#METABOLOMICS WORKBENCH araskind_20170619_125642 DATATRACK_ID:1010 STUDY_ID:ST000711 ANALYSIS_ID:AN001111 PROJECT_ID:PR000508 VERSION 1 CREATED_ON July 2, 2017, 12:24 pm #PROJECT PR:PROJECT_TITLE NTM microbial ecology PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Microbial ecology of NTM in CF sputum PR:INSTITUTE University of Michigan PR:DEPARTMENT Pediatrics PR:LABORATORY Caverly Lab PR:LAST_NAME Caverly PR:FIRST_NAME Lindsay PR:ADDRESS Ann Arbor, MI PR:EMAIL caverlyl@med.umich.edu PR:PHONE 303-587-1406 #STUDY ST:STUDY_TITLE Microbial ecology of nontuberculous mycobacteria (NTM) in cystic fibrosis (CF) ST:STUDY_TITLE sputum ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY These are sputum samples collected from 8 individuals with cystic fibrosis ST:STUDY_SUMMARY during the course of routine clinical care. They were initially stored at 4C for ST:STUDY_SUMMARY up to 24 hours then stored at -80C. No processing has been done to the sputum ST:STUDY_SUMMARY prior to freezing. For each individual there are sputum samples collected both ST:STUDY_SUMMARY before and after the individual had his or her first positive sputum culture for ST:STUDY_SUMMARY nontuberculous mycobacteria (NTM). The individuals experienced different ST:STUDY_SUMMARY clinical courses after their infection. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 8 #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 SU0014659 S00022345 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014659 S00022346 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014659 S00022347 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014659 S00022348 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014660 S00022349 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014660 S00022350 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014661 S00022351 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014661 S00022352 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014661 S00022353 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014662 S00022354 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014662 S00022355 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014662 S00022356 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014662 S00022357 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014663 S00022358 M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014663 S00022359 M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014663 S00022360 M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014663 S00022361 M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014663 S00022362 M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014664 S00022363 M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014664 S00022364 M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014665 S00022365 M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014665 S00022366 M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no SUBJECT_SAMPLE_FACTORS SU0014666 S00022367 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes SUBJECT_SAMPLE_FACTORS SU0014666 S00022368 M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no #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 S00022345 S00022346 S00022347 S00022348 S00022349 S00022350 S00022351 S00022352 S00022353 S00022354 S00022355 S00022356 S00022357 S00022358 S00022359 S00022360 S00022361 S00022362 