) coupled to an I-class UPLC system (Waters) in the UC Riverside Metabolomics Core Facility. We used a ZIC-pHILIC column (2.1 x 150 mm, 5 µM) (EMD Millipore) for separations with the following mobile phases:(A) water with 15 mM ammonium bicarbonate adjusted to pH 9.6 with ammonium hydroxide and (B) acetonitrile. We set the flow rate to 200 µL/min and held the column 50° C with an injection volume of 1 µL. We used the following gradient: 0 min, 90% B; 1.5 min, 90% B; 16 min, 20% B; 18 min, 20% B; 20 min, 90% B; 28 min, 90% B.","INSTRUMENT_NAME":"Waters Acquity I-Class","COLUMN_NAME":"SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)","COLUMN_TEMPERATURE":"50","FLOW_GRADIENT":"0 min, 90% B; 1.5 min, 90% B; 16 min, 20% B; 18 min, 20% B; 20 min, 90% B; 28 min, 90% B","FLOW_RATE":"200 ul/min","SOLVENT_A":"water with 15 mM ammonium bicarbonate adjusted to pH 9.6 with ammonium hydroxide","SOLVENT_B":"acetonitrile","CHROMATOGRAPHY_TYPE":"HILIC"},

"ANALYSIS":{"LABORATORY_NAME":"UC Riverside Metabolomics Core Facility","ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Waters Xevo-TQ-S","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","MS_COMMENTS":"We operated the MS in selected reaction monitoring mode with source and desolvation temperatures at 150° C and 500° C, respectively, with the desolvation gas set to 1000 L/hr, cone gas set to 150 L/hr and collision gas set to 0.15 mL/min. We used nitrogen gas for each step, except for the collision gas, which was argon, and we set capillary voltage to 1 kV in positive ion mode and 2 kV in negative ion mode. Similar to the untargeted methods, we generated a quality control sample by pooling equal aliquots of each sample and analyzed the QC sample every 3-4 injections to monitor system stability and performance. We processed the metabolite data (peak picking, alignment, deconvolution, integration, normalization, and spectral matching) with Progenesis Qi software (Nonlinear Dynamics, Durham, NC). We used Skyline software (MacLean et al. 2010) for data processing our targeted metabolites.","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"Peak area",

"Data":[{"Metabolite":"1-Methylhistidine","cadmium-1":"263252944.0000","cadmium-2":"316945544.0000","cadmium-3":"178695024.0000","cadmium-4":"280649008.0000","control-1":"5559376.0000","control-2":"202516548.0000","control-3":"102806498.0000","control-4":"103508032.0000","QC-1":"215361956.0000","QC-2":"254135304.0000","QC-3":"250746564.0000","selenium-1":"321845008.0000","selenium-2":"351780632.0000","selenium-3":"235634576.0000","selenium-4":"316772792.0000","selenium-5":"317686504.0000"},{"Metabolite":"3-Methylhistidine","cadmium-1":"43549618.0000","cadmium-2":"61807760.0000","cadmium-3":"34539358.0000","cadmium-4":"67041872.0000","control-1":"915674.0000","control-2":"36489133.0000","control-3":"21184244.0000","control-4":"35561236.0000","QC-1":"45301300.0000","QC-2":"47202308.0000","QC-3":"45711564.0000","selenium-1":"61310482.0000","selenium-2":"52781978.0000","selenium-3":"41609810.0000","selenium-4":"66107848.0000","selenium-5":"58441392.0000"},{"Metabolite":"3-Ureidopropionic acid","cadmium-1":"84507712.0000","cadmium-2":"87167192.0000","cadmium-3":"38448040.0000","cadmium-4":"88899940.0000","control-1":"1435374.0000","control-2":"67095184.0000","control-3":"17540143.0000","control-4":"67136486.0000","QC-1":"72080200.0000","QC-2":"76030548.0000","QC-3":"76731146.0000","selenium-1":"76265296.0000","selenium-2":"105446932.0000","selenium-3":"69044280.0000","selenium-4":"108267284.0000","selenium-5":"107073232.0000"},{"Metabolite":"4-Guanidinobutyric acid","cadmium-1":"279639752.0000","cadmium-2":"206428688.0000","cadmium-3":"218052952.0000","cadmium-4":"295723032.0000","control-1":"4997766.0000","control-2":"364411360.0000","control-3":"46615754.0000","control-4":"225042584.0000","QC-1":"219767272.0000","QC-2":"236946856.0000","QC-3":"240983864.0000","selenium-1":"179161568.0000","selenium-2":"223942744.0000","selenium-3":"202931128.0000","selenium-4":"358175792.0000","selenium-5":"243550216.0000"},{"Metabolite":"4-Hydroxyproline","cadmium-1":"499968768.0000","cadmium-2":"532841488.0000","cadmium-3":"315682248.0000","cadmium-4":"591461488.0000","control-1":"9859152.0000","control-2":"339429352.0000","control-3":"213363832.0000","control-4":"287902240.0000","QC-1":"457008128.0000","QC-2":"524318784.0000","QC-3":"525106384.0000","selenium-1":"681653168.0000","selenium-2":"590824320.0000","selenium-3":"519047920.0000","selenium-4":"719506688.0000","selenium-5":"975017856.0000"},{"Metabolite":"5-Aminovaleric