#METABOLOMICS WORKBENCH jburgess_20160610_072740 DATATRACK_ID:644 STUDY_ID:ST000420 ANALYSIS_ID:AN000662 PROJECT_ID:PR000329 VERSION 1 CREATED_ON July 14, 2016, 12:34 pm #PROJECT PR:PROJECT_TITLE NIST SRM Smoker non-Smoker Urine Comparison PR:PROJECT_TYPE Comparison PR:PROJECT_SUMMARY This study is a test of the untargeted metabolomics approach to studying samples PR:PROJECT_SUMMARY from exposure studies. The samples are NIST standard SRM 3672 for pooled urine PR:PROJECT_SUMMARY of smokers and SRM 3673 for pooled urine of non-smokers. A broad spectrum GCMS PR:PROJECT_SUMMARY approach was used in this study. PR:INSTITUTE RTI International PR:DEPARTMENT Discovery Sciences PR:LAST_NAME Burgess PR:FIRST_NAME Jason PR:ADDRESS 3040 Cornwallis Rd, RTP, NC, 27609, USA PR:EMAIL jpb@rti.org PR:PHONE 919-541-6700 PR:FUNDING_SOURCE NIEHS #STUDY ST:STUDY_TITLE NIST SRM Smoker non-Smoker Urine Comparison ST:STUDY_SUMMARY This study is a test of the untargeted metabolomics approach to studying samples ST:STUDY_SUMMARY from exposure studies. The samples are NIST standard SRM 3672 for pooled urine ST:STUDY_SUMMARY of smokers and SRM 3673 for pooled urine of non-smokers. A broad spectrum GCMS ST:STUDY_SUMMARY approach was used in this study. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery Sciences ST:LAST_NAME Burgess ST:FIRST_NAME Jason ST:ADDRESS 3040 Cornwallis Rd, RTP, NC, 27609, USA ST:EMAIL jpb@rti.org ST:PHONE 919-541-6700 #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 - N3672-01 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-02 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-03 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-04 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-05 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-06 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-07 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-08 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-09 Group:smoker SUBJECT_SAMPLE_FACTORS - N3672-10 Group:smoker SUBJECT_SAMPLE_FACTORS - N3673-01 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-02 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-03 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-04 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-05 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-06 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-07 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-08 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-09 Group:nonsmoker SUBJECT_SAMPLE_FACTORS - N3673-10 Group:nonsmoker #COLLECTION CO:COLLECTION_SUMMARY Typical Urine Collection Procedure #TREATMENT TR:TREATMENT_SUMMARY none #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Aliquots of 200 µL human urine were mixed with 20uL of urease suspension placed SP:SAMPLEPREP_SUMMARY on Thermomixer for 1 hour at 37°C on 1400rpm. Then added 1.7mL of methanol, SP:SAMPLEPREP_SUMMARY vortexed for 5 minutes, centrifuged for 10 minutes on 14,000 rpm at 4°C. 1.5 mL SP:SAMPLEPREP_SUMMARY of the supernatant was transferred to new individual 2 mL Eppendorf tubes and SP:SAMPLEPREP_SUMMARY dried completely under nitrogen flow. Placed on vacuum centrifuge for 30 min to SP:SAMPLEPREP_SUMMARY ensure complete dryness. Formation of methoximes by adding 10µL of 40mg/mL MeOx SP:SAMPLEPREP_SUMMARY in pyridine to each sample. Placed onto Thermomixer for 90 min at 30⁰C. Then SP:SAMPLEPREP_SUMMARY FAME retention index markers and MSTFA added to each sample for derivatization SP:SAMPLEPREP_SUMMARY step. Samples returned to Thermomixer for 45 min at 70⁰C. