{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001798","ANALYSIS_ID":"AN002920","VERSION":"1","CREATED_ON":"May 20, 2021, 8:49 pm"},

"PROJECT":{"PROJECT_TYPE":"Targeted GC-MS quantitative analysis","PROJECT_SUMMARY":"Complementing the genome with an understanding of the human exposome is an important challenge for contemporary science and technology. Tens of thousands of chemicals are used in commerce, yet cost for targeted environmental chemical analysis limits surveillance to a few hundred known hazards. To overcome limitations which prevent scaling to thousands of chemicals, we developed a single-step express liquid extraction (XLE), gas chromatography high-resolution mass spectrometry (GC-HRMS) analysis and computational pipeline to operationalize the human exposome. We show that the workflow supports quantification of environmental chemicals in human plasma (200 µL) and tissue (≤ 100 mg) samples. The method also provides high resolution, sensitivity and selectivity for exposome epidemiology of mass spectral features without a priori knowledge of chemical identity. The simplicity of the method can facilitate harmonization of environmental biomonitoring between laboratories and enable population level human exposome research with limited sample volume.","INSTITUTE":"Emory University","DEPARTMENT":"Medicine/Pulmonary","LABORATORY":"Dean Jones","FIRST_NAME":"Xin","ADDRESS":"Emory University Whitehead building (Rm 225), 615 Michael Street, Atlanta, Georgia, 30322, USA","EMAIL":"xin.hu2@emory.edu","PHONE":"4047275091","FUNDING_SOURCE":"This study was supported by the NIEHS, U2C ES030163 (DPJ), U2C ES030859 (DIW) and P30 ES019776 (CJM), NIDDK RC2 DK118619 (KNL), NHLBI R01 HL086773 (DPJ), US Department of Defense W81XWH2010103 (DPJ), and the Chris M. Carlos and Catharine Nicole Jockisch Carlos Endowment Fund in Primary Sclerosing Cholangitis (PSC) (KNL).","PROJECT_TITLE":"A scalable workflow for the human exposome","LAST_NAME":"Hu","CONTRIBUTORS":"Xin Hu, Douglas I. Walker, Yongliang Liang, M. Ryan Smith, Michael L. Orr, Brian D. Juran, Chunyu Ma, Karan Uppal, Michael Koval, Greg S. Martin, David C. Neujahr, Carmen J. Marsit, Young-Mi Go, Kurt Pennell, Gary W. Miller, Konstantinos N. Lazaridis, Dean P. Jones"},

"STUDY":{"STUDY_TITLE":"SRM1957 validation using GC-XLE (2)","STUDY_SUMMARY":"We evaluated quantification using XLE by testing 68 different chemicals (PCB, PBDEs, chlorinated pesticides) in SRM-1958 using external calibration curves (0.05 to 2 ng/mL) and comparing measured values to the reference concentrations reported for SRM. We identified all 40 PCBs that are reported with a reference mass fraction (including certified values and non-certified estimates) in the range of 46.6 to 490 ng/kg in SRM-1958 certificate of analysis (issue date: 11 October 2018). Quantification without adjustment for recovery was reproducible with 29 PCB qualifications at >70% and 35 PCBs at >65% of the reference levels. Eleven out of 13 PBDE/PBBs and all 17 organochlorine pesticides were identifiable and reproducibly quantified in this experiment. Therefore, XLE provides sufficient recovery to support accurate absolute quantification of a broad range of environmental chemicals. Overall, XLE supported measurement