#METABOLOMICS WORKBENCH xin_hu_emory_20210505_193255_mwtab.txt DATATRACK_ID:2624 STUDY_ID:ST001799 ANALYSIS_ID:AN002921 PROJECT_ID:000000 VERSION 1 CREATED_ON May 20, 2021, 8:56 pm #PROJECT PR:PROJECT_TYPE Targeted GC-MS quantitative analysis PR:PROJECT_SUMMARY Complementing the genome with an understanding of the human exposome is an PR:PROJECT_SUMMARY important challenge for contemporary science and technology. Tens of thousands PR:PROJECT_SUMMARY of chemicals are used in commerce, yet cost for targeted environmental chemical PR:PROJECT_SUMMARY analysis limits surveillance to a few hundred known hazards. To overcome PR:PROJECT_SUMMARY limitations which prevent scaling to thousands of chemicals, we developed a PR:PROJECT_SUMMARY single-step express liquid extraction (XLE), gas chromatography high-resolution PR:PROJECT_SUMMARY mass spectrometry (GC-HRMS) analysis and computational pipeline to PR:PROJECT_SUMMARY operationalize the human exposome. We show that the workflow supports PR:PROJECT_SUMMARY quantification of environmental chemicals in human plasma (200 µL) and tissue PR:PROJECT_SUMMARY (≤ 100 mg) samples. The method also provides high resolution, sensitivity and PR:PROJECT_SUMMARY selectivity for exposome epidemiology of mass spectral features without a priori PR:PROJECT_SUMMARY knowledge of chemical identity. The simplicity of the method can facilitate PR:PROJECT_SUMMARY harmonization of environmental biomonitoring between laboratories and enable PR:PROJECT_SUMMARY population level human exposome research with limited sample volume. PR:INSTITUTE Emory University PR:DEPARTMENT Medicine/Pulmonary PR:LABORATORY Dean Jones PR:FIRST_NAME Xin PR:ADDRESS Emory University Whitehead building (Rm 225), 615 Michael Street, Atlanta, PR:ADDRESS Georgia, 30322, USA PR:EMAIL xin.hu2@emory.edu PR:PHONE 4047275091 PR:FUNDING_SOURCE This study was supported by the NIEHS, U2C ES030163 (DPJ), U2C ES030859 (DIW) PR:FUNDING_SOURCE and P30 ES019776 (CJM), NIDDK RC2 DK118619 (KNL), NHLBI R01 HL086773 (DPJ), US PR:FUNDING_SOURCE Department of Defense W81XWH2010103 (DPJ), and the Chris M. Carlos and Catharine PR:FUNDING_SOURCE Nicole Jockisch Carlos Endowment Fund in Primary Sclerosing Cholangitis (PSC) PR:FUNDING_SOURCE (KNL). PR:PROJECT_TITLE A scalable workflow for the human exposome PR:LAST_NAME Hu PR:CONTRIBUTORS Xin Hu, Douglas I. Walker, Yongliang Liang, M. Ryan Smith, Michael L. Orr, Brian PR:CONTRIBUTORS D. Juran, Chunyu Ma, Karan Uppal, Michael Koval, Greg S. Martin, David C. PR:CONTRIBUTORS Neujahr, Carmen J. Marsit, Young-Mi Go, Kurt Pennell, Gary W. Miller, PR:CONTRIBUTORS Konstantinos N. Lazaridis, Dean P. Jones #STUDY ST:STUDY_TITLE Recovery of internal std in SRM-1957 ST:STUDY_TYPE Untargeted MS anlaysis ST:STUDY_SUMMARY Validation of XLE quantification using standard reference material. High ST:STUDY_SUMMARY recovery of [13C] labelled chemicals was obtained for important classes of ST:STUDY_SUMMARY environmental chemicals (PCB, PBDE, PAH, chlorinated pesticides) in NIST ST:STUDY_SUMMARY SRM-1957. Recoveries ranged from 110±7% for [13C10]mirex to 91 to 105% for ST:STUDY_SUMMARY congeners of universally [13C] labeled PCBs, PBDEs and chlorinated pesticides, ST:STUDY_SUMMARY with only [13C12]p,p’-dichlorodiphenyldichloroethylene (p,p’-DDE) having low ST:STUDY_SUMMARY recovery of 65±6%. Therefore, the simplified extraction procedure provides an ST:STUDY_SUMMARY efficient recovery of environment chemicals in an organic phase. ST:INSTITUTE Emory University ST:DEPARTMENT Medicine/Pulmonary ST:LABORATORY Dean Jones ST:LAST_NAME Hu ST:FIRST_NAME Xin ST:ADDRESS Emory University Whitehead building (Rm 225), 615 Michael Street ST:EMAIL xin.hu2@emory.edu ST:PHONE 4047275091 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - NIST1957_M419-1_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-1_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-1_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-1_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-1_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-1_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-10_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-10_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-10_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-10_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-10_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-10_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-11_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-11_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-11_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-11_