#METABOLOMICS WORKBENCH araskind_20170619_181603 DATATRACK_ID:1047 STUDY_ID:ST000743 ANALYSIS_ID:AN001159 PROJECT_ID:PR000536 VERSION 1 CREATED_ON July 3, 2017, 2:03 pm #PROJECT PR:PROJECT_TITLE Callaghan Bariatric plasma baseline PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Obesity study with intervention PR:INSTITUTE University of Michigan PR:DEPARTMENT Neurology PR:LABORATORY Feldman Lab PR:LAST_NAME Feldman PR:FIRST_NAME Eva PR:ADDRESS Ann Arbor, MI PR:EMAIL efeldman@umich.edu PR:PHONE 734-763-7274 #STUDY ST:STUDY_TITLE Metabolomics of bariatric weight loss ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Human patients were enrolled in a bariatric weight loss clinic and followed. ST:STUDY_SUMMARY Patients were male and female, normoglycemic,pre-diabetic and diabetic and with ST:STUDY_SUMMARY and without neuropathy. One 500 ul aliquot will be submitted for both untargeted ST:STUDY_SUMMARY metabolomics and shotgun lipidomics. 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 7 ST:TOTAL_SUBJECTS 3 #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 SU0016133 S00025568 Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016134 S00025569 Gender:male | Glycemic status:pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016135 S00025570 Gender:female | Glycemic status:normoglycemic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025571 Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016134 S00025572 Gender:male | Glycemic status:pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025573 Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025574 Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025575 Gender:male | Glycemic status:diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025576 Gender:male | Glycemic status:diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025577 Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025578 Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025579 Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016133 S00025580 Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016135 S00025581 Gender:female | Glycemic status:normoglycemic | Neuropathy:no neuropathy #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 S00025568 S00025569 S00025570 S00025571 S00025572 S00025573 S00025574 S00025575 S00025576 S00025577 S00025578 S00025579 S00025580 S00025581 Factors Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:pre-diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:normoglycemic | Neuropathy:Neuropathy Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:pre-diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:normoglycemic | Neuropathy:no neuropathy 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 31658 47551 13187 11936 37163 50586 13203 8975 46115 54751 49613 41518 42503 1-METHYLADENOSINE (M+H)+ 30931 28830 34643 31657 30835 34843 23584 28590 28545 22942 6416 21964 20901 1-METHYLXANTHINE (M+H)+ 3464957 4546640 4152564 4211652 4478549 4550528 3732938 4146653 4255361 3234430 3305499 4067068 3774155 3437054 16:0 LYSO PC (M+H)+ 36600000 34900000 36100000 55700000 59400000 44800000 48200000 31600000 29700000 27800000 27600000 29200000 25700000 