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:FLOW_GRADIENT constant CH:FLOW_RATE 1ml/min CH:INJECTION_TEMPERATURE 250C CH:RETENTION_INDEX FAMES retention index C8-C30 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus 4D GCxGC TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples N3672-01 N3672-02 N3672-03 N3672-04 N3672-05 N3672-06 N3672-07 N3672-08 N3672-09 N3672-10 N3673-01 N3673-02 N3673-03 N3673-04 N3673-05 N3673-06 N3673-07 N3673-08 N3673-09 N3673-10 Factors Group:smoker Group:smoker Group:smoker Group:smoker Group:smoker Group:smoker Group:smoker Group:smoker Group:smoker Group:smoker Group:nonsmoker Group:nonsmoker Group:nonsmoker Group:nonsmoker Group:nonsmoker Group:nonsmoker Group:nonsmoker Group:nonsmoker Group:nonsmoker Group:nonsmoker phosphate 2317105 1302996 1053526 2057265 1944463 2318748 1322872 832789 1021442 1652131 1954750 587681 1727931 2260909 2383155 1887648 2233704 604313 2292593 1510730 stearic acid 614460 371348 486708 515815 401727 449260 516892 337897 562722 560139 494692 454878 477036 381236 476532 464294 437136 292889 483999 430186 z dioctylphtalate 7308 6628 8059 7552 7839 8506 7694 5462 8187 7864 8370 7706 7705 6313 6840 7993 7406 5018 7739 6923 glycine 50096 39497 46038 42898 48263 50635 42731 38502 41279 45732 16410 343509 127142 158715 245963 171183 131562 138208 165270 232924 z mstfa artifact 725507 1431732 1315655 1953723 876955 1277164 1508048 1024305 989114 999681 1940474 83667 350322 150382 73932 349560 534149 102523 237166 70255 glycerol 198485 208678 201573 202478 199855 50387 210176 215577 209952 163330 158526 134451 135278 136033 135889 136689 134255 138437 136544 136595 hexose pertms nist 386184 203498 611701 808513 1077250 406505 721154 1698844 3027016 523045 1500863 1794184 1107189 1007437 2703739 909715 1068605 1966264 2756506 1410752 2-hydroxypyridine 34230 39384 40125 40939 34623 32065 42613 32647 36728 39695 15400 16654 18482 17908 17299 20270 19320 14688 19216 16556 oxoproline 1280972 1463788 1583113 1632079 1535886 1683464 1654557 1241263 1443203 1546396 355178 323618 467420 434424 448577 526721 465201 333747 465081 363314 benzoic acid 92997 119255 120902 138965 113852 112968 112453 98964 142680 138956 312641 47762 64333 44928 49019 74171 102119 41865 66955 46406 phthalate ester 35218 23686 25124 25586 27479 23537 26988 20753 36245 25418 18647 20602 14768 16436 9791 13617 15458 19934 18836 15851 citric acid 1375498 581854 1250225 1483682 1123233 1614676 1032780 711882 329736 847136 114273 1847140 792363 1467514 2174498 345052 298136 649976 522866 1953993 oleic acid 419 275 399 501 294 371 355 239 279 306 286 376 294 208 345 248 276 210 279 374 myristic acid 3880 3528 4648 4360 4287 4783 4417 2872 3612 4087 2256 1625 2130 2018 1993 2604 2219 1371 2322 1663 pelargonic acid 3692 3642 3920 3689 3847 3673 3303 3237 3951 3969 2927 3753 3208 3004 3525 3859 2928 2821 3432 3045 2-hydroxybutanoic acid 12403 13153 15772 15193 14487 15875 14886 12567 12989 12545 13885 12173 16825 16948 15116 19066 17702 13546 18029 13743 arachidiic acid 5541 3114 2391 3540 1373 3929 2484 2551 2873 3464 3325 1363 3279 2564 2948 2355 1458 1874 3011 2963 methyltetrahydrophenanthrenone2 nist 7243 4044 5263 6077 4620 4143 8082 4155 11342 5453 2470 5353 4277 3793 4436 5047 5246 4837 5437 6309 