S00022363 S00022364 S00022365 S00022366 S00022367 S00022368 Factors M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no 1-METHYLXANTHINE (M+H)+ 6191047 9832001 6366074 7580689 4231093 8137157 11000000 10400000 8990691 8505156 9673020 7615518 7304873 9456857 7388345 8466764 7310988 4045133 5908535 11200000 5225035 9343440 10200000 16:0 LYSO PC (M+H)+ 2791970 493276 259071 1230498 559680 896975 531142 301132 475190 402289 3425859 1466921 591818 252054 351671 221646 221295 671910 540864 119113 503559 52822 710887 2159908 16:0 LYSO PC (M+NA)+ 1111837 270576 101698 544445 266265 405547 269322 148003 220284 203309 1032999 572001 261638 125548 163254 100582 115214 173478 256484 63485 256589 23320 356425 648252 16:0-18:0 PC (M+H)+ 724313 967003 424311 682020 1073641 673878 813051 963513 934282 695358 937183 627758 484535 502584 705954 581560 630941 963763 710638 842469 512332 142954 576778 679068 16:0-18:0 PC (M+NA)+ 155995 25413 126884 193082 134752 104698 23834 121395 19883 21295 130178 133436 27761 72552 107437 9153 59150 26940 18:0 LYSO-PE (2M+NA)+ 35349 14080 95917 37080 19591 54963 26877 16955 100191 43061 21717 43931 54289 64969 22592 39756 32013 27413 29247 22431 18:0 LYSO-PE (M+H)+ 329326 504297 336890 728595 49242 349193 594358 458685 348543 928711 588470 305507 546815 530075 685449 42110 426380 508912 367369 316825 387142 30767 362200 53312 18:0 LYSO-PE (M+NA)+ 141446 177191 161301 312694 238394 116920 213067 156117 164493 326573 228537 111169 312497 20973 173740 200365 142038 228825 166399 154650 160550 16468 156789 130542 20:0 LYSO PC (M+NA)+ 13919 4888 28441 9696 41857 23754 25265 7984 5532 26859 19182 19824 20653 22894 10639 17556 12005 34515 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 39392 47844 31500 30953 38990 30190 41072 47495 41678 32892 36155 39340 38648 40650 34961 31414 28815 27211 31203 54065 36434 36785 48964 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 1514 2116 6400 2942 25753 13666 7498 4514 3742 4353 6884 2475 4084 5306 19487 1195 4344 6911 3-METHYLXANTHINE (M+H)+ 55400000 86700000 57000000 66900000 39100000 72100000 95800000 108000000 90800000 79100000 75300000 84600000 68000000 65300000 82600000 66200000 75000000 65100000 37600000 53600000 96200000 47600000 82200000 89500000 5'-METHYLTHIOADENOSINE (M+H)+ 43520 161855 67099 132908 68278 79163 177707 551029 226117 252857 195274 486183 257195 158090 145808 126513 185833 93198 185687 285303 85755 83982 119592 92897 5-HYDROXYTRYPTOPHAN (M+H)+ 201600 286423 193649 303025 247535 620108 684520 558343 259703 286106 370054 144630 232643 349800 203345 234237 85844 349596 47989 379728 225678 5-OXOPROLINE (M+H)+ 316502 412215 570456 578830 518105 504424 367037 588080 650493 605061 509706 794036 639072 745335 836354 879826 519268 103210 521442 6-HYDROXYNICOTINIC ACID (M+H)+ 74947 23010 11342 15346 1657 14122 119500 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 118496 31830 59768 1587526 369801 14378 566955 6634864 ACETYLCARNITINE (M+H)+ 1051764 2690600 1183632 2436088 817108 1178282 2321639 3338151 2638434 1722252 1729711 1489337 536058 2503899 3358336 2034824 2413543 1335042 1142429 1750703 2684892 1111827 2271832 2146464 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 28762 65995 68492 42254 369462 185639 182224 123720 300655 94147 42298 136161 94142 679029 59174 ALPHA-TOCOPHEROL (M+H)+ 30505 45023 21320 31288 22355 36010 49784 106710 