#METABOLOMICS WORKBENCH hrkucera_20140930_9780611_mwtab.txt DATATRACK_ID:166 STUDY_ID:ST000122 ANALYSIS_ID:AN000204 PROJECT_ID:PR000109 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Perinatal DDT causes dysfunctional lipid metabolism underlying metabolic PR:PROJECT_TYPE Pilot and Feasibility Projects PR:PROJECT_SUMMARY - PR:INSTITUTE University of California, Davis PR:DEPARTMENT Nutrition PR:LABORATORY Gaikwad Lab PR:LAST_NAME Gaikwad PR:FIRST_NAME Nilesh PR:ADDRESS - PR:EMAIL nwgaikwad@ucdavis.edu PR:PHONE 530-752-2906 PR:FUNDING_SOURCE NIH 1U24DK097154 ; PI Fiehn, Oliver ; UC Davis WEST COAST CENTRAL PR:FUNDING_SOURCE METABOLOMICS RESOURCE CORE (WC3MRC) #STUDY ST:STUDY_TITLE Perinatal DDT causes dysfunctional lipid metabolism underlying metabolic ST:STUDY_TYPE steroid panel ST:STUDY_SUMMARY - ST:INSTITUTE University of California, Davis ST:DEPARTMENT Nutrition ST:LABORATORY Gaikwad Lab ST:LAST_NAME Gaikwad ST:FIRST_NAME Nilesh ST:ADDRESS - ST:EMAIL nwgaikwad@ucdavis.edu ST:PHONE - ST:NUM_GROUPS NA #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]Additional sample data SUBJECT_SAMPLE_FACTORS CER030_294717_ML_1 CER030_294717_ML_1 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER040_242995_ML_2 CER040_242995_ML_2 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER055_249947_ML_3 CER055_249947_ML_3 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER062_246153_ML_4 CER062_246153_ML_4 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER085_251176_ML_5 CER085_251176_ML_5 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER093_242931_ML_6 CER093_242931_ML_6 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER110_238825_ML_7 CER110_238825_ML_7 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER120_253690_ML_8 CER120_253690_ML_8 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER147_254803_ML_9 CER147_254803_ML_9 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER149_266689_ML_10 CER149_266689_ML_10 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER158_254231_ML_11 CER158_254231_ML_11 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER165_287001_ML_12 CER165_287001_ML_12 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER178_295145_ML_13 CER178_295145_ML_13 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER181_244392_ML_14 CER181_244392_ML_14 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER188_250760_ML_15 CER188_250760_ML_15 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER192_254091_ML_16 CER192_254091_ML_16 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER201_244193_ML_17 CER201_244193_ML_17 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER216_242490_ML_18 CER216_242490_ML_18 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER220_274308_ML_19 CER220_274308_ML_19 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER223_264067_ML_20 CER223_264067_ML_20 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER226_254303_ML_21 CER226_254303_ML_21 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER277_255328_ML_22 CER277_255328_ML_22 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER287_248530_ML_23 CER287_248530_ML_23 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER303_253023_ML_24 CER303_253023_ML_24 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER315_282966_ML_25 CER315_282966_ML_25 