#METABOLOMICS WORKBENCH araskind_20170619_134414 DATATRACK_ID:1027 STUDY_ID:ST000724 ANALYSIS_ID:AN001134 PROJECT_ID:PR000521 VERSION 1 CREATED_ON July 2, 2017, 9:59 pm #PROJECT PR:PROJECT_TITLE Age related changes in metabolomics in red squirrels PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Pilot analyses for age-related changes in physiology in wild North American red PR:PROJECT_SUMMARY squirrels PR:INSTITUTE University of Michigan PR:DEPARTMENT Psychology PR:LABORATORY Dantzer Lab PR:LAST_NAME Dantzer PR:FIRST_NAME Ben PR:ADDRESS Ann Arbor, MI PR:EMAIL dantzer@umich.edu PR:PHONE 734-615-2352 #STUDY ST:STUDY_TITLE Red squirrels age related changes ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Metabolomics has recently been used to document age-related changes in key ST:STUDY_SUMMARY metabolic pathways in laboratory animals and as a biomarker to predict age. We ST:STUDY_SUMMARY study the ecology, evolution, behavior, and physiology of wild North American ST:STUDY_SUMMARY red squirrels where we are able to follow individual squirrels across their ST:STUDY_SUMMARY lifetime from birth until death. We are beginning to document aging in this ST:STUDY_SUMMARY natural population and are interested in understanding whether there is a ST:STUDY_SUMMARY signature of aging using metabolomics. We collected plasma samples from the ST:STUDY_SUMMARY oldest female and male squirrels in our study population and also from an ST:STUDY_SUMMARY equivalent number of younger squirrels. We will use an untargeted approach to ST:STUDY_SUMMARY provide an assessment of what metabolites differ among very old and young ST:STUDY_SUMMARY squirrels. The aim of these analyses is to allow us to identify if the same ST:STUDY_SUMMARY metabolites that have been identified as biomarkers of advanced age from ST:STUDY_SUMMARY laboratory mice are also biomarkers of advanced age in red squirrels. After we ST:STUDY_SUMMARY complete these untargeted analyses, we aim to develop a metabolomics panel for ST:STUDY_SUMMARY this species so that we can use a more targeted approach to assess how the ST:STUDY_SUMMARY metabolic profiles of specific pathways (glucose/fatty acid metabolism, redox ST:STUDY_SUMMARY homeostasis) change with age in offspring exposed to increased perinatal stress ST:STUDY_SUMMARY in our study species. 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 6 ST:TOTAL_SUBJECTS 33 ST:STUDY_COMMENTS Metabolomics has recently been used to document age-related changes in key ST:STUDY_COMMENTS metabolic pathways in laboratory animals and as a biomarker to predict age. We ST:STUDY_COMMENTS study the ecology, evolution, behavior, and physiology of wild North American ST:STUDY_COMMENTS red squirrels where we are able to follow individual squirrels across their ST:STUDY_COMMENTS lifetime from birth until death. We are beginning to document aging in this ST:STUDY_COMMENTS natural population and are interested in understanding whether there is a ST:STUDY_COMMENTS signature of aging using metabolomics. #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Tamiasciurus hudsonicus SU:TAXONOMY_ID 10009 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0016383 S00026234 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016384 S00026235 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016385 S00026236 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016386 S00026237 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016387 S00026238 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016388 S00026239 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016389 S00026240 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016390 S00026241 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016391 S00026242 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016392 S00026243 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016393 S00026244 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016394 S00026245 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016395 S00026246 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016396 S00026247 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016397 S00026248 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016398 S00026249 Age Category:Old | Sex of individual:Young Study Site=Female SUBJECT_SAMPLE_FACTORS SU0016399 S00026250 Age Category:Young | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016400 S00026251 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016401 S00026252 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016402 S00026253 Age Category:Unknown | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016403 S00026254 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016404 S00026255 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016405 S00026256 Age Category:Young | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016406 S00026257 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016407 S00026258 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016408 S00026259 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016409 S00026260 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016410 S00026261 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016411 S00026262 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016412 S00026263 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016413 S00026264 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016414 S00026265 Age Category:Old | Sex of individual:Male Study Site=Kluane, Yukon SUBJECT_SAMPLE_FACTORS SU0016415 S00026266 Age Category:Old | Sex of individual:Female Study Site=Kluane, Yukon #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 S00026234 S00026235 S00026236 S00026237 S00026238 S00026239 S00026240 S00026241 S00026242 S00026243 S00026244 S00026245 S00026246 S00026247 S00026248 S00026249 S00026250 S00026251 S00026252 S00026253 S00026254 S00026255 S00026256 S00026257 S00026258 S00026259 S00026260 S00026261 S00026262 S00026263 S00026264 S00026265 S00026266 Factors Age Category:Old | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Male Age Category:Old | Sex of individual:Young Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Unknown | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Female 16:0 