#METABOLOMICS WORKBENCH kmpruss_20201221_131916 DATATRACK_ID:2368 STUDY_ID:ST001650 ANALYSIS_ID:AN002696 PROJECT_ID:PR001056 VERSION 1 CREATED_ON January 13, 2021, 11:00 am #PROJECT PR:PROJECT_TITLE Clostridium difficile toxin production in vivo PR:PROJECT_SUMMARY Gnotobiotic mice harboring a defined community of bacteria were infected with PR:PROJECT_SUMMARY wild-type Clostridium difficile R20291, its isogenic triple-toxin knockout PR:PROJECT_SUMMARY mutant, or uninfected. Cecal contents were collected for untargeted GC-TOF MS. PR:INSTITUTE Stanford University PR:DEPARTMENT Microbiology & Immunology PR:LABORATORY Sonnenburg PR:LAST_NAME University PR:FIRST_NAME Stanford PR:ADDRESS 299 Campus Drive Fairchild Building Rm D315 PR:EMAIL kmpruss@stanford.edu PR:PHONE 6507212961 #STUDY ST:STUDY_TITLE Changes to gut microbiota metabolism based on Clostridium difficile-induced ST:STUDY_TITLE inflammation ST:STUDY_SUMMARY Determine changes to metabolites in lumen (cecal contents) of mice due to toxin ST:STUDY_SUMMARY production by Clostridium difficile R20291. ST:INSTITUTE Stanford University ST:DEPARTMENT Microbiology & Immunology ST:LABORATORY Sonnenburg ST:LAST_NAME University ST:FIRST_NAME Stanford ST:ADDRESS 299 Campus Drive Fairchild Building Rm D315 ST:EMAIL kmpruss@stanford.edu ST:PHONE 6507212961 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 14 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN Swiss Webster #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Ctrl1_009 Colonization:Ctrl RAW_FILE_NAME=180621aJKsa19_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Ctrl2_010 Colonization:Ctrl RAW_FILE_NAME=180621aJKsa11_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Ctrl3_011 Colonization:Ctrl RAW_FILE_NAME=180621aJKsa20_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Ctrl4_012 Colonization:Ctrl RAW_FILE_NAME=180621aJKsa33_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Tox1_018 Colonization:Tox- RAW_FILE_NAME=180621aJKsa21_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Tox2_019 Colonization:Tox- RAW_FILE_NAME=180621aJKsa25_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Tox3_020 Colonization:Tox- RAW_FILE_NAME=180621aJKsa36_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Tox4_021 Colonization:Tox- RAW_FILE_NAME=180621aJKsa10_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.Tox5_022 Colonization:Tox- RAW_FILE_NAME=180621aJKsa13_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.WT3_015 Colonization:WT RAW_FILE_NAME=180621aJKsa23_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.WT4_016 Colonization:WT RAW_FILE_NAME=180621aJKsa17_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.WT5_017 Colonization:WT RAW_FILE_NAME=180621aJKsa09_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.WT1_013 Colonization:WT RAW_FILE_NAME=180621aJKsa35_1 SUBJECT_SAMPLE_FACTORS - KP_JS_C08.WT2_014 Colonization:WT RAW_FILE_NAME=180621aJKsa24_1 #COLLECTION CO:COLLECTION_SUMMARY Cecal contents from gnotobiotic mice were collected under sterile conditions, CO:COLLECTION_SUMMARY flash-frozen in liquid nitrogen and stored at -80 C. CO:SAMPLE_TYPE Feces CO:STORAGE_VIALS -80 #TREATMENT TR:TREATMENT_SUMMARY Swiss