23200000 16:0 LYSO PC (M+NA)+ 1641508 1557934 1035649 747364 1596924 1439789 1582576 1671843 2365007 3349260 3425617 2502091 2996292 2925530 16:0-18:0 PC (M+H)+ 1680789 2089065 4123635 8741304 1380514 1043585 917613 610056 875327 541356 645683 18:0 LYSO-PE (M+H)+ 206415 123892 185469 432640 214047 325244 359391 186536 231488 280705 220467 256377 237459 210950 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 43549 21788 41624 48294 29904 16328 20001 73858 20062 34147 33878 20910 24:0 SM (D18:1/24:0) (M+NA)+ 108128 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 29891 10285 124788 2891 13773 6498 11051 7580 10585 15350 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ 22456 46732 45950 17630 36393 70951 20131 57670 59597 73371 15313 17658 21731 32758 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 110173 65948 29087 16149 170037 53763 151122 214360 1152721 92573 147426 146821 42937 21585 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 12251 11485 15592 14860 15402 7066 45168 18383 13746 104767 19683 28871 4911 3-METHOXYTYROSINE (M+H)+ 48350 24606 59783 23744 37364 48216 15453 34469 17230 30377 44691 44579 3-METHYLXANTHINE (M+H)+ 30800000 40000000 36500000 36700000 38400000 39500000 32400000 36100000 36600000 28700000 29400000 35800000 33900000 31100000 4-ACETAMINOPHEN SULFATE (M+H)+ 72927 4-HYDROXYPHENYLACETIC ACID (M+H)+ 39766 58202 24605 24634 11698 26467 30230 40700 29659 5'-METHYLTHIOADENOSINE (M+H)+ 68631 79128 64456 87015 64187 68039 57447 64426 58470 47411 17822 67855 51618 41415 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 130749 6970 6875991 19703 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 82028 10234 15627 9127 10203 10992 3653644 13274 9755 ACETYLCARNITINE (M+H)+ 325725 448994 418741 422467 562196 156018 3588587 1482642 374543 554799 11100000 712767 2490675 266977 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 19303 16965 19674 18299 6072 20415 9139 13084 18344 4890 24682 14880 36430 ADIPIC ACID (M+H)+ 24487 27997 30525 33676 42721 56338 196448 673914 144237 96339 48803 ADIPIC ACID (M+NA)+ 42106 13463 25374 19677 11191 47808 53060 16385 31411 19645 42811 32763 33830 ALPHA-LINOLENIC ACID (M+NA)+ 153794 112686 279516 110733 92928 48086 123931 152840 56705 227050 314373 99254 237700 202467 ALPHA-TOCOPHEROL (M+H)+ 65865 74570 99666 122369 52713 63229 54960 80747 51513 130177 80883 39386 110501 78992 ASPARAGINE (M+H)+ 7701 2549 27671 65911 26994 33094 20678 16951 8780 2059 10226 9171 12307 BILIVERDIN (M+H)+ 1552 3789 6223 5146 4269 7126 3264 3501 6192 5241 1670 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 157578 128641 312197 2328699 210289 93637 53061 78909 72935 51529 75967 124925 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 1450044 857804 2379208 9091500 144000000 2302532 1307624 757048 1267486 814980 575585 852797 1253286 BUTYRYLCARNITINE (*) (M+H)+ 19750 187254 55227 92951 104825 70766 164438 98083 88354 64824 165846 148544 122997 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 270155 653679 570145 120794 297113 497533 322239 130466 269860 CAFFEINE (M+H)+ 2524314 634240 1105448 104897 125027 276367 1709525 2746033 8484092 8647400 2656248 4190574 