phthalic acid 18851 635654 20971 23969 16708 22729 23058 21672 623348 19931 93135 17902 13900 103051 15960 117841 12934 76937 107326 89636 heptadecanoic acid 7792 7761 7367 10100 7610 8855 7306 5087 10447 10654 5596 4392 9853 5005 5089 11437 9184 4405 12654 4635 isothreonic acid 4 163319 148796 187466 173302 180000 199411 176335 116455 143002 159570 94373 128964 183230 189268 202346 210237 176377 121318 198854 151415 alpha-ketoglutarate 25676 12697 22849 38999 16775 29646 19249 17758 7121 16598 982 10621 3980 5904 11238 2547 1382 3659 2500 10658 arabinose 312587 351564 474422 467939 349274 408894 423037 375616 356078 396361 74779 95345 86238 119488 123193 107975 90735 82527 93688 102333 hydroxylamine 1448 1418 1671 1703 1526 1698 1155 1335 1122 1424 252 587 1046 779 911 1331 1051 693 1039 887 glucose 1001305 1774062 948265 1819444 569584 1064598 765594 423462 515752 1017992 1895395 764374 831752 1837358 1816760 1569330 1777395 1984977 1822199 1996007 lactic acid 362621 408520 425673 446507 409470 483107 434473 422060 394623 412403 159798 198633 188139 194110 186143 357442 192892 185309 222665 232222 phenol 18429 22970 23726 23293 20662 19407 27815 23177 26382 23859 10495 6147 8962 8053 6486 11216 10238 7983 9606 6730 valine 68780 73128 83434 85562 65569 72518 78279 73098 60864 71612 39070 51506 64421 64894 66888 72797 60572 52171 59786 58821 caprylic acid 6283 6442 6516 2778 6792 6661 2722 5900 6607 6563 7484 8340 8181 8619 8610 7819 8536 8336 7876 8513 cyclohexylamine 1tms 1392 1608 1447 1695 1459 1514 1019 848 1036 1398 933 2209 1792 1136 1193 1266 940 1127 4980 1477 capric acid 8386 9200 10903 10781 9080 11155 9365 7933 8169 8388 1248 487 539 449 404 486 483 340 510 429 shikimic acid 178688 179191 199609 212453 192937 215037 210329 157253 157386 201194 29222 106158 29118 21473 22589 29529 27296 14784 25822 126904 salicylic acid 27279 30073 27617 30056 25242 26164 28185 27283 25791 28662 108925 91776 126274 120420 125989 147693 139650 95972 129999 101887 N-acetyl-L-aspartic acid 1 12453 13424 16195 17334 13278 14867 16440 12787 14055 15153 5397 4411 5277 5371 5088 6333 5363 4138 5257 4803 serine minor 18686 12228 18569 31495 15443 16261 16320 14224 12160 16135 6456 9530 8621 6210 9172 10746 6300 6490 9258 9305 glucose-6-phosphate major 94 54 93 48 71 83 27 21 89 4807 42 244 188 192 226 197 113 148 204 299 lysine 32377 29357 40097 39801 30201 38701 35057 28800 27734 30508 9531 78191 54028 62659 81573 48885 38688 55092 63097 68811 aspartate minor 6385 7317 7528 8327 7384 9509 7476 7244 8179 7805 1417 1006 1206 1717 1013 751 528 790 674 964 chlorogenic acid major 241 199 278 269 260 218 284 203 220 267 80 62 78 80 72 95 131 78 135 144 uric acid 213967 286485 226852 424057 100436 421970 342393 218940 395510 249618 164421 236147 492765 240367 499986 440470 301369 93313 237903 258147 serine 114400 106410 135563 99863 117785 133832 108696 84893 87879 103984 25276 118218 115338 138823 149404 164445 127395 97811 139459 136306 threonine 47296 48965 60689 57107 42569 57401 50450 44014 41062 45677 10519 24837 29530 29680 28781 32679 25856 20086 28719 28238 ribitol 181088 180891 136921 232230 174386 225846 223656 104520 184228 209057 56302 51633 67402 38807 66456 339094 332354 36610 275652 40269 glucose-6-phosphate minor 4136 4101 5188 5322 4720 5244 4774 52 58 72 1379 71 84 50 1392 2097 46 25 48 62 octadecanol 481 286 376 444 283 352 437 256 297 319 522 343 393 330 335 339 317 248 336 313 