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER324_285069_ML_26 CER324_285069_ML_26 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER340_244448_ML_27 CER340_244448_ML_27 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER346_246320_ML_28 CER346_246320_ML_28 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER356_269662_ML_29 CER356_269662_ML_29 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER368_250104_ML_30 CER368_250104_ML_30 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER369_276355_ML_31 CER369_276355_ML_31 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER384_264971_ML_32 CER384_264971_ML_32 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER445_286527_ML_33 CER445_286527_ML_33 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER452_240972_ML_34 CER452_240972_ML_34 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER463_271249_ML_35 CER463_271249_ML_35 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER465_265004_ML_36 CER465_265004_ML_36 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER483_294606_ML_37 CER483_294606_ML_37 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER488_274343_ML_38 CER488_274343_ML_38 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER530_249229_ML_39 CER530_249229_ML_39 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER540_240346_ML_40 CER540_240346_ML_40 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER552_241945_ML_41 CER552_241945_ML_41 Tissue/Fluid:Serum SUBJECT_SAMPLE_FACTORS CER555_251239_ML_42 CER555_251239_ML_42 Tissue/Fluid:Serum #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Methanol: Water Extraction SP:SAMPLEPREP_PROTOCOL_FILENAME NIH_WCMC_LaMerrill_Method_GaikwadLab__SteroidAnalysis_2013-14.docx SP:PROCESSING_METHOD Homogenization and Solvent Removal w/ Speed Vac SP:PROCESSING_STORAGE_CONDITIONS On Ice SP:EXTRACTION_METHOD 1:1 Methanol: Water SP:EXTRACT_STORAGE -80C SP:SAMPLE_RESUSPENSION 150ul CH3OH/H2O SP:ORGAN Sprague-Dawley Maternal: Adrenal, liver, placenta, amniotic fluid SP:ORGAN Fetal: Male and female brain, male and female liver #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Targeted UPLC-MS/MS CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity HSS T3 (150 x 2.1mm, 1.8um) CH:FLOW_GRADIENT 0-2 min 100% A (Water 0.1% formic acid) 0% B (CH3CN 0.1 % formic acid), 2-4 min CH:FLOW_GRADIENT A, 4-9mins 45% A, 9-11 mins 20% A, 11-12 mins 100% A CH:FLOW_RATE 0.15 ml/min CH:SAMPLE_INJECTION 10ul CH:SOLVENT_A Water 0.1% formic acid CH:SOLVENT_B CH3CN 0.1 % formic acid CH:ANALYTICAL_TIME 12 mins #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Gaikwad Laboratory AN:ACQUISITION_DATE 41716 AN:SOFTWARE_VERSION Masslynx AN:OPERATOR_NAME Nilesh Gaikwad #MS MS:INSTRUMENT_NAME Waters Xevo-TQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_VOLTAGE 3.0 kV MS:COLLISION_GAS N2 MS:IONIZATION Electrospray Ionization MS:SOURCE_TEMPERATURE 150C MS:DESOLVATION_GAS_FLOW 600 L/h MS:DESOLVATION_TEMPERATURE 350C MS:MS_COMMENTS UPLC-MS/MS #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pg/ml MS_METABOLITE_DATA_START Samples CER030_294717_ML_1 CER040_242995_ML_2 CER055_249947_ML_3 CER062_246153_ML_4 CER085_251176_ML_5 CER093_242931_ML_6 CER110_238825_ML_7 CER120_253690_ML_8 CER147_254803_ML_9 CER149_266689_ML_10 CER158_254231_ML_11 CER165_287001_ML_12 CER178_295145_ML_13 CER181_244392_ML_14 