of 68 out of the 70 chemicals that are in the ng/kg range in SRM-1958.","INSTITUTE":"Emory University","DEPARTMENT":"Medicine/Pulmonary","LABORATORY":"Dean Jones","LAST_NAME":"Hu","FIRST_NAME":"Xin","ADDRESS":"Emory University Whitehead building (Rm 225), 615 Michael Street","EMAIL":"xin.hu2@emory.edu","STUDY_TYPE":"Untargeted MS anlaysis","PHONE":"4047275091"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"N1958_1",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"N1958_2",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"N1958_3",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_3.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"N1958_4",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_4.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"N1958_5",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_5.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"N1958_6",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_6.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"N1958_7",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_7.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"N1958_8",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_8.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"N1958_9",
"Factors":{"type":"SRM1958"},
"Additional sample data":{"RAW_FILE_NAME":"N1958_9.mzXML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"SRM1958 are fortified standard reference material of human serum developed for analysis organic contaminants. Aliquots were purchased from National Institute of Standards & Technology (NIST).","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"50 µL formic acid (Emprove® Essential DAC, Sigma-Aldrich) was added to 200 µL SRM aliquots and immediately followed by addition of 200 µL hexane – ethyl acetate (2:1 v/v, ≥99% pure, Sigma-Aldrich) containing the internal standards (final concentration: 1 ng/mL). The sample mixture was shaken vigorously on ice using multi-tube vortexer (VWR VX-2500) for 1 h and centrifuged at 1000 g, 4 °C for 10 min. The sample mixture was chilled during entire extraction procedure. The organic supernatant was transferred to a new tube with 25 mg MgSO4 (≥99.99% pure, Sigma-Aldrich) and vortexed vigorously to remove water. After 10 min centrifugation at 1000 g, 80 µL of the final supernatant was spiked with instrumental internal standards (final concentration: 1 ng/mL) for analysis."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Same as treatment"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Samples were analyzed with three injections using GC-HRMS with a Thermo Scientific Q Exactive GC hybrid quadrupole Orbitrap mass spectrometer with 2 µL per injection. A capillary DB-5MS column (15 m × 0.25 mm × 0.25 µm film thickness) was used with the following temperature program: hold 75 °C for 1 min, 25 °C/min to 180 °C, 6 °C/min to 250 °C, 20 °C/min to 350 °C and hold for 5 min. The flow rate of the helium carrier gas was 1 mL/min. Ion source and transfer line temperatures were 250°C and 280°C, respectively. Data were collected from 3 to 24.37 min with positive electron ionization (EI) mode (+70 eV), scanning from m/z 85.0000 to 850.0000 with a resolution of 