Webster germ-free mice were tri-colonized with Bacteroides TR:TREATMENT_SUMMARY thetaiotaomicron, Clostridium sporogenes and Escherichia coli for 10 days. Mice TR:TREATMENT_SUMMARY were subsequently infected with wild-type Clostridium difficile R20291 (n=5), TR:TREATMENT_SUMMARY the isogenic toxin-deficient mutant TcdA-B-CDT- (n=5), or gavaged with PBS as an TR:TREATMENT_SUMMARY uninfected control (n=4). Cecal contents were colleged 5 days after C. difficile TR:TREATMENT_SUMMARY infection. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were extracted according to the methodology described in Fiehn 2017 SP:SAMPLEPREP_SUMMARY Curr Protoc Mol Biol. ; 114: 30.4.1–30.4.32. SP:SAMPLEPREP_SUMMARY doi:10.1002/0471142727.mb3004s114. Briefly, 1 mL 3:3:2 SP:SAMPLEPREP_SUMMARY acetonitrile:isopropanol:water was added to ~4 mg cecal contents/feces. Samples SP:SAMPLEPREP_SUMMARY were homogenized and then shaken at 4 C for 6 min prior to centrifugation at SP:SAMPLEPREP_SUMMARY 14,000 x g for 2 minutes. An aliquot of 475 µl supernatant was taken for SP:SAMPLEPREP_SUMMARY subsequent analysis, evaporated, cleaned with acetonitrile and water (1:1), and SP:SAMPLEPREP_SUMMARY fully evaporated to dryness. 10 µl MeOH and 91 µl MSTFA were added to all SP:SAMPLEPREP_SUMMARY samples for derivatization. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Agilent 6890 GC is equipped with a Gerstel automatic liner exchange system CH:CHROMATOGRAPHY_SUMMARY (ALEX) that includes a multipurpose sample (MPS2) dual rail, and a Gerstel CIS CH:CHROMATOGRAPHY_SUMMARY cold injection system (Gerstel, Muehlheim, Germany) with temperature program as CH:CHROMATOGRAPHY_SUMMARY follows: 50°C to 275°C final temperature at a rate of 12 °C/s and hold for 3 CH:CHROMATOGRAPHY_SUMMARY minutes. Injection volume is 0.5 μl with 10 μl/s injection speed on a CH:CHROMATOGRAPHY_SUMMARY splitless injector with purge time of 25 seconds. Liner (Gerstel #011711-010-00) CH:CHROMATOGRAPHY_SUMMARY is changed after every 10 samples, (using the Maestro1 Gerstel software vs. CH:CHROMATOGRAPHY_SUMMARY 1.1.4.18). Before and after each injection, the 10 μl injection syringe is CH:CHROMATOGRAPHY_SUMMARY washed three times with 10 μl ethyl acetate A 30 m long, 0.25 mm i.d. Rtx-5Sil CH:CHROMATOGRAPHY_SUMMARY MS column (0.25 μm 95% dimethyl 5% diphenyl polysiloxane film) with additional CH:CHROMATOGRAPHY_SUMMARY 10 m integrated guard column is used (Restek, Bellefonte PA). 99.9999% pure CH:CHROMATOGRAPHY_SUMMARY Helium with built-in purifier (Airgas, Radnor PA) is set at constant flow of 1 CH:CHROMATOGRAPHY_SUMMARY ml/min. The oven temperature is held constant at 50°C for 1 min and then ramped CH:CHROMATOGRAPHY_SUMMARY at 20°C/min to 330°C at which it is held constant for 5 min. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890 GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:FLOW_RATE 1 ml/min #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Fiehn #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS A Leco Pegasus IV time of flight mass spectrometer is controlled by the Leco MS:MS_COMMENTS ChromaTOF software vs. 2.32 (St. Joseph, MI). The transfer line temperature MS:MS_COMMENTS between gas chromatograph and mass spectrometer is set to 280°C. Electron MS:MS_COMMENTS impact ionization at 70V is employed with an ion source temperature of 250°C. MS:MS_COMMENTS Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 Da. MS:MS_RESULTS_FILE ST001650_AN002696_Results.txt UNITS:preak area Has m/z:No Has RT:No RT units:No RT data #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples KP_JS_C08.Ctrl1_009 KP_JS_C08.Ctrl2_010 KP_JS_C08.Ctrl3_011 KP_JS_C08.Ctrl4_012 KP_JS_C08.Tox1_018 KP_JS_C08.Tox2_019 KP_JS_C08.Tox3_020 KP_JS_C08.Tox4_021 KP_JS_C08.Tox5_022 KP_JS_C08.WT3_015 KP_JS_C08.WT4_016 KP_JS_C08.WT5_017 KP_JS_C08.WT1_013 KP_JS_C08.WT2_014 Factors Colonization:Ctrl Colonization:Ctrl Colonization:Ctrl Colonization:Ctrl Colonization:Tox- Colonization:Tox- Colonization:Tox- Colonization:Tox- Colonization:Tox- Colonization:WT Colonization:WT Colonization:WT Colonization:WT Colonization:WT xylose 26925 16338 28617 29345 74662 55029 50703 45337 50628 31969 56018 80422 31962 11540 xylitol 18176 15769 14002 13898 1656 463 337 642 623 319 471 810 666 116 xanthine 642 882 1816 981 635 659 1550 9386 2409 2179 1473 1213 613 200 vanillic acid 958 721 1028 1092 1170 741 1238 607 1054 1110 1403 1130 807 654 valine 19758 31588 57534 27770 38497 22290 34611 33770 71515 54384 74537 91901 50635 25036 urocanic acid 782 830 905 580 996 504 1009 694 607 450 760 699 390 305 uridine 1513 3175 15221 14307 18254 16102 19262 11613 14430 1512 11196 7802 9287 8252 uric acid 254 322 396 240 535 239 319 372 383 505 565 1117 529 401 urea 376123 303779 202026 410273 510015 375240 481736 400732 365172 393620 440979 532223 345202 336046 uracil 3872 2333 12802 9638 8955 6981 13166 94343 12977 11019 6377 6436 3407 1160 UDP-glucuronic acid 7268 3050 5297 7558 4470 2184 8102 2881 5419 6199 8248 24490 9656 2907 UDP GlcNAc 140 121 173 225 190 92 206 154 191 163 259 100 165 1173 tyrosine 12050 29724 42022 15463 26011 16393 25350 99130 47688 45869 50518 56033 42202 28797 tryptophan 5431 8874 12783 7861 9426 5940 8808 11752 16607 13615 17188 25566 8454 3984 trehalose 2695 2881 2806 3093 3325 2288 3121 2277 1975 1551 2453 6175 3858 30624 trans-4-hydroxyproline 4395 6733 3592 3323 4283 22171 3573 4014 5836 8863 8662 7670 2396 3129 tocopherol gamma- 4550 3735 4208 4394 5013 3886 5189 3271 3430 4044 3853 5939 3858 5605 tocopherol alpha- 2757 2669 2179 2200 3095 2494 3514 884 2516 2182 2687 2506 2281 3505 tocopherol acetate 1414 1132 1383 752 1623 1263 1471 1228 1206 1215 883 2106 1395 1794 thymine 3698 5768 7048 5718 5023 3510 6709 78018 4975 8331 5706 7943 3382 2417 thymidine 1261 938 1378 722 1168 763 1892 1432 1118 944 1375 1662 682 518 threonine 1666 1642 7542 3359 3033 1743 2363 3039 8771 3867 6848 7249 4049 1301 threonic acid 3338 2086 4682 4532 1794 229 4049 786 2749 2546 4889 7937 4654 1939 tagatose 1574 2658 4459 2965 5226 1238 3056 1823 3551 7022 4772 28781 7534 3686 sucrose 1098 2516 4915 3677 1227 43886 1178 8262 992 3504 30169 22097 20781 20700 succinic acid 977096 577764 674088 830217 152180 301809 249523 260646 82415 66656 201593 148669 146493 52317 stigmasterol 563 416 559 436 1130 431 695 398 575 808 630 1260 770 726 stearic acid 249206 220125 302535 326996 385341 255488 