#METABOLOMICS WORKBENCH araskind_20170619_114731 DATATRACK_ID:1005 STUDY_ID:ST000708 ANALYSIS_ID:AN001100 PROJECT_ID:PR000505 VERSION 1 CREATED_ON July 2, 2017, 11:22 am #PROJECT PR:PROJECT_TITLE Subfertility Study PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Assess the relative efficacy of a very low energy diet (VLED) using liquid meal PR:PROJECT_SUMMARY replacement vs. standard of care dietary counseling and education (DCE) on the PR:PROJECT_SUMMARY metabolic effects of weight reduction in the obese, subfertile population and PR:PROJECT_SUMMARY assess ovulation and time to conception in these women. PR:INSTITUTE University of Michigan PR:DEPARTMENT UMich Internal Medicine PR:LABORATORY Burant Lab PR:LAST_NAME Burant PR:FIRST_NAME Chuck PR:ADDRESS 1500 E. Medical Center Drive Ann Arbor, MI 48109 PR:EMAIL burantc@umich.edu PR:PHONE 734 615-3481 #STUDY ST:STUDY_TITLE Metabolic effects of weight reduction of very low energy diet vs dietary ST:STUDY_TITLE counseling ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY The goal of the study is to assess the relative efficacy of a very low energy ST:STUDY_SUMMARY diet (VLED) using liquid meal replacement vs. standard of care dietary ST:STUDY_SUMMARY counseling and education (DCE) on the metabolic effects of weight reduction in ST:STUDY_SUMMARY the obese, subfertile population and assess ovulation and time to conception in ST:STUDY_SUMMARY these women. Subfertile women were recruited for this study. They completed an ST:STUDY_SUMMARY OGTT at baseline and again after completing a very low energy diet intervention. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 5 ST:TOTAL_SUBJECTS 12 #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 SU0013520 S00020310 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013520 S00020311 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013522 S00020312 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013522 S00020313 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013524 S00020314 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013524 S00020315 GROUP:Standard | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013526 S00020316 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013526 S00020317 GROUP:Standard | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013528 S00020318 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013528 S00020319 GROUP:Standard | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013530 S00020320 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013530 S00020321 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013532 S00020322 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013532 S00020323 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013534 S00020324 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013534 S00020325 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013536 S00020326 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013537 S00020327 GROUP:VLED | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013537 S00020328 GROUP:VLED | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU0013539 S00020329 GROUP:Standard | VISIT:visit 1 SUBJECT_SAMPLE_FACTORS SU0013539 S00020330 GROUP:Standard | VISIT:visit 