5827904 4051323 CAFFEINE (M+NA)+ 55197 14688 30833 2644 7413 38628 62130 153218 175178 52812 86172 106785 83319 CALCIDIOL (M+H)+[-H2O] 23915 13120 16494 20578 71456 9544 44049 45992 40725 80824 58603 15405 CARNITINE (M+H)+ 196179 316838 51294 205947 1783973 143957 3293832 CARNOSINE (M+NA)+ 2989 2277 2051 3622 3124 4771 5536 443 8783 1575 5756 2930 CHOLESTEROL (M+H)+[-H2O] 51228 47805 153826 26785 28494 71270 18534 36230 146935 54627 76575 56663 89853 128522 CHOLINE PHOSPHATE (M+H)+ 63517 43978 42957 180322 47996 172679 10063 40892 42626 17159 61051 40498 39249 CITRIC ACID (M+NA)+ 356688 238150 348487 297421 230304 25446 199896 222872 504876 379562 305056 448561 529984 281310 CORTISOL 21-ACETIC ACID (M+NA)+ 211699 CREATINE (M+H)+ 411846 390652 240561 CREATININE (M+H)+ 113999 51099 390621 CYSTATHIONINE (M+H)+ 21789 14194 12696 25368 14470 27205 6728 19753 27815 12371 3418 20872 13518 15075 CYSTEIC ACID (M+H)+ 7213 10271 24978 5098 13840 15067 9076 12846 10809 12294 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 2617 1976 1562 3645 1702 1770 1314 1383 1968 1012 1438 DECANOYLCARNITINE (*) (M+H)+ 1662543 835213 3228070 1270712 2142644 989545 1945530 1845137 1061595 1468450 2645792 1647527 1327454 427544 DECENOYLCARNITINE (*) (M+H)+ 881936 376871 885629 482917 936819 380082 782040 557149 673210 475050 870488 932021 497150 196665 DEOXYURIDINE (M+NA)+ 4618 2458 2392 18074 2067 3900 2730 DEPHOSPHO-COA (M+H)+ 8792 16062 12964 14592 15949 19947 11522 8920 12382 12714 12454 13953 DESLORATADINE (M+H)+ 2349 93219 DESMOSTEROL (M+H)+[-H2O] 2295 6028 1667 2038 3095 10900 28460 16304 6360 12252 10269 12117 DODECENOYLCARNITINE (*) II M+ 70766 103175 141153 92230 90145 138898 266007 64329 74078 64998 681694 150236 140238 74502 DODECENOYLCARNITINE (*) M+ 66888 92202 253945 54698 69418 54389 57700 46422 72447 42195 130908 52608 76925 19749 EICOSADIENOYLCARNITINE (*) (M+H)+ 462417 352915 84060 116935 94933 81050 27933 EICOSANOYLCARNITINE (*) (M+H)+ 267602 266400 78823 60806 71331 26990 25530 EICOSENOYLCARNITINE (*) (M+H)+ 1202177 8345008 256551 46151 ELAIDIC ACID (M+H)+ 173420 113609 235361 189726 140265 113597 149688 154377 107797 158663 231227 126868 181561 108163 EPIBRASSINOLIDE [ISTD] (M+H)+ 3146915 3406004 3270674 3258668 3412951 3229875 3357472 3225379 3269548 3137029 3216304 3788002 3186679 3036784 EPIBRASSINOLIDE [ISTD] (M+NA)+ 2325597 2469090 2450254 2336604 2384248 1963685 2423548 2330511 2252505 2262212 2368356 2548372 2333922 2353743 GALACTURONIC ACID (M+NA)+[-H2O] 4582 10267 12449 21698 37887 19668 12448 10048 GLUCOSE (2M+NA)+ 7486 2694 40770 4327 6935 GLUCOSE (M+NA)+ 199533 72090 54510 186509 48138 380529 9893 45729 78262 8875 160377 86457 GLYCEROL MYRISTATE (M+NA)+ 9728 15033 23659 19131 23761 26719 23724 16349 15479 28822 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 19165 13617 51645 8745 19602 41879 11493 2368 13220 27182 22957 35614 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 254575 161246 529453 73945 199981 523724 117529 86574 364737 61643 33665 638545 523262 704490 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 139516 92538 306654 40258 105807 217159 61141 47147 207177 35467 21310 444678 335311 491764 GLYCOCHOLIC