LYSO PC (M+CL)- 554107 550564 529722 556871 551915 562284 548151 588324 624345 538089 515220 626712 590136 564134 569671 550570 538058 377050 618760 547270 581527 608528 581897 590993 500612 586716 546124 546864 525118 476016 561846 518080 459943 16:0-18:0 PC (M+CL)- 18682 13791 25899 20670 19852 31523 22150 27951 27906 34527 36570 23309 23085 21240 25869 33883 11763 29742 31760 15793 23765 30657 22896 20049 27963 21324 32041 26169 20295 30742 46129 17ALPHA-HYDROXYPROGESTERONE (M+CL)- 1495 4190 3044 17ALPHA-HYDROXYPROGESTERONE (M+CL)-[-H2O] 11324 9757 7173 5844 7822 5214 18:0 LYSO-PE (M-H)- 167312 288006 141576 191249 384384 346666 192268 198259 170785 129540 177288 128438 118602 114482 145416 86866 151278 88840 152234 177535 127813 193193 110042 125819 108308 153324 195781 154914 305085 489149 91684 208283 66733 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (M-H)- 2087 3672 2'-DEOXYINOSINE (M+CL)- 3824 2'-DEOXYINOSINE (M-H)- 14062 28925 24454 30775 24122 35895 14516 19366 10827 17475 8178 14322 17573 24773 10749 4581 6539 4328 4143 27854 12743 19453 16251 6019 6751 17151 5643 2-DEOXY-D-GLUCOSE (M+CL)- 29331 31037 20339 18264 18031 15736 74056 183610 122597 77558 64076 81490 59295 61569 84675 30311 49648 15650 39822 52753 11728 53260 35685 12667 11163 27616 51484 35999 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 267037 648916 329715 1745707 334412 326100 242476 1080798 460153 279929 631593 471675 943674 497305 256331 629008 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)- 33073 23193 35399 35322 20444 25809 30130 15757 27581 2953 17575 2-HYDROXYBUTYRIC ACID (M-H)- 6403 2-METHYLMALEIC ACID #2 (M-H)- 4503 9684 41507 7894 9534 27997 3935 2-OXOADIPIC ACID (M-H)- 34020 21896 172274 208563 20:0 LYSO PC (M+CL)- 18244 34623 17266 23835 26756 52480 40513 10921 12874 14042 21523 32201 11047 15041 12194 10949 6299 8560 10626 5465 8350 24:0 SM (D18:1/24:0) (M+CL)- 48841 11827 9746 6916 35352 39275 90896 87681 96362 79478 50726 68629 62429 40246 36521 3234 69380 57402 64193 96836 125171 74628 104148 51415 80659 57000 79967 84570 71140 61790 82831 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- 14131 22010 12823 16974 35282 16320 4719 6439 1704 6529 5488 6556 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 463378 743897 771614 202090 783607 572953 265116 287063 469153 160898 187302 236968 237211 335795 183703 209802 130868 511670 537419 289806 206721 144432 185188 334713 112406 3-DEHYDROSHIKIMIC ACID (M-H)- 18046 14240 1443 2346 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 72561 82259 78336 178457 86529 114373 72731 151976 283587 179116 353580 425553 246100 186596 165926 112976 478863 134481 113680 373255 120505 322931 488678 1254021 220643 143552 206694 156883 52572 711946 3-HYDROXYBENZOIC ACID (M-H)- 27795 3-HYDROXYKYNURENINE (M-H)- 5848 20426 4657 3-HYDROXYPHENYLACETIC ACID (M-H)- 6074 3-HYDROXYPYRUVIC ACID (M-H)- 7866 3819 4386 4483 1554 3-METHOXYTYROSINE (M-H)- 3998 11819 25479 2683 1667 9543 11396 17550 2851 3509 1312 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 2532127 3689927 3107152 3716097 4023981 3235171 4041580 3286264 1435600 1992615 2407872 2362051 1367711 896223 1927726 869256 2197232 1769134 2630435 1814814 1786892 1347770 2060631 2681093 2685457 1887978 1785662 996082 1221623 1714938 2190424 1931015 3-NITRO-L-TYROSINE (M-H)- 5576 3-OXALOMALIC ACID (M-H)-[-H2O] 13077 14448 18494 7940 8444 1375 5521 3-PHOSPHOGLYCERIC ACID (M-H)- 44604 67070 1119812 41080 44041 1846332 50754 1293973 35260 45756 35056 42508 39713 43322 42508 143788 30157 12078 919559 46575 45919 43733 30157 41921 760390 32432 44604 33987 28630 27610 117166 33413 27282 3-SULFINO-L-ALANINE (M-H)- 8349 3073 2500 3-UREIDOPROPIONIC ACID (M-H)- 9947 8686 5532 25765 23121 67635 14662 22306 8884 8035 9458 10045 14219 4-HYDROXYBENZOIC ACID (M-H)- 22842 6434 9054 14431 31522 17422 15144 22260 16544 23996 31207 12422 10853 11445 34115 13112 12395 6349 35937 35436 12699 7669 9782 4525 17375 4-HYDROXYPHENYLACETIC ACID (M-H)- 24140 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 3324282 4416485 3459511 4854598 4739594 3142288 5095925 3739344 1788272 3029342 3572659 3375463 1549340 1462049 4284804 1088307 2993037 55803 2884284 3017032 3005202 2577814 1888955 3017827 4327473 4684093 2748659 2663105 1155485 1429801 2614754 2845456 3397087 4-NITROPHENYL PHOSPHATE (M-H)- 4493 18465 1508 3820 16580 1291 4-PYRIDOXIC ACID (M-H)- 37918 7136 23320 9150 6063 6105 5'-METHYLTHIOADENOSINE (M+CL)- 3439 1383 2431 4058 3857 3452 2156 4847 6092 5039 2778 6424 2698 4427 3048 7506 3949 4074 3215 7135 5314 6025 4577 10106 17894 5-AMINOPENTANOIC ACID (M-H)- 4473 13425 3223 12021 4436 18130 15766 36918 37495 11279 34417 30558 22387 29192 20201 24891 42084 14924 35648 41161 4328 10158 22462 28510 35338 16941 36898 18581 18625 5-HYDROXYINDOLEACETIC ACID (M-H)- 56738 115464 72743 115236 95534 140625 102165 74347 35517 49362 84736 94471 28268 20480 42655 25237 43685 53154 56289 38663 46284 42803 66721 121153 59240 29798 58763 21326 25484 83981 41989 56747 5-HYDROXYTRYPTOPHAN (M-H)- 22968 17342 27025 22571 19102 20471 32648 22270 17359 13234 17161 17169 28061 13033 60985 13247 24944 16386 20916 45650 20756 44680 24107 18891 63249 5-OXOPROLINE (M-H)- 446715 441652 544363 787619 413684 697558 545682 406389 473904 470461 776709 348843 468425 471669 1009773 116180 731924 643676 381176 488289 617847 751967 1332496 465446 616165 547772 408898 337386 416302 807218 573412 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 49902 3505 3895 3091 5208 4889 34005 36673 3137 20131 ADENOSINE 5'-PHOSPHOSULFATE (M-H)- 1416 1131 ADIPIC ACID (M-H)- 224304 161875 175358 190685 132280 249758 288595 469002 723709 346946 348455 441408 694983 427882 849183 912559 623799 66878 933421 1707253 2315277 2247282 388011 1247477 2176676 2183143 1757252 1526899 1017839 1122325 552311 446198 2008589 ADP-RIBOSE (M-H)- 1291 1592 ALLANTOIN (M-H)- 13380 13951 29519 123116 54896 169124 19786 145901 39302 63894 43049 125103 33836 240050 58697 37938 35520 43222 ALLOPREGNANOLONE (M+CL)- 11209 6167 8831 4352 6056 3519 3955 5862 4249 6209 6200 5043 9106 ALLOPREGNANOLONE (M+CL)-[-H2O] 7434 ALPHA-KETO-GLUTARIC ACID (M-H)- 335099 486880 462500 395607 683808 331386 325886 298965 297792 234437 100864 273753 212266 374730 