#METABOLOMICS WORKBENCH araskind_20170619_110120 DATATRACK_ID:986 STUDY_ID:ST000691 ANALYSIS_ID:AN001067 PROJECT_ID:PR000490 VERSION 1 CREATED_ON June 30, 2017, 3:15 pm #PROJECT PR:PROJECT_TITLE Diabetis and Chronic Kidney Disease progression PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Metabolomics of Chronic Kidney Disease progression PR:INSTITUTE University of Michigan PR:DEPARTMENT UMich Internal Medicine PR:LABORATORY Pennathur Lab PR:LAST_NAME Pennathur PR:FIRST_NAME Subramaniam PR:ADDRESS University Michigan, 2900 Huron Parkway, Ann Arbor, MI 48105 PR:EMAIL spennath@umich.edu PR:PHONE 734 615 5757 #STUDY ST:STUDY_TITLE Metabolomics of diabetic nephropathy ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Metabolomics of diabetic plasma at baseline for Chronic Kidney Disease ST:STUDY_SUMMARY progression studies; all samples taken from progressors. 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 2 ST:TOTAL_SUBJECTS 17 #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 SU0003726 S00014321 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003727 S00014322 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003728 S00014323 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003729 S00014324 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003730 S00014325 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003731 S00014326 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003732 S00014327 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003733 S00014328 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003734 S00014329 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003735 S00014330 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003736 S00014331 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003737 S00014332 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003738 S00014333 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003739 S00014334 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003740 S00014335 Progression:Y SUBJECT_SAMPLE_FACTORS SU0003741 S00014336 Progression:Y SUBJECT_SAMPLE_FACTORS SU9999996 S00020129 Progression:Pooled plasma #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 normalized MS_METABOLITE_DATA_START Samples S00014321 S00014322 S00014323 S00014324 S00014325 S00014326 S00014327 S00014328 S00014329 S00014330 S00014331 S00014332 S00014333 S00014334 S00014335 S00014336 Factors Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y Progression:Y (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-DOCOSAHEXAENOIC ACID 18.055935 17.555668 17.030172 18.113108 17.591866 18.808626 18.022774 17.82438 17.416632 17.46575 19.426954 16.678434 19.118021 18.540081 18.236738 17.226778 2-HYDROXY-BUTANOIC ACID 16.027258 16.139091 16.450373 15.889836 15.76684 15.786908 15.726298 16.461592 15.3583765 15.140191 15.383738 15.438987 15.841441 16.091352 16.81626 16.035938 4-HYDROXY-L-PHENYLGLYCINE 15.426495 15.537188 15.305883 14.804181 14.794821 14.741783 13.950374 15.852237 15.002068 15.446793 14.823864 14.434758 14.510084 15.340406 15.13049 15.489596 4-METHYL-2-OXOPENTANOATE 20.027218 18.8996 20.507242 19.115976 19.824205 20.639833 20.228123 19.730278 20.268473 20.290644 