60,000.","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Thermo Trace 1310","COLUMN_NAME":"Agilent DB5-MS (15m x 0.25mm, 0.25um)"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"EI","ION_MODE":"POSITIVE","MS_COMMENTS":"Data were collected from 3 to 24.37 min with positive electron ionization (EI) mode (+70 eV), scanning from m/z 85.0000 to 850.0000 with a resolution of 60,000. Raw data were examined by checking signal-to-noise ratio, peak shape and spectral information for surrogate and internal standards using a 5 ppm m/z tolerance and 30 s retention time window in xCalibur Qualbrowser software. Data extraction was performed by XCMS to generate about 40,000 chemical features identified by spectral m/z and retention time."},

"MS_METABOLITE_DATA":{
"Units":"raw intensity",

"Data":[{"Metabolite":"2,4'-DDD","N1958_1":"88811","N1958_2":"56590","N1958_3":"35075","N1958_4":"38218","N1958_5":"19660","N1958_6":"31623","N1958_7":"23852","N1958_8":"27328","N1958_9":"32822"},{"Metabolite":"2,4'-DDE","N1958_1":"127671","N1958_2":"75990","N1958_3":"45810","N1958_4":"107158","N1958_5":"64703","N1958_6":"92661","N1958_7":"75222","N1958_8":"94010","N1958_9":"78968"},{"Metabolite":"2,4'-DDT + 4,4'-DDD","N1958_1":"15479","N1958_2":"24506","N1958_3":"12664","N1958_4":"21020","N1958_5":"32478","N1958_6":"42528","N1958_7":"47300","N1958_8":"29390","N1958_9":"25242"},{"Metabolite":"4,4'-DDE","N1958_1":"191287","N1958_2":"130782","N1958_3":"149026","N1958_4":"126541","N1958_5":"128191","N1958_6":"94669","N1958_7":"155038","N1958_8":"39516","N1958_9":"84577"},{"Metabolite":"4,4'-DDT","N1958_1":"8729","N1958_2":"3330","N1958_3":"2861","N1958_4":"8344","N1958_5":"6567","N1958_6":"5302","N1958_7":"4975","N1958_8":"4314","N1958_9":"5114"},{"Metabolite":"cis-Chlordane","N1958_1":"18671","N1958_2":"16853","N1958_3":"16749","N1958_4":"17320","N1958_5":"16847","N1958_6":"15482","N1958_7":"18173","N1958_8":"15767","N1958_9":"19694"},{"Metabolite":"cis-Nonachlor","N1958_1":"25695","N1958_2":"14078","N1958_3":"6112","N1958_4":"13695","N1958_5":"6177","N1958_6":"12333","N1958_7":"2297","N1958_8":"11153","N1958_9":"10512"},{"Metabolite":"Hexachlorobenzene","N1958_1":"100319","N1958_2":"99773","N1958_3":"81618","N1958_4":"74409","N1958_5":"56963","N1958_6":"69226","N1958_7":"60612","N1958_8":"64532","N1958_9":"65151"},{"Metabolite":"Mirex","N1958_1":"45160","N1958_2":"32440","N1958_3":"30600","N1958_4":"33160","N1958_5":"28900","N1958_6":"25390","N1958_7":"28290","N1958_8":"30650","N1958_9":"28240"},{"Metabolite":"Octachlorostyrene","N1958_1":"11990","N1958_2":"5268","N1958_3":"4381","N1958_4":"5690","N1958_5":"7895","N1958_6":"2149","N1958_7":"7770","N1958_8":"6229","N1958_9":"7519"},{"Metabolite":"Oxychlordan","N1958_1":"5920","N1958_2":"6950","N1958_3":"4177","N1958_4":"3291","N1958_5":"3547","N1958_6":"3864","N1958_7":"3170","N1958_8":"1021","N1958_9":"2548"},{"Metabolite":"PBB-153","N1958_1":"11561","N1958_2":"2538","N1958_3":"5573","N1958_4":"1642","N1958_5":"1819","N1958_6":"1122","N1958_7":"3437","N1958_8":"3393","N1958_9":"1303"},{"Metabolite":"PBDE-100","N1958_1":"30143","N1958_2":"9526","N1958_3":"11902","N1958_4":"8517","N1958_5":"17254","N1958_6":"15381","N1958_7":"14458","N1958_8":"5981","N1958_9":"14657"},{"Metabolite":"PBDE-153","N1958