ACID (M+H)+[-H2O] 29315 19608 24943 16987 44939 62163 36146 31805 134235 54081 58870 GUANINE (M+H)+ 19980 28704 24088 15659 19037 12682 16575 19245 22182 57795 80064 23709 21157 HEXANOYLCARNITINE (*) M+ 265678 181949 371656 214216 280674 188906 376318 303546 183679 202220 469031 294559 299218 161269 HIPPURIC ACID (M+H)+ 398901 248536 107828 55799 638433 195978 534751 777449 4393474 328414 534169 522599 157381 HIPPURIC ACID (M+NA)+ 729870 472091 191598 1221961 982261 1445957 7172998 582297 978479 977818 283970 HOMOGENTISIC ACID (M+H)+ 246057 208649 451187 391435 137499 632938 528474 162815 545559 163664 245108 833996 433594 HOMOVANILLIC ACID (M+H)+ 95659 8991 1857 1718 2777 6853 HYPOXANTHINE (M+H)+ 151887 106785 298014 152309 395693 1125725 184234 133103 189530 202754 128508 240252 240290 299266 IBUPROFEN (M+NA)+ 26681 37586 62003 17658 632562 372955 276880 11691 25417 2229 INDOLE-3-ACETALDEHYDE (M+H)+ 64319 340544 9644 40066 94212 16267 101810 106457 10621 11280 66983 283114 194576 INDOLE-3-ACETIC ACID (M+H)+ 302078 424012 379552 241508 265721 801897 427590 428083 340017 INDOLE-3-ACETIC ACID (M+NA)+ 117229 261139 151115 377882 332887 192435 230857 659569 206841 364623 187219 237513 356092 294080 INOSINE (M+H)+ 60603 334 INOSINE (M+NA)+ 1177 3660 2928 550087 ISO-BUTYRYLCARNITINE (*) (M+H)+ 38167 324438 176986 277540 268145 238824 708181 296320 159171 99894 362998 299761 656028 185397 ISOLEUCINE (M+H)+ 33100000 69800000 38400000 38900000 71400000 37500000 52100000 36800000 45000000 56600000 36400000 43100000 37900000 35000000 ISOVALERYLCARNITINE (*) (M+H)+ 118742 1025867 360479 503975 1190670 438417 1048781 710980 401561 289171 2398470 1057900 356180 301030 KYNURENIC ACID (M+H)+ 39117 69548 91362 55712 143089 59895 44946 97725 80041 25834 59300 90563 100152 32964 KYNURENINE (M+H)+ 1154630 1465364 1170668 1005505 1204783 1103144 1287774 1477336 972379 993397 963940 1023696 1135962 1003856 KYNURENINE (M+NA)+ 39864 41322 30205 25524 31474 23911 41314 43594 29326 24610 8311 33825 29814 32096 L-HISTIDINE (M+H)+ 2905 2239 664 1288 2483 2277 580 1521 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 5087835 5059421 5176479 5053991 4757680 4812414 5049338 4999201 5481639 5007297 5183885 5868946 5188731 5124829 LAUROYLCARNITINE (M+H)+ 427945 553566 941995 606475 589656 408862 679315 477419 345861 506014 1163079 505839 599549 225150 LEUKOTRIENE B4 (M+H)+ 6192 2775 6280 2073 4676 5090 6232 2787 6005 5181 10516 6293 2949 LINOLEOYLCARNITINE (*) (M+H)+ 1535701 1000229 3582216 51200000 3343683 3734759 1052410 1812813 1977796 1481431 13957 LYSINE (M+H)+ 42563 51151 45494 47363 53433 96592 58179 32803 48850 44347 45245 44761 46680 40762 LYSINE (M+NA)+ 14163 17874 14621 17122 19442 29464 18230 10068 16017 10930 7775 13689 13387 11865 METHIONINE (M+H)+ 3177109 4559178 3982243 3150640 3483282 4600261 2590194 3052400 3278629 3069764 2172511 3752046 3162808 3198234 METHYL JASMONATE (M+NA)+ 26919 41288 40180 39576 36647 18784 46348 178902 284759 700867 491259 205627 MYRISTOYLCARNITINE (*) (M+H)+ 357055 417178 754781 1263197 1337415 1423981 1262215 563718 296198 506105 819178 464882 408276 171080 N-ACETYL-DL-SERINE (M+H)+[-H2O] 220607 179460 151200 209018 