7442 181407 534907 377679 612706 157642 332030 364492 284554 429715 151258 150011 88965 ARACHIDIC ACID (M-H)- 126241 88810 88668 224007 169845 45507 219550 153795 45784 106358 229074 25226 22484 78996 88773 119736 128268 53506 57142 75237 92133 64205 53419 71084 87334 105825 130960 91384 55093 57974 77843 212635 31678 ARACHIDONIC ACID (M-H)- 3653759 4597777 1905368 2494889 3133718 2571500 2345639 1419994 1137841 809587 1513377 806074 751915 814682 1088140 1860906 1323040 139451 1036398 1407524 795632 1123668 798204 1271148 1872128 816154 1663392 1073368 1218981 1408065 876494 2670617 405371 ASPARTIC ACID (M-H)- 3886 AZELAIC ACID (M-H)- 13064 18538 8224 13426 12022 BEHENIC ACID (M-H)- 91416 187148 104514 348331 327822 27069 502280 348845 36623 312516 608796 17641 16629 146943 44951 85105 163634 48730 27721 125971 227668 70207 23979 34121 154722 162097 187976 122270 47860 60289 144681 646619 54097 BENZOIC ACID #2 (M-H)- 4103 BENZOIC ACID (M-H)- 16563 9887 15929 44424 45672 13750 32931 14935 26490 66540 40138 7560 20511 10572 28167 8060 11053 49685 29481 13916 18015 79377 15850 31799 28516 19990 25292 35384 25917 135669 BIOTIN (M-H)- 3586 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)- 4518 2249 5121 6612 7295 2314 9875 4348 CAPRYLIC ACID (M-H)- 9805 8654 2652 CHOLIC ACID (M-H)- 6045 3885 6841 4993 3053 3997 10713 4159 4418 4135 7118 3270 6223 CIS-11-EICOSENOIC ACID (M-H)- 376027 356459 248679 419981 496296 110967 459255 209985 140543 87893 368359 90668 41236 115026 162929 195281 306644 41477 108802 113521 98683 103856 275616 262070 151114 195172 219846 219080 99009 115626 94338 375249 120762 CIS-ACONITIC ACID (M-H)- 17676 54168 22381 6411 17980 CITRAMALIC ACID (M-H)- 16917 92771 76977 22449 24242 153433 55893 46347 47150 41855 5315 218397 CITRIC ACID (M-H)- 4208384 2836210 4483788 5065725 5850009 9388495 4852057 4883214 268974 92517 1000649 280333 700945 84563 319183 571520 748810 82208 459484 1091900 204925 1310598 170070 246364 104330 570071 359465 566504 80703 185322 6354 621776 350074 CITRULLINE (M-H)- 22462 25782 71146 17900 33947 7878 29676 31592 25066 22326 10644 101425 12544 68899 12362 25735 10178 27313 15466 CORTISOL 21-ACETIC ACID (M+CL)- 16996 CREATINE (M-H)- 31288 4950 46380 36323 17852 16270 18395 33555 17951 7597 CYSTATHIONINE (M-H)- 1846 2040 CYSTEIC ACID (M-H)- 2038 2903 3622 CYTIDINE 5'-DIPHOSPHOCHOLINE (M-H)- 5508 2781 D-GLUCOSAMINE (M+CL)- 35824 50107 34022 39178 43868 39860 29998 29545 34701 35565 37456 29277 27055 20030 29324 28918 36912 19582 20273 10734 12728 24456 12680 17008 D-GLUCOSAMINE 6-SULFATE (M-H)- 15172 D-GLUCOSE 6-PHOSPHATE (M-H)- 1368 1328 1875 1716 3984 D-MANNOSAMINE (M-H)-[-H2O] 12200000 11300000 11000000 6042451 4493453 7838030 4017418 5897168 6130370 5236926 4041713 5987693 2762615 623053 5099777 4007885 7649277 392939 5761372 3442443 1367360 5037999 1620448 2186916 3945928 2639957 3606845 4874946 4411333 4244728 1195922 3701634 3916813 DEHYDROASCORBIC ACID (M+CL)- 4185 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 2463 2262 DEOXYADENOSINE (M+CL)- 1099 3526 5649 DEOXYCHOLIC ACID (2M-H)- 23141 7515 6869 3865 9422 24984 2474 2609 2573 50903 5255 2392 8573 2566 DEOXYCHOLIC ACID (M+CL)- 94119 58419 46099 40133 60876 15783 17238 88476 9587 17061 4038 30238 30559 31529 5155 9499 9261 139319 9247 17014 42559 30063 17109 57712 14282 31644 19877 21917 5362 24861 DEOXYCHOLIC ACID (M-H)- 401360 227055 219707 152131 261072 43554 22697 434808 39022 69207 11359 153696 134544 142425 20008 13570 15794 19206 652636 34640 55095 184564 101759 31340 259461 62027 136075 76488 86178 106751 19478 DEOXYURIDINE (M+CL)- 129062 282336 223135 322364 488552 257091 283969 195342 118005 184462 211008 120401 203845 89517 212118 64908 231285 147726 211347 168247 153391 114450 237006 236407 204514 173104 208768 100150 122403 245306 309242 133117 DEOXYURIDINE (M-H)- 28003 38467 37123 34813 36632 34430 19606 26302 18508 18851 22792 18043 25042 10128 15690 11992 31514 16052 6944 18619 12567 28572 14773 18507 20433 26127 DEPHOSPHO-COA (M-H)- 2481 DGDP (M-H)- 2216 DIHYDROXYFUMARIC ACID (M-H)- 1422 DOCOSAHEXAENOIC ACID (M-H)- 1457002 995738 511656 559362 1177869 581427 1009985 310463 283951 181787 436409 165449 166919 137118 253603 669915 310116 34459 215946 326767 150220 558096 543635 357357 198459 241230 642332 529053 154359 178745 191397 616530 43135 DUMP (M-H)- 41446 2672 9632 26379 33117 16805 37022 22916 13941 52887 44546 7886 19892 15790 45981 4259 29176 17445 9158 6483 5282 3483 EPIBRASSINOLIDE [ISTD] (M+CL)- 942600 868544 914031 868939 895135 946321 952276 672105 802806 870797 851377 875856 444739 469633 934393 895835 819431 926666 921647 855846 897051 890506 931980 872603 874640 876473 885377 906242 895781 866967 909362 858668 864883 ERUCIC ACID (M-H)- 24478 22284 20985 45075 70476 7070 51362 25189 22779 24976 52455 10321 7574 14254 21394 70158 48399 7812 17239 27577 19631 19560 23909 29506 21491 31150 28816 30399 20538 20267 13676 70419 11054 ETHYLMALONIC ACID (M-H)- 23540 13880 10112 25845 81062 18661 30818 22197 75166 16823 93508 62494 42165 52712 29605 68278 20329 95570 71818 85999 33965 49208 12109 88449 FERULATE #2 (M-H)- 4237 2127 2894 FLAVIN ADENINE DINUCLEOTIDE (M-H)- 31218 34458 39798 29249 44292 30598 24401 24136 6362 3899 6390 17979 FUMARIC ACID (M-H)- 28642 76210 60109 71563 60044 55882 46000 61000 43969 75550 64724 131583 52892 45325 52391 27298 33382 73355 45539 50093 51683 42921 55871 133109 103714 41831 77207 28608 30343 115810 17080 93973 GAMMA-L-GLUTAMYL-L-CYSTEINE (M-H)- 3827 5223 GERANYLGERANYL DIPHOSPHATE (M-H)- 18501 17661 11039 17327 21281 15297 10974 11243 14160 8674 6525 9018 13078 16175 9335 13103 15291 11828 13955 GLUCARIC ACID (M-H)- 41413 39183 12056 11231 8215 13567 54975 16584 16162 12006 11111 10486 14313 14308 28921 12893 10212 46936 13092 11297 12663 16921 42557 11158 17519 10620 8186 11177 29520 27713 15570 54240 17050 GLUCONIC ACID (M-H)- 2397 4547 1690 2862 7787 12905 17485 16099 1889 90624 17992 1744 11740 3919 10656 GLUCOSE (M+CL)- 224342 201630 868865 248675 173526 1715492 48956 701654 390265 3401100 1518439 6465399 2078622 4239469 3455245 1891535 3874911 41729 1687415 3278215 108921 9941454 33164 85237 25629 9427272 135610 1423226 2071067 1882769 1629167 GLUCURONIC ACID (M-H)- 3013 3462 7893 2581 