_1":"30414","N1958_2":"11186","N1958_3":"12172","N1958_4":"14943","N1958_5":"12613","N1958_6":"7114","N1958_7":"4556","N1958_8":"11455","N1958_9":"13516"},{"Metabolite":"PBDE-154","N1958_1":"27018","N1958_2":"13913","N1958_3":"12551","N1958_4":"11560","N1958_5":"9559","N1958_6":"6247","N1958_7":"11574","N1958_8":"7411","N1958_9":"5017"},{"Metabolite":"PBDE-17","N1958_1":"40748","N1958_2":"30041","N1958_3":"25562","N1958_4":"25963","N1958_5":"30043","N1958_6":"24885","N1958_7":"21331","N1958_8":"26604","N1958_9":"17486"},{"Metabolite":"PBDE-183","N1958_1":"1510","N1958_2":"1165","N1958_3":"2128","N1958_4":"868","N1958_5":"1258","N1958_6":"1244","N1958_7":"0","N1958_8":"0","N1958_9":"0"},{"Metabolite":"PBDE-28_33","N1958_1":"44566","N1958_2":"31396","N1958_3":"10389","N1958_4":"23890","N1958_5":"27444","N1958_6":"22578","N1958_7":"25382","N1958_8":"21616","N1958_9":"23965"},{"Metabolite":"PBDE-47","N1958_1":"41322","N1958_2":"31880","N1958_3":"43975","N1958_4":"31082","N1958_5":"21933","N1958_6":"25791","N1958_7":"18614","N1958_8":"36909","N1958_9":"29900"},{"Metabolite":"PBDE-66","N1958_1":"19622","N1958_2":"9730","N1958_3":"6561","N1958_4":"11208","N1958_5":"6463","N1958_6":"9623","N1958_7":"8986","N1958_8":"11142","N1958_9":"7204"},{"Metabolite":"PBDE-85","N1958_1":"19628","N1958_2":"18996","N1958_3":"12731","N1958_4":"6159","N1958_5":"8645","N1958_6":"9761","N1958_7":"14067","N1958_8":"11508","N1958_9":"15059"},{"Metabolite":"PBDE-99","N1958_1":"28549","N1958_2":"13646","N1958_3":"18922","N1958_4":"15303","N1958_5":"7228","N1958_6":"16257","N1958_7":"11841","N1958_8":"17210","N1958_9":"15310"},{"Metabolite":"PCB-101","N1958_1":"63963","N1958_2":"53361","N1958_3":"40000","N1958_4":"38743","N1958_5":"36159","N1958_6":"31585","N1958_7":"21960","N1958_8":"38314","N1958_9":"21425"},{"Metabolite":"PCB-105","N1958_1":"79335","N1958_2":"62774","N1958_3":"52477","N1958_4":"36433","N1958_5":"38751","N1958_6":"27813","N1958_7":"32991","N1958_8":"26697","N1958_9":"22413"},{"Metabolite":"PCB-110","N1958_1":"67885","N1958_2":"41375","N1958_3":"55604","N1958_4":"47750","N1958_5":"27172","N1958_6":"27692","N1958_7":"25539","N1958_8":"31817","N1958_9":"41333"},{"Metabolite":"PCB-114","N1958_1":"3920","N1958_2":"1960","N1958_3":"1220","N1958_4":"1325","N1958_5":"0","N1958_6":"687","N1958_7":"0","N1958_8":"447","N1958_9":"423"},{"Metabolite":"PCB-118","N1958_1":"91754","N1958_2":"69751","N1958_3":"61234","N1958_4":"20675","N1958_5":"20694","N1958_6":"34258","N1958_7":"30580","N1958_8":"43668","N1958_9":"34725"},{"Metabolite":"PCB-123","N1958_1":"2099","N1958_2":"3513","N1958_3":"1002","N1958_4":"1186","N1958_5":"1426","N1958_6":"1003","N1958_7":"8473","N1958_8":"553","N1958_9":"441"},{"Metabolite":"PCB-128","N1958_1":"45160","N1958_2":"30900","N1958_3":"28600","N1958_4":"25310","N1958_5":"18700","N1958_6":"22890","N1958_7":"24670","N1958_8":"25880","N1958_9":"21840"},{"Metabolite":"PCB-138+158","N1958_1":"43267","N1958_2":"77675","N1958_3":"68116","N1958_4":"33958","N1958_5":"35533","N1958_6":"49076","N1958_7":"47740","N1958_8":"37770","N1958_9":"30812"},{"Metabolite":"PCB-146","N1958_1":"35159","N1958_2":"28819","N1958_3":"30345","N1958_4":"18794","N1958_5":"22659","N1958_6":"23530","N1958_7":"10590","N1958_8":"24048