186043 220084 135453 172848 171089 100534 90852 197303 249638 147104 N-ACETYL-L-PHENYLALANINE (M+NA)+ 6424 3892 6049 7229 10428 4595 3475 8660 4617 4072 N-ACETYLGLYCINE (M+NA)+ 5182 2716 31359 8918 9511 4907 16511 28644 N-ACETYLNEURAMINIC ACID (M+H)+ 11825 11953 9165 7947 3933 2092 2679 9661 5476 9390 11281 6424 N-CYCLOHEXYLFORMAMIDE (M+H)+ 23193 31667 20633 22120 25323 27653 28680 39819 46011 40601 39374 59496 45547 46232 NICOTINAMIDE (M+H)+ 140259 159565 183117 112773 89482 92329 109160 124613 135817 55224 57229 142385 197365 OCTANOYLCARNITINE (*) (M+H)+ 987040 439983 1698680 614808 1095278 569844 1130056 1023960 559176 713662 1336503 1004519 695519 255357 OCTENOYLCARNITINE (*) M+ 634437 657411 1126170 1963364 2309041 1058566 1131829 647604 1901816 884706 1199432 1903940 499480 450316 OLEIC ACID (M+H)+ 48473 44009 48014 42174 40566 55652 40033 27096 35736 49230 55124 31266 47284 46192 OLEIC ACID (M+NA)+ 44565 64973 71358 51193 40953 36400 54089 42898 48483 60454 37590 68085 101232 OLEOYL-GLYCEROL (M+NA)+ 487816 226437 465042 1544524 422137 331112 159953 239920 250323 310443 125496 220246 388271 270383 OLEOYLCARNITINE (*) (M+H)+ 7028846 13300000 9111331 4530893 7763966 4612190 4571346 1114499 OMEPRAZOLE (M+H)+ 1412982 27836 ORNITHINE (M+H)+ 18427 17635 11559 7028 18262 35745 10000 9592 10708 7938 7796 18575 13678 10558 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 13655 867805 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 11309 514576 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 34427 924801 PALMITOLEYLCARNITINE (*) M+ 452201 364417 554294 547299 568632 603122 493289 745919 409759 382475 1253130 576555 909571 312140 PALMITOYLCARNITINE (M+H)+ 3528268 7925009 4577804 4370644 2789801 2195824 1016043 PANTOTHENIC ACID (M+H)+ 256146 214763 94201 329219 182267 121840 277534 65136 56707 143056 265358 390612 278744 91566 PANTOTHENIC ACID (M+NA)+ 76907 49772 43354 250019 68973 92864 64098 45819 50461 102887 197917 223810 235023 88968 PIMELIC ACID (M+NA)+ 6914 23794 13218 54884 10144 7038 6156 16007 PIPECOLIC ACID (M+H)+ 567104 514417 946385 424354 674689 596189 573299 649664 352239 1067813 579838 611618 626838 636598 PROPIONYLCARNITINE (*) (M+H)+ 250215 517328 264735 424494 691101 225834 924324 613613 254165 169563 632461 330785 306522 302841 RAFFINOSE (M+NA)+ 16857 9896 10992 6811 6171 1396 5601 10012 12040 5709 5510 9962 RIBOFLAVIN (M+H)+ 42971 6286 8595 12133 8194 17817 5962 15731 13539 10508 15115 8851 SALICYLURIC ACID (M+H)+ 79263 4774 43188 69442 SALICYLURIC ACID (M+NA)+ 8023 58906 4996 23841 47779 5118 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 109594 68180 113812 109546 126318 119595 7562 228902 96100 261386 66231 29013 324873 SPERMIDINE (M+H)+ 49504 59269 59526 42942 32163 115637 18201 37052 58014 33615 17100 22717 43281 110876 SPERMINE (M+H)+ 27153 32750 30153 15843 14564 24299 12931 17488 30365 16589 2444 10018 17134 34892 SPHINGANINE (M+H)+ 125810 93977 173696 10700000 259489 189078 284643 79068 89625 104629 39847 SPHINGOSINE (M+H)+ 477655 1971415 169495 156906 274691 83633 STEAROYLCARNITINE (*) (M+H)+ 3166131 3890631 2129298 646085 354029 SUBERIC ACID (M+NA)+ 40375 35812 53293 39106 38106 232618 