1774 12430 10558 4065 9056 GLUTAMIC ACID (M-H)- 66603 GLUTAMINE (M-H)- 31416 24868 46715 24481 31842 18756 18514 10309 77622 29792 49816 17273 19198 9675 13935 39592 24347 39852 25005 26919 192303 18091 37772 20669 22584 24079 37201 14581 GLUTARIC ACID (M-H)- 7274 17698 15612 16109 13315 21060 12489 35011 20346 30135 41880 45172 22524 23181 55460 22473 41281 40388 51777 39354 53368 10840 64009 42216 201100 88193 32630 46010 63126 95635 12701 70677 GLUTATHIONE (OXIDIZED) (M-H)- 53860 79503 49253 78617 83269 79748 65327 25284 5682 1647 7034 2764 9034 19494 13825 8401 3792 7429 5484 11769 21973 9589 1326 12440 56606 56612 GLYCERIC ACID (M-H)- 23124 28945 19282 14523 27127 45039 55606 24340 18583 28486 30985 25563 27279 18602 33166 26348 GLYCEROL 2-PHOSPHATE (M-H)- 342245 203244 395794 364147 377389 938027 367683 282526 157036 21693 65250 18356 126112 124453 64849 131008 349467 167609 62667 51242 7242 79419 143584 128855 19762 32748 16258 296414 93274 GLYCEROL MYRISTATE (M+CL)- 2821 2913 3430 GLYCINE (M-H)- 3056 GUANIDINOACETIC ACID (M-H)- 4470 2900 GUANINE (M-H)- 2219 2237 3672 GUANOSINE (M+CL)- 51436 31986 37390 35635 10806 36235 28649 21712 28746 25882 11207 5727 33951 11126 38580 24829 27873 12037 17657 17380 16315 36427 7463 26142 45649 34665 41454 14305 56413 24435 GUANOSINE (M-H)- 98357 92013 82720 73486 80257 47184 6551 59874 85797 115152 125862 GUANOSINE 5'-PHOSPHATE (M-H)- 3167 3170 2653 2064 1145 1149 HEPTADECANOIC ACID (M-H)- 173307 42188 29758 97105 134640 31165 131438 87991 104883 62074 170277 83815 74581 93852 147864 171497 112833 61971 90492 65301 89456 82793 125656 139910 27872 102819 114297 97895 74168 79841 54740 117464 46317 HIPPURIC ACID (M-H)- 4141067 10800000 8456570 5574433 6493484 17300000 5215884 6853633 1077084 1010744 735233 1703285 543943 639032 617138 2748393 1356270 533049 1351881 340626 1568749 307850 3391085 1882805 925023 871104 745784 271328 428133 738325 743204 2350383 HOMOCYSTINE (M-H)- 4763 1374 3337 2668 6733 HOMOGENTISIC ACID (M-H)- 28122 HOMOVANILLIC ACID (2M-H)- 9598 9957 7939 7841 4644 7555 9850 4254 4294 4669 4707 5285 6288 5479 6224 6137 5319 5944 5091 5901 5498 5883 6854 5503 5677 5618 5491 5242 5636 5230 6667 HOMOVANILLIC ACID (M-H)- 22122 13713 32861 26737 20796 19365 26186 15364 32906 9613 21332 24320 8423 8801 7927 HYODEOXYCHOLIC ACID (M-H)- 249799 180468 26778 408915 184079 281864 105417 344852 448229 184592 358029 418448 400319 1697247 420926 72883 205866 339301 342940 1649843 167034 319924 266776 473861 331700 610282 253681 179790 222424 404535 213006 150952 633721 HYPOXANTHINE (M-H)- 227993 156351 53789 248086 70580 34778 361306 68236 476647 110038 590621 380831 630634 177032 268004 53712 823498 161929 745893 391617 71328 201215 560732 219052 479409 382983 524452 286769 531651 599048 23259 1056491 325372 INDICAN (2M+CL)-[-H2O] 3785 7674 3848 INOSINE (M+CL)- 1654845 350363 624928 714238 683131 509369 232479 477019 343860 190289 291321 435307 155295 74855 233356 266219 1005470 83541 839116 196547 98558 238578 270571 109358 144935 2006856 278803 2124336 866564 484973 195181 871124 620830 INOSINE (M-H)- 13600000 13400000 13200000 7713220 7372093 9019340 3099645 5206846 6808084 5692849 5745481 6701052 2921648 718386 5652941 4463438 9825092 395324 6863018 3678260 1402130 5382710 1695403 2276390 4300193 4451859 4083760 6453463 6128804 7918420 1235374 4284070 4401503 INOSINE 5'-DIPHOSPHATE (M-H)- 255166 266665 227919 347924 490569 219570 212633 6499 19257 14995 15345 18749 25414 9128 35119 15077 32447 16574 12900 22214 8435 21310 2935 4339 3013 INOSINE 5'-PHOSPHATE (M-H)- 5865 3072 2179 2231 26542 2006 ISOCITRIC ACID (M-H)- 1649469 701693 671397 1660693 1180004 2881535 4873828 1437960 263419 206784 550500 257780 409694 54823 348176 495735 447962 36562 272237 867492 257046 856191 108879 383893 154533 566419 246583 561891 60297 141183 49548 89008 48898 ISOLEUCINE (M-H)- 246522 397951 487345 607807 433201 444350 615148 555754 553103 224069 639369 428797 631479 351881 759749 40072 258622 685769 714165 241931 353541 791342 725776 847802 323034 311349 299148 614168 456780 349944 ITACONIC ACID (M-H)- 62462 70659 34905 47597 26737 49747 19006 38664 30608 24544 22277 5917 95617 24887 27658 29940 17322 58030 27769 120761 39554 402358 611379 91482 KYNURENIC ACID (M-H)- 14668 6483 6866 3802 3544 5772 2833 2447 7026 6778 5097 KYNURENINE (M-H)- 112217 114003 106425 103316 99816 146000 158071 97621 100683 78994 73866 60332 178485 52335 125136 86055 70386 185313 35646 98060 113301 91132 40146 115411 58640 69353 107865 46300 75275 L-ARGININE (M-H)- 1984 2092 2876 1370 1666 1249 3054 2111 L-CARNITINE (M+CL)- 5957 4681 4455 L-FUCOSE 1-PHOSPHATE (M-H)- 14399 7334 L-HISTIDINE (M-H)- 18511 15577 23637 20615 19030 17215 22130 19538 28873 20739 15686 22699 22810 13533 13482 13650 26858 3314 18682 26113 14243 20255 38800 18201 23263 20322 20351 21746 14555 15125 20988 16485 28219 L-METHIONINE SULFOXIMINE (M-H)- 26539 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 977332 852036 957124 848859 822376 854043 992252 716189 825786 902637 916476 950803 420396 474740 922329 944511 825089 1067588 881168 716370 772964 798927 948131 846788 698312 765334 777024 848825 853240 838559 945587 841034 706310 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 156632 133741 150088 152848 154794 138989 168556 108139 141666 165588 156097 163302 71821 74042 164737 150759 142728 110441 149274 150907 149968 157151 158285 134251 145907 141686 157201 160718 161549 158783 159489 144369 145387 LANTHIONINE (M-H)- 6070 28787 16007 9725 4463 6583 9345 4390 3830 LAURIC ACID (M-H)- 238765 424164 267986 400612 739281 236123 462481 424051 96283 398915 376541 308378 39334 185501 496217 115732 453323 28764 475296 44671 578343 1243660 373828 574491 24502 67677 114995 343268 80950 102937 74177 125437 58740 LEUKOTRIENE B4 (M-H)- 24218 55518 39562 74176 114265 14228 33874 69991 55580 54610 40725 10963 22945 27315 69191 44285 192862 5873 42135 11260 19222 43887 56513 142983 1172271 39321 210895 37219 258793 312072 7676 88669 80252 LIGNOCERIC ACID (M-H)- 58696 89876 68385 249962 180664 18002 376945 221129 28534 278941 491861 19116 18673 127072 36297 67015 117838 26618 21988 120295 254279 68210 26229 32126 166219 140339 136333 126224 64050 72211 127799 606410 75443 LINOLEIC ACID (M-H)- 19400000 19700000 10600000 6393555 11200000 5657026 14800000 4838023 3113132 3698615 7086108 2175028 1674235 2498863 3652503 18800000 5721758 1949717 2769554 6395304 3046956 5892059 5134821 7202740 5952716 4348480 13100000 5278905 7203102 7838891 4357919 9796137 2979169 LYSINE (M-H)- 2469 1560 2418 5810 4125 4816 3057 4489 3180 1806 2662 3294 2553 2212 3197 M-HYDROXYMANDELIC ACID (2M-H)- 3977 MALEIC ACID (M-H)- 76634 64525 171233 173867 119975 151069 84995 11984 134564 194812 68305 47201 90960 43581 44083 108924 105267 92322 111797 58805 108162 18014 163244 62206 156818 44036 67436 37517 51183 75006 MALIC ACID (M-H)+[-H2O] 79871 64545 145843 137775 152930 173311 118129 149479 136213 192706 90493 43680 12527 11375 110861 74859 38673 169226 150014 14869 27301 MALIC ACID (M-H)- 221909 50636 408721 401682 405728 422320 383992 171310 39895 309395 283961 249598 436815 61824 490442 84508 9648 MANNITOL (M-H)- 5093 7267 METHIONINE (M-H)- 13981 3844 METHYL BETA-D-GALACTOSIDE (M+CL)- 5256 150743 93877 2427 7313 10797 17746 155639 12683 37366 8386 9081 6414 7271 7338 13670 15909 13823 4975 13320 METHYL VANILLATE (M-H)- 25086 35498 54388 19855 6611 6780 3501 49416 METHYLMALONIC ACID (M-H)- 71568 93137 92332 161828 136149 129941 96251 131790 67533 94115 87496 134595 56273 34456 58614 27756 68931 75314 77608 80447 67995 75786 73011 127938 113659 41563 88053 37155 45369 101995 43468 94534 MEVALONIC ACID (M-H)- 42723 31317 36707 36472 72707 25005 72654 23845 81589 40893 44659 74186 37110 58717 31359 87287 64358 48737 59589 39246 67182 37979 44821 45276 48800 67599 30588 28433 30877 41130 38479 55007 MYRISTIC ACID (M-H)- 196211 121442 144480 142093 225181 100258 183656 138273 149704 122111 175246 128069 134323 140251 159772 206121 169828 131325 136026 133863 131589 189697 199286 212752 145581 165418 219606 191631 199895 207048 124839 220828 117019 MYRISTOLEIC ACID (M-H)- 31778 15448 17926 20944 17991 9443 17597 15615 11483 9276 15458 6944 7217 9217 26224 15493 8670 9926 9986 8941 8333 19853 39778 26861 19371 12943 21234 35000 38590 12835 40795 11992 N-ACETYL-ASPARTIC ACID (M-H)- 39053 35131 N-ACETYL-D-GLUCOSAMINE (M+CL)- 24793 21572 24385 21130 10643 8026 49102 85754 82574 82332 52848 110647 41167 28514 16676 90960 37980 74275 14355 89815 48379 33175 82556 19201 41453 36866 59113 47745 26764 N-ACETYL-L-ALANINE (M-H)- 64520 71428 36086 79455 63816 99033 71782 89954 84131 129314 53421 85155 60975 85924 135177 90380 29510 87827 123654 137771 110257 106489 49794 136480 129839 N-ACETYL-L-PHENYLALANINE (M-H)- 191651 295576 134271 427385 297334 554174 362302 362518 43867 60303 123010 92230 29203 27105 57178 33210 83460 76432 199401 51296 80104 34459 151713 173721 120887 58917 80564 89666 108008 116356 78625 94403 N-ACETYLGLYCINE (M-H)- 59776 15857 63794 134682 90652 25544 27430 9535 18795 23399 68227 15242 23373 110475 63177 32358 27892 43884 31677 23965 N-ACETYLNEURAMINIC ACID (M-H)- 12765 1989 1685 1549 3396 4446 7870 9484 5367 7579 10415 2952 1391 9380 4444 4157 14411 2867 3457 1984 1086 4767 1706 N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O] 102389 63598 20297 99266 208931 5627 12645 31949 3557 8038 27162 N-AMIDINO-ASPARTIC ACID (M-H)- 38030 19275 N-NITROSODIETHANOLAMINE (M+CL)- 2478 2589 1711 5901 13320 2537 2495 N-OLEOYLGLYCINE (M-H)- 6915 3040 5571 3640 2826 3117 NAD (M-H)- 3718 NERVONIC ACID (M-H)- 20953 19527 21665 20870 48839 6968 24748 8958 28730 19522 37344 21133 19946 13326 22460 59641 32752 7187 16900 32683 21981 25017 33584 18144 23189 16572 21254 18495 31964 33091 10232 30396 25661 NICOTINIC ACID MONONUCLEOTIDE (M-H)- 1969 1185 O-PHOSPHO-SERINE (2M-H)+ 1693 9276 13491 11693 3962 O-SUCCINYL-L-HOMOSERINE (M-H)- 24887 30671 23295 26951 37697 36011 22084 18517 39037 4943 25761 19449 7341 3428 45318 45274 23389 31025 40042 35062 38095 15185 34596 30850 9902 6467 37329 10116 OLEIC ACID (M-H)- 12700000 9963234 5441682 7724974 13600000 2378643 13900000 3308513 2977529 3705533 8402723 1660679 1249356 1789165 3085926 7432868 6440688 1744073 1981038 5460478 1829256 3940094 4353506 4651841 6122658 4548885 7115069 5578572 6801937 7482015 3608751 9379103 3908289 OLEOYL-GLYCEROL (M+CL)- 167594 250319 347575 208387 310890 134637 448858 165056 94151 196817 358109 98157 145978 178259 484764 269101 172621 231627 280979 370722 222351 442924 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 13662 11981 OPHTHALMIC ACID (M-H)- 25610 42504 14712 19328 39362 35908 21258 42114 8094 20076 12782 38641 134972 ORNITHINE (M-H)- 5796 2427 8261 4804 2383 2655 OROTIC ACID (M-H)- 6629 6256 5907 9696 8828 3865 OXALIC ACID (M-H)- 6856 33875 3774 29672 4280 51233 21476 14736 11768 1073 1027803 1233009 11443 1277 6515 7338 8503 1890 958971 15939 17466 1943 2098027 2440 321462 OXALOACETIC ACID (M-H)-[-H2O] 732676 662517 707852 668101 637655 590825 671703 697203 831763 808021 780266 822587 845802 891764 831081 813039 804355 1053875 829475 745103 766252 778998 837013 776298 775195 760947 863168 786290 827342 795783 853695 788746 810473 OXOMALONIC ACID (M-H)- 5119 2794 3453 PALMITIC ACID (M-H)- 2334213 983353 1093593 1544673 2340440 748875 2501432 1108082 1228526 1429250 1975398 808307 698038 737767 1443646 1821922 1846371 1187564 951189 1871074 902367 1646500 1525415 1424643 1901304 1481716 1785047 1787441 2407796 2528950 1173621 2775528 1455389 PALMITOLEIC ACID (M-H)- 291206 172992 184377 202577 253343 83533 215830 145339 326386 145128 294969 114760 92612 100546 151274 278220 238385 151583 169313 204015 114073 354089 740453 450524 308086 246381 335999 337673 426691 458220 149641 437337 171320 PANTOTHENIC ACID (M+CL)- 96854 109907 69060 107770 89937 139225 131190 140874 45294 38563 56933 73613 31193 25851 52536 26034 105858 42389 60174 31629 48465 29724 54687 63027 92007 38776 51338 33410 41323 35713 58124 88537 PANTOTHENIC ACID (M-H)- 806277 971294 456760 732770 846224 637682 592523 617448 419486 343976 501113 638380 286097 257370 470088 234789 527257 18322 414343 318042 278198 406284 266285 444894 516255 796427 329454 464552 292166 378774 318400 488187 723853 PHENYLALANINE (M-H)- 1695201 1414833 1944078 2133921 2586120 2691411 2156673 2271523 1055729 1431940 1813047 1296011 718061 714682 1223752 930479 1694278 68847 1269408 1429574 1583378 1391608 1165203 2522495 1843071 2045047 1224161 1502227 