2 SUBJECT_SAMPLE_FACTORS SU9999996 S00020455 GROUP:POOLED | VISIT:POOLED #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00020310 S00020311 S00020312 S00020313 S00020314 S00020315 S00020316 S00020317 S00020318 S00020319 S00020320 S00020321 S00020322 S00020323 S00020324 S00020325 S00020326 S00020327 S00020328 S00020329 S00020330 Factors GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:Standard | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:Standard | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:Standard | VISIT:visit 2 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:VLED | VISIT:visit 1 GROUP:VLED | VISIT:visit 2 GROUP:Standard | VISIT:visit 1 GROUP:Standard | VISIT:visit 2 1-METHYLADENOSINE (M+CL)- 3401 2192 1916 4268 2852 4626 3222 3417 1275 2476 2715 2587 4502 5780 1881 2262 1-METHYLURIC ACID (M-H)- 72875 10190 80018 140977 5054 16604 53190 25803 66724 35072 12754 46349 1-METHYLXANTHINE (M-H)- 196545 145688 237735 2488726 81891 96216 13724 250392 133768 40612 385677 229689 461849 790898 1334992 85671 17756 1878149 88964 315671 16:0 LYSO PC (M+CL)- 28667 13097 3364 25703 1856 88691 6548 20276 6129 8808 4303 42076 8371 7128 3873 4221 4704 18:0 LYSO-PE (M-H)- 28389 36688 46723 89469 10164 28918 45926 28509 29602 105528 81977 25317 1309281 53202 51142 54162 70128 18096 3-METHYLXANTHINE (M-H)- 234548 170471 290337 52324 103998 61438 31957 259141 121848 217551 110908 301205 643981 230134 21698 471145 208093 372735 4-NITROPHENOL (M-H)- 56808 44454 37340 44653 52355 15578 47916 60181 56114 50706 63463 50150 50862 62440 74793 69298 51537 49641 46108 52558 48312 4-PYRIDOXIC ACID (M-H)- 83779 136845 254793 449826 505056 49378 47890 35831 49208 130245 244645 267437 220772 507494 137884 212379 91020 286826 283191 104423 91859 5'-METHYLTHIOADENOSINE (M+CL)- 3557 1852 2299 1587 2599 4763 5703 4973 4153 5-VALEROLACTONE (M+HCOO)- 9857 8339 9726 10746 9410 22192 9899 22594 19444 10796 8680 22068 11215 14273 19893 17135 5825 9658 13603 ARACHIDIC ACID (M-H)- 2473 4421 3562 1994 5002 1717 3736 3188 2008 1269 3614 2934 1779 26355 4566 3238 2700 3351 3157 2894 1520 ARACHIDONIC ACID (M-H)- 428240 232447 422599 777382 179612 98381 511597 694609 433993 619609 612962 886580 298986 1775097 328203 713362 295140 431971 1311467 230141 247753 BEHENIC ACID (M-H)- 1896 1133 3691 1897 1734 2553 7061 2603 1377 1723 2484 1320 2038 BILIVERDIN (M-H)- 8400 4140 5919 3383 6476 14788 16012 5340 3114 5402 4482 6130 5205 CIS-VACCENIC ACID (M-H)- 3407261 1072301 2199308 3093683 1826676 589520 3704200 2567255 2856589 2159588 4032688 3078643 1294482 7143858 2777982 3429229 2533312 2732710 4836735 2665081 1410425 CITRAMALIC ACID (M-H)- 8390 10726 20396 26922 16645 4367 3028 13473 10538 10827 13081 18005 10450 12975 28179 19203 18740 7976 7047 9165 CITRIC ACID (M-H)- 1556571 1926563 1823572 1991089 1435477 2046244 1416048 1208048 1399340 1844654 1760212 1788919 1791301 1163327 1337197 1375401 1491816 1788152 2146695 1566675 1306667 CORTICOSTERONE (M+CL)- 1176 3882 1267 2839 3762 4519 2570 1322 10549 8662 2266 CORTICOSTERONE (M+HCOO)- 2325 1062 3247 3796 1633 4443 2149 2536 2469 1049 8967 9039 1761 CORTISOL (M+CL)- 213119 175897 322081 393866 252213 42212 214581 287186 133267 341903 267538 230985 