448314 356948 414663 505059 343318 692237 413985 265572 sorbitol 5625 5349 895 1006 6980 1411 6911 22914 2197 2087 4542 8696 2207 4400 sinapinic acid 232 1032 923 952 1076 1492 158 576 1154 1033 952 1036 633 664 shikimic acid 2198 2069 2739 3037 2044 2009 3575 3654 2156 2739 3552 7015 2729 3540 serine 21075 32115 65812 43535 43256 36928 42135 38925 77197 48770 80954 57335 24891 6625 saccharic acid 459 243 468 313 506 261 545 251 279 464 443 1121 589 238 ribose 7535 5028 12158 9514 2407 10849 14328 5548 17347 7664 10574 10779 5941 3542 ribonic acid 13300 11036 14849 13329 9869 7108 10819 7659 6716 6559 7034 8250 6166 1375 quinolinic acid 421 532 561 3676 714 265 2391 455 590 535 1746 682 788 384 quinic acid 585 106 877 512 568 394 766 4097 392 498 640 2560 1942 835 pyruvic acid 810 919 1359 992 1382 823 1175 1004 1200 1550 2946 4297 1906 1300 pyrophosphate 2877 3060 2894 2689 1437 2303 2906 1583 2804 3666 3996 5624 3115 4373 putrescine 15474 12527 9253 12172 6593 8557 9426 8115 6293 15623 16752 13028 9702 17544 p-tolyl glucuronide 236 145 199 125 258 235 201 230 323 360 335 301 420 159 pseudo-uridine 910 764 349 637 462 639 580 9460 465 1710 1134 1492 773 1003 propane-1,3-diol NIST 2127 1036 2358 1815 3172 2362 2275 1321 2468 2628 2549 4890 3187 2206 proline 7612 12937 11662 3429 14554 8765 8952 12339 20858 10085 16427 14202 6371 1433 pinitol 755758 701547 666380 638492 881656 753876 857015 572187 758135 398038 439094 522538 354373 360722 pimelic acid 277 287 396 251 377 242 585 570 408 246 226 386 273 151 phytol 1519 1051 1121 1252 1657 1047 2126 878 1738 2208 1368 1938 1420 1652 p-hydroxylphenyllactic acid 281 278 321 341 462 277 484 863 375 602 248 817 781 274 phosphoethanolamine 456 609 367 547 548 326 185 502 204 363 647 255 241 139 phosphate 6979 11197 17178 7276 17919 18215 13455 29325 42757 6375 10128 7560 13544 5913 phenylethylamine 638 909 500 584 527 354 394 13004 348 257 286 1018 193 478 phenylalanine 10256 25676 31805 12777 16970 13723 18045 146408 43084 30727 33348 31175 16808 10908 phenylacetic acid 942 2582 1864 1781 10670 8322 4824 10422 5757 10762 6875 3992 5071 890 phenol 2327 2351 3063 2482 2942 2284 1899 1464 2575 3576 3174 5182 3193 2329 pentonic acid 6767 5902 5697 4736 7913 5685 7765 5404 5965 3401 3122 3833 2312 802 pentitol 5562 4983 4871 4291 969 1155 685 585 776 477 448 715 426 406 pentadecanoic acid 15341 13470 15793 14535 19204 16766 20131 15270 17172 16737 12530 14179 11955 7704 parabanic acid NIST 3181 2415 4446 4102 4325 3255 3544 15213 2631 2250 2516 2218 1837 1107 pantothenic acid 104 275 300 282 354 306 230 370 255 269 59 330 254 146 palmitoleic acid 715 936 1476 1202 930 1073 2052 1214 642 2991 108 1924 913 1192 palmitic acid 53534 47802 61596 71071 78167 60670 114647 72046 77671 138527 58469 137332 84632 61606 oxoproline 257848 248568 330165 292696 358249 406971 413288 295217 405378 166465 242177 207909 157360 85117 oxalic acid 340 193 541 585 571 417 756 227 575 201 223 354 671 340 orotic acid 46942 44388 46193 43907 36484 59341 36673 26556 31036 8978 7095 5705 6751 2267 ornithine 8936 11077 20392 8855 11068 17912 11649 22629 20542 22186 31316 24071 24175 16789 oleic acid 24583 18648 22709 30838 29192 7988 56475 