#METABOLOMICS WORKBENCH araskind_20170619_110120 DATATRACK_ID:986 STUDY_ID:ST000691 ANALYSIS_ID:AN001068 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 POSITIVE #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 3-DEHYDROXYCARNITINE 17.03818 17.591946 17.256807 16.95642 16.917698 16.189226 18.039492 16.894485 16.963337 16.695772 17.637608 17.206528 16.526499 13.8902645 17.4665 4-METHYL-2-OXOPENTANOATE (2M+H) 17.250853 17.26513 17.309832 17.489998 17.831932 17.168869 17.65353 17.783894 17.92574 17.235668 17.501572 17.193785 17.211252 18.293777 17.346712 17.30922 4-QUINOLINECARBOXYLIC ACID 14.257756 16.159811 14.974101 13.774375 15.727177 16.173267 13.141788 13.315716 13.862637 12.329516 13.581201 16.449455 CAFFEINE 21.380722 21.105452 21.462833 18.814022 18.502443 20.661177 17.806795 CAFFEINE + 5.870583 19.642162 19.100523 19.594585 16.995205 16.714634 19.11732 12.448632 15.868727 CORTISONE (M+Na) 15.44155 15.712446 15.7506275 15.941713 16.50471 15.933829 16.469625 16.344452 16.446308 14.028597 15.629669 15.948778 16.025658 15.733863 15.922072 16.397425 CREATINE 18.63979 19.000593 19.697353 19.53313 19.368458 18.273228 18.901194 19.59422 19.785675 19.403488 18.370245 19.143282 18.679646 19.4846 DIOCTYL PHTHALATE (2M+Na) 16.998205 16.57647 16.822134 16.94928 17.181667 18.60944 16.684761 16.55673 16.533148 16.61481 16.844631 16.570684 16.27765 17.080975 17.382236 17.551123 DIOCTYL PHTHALATE + 23.07955 20.319181 20.411282 20.354797 20.487587 20.590725 21.08921 20.314806 20.20418 20.317568 20.47058 20.421803 20.287066 20.457432 20.677355 20.77045 20.79086 DIOCTYL PHTHALATE + 23.08 17.10928 16.574018 17.171177 17.40367 17.447575 18.715227 16.954481 16.954367 16.917278 16.999239 17.18318 16.971432 16.880253 17.400213 17.638414 17.766697 EDTA 22.924767 23.244423 22.852085 23.863699 23.156778 23.085049 24.398603 23.016819 23.36126 22.529114 23.843037 23.715126 24.35408 23.281572 23.771616 23.540424 HIPPURIC ACID 20.66794 21.160168 18.657845 19.50046 19.807873 16.834557 18.31408 18.962814 19.186623 18.89458 20.046621 ISOLEUCINE 23.873522 23.375593 24.855062 24.041174 24.032063 24.522665 24.133469 24.246721 24.460651 24.543375 23.675106 22.731817 24.464779 24.623442 22.811794 24.105158 KYNURENINE 18.650688 18.109499 17.857683 18.007236 17.789871 17.792955 17.510548 19.191538 16.858175 17.71977 17.552797 17.679081 17.718145 18.02291 18.42984 18.030796 L-CARNITINE 21.720846 22.05828 22.435268 21.073614 21.533604 22.322742 21.49027 21.470398 22.087444 22.405293 20.808695 21.503712 21.811745 22.087238 21.162668 21.587234 L-CARNITINE + 0.66735 19.88775 22.35645 17.246695 21.06558 18.930914 18.514011 16.469292 21.755066 17.439587 22.01921 20.224726 15.849943 19.922352 20.103153 24.468283 21.355322 METHIONINE 18.66563 18.439798 19.635056 18.217096 18.52683 18.48061 18.323784 18.960325 19.054188 18.73582 18.246073 18.632757 18.87361 19.283682 18.57145 18.824701 METHYL JASMONATE (M+Na) 17.52184 17.532242 17.551544 17.753342 17.525093 17.434261 17.579817 17.121553 17.26643 17.162943 17.140242 16.72418 17.704384 17.338867 16.996132 17.350637 