239974 186759 342792 357685 305972 471576 392180 170335 274474 CORTISOL (M+HCOO)- 141396 120298 213502 251824 171545 31828 141450 193121 95283 215610 174501 156599 156321 121514 217854 229156 196357 295499 246144 115695 181457 CORTISONE (M+CL)- 107195 72135 95554 137170 140881 23327 101468 136604 67588 150079 106108 108262 120761 96018 125083 116174 134275 102293 93237 91544 148233 DEOXYADENOSINE (M+CL)- 12311 18245 14193 7720 12712 5971 23049 18681 14245 13008 9189 13391 6793 11798 11004 9735 14864 12215 12025 12660 10782 DEOXYCHOLIC ACID (2M-H)- 2568 2597 8272 1619 5920 1865 7948 6363 4287 2885 4380 2277 DEOXYCHOLIC ACID (M+CL)- 3832 3061 3482 5343 5963 3230 4497 1556 1500 3179 3079 5007 10403 4734 2856 8721 1830 2735 1743 DEOXYCHOLIC ACID (M-H)- 27846 18867 30959 49273 31208 5387 18740 40553 10291 14066 16842 22214 48534 83904 38660 22410 69170 10831 6002 28306 10433 EPIBRASSINOLIDE [ISTD] (M+CL)- 1512342 1458521 1128596 1368877 1473810 422637 1448398 1550889 1424501 1556602 1342310 1386401 1389596 1582434 1466449 1426255 1378345 1366302 1389430 1482738 1428861 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 2923811 2650138 1962651 2542821 2742676 647175 2725242 2947784 2824868 2985029 2496229 2568542 2597051 2976824 2824110 2662170 2637698 2651250 2570244 2745744 2704410 ERUCIC ACID (M-H)- 2776 1864 1357 4243 2288 1061 2876 2086 2433 2009 1298 864 1191 2503 GLUCOSE (M+CL)- 18177 23935 44826 40497 17529 35715 18781 16369 21650 39816 16143 47736 26615 33535 51203 31625 18206 20245 51890 19886 2646 HEPTADECANOIC ACID (M-H)- 13101 22666 12464 18365 5643 10951 15179 9588 13969 11958 18807 13138 9324 38369 14636 16785 12481 11741 17063 10614 8181 HYODEOXYCHOLIC ACID (M-H)- 76028 326413 21429 125040 7115 75818 85106 68903 53022 56903 170600 149700 71814 84518 21015 106018 124829 63320 23293 64477 9429 HYPOXANTHINE (M-H)- 7444 18836 27984 46121 98304 12381 73110 77049 37791 71483 33361 64876 37142 87674 103781 24122 22353 65096 46471 IBUPROFEN (M-H)- 13668 20871 8295 6232 ISOLEUCINE (M-H)- 27413 17558 6514 14697 26374 245398 37132 104454 7323 20663 22594 15265 36546 83612 52168 5923 12860 75289 KYNURENIC ACID (M-H)- 3515 3392 2536 4531 3374 4608 3580 1284 2350 6007 7920 9212 3707 2410 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 234035 187941 163103 182772 217858 50113 217444 266572 201225 227103 208739 213798 196458 219397 219296 234146 217263 223449 177198 242012 209853 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 143269 141830 212842 145039 310649 122620 259079 275171 271121 249551 306781 191052 262791 219348 477121 426299 306819 249578 289643 385261 461825 LIGNOCERIC ACID (M-H)- 1439 2469 1172 1292 1475 5599 2519 1506 2111 MANDELIC ACID (M-H)- 2905 12706 6301 19649 1770 2816 10526 4738 3087 5721 3427 11338 13627 8642 23307 11698 4999 MEVALONIC ACID (M-H)- 5980 3532 14733 15681 1184 2746 10532 8995 13025 2385 11432 14936 6101 8277 11646 N-ACETYL-DL-METHIONINE (M-H)- 3841 1116 3898 3792 2831 6000 6547 1256 OMEPRAZOLE SULFONE (M-H)- 1573 252283 343176 PHYTANIC ACID (M-H)- 2479 6099 3104 3491 2136 1568 3689 2847 3310 3937 3964 3013 2740 7028 4050 2199 4088 5189 4345 4340 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 1699 2569 4821 4134 4006 14311 5589 8476 2308 