26829 25635 5369 1497 2299 1942 2462 nonadecanoic acid 2408 2903 3088 2694 4436 2751 4087 3381 3426 6199 2966 6001 6025 3714 nicotinic acid 7406 7792 10703 10183 14548 10233 12498 8155 13894 6720 7518 3628 2136 1160 N-carbamoylaspartate 19934 10473 14745 8953 11538 7207 10355 5789 8189 5456 6654 10879 8479 5260 N-acetylmannosamine 953 810 1093 1093 687 452 549 363 380 322 998 1244 761 353 n-acetyl-d-hexosamine 279 494 1049 627 656 524 389 1153 1311 811 1025 802 1066 360 N-acetylaspartic acid 6682 4387 4117 5998 2628 6029 3250 2996 2796 727 961 694 377 140 myristic acid 3442 3124 3649 3787 4075 3181 5689 3828 3808 7611 3702 7386 5395 3505 myo-inositol 136574 124059 156351 145432 157678 178871 173564 130764 185867 168080 234487 95904 125792 75541 mucic acid 278 278 357 186 133 165 208 144 144 58 146 280 97 79 montanic acid 2103 1816 2618 2071 2581 1731 3634 1969 2715 1881 2376 3887 3389 1902 monomyristin 401 319 327 615 598 520 764 410 308 749 306 676 475 275 methylmalonic acid 20215 17899 24651 13854 26711 14859 20087 20965 26168 18252 24711 49410 44552 31217 methyl O-D-galactopyranoside 4713 4427 1012 5732 5421 5039 8591 1039 5016 3924 4557 7593 4741 3880 methionine sulfoxide 13183 16917 20037 14113 16447 9884 15917 74992 11601 29115 32326 33756 17938 14902 methionine 8015 12533 19926 15526 11403 5898 12495 131831 21463 17169 17319 11679 7672 42778 methanolphosphate 170 289 315 135 264 160 170 558 307 194 175 460 696 401 melibiose 180 298 116 888 193 510 472 333 79 705 2697 2573 1031 415 mannose 4792 5786 2393 16426 17644 9249 6375 10539 9312 12605 42459 69603 16773 5509 mannonic acid NIST 1111 942 1323 746 2009 1385 1793 1079 1390 821 921 564 254 380 mannitol 1581 1867 1921 1566 1354 964 1689 1939 2190 2477 2916 2291 184 1523 maltotriose 349 201 161 13978 244 438 12459 3131 133 14069 19902 13797 16032 5749 maltotriitol 263 178 227 4124 278 253 3389 1526 155 1563 8161 1810 5625 3040 maltose 14149 12626 15526 19728 19889 15302 15163 29361 4584 32929 16873 324333 19499 280752 maltitol 1024 407 436 2509 672 539 1092 878 286 2830 14506 12009 4878 495 malonic acid 904 773 1120 744 1660 780 1362 1023 1443 724 1103 1229 406 197 malic acid 8063 19028 47602 11334 6115 14173 4364 9731 23514 2545 5610 2027 2835 448 maleimide 52497 52175 71406 50499 67555 62793 83139 51563 70713 36717 51032 64597 39431 26012 lyxose 2112 1599 2554 1534 2563 1642 2453 2053 1799 1551 1593 3246 2406 1207 lyxitol 136039 116308 115878 16560 1751 1264 840 2360 1617 1803 1593 1982 5313 2760 lysine 56319 82680 77753 58942 57295 52244 42854 293616 91567 120759 143258 107699 77641 72628 linolenic acid 15170 3552 10696 21020 15087 18190 10942 8535 3601 28075 11293 11505 14523 16729 linoleic acid 37237 31518 32456 50043 40639 44522 97603 42545 24997 101924 29410 63444 25680 40637 lignoceric acid 1630 1431 1369 1059 1835 1303 2020 1515 2514 2069 1634 2336 1543 750 levoglucosan 24907 21703 21518 21006 1615 1074 822 736 1526 1762 2209 2620 2049 1336 leucine 25236 55610 124605 55719 70877 41692 57958 135105 171025 114501 187478 130070 75126 17516 lauric acid 5393 2698 15714 5893 4340 4939 6777 2996 1111 4063 3495 2529 4700 3421 lactitol 373 582 145 1050 322 1063 591 637 350 491 687 2487 1253 