","N1958_9":"22273"},{"Metabolite":"PCB-149","N1958_1":"47909","N1958_2":"35968","N1958_3":"29202","N1958_4":"25651","N1958_5":"22144","N1958_6":"23703","N1958_7":"23477","N1958_8":"18013","N1958_9":"25739"},{"Metabolite":"PCB-151","N1958_1":"42119","N1958_2":"25808","N1958_3":"22899","N1958_4":"21123","N1958_5":"19838","N1958_6":"23260","N1958_7":"22999","N1958_8":"18244","N1958_9":"17838"},{"Metabolite":"PCB-153","N1958_1":"74714","N1958_2":"43699","N1958_3":"42394","N1958_4":"40415","N1958_5":"12756","N1958_6":"41104","N1958_7":"26024","N1958_8":"20090","N1958_9":"36624"},{"Metabolite":"PCB-156","N1958_1":"70690","N1958_2":"50064","N1958_3":"29735","N1958_4":"25939","N1958_5":"27319","N1958_6":"15807","N1958_7":"37062","N1958_8":"26226","N1958_9":"34614"},{"Metabolite":"PCB-157","N1958_1":"64880","N1958_2":"48211","N1958_3":"41238","N1958_4":"43422","N1958_5":"38457","N1958_6":"32517","N1958_7":"29738","N1958_8":"26105","N1958_9":"39404"},{"Metabolite":"PCB-167","N1958_1":"47831","N1958_2":"58219","N1958_3":"38682","N1958_4":"52479","N1958_5":"32881","N1958_6":"21284","N1958_7":"35888","N1958_8":"45624","N1958_9":"27234"},{"Metabolite":"PCB-170","N1958_1":"29418","N1958_2":"22739","N1958_3":"22472","N1958_4":"23809","N1958_5":"5560","N1958_6":"19340","N1958_7":"21125","N1958_8":"18782","N1958_9":"18310"},{"Metabolite":"PCB-172","N1958_1":"28360","N1958_2":"24680","N1958_3":"18760","N1958_4":"20260","N1958_5":"21240","N1958_6":"15480","N1958_7":"17690","N1958_8":"16690","N1958_9":"17960"},{"Metabolite":"PCB-177","N1958_1":"20760","N1958_2":"18063","N1958_3":"16701","N1958_4":"17186","N1958_5":"13975","N1958_6":"12609","N1958_7":"13128","N1958_8":"13326","N1958_9":"11403"},{"Metabolite":"PCB-178","N1958_1":"29213","N1958_2":"18745","N1958_3":"15092","N1958_4":"16854","N1958_5":"13811","N1958_6":"14322","N1958_7":"16125","N1958_8":"15766","N1958_9":"14491"},{"Metabolite":"PCB-18","N1958_1":"98824","N1958_2":"92940","N1958_3":"76466","N1958_4":"72806","N1958_5":"63290","N1958_6":"66702","N1958_7":"69496","N1958_8":"62738","N1958_9":"64853"},{"Metabolite":"PCB-180","N1958_1":"40294","N1958_2":"31567","N1958_3":"19041","N1958_4":"27903","N1958_5":"22978","N1958_6":"17898","N1958_7":"22345","N1958_8":"21436","N1958_9":"22203"},{"Metabolite":"PCB-183","N1958_1":"26238","N1958_2":"15742","N1958_3":"26782","N1958_4":"26129","N1958_5":"28368","N1958_6":"4563","N1958_7":"26319","N1958_8":"13792","N1958_9":"12358"},{"Metabolite":"PCB-187","N1958_1":"35510","N1958_2":"25197","N1958_3":"22436","N1958_4":"23984","N1958_5":"18916","N1958_6":"15713","N1958_7":"19714","N1958_8":"19994","N1958_9":"16668"},{"Metabolite":"PCB-189","N1958_1":"50414","N1958_2":"37038","N1958_3":"13847","N1958_4":"30366","N1958_5":"22425","N1958_6":"27807","N1958_7":"19807","N1958_8":"17303","N1958_9":"28541"},{"Metabolite":"PCB-194","N1958_1":"31137","N1958_2":"5788","N1958_3":"3607","N1958_4":"14653","N1958_5":"13493","N1958_6":"14949","N1958_7":"8580","N1958_8":"8232","N1958_9":"12282"},{"Metabolite":"PCB-195","N1958_1":"29486","N1958_2":"13720","N1958_3":"15244","N1958_4":"15489","N1958_5":"12973","N1958_6":"13321","N1958_7":"12390","N1958_8":"12781","N1958_9":"9312"},{"Metabolite":"PCB-196","N1958_1":"25352","N1958_2":"42871","N1958