N-CYCLOHEXYLFORMAMIDE 17.74123 16.911884 16.756622 17.095716 16.547497 16.632101 16.689411 16.637856 16.200247 16.591698 16.290037 16.18053 16.94701 16.763926 16.293957 16.55453 O-ACETYLCARNITINE (-H2O) 16.416517 16.3879 16.765429 15.342596 14.492854 15.7835865 13.4697695 16.621307 16.913603 17.046698 15.945901 15.941139 16.224096 16.844559 16.20287 16.03325 O-ACETYLCARNITINE + 0.92200005 21.271725 22.065258 21.786304 21.25347 20.582663 22.09895 20.707535 21.211292 20.696321 21.239143 21.335678 19.37341 20.353077 21.196173 21.71315 21.380053 PANTOTHENIC ACID 16.212667 18.688267 18.152517 16.551003 17.684063 17.768358 16.642292 17.81634 15.246518 17.77737 17.598684 PROLINE 18.697239 18.76537 19.858072 18.651896 19.411314 18.783129 18.546883 18.713968 18.485605 18.2165 18.655561 19.165575 19.187544 19.189512 17.800886 18.755136 RETINOIC ACID 15.87229 15.203042 16.034756 14.939855 12.788107 15.436028 15.772547 15.815208 14.016982 15.195834 16.81746 15.293256 15.741362 16.121351 15.114963 15.086219 SALICYLAMIDE 17.186588 17.565542 17.45698 17.318764 17.40554 17.59742 17.374182 17.513988 17.62113 17.599382 17.200535 16.766659 17.315088 17.234537 17.096962 17.690687 THEOBROMINE 18.795958 18.661642 19.848867 19.127008 TRYPTOPHAN 22.587757 22.407963 22.468952 22.287922 22.504486 22.790096 22.89847 22.576565 22.944109 23.041475 22.466286 22.466042 22.987722 22.971956 22.579313 22.194078 TYROSINE 20.235243 18.850971 20.381922 19.406967 19.849691 19.892353 20.28115 20.315939 20.228111 20.620205 19.401299 20.132298 20.451311 20.971619 20.332691 19.197556 URIC ACID 18.272041 18.479555 17.783684 18.025734 18.520159 18.119852 17.42342 17.616735 18.027113 18.35396 17.409391 18.075966 17.780867 18.341246 18.263453 17.673552 VALINE 19.49653 18.580208 21.370749 20.733831 20.82819 21.459421 21.103792 20.520088 21.070953 20.831158 19.538439 20.133053 21.514881 21.24463 20.707092 20.786276 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 3-DEHYDROXYCARNITINE 145.1096 0.671 725 4-METHYL-2-OXOPENTANOATE (2M+H) 260.1242 4.851 70 4-QUINOLINECARBOXYLIC ACID 173.0479 4.961 10243 CAFFEINE 194.0798 5.869 2519 CAFFEINE + 5.870583 216.0621 5.871 2519 CORTISONE (M+Na) 382.1775 13.4 222786 CREATINE 131.0693 0.737 586 DIOCTYL PHTHALATE (2M+Na) 802.5368 23.08 8346 DIOCTYL PHTHALATE + 23.07955 412.2596 23.08 8346 DIOCTYL PHTHALATE + 23.08 390.2783 23.08 8346 EDTA 292.0909 0.789 6049 HIPPURIC ACID 179.0582 4.805 464 ISOLEUCINE 131.0946 1.561 6306 KYNURENINE 208.0845 2.191 161166 L-CARNITINE 161.105 0.703 10917 L-CARNITINE + 0.66735 143.0946 0.667 10917 METHIONINE 149.0511 0.981 6137 METHYL JASMONATE (M+Na) 246.1225 16.09 5281929 N-CYCLOHEXYLFORMAMIDE 127.0991 7.936 13017 O-ACETYLCARNITINE (-H2O) 185.105 0.903 18230 O-ACETYLCARNITINE + 0.92200005 203.1158 0.922 18230 PANTOTHENIC ACID 219.1104 3.28 6613 PROLINE 115.0635 0.683 145742 RETINOIC ACID 300.2073 22.484 444795 SALICYLAMIDE 137.0475 5.35 5147 THEOBROMINE 180.0645 3.452 5429 TRYPTOPHAN 204.0899 3.603 6305 TYROSINE 181.0738 1.321 6057 URIC ACID 168.0285 0.997 1175 VALINE 117.0791 0.882 6287 METABOLITES_END #END