424 lactic acid 8539 4277 16993 8325 9837 6881 19305 6485 12830 15119 25448 24904 20336 8374 ketohexose 615 417 703 425 815 347 963 475 485 660 953 902 721 332 isothreonic acid 5263 3124 6375 5642 4358 1669 7751 2232 4040 5868 10410 11150 7997 2710 isothreitol 1880 1970 1151 1474 2780 2129 2478 1835 2162 1406 1309 1151 1283 673 isopentadecanoic acid 15437 12642 17941 16898 23428 15087 24746 14734 20101 12228 12057 5164 8331 4493 isoleucine 9260 24150 56873 24332 38763 21235 30101 37624 80950 49450 74153 50403 32251 11073 isoheptadecanoic acid NIST 1860 1435 1572 2892 2387 1835 3509 1572 1780 4305 1587 2450 2417 1188 isocitric acid 634 574 719 693 1673 494 1265 465 635 1508 1454 2454 1073 282 inositol-4-monophosphate 1564 1954 3641 518 6294 1925 5083 3658 6523 1102 323 738 891 237 inosine 5272 2970 9511 7139 9697 5897 1739 5325 7883 6198 9084 7887 8999 2470 indoxyl sulfate 396 391 384 350 779 476 599 452 482 541 594 1072 548 261 indole-3-propionic acid 4315 9792 14222 7972 9194 6603 7845 11643 16225 14439 17927 25642 8793 4512 indole-3-lactate 1150 1204 1246 1106 1958 1633 1551 1271 1223 848 776 1524 1042 823 indole-3-acetate 338 447 487 418 6595 5390 6671 5181 3246 4281 3053 1333 1271 304 hypoxanthine 2475 2389 7400 1616 2392 1194 2617 45739 10319 2610 2835 2123 1198 418 hydroxycarbamate NIST 8533 7149 9645 7623 12301 7046 9014 5376 6503 14998 11478 17398 9190 7020 hydrocinnamic acid 25022 31954 38253 43145 10789 11484 7260 7673 7362 52646 51476 24906 46232 34284 homocystine 1381 1861 1725 1826 1734 2174 1633 4200 2183 1175 585 771 642 472 histidine 3591 5916 5290 3819 3827 3497 3042 20245 2252 8181 9169 6596 5109 3330 hexuronic acid 458 258 436 532 1090 331 778 259 436 465 505 821 588 374 hexadecylglycerol NIST 2626 2644 2278 2723 3772 4098 3848 2719 3970 1550 2177 2894 2772 1789 heptadecanoic acid 5668 5953 4305 7431 9415 6340 10478 8193 10253 15756 8168 12282 10389 7160 guanosine 401 787 2285 1277 1974 1137 1944 1165 979 2428 2932 2307 895 656 guanine 891 1382 1247 1648 1447 940 990 23588 1187 2003 1843 2177 736 595 glycyl-proline 1075 1088 973 691 1802 1102 1786 794 1799 1620 1534 1957 735 1250 glycolic acid 6203 5030 7824 2631 10846 4658 9605 6123 4495 10875 16953 15719 9133 4836 glycine 7333 9600 19142 12127 10056 7114 11353 8930 22040 13276 20106 26598 22246 12687 glycerol-alpha-phosphate 731 1217 952 158 1276 445 444 1487 2346 1667 1991 2326 1340 1241 glycerol-3-galactoside 12408 10455 11794 11058 13986 12520 14863 8900 10916 6923 8536 14566 8663 9088 glycerol 79832 65366 119025 110953 133655 95710 142276 84773 106564 262411 128081 180965 117882 65654 glyceric acid 23036 13168 22306 22597 22101 11759 23026 16872 17623 19456 28695 36527 20007 5802 glutaric acid 409 498 590 472 441 409 534 626 376 284 269 332 216 140 glutamine 4882 4981 9073 7704 7330 5038 5774 6030 10596 15674 18413 20302 8048 30951 glutamic acid 260564 256628 237533 289045 284438 264474 258153 235774 227576 174125 210518 155174 120303 83675 glucose-1-phosphate 5378 3849 5526 5804 5797 5021 6248 3520 3479 4817 4720 9444 4878 3781 glucose 9846 6679 12434 9718 14737 5690 12980 9713 10725 4867 14835 22529 16160 7316 gluconic acid lactone 341 262 269 478 359 330 373 274 306 410 