59896 42487 73990 38223 53943 37236 33515 67314 SULFADIMETHOXINE (M+H)+ 521064 307584 317069 209478 142768 110569 60271 127769 1708878 1410863 1548636 1269888 1324341 1119513 SULFADIMETHOXINE (M+NA)+ 300749 178541 187537 124528 82500 83261 11587 86512 722574 645507 644198 622776 631748 546193 TAUROLITHOCHOLIC ACID (M+H)+ 23275 115835 79865 75836 317670 614912 84531 65176 123928 158990 157351 58454 23837 TETRADECADIENOYLCARNITINE (*) M+ 391478 462156 700962 362456 422589 218460 363024 195805 251599 133763 597321 264740 464777 77461 TETRADECENOYLCARNITINE (*) M+ 803001 895616 1536314 966981 771694 478418 707945 755156 423251 466098 2002636 846619 1371472 264684 THEOBROMINE (M+H)+ 1782041 388997 554179 311392 66378 51781 1302610 2263646 981972 1950544 968852 1761297 1659873 3264305 THEOPHYLLINE (M+H)+ 367723 712123 263487 34981 225270 328518 495305 620170 1011059 470865 367487 942666 570086 THEOPHYLLINE (M+NA)+ 122932 47020 101536 40718 18081 31226 101905 151984 154021 272177 116599 123515 259897 191883 TRYPTOPHAN (M+H)+ 19500000 29900000 23100000 23700000 30200000 29100000 23500000 25900000 19700000 23200000 20600000 25000000 21200000 24500000 TRYPTOPHAN (M+NA)+ 608678 747396 656222 667091 728320 746648 552868 748280 562985 755235 519969 756025 732461 851643 TYROSINE (M+H)+ 7848006 15300000 10100000 6793791 14300000 13400000 6676474 11200000 12900000 10300000 2606600 11000000 8470915 9958013 TYROSINE (M+NA)+ 176761 161832 338647 93006 137478 369340 131235 200897 282337 118732 108487 229454 URIC ACID (M+H)+ 2555629 2463979 2909978 3839136 2954980 2954090 2629429 2724789 2201797 2272791 2322806 2167515 2203905 2193046 URIDINE (M+H)+ 10032 19369 1957 32612 14817 25613 38605 23889 18808 21748 9483 12352 34821 37196 URIDINE (M+NA)+ 34648 84362 91638 79607 42298 137353 36416 47799 62091 68646 20881 30124 75973 50687 VALINE (M+H)+ 5944550 8209327 7430448 7192017 7994241 8802821 4227144 8998798 9082610 6232408 5254821 8234849 8377855 7149842 VALINE (M+NA)+ 41229 57422 60926 51359 48178 226337 17949 47686 46040 26913 9105 37153 46057 38834 XANTHOSINE (M+H)+ 2528 4604 3684 1851 ZEATIN [ISTD] (M+H)+ 2014024 2021465 2002556 1959655 2036142 2012530 1998307 2041717 2011879 2037226 1938437 1988262 1967072 2024307 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-CARBOXYLIC ACID (M+H)+ 101.047 0.958 535 1-METHYLADENOSINE (M+H)+ 281.113 3.022 27476 1-METHYLXANTHINE (M+H)+ 166.048 2.481 80220 16:0 LYSO PC (M+H)+ 495.334 22.266 460602 16:0 LYSO PC (M+NA)+ 495.334 22.301 460602 16:0-18:0 PC (M+H)+ 761.595 25.533 18631368 18:0 LYSO-PE (M+H)+ 481.318 22.66 9547068 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 118.063 3.418 853180 24:0 SM (D18:1/24:0) (M+NA)+ 814.693 27.813 44260127 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.345 22.793 65094 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ 182.058 3.836 440177 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.037 4.845 101 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 359.268 16.101 71464535 3-METHOXYTYROSINE (M+H)+ 211.085 1.983 9307 3-METHYLXANTHINE (M+H)+ 166.052 2.477 70639 4-ACETAMINOPHEN SULFATE (M+H)+ 231.02 2.368 83939 4-HYDROXYPHENYLACETIC ACID (M+H)+ 152.045 