_3":"39748","N1958_4":"21103","N1958_5":"30756","N1958_6":"36935","N1958_7":"26643","N1958_8":"44364","N1958_9":"37024"},{"Metabolite":"PCB-199","N1958_1":"34126","N1958_2":"16188","N1958_3":"13781","N1958_4":"15233","N1958_5":"5563","N1958_6":"13014","N1958_7":"14165","N1958_8":"14244","N1958_9":"8015"},{"Metabolite":"PCB-206","N1958_1":"29126","N1958_2":"15524","N1958_3":"14753","N1958_4":"12434","N1958_5":"5937","N1958_6":"13236","N1958_7":"8912","N1958_8":"14591","N1958_9":"8442"},{"Metabolite":"PCB-209","N1958_1":"0","N1958_2":"0","N1958_3":"40840","N1958_4":"22630","N1958_5":"19660","N1958_6":"27795","N1958_7":"12004","N1958_8":"9164","N1958_9":"6477"},{"Metabolite":"PCB-28","N1958_1":"114153","N1958_2":"41345","N1958_3":"88015","N1958_4":"85940","N1958_5":"78404","N1958_6":"73475","N1958_7":"78950","N1958_8":"32187","N1958_9":"72692"},{"Metabolite":"PCB-44","N1958_1":"57064","N1958_2":"40182","N1958_3":"31570","N1958_4":"38066","N1958_5":"25520","N1958_6":"25062","N1958_7":"40547","N1958_8":"37095","N1958_9":"34533"},{"Metabolite":"PCB-49","N1958_1":"60741","N1958_2":"37603","N1958_3":"45559","N1958_4":"68873","N1958_5":"21922","N1958_6":"36019","N1958_7":"41009","N1958_8":"22542","N1958_9":"33339"},{"Metabolite":"PCB-66","N1958_1":"71878","N1958_2":"101072","N1958_3":"74794","N1958_4":"68255","N1958_5":"68142","N1958_6":"59887","N1958_7":"51750","N1958_8":"46383","N1958_9":"64133"},{"Metabolite":"PCB-74","N1958_1":"83004","N1958_2":"7767","N1958_3":"80777","N1958_4":"66180","N1958_5":"46589","N1958_6":"43546","N1958_7":"48860","N1958_8":"61286","N1958_9":"38918"},{"Metabolite":"PCB-87","N1958_1":"26569","N1958_2":"20524","N1958_3":"17296","N1958_4":"18059","N1958_5":"13490","N1958_6":"10922","N1958_7":"15053","N1958_8":"12572","N1958_9":"11452"},{"Metabolite":"PCB-99","N1958_1":"60036","N1958_2":"46468","N1958_3":"38775","N1958_4":"44701","N1958_5":"26154","N1958_6":"36570","N1958_7":"31471","N1958_8":"36600","N1958_9":"33623"},{"Metabolite":"trans-Chlordane","N1958_1":"26339","N1958_2":"14854","N1958_3":"18388","N1958_4":"16252","N1958_5":"2805","N1958_6":"7747","N1958_7":"9886","N1958_8":"16067","N1958_9":"7133"},{"Metabolite":"trans-Nonachlor","N1958_1":"41899","N1958_2":"36813","N1958_3":"7616","N1958_4":"10082","N1958_5":"14798","N1958_6":"17061","N1958_7":"25415","N1958_8":"17018","N1958_9":"16743"},{"Metabolite":"α-BHC","N1958_1":"20265","N1958_2":"13510","N1958_3":"15854","N1958_4":"18134","N1958_5":"15148","N1958_6":"15226","N1958_7":"13215","N1958_8":"15470","N1958_9":"14106"},{"Metabolite":"β-BHC","N1958_1":"23619","N1958_2":"23190","N1958_3":"6065","N1958_4":"16484","N1958_5":"16457","N1958_6":"17088","N1958_7":"17133","N1958_8":"17658","N1958_9":"13139"},{"Metabolite":"γ-BHC","N1958_1":"24305","N1958_2":"19877","N1958_3":"16721","N1958_4":"23915","N1958_5":"22214","N1958_6":"20162","N1958_7":"20500","N1958_8":"17219","N1958_9":"9144"}],