2836401 3383433 1373953 2426859 1441180 PHENYLPYRUVIC ACID (M-H)- 11702 42916 14142 66687 41780 27624 42597 47975 27637 11436 68497 12030 22710 12137 43708 7137 57124 7780 15176 9484 20558 PHTHALIC ACID (M-H)- 8589 5192 9332 10362 19003 PHYTANIC ACID (M-H)- 23372 22995 29749 22245 43040 14778 26723 16365 11602 9399 20738 8753 5615 12251 15255 13091 10018 8389 6355 11579 7805 14465 14564 7000 12696 13176 13215 5534 6469 5035 28045 5636 PICOLINIC ACID (M-H)- 1980 PIMELIC ACID (M-H)- 87849 50389 27026 64479 6360 15443 10931 16123 12110 PINITOL (M+CL)- 34594 138559 10797 16323 156879 12683 37366 8225 9081 6414 49749 13321 15909 13823 5019 13320 PIPECOLIC ACID (M-H)- 1097 PROPENOIC ACID (M-H)- 3637 10629 PROSTAGLANDIN E2 (M-H)- 2237 4171 PROSTAGLANDIN E2 (M-H)-[-H2O] 5755 5301 PTERIN (M-H)- 1940 PURINE (M-H)- 58182 8420 PYRROLE-2-CARBOXYLIC ACID (M-H)- 1394 PYRUVIC ACID (M-H)- 18578 18526 18204 1705 15975 33874 87412 31699 81602 61387 83707 95094 17798 43583 43546 65744 70386 77035 74580 13021 21503 57528 62549 84460 14866 8040 QUINIC ACID (M-H)- 555030 11991 60437 98910 25727 224569 21674 RAFFINOSE (M+CL)- 11510 2315 7333 74821 45504 11389 32784 343371 10384 13155 8834 8761 23112 30864 10872 109849 4448 21305 13106 7010 7178 15566 26079 25112 18514 23890 19624 4406 6345 10322 17119 32520 RETINOIC ACID (M-H)- 24160 26689 31046 76088 152815 3883 19392 93500 71724 30264 79730 54305 168627 54233 128001 226648 675514 22038 240165 6260 22520 53172 104016 167710 872060 121075 396389 44574 291193 289212 11521 279866 53943 RIBITOL (M+CL)- 30871 28371 29316 24274 33512 51479 55666 92137 50327 40667 69869 66287 18775 174591 73200 117920 100895 38571 34267 43288 60424 RIBOSE (M+CL)- 28479 12396 41085 6761 13848 24851 82464 45364 46809 41112 53814 13631 71876 40228 55185 28090 23105 13330 64998 7373 17826 12278 55253 18527 48549 34157 12655 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 34725 35257 15484 SALICYLIC ACID (M-H)- 5491 5311 SEBACIC ACID (M-H)- 53850 163669 34581 33245 16494 36279 48176 40644 18160 13608 17593 10175 5135 17937 10096 SERINE (M-H)- 2148 2303 2465 1115 1827 4999 2169 6164 3141 2130 2521 3228 SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- 4749 7256 2413 1406 7403 2791 8468 3321 STACHYOSE (M+CL)- 11784 20000 8926 39019 25148 1826 10295 97482 20827 4808 3943 2553 2082 2231 2791 31857 5423 3002 1580 3053 8276 37613 3316 2052 4131 3120 4802 1271 5087 3714 STEARIC ACID (M-H)- 2008754 1526696 1348369 1496733 2496377 1554642 1785633 1104378 1022981 850623 1547496 720086 636997 724687 1188345 1159036 1504379 824290 807263 1261520 754491 984893 893832 1193846 1213166 1002262 1845917 1430077 1075941 1221212 828183 2371351 811515 SUBERIC ACID (M-H)- 5102 SUCCINIC ACID (M-H)- 272756 496986 565088 580377 669581 616020 430475 471840 473515 968338 411620 1253866 543886 532808 455073 137079 663923 98225 667568 356303 490807 518699 564370 691176 1392738 1607074 422805 727986 547216 447855 1844467 184503 659740 SUCROSE (M+CL)- 145638 39735 53598 525026 91004 132449 315205 354859 116981 178949 953001 111525 211092 181074 62183 264249 126192 274078 118570 77190 55473 205158 169451 127058 71697 221868 109533 83276 102072 2846 189425 20927 TAURINE (M-H)- 8920 7549 10454 8810 6782 6487 4235 3484 7830 26487 3829 9285 61219 10457 12470 3051 6731 4584 TAUROLITHOCHOLIC ACID (M-H)- 115509 115089 135935 248138 62259 157174 220644 52483 170375 123211 99703 63703 76624 150233 69092 75560 113171 117085 544344 539563 147983 160286 114097 116658 80457 266839 332946 48916 308859 12690 TEREPHTHALIC ACID (M-H)- 8916 236957 138835 147092 4871 221479 457316 55699 12592 THYMIDINE (M+CL)- 32760 40796 45790 47985 72851 72637 27134 31182 49096 32224 51257 48279 37013 21398 56012 106507 51045 24152 32267 35595 38548 63215 64212 86345 32049 52619 35666 45024 65187 56698 49660 THYMIDINE (M-H)- 13996 23887 22950 29313 26009 23607 15767 17083 10589 13148 16381 9946 14492 6514 13844 21732 12941 15768 7890 13268 15054 22552 21790 10520 11743 8464 10616 16158 12130 14388 TRANS-ACONITIC ACID (M-H)- 93366 429400 324927 379330 272938 773621 405633 158076 50286 18864 14489 76293 87270 9345 14067 110750 91886 108095 62267 32634 281685 TRICARBALLYLIC ACID (M-H)- 18125 17775 7844 41729 11512 22819 2474 21255 TRICARBALLYLIC ACID (M-H)-[-H2O] 41765 14364 4572 4551 2104 5742 100421 46936 TRICOSANOIC ACID (M-H)- 13089 7893 8535 9756 9964 3136 12907 8974 5833 13864 20660 4647 4157 10113 8741 1969 16619 3396 4680 9027 9476 7439 8092 7291 11404 10344 26228 8801 5705 6421 6517 20832 5721 TRIDECANOIC ACID (M-H)- 12972 9767 12823 28379 38874 5191 13812 28289 10229 7739 18540 4672 4878 20791 19551 10747 22764 4372 16415 9810 11304 18110 25775 51367 15293 6298 8282 17574 22697 20550 15496 32972 16392 TRYPTOPHAN (2M-H)- 1473675 1313599 1412936 1612972 1117710 796137 213843 715517 TRYPTOPHAN (M-H)- 5358763 7813812 7467598 7693827 8192467 4758512 6873108 5221055 2909943 3794086 5250562 3515876 2249568 2124305 3880592 2041128 4875728 1083249 3519213 3222863 3548139 2831317 3271310 3913905 2820002 4887453 3427922 3933351 2234448 2637286 2690218 4661481 2852582 TYROSINE (M-H)- 451127 744423 706741 774223 809067 540408 1069827 1116360 635579 801738 1207791 656754 527085 542037 656262 522519 753508 98825 387268 667826 451409 730789 202675 677990 530305 857498 821084 1326993 430184 472393 631092 622172 726032 UDP-GLUCOSE (M-H)- 36541 UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- 12115 URACIL 5-CARBOXYLIC ACID (M-H)- 2220 URIC ACID (M-H)- 209811 89391 117933 169805 112792 275392 362403 382663 291998 231620 927741 277705 121431 57446 130105 462926 403205 71324 233774 248076 520196 339539 40638 431860 URIDINE (M+CL)- 878144 1283000 1175172 1306970 1221079 772145 1191969 1355626 553033 955957 910749 1163969 818075 450140 825963 344098 667423 28544 1147598 698987 471966 898458 504563 1350419 1250556 1135620 560945 681384 457930 606741 1479730 1044619 618168 URIDINE (M-H)- 95733 157496 134196 192955 226817 91409 101132 105236 123657 135472 112904 160245 114621 117209 206446 79948 177345 19374 191304 111870 68143 180036 136447 149754 197282 89809 97352 100897 90428 122679 276068 152357 93338 URIDINE-5-MONOPHOSPHATE #2 (M-H)- 41021 47149 9296 20602 125370 65542 33907 25370 16748 3421 2246 3113 18891 9792 2860 11126 