4.692 127 5'-METHYLTHIOADENOSINE (M+H)+ 297.09 4.483 439176 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.064 3.101 1983 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 151.064 3.011 1983 ACETYLCARNITINE (M+H)+ 203.115 0.902 18230 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.062 0.921 6083 ADIPIC ACID (M+H)+ 146.055 3.576 196 ADIPIC ACID (M+NA)+ 146.057 3.475 196 ALPHA-LINOLENIC ACID (M+NA)+ 278.223 22.851 5280934 ALPHA-TOCOPHEROL (M+H)+ 430.381 24.582 14985 ASPARAGINE (M+H)+ 132.052 0.647 6267 BILIVERDIN (M+H)+ 582.25 18.493 5280353 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.278 23.105 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.278 23.107 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.147 2.867 213144 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 643.498 23.258 46891735 CAFFEINE (M+H)+ 194.082 5.953 2519 CAFFEINE (M+NA)+ 194.082 5.95 2519 CALCIDIOL (M+H)+[-H2O] 400.331 22.591 5283731 CARNITINE (M+H)+ 161.104 0.616 10917 CARNOSINE (M+NA)+ 226.105 0.649 439224 CHOLESTEROL (M+H)+[-H2O] 386.356 24.615 5997 CHOLINE PHOSPHATE (M+H)+ 183.065 0.623 1014 CITRIC ACID (M+NA)+ 192.027 1.023 311 CORTISOL 21-ACETIC ACID (M+NA)+ 404.221 15.586 5744 CREATINE (M+H)+ 131.069 0.679 586 CREATININE (M+H)+ 113.058 0.675 588 CYSTATHIONINE (M+H)+ 222.066 0.634 439258 CYSTEIC ACID (M+H)+ 187.017 0.639 72886 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 488.106 0.665 13804 DECANOYLCARNITINE (*) (M+H)+ 315.242 15.191 11953821 DECENOYLCARNITINE (*) (M+H)+ 313.226 13.843 57357170 DEOXYURIDINE (M+NA)+ 228.073 1.675 13712 DEPHOSPHO-COA (M+H)+ 687.162 3.584 444485 DESLORATADINE (M+H)+ 310.125 10.005 124087 DESMOSTEROL (M+H)+[-H2O] 384.34 24.238 439577 DODECENOYLCARNITINE (*) II M+ 342.264 16.733 53481671 DODECENOYLCARNITINE (*) M+ 342.265 16.438 53481671 EICOSADIENOYLCARNITINE (*) (M+H)+ 451.363 21.579 71464509 EICOSANOYLCARNITINE (*) (M+H)+ 455.396 22.043 53477833 EICOSENOYLCARNITINE (*) (M+H)+ 453.379 21.821 71464507 ELAIDIC ACID (M+H)+ 282.256 22.94 637517 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.346 19.979 115196 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.346 19.978 115196 GALACTURONIC ACID (M+NA)+[-H2O] 194.043 0.736 84740 GLUCOSE (2M+NA)+ 180.062 0.647 5793 GLUCOSE (M+NA)+ 180.063 0.749 5793 GLYCEROL MYRISTATE (M+NA)+ 302.244 22.192 79050 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 449.312 20.461 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 449.315 20.46 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 449.315 20.46 9548796 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.309 18.817 10140 GUANINE (M+H)+ 151.048 0.844 764 HEXANOYLCARNITINE (*) M+ 260.187 6.949 3246939 HIPPURIC ACID (M+H)+ 179.059 4.842 464 HIPPURIC ACID (M+NA)+ 179.059 4.843 464 HOMOGENTISIC ACID (M+H)+ 168.04 2.085 780 HOMOVANILLIC ACID (M+H)+ 182.058 5.778 1738 HYPOXANTHINE (M+H)+ 136.039 1.077 790 IBUPROFEN (M+NA)+ 206.131 18.991 114864 INDOLE-3-ACETALDEHYDE (M+H)+ 159.069 1.717 800 INDOLE-3-ACETIC ACID (M+H)+ 175.064 8.505 802 INDOLE-3-ACETIC ACID (M+NA)+ 175.064 8.504 802 INOSINE (M+H)+ 268.083 1.82 6021 INOSINE (M+NA)+ 268.082 1.833 6021 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.147 