#METABOLOMICS WORKBENCH araskind_20170619_184011 DATATRACK_ID:1061 STUDY_ID:ST000757 ANALYSIS_ID:AN001189 PROJECT_ID:PR000546 VERSION 1 CREATED_ON July 4, 2017, 2:48 pm #PROJECT PR:PROJECT_TITLE Tubuloglomerular feedback and salt-sensitive hypertension PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY When TGF changes, does metabolics change PR:INSTITUTE University of South Florida PR:DEPARTMENT Molecular Pharmacology & Physiology PR:LABORATORY Liu Lab PR:LAST_NAME Liu PR:FIRST_NAME Ruisheng PR:ADDRESS Tampa, FL PR:EMAIL ruisheng@health.usf.edu PR:PHONE 813-396-9107 #STUDY ST:STUDY_TITLE Tubuloglomerular feedback and salt-sensitive hypertension ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Collect whole blood in tubes containing EDTA, gently invert tubes 10 times and ST:STUDY_SUMMARY cool as soon as practical on ice. Centrifuge to separate plasma as soon as ST:STUDY_SUMMARY practical, transfer to appropriately labeled tubes, and freeze immediately. I ST:STUDY_SUMMARY test basal glucose and plasma store plasma in -20C for one day then transfer to ST:STUDY_SUMMARY -80C. The next day, inject STZ 60 mg/kg ip. After 3 days, check for increased ST:STUDY_SUMMARY glucose and extract plasma for early stage diabetic sample >300 mg/dl. Store in ST:STUDY_SUMMARY -20C and then -80C. 30 days after initial injection, extract plasma and store in ST:STUDY_SUMMARY -20C and then -80C. 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 9 ST:TOTAL_SUBJECTS 2 #SUBJECT SU:SUBJECT_TYPE Rat SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10114 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0012973 S00019343 Days:NA | Gene:wild type | STZ injection:no SUBJECT_SAMPLE_FACTORS SU0012973 S00019344 Days:3 days | Gene:non wild type | STZ injection:yes SUBJECT_SAMPLE_FACTORS SU0012973 S00019345 Days:30 days | Gene:non wild type | STZ injection:yes SUBJECT_SAMPLE_FACTORS SU0012973 S00019346 Days:3 days | Gene:wild type | STZ injection:no SUBJECT_SAMPLE_FACTORS SU0012973 S00019347 Days:NA | Gene:non wild type | STZ injection:yes SUBJECT_SAMPLE_FACTORS SU0012973 S00019348 Days:30 days | Gene:non wild type | STZ injection:yes SUBJECT_SAMPLE_FACTORS SU0012973 S00019349 Days:NA | Gene:wild type | STZ injection:no SUBJECT_SAMPLE_FACTORS SU0012973 S00019350 Days:3 days | Gene:non wild type | STZ injection:yes SUBJECT_SAMPLE_FACTORS SU0012973 S00019351 Days:30 days | Gene:non wild type | STZ injection:yes SUBJECT_SAMPLE_FACTORS SU9999996 S00020155 Days:Pooled | Gene:Pooled plasma | STZ injection: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 MS_METABOLITE_DATA_START Samples S00019343 S00019344 S00019345 S00019346 S00019347 S00019348 S00019349 S00019350 S00019351 Factors Days:NA | Gene:wild type | STZ injection:no Days:3 days | Gene:non wild type | STZ injection:yes Days:30 days | Gene:non wild type | STZ injection:yes Days:3 days | Gene:wild type | STZ injection:no Days:NA | Gene:non wild type | STZ injection:yes Days:30 days | Gene:non wild type | STZ injection:yes Days:NA | Gene:wild type | STZ injection:no Days:3 