629 1026 447 221 gluconic acid 280 206 248 176 317 285 301 286 258 248 352 460 324 125 galacturonic acid 4106 2966 3127 2298 5323 2625 5458 3264 5478 1965 2322 3578 2536 1306 galactonic acid 226 357 315 188 282 313 224 245 212 216 286 379 298 451 galactinol 9736 7155 8043 10391 10629 10714 17246 14290 9836 25753 59923 508571 161494 597531 fumaric acid 15255 20533 41701 17409 19612 18428 19191 19831 28141 7840 9952 13872 8535 3112 fructose 1695 632 1999 1596 1832 1295 2321 2893 1051 2724 22698 18209 5391 1796 ferulic acid 1393 1236 1135 1457 1370 1607 2009 1044 1438 681 1047 643 549 656 ethanol phosphate NIST 658 570 1635 972 698 1007 986 898 4264 273 372 301 344 145 enolpyruvate NIST 639 559 815 603 272 208 909 571 651 677 665 1097 405 403 dihydrocholesterol 769 327 1016 717 1159 866 1004 298 1112 1004 1162 1663 1525 1012 diglycerol 9735 8095 8564 7723 11411 8259 11214 6746 9324 6227 6437 8078 5113 3314 digalacturonic acid 453 267 479 1412 329 675 746 635 219 1411 4028 2856 1726 302 D-erythro-sphingosine 1439 1735 1947 2959 2562 2077 3848 2023 1768 2554 3566 3070 3347 2071 dehydroabietic acid 788 643 775 986 1236 494 840 559 917 1031 544 1180 1026 628 daidzein 3734 3055 3237 4358 6927 3892 5329 2702 2537 2460 2103 3122 2340 2954 cystine 682 564 582 536 841 660 723 334 436 527 549 473 348 405 cysteine 755 1566 1595 1337 1318 1472 1241 1399 1758 968 1417 2369 716 1807 creatinine 15239 12314 21119 14397 9525 12305 19835 12406 25110 19753 38969 30576 22469 17138 conduritol-beta-epoxide 85273 73357 72347 71070 76359 95522 84790 68236 80307 38885 52584 31343 37201 22456 citrulline 105875 96757 94554 89756 124787 106400 121436 81083 106798 56973 65629 78604 53021 52904 citric acid 16397 19381 18920 17435 25120 16440 17919 17706 22398 13087 13273 24017 6506 2182 citramalic acid 552 402 474 229 820 435 557 466 456 457 520 918 482 287 cis-gondoic acid 98 499 558 642 1057 950 1129 603 1286 2252 656 1101 868 552 cholesterol 49975 52373 83234 56958 81880 59391 86140 57380 166153 146392 169603 130821 176271 77036 cerotinic acid 1084 414 132 952 578 1243 1432 1136 1024 1273 966 1613 606 852 cellobiose 2071 1733 2396 937 2618 589 2496 1752 1844 1675 2525 5201 3022 1646 capric acid 654 501 2566 1005 1133 1021 1154 707 1033 1227 1083 1296 966 385 beta-sitosterol 31364 30011 30544 25716 49237 34948 45534 24088 27572 40366 33882 48065 39541 44807 beta-glycerolphosphate 848 1236 1278 1307 285 217 359 345 312 238 209 580 279 358 beta-glutamic acid 20955 21463 24389 14091 90211 65358 77595 49103 61672 25214 27252 11637 11109 4140 beta-gentiobiose 37547 4052 20123 33033 11814 4904 37872 31937 6812 40246 156426 438552 133064 328768 beta-alanine 624 438 844 608 663 760 865 622 867 445 579 761 560 287 behenic acid 6781 6775 6619 29898 23686 31766 20701 10399 18620 15771 11511 48059 6508 8197 aspartic acid 100787 105533 129598 103015 160376 134095 157423 113482 167950 70492 77060 57634 38394 9115 asparagine 18266 23062 25604 21431 19942 18263 22714 12568 25374 11417 15453 27954 8289 28442 arachidonic acid 6416 6956 6324 9126 8412 7758 17852 6700 14894 14960 12248 11988 11055 9806 arachidic acid 15580 12959 18567 15029 30235 20309 24647 20585 23909 23272 15648 25642 20434 11433 