19.963703 20.444706 20.710016 20.537643 20.91389 19.240362 ACONITIC ACID 17.747387 17.941053 18.226421 17.904058 17.628885 18.057098 17.578064 17.411758 16.868256 16.76671 17.093912 17.317236 17.580986 17.10137 17.7511 17.98606 CHOLATE 15.149113 16.704918 14.554469 15.564239 13.039262 12.570567 17.77093 14.128317 13.058837 15.174652 13.058331 CIS-7,10,13,16-DOCOSATETRAENOIC ACID 14.779001 14.566113 13.636059 14.603046 13.270004 14.364886 14.755513 14.658826 13.9151325 13.900394 13.377211 13.328114 14.396136 14.07096 14.38357 14.314017 CIS-9-PALMITOLEIC ACID 16.439913 16.264717 15.3610525 16.094923 14.120156 16.234966 15.918281 16.75985 15.456226 16.110199 16.841564 14.917885 15.74599 17.034004 16.499332 16.44739 CITRIC ACID 21.31042 21.198542 21.131811 21.101768 21.073011 21.516642 21.369146 19.999695 20.358858 19.99129 20.731077 20.6938 21.475344 20.38894 20.620989 21.051508 CORTISONE (M+HCOO) 13.9992075 14.297705 14.416666 14.46996 14.9770565 14.455841 14.990503 15.033896 14.923698 12.486835 14.109831 15.485515 14.66883 14.295912 14.830268 14.994706 DEOXYCHOLIC ACID 13.946541 16.53074 15.488812 15.606811 14.881353 13.367414 14.429014 16.888742 15.177185 16.877954 18.243696 14.920028 14.712581 DEOXYURIDINE MONOPHOSPHATE (DUMP) 12.494856 12.816584 12.435671 EDTA 24.922436 23.125093 23.126713 25.3095 25.251505 25.655012 23.688631 24.38156 22.629276 21.993633 25.086946 24.893564 25.481329 25.195307 24.818209 25.080305 EDTA - 0.65225005 17.240028 17.53812 17.57276 17.727163 17.569508 17.969488 17.947176 17.076775 17.35356 16.994553 17.47096 17.490255 17.823792 17.537848 17.263645 17.632648 EDTA - 0.68095005 24.92068 24.729374 24.636633 25.307663 25.252636 25.654451 25.156141 24.495935 24.456696 24.195045 25.088152 24.894728 25.478415 25.193502 24.81956 25.084476 ELAIDIC ACID 18.472265 18.6798 18.390123 18.873491 17.312927 18.752417 18.737759 18.904913 18.485746 18.43462 19.15918 18.62036 18.895695 19.022 18.87684 18.958239 FRUCTOSE (M-H) 17.40954 18.426563 18.663242 18.178324 17.688175 17.188278 17.036024 19.609266 17.945799 17.386806 17.446226 17.597267 17.733234 18.122171 18.500952 18.232365 GLUCARIC ACID 20.963163 20.659313 21.32226 21.070545 20.982286 20.600227 20.826658 20.217972 19.669281 19.904697 20.51812 20.525349 21.241034 20.199411 20.820505 20.656435 GLYCERIC ACID (-H2O) 18.479 18.117018 19.332201 18.501047 18.506872 16.947796 16.855465 17.973658 17.947008 17.260075 16.906996 17.415386 17.265413 17.187632 18.777134 17.069942 GLYCOLIC ACID 21.03128 15.40018 19.040804 21.591436 HIPPURIC ACID 18.002573 20.290693 20.48582 18.20234 17.047125 18.7617 17.310232 19.316284 16.222078 17.04576 17.676268 19.254032 18.61949 18.196362 18.19063 19.379723 HYPOTAURINE 20.365412 20.301233 21.17885 20.684307 20.889894 20.255417 20.945242 20.90665 20.736927 20.680487 20.46445 20.318563 20.417128 20.588444 21.242662 20.49154 IMIDAZOLEACETIC ACID 14.147045 13.163335 18.703396 12.825753 15.829326 18.447128 L-(+)-ARABINOSE 16.38259 18.204393 16.990591 17.507996 16.41612 15.961337 15.235715 18.912922 17.225283 16.667486 16.52134 15.923374 15.248928 16.828905 18.13257 L-MIMOSINE 14.988329 15.59907 16.070372 15.066636 14.529064 15.541612 13.839302 16.453077 15.060654 