tyrosine 242776 232621 289815 319055 239670 267340 285769 219302 210869 258222 119521 137276 195247 177739 196845 248440 214445 133119 185558 172095 glyceric acid 72198 69051 82987 76748 84098 85611 81842 49456 70102 77990 57636 79777 101769 98279 108677 119132 92735 68258 102715 84365 fructose 2 122859 88537 115849 122387 122404 118147 112195 89926 91090 152778 59948 59551 73653 67940 64811 89808 87851 59497 77079 59959 fructose 293057 232586 327091 208326 280531 164487 291528 111359 194046 254907 48051 78938 152276 75140 99694 184199 150710 83181 56253 104215 maleimide 11037 11447 10450 14901 13457 12302 11036 10910 10843 12265 4583 4631 10726 8347 6123 15923 13402 10118 12941 5917 1-monopalmitin 107 116 72 94 66 85 143 50 90 100 72 108 95 75 77 92 64 89 103 79 leucine 108186 117448 135786 101551 110857 109050 134854 118135 112660 120122 49129 13321 14423 13461 15772 11449 10397 16585 7045 15461 proline 19659 24099 25665 21814 24262 22992 25794 19763 21937 23215 9955 15201 21256 19629 18774 29391 22528 16278 26814 16979 tryptophan 137616 128575 167880 177696 132335 147909 155285 123394 120670 141951 58679 78551 97607 87525 97226 118611 105764 68284 101164 91537 histidine 2 474590 455142 603547 592574 454862 568925 517267 436474 411848 462511 109348 246992 304780 299567 316859 384152 346064 250863 306613 309844 isoleucine 25722 27487 30519 28574 24961 27963 29462 26792 23900 26489 12805 20707 27147 25115 25505 32033 27083 19725 27552 22801 cystine 7679 3355 6772 6879 4966 8743 5088 4076 2918 4583 750 10377 5841 7051 11475 5878 2375 5031 5494 11459 glutamine 3TMS major 134449 136647 171915 164876 137265 175032 149588 156447 130775 126299 29980 71101 96873 93708 98168 109607 103021 71785 97144 79583 sorbitol 645840 652491 735857 756064 695156 739343 739887 622573 651346 711311 485760 402860 588762 372424 619336 675897 151070 283501 526594 429487 trans-4-hydroxy-L-proline minor1 21998 21372 24683 22790 26004 29372 24485 3668 26768 25603 3413 3575 3125 2376 2836 3227 2749 2486 3210 3737 aminomalonic acid 401074 393506 459678 424676 479266 555011 450385 294514 489105 487142 49089 45235 56573 81833 57860 44942 30371 34005 34874 54327 n-methylalanine 21005 31979 24257 26667 18996 22615 24730 22817 16594 20475 10515 15080 19480 20073 21106 20058 16561 16453 17733 17790 4-hydroxypyridine 10148 9193 10998 10864 9428 10028 10494 7655 9681 10937 4188 2754 3530 3071 2864 4110 3835 2467 3779 2917 pseudo-uridine 968490 965265 1181221 1240703 1087392 1196118 1143824 864552 1043407 1158042 326026 272229 385979 340637 360104 483326 409686 258305 406841 319148 pentadecanoic acid 454 408 577 633 370 547 541 356 366 500 806 1508 1908 1761 1618 2389 1730 1186 1953 1496 glycolic acid 193587 204306 219666 220609 218412 230630 209462 183306 201101 202936 72181 83586 107198 119092 107414 130516 101705 84430 118339 96536 behenic acid 496779 483826 489377 509274 497566 488089 487830 493619 489994 507390 518997 100452 502949 352565 302789 471221 475393 281490 437871 172815 isothreonic acid 2 404508 387598 465598 428226 450816 511358 429347 296351 384956 417517 98082 139029 190212 189594 204152 216544 172647 119924 189596 158511 xylose 2 469023 594425 658095 690571 574318 566736 634646 533958 570551 556300 206671 217308 212848 190133 255633 232437 198313 183783 203080 236180 succinic acid 465812 416061 523499 534610 504874 562302 508835 381230 444087 527324 130749 137660 187525 201339 230848 242509 161794 149501 