5970 6265 3377 5104 UROCANIC ACID (M-H)- 27148 8227 13561 59865 93773 28347 81215 14779 26316 52441 47920 122639 82270 8498 72171 49317 100463 10961 101030 32600 11362 6624 91345 VALINE (M-H)- 4473 28447 26602 26965 28451 21651 23778 15505 10868 34459 22387 4174 12410 6586 7669 4324 14578 7939 6151 18625 XANTHINE (M-H)- 960605 1112370 699217 751951 532467 428132 1139502 799557 737823 291982 623540 326085 211709 66111 285296 309267 1125571 32806 640591 1106539 374230 425505 406225 277166 974198 372674 174402 1052674 193117 423458 341811 1205185 323074 XANTHOSINE (M-H)- 9159 18555 10422 19196 15807 21904 26160 15487 10506 7137 9261 24016 19618 17182 3260 13473 34823 17339 10317 14451 49778 26130 22655 15859 53851 4793 5743 10623 8479 XANTHURENIC ACID (M-H)- 25609 7628 28555 18905 ZEATIN [ISTD] (M+CL)- 25800 7980 11292 4705 12228 103272 24354 27771 212197 118808 101442 121777 191102 227212 209000 200153 93245 232984 227572 78602 231830 186970 229283 186232 135790 149390 194165 153097 235532 217551 231087 223675 160728 ZEATIN [ISTD] (M-H)- 37268 28293 27465 20210 27651 58642 31408 33415 103680 70035 63038 68277 102229 116587 95337 99589 55460 131921 114811 57283 112761 89030 113215 90894 72919 75628 94975 78854 109921 106841 109860 107308 78413 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 16:0 LYSO PC (M+CL)- 495.3339 22.286 460602 16:0-18:0 PC (M+CL)- 761.5946 25.544 18631368 17ALPHA-HYDROXYPROGESTERONE (M+CL)- 330.2145 17.864 6238 17ALPHA-HYDROXYPROGESTERONE (M+CL)-[-H2O] 330.221 17.634 6238 18:0 LYSO-PE (M-H)- 481.3185 22.649 9547068 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (M-H)- 307.0554 0.816 13945 2'-DEOXYINOSINE (M+CL)- 252.0872 2.121 65058 2'-DEOXYINOSINE (M-H)- 252.085 2.134 65058 2-DEOXY-D-GLUCOSE (M+CL)- 164.0687 0.683 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0629 3.542 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)- 150.0324 3.244 11427 2-HYDROXYBUTYRIC ACID (M-H)- 104.0472 1.763 11266 2-METHYLMALEIC ACID #2 (M-H)- 130.0265 2.253 643798 2-OXOADIPIC ACID (M-H)- 160.0369 1.297 71 20:0 LYSO PC (M+CL)- 551.3969 22.993 24779473 24:0 SM (D18:1/24:0) (M+CL)- 814.6937 27.963 44260127 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- 182.0575 3.845 440177 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0575 3.845 440177 3-DEHYDROSHIKIMIC ACID (M-H)- 172.0387 0.96 439774 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0517 1.578 1662 3-HYDROXYBENZOIC ACID (M-H)- 138.0314 5.036 7420 3-HYDROXYKYNURENINE (M-H)- 224.0776 1.19 11811 3-HYDROXYPHENYLACETIC ACID (M-H)- 152.0472 9.189 12122 3-HYDROXYPYRUVIC ACID (M-H)- 104.011 0.801 964 3-METHOXYTYROSINE (M-H)- 211.0811 2.047 9307 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0631 4.47 440877 3-NITRO-L-TYROSINE (M-H)- 226.0617 2.866 65124 3-OXALOMALIC ACID (M-H)-[-H2O] 206.0085 0.687 439620 3-PHOSPHOGLYCERIC ACID (M-H)- 185.9905 0.665 439183 3-SULFINO-L-ALANINE (M-H)- 153.0102 0.632 109 3-UREIDOPROPIONIC ACID (M-H)- 132.0515 0.884 111 4-HYDROXYBENZOIC ACID (M-H)- 138.0312 4.162 135 4-HYDROXYPHENYLACETIC ACID (M-H)- 152.0468 4.794 127 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0631 4.88 70 4-NITROPHENYL PHOSPHATE (M-H)- 218.9892 2.465 378 4-PYRIDOXIC ACID (M-H)- 183.0522 1.909 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0895 4.557 439176 5-AMINOPENTANOIC ACID (M-H)- 117.0776 0.735 138 5-HYDROXYINDOLEACETIC ACID (M-H)- 191.0603 4.179 1826 5-HYDROXYTRYPTOPHAN (M-H)- 220.0818 1.817 439280 5-OXOPROLINE (M-H)- 129.042 1.221 7405 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 347.0626 0.945 6083 ADENOSINE 5'-PHOSPHOSULFATE (M-H)- 427.0234 0.781 10238 ADIPIC ACID (M-H)- 146.0577 3.653 196 ADP-RIBOSE (M-H)- 559.0721 0.68 33576 ALLANTOIN (M-H)- 158.0441 0.659 439714 ALLOPREGNANOLONE (M+CL)- 318.2592 20.878 92787 ALLOPREGNANOLONE (M+CL)-[-H2O] 318.2599 20.864 92787 ALPHA-KETO-GLUTARIC ACID (M-H)- 146.0216 0.922 51 ARACHIDIC ACID (M-H)- 312.3026 23.667 10467 ARACHIDONIC ACID (M-H)- 304.2409 22.743 444899 ASPARTIC ACID (M-H)- 133.0373 0.61 5960 AZELAIC ACID (M-H)- 188.1045 10.754 2266 BEHENIC ACID (M-H)- 340.3343 24.203 8215 BENZOIC ACID #2 (M-H)- 122.0368 8.317 243 BENZOIC ACID (M-H)- 122.0367 5.063 243 BIOTIN (M-H)- 244.0908 6.329 11966127 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)- 643.492 23.239 46891735 CAPRYLIC ACID (M-H)- 144.1144 10.244 379 CHOLIC ACID (M-H)- 408.2862 20.406 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2877 23.313 5282768 CIS-ACONITIC ACID (M-H)- 174.0166 1.517 643757 CITRAMALIC ACID (M-H)- 148.0364 1.439 441696 CITRIC ACID (M-H)- 192.0269 1.048 311 CITRULLINE (M-H)- 175.0949 0.648 9750 CORTISOL 21-ACETIC ACID (M+CL)- 404.2252 15.748 5744 CREATINE (M-H)- 131.0687 0.66 586 CYSTATHIONINE (M-H)- 222.0664 0.701 439258 CYSTEIC ACID (M-H)- 187.012 0.684 72886 CYTIDINE 5'-DIPHOSPHOCHOLINE (M-H)- 488.1163 0.699 13804 D-GLUCOSAMINE (M+CL)- 179.0803 0.593 439213 D-GLUCOSAMINE 6-SULFATE (M-H)- 259.0325 0.666 3330962 D-GLUCOSE 6-PHOSPHATE (M-H)- 260.0267 0.673 5958 D-MANNOSAMINE (M-H)-[-H2O] 179.0795 0.696 3034366 DEHYDROASCORBIC ACID (M+CL)- 174.0156 0.876 440667 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 368.1667 15.461 12594 DEOXYADENOSINE (M+CL)- 251.1024 1.833 13730 DEOXYCHOLIC ACID (2M-H)- 392.2915 21.783 222528 DEOXYCHOLIC ACID (M+CL)- 392.2938 21.792 222528 DEOXYCHOLIC ACID (M-H)- 392.2926 21.8 222528 DEOXYURIDINE (M+CL)- 228.075 1.63 13712 DEOXYURIDINE (M-H)- 228.075 1.729 13712 DEPHOSPHO-COA (M-H)- 687.157 3.604 444485 DGDP (M-H)- 427.0376 1.346 439220 DIHYDROXYFUMARIC ACID (M-H)- 147.9993 0.679 54678503 DOCOSAHEXAENOIC ACID (M-H)- 328.2409 22.73 445580 DUMP (M-H)- 308.0402 0.971 65063 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3461 20.025 115196 ERUCIC ACID (M-H)- 338.3183 23.738 5281116 ETHYLMALONIC ACID (M-H)- 132.042 2.731 11756 FERULATE #2 (M-H)- 194.0567 8.085 445858 FLAVIN ADENINE DINUCLEOTIDE (M-H)- 785.1574 6.343 643975 FUMARIC ACID (M-H)- 116.0103 1.264 444972 GAMMA-L-GLUTAMYL-L-CYSTEINE (M-H)- 250.0614 0.976 123938 GERANYLGERANYL DIPHOSPHATE (M-H)- 450.1873 23.299 447277 GLUCARIC ACID (M-H)- 210.0383 0.766 33037 GLUCONIC ACID (M-H)- 196.0566 0.68 10690 GLUCOSE (M+CL)- 180.0635 0.643 5793 GLUCURONIC ACID (M-H)- 194.0422 0.617 94715 GLUTAMIC ACID (M-H)- 147.0543 0.66 33032 