days | Gene:non wild type | STZ injection:yes Days:30 days | Gene:non wild type | STZ injection:yes 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (M+H)+ 57518 61894 47539 51527 54917 39832 56036 62036 80528 1-METHYLXANTHINE (M+NA)+ 22667 15663 17233 12438 23829 20141 17289 16:0 LYSO PC (M+H)+ 1954496 2037912 2019723 1880262 2680997 976629 1854381 2102699 1767117 18:0 LYSO-PE (M+H)+ 17619 258416 160090 16484 504912 247228 12144 32166 294393 2'-DEOXYGUANOSINE (M+H)+ 964186 1597257 76183 337584 595136 67550 3-HYDROXY-3-METHYLGLUTARATE (M+NA)+ 57052 117379 177150 20574 3-METHOXYTYROSINE (M+H)+ 30618 36512 36416 17335 32416 37918 4-PYRIDOXATE (M+NA)+ 10354 22984 3674 28169 6020 7542 32492 8176 5'-METHYLTHIOADENOSINE (M+NA)+ 3475 2938 5444 2969 2016 3243 2586 2122 5-AMINOLEVULINATE (M+H)+ 131494 145385 199515 223077 632519 91147 278568 113330 221837 5-AMINOPENTANOATE (M+H)+ 1755906 3042904 3826440 1994684 3082804 324092 2027153 2113358 3384447 5-HYDROXYINDOLEACETATE (M+H)+ 12062 10208 20351 16353 13433 16944 17959 9350 13839 5-OXOPROLINE (M+H)+ 38512 17390 21512 25288 280773 ALPHA-TOCOPHEROL (M+H)+ 264397 133408 107097 272170 86888 204895 272548 205246 218242 AZELAIC ACID (M+H)+[-H2O] 5927 11721 6460 6272 6364 10973 6833 14230 AZELAIC ACID (M+NA)+ 120041 57747 58836 71751 102356 BILIVERDIN (M+H)+ 9427 9845 2447 11269 11937 2914 12260 13809 6199 BIS(2-ETHYLHEXYL)PHTHALATE (M+NA)+ 77770 78957 49610 82656 131934 57868 292650 106514 77427 CARNITINE (M+H)+ 1313851 167970 194379 340814 100309 127235 184184 140601 147011 CHOLATE (M+NA)+ 223242 1210195 1676136 127392 99729 3113593 50213 21498 2468696 CHOLINE M+ 4786 6713 10110 2303 2458 4543 2003 CINNAMIC ACID (M+H)+[-H2O] 13998 14135 21840 9370 16357 14837 6622 8148 CITRULLINE (M+NA)+ 16577 7691 74158 9957 15045 73364 10138 13752 40499 CYTIDINE (2M+H)+ 1525 8983 1102 1700 2297 CYTOSINE (M+H)+ 142720 176450 131962 203203 44961 79403 DEOXYCHOLIC ACID (M+NA)+ 30658 50283 29651 34210 37982 36042 10947 DEOXYCYTIDINE (2M+H)+ 1765291 1431456 328837 1790441 2079827 764806 2184680 2053582 701884 DODECENOYLCARNITINE (*) II M+ 9678 4719 7798 4915 2058 17294 EICOSANOYLCARNITINE (*) (M+H)+ 3886 4862 10377 6900 2570 7017 EICOSENOYLCARNITINE (*) (M+H)+ 6044 17606 7449 9383 7646 FLUCYTOSINE (M+H)+ 14129 35069 7704 27230 23884 12604 36344 35548 GIBBERELLIC ACID [ISTD] (M+NA)+ 77251 75187 84120 75634 84306 43795 81324 77864 68931 GLUCOSE (M+NA)+ 364056 1017443 996726 351357 1367602 380578 264563 1111191 1346300 GLUTATHIONE OXIDIZED (M+H2)+2 5294 142207 18243 96938 19382 26986 35830 GLYCOCHOLATE (2M+H)+ 72071 2159 383628 4634 GUANINE (M+H)+ 22761 123494 20987 115585 120125 126620 GUANOSINE 5'-PHOSPHATE (M+H)+ 4074 8577 10942 3677 8327 2957 7810 5498 HOMOVANILLATE (M+H)+ 10023 18212 16506 17019 8354 21339 11731 24871 HYODEOXYCHOLATE (M+NA)+ 5763 4559 3642 49717 9484 11217 INDOLE-3-ACETATE (M+H)+ 58077 35326 390175 41541 41598 43573 46809 15469 111308 ISO-BUTYRYLCARNITINE (*) (M+H)+ 423892 684694 836797 360481 931727 446274 582381 ISOLEUCINE (M+H)+ 38012756 40106248 75946544 