59448 56157 58581 33473 8015 28891 41892 16740 50539 8157 13450 8122 66599 5794 18426 22485 AZELAIC ACID (M+H)+[-H2O] 10386 3522 3966 3984 7529 5918 4162 2404 6973 11904 11870 16882 3342 3887 10214 6878 3830 25722 19635 27517 8271 20331 AZELAIC ACID (M+NA)+ 28839 27776 71002 2289 5793 9342 59188 38093 17917 20766 4109 5008 14960 15208 28908 87833 92027 36221 12591 23594 12918 BILIVERDIN (M+H)+ 8591 11452 5865 27396 22032 10471 22767 36253 19648 2472 12369 21398 21303 11044 10122 22573 8579 4790 9266 6072 13604 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 6217 10822 6227 6259 7615 3582 10339 3700 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 84350 64342 69283 65409 76475 104830 89039 112838 82595 142257 104695 78386 69639 70083 87336 72569 83957 93136 94414 90925 76115 77532 70164 118951 CADAVERINE (M+H)+ 28164 4212 63606 49944 18505 136544 6617 2980 2922 27718 5984 10787 610667 4170 26206 89162 24022 10309 7190 19399 14864 6267 CAFFEINE (M+H)+ 2655851 465305 4065072 1354950 32979 601751 620815 2411978 4908200 1584927 2675177 41138 38909 6199 37526 100230 19002 8149673 1929205 795889 3023325 CARNITINE (M+H)+ 7642 188502 165977 44161 16416 338591 5305 3535 8195 7201 17763 44915 5624 162245 4717 2432 CARNOSINE (M+H)+ 1153 4382 12363 3225 4594 5661 3682 2740 4101 2460 2666 6159 1827 6297 6949 11610 10389 6123 3685 5577 4728 CHOLESTEROL (M+H)+[-H2O] 547030 561815 485817 480853 698205 642256 611401 591329 655089 631480 715476 521913 441859 554683 658021 731353 664065 830964 552554 700533 429547 176551 413957 371219 CHOLINE M+ 167378 365161 6895 255442 1662320 1186606 531999 314521 244297 524015 207322 704384 1085878 132952 53837 23310 30093 38946 153192 192300 367067 316888 542149 473488 CITRIC ACID (M+NA)+ 21861 55290 6783 41695 131943 14967 5356 36227 49970 36094 284608 82680 52724 86912 50081 18791 128461 115495 59839 25179 95980 CITRULLINE (M+NA)+ 33305 39773 54234 9953 52348 89515 115178 187929 64567 76411 32375 14022 17804 24477 11843 28076 72581 35906 18979 19536 101970 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+ 2471 8599 8025 8232 6167 3486 2911 4593 2338 3518 1473 1384 3191 1603 5132 3726 9545 D-GALACTOSAMINE (M+H)+ 3605 3881 1727 7812 DECANOIC ACID (2M+NA)+ 37236 8189 20826 20128 14024 3412 8094 2981 8594 17185 17780 18084 27918 13945 14208 26616 4652 825 40900 DEOXYCHOLIC ACID (M+NA)+ 46607 10993 7493 8776 7124 6010 18325 1853 9468 74566 51324 37963 57567 DESMOSTEROL (M+H)+[-H2O] 6593 9096 11723 5680 6196 5171 6499 4591 7222 1708 6276 5067 8945 6007 8026 DETHIOBIOTIN (2M+H)+ 240222 524428 368621 297856 276474 579034 955384 944386 801666 671255 463052 575415 424296 799303 993307 435678 748274 410664 237298 292639 512606 532122 DETHIOBIOTIN (M+H)+ 126930 80507 160883 23669 22172 109139 34322 33572 108875 86008 72489 90787 81954 40415 85598 127415 33510 29516 58190 65662 9013 94261 158978 DGDP (M+H)+ 316173 157678 233098 11245 30617 38836 25626 24850 93474 25575 37162 668023 EICOSADIENOYLCARNITINE (*) (M+H)+ 15736 6251 7640 7722 7852 6622 8069 6314 13008 7308 13141 52080 9967 8646 7328 7178 8484 6773 5734 7492 9093 2991 10287 11241 ELAIDIC ACID (M+H)+ 12377 8137 11468 12678 18458 24683 13725 16500 11632 6296 13131 13424 13987 13766 15926 11778 13363 9999 12081 4679 7080 23262 ETHANOLAMINE PHOSPHATE (M+H)+ 59408 49118 35293 25654 13080 24098 24067 50132 45440 31271 42970 7722 FLUCYTOSINE (M+H)+ 5231 7458 5116 