CER188_250760_ML_15 CER192_254091_ML_16 CER201_244193_ML_17 CER216_242490_ML_18 CER220_274308_ML_19 CER223_264067_ML_20 CER226_254303_ML_21 CER277_255328_ML_22 CER287_248530_ML_23 CER303_253023_ML_24 CER315_282966_ML_25 CER324_285069_ML_26 CER340_244448_ML_27 CER346_246320_ML_28 CER356_269662_ML_29 CER368_250104_ML_30 CER369_276355_ML_31 CER384_264971_ML_32 CER445_286527_ML_33 CER452_240972_ML_34 CER463_271249_ML_35 CER465_265004_ML_36 CER483_294606_ML_37 CER488_274343_ML_38 CER530_249229_ML_39 CER540_240346_ML_40 CER552_241945_ML_41 CER555_251239_ML_42 Factors Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum Tissue/Fluid:Serum 17-hydroxypregnenolone 946.2500 0.0000 676.2500 0.0000 2251.2500 0.0000 0.0000 1134.7500 0.0000 0.0000 2016.7500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1919.7500 0.0000 972.7500 0.0000 1542.2500 1687.7500 421.0000 0.0000 373.2500 0.0000 614.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 528.2500 17-hydroxyprogesterone 0.0000 2.0000 0.0000 0.0000 19.2500 0.0000 0.0000 27.0000 2.0000 120.7500 27.7500 83.0000 0.0000 8.0000 3.5000 274.0000 0.0000 0.0000 3.0000 3.2500 0.0000 43.7500 15.2500 25.7500 4.2500 0.0000 0.0000 49.5000 27.7500 14.0000 9.7500 35.2500 34.7500 4.5000 8.0000 17.2500 0.0000 24.7500 19.0000 0.0000 4.5000 132.0000 Allodihydrotestosterone 80.0000 1181.0000 0.0000 0.0000 0.0000 112.2500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 288.0000 0.0000 0.0000 374.7500 0.0000 27.5000 112.7500 247.7500 39.0000 0.0000 0.0000 0.0000 0.0000 0.0000 761.0000 245.5000 332.5000 52.7500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 465.7500 159.0000 0.0000 77.0000 315.5000 466.0000 Androstenedione 76.7500 57.0000 176.2500 399.5000 208.5000 37.0000 281.2500 79.7500 250.7500 420.5000 123.0000 186.2500 34.7500 224.5000 67.7500 335.0000 126.5000 277.0000 50.5000 153.7500 62.2500 107.0000 431.2500 167.5000 134.0000 60.7500 38.5000 42.0000 78.7500 43.0000 60.0000 114.7500 237.7500 53.5000 51.7500 298.0000 220.2500 15.0000 256.5000 172.5000 79.2500 52.5000 Androstenolone (DHEA) 1779.7500 1409.2500 945.7500 748.2500 2284.0000 2351.0000 2183.7500 1916.5000 5079.5000 1474.0000 1338.5000 1646.0000 2051.7500 2039.7500 2618.0000 306.7500 574.5000 1794.2500 1429.0000 2293.2500 2066.2500 2493.2500 918.0000 1579.2500 2042.2500 2645.7500 2393.7500 1913.0000 1641.5000 853.2500 586.5000 537.2500 562.5000 1887.2500 979.0000 678.5000 1357.2500 1526.2500 2300.7500 129.0000 409.2500 282.2500 Cortexolone 0.0000 0.0000 0.0000 54.0000 0.0000 0.0000 0.0000 0.0000 215.7500 135.7500 72.7500 53.0000 11.7500 0.0000 0.0000 0.0000 0.0000 101.2500 11.2500 0.0000 0.0000 315.0000 181.2500 0.0000 7.7500 151.2500 0.0000 0.0000 104.0000 0.0000 0.0000 30.7500 94.2500 210.5000 33.2500 126.0000 0.0000 10.0000 17.0000 15.7500 0.0000 0.0000 Cortexone 108.0000 16.0000 13.0000 117.5000 3.2500 63.2500 42.5000 146.7500 29.5000 204.2500 28.7500 67.0000 30.5000 103.0000 23.0000 416.7500 63.5000 32.5000 32.5000 127.2500 39.0000 84.2500 7.2500 16.2500 68.7500 27.0000 46.5000 21.7500 3.2500 14.7500 28.7500 67.0000 33.0000 40.7500 31.0000 32.2500 40.0000 13.7500 18.7500 0.0000 25.7500 29.0000 Corticosterone_ DOC 0.0000 354.5000 0.0000 0.0000 322.5000 419.7500 420.7500 0.0000 0.0000 0.0000 393.2500 915.5000 0.0000 432.2500 1233.0000 0.0000 525.5000 1700.0000 0.0000 98.7500 285.5000 42.5000 