2.775 168379 ISOLEUCINE (M+H)+ 131.095 1.496 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.163 4.511 169235 KYNURENIC ACID (M+H)+ 189.043 5 3845 KYNURENINE (M+H)+ 208.085 2.163 161166 KYNURENINE (M+NA)+ 208.084 2.161 161166 L-HISTIDINE (M+H)+ 155.069 0.528 6274 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.085 3.576 16217285 LAUROYLCARNITINE (M+H)+ 343.273 17.79 168381 LEUKOTRIENE B4 (M+H)+ 336.227 20.804 5280492 LINOLEOYLCARNITINE (*) (M+H)+ 423.336 20.84 6450015 LYSINE (M+H)+ 146.106 0.51 5962 LYSINE (M+NA)+ 146.105 0.544 5962 METHIONINE (M+H)+ 149.051 0.961 6137 METHYL JASMONATE (M+NA)+ 224.141 16.089 5281929 MYRISTOYLCARNITINE (*) (M+H)+ 371.304 19.738 3413344 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.052 0.896 65249 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.091 7.786 74839 N-ACETYLGLYCINE (M+NA)+ 117.042 0.911 1097 N-ACETYLNEURAMINIC ACID (M+H)+ 309.109 0.705 444885 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.099 7.985 13017 NICOTINAMIDE (M+H)+ 122.047 1.081 936 OCTANOYLCARNITINE (*) (M+H)+ 287.211 11.598 123701 OCTENOYLCARNITINE (*) M+ 286.203 9.472 71464472 OLEIC ACID (M+H)+ 282.255 22.537 445639 OLEIC ACID (M+NA)+ 282.256 22.536 445639 OLEOYL-GLYCEROL (M+NA)+ 356.293 22.727 5319879 OLEOYLCARNITINE (*) (M+H)+ 425.352 21.389 6441392 OMEPRAZOLE (M+H)+ 345.116 11.26 4594 ORNITHINE (M+H)+ 132.09 0.513 6262 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 327.093 2.258 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 327.096 2.255 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 327.096 2.257 83944 PALMITOLEYLCARNITINE (*) M+ 398.327 20.314 71464547 PALMITOYLCARNITINE (M+H)+ 399.335 21.174 11953816 PANTOTHENIC ACID (M+H)+ 219.111 3.27 6613 PANTOTHENIC ACID (M+NA)+ 219.111 3.264 6613 PIMELIC ACID (M+NA)+ 160.076 5.716 385 PIPECOLIC ACID (M+H)+ 129.077 0.92 849 PROPIONYLCARNITINE (*) (M+H)+ 217.131 1.598 107738 RAFFINOSE (M+NA)+ 504.16 0.66 439242 RIBOFLAVIN (M+H)+ 376.141 7.687 493570 SALICYLURIC ACID (M+H)+ 195.057 6.29 10253 SALICYLURIC ACID (M+NA)+ 195.054 6.29 10253 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.101 0.67 439285 SPERMIDINE (M+H)+ 145.158 0.518 1102 SPERMINE (M+H)+ 202.216 0.519 1103 SPHINGANINE (M+H)+ 301.297 20.7 644260 SPHINGOSINE (M+H)+ 299.283 20.268 5280335 STEAROYLCARNITINE (*) (M+H)+ 427.367 21.735 52922056 SUBERIC ACID (M+NA)+ 174.091 8.347 10457 SULFADIMETHOXINE (M+H)+ 310.075 9.413 5323 SULFADIMETHOXINE (M+NA)+ 310.075 9.412 5323 TAUROLITHOCHOLIC ACID (M+H)+ 483.312 21.745 439763 TETRADECADIENOYLCARNITINE (*) M+ 368.281 17.712 53481681 TETRADECENOYLCARNITINE (*) M+ 370.297 18.822 22833575 THEOBROMINE (M+H)+ 180.065 3.482 5429 THEOPHYLLINE (M+H)+ 180.065 4.416 2153 THEOPHYLLINE (M+NA)+ 180.065 4.452 2153 TRYPTOPHAN (M+H)+ 204.09 3.575 6305 TRYPTOPHAN (M+NA)+ 204.089 3.568 6305 TYROSINE (M+H)+ 181.074 1.297 6057 TYROSINE (M+NA)+ 181.071 1.301 6057 URIC ACID (M+H)+ 168.028 0.996 1175 URIDINE (M+H)+ 244.069 1.353 6029 URIDINE (M+NA)+ 244.07 1.357 6029 VALINE (M+H)+ 117.079 0.864 6287 VALINE (M+NA)+ 117.078 0.861 6287 XANTHOSINE (M+H)+ 284.074 2.312 64959 ZEATIN [ISTD] (M+H)+ 219.113 3.87 449093 METABOLITES_END #END