acid","cadmium-1":"58846846.0000","cadmium-2":"348093536.0000","cadmium-3":"106342432.0000","cadmium-4":"34621060.0000","control-1":"1103228.0000","control-2":"181462640.0000","control-3":"111563308.0000","control-4":"15992851.0000","QC-1":"130400868.0000","QC-2":"135186928.0000","QC-3":"139777204.0000","selenium-1":"289576752.0000","selenium-2":"8939076.0000","selenium-3":"190271080.0000","selenium-4":"71826766.0000","selenium-5":"154353000.0000"},{"Metabolite":"Acetylcarnitine","cadmium-1":"4841894.0000","cadmium-2":"3641693.0000","cadmium-3":"6791303.0000","cadmium-4":"16182105.0000","control-1":"105419.0000","control-2":"18819630.0000","control-3":"6260578.0000","control-4":"9053719.0000","QC-1":"16739181.0000","QC-2":"17765739.0000","QC-3":"17961577.0000","selenium-1":"1732480.0000","selenium-2":"9543815.0000","selenium-3":"2111756.0000","selenium-4":"2379071.0000","selenium-5":"141052220.0000"},{"Metabolite":"Acetylcholine","cadmium-1":"30824605.0000","cadmium-2":"14187324.0000","cadmium-3":"35679290.0000","cadmium-4":"5096144.0000","control-1":"361652.0000","control-2":"64227605.0000","control-3":"4617769.0000","control-4":"15816621.0000","QC-1":"18736034.0000","QC-2":"21273413.0000","QC-3":"22231963.0000","selenium-1":"22961137.0000","selenium-2":"19625731.0000","selenium-3":"16342146.0000","selenium-4":"31355458.0000","selenium-5":"11820632.0000"},{"Metabolite":"Adenine","cadmium-1":"448441360.0000","cadmium-2":"419827768.0000","cadmium-3":"309674032.0000","cadmium-4":"445279504.0000","control-1":"14827968.0000","control-2":"416841044.0000","control-3":"186624678.0000","control-4":"277894988.0000","QC-1":"433872200.0000","QC-2":"463918328.0000","QC-3":"463824400.0000","selenium-1":"615844464.0000","selenium-2":"456585304.0000","selenium-3":"353418196.0000","selenium-4":"561487192.0000","selenium-5":"802794912.0000"},{"Metabolite":"Alanine","cadmium-1":"17830200.0000","cadmium-2":"13446471.0000","cadmium-3":"13717046.0000","cadmium-4":"11543198.0000","control-1":"883011.0000","control-2":"25363354.0000","control-3":"4443757.0000","control-4":"7223348.0000","QC-1":"13543401.0000","QC-2":"14424247.0000","QC-3":"14538851.0000","selenium-1":"15613031.0000","selenium-2":"24787940.0000","selenium-3":"16147119.0000","selenium-4":"10846997.0000","selenium-5":"16716743.0000"},{"Metabolite":"AMP","cadmium-1":"129991591.0000","cadmium-2":"101290524.0000","cadmium-3":"67589778.0000","cadmium-4":"132771374.0000","control-1":"7985203.0000","control-2":"55795455.0000","control-3":"45059902.0000","control-4":"76657208.0000","QC-1":"85783467.0000","QC-2":"98783635.0000","QC-3":"104431280.0000","selenium-1":"104750372.0000","selenium-2":"110417716.0000","selenium-3":"66832974.0000","selenium-4":"124461580.0000","selenium-5":"124538435.0000"},{"Metabolite":"Arginine","cadmium-1":"630655576.0000","cadmium-2":"431583264.0000","cadmium-3":"518200256.0000","cadmium-4":"395509912.0000","control-1":"31916449.0000","control-2":"244715696.0000","control-3":"307145480.0000","control-4":"274379124.0000","QC-1":"561396488.0000","QC-2":"567883032.0000","QC-3":"559843136.0000","selenium-1":"322782544.0000","selenium-2":"1760287392.0000","selenium-3":"343406360.0000","selenium-4":"642686872.0000","selenium-5":"420758056.0000"},{"Metabolite":"beta-Alanine","cadmium-1":"10236848.0000","cadmium-2":"7822781.0000","cadmium-3":"6639827.0000","cadmium-4":"9036926.0000","control-1":"317761.0000","control-2":"6812237.0000","control-3":"3685034.0000","control-4":"7411909.0000","QC-1":"7046872.0000","QC-2":"7346391.0000","QC-3":"7834735.0000","selenium-1":"6260699.0000","selenium-2":"9343166.0000","selenium-3":"5702330.0000","selenium-4":"8566503.0000","selenium-5":"6800910.0000"},{"Metabolite":"Betaine","cadmium-1":"559996048.0000","cadmium-2":"648026148.0000","cadmium-3":"446050968.0000","cadmium-4":"605839676.0000","control-1":"14035395.0000","control-2":"698207048.0000","control-3":"229836138.0000","control-4":"438855708.0000","QC-1":"538434152.0000","QC-2":"586835380.0000","QC-3":"585149532.0000","selenium-1":"599185900.0000","selenium-2":"895577776.0000","selenium-3":"437988348.0000","selenium-4":"774473428.0000","selenium-5":"800850548.0000"},{"Metabolite":"Carnitine","cadmium-1":"38499562.0000","cadmium-2":"17309309.0000","cadmium-3":"12087404.0000","cadmium-4":"29417697.0000","control-1":"230961.0000","control-2":"23399652.0000","control-3":"6563114.0000","control-4":"31428322.0000","QC-1":"22256313.0000","QC-2":"23954092.0000","QC-3":"23719887.0000","selenium-1":"11082539.0000","selenium-2":"44977630.0000","selenium-3":"14074445.0000","selenium-4":"28581195.0000","selenium-5":"38771741.0000"},{"Metabolite":"Carnosine","cadmium-1":"1707114.0000","cadmium-2":"1317248.0000","cadmium-3":"577352.0000","cadmium-4":"2095946.0000","control-1":"76806.0000","control-2":"488909.0000","control-3":"538664.0000","control-4":"1051785.0000","QC-1":"1063553.0000","QC-2":"1087315.0000","QC-3":"1144218.0000","selenium-1":"651670.0000","selenium-2":"15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