230326 154939 n-acetyl-d-hexosamine 2 9240 8799 10491 9577 10138 13242 9738 6269 8620 8697 4134 10843 10256 9951 11013 9551 5712 5126 10386 11826 pantothenic acid 3267 3721 4347 4451 3262 4051 5227 4232 4436 3783 3499 3130 4777 4244 3935 38721 3785 1874 4118 3846 phenylacetic acid 1541 1323 1485 1300 1445 1245 1580 1384 1558 1356 1641 1023 1496 1157 1155 1344 2058 914 1541 1284 alanine 639808 713304 772779 740101 552520 670342 563840 676980 466699 534878 152746 348291 414115 488982 421514 444966 314075 334381 386542 406932 asparagine dehydrated 76312 77546 96981 90782 80977 100591 86852 69741 65860 82751 19894 22966 47844 41070 37953 53150 51447 28110 33954 27251 uracil 28624 29575 33858 34122 30862 33890 33785 28095 31477 33553 23232 21822 27487 26714 29277 34580 28715 21586 29669 25166 2-hydroxyglutaric acid 27578 23263 28375 32521 26929 30850 28570 20554 22109 26363 4731 5163 9446 9118 9854 10340 8128 6787 9202 8534 fumaric acid 9036 5330 7394 10170 8659 8749 8095 5893 5797 9084 1848 5842 7519 8211 8552 7024 4825 5249 7010 7387 methylmaleic acid 5389 7655 7309 6089 7057 7962 5959 7506 6651 7378 2543 3381 3185 4578 5425 6055 5600 5471 5932 5530 valine 1tms 339 128 330 413 287 289 417 196 340 248 235 281 169 78 146 461 402 457 460 265 asparagine minor 13307 15405 17182 17144 15589 17646 17540 12478 15529 16228 7105 6141 8906 7871 7441 9737 8643 6290 7612 6905 malonic acid 17817 17521 18375 27349 15929 17313 19443 17707 16420 19859 6061 9072 8896 11006 12157 9205 10014 14612 9438 14194 4-hydroxybutyric acid 1330 1343 1449 1521 1449 1493 1620 1208 1319 1490 562 473 611 601 649 758 651 472 696 541 2-deoxytetronic acid nist 93998 93408 114453 117212 103308 118626 112016 83023 97614 109210 49786 49030 68406 64827 70832 80441 65920 47353 68386 56278 itaconic acid 288801 85200 81888 343780 45492 78139 338816 52896 292927 63260 96403 38084 26848 35292 137387 41661 36955 31797 42912 45214 catechol (likely) 1512 1341 1603 1729 1484 1668 1890 1379 1408 1550 1236 1003 822 777 962 1047 1001 766 1001 1074 hexanedioic acid, bis(2-ethylhexyl) ester nist (likely) 29664 8082 16521 26019 13232 14882 18295 9202 6620 10943 17235 16305 27188 12455 11379 5732 3611 5751 6864 8393 myo-inositol 52273 50066 54694 52947 64988 62420 61434 35497 54110 51375 24659 333234 303445 310134 391173 389901 313896 204074 375838 334832 glucose 2 312915 293326 354118 368693 293375 372906 345213 260422 301582 319701 995315 568975 940186 941986 933893 630164 688327 968964 933591 792460 mannose 32053 31255 44897 44964 33885 38878 41664 32397 34010 43314 9896 33777 969501 11579 11846 944431 942313 6911 984908 1010712 azelaic acid 3621 3006 3729 4117 3637 4277 4350 3217 2985 3512 1569 1572 1922 1645 1717 1824 1731 1231 1757 1549 epsilon-caprolactam (likely) 251053 217910 254685 262524 232164 221964 238124 224660 156606 237762 202381 220093 178946 234336 218178 163019 121281 175077 144713 227126 lactobionic acid 1 2326085 2341293 2287857 2296574 2301256 2309202 2307528 653825 2329583 2309895 2367857 696494 2335996 2184767 2072243 2313019 399671 1603506 2306615 1181011 possible sucrose 3030128 3152001 650088 1988875 2948270 2985133 3040156 3006909 2986625 1513725 2035775 569948 2288236 2086990 1963027 1818673 1995511 1813357 2430783 1066813 enolpyruvate nist 104235 130695 150324 116583 126315 133643 150429 114843 109295 151617 41765 22189 128579 146290 51297 133610 125058 103484 170454 30373 glutaric acid 5422 4545 3398 6198 5652 