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-11_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-11_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-12_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-12_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-12_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-12_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-12_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-12_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-13_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-13_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-13_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-13_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-13_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-13_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-14_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-14_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-14_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-14_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-14_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-14_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-15_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-15_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-15_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-15_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-15_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-15_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-16_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-16_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-16_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-16_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-16_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-16_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-2_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-2_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-2_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-2_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-2_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-2_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-3_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-3_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-3_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-3_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-3_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-3_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-4_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-4_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-4_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-4_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-4_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-4_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-5_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-5_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-5_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-5_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-5_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-5_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-6_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-6_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-6_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-6_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-6_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-6_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-7_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-7_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-7_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-7_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-7_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-7_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-8_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-8_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-8_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-8_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-8_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-8_3.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-9_1 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-9_1.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-9_2 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-9_2.mzXML SUBJECT_SAMPLE_FACTORS - NIST1957_M419-9_3 type:SRM1957 RAW_FILE_NAME=NIST1957_M419-9_3.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_7 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_7.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_8 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_8.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_9 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_9.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_1 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_1.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_2 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_2.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_3 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_3.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_4 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_4.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_5 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_5.mzXML SUBJECT_SAMPLE_FACTORS - Blank_Buffer_M419_6 type:calibration std RAW_FILE_NAME=Blank_Buffer_M419_6.mzXML #COLLECTION CO:COLLECTION_SUMMARY SRM1957 are non-fortified standard reference material of human serum developed CO:COLLECTION_SUMMARY for analysis organic contaminants. Aliquots were purchased from National CO:COLLECTION_SUMMARY Institute of Standards & Technology (NIST). CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY 50 µL formic acid (Emprove® Essential DAC, Sigma-Aldrich) was added to 200 µL TR:TREATMENT_SUMMARY SRM aliquots and immediately followed by addition of 200 µL hexane – ethyl TR:TREATMENT_SUMMARY acetate (2:1 v/v, ≥99% pure, Sigma-Aldrich) containing the internal standards TR:TREATMENT_SUMMARY (final concentration: 1 ng/mL). The sample mixture was shaken vigorously on ice TR:TREATMENT_SUMMARY using multi-tube vortexer (VWR VX-2500) for 1 h and centrifuged at 1000 g, 4 °C TR:TREATMENT_SUMMARY for 10 min. The sample mixture was chilled during entire extraction procedure. TR:TREATMENT_SUMMARY The organic supernatant was transferred to a new tube with 25 mg MgSO4 TR:TREATMENT_SUMMARY (≥99.99% pure, Sigma-Aldrich) and vortexed vigorously to remove water. After TR:TREATMENT_SUMMARY 10 min centrifugation at 1000 g, 80 µL of the final supernatant was spiked with TR:TREATMENT_SUMMARY instrumental internal standards (final concentration: 1 ng/mL) for analysis. Two TR:TREATMENT_SUMMARY 13C labeled chemicals [13C12]PCB-28 and [13C12]PBB-153 were used as volumetric TR:TREATMENT_SUMMARY internal standards added to the final extract, and nine 13C labeled chemicals TR:TREATMENT_SUMMARY (99% isotope enrichment for each) were spiked as recovery standards to estimate TR:TREATMENT_SUMMARY chemical recovery efficiency by XLE: [13C12]PCB-101, [13C12]PCB-153, TR:TREATMENT_SUMMARY [13C12]PCB-180, [13C12]PBDE-47, [13C12]PBDE-99, [13C6]anthracene, [13C10]mirex, TR:TREATMENT_SUMMARY [13C6]cis-permethrin, and [13C12]p,p’-DDE. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Same as treatment #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were analyzed with three injections using GC-HRMS with a Thermo CH:CHROMATOGRAPHY_SUMMARY Scientific Q Exactive GC hybrid quadrupole Orbitrap mass spectrometer with 2 µL CH:CHROMATOGRAPHY_SUMMARY per injection. A capillary DB-5MS column (15 m × 0.25 mm × 0.25 µm film CH:CHROMATOGRAPHY_SUMMARY thickness) was used with the following temperature program: hold 75 °C for 1 CH:CHROMATOGRAPHY_SUMMARY min, 25 °C/min to 180 °C, 6 °C/min to 250 °C, 20 °C/min to 350 °C and hold CH:CHROMATOGRAPHY_SUMMARY for 5 min. The flow rate of the helium carrier gas was 1 mL/min. Ion source and CH:CHROMATOGRAPHY_SUMMARY transfer line temperatures were 250°C and 280°C, respectively. Data were CH:CHROMATOGRAPHY_SUMMARY collected from 3 to 24.37 min with positive electron ionization (EI) mode (+70 CH:CHROMATOGRAPHY_SUMMARY eV), scanning from m/z 85.0000 to 850.0000 with a resolution of 60,000. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Thermo Trace 1310 CH:COLUMN_NAME Agilent DB5-MS (15m x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Data were collected from 3 to 24.37 min with positive electron ionization (EI) MS:MS_COMMENTS mode (+70 eV), scanning from m/z 85.0000 to 850.0000 with a resolution of MS:MS_COMMENTS 60,000. Raw data were examined by checking signal-to-noise ratio, peak shape and MS:MS_COMMENTS spectral information for surrogate and internal standards using a 5 ppm m/z MS:MS_COMMENTS tolerance and 30 s retention time window in xCalibur Qualbrowser software. Data MS:MS_COMMENTS extraction was performed by XCMS to generate about 40,000 chemical features MS:MS_COMMENTS identified by spectral m/z and retention time. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS raw intensity MS_METABOLITE_DATA_START Samples NIST1957_M419-1_1 NIST1957_M419-1_2 NIST1957_M419-1_3 NIST1957_M419-10_1 NIST1957_M419-10_2 NIST1957_M419-10_3 NIST1957_M419-11_1 NIST1957_M419-11_2 NIST1957_M419-11_3 NIST1957_M419-12_1 NIST1957_M419-12_2 NIST1957_M419-12_3 NIST1957_M419-13_1 NIST1957_M419-13_2 NIST1957_M419-13_3 NIST1957_M419-14_1 NIST1957_M419-14_2 NIST1957_M419-14_3 NIST1957_M419-15_1 NIST1957_M419-15_2 NIST1957_M419-15_3 NIST1957_M419-16_1 NIST1957_M419-16_2 NIST1957_M419-16_3 NIST1957_M419-2_1 NIST1957_M419-2_2 NIST1957_M419-2_3 NIST1957_M419-3_1 NIST1957_M419-3_2 NIST1957_M419-3_3 NIST1957_M419-4_1 NIST1957_M419-4_2 NIST1957_M419-4_3 NIST1957_M419-5_1 NIST1957_M419-5_2 NIST1957_M419-5_3 NIST1957_M419-6_1 NIST1957_M419-6_2 NIST1957_M419-6_3 NIST1957_M419-7_1 NIST1957_M419-7_2 NIST1957_M419-7_3 NIST1957_M419-8_1 NIST1957_M419-8_2 NIST1957_M419-8_3 NIST1957_M419-9_1 NIST1957_M419-9_2 NIST1957_M419-9_3 Blank_Buffer_M419_7 Blank_Buffer_M419_8 Blank_Buffer_M419_9 Blank_Buffer_M419_1 Blank_Buffer_M419_2 Blank_Buffer_M419_3 Blank_Buffer_M419_4 Blank_Buffer_M419_5 Blank_Buffer_M419_6 Factors type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:SRM1957 type:calibration std type:calibration std type:calibration std type:calibration std type:calibration std type:calibration std type:calibration std type:calibration std type:calibration std [13C10]-Mirex 225487.348 270744.3134 208386.6773 132792.2306 79084.46897 120964.7199 165482.6148 153040.7879 145470.0172 179752.4008 165103.9734 155215.3325 172895.9223 153942.6159 91185.60768 274583.5071 261479.8218 244569.4141 195103.7272 190860.2933 169991.1697 213760.0147 272380.887 267673.8691 425190.0654 417085.0825 358260.0121 407867.7274 415084.8581 381701.0094 381103.4034 378871.2693 116571.6352 424672.7687 236287.2662 470160.7616 352658.3387 168223.6193 364213.7385 288454.9073 286518.142 292698.4321 297326.6655 275645.0837 145532.8324 144114.0629 130272.6847 170625.6766 88324.72618 98045.75649 184250.6013 261113.1528 139650.9001 112348.7936 7444.451262 222231.0166 162084.7393 [13C12]-PBB153 105722.8592 97457.61005 89783.67789 98327.14228 86184.89596 142976.2136 87745.6512 77694.69228 29684.88353 111294.9383 87123.20476 85147.31813 83936.20129 70788.47404 82908.15354 111792.4904 92415.82536 98962.17147 73930.3992 91533.34788 78275.79165 68491.09174 114166.7748 75914.56365 163739.279 75524.29447 152285.4631 129444.3608 156773.0235 211771.1443 83194.76816 128554.5214 194809.6353 231097.4985 265499.6229 216924.1569 188702.1952 170260.1255 115692.7054 171546.4854 50080.25839 141206.4363 144006.0961 123064.1169 85035.11697 55529.39237 56046.97125 69728.69232 58791.8085 44322.01237 48077.02055 66290.62808 76369.44868 21906.34308 757.5687446 70796.06421 63810.79757 [13C12]-PBDE47 371795.1554 486934.8945 229959.4079 162197.7893 125874.2971 138695.2446 129752.581 142909.9357 138029.0911 178025.4202 152679.2783 166479.0925 155158.0002 116230.0748 111044.2716 84383.90567 232058.6306 258406.952 87070.8155 176326.4634 126376.5344 210619.7029 258199.9367 270496.7973 435189.5407 306220.5857 424169.2587 394637.2698 336135.729 309552.003 399277.2357 434831.8969 499510.5445 467971.7283 515152.6106 505406.6709 356000.5291 198590.5293 413336.5739 315099.6117 247714.8071 296473.8419 250642.1949 229461.954 199949.1319 71040.62856 133456.1597 172893.3753 129348.6147 146463.554 147375.742 259189.7918 264354.1041 215824.0474 8192.098801 197337.564 143185.4548 [13C12]-PBDE99 195255.8454 270212.4877 181257.668 190838.7603 212176.0659 208958.4625 131806.3213 63823.00319 122344.3935 73222.28415 197138.4697 156767.2805 179573.6923 61588.62141 152664.0952 257981.4593 244559.7057 278704.5983 131429.5962 140575.113 186139.3347 106052.8107 195895.4559 271580.58 283289.9636 318488.0186 299886.2153 349377.1546 416044.5174 364978.0452 413265.1742 390386.8682 543567.8033 413688.0702 458442.8486 500198.5889 336733.2239 113872.4852 357334.8249 270058.0852 140875.8136 233962.154 83173.38108 301985.7092 136656.5775 111202.1944 44601.5845 151855.2028 107537.1113 106300.133 153625.5453 235674.1104 221151.0165 143476.436 1714.496064 167827.5269 120553.5674 [13C12]-PCB101 231469.3218 306142.625 287770.6521 156669.1352 344046.1082 342278.5654 217060.6157 216004.776 199570.0381 129180.8561 261037.0773 220350.0946 241853.5835 245083.7231 237590.8789 308979.4971 181274.1242 390376.4957 132609.5117 215865.6427 100528.0812 223605.5803 323031.5158 228041.371 465388.2775 493708.4373 481599.6803 671604.986 649707.9093 597990.843 602671.5085 597848.4703 482155.2707 267720.7525 685782.2637 694031.8623 419143.5282 452766.4803 203802.2264 416973.785 165118.6391 418770.9568 344000.5918 297874.6741 339919.3903 177329.7616 140001.3834 167319.3946 205075.0387 115683.6763 267005.3831 337135.4752 