33163498 43498876 30698106 35757820 39698020 63439152 JASMONIC ACID [ISTD] (M+NA)+ 5108 8317 9780 5555 27062 4547 4770 8909 5397 L-ARGININE (M+H)+ 93702 80641 40581 86187 75647 86823 82388 59747 L-ARGININE (M+NA)+ 30255 19928 40922 39206 21932 48080 23129 16473 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 1253249 1283992 1463718 1245233 1452067 840201 1289390 1319774 1231396 LUMICHROME (M+H)+ 2350 4841 4743 7522 3039 3075 1450 LUMICHROME (M+NA)+ 2562 2994 8510 10599 15768 6253 6473 3934 1496 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 30158 12689 27309 20300 METHYL JASMONATE (M+H)+ 5905 8351 7350 9142 7879 N-METHYL-L-GLUTAMATE (M+NA)+ 76443 20761 38103 86756 19374 22078 110038 26251 NORADRENALINE (M+H)+ 3558 2099 2220 7217 2179 6766 OCTENOYLCARNITINE (*) M+ 15829 17931 21441 20950 21285 10267 25077 20755 26766 OLEAMIDE (M+H)+ 24765 40877 28295 25606 51403 23309 23945 46858 23916 OLEIC ACID (M+H)+ 17231 16197 16962 19719 19272 19265 31992 21592 21153 OLEIC ACID (M+NA)+ 18706 30962 13615 27740 31105 54540 35416 PHENYLALANINE (M+H)+ 95832 73364 428710 46896 53862 38973 108318 103178 99188 PIPECOLATE (M+H)+ 278821 276448 273510 307792 277800 471037 335731 202119 423063 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 89623 63377 90698 46562 83263 PROGESTERONE (M+H)+ 41799 41147 20147 7962 6007 8219 47365 8936 PROLINE (M+H)+ 1157721 828804 921249 986639 884967 686850 1137498 397153 1264666 PROPIONYLCARNITINE (*) (M+H)+ 473243 341488 960753 564177 257006 609447 631505 372619 737065 PROTOPORPHYRIN (M+H)+ 4646 12311 13175 3415 20546 6949 12306 5530 QUINOLIN-2-OL (M+NA)+ 63590 103534 86069 54967 75406 74143 53960 RIBOFLAVIN (M+NA)+ 5254 3677 8245 3014 2965 3315 6281 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 105455 76906 4754 95410 18305 27797 72992 84989 26246 SPERMIDINE (M+H)+ 2785 5878 6781 2975 4592 19510 3114 9842 9299 SUBERIC ACID (M+NA)+ 17378 38060 20158 29665 20797 16776 18246 29251 THEOBROMINE (M+NA)+ 57769 10932 54296 49603 205370 182000 139240 33206 THYMIDINE (M+NA)+ 178602 319519 134449 176670 458078 121770 190661 397610 120346 TRANS-4-HYDROXYPROLINE (M+H)+ 87119 145712 199515 147783 433661 91214 139242 71517 221837 TRYPTOPHAN (M+NA)+ 1007500 467054 537076 991453 600365 322907 1035447 465808 549174 TYROSINE (M+NA)+ 49583 111574 119317 62991 178887 64623 82798 103780 URSODIOL (M+NA)+ 30658 29332 50283 29401 34210 92062 19562 36042 10947 XANTHURENIC ACID (M+H)+ 17077 10115 34677 22428 14388 26124 31338 7334 33115 ZEATIN [ISTD] (M+H)+ 1913085 1891924 2174901 1895994 2067510 1334810 1950618 1979359 1953866 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-AMINOCYCLOPROPANE-1-CARBOXYLATE (M+H)+ 101.0468 1.019 5460234 1-METHYLXANTHINE (M+NA)+ 166.0518 2.509 80220 16:0 LYSO PC (M+H)+ 495.334 22.244 460602 18:0 LYSO-PE (M+H)+ 481.3234 22.664 9547068 2'-DEOXYGUANOSINE (M+H)+ 267.0962 1.8 187790 3-HYDROXY-3-METHYLGLUTARATE (M+NA)+ 162.052 1.539 1662 3-METHOXYTYROSINE (M+H)+ 211.083 2.038 9307 4-PYRIDOXATE (M+NA)+ 183.0518 1.901 6723 5'-METHYLTHIOADENOSINE (M+NA)+ 297.0895 4.498 