29199 17773 61264 9602 17241 7359 7367 6119 18735 8462 7478 15981 16697 9204 GAMMA-LINOLENIC ACID (M+NA)+ 19918 6330 15679 6157 20710 15885 6443 6384 8308 2901 9783 10794 30503 12047 12450 15570 14212 18611 17843 15102 7778 20806 11283 9947 GLUCOSE (M+NA)+ 10301 41743 5820 122571 31670 31027 415302 832350 60201 8559 110805 514975 116605 4653 5887 11905 1855 4627003 3599582 12171 52656 187175 821409 GLUTARYLCARNITINE (*) (M+H)+ 1216022 437486 450766 554720 659272 4805949 8404881 2262159 753033 4165897 10800000 543812 417234 5321069 5525346 385186 229580 1404981 15600000 GLYCEROL MYRISTATE (M+NA)+ 27020 13972 14205 24479 15437 12056 8042 7277 6984 7397 5709 19145 97332 117508 43990 49562 26564 23293 12718 9376 7015 6500 227029 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 2232 10297 746140 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 5522 506915 GLYCOCHOLIC ACID (M+H)+ 3809 15988 2736 12975 4808 36536 45866 47978 28694 6504 10260 14222 3288 13339 20537 14507 10823 6523 12721 84934 57645 5116 17195 3296622 GLYCOCHOLIC ACID (M+H)+[-H2O] 4780 7448 19473 21824 12924 4068 8569 4869 5001 5323 41614 30153 9204 1596426 GLYCOCHOLIC ACID (M+NA)+ 20419 14414 21689 8536 56712 28857 2213674 HEXANOYLCARNITINE (*) M+ 64099 91856 66965 143663 44999 155264 493663 155886 109787 63224 76209 24063 104761 109224 88609 69368 48677 32556 107893 233974 53797 146055 133808 HOMOSERINE (M+NA)+ 28374 9300 12573 7974 34487 22450 13452 9571 3375 5748 12139 9020 8084 5475 4432 12273 8404 25897 HYPOXANTHINE (M+H)+ 8029474 17700000 6391076 15100000 11300000 13600000 25900000 18000000 16800000 15700000 19300000 1798904 10300000 14800000 10100000 12800000 11600000 1341512 5725753 7547209 5506578 18000000 HYPOXANTHINE (M+NA)+ 463643 341308 439967 447457 227727 550746 412261 808533 544895 261294 989892 654397 604188 874231 76105 649262 1599820 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 52917 15947 357628 4798 16551 3856 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 85473 33566 635951 4233 1106 10979 37675 11449 2065 INDOLE-3-ACETIC ACID (M+H)+ 2608 11410 5116 45953 10449 2779 3290 10249 43574 9550 16480 233648 120981 113255 64899 22689 5785 42991 2943 INOSINE 5'-PHOSPHATE (M+H)+ 15515 5183 123588 21844 20203 8937 24343 26501 26802 16727 41356 5615 29880 ISOLEUCINE (M+H)+ 79500000 125000000 88300000 107000000 64100000 105000000 133000000 133000000 126000000 118000000 98100000 119000000 87200000 108000000 123000000 105000000 114000000 105000000 58400000 87600000 112000000 83100000 116000000 120000000 ISOLEUCINE (M+NA)+ 196193 260028 297661 147619 177149 252832 239359 248193 219710 257916 249697 227814 197041 285562 277474 269610 298918 284193 116272 165413 188795 473707 251264 138674 ISOVALERYLCARNITINE (*) (M+H)+ 1246514 1189562 599575 1084060 245456 582554 623860 691531 478687 508183 329949 470527 664224 892705 539339 319638 187015 531963 556983 150941 265718 KYNURENIC ACID (M+H)+ 42575 38429 124062 15987 6498 12777 2039 9927 3506 16060 206921 180838 195117 237750 205451 11246 148318 5660 KYNURENINE (M+H)+ 258616 1485756 1109597 306343 102635 161699 1267035 564665 491711 314046 267902 321092 205463 335422 575749 397885 447560 383555 326146 306811 596266 127699 841753 673164 L-ARGININE (M+H)+ 64056 210837 100015 90929 83275 126846 186782 127063 117330 113077 122613 78890 19789 25762 117523 52769 325049 250750 143649 168853 L-ARGININE (M+NA)+ 