4990 5964 3294 2137 5974 1305 1576 5498 1702 3992 5912 4391 3860 5181 2529 3,4-dihydroxycinnamic acid 1126 1398 1465 1308 1551 1791 1206 1175 1517 1446 827 881 1090 1114 930 1187 1213 722 1076 1140 N-acetyl-L-aspartic acid TMS3 10919 7703 12663 13229 9580 12549 12031 9419 3355 8284 1195 5014 2638 4958 6040 1945 1673 2833 1766 5640 2-deoxyerythritol 103461 106066 126967 126794 113462 126548 126521 100027 117114 123610 63503 61393 81634 76604 89461 98528 85609 59759 90198 65931 3-hydroxybenzoic acid (likely) 4047 6157 5499 4940 5127 5197 4850 4555 5312 5638 7214 1620 2457 2376 2423 3696 4286 2443 3388 2112 threose 3240 2432 2688 3155 3492 2393 4903 1264 3534 4011 3214 700 625 759 1152 664 809 1065 983 1520 hippuric acid 2tms 5479726 5456584 6280403 6652028 5966716 6672040 6510021 4531635 4669354 6153056 1913227 2953786 3350577 3918548 4320043 4249966 3419700 2948646 3692828 3550582 citraconic acid major TMS2 438047 439460 534621 551585 483178 555281 520387 74007 451533 514113 217265 40761 306624 34993 295383 358853 294458 218528 304446 60408 palmitic acid 101911 70512 104070 106564 82995 96091 114135 69053 112549 103963 98066 104072 98529 80572 97165 99262 94134 60016 111961 87705 methionine (likely) 9755 9431 11681 11976 8817 10300 11421 9646 8139 9957 3360 5345 6341 6350 6924 7075 6021 4729 5792 6125 cyanoalanine 1214 1593 1666 1440 1368 1757 1608 1232 1404 1983 640 263 553 527 377 671 708 452 633 268 z polysiloxane 538 818 534 440 496 438 448 750 538 480 349 475 190 488 768 384 534 676 427 767 gluconic acid 72221 55681 76542 64735 75417 91738 65150 41933 55114 61108 48602 90240 136379 126589 135296 180070 141727 74383 143004 109190 glutamine dehydrated 91588 110360 109259 111321 108121 129011 120759 85344 95313 110940 27391 20867 30162 31502 31137 37385 29533 24245 32237 25776 putrescine 4312 4807 5274 5593 5191 6169 5155 4365 4805 4916 805 1747 780 846 1308 926 601 1053 770 1337 arabitol 755601 195561 260295 235182 813372 910819 917356 738002 776571 189349 43581 79364 60925 75852 117691 73330 61441 47047 57572 95608 pipecolinic acid 5419 5069 6482 5216 5169 5350 5274 4304 3705 4672 2274 6226 7133 6139 7126 8967 7524 4716 7491 6925 ribitol (likely) 785462 761612 1014853 1023039 856973 920421 1013879 783226 807883 953215 286301 253857 358163 327504 349255 457355 390073 243941 399290 280316 phenylalanine 68950 69642 85823 88271 67642 77041 83825 64211 62102 74215 25406 33686 41964 41905 45871 47361 40916 30898 39021 36845 udp-glucuronic acid 186207 193933 225705 241607 200615 229977 229802 183576 193792 215304 19310 18893 33338 36258 39218 38690 45045 34207 22194 31733 3-(3-hydroxyphenyl)propionic acid 18105 6073 26485 23309 20358 20578 22105 18813 20082 6307 10529 3391 5575 3270 4214 7232 7047 3970 6431 3749 4-hydroxy-3-methoxybenzoic acid 6341 8094 8896 9114 8555 8351 9943 7654 8577 10273 3629 1942 3176 3031 2939 4038 4201 3101 3599 2600 vanilylmandelic acid 45645 46745 55067 57203 49906 56739 56036 41648 47116 52309 13046 11071 14513 14210 14584 17910 17811 12523 16376 12071 5-hydroxy-3-indoleacetic acid 25529 24810 30564 31857 28031 30939 30122 23193 26730 29213 11372 10042 13586 12385 12854 16858 15852 9706 15680 11099 2-hydroxyhippuric acid 13381 9160 13387 16383 11916 13647 13990 12901 12887 11530 18389 29248 43349 35275 38011 58792 49662 28881 54303 28742 5-hydroxymethyl-2-furoic acid nist 104684 104444 123218 134138 110450 121705 123687 98626 96905 115970 29578 25548 35483 35273 