355885.1823 232831.6793 11134.42563 308465.8005 251032.934 [13C12]-PCB153 665566.0295 694916.5758 487952.5349 205511.4449 102282.9926 208620.3826 188638.2786 175907.6903 183080.6638 176414.2142 131581.0369 180321.1833 127931.1548 150274.773 198593.5826 221671.1761 315960.3043 361254.9041 256902.9927 250536.9744 102715.2557 245351.2715 214377.6915 136144.4463 484534.954 641899.1094 617825.7359 569603.6768 598461.0589 525730.1555 488534.7261 490812.4378 613498.0306 546428.4747 628045.0914 595247.7305 427147.288 458961.6744 445734.0214 344757.5965 400613.1515 390208.1366 348867.3716 312767.221 322088.8813 155698.8072 156147.7151 162112.6648 212907.5648 258385.8762 218488.4177 192117.757 425988.2761 323382.612 10151.15608 323374.8844 203852.6294 [13C12]-PCB180 483746.3624 532404.6889 514500.9732 153917.0574 163907.5502 139397.9268 170968.1761 92703.31722 126425.6908 153822.2323 140068.7047 153579.0024 192769.0188 144088.3161 165832.436 248283.1258 292815.2705 261191.0336 205133.4269 200599.3758 67503.48917 232414.861 248944.4974 69866.31932 247699.2551 535401.8089 557510.0788 314260.1296 493262.747 404941.8021 435293.8775 370222.4002 578138.6371 524132.4107 523228.2482 514525.6285 186273.5835 308598.2862 383240.335 173576.5724 342721.2979 311430.7556 327077.2469 280127.1921 328432.2546 129901.6887 142557.2116 160324.402 149629.3361 184792.687 188174.4823 313742.4944 158204.5056 262350.3629 10355.92763 113661.839 164047.1215 [13C12]-PCB28 551515.859 749912.3464 343897.6663 487522.9531 525924.1639 494796.7633 326939.0209 259308.4515 312422.8445 347869.4859 372803.3475 378495.2411 376967.7394 221481.1259 334221.1252 255166.3957 585695.1741 623859.8813 296537.2855 299870.5266 232653.4101 417450.1848 461175.3828 509963.1877 532497.7003 525899.0518 594106.5819 770930.9925 785349.9783 682355.8856 790460.1285 793214.7514 828577.1178 790775.5096 886742.9543 875136.1011 528589.9001 597361.8513 595834.5322 564720.7657 630545.0855 626148.0405 232910.6813 543213.3537 522940.9794 228394.449 228900.6067 283577.3376 275548.5413 310023.6452 317973.5118 442433.333 469023.6265 283195.1096 25975.4526 408386.6563 342175.91 [13C12]-pp-DDE 658367.3753 692288.8533 446387.5486 133433.3419 178112.93 102676.0145 91749.15311 107595.4962 186763.9478 182097.9067 165899.2171 201110.1667 167241.8337 165100.3431 151769.101 211039.5261 187931.7421 95590.41409 174300.9478 87475.80257 65470.56179 162054.7425 159581.806 148883.6875 155098.8178 327399.0909 98869.82273 358196.5724 376755.188 293774.81 331161.2131 329891.4076 554169.9172 349542.0492 458676.1467 355114.5274 220700.984 216840.2509 297440.0094 72363.57028 312356.8827 372469.5462 288727.6619 228816.4656 305632.0369 191885.8383 148388.897 139175.342 227941.3669 273149.6018 111763.7409 383768.1191 403994.085 326458.2612 9552.028117 173256.0892 231131.1617 [13C6]-Anthracene 764832.3166 984792.2479 863228.6305 273507.1764 328580.6087 348153.3375 299426.755 722527.291 748151.3305 666098.1756 662183.1607 289177.8048 741785.9887 714188.9731 707968.7065 967040.373 531129.1837 426804.7358 746843.8282 345631.9094 331653.9399 897175.9316 950021.3794 984137.5636 1718340.835 1984607.252 875980.5208 1570361.74 1653049.538 1465186.993 1540641.251 1513762.191 580138.826 1616996.427 1866225.256 782731.0419 620192.5392 1486518.235 1495227.103 552526.9227 1270189.623 497038.2903 575651.536 1218326.777 540576.6389 592218.2763 567467.8818 721740.3348 536290.1719 596541.0974 420278.1912 427816.7669 462074.4784 812488.7367 53095.39822 875344.7798 573344.1765 [13C6]-cis-Permethrin 208778.1793 301186.3221 141392.5566 99416.56378 93265.77077 94475.87641 46340.72331 51819.89079 103047.9387 110324.1531 54595.32598 87833.72393 123993.5493 46711.42909 118174.9143 80344.19087 70952.10511 180996.1907 82886.06445 125965.6959 53643.79656 176997.3495 196565.4584 182770.861 289019.4358 319869.2968 157054.2662 278666.1964 293953.1587 256627.2363 251823.2342 270190.6848 309737.5956 139501.7242 155895.9992 320596.7279 201966.9294 263032.7939 256844.8211 95739.9571 92704.36447 175117.7075 230199.0843 97801.46552 202199.8017 97040.26809 90699.79273 123645.833 91643.02512 84593.57937 94398.27929 143918.7884 141279.3699 97791.46395 94100.24158 64955.85095 90160.83642 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz time [13C10]-Mirex 276.8265 877.146 [13C12]-PBB153 639.5768 1100.688 [13C12]-PBDE47 337.9162 853.8 [13C12]-PBDE99 415.8268 1017.756 [13C12]-PCB101 337.9202 585.6 [13C12]-PCB153 371.8812 702.6 [13C12]-PCB180 405.8421 844.8 [13C12]-PCB28 268.0013 446.4 [13C12]-pp-DDE 258.0401 624 [13C6]-Anthracene 184.0979 402.642 [13C6]-cis-Permethrin 189.1006 971.784 METABOLITES_END #END