87942 5115 36292 36467 42919 44698 32156 48782 48274 65362 33846 40580 55468 55191 52232 39833 45493 19159 63129 18825 76141 39459 L-HISTIDINE (M+H)+ 26337 54554 13738 77541 32147 20690 69675 96809 58356 27458 45801 53812 12663 23857 37947 26130 12821 47516 20779 23658 141354 34804 3715 109719 L-HISTIDINE (M+NA)+ 9781 34979 10384 28486 7560 22398 58254 71640 52138 27748 20658 29466 24233 20371 26283 13189 17020 22796 15352 16245 64612 9985 39263 85947 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 2767683 1968554 2912219 1824245 3394660 2711740 2072509 1799370 2063390 2585307 2881933 2389215 2471523 2764113 2309653 2939896 2620430 4704915 3983567 3360233 2215387 4131532 2651690 1856218 LEUKOTRIENE B4 (M+NA)+ 9682 6180 22598 15069 14838 1959 4927 2533 1612 13700 LEVORPHANOL (M+H)+ 47362 130016 200270 17802 22946 108974 11153 36925 122947 198665 100528 245144 351477 33842 38259 22471 30842 LUMICHROME (M+H)+ 1000 1719 2616 1273 5331 1322 1675 1132 1364 7058 8723 LYSINE (M+H)+ 410217 896870 261039 1353926 228743 592641 1195457 1503702 1030790 760677 648492 826313 322589 517136 922118 462106 695520 696886 216681 300183 1433445 173376 806764 1168320 LYSINE (M+NA)+ 106057 274851 69543 387010 50541 162376 335269 489684 261345 207679 180927 215796 76952 118821 255878 121030 176746 151541 34667 72839 312556 49462 183835 251750 MALIC ACID (M+NA)+ 67273 10248 10833 32502 29315 MANNITOL (M+NA)+ 8878 29033 26838 18316 38275 12556 22087 534460 58074 METHIONINE (M+H)+ 5544986 7480482 7245704 9896352 174223 10100000 16800000 23600000 10600000 15800000 8001594 4018384 6262366 13600000 17700000 9319189 15600000 13700000 2589463 14200000 7714612 17800000 N-ACETYL-D-MANNOSAMINE (M+H)+ 210682 61675 48143 66557 29447 20309 30337 88291 80389 59934 81354 26727 50641 139818 36829 43574 8577 N-ACETYL-DL-METHIONINE (M+H)+ 60595 58285 97417 97168 43351 88864 184063 297909 108694 129312 62167 29102 76558 128605 162698 82563 122821 115934 41926 62603 263328 71788 102218 282869 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 14082 14930 25013 25263 11457 26615 50642 87989 27075 39156 17208 6146 21136 38751 47046 20340 39193 34486 13561 16665 70798 18659 29460 65699 N-ACETYL-DL-SERINE (M+H)+[-H2O] 369627 705601 249283 863490 911144 736269 833491 673398 864495 607225 936616 686891 600996 855327 522075 936956 692577 924849 525746 617513 635528 N-ACETYL-L-LEUCINE (M+H)+ 52345 82360 56153 24912 2076 73737 31717 37319 5956 13204 24688 33870 48378 35410 25151 32913 14106 26878 N-ACETYL-L-PHENYLALANINE (M+H)+ 24305 11993 35097 28703 15288 5085 28777 47974 29861 5909 11748 27068 45278 10707 12999 7806 6009 7615 13086 2667 12726 7534 N-ACETYLNEURAMINIC ACID (M+H)+ 132209 12213 13678 128547 217431 23228 23949 892273 5770 9814 71868 195307 37216 7411 2691 30012 25497 1429 48218 18753 NAD (M+H)+ 33686 24332 23790 21458 92135 93995 82320 38934 39621 70277 41423 49428 59049 23015 44909 24723 28527 14202 37726 5404 108874 164546 NICOTINIC ACID (M+H)+ 568143 760218 594467 745562 880450 30785 1361757 45103 578017 1314873 792424 760334 505268 670758 651251 518613 147208 OCTANOYLCARNITINE (*) (M+H)+ 28615 75581 23257 78399 14211 32667 93506 381939 83319 50803 25539 40766 15267 51195 61007 37280 42145 18816 14224 34172 77327 12278 58911 66266 OLEAMIDE (M+H)+ 46134 59003 20971 49871 40547 108159 405662 63771 209045 707744 478253 999529 91914 97811 258251 130345 34271 288455 1805956 