36594 43739 34770 25930 35517 28918 3-hydroxyphenylacetic acid 10850 11392 12767 13865 12321 13192 13288 10115 10829 12526 11642 10102 14633 13965 14943 16361 14920 11075 14653 11592 butane-2,3-diol nist 105174 122050 141943 135782 116390 139544 139335 106525 132795 131328 33846 24690 42131 31126 33486 43164 29722 23195 37072 29709 5-aminovaleric acid lactame 24566 26802 27859 28410 24354 28357 27254 24946 26386 28494 5718 3158 4165 4173 3287 5089 3603 4905 4306 3579 4-hydroxybenzoic acid 12250 14247 15880 16157 13705 14910 15487 12525 13621 15818 7376 4627 5578 6643 6368 7652 7256 6019 6568 5465 levoglucosan 209659 163447 221239 234060 200629 221626 213073 202452 186167 205175 52602 69628 92924 88898 98736 100510 94854 69646 94041 76395 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID phosphate 299 stearic acid 117 z dioctylphtalate 149 glycine 174 z mstfa artifact 100 glycerol 205 hexose pertms nist 204 2-hydroxypyridine 152 oxoproline 156 benzoic acid 179 phthalate ester 149 citric acid 273 oleic acid 339 myristic acid 285 pelargonic acid 215 2-hydroxybutanoic acid 131 arachidiic acid 117 methyltetrahydrophenanthrenone2 nist 197 phthalic acid 147 heptadecanoic acid 117 isothreonic acid 4 292 alpha-ketoglutarate 198 arabinose 217 hydroxylamine 146 glucose 205 lactic acid 117 phenol 151 valine 144 caprylic acid 201 cyclohexylamine 1tms 128 capric acid 229 shikimic acid 204 salicylic acid 267 N-acetyl-L-aspartic acid 1 158 serine minor 116 glucose-6-phosphate major 387 lysine 156 aspartate minor 160 chlorogenic acid major 345 uric acid 441 serine 204 threonine 218 ribitol 217 glucose-6-phosphate minor 387 octadecanol 327 tyrosine 218 glyceric acid 189 fructose 2 217 fructose 217 maleimide 154 1-monopalmitin 371 leucine 158 proline 142 tryptophan 202 histidine 2 154 isoleucine 158 cystine 218 glutamine 3TMS major 156 sorbitol 319 trans-4-hydroxy-L-proline minor1 158 aminomalonic acid 218 n-methylalanine 130 4-hydroxypyridine 152 pseudo-uridine 217 pentadecanoic acid 299 glycolic acid 177 behenic acid 117 isothreonic acid 2 292 xylose 2 103 succinic acid 147 n-acetyl-d-hexosamine 2 319 pantothenic acid 291 phenylacetic acid 164 alanine 116 asparagine dehydrated 100 uracil 241 2-hydroxyglutaric acid 247 fumaric acid 245 methylmaleic acid 184 valine 1tms 156 asparagine minor 159 malonic acid 147 4-hydroxybutyric acid 233 2-deoxytetronic acid nist 292 itaconic acid 147 catechol (likely) 254 hexanedioic acid, bis(2-ethylhexyl) ester nist (likely) 129 myo-inositol 217 glucose 2 319 mannose 319 azelaic acid 317 epsilon-caprolactam (likely) 170 lactobionic acid 1 204 possible sucrose 204 enolpyruvate nist 147 glutaric acid 158 3,4-dihydroxycinnamic acid 219 N-acetyl-L-aspartic acid TMS3 274 2-deoxyerythritol 117 3-hydroxybenzoic acid (likely) 267 threose 205 hippuric acid 2tms 105 citraconic acid major TMS2 147 palmitic acid 313 methionine (likely) 176 cyanoalanine 141 z polysiloxane 429 gluconic acid 333 glutamine dehydrated 227 putrescine 174 arabitol 217 pipecolinic acid 156 ribitol (likely) 217 phenylalanine 218 udp-glucuronic acid 217 3-(3-hydroxyphenyl)propionic acid 192 4-hydroxy-3-methoxybenzoic acid 297 vanilylmandelic acid 297 5-hydroxy-3-indoleacetic acid 290 2-hydroxyhippuric acid 324 5-hydroxymethyl-2-furoic acid nist 123 3-hydroxyphenylacetic acid 164 butane-2,3-diol nist 117 5-aminovaleric acid lactame 156 4-hydroxybenzoic acid 267 levoglucosan 166 METABOLITES_END #END