439176 5-AMINOLEVULINATE (M+H)+ 131.0578 0.691 137 5-AMINOPENTANOATE (M+H)+ 117.0788 0.72 138 5-HYDROXYINDOLEACETATE (M+H)+ 191.0591 4.295 1826 5-OXOPROLINE (M+H)+ 129.043 1.155 7405 ALPHA-TOCOPHEROL (M+H)+ 430.3787 24.488 14985 AZELAIC ACID (M+H)+[-H2O] 188.1024 10.723 2266 AZELAIC ACID (M+NA)+ 188.1065 10.724 2266 BILIVERDIN (M+H)+ 582.2473 18.633 5280353 BIS(2-ETHYLHEXYL)PHTHALATE (M+NA)+ 390.2776 23.121 8343 CARNITINE (M+H)+ 161.1053 0.663 10917 CHOLATE (M+NA)+ 408.2891 20.325 221493 CHOLINE M+ 104.1069 0.665 305 CINNAMIC ACID (M+H)+[-H2O] 148.0522 11.535 444539 CITRULLINE (M+NA)+ 175.095 0.658 9750 CYTIDINE (2M+H)+ 243.084 0.892 6175 CYTOSINE (M+H)+ 111.0429 0.713 597 DEOXYCHOLIC ACID (M+NA)+ 392.293 21.639 222528 DEOXYCYTIDINE (2M+H)+ 227.0912 0.995 13711 DODECENOYLCARNITINE (*) II M+ 342.2661 16.72 53481671 EICOSANOYLCARNITINE (*) (M+H)+ 455.3947 22.148 53477833 EICOSENOYLCARNITINE (*) (M+H)+ 453.3775 21.93 71464507 FLUCYTOSINE (M+H)+ 129.0343 0.667 3366 GIBBERELLIC ACID [ISTD] (M+NA)+ 346.142 8.501 6466 GLUCOSE (M+NA)+ 180.0634 0.705 5793 GLUTATHIONE OXIDIZED (M+H2)+2 612.1522 1.356 65359 GLYCOCHOLATE (2M+H)+ 465.311 18.85 10140 GUANINE (M+H)+ 151.0469 0.923 764 GUANOSINE 5'-PHOSPHATE (M+H)+ 363.058 1.004 6804 HOMOVANILLATE (M+H)+ 182.0574 5.669 1738 HYODEOXYCHOLATE (M+NA)+ 392.2921 20.109 5283820 INDOLE-3-ACETATE (M+H)+ 175.0639 8.401 802 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1464 2.871 168379 ISOLEUCINE (M+H)+ 131.0938 1.581 6306 JASMONIC ACID [ISTD] (M+NA)+ 210.1254 13.147 5281166 L-ARGININE (M+H)+ 174.1105 0.651 6322 L-ARGININE (M+NA)+ 174.1117 0.635 6322 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0856 3.645 16217285 LUMICHROME (M+H)+ 242.0813 10.95 5326566 LUMICHROME (M+NA)+ 242.082 10.946 5326566 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 168.041 2.055 86957 METHYL JASMONATE (M+H)+ 224.1386 16.071 5281929 N-METHYL-L-GLUTAMATE (M+NA)+ 161.0677 1.914 439377 NORADRENALINE (M+H)+ 169.0746 0.662 951 OCTENOYLCARNITINE (*) M+ 286.2019 9.51 71464472 OLEAMIDE (M+H)+ 281.2697 22.635 5283387 OLEIC ACID (M+H)+ 282.2543 22.555 445639 OLEIC ACID (M+NA)+ 282.2571 22.55 445639 PHENYLALANINE (M+H)+ 165.0783 2.403 6140 PIPECOLATE (M+H)+ 129.0771 0.95 849 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 162.1012 0.668 83228 PROGESTERONE (M+H)+ 314.2241 19.603 5994 PROLINE (M+H)+ 115.0628 0.711 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1302 1.681 107738 PROTOPORPHYRIN (M+H)+ 562.2605 22.959 4971 QUINOLIN-2-OL (M+NA)+ 145.053 7.783 6038 RIBOFLAVIN (M+NA)+ 376.138 7.642 493570 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1011 0.663 439285 SPERMIDINE (M+H)+ 145.1575 0.508 1102 SUBERIC ACID (M+NA)+ 174.092 8.233 10457 THEOBROMINE (M+NA)+ 180.0628 3.446 5429 THYMIDINE (M+NA)+ 242.089 2.759 5789 TRANS-4-HYDROXYPROLINE (M+H)+ 131.0587 0.691 5810 TRYPTOPHAN (M+NA)+ 204.0896 3.641 6305 TYROSINE (M+NA)+ 181.0716 1.367 6057 URSODIOL (M+NA)+ 392.293 21.681 31401 XANTHURENIC ACID (M+H)+ 205.0383 4.58 5699 ZEATIN [ISTD] (M+H)+ 219.1126 3.91 449093 METABOLITES_END #END