14.506555 14.606983 14.343463 14.166712 15.099306 15.761421 LINOLEIC ACID 18.311735 18.154913 18.194275 18.255526 17.116526 18.285822 18.294956 18.580875 17.902481 18.267601 19.031294 18.228283 18.541569 18.759724 18.60313 18.549507 MYRISTIC ACID 14.41851 14.424101 14.9158325 14.276487 13.143543 14.25126 14.957464 14.925415 14.142267 14.378566 15.023062 13.622509 14.590996 15.042813 14.792231 14.846175 PHENYLACETIC ACID (M+HCOO) 16.439344 15.810848 16.311785 15.05926 17.193323 15.641853 15.554409 17.751629 15.4975395 15.765234 15.303817 15.687868 16.68062 16.638803 16.539507 16.642122 STEARIC ACID 17.104916 17.32295 17.379377 17.516739 17.351103 17.40735 17.377914 17.474974 17.462534 17.58742 17.80726 17.646805 17.804302 17.799755 17.978119 17.840662 TRYPTOPHAN 19.148405 19.131771 19.137562 19.06293 19.286234 19.496113 19.47844 19.220331 19.53326 19.651243 19.08544 19.854675 19.809889 19.719624 19.340403 18.861435 TYROSINE 16.88986 15.899262 17.481712 16.352266 16.362732 16.881172 16.972733 17.094387 17.044704 17.323917 15.91001 16.93943 17.159733 17.64478 16.588774 16.147722 URIC ACID 22.078583 22.26424 22.116482 22.103045 22.614702 22.456282 21.91288 22.09617 22.466656 22.657427 21.956013 22.15945 22.113935 22.621574 22.21051 22.13783 URIDINE (M-H) 18.650658 18.953472 18.867659 18.579908 19.810484 20.086582 20.22358 17.65523 19.578796 18.853977 19.441578 19.637205 19.348175 18.074575 16.881065 19.444143 URSODIOL-2 WATER 13.521355 14.730311 18.265396 15.344711 15.555458 16.071463 15.7558 16.533085 15.474846 15.220907 16.874693 16.743519 15.024533 14.5455675 XANTHINE 14.425347 14.409192 14.664947 14.349073 14.444886 16.056913 15.441031 22.948988 14.157109 15.585257 14.78484 14.980496 15.303174 22.238428 24.155987 14.630381 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 (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-DOCOSAHEXAENOIC ACID 328.2406 22.669 445580 2-HYDROXY-BUTANOIC ACID 86.0366 0.664 11266 4-HYDROXY-L-PHENYLGLYCINE 334.0723 0.668 36143 4-METHYL-2-OXOPENTANOATE 130.0631 4.805 70 ACONITIC ACID 174.0165 1.147 444212 CHOLATE 408.2877 20.386 221493 CIS-7,10,13,16-DOCOSATETRAENOIC ACID 332.2723 22.944 5497181 CIS-9-PALMITOLEIC ACID 254.2248 22.559 445638 CITRIC ACID 192.027 1.003 311 CORTISONE (M+HCOO) 406.1991 13.392 222786 DEOXYCHOLIC ACID 392.2922 21.621 222528 DEOXYURIDINE MONOPHOSPHATE (DUMP) 308.0412 0.967 65063 EDTA 292.0911 0.656 6049 EDTA - 0.65225005 274.0805 0.652 6049 EDTA - 0.68095005 292.0911 0.681 6049 ELAIDIC ACID 282.2563 22.911 637517 FRUCTOSE (M-H) 180.0633 0.64 5984 GLUCARIC ACID 192.0271 0.663 33037 GLYCERIC ACID (-H2O) 88.0163 0.672 439194 GLYCOLIC ACID 152.0333 0.678 757 HIPPURIC ACID 179.0581 4.8 464 HYPOTAURINE 218.0378 0.621 107812 IMIDAZOLEACETIC ACID 288.0598 0.647 96215 L-(+)-ARABINOSE 150.0525 0.662 641630 L-MIMOSINE 145.0369 0.686 440473 LINOLEIC ACID 280.2405 22.701 5280450 MYRISTIC ACID 228.209 22.428 11005 PHENYLACETIC ACID (M+HCOO) 182.0578 3.792 999 STEARIC ACID 284.2715 23.169 5281 TRYPTOPHAN 204.0897 3.599 6305 TYROSINE 181.0736 1.319 6057 URIC ACID 168.0283 0.995 1175 URIDINE (M-H) 244.0699 1.337 6029 URSODIOL-2 WATER 392.2927 21.694 31401 XANTHINE 152.0335 1.318 1188 METABOLITES_END #END