3451 4381 5717 2597 3073 2413 10346 2303 THEOPHYLLINE (M-H)- 547492 94218 602964 577252 505239 40598 38985 324933 316374 193831 614056 199857 111738 266546 140611 145692 908186 421230 92557 301503 621956 URACIL 5-CARBOXYLIC ACID (M-H)- 16134 17824 9186 14110 16078 5644 22356 1789 23340 18471 14978 12730 17578 13372 10629 15520 10719 25474 11665 23118 25047 URIC ACID (M-H)- 80283 151957 499761 430571 469913 553674 131490 383770 330121 173063 87532 135158 181589 133504 684156 209706 326690 268277 466737 615348 554069 URIDINE (M+CL)- 1764162 1449190 1305710 1169976 1658166 1270906 1811775 1942239 1629645 1597002 1470516 1630262 1393176 1638609 1684905 1608650 1557556 1318081 1355411 2011312 1673265 URSODIOL (M-H)- 11203 9077 69028 131788 34347 1588 11607 31884 3222 32546 5955 20466 15219 88076 29714 57917 6116 2993 9276 8003 3354 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 1-METHYLADENOSINE (M+CL)- 281.1109 3.025 27476 1-METHYLURIC ACID (M-H)- 182.0443 2.236 69726 1-METHYLXANTHINE (M-H)- 166.0494 2.552 80220 16:0 LYSO PC (M+CL)- 495.3369 22.314 460602 18:0 LYSO-PE (M-H)- 481.3179 22.72 9547068 3-METHYLXANTHINE (M-H)- 166.05 2.475 70639 4-NITROPHENOL (M-H)- 139.0267 7.054 980 4-PYRIDOXIC ACID (M-H)- 183.0528 1.879 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0894 4.507 439176 5-VALEROLACTONE (M+HCOO)- 100.0526 1.648 10953 ARACHIDIC ACID (M-H)- 312.3025 23.602 10467 ARACHIDONIC ACID (M-H)- 304.2404 22.727 444899 BEHENIC ACID (M-H)- 340.3331 24.095 8215 BILIVERDIN (M-H)- 582.2454 18.649 5280353 CIS-VACCENIC ACID (M-H)- 282.2565 22.944 5282761 CITRAMALIC ACID (M-H)- 148.0365 1.396 441696 CITRIC ACID (M-H)- 192.0272 1.027 311 CORTICOSTERONE (M+CL)- 346.2146 15.422 5753 CORTICOSTERONE (M+HCOO)- 346.2137 15.426 5753 CORTISOL (M+CL)- 362.2092 13.815 5754 CORTISOL (M+HCOO)- 362.2092 13.814 5754 CORTISONE (M+CL)- 360.1934 13.397 222786 DEOXYADENOSINE (M+CL)- 251.1021 1.796 13730 DEOXYCHOLIC ACID (2M-H)- 392.2901 21.636 222528 DEOXYCHOLIC ACID (M+CL)- 392.2897 21.699 222528 DEOXYCHOLIC ACID (M-H)- 392.292 21.693 222528 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3452 19.823 115196 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 480.3459 19.822 115196 ERUCIC ACID (M-H)- 338.3183 23.671 5281116 GLUCOSE (M+CL)- 180.063 0.699 5793 HEPTADECANOIC ACID (M-H)- 270.2553 23.023 10465 HYODEOXYCHOLIC ACID (M-H)- 392.2947 22.864 5283820 HYPOXANTHINE (M-H)- 136.0371 1.104 790 IBUPROFEN (M-H)- 206.1302 18.894 114864 ISOLEUCINE (M-H)- 131.0924 1.533 6306 KYNURENIC ACID (M-H)- 189.0416 4.939 3845 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0839 3.633 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0445 5.345 227 LIGNOCERIC ACID (M-H)- 368.3653 24.767 11197 MANDELIC ACID (M-H)- 152.0468 5.596 11914 MEVALONIC ACID (M-H)- 148.0724 1.563 439230 N-ACETYL-DL-METHIONINE (M-H)- 191.0612 4.04 448580 OMEPRAZOLE SULFONE (M-H)- 361.1094 12.361 145900 PHYTANIC ACID (M-H)- 312.3009 23.277 10380830 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1287 1.447 439155 THEOPHYLLINE (M-H)- 180.0646 4.457 2153 URACIL 5-CARBOXYLIC ACID (M-H)- 156.0188 1.304 6971263 URIC ACID (M-H)- 168.0282 0.993 1175 URIDINE (M+CL)- 244.0698 1.363 6029 URSODIOL (M-H)- 392.292 21.658 31401 METABOLITES_END #END