GLUTAMINE (M-H)- 146.0689 0.61 5961 GLUTARIC ACID (M-H)- 132.042 2.105 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.1512 1.403 65359 GLYCERIC ACID (M-H)- 106.0267 0.834 439194 GLYCEROL 2-PHOSPHATE (M-H)- 172.0133 0.834 2526 GLYCEROL MYRISTATE (M+CL)- 302.245 22.113 79050 GLYCINE (M-H)- 75.0327 0.706 750 GUANIDINOACETIC ACID (M-H)- 117.055 0.737 763 GUANINE (M-H)- 151.0485 0.829 764 GUANOSINE (M+CL)- 283.0941 1.864 6802 GUANOSINE (M-H)- 283.0912 1.873 6802 GUANOSINE 5'-PHOSPHATE (M-H)- 363.0618 0.997 6804 HEPTADECANOIC ACID (M-H)- 270.2558 23.048 10465 HIPPURIC ACID (M-H)- 179.0581 4.924 464 HOMOCYSTINE (M-H)- 268.0532 0.719 10010 HOMOGENTISIC ACID (M-H)- 168.0427 2.305 780 HOMOVANILLIC ACID (2M-H)- 182.0582 5.854 1738 HOMOVANILLIC ACID (M-H)- 182.0558 5.874 1738 HYODEOXYCHOLIC ACID (M-H)- 392.2953 22.857 5283820 HYPOXANTHINE (M-H)- 136.0377 1.102 790 INDICAN (2M+CL)-[-H2O] 295.1071 0.706 441564 INOSINE (M+CL)- 268.0808 1.875 6021 INOSINE (M-H)- 268.0809 1.875 6021 INOSINE 5'-DIPHOSPHATE (M-H)- 428.0171 0.738 6831 INOSINE 5'-PHOSPHATE (M-H)- 348.0491 0.962 8582 ISOCITRIC ACID (M-H)- 192.027 0.746 5318532 ISOLEUCINE (M-H)- 131.094 1.566 6306 ITACONIC ACID (M-H)- 130.0264 1.884 811 KYNURENIC ACID (M-H)- 189.041 5.033 3845 KYNURENINE (M-H)- 208.082 2.236 161166 L-ARGININE (M-H)- 174.1112 0.606 6322 L-CARNITINE (M+CL)- 161.1035 0.636 10917 L-FUCOSE 1-PHOSPHATE (M-H)- 244.0315 0.782 439871 L-HISTIDINE (M-H)- 155.069 0.601 6274 L-METHIONINE SULFOXIMINE (M-H)- 180.0604 0.681 89034 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0841 3.68 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0445 5.463 227 LANTHIONINE (M-H)- 208.0553 0.684 102950 LAURIC ACID (M-H)- 200.1775 21.84 3893 LEUKOTRIENE B4 (M-H)- 336.23 20.678 5280492 LIGNOCERIC ACID (M-H)- 368.3655 24.919 11197 LINOLEIC ACID (M-H)- 280.2406 22.757 5280450 LYSINE (M-H)- 146.1048 0.563 5962 M-HYDROXYMANDELIC ACID (2M-H)- 168.0403 2.044 86957 MALEIC ACID (M-H)- 116.0108 1.016 444266 MALIC ACID (M-H)+[-H2O] 134.0226 0.937 222656 MALIC ACID (M-H)- 134.0217 0.826 222656 MANNITOL (M-H)- 182.077 0.612 6251 METHIONINE (M-H)- 149.0493 0.99 6137 METHYL BETA-D-GALACTOSIDE (M+CL)- 194.0783 0.756 94214 METHYL VANILLATE (M-H)- 182.0579 9.627 19844 METHYLMALONIC ACID (M-H)- 118.0265 1.541 487 MEVALONIC ACID (M-H)- 148.0725 1.622 439230 MYRISTIC ACID (M-H)- 228.2088 22.495 11005 MYRISTOLEIC ACID (M-H)- 226.1928 22.163 5281119 N-ACETYL-ASPARTIC ACID (M-H)- 175.0479 0.994 65065 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0903 0.675 446101 N-ACETYL-L-ALANINE (M-H)- 131.0573 1.481 88064 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0888 7.855 74839 N-ACETYLGLYCINE (M-H)- 117.0422 0.925 1097 N-ACETYLNEURAMINIC ACID (M-H)- 309.1043 0.681 444885 N-AMIDINO-ASPARTIC ACID (M+CL)+[-H2O] 175.0628 0.751 439918 N-AMIDINO-ASPARTIC ACID (M-H)- 175.056 0.642 439918 N-NITROSODIETHANOLAMINE (M+CL)- 134.0709 1.084 14223 N-OLEOYLGLYCINE (M-H)- 339.2762 22.578 6436908 NAD (M-H)- 663.1044 1.009 5893 NERVONIC ACID (M-H)- 366.3499 24.282 5281120 NICOTINIC ACID MONONUCLEOTIDE (M-H)- 335.0467 0.69 4484 O-PHOSPHO-SERINE (2M-H)+ 185.0056 0.757 68841 O-SUCCINYL-L-HOMOSERINE (M-H)- 219.0728 0.903 439406 OLEIC ACID (M-H)- 282.2564 22.963 445639 OLEOYL-GLYCEROL (M+CL)- 356.2992 22.749 5319879 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 216.1715 17.04 79034 OPHTHALMIC ACID (M-H)- 289.1262 1.245 7018721 ORNITHINE (M-H)- 132.0892 0.599 6262 OROTIC ACID (M-H)- 156.0166 0.706 967 OXALIC ACID (M-H)- 89.9959 0.703 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0035 0.561 970 OXOMALONIC ACID (M-H)- 117.9886 0.671 10132 PALMITIC ACID (M-H)- 256.2406 22.882 985 PALMITOLEIC ACID (M-H)- 254.2246 22.636 445638 PANTOTHENIC ACID (M+CL)- 219.1104 3.383 6613 PANTOTHENIC ACID (M-H)- 219.1104 3.376 6613 PHENYLALANINE (M-H)- 165.0786 2.568 6140 PHENYLPYRUVIC ACID (M-H)- 164.0469 5.514 997 PHTHALIC ACID (M-H)- 166.0272 4.947 1017 PHYTANIC ACID (M-H)- 312.299 23.321 10380830 PICOLINIC ACID (M-H)- 123.0306 0.804 1018 PIMELIC ACID (M-H)- 160.073 5.714 385 PINITOL (M+CL)- 194.0789 0.675 164619 PIPECOLIC ACID (M-H)- 129.0768 0.793 849 PROPENOIC ACID (M-H)- 72.0216 1.261 6581 PROSTAGLANDIN E2 (M-H)- 352.2243 16.74 5280360 PROSTAGLANDIN E2 (M-H)-[-H2O] 352.2238 16.73 5280360 PTERIN (M-H)- 163.0503 1.575 73000 PURINE (M-H)- 120.0429 1.391 1044 PYRROLE-2-CARBOXYLIC ACID (M-H)- 111.0315 3.418 12473 PYRUVIC ACID (M-H)- 88.0164 0.715 1060 QUINIC ACID (M-H)- 192.0613 0.689 6508 RAFFINOSE (M+CL)- 504.1685 0.684 439242 RETINOIC ACID (M-H)- 300.2098 22.33 444795 RIBITOL (M+CL)- 152.0663 0.65 94154 RIBOSE (M+CL)- 150.053 0.672 5779 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1287 1.417 439155 SALICYLIC ACID (M-H)- 138.0313 3.834 338 SEBACIC ACID (M-H)- 202.1205 12.977 5192 SERINE (M-H)- 105.0433 0.61 617 SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)- 257.1059 0.678 439285 STACHYOSE (M+CL)- 666.2115 0.683 439531 STEARIC ACID (M-H)- 284.2721 23.229 5281 SUBERIC ACID (M-H)- 174.0879 8.087 10457 SUCCINIC ACID (M-H)- 118.0264 1.34 1110 SUCROSE (M+CL)- 342.1178 0.684 5988 TAURINE (M-H)- 125.0149 0.607 1123 TAUROLITHOCHOLIC ACID (M-H)- 483.2993 21.83 439763 TEREPHTHALIC ACID (M-H)- 166.0264 5.738 7489 THYMIDINE (M+CL)- 242.09 2.833 5789 THYMIDINE (M-H)- 242.0891 2.831 5789 TRANS-ACONITIC ACID (M-H)- 174.0162 1.235 444212 TRICARBALLYLIC ACID (M-H)- 176.0307 1.355 14925 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.0313 1.315 14925 TRICOSANOIC ACID (M-H)- 354.3497 24.536 17085 TRIDECANOIC ACID (M-H)- 214.1931 22.204 12530 TRYPTOPHAN (2M-H)- 204.0874 3.678 6305 TRYPTOPHAN (M-H)- 204.0865 3.679 6305 TYROSINE (M-H)- 181.0734 1.339 6057 UDP-GLUCOSE (M-H)- 566.0561 1.232 53477679 UDP-N-ACETYL-D-GLUCOSAMINE (M-H)- 607.0814 1.209 445675 URACIL 5-CARBOXYLIC ACID (M-H)- 156.0195 1.234 6971263 URIC ACID (M-H)- 168.0272 1.004 1175 URIDINE (M+CL)- 244.0695 1.353 6029 URIDINE (M-H)- 244.0691 1.388 6029 URIDINE-5-MONOPHOSPHATE #2 (M-H)- 324.0309 0.857 6030 UROCANIC ACID (M-H)- 138.042 0.939 736715 VALINE (M-H)- 117.0773 0.866 6287 XANTHINE (M-H)- 152.033 1.295 1188 XANTHOSINE (M-H)- 284.0766 2.361 64959 XANTHURENIC ACID (M-H)- 205.0369 4.593 5699 ZEATIN [ISTD] (M+CL)- 219.1119 3.949 449093 ZEATIN [ISTD] (M-H)- 219.1118 3.953 449093 METABOLITES_END #END