318058 1355877 53688 412255 407980 OLEIC ACID (M+H)+ 4200 9619 7052 5770 6915 3620 4646 8694 3892 4618 4399 3705 5452 3046 15984 9115 7682 9044 16610 4001 18973 3351 2021 OLEOYL-GLYCEROL (M+H)+ 19631 4121 12281 19697 25240 30645 13613 10156 6468 13806 9505 26335 157940 158501 50039 98844 107191 48274 35170 17523 122587 OLEOYL-GLYCEROL (M+NA)+ 468284 210237 221938 582611 504759 1014572 291207 677879 151900 69871 193517 170549 748945 4095694 6617669 1146312 3571455 1509535 1273696 374269 550344 27959 83901 3324757 ORNITHINE (M+H)+ 160886 267819 130194 193789 93505 193506 318717 296945 256442 218666 170898 162595 120181 187208 240404 158975 195188 165567 41912 49623 267452 46510 136441 243564 PANTOTHENIC ACID (M+H)+ 367711 399688 444110 290840 42607 91863 113577 299266 180100 171000 124238 197112 176572 180547 232268 172995 192705 151504 59032 227811 237152 18800 84214 221901 PROLINE (M+H)+ 888297 2270415 75550 5682236 6136106 3399 92347 98466 1752 2666 64033 3636416 67938 86212 1110 65200 2923 12920 1217208 104101 3353724 45940 95515 PROLINE (M+NA)+ 4494 10521 3601 6890 5054 10682 9681 7416 6276 6223 7044 3144 4919 7628 3796 4164 3282 8100 170470 4666 8217 PROSTAGLANDIN E2 (M+H)+ 14004 9963 17753 15933 273541 90738 9197 8861 39061 PROSTAGLANDIN E2 (M+H)+[-H2O] 3585 15356 20308 34699 6183 7519 7568 1902 2181 4195 8371 2316 7790 PROSTAGLANDIN E2 (M+NA)+ 8979 1344 7905 19161 17585 14947 3504 6483 9157 12536 14008 3520 1878 1810 7953 8305 9539 PURINE (M+H)+ 49778 78267 562027 PYRIDOXINE (M+H)+ 23591 56523 RAFFINOSE (M+NA)+ 13243 1212 69080 4091 64263 175602 1441 228788 207701 1370 57712 SEBACIC ACID (M+H)+[-H2O] 1251 5074 5062 1294 1646 1824 2440 5039 1168 6622 233664 7801 1310 SEBACIC ACID (M+NA)+ 2610 2035 3135 5286 1957 1891 3301 3719 4947 1873 4529 1078 4769 1682 5588 10607 522092 9034 992 SPERMIDINE (M+H)+ 551306 213344 410937 113739 383981 244441 74522 210864 57187 72590 88789 202593 643877 276997 172224 276938 74419 25905 39317 11050 31153 18006 40329 STACHYOSE (M+K)+ 123774 24320 90140 57355 52753 353961 153676 87475 85856 93550 61798 46003 98516 77837 104158 68868 55314 64225 58167 77671 37356 STACHYOSE (M+NA)+ 201664 23379 99573 81430 93559 171453 512128 226041 140726 143870 467930 578584 190849 148989 103129 137783 87629 103129 103108 161303 102839 190617 68148 SUCROSE (M+NA)+ 1268355 969609 349057 39342 1664 241775 3250 3399 TAUROCHENODEOXYCHOLIC ACID (M+H)+ 4536 7244 5993 1965 2959 19504 TAUROCHOLIC ACID (M+H)+[-H2O] 4197 5437 4689 19312 275674 THEOBROMINE (M+H)+ 1562900 152866 192541 329794 432592 579316 216552 1362997 172844 149964 159702 579655 572396 191913 555774 312947 159533 257085 406264 THYMIDINE (M+H)+ 169757 513508 142931 256312 THYMINE (M+H)+ 1355037 1388970 2017137 1774861 418364 563482 649729 370062 524263 1954583 846351 1082605 1130901 867394 636911 200900 317450 66860 984643 TRYPTOPHAN (M+H)+ 11200000 22700000 14200000 19300000 6577698 20000000 36600000 46900000 32100000 28000000 23700000 28500000 21300000 19300000 27000000 18100000 22500000 17000000 6154955 14100000 39700000 15300000 25600000 33500000 TRYPTOPHAN (M+NA)+ 64510 53103 65406 50525 88869 78193 95727 86765 84303 109214 86700 72066 73038 78079 78594 87203 89669 50050 68371 106834 140933 88310 61442 TYROSINE (M+H)+ 5777353 3203728 6286720 15200000 2050650 546638 5684928 352504 348634 16500000 12600000 8617460 10200000 8938044 10900000 7504981 188808 35300000 