428.2500 0.0000 427.5000 271.7500 254.7500 478.0000 303.5000 462.2500 532.0000 715.0000 1073.0000 836.2500 0.0000 1639.0000 601.7500 287.7500 0.0000 0.0000 435.2500 1602.2500 Cortisol 7643.0000 39245.7500 11671.5000 20216.0000 14908.7500 14386.5000 16815.2500 7806.2500 27135.5000 7095.0000 12175.2500 36413.0000 2499.2500 15101.7500 22045.0000 24832.0000 13257.0000 19528.5000 4539.7500 7681.7500 9585.2500 19361.0000 24203.7500 5667.0000 19437.2500 10849.2500 11855.7500 7546.5000 3093.7500 19035.7500 18575.0000 14801.5000 22960.7500 22506.5000 8001.5000 31037.5000 18577.2500 15506.2500 8364.7500 2145.7500 5574.7500 19662.5000 Estradiol 123992.2500 796595.7500 619110.0000 449415.7500 320835.5000 326124.2500 249087.2500 311589.2500 345598.5000 485857.0000 332055.2500 211831.0000 334929.7500 235466.7500 352555.0000 410500.0000 887955.0000 865791.7500 1648163.5000 856726.7500 579044.2500 254013.2500 326272.7500 239893.7500 329553.2500 438715.5000 248489.0000 380251.0000 338965.5000 337231.2500 342754.5000 370657.2500 2028106.5000 733521.0000 399244.2500 321007.5000 634463.0000 231294.0000 349439.2500 75746.7500 399415.5000 303855.7500 Estrone 484.5000 1663.7500 1680.7500 794.5000 557.2500 625.7500 669.7500 885.0000 715.0000 1225.5000 697.7500 478.2500 659.0000 575.5000 871.7500 1089.0000 1726.2500 2325.2500 3286.7500 1955.7500 1094.0000 486.2500 650.5000 574.2500 601.7500 842.7500 757.7500 732.7500 571.7500 693.7500 1004.2500 879.2500 3154.7500 1095.2500 22680.2500 637.2500 1108.2500 474.2500 810.2500 421.2500 680.7500 623.7500 Pregnenolone 12.2500 0.0000 0.0000 0.0000 0.0000 144.2500 14.7500 807.2500 0.0000 30.0000 0.0000 0.0000 0.0000 0.0000 16.5000 139.5000 132.5000 0.0000 0.0000 13.7500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 488.5000 0.0000 0.0000 0.0000 0.0000 280.7500 0.0000 0.0000 0.0000 0.0000 0.0000 205.5000 Progesterone 28.2500 6.2500 725.2500 57.2500 767.0000 2.7500 388.0000 9.0000 19.5000 242.5000 4.0000 0.0000 94.5000 160.7500 0.0000 3214.5000 218.2500 1.0000 0.0000 20.0000 4.5000 55.7500 24.5000 57.0000 200.5000 138.7500 132.2500 120.5000 80.5000 59.5000 315.7500 247.2500 211.5000 198.5000 232.2500 241.0000 199.5000 282.5000 216.5000 358.5000 289.5000 199.2500 Testosterone 75.7500 63.2500 42.7500 98.0000 24.2500 35.0000 165.7500 23.2500 73.7500 52.7500 118.7500 35.7500 65.2500 127.2500 14.2500 202.5000 110.7500 53.5000 54.2500 2.2500 105.2500 182.7500 116.0000 66.2500 52.5000 106.2500 43.2500 57.2500 97.2500 16.0000 192.0000 53.7500 182.5000 0.2500 11.5000 87.2500 33.7500 45.5000 26.2500 96.0000 17.5000 79.7500 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 17-hydroxypregnenolone 91451 2Q4710 UCDavis_Gaikwad_Lab_ID 17-hydroxyprogesterone 6238 6Q3360 UCDavis_Gaikwad_Lab_ID Allodihydrotestosterone 10635 14A2570 UCDavis_Gaikwad_Lab_ID Androstenedione 6128 12A6030 UCDavis_Gaikwad_Lab_ID Androstenolone (DHEA) 5881 3A8500 UCDavis_Gaikwad_Lab_ID Cortexolone 440707 7Q1610 UCDavis_Gaikwad_Lab_ID Cortexone 6166 9Q3460 UCDavis_Gaikwad_Lab_ID Corticosterone, DOC 5753 10Q1550 UCDavis_Gaikwad_Lab_ID Cortisol 5754 8Q3880 UCDavis_Gaikwad_Lab_ID Estradiol 5757 16E0950 UCDavis_Gaikwad_Lab_ID Estrone 5870 15E2300 UCDavis_Gaikwad_Lab_ID Pregnenolone 8955 1Q5500 UCDavis_Gaikwad_Lab_ID Progesterone 5994 5Q2600 UCDavis_Gaikwad_Lab_ID Testosterone 6013 13A6950 UCDavis_Gaikwad_Lab_ID METABOLITES_END #END