"Metabolites":[{"Metabolite":"2,4'-DDD","mz":"235.00766","time":"621"},{"Metabolite":"2,4'-DDE","mz":"245.99993","time":"567"},{"Metabolite":"2,4'-DDT + 4,4'-DDD","mz":"235.00768","time":"672"},{"Metabolite":"4,4'-DDE","mz":"245.99997","time":"614"},{"Metabolite":"4,4'-DDT","mz":"235.00767","time":"725"},{"Metabolite":"cis-Chlordane","mz":"372.82566","time":"560"},{"Metabolite":"cis-Nonachlor","mz":"408.78402","time":"664"},{"Metabolite":"Hexachlorobenzene","mz":"283.80985","time":"363"},{"Metabolite":"Mirex","mz":"271.80986","time":"879"},{"Metabolite":"Octachlorostyrene","mz":"379.74413","time":"522"},{"Metabolite":"Oxychlordan","mz":"114.99452","time":"532"},{"Metabolite":"PBB-153","mz":"467.69946","time":"1101"},{"Metabolite":"PBDE-100","mz":"403.78711","time":"972"},{"Metabolite":"PBDE-153","mz":"483.69509","time":"1135"},{"Metabolite":"PBDE-154","mz":"483.69525","time":"1100"},{"Metabolite":"PBDE-17","mz":"245.96764","time":"637"},{"Metabolite":"PBDE-183","mz":"561.6064","time":"1217"},{"Metabolite":"PBDE-28_33","mz":"245.96769","time":"663"},{"Metabolite":"PBDE-47","mz":"325.87603","time":"838"},{"Metabolite":"PBDE-66","mz":"325.8616","time":"872"},{"Metabolite":"PBDE-85","mz":"403.78678","time":"1077"},{"Metabolite":"PBDE-99","mz":"403.78653","time":"1018"},{"Metabolite":"PCB-101","mz":"325.88","time":"573"},{"Metabolite":"PCB-105","mz":"325.87967","time":"693"},{"Metabolite":"PCB-110","mz":"325.87998","time":"618"},{"Metabolite":"PCB-114","mz":"325.87998","time":"649"},{"Metabolite":"PCB-118","mz":"325.88009","time":"657"},{"Metabolite":"PCB-123","mz":"325.88009","time":"669"},{"Metabolite":"PCB-128","mz":"359.8409","time":"763"},{"Metabolite":"PCB-138+158","mz":"359.84131","time":"727"},{"Metabolite":"PCB-146","mz":"359.84106","time":"679"},{"Metabolite":"PCB-149","mz":"359.84143","time":"651"},{"Metabolite":"PCB-151","mz":"359.84124","time":"636"},{"Metabolite":"PCB-153","mz":"359.84133","time":"687"},{"Metabolite":"PCB-156","mz":"359.84084","time":"804"},{"Metabolite":"PCB-157","mz":"359.84105","time":"811"},{"Metabolite":"PCB-167","mz":"359.84082","time":"772"},{"Metabolite":"PCB-170","mz":"393.80254","time":"873"},{"Metabolite":"PCB-172","mz":"393.80256","time":"817"},{"Metabolite":"PCB-177","mz":"393.8025","time":"790"},{"Metabolite":"PCB-178","mz":"393.80212","time":"737"},{"Metabolite":"PCB-18","mz":"186.02291","time":"395"},{"Metabolite":"PCB-180","mz":"393.80247","time":"829"},{"Metabolite":"PCB-183","mz":"393.80164","time":"758"},{"Metabolite":"PCB-187","mz":"393.80207","time":"748"},{"Metabolite":"PCB-189","mz":"393.80183","time":"921"},{"Metabolite":"PCB-194","mz":"427.76332","time":"973"},{"Metabolite":"PCB-195","mz":"429.76035","time":"937"},{"Metabolite":"PCB-196","mz":"429.75964","time":"894"},{"Metabolite":"PCB-199","mz":"357.82573","time":"883"},{"Metabolite":"PCB-206","mz":"463.72094","time":"1027"},{"Metabolite":"PCB-209","mz":"497.68295","time":"1065"},{"Metabolite":"PCB-28","mz":"255.96097","time":"438"},{"Metabolite":"PCB-44","mz":"219.98414","time":"492"},{"Metabolite":"PCB-49","mz":"291.91916","time":"473"},{"Metabolite":"PCB-66","mz":"291.91907","time":"535"},{"Metabolite":"PCB-74","mz":"291.91903","time":"544"},{"Metabolite":"PCB-87","mz":"253.94524","time":"617"},{"Metabolite":"PCB-99","mz":"325.88001","time":"578"},{"Metabolite":"trans-Chlordane","mz":"372.82561","time":"578"},{"Metabolite":"trans-Nonachlor","mz":"408.78376","time":"583"},{"Metabolite":"α-BHC","mz":"182.93435","time":"360"},{"Metabolite":"β-BHC","mz":"182.93434","time":"378"},{"Metabolite":"γ-BHC","mz":"182.93435","time":"385"}]
}

}