24700000 9589650 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 3582 1280 1323 6009 14046 8607 3590 3365 2610 6026 3645 6379 5995 UROCANIC ACID (M+H)+ 135249 61066 307846 120057 17091 22415 112428 68947 39846 57565 51502 56787 86722 73578 46534 VALINE (M+H)+ 14900000 19300000 16100000 8410300 11900000 22400000 25900000 15100000 18200000 8729682 10500000 12900000 19300000 19600000 16700000 27900000 5144651 11500000 8459781 13500000 XANTHINE (M+H)+ 2754714 3346688 2811905 5079788 1090826 2274475 1715553 1083967 1968333 3059523 2020546 3127941 1647036 3267391 2781988 2807268 2749845 2481222 1553582 2329667 1279470 4048324 XANTHOSINE (M+H)+ 301030 291224 342306 247377 54518 81406 170145 206307 280381 99723 128692 206357 229422 244594 202494 111923 103021 67114 189002 276391 115158 301657 195513 ZEATIN [ISTD] (M+H)+ 648887 548337 792608 493098 737631 601083 544085 423427 531729 663150 670712 624037 665172 658253 590517 758344 666442 961026 975955 895225 654571 1047046 692775 552454 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-METHYLXANTHINE (M+H)+ 166.0475 2.43 80220 16:0 LYSO PC (M+H)+ 495.3333 22.32 460602 16:0 LYSO PC (M+NA)+ 495.3337 22.32 460602 16:0-18:0 PC (M+H)+ 761.5839 25.39 18631368 16:0-18:0 PC (M+NA)+ 761.5859 25.41 18631368 18:0 LYSO-PE (2M+NA)+ 481.3236 22.72 9547068 18:0 LYSO-PE (M+H)+ 481.3198 22.71 9547068 18:0 LYSO-PE (M+NA)+ 481.3213 22.72 9547068 20:0 LYSO PC (M+NA)+ 551.3943 22.94 24779473 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3523 22.85 65094 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 359.2659 15.98 71464535 3-METHYLXANTHINE (M+H)+ 166.0522 2.43 70639 5'-METHYLTHIOADENOSINE (M+H)+ 297.0915 4.45 439176 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0868 1.76 439280 5-OXOPROLINE (M+H)+ 129.0402 1.18 7405 6-HYDROXYNICOTINIC ACID (M+H)+ 139.0258 1.84 72924 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.061 3.05 1983 ACETYLCARNITINE (M+H)+ 203.1132 0.98 18230 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0627 0.98 6083 ALPHA-TOCOPHEROL (M+H)+ 430.3793 24.44 14985 AZELAIC ACID (M+H)+[-H2O] 188.1062 10.58 2266 AZELAIC ACID (M+NA)+ 188.1055 10.58 2266 BILIVERDIN (M+H)+ 582.251 18.54 5280353 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2785 23.12 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2782 23.12 8343 CADAVERINE (M+H)+ 102.1157 0.56 273 CAFFEINE (M+H)+ 194.0841 5.86 2519 CARNITINE (M+H)+ 161.103 0.69 10917 CARNOSINE (M+H)+ 226.1063 0.67 439224 CHOLESTEROL (M+H)+[-H2O] 386.355 24.52 5997 CHOLINE M+ 104.1079 0.67 305 CITRIC ACID (M+NA)+ 192.0259 1.04 311 CITRULLINE (M+NA)+ 175.0953 0.7 9750 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+ 488.1048 0.6 13804 D-GALACTOSAMINE (M+H)+ 179.0778 0.68 3034366 DECANOIC ACID (2M+NA)+ 172.147 22.78 2969 DEOXYCHOLIC ACID (M+NA)+ 392.2925 21.66 222528 DESMOSTEROL (M+H)+[-H2O] 384.342 24.13 439577 DETHIOBIOTIN (2M+H)+ 214.1282 8.32 445027 DETHIOBIOTIN (M+H)+ 214.1318 8.16 445027 DGDP (M+H)+ 427.027 1.19 439220 EICOSADIENOYLCARNITINE (*) (M+H)+ 451.3727 21.57 71464509 ELAIDIC ACID (M+H)+ 282.2569 22.94 637517 ETHANOLAMINE PHOSPHATE (M+H)+ 141.0218 0.69 1015 FLUCYTOSINE (M+H)+ 129.0345 0.72 3366 GAMMA-LINOLENIC ACID (M+NA)+ 278.2235 22.87 5280933 GLUCOSE (M+NA)+ 180.0635 0.7 5793 GLUTARYLCARNITINE (*) (M+H)+ 275.1374 1.86 53481622 GLYCEROL MYRISTATE (M+NA)+ 302.2473 22.15 79050 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 449.3144 20.54 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ 449.3143 20.53 9548796 GLYCOCHOLIC ACID (M+H)+ 465.3091 18.75 10140 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3092 18.75 10140 GLYCOCHOLIC ACID (M+NA)+ 465.3093 18.74 10140 HEXANOYLCARNITINE (*) M+ 260.1881 7 3246939 HOMOSERINE (M+NA)+ 119.0578 0.67 12647 HYPOXANTHINE (M+H)+ 136.04 1.13 790 HYPOXANTHINE (M+NA)+ 136.0366 1.07 790 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 236.1058 12.85 10444113 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 236.1052 12.85 10444113 INDOLE-3-ACETIC ACID (M+H)+ 175.064 8.25 802 INOSINE 5'-PHOSPHATE (M+H)+ 348.0497 1.01 8582 ISOLEUCINE (M+H)+ 131.0944 1.55 6306 ISOLEUCINE (M+NA)+ 131.0932 1.55 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1617 4.52 169235 KYNURENIC ACID (M+H)+ 189.0428 4.89 3845 KYNURENINE (M+H)+ 208.0859 2.18 161166 L-ARGININE (M+H)+ 174.1125 0.67 6322 L-ARGININE (M+NA)+ 174.1124 0.65 6322 L-HISTIDINE (M+H)+ 155.0695 0.67 6274 L-HISTIDINE (M+NA)+ 155.069 0.67 6274 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0851 3.55 16217285 LEUKOTRIENE B4 (M+NA)+ 336.2334 20.81 5280492 LEVORPHANOL (M+H)+ 257.1731 7.21 5359272 LUMICHROME (M+H)+ 242.0826 10.84 5326566 LYSINE (M+H)+ 146.1056 0.58 5962 LYSINE (M+NA)+ 146.1054 0.6 5962 MALIC ACID (M+NA)+ 134.0198 0.83 222656 MANNITOL (M+NA)+ 182.0779 0.7 6251 METHIONINE (M+H)+ 149.0487 1.02 6137 N-ACETYL-D-MANNOSAMINE (M+H)+ 221.0883 0.76 53477792 N-ACETYL-DL-METHIONINE (M+H)+ 191.0616 3.95 448580 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] 191.0618 3.94 448580 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0525 0.95 65249 N-ACETYL-L-LEUCINE (M+H)+ 173.105 7 75619 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.0902 7.53 74839 N-ACETYLNEURAMINIC ACID (M+H)+ 309.1103 0.74 444885 NAD (M+H)+ 663.1099 1.06 5893 NICOTINIC ACID (M+H)+ 123.0297 1.06 938 OCTANOYLCARNITINE (*) (M+H)+ 287.2098 11.73 123701 OLEAMIDE (M+H)+ 281.272 22.66 5283387 OLEIC ACID (M+H)+ 282.2556 22.54 445639 OLEOYL-GLYCEROL (M+H)+ 356.2932 22.71 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2939 22.72 5319879 ORNITHINE (M+H)+ 132.0897 0.58 6262 PANTOTHENIC ACID (M+H)+ 219.1125 3.17 6613 PROLINE (M+H)+ 115.0637 0.64 145742 PROLINE (M+NA)+ 115.0634 0.6 145742 PROSTAGLANDIN E2 (M+H)+ 352.2235 16.71 5280360 PROSTAGLANDIN E2 (M+H)+[-H2O] 352.2284 16.66 5280360 PROSTAGLANDIN E2 (M+NA)+ 352.2273 16.67 5280360 PURINE (M+H)+ 120.0437 1.32 1044 PYRIDOXINE (M+H)+ 169.0745 1.11 1054 RAFFINOSE (M+NA)+ 504.1667 0.73 439242 SEBACIC ACID (M+H)+[-H2O] 202.1209 12.82 5192 SEBACIC ACID (M+NA)+ 202.1211 12.81 5192 SPERMIDINE (M+H)+ 145.1577 0.55 1102 STACHYOSE (M+K)+ 666.2235 0.73 439531 STACHYOSE (M+NA)+ 666.2204 0.73 439531 SUCROSE (M+NA)+ 342.1144 0.72 5988 TAUROCHENODEOXYCHOLIC ACID (M+H)+ 499.2966 20.09 387316 TAUROCHOLIC ACID (M+H)+[-H2O] 515.2923 18.08 6675 THEOBROMINE (M+H)+ 180.0648 3.45 5429 THYMIDINE (M+H)+ 242.0941 2.58 5789 THYMINE (M+H)+ 126.0429 1.72 1135 TRYPTOPHAN (M+H)+ 204.0889 3.55 6305 TRYPTOPHAN (M+NA)+ 204.0906 3.55 6305 TYROSINE (M+H)+ 181.0708 1.33 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ 607.0797 0.86 23724461 UROCANIC ACID (M+H)+ 138.0411 0.99 736715 VALINE (M+H)+ 117.0779 0.91 6287 XANTHINE (M+H)+ 152.0312 1.25 1188 XANTHOSINE (M+H)+ 284.0778 2.28 64959 ZEATIN [ISTD] (M+H)+ 219.1127 3.87 449093 METABOLITES_END #END