arabitol 133576 118043 114185 109878 1751 1264 2320 2360 1617 1803 1593 4440 5268 2200 arabinose 7732 5148 12336 9681 13666 11108 17085 5716 16888 7664 9374 10539 7215 3973 aminomalonate 501 555 413 628 492 439 697 831 965 621 1040 1636 786 890 alpha-aminoadipic acid 797 807 960 820 827 760 818 712 925 664 711 860 331 543 allantoic acid 520 357 691 463 545 501 527 464 401 612 1404 7548 1713 4215 alanine-alanine 1730 2549 2743 2424 1554 1417 1329 9343 1890 2780 2870 2264 1718 1131 alanine 2037 41352 3701 63961 5458 1686 2521 5211 8680 5297 81765 97635 3657 25002 adipic acid 862 806 1357 1018 1534 558 920 1356 990 855 1097 987 731 401 adenosine 942 845 1071 1123 967 731 1035 758 784 547 853 879 1371 495 adenine 1037 894 1050 1112 1309 839 1302 1988 1085 1068 1144 1590 878 554 aconitic acid 419 352 440 348 638 479 434 278 433 521 263 452 262 187 5-methoxytryptamine 1013 678 830 749 1196 969 1258 712 925 672 1010 1484 702 884 5-aminovaleric acid 2591978 3113432 2275076 2501785 2651929 3049816 2219386 2467946 2640589 2493672 2420175 860348 1297644 1067089 5,6-dihydrouracil 393 500 697 700 728 726 779 522 650 635 659 1007 447 426 4-hydroxyphenylacetic acid 2310 10156 6123 3657 38310 31522 37706 24696 24036 31589 14498 2469 11602 370 4-hydroxybutyric acid 941 843 1010 925 4292 3710 4256 3129 3013 2818 2024 1387 1498 519 4-hydroxybenzoate 1395 1028 1918 1696 2908 1529 2210 2647 1468 2007 1606 1681 1156 866 3-phenyllactic acid 807 930 1064 970 774 854 1082 2891 958 2722 817 9413 5917 6372 3-hydroxybutyric acid 2181 2341 3848 3695 4591 6896 3421 6918 3914 5793 7847 4714 1137 1281 3-aminoisobutyric acid 219 218 141 228 218 319 109 320 223 186 175 363 267 221 3,6-anhydro-D-glucose 1674 1713 2156 2021 3103 1935 2640 1598 2124 1757 2559 3878 2156 275 3,6-anhydro-D-galactose 1930 1604 2095 1931 2793 1839 2839 1598 2217 1757 2559 3878 2013 2057 3,4-dihydroxycinnamic acid 1628 1359 1577 1108 2081 1774 1582 1324 1850 777 889 1180 954 839 3-(4-hydroxyphenyl)propionic acid 58367 51368 71085 91676 27279 27459 20830 13834 17052 196099 234127 55420 94104 56315 3 hydroxy-3-methylglutaric acid 169 295 327 195 457 237 299 214 177 245 224 242 168 75 2-monoolein 13601 12851 10015 15382 10749 14905 20498 12547 5991 54185 9889 34796 16090 14755 2-hydroxyvaleric acid 2130 3135 3332 3114 3768 2661 3780 16433 3483 5255 2017 2052 1821 783 2-hydroxyhexanoic acid 122 1549 2040 1951 977 1200 1454 4522 1170 670 1535 3070 2850 1217 2-hydroxyglutaric acid 15350 12337 13062 11498 18993 30110 16392 23583 13489 1376 2057 825 1005 243 2-deoxytetronic acid 768 1085 1226 1153 2425 967 2211 1347 1201 1440 1187 2193 1247 672 2'-deoxyguanosine 521 632 853 556 1119 482 881 831 666 784 1113 964 862 293 2-deoxyerythritol 1972 1694 1626 1526 2619 2015 1698 2012 891 1189 1402 1333 1340 924 2-aminobutyric acid 1857 1874 2468 2312 3877 2173 2904 3226 5360 6756 5522 18918 18575 12052 2,6-diaminopimelic acid 106 131 190 220 430 267 396 475 266 274 309 236 193 138 2,5-dihydroxypyrazine NIST 5573 5564 6574 4429 6240 6000 6727 4881 6127 3110 3277 5541 3518 1440 2,3-dihydroxybutanoic acid NIST 126 71 183 100 158 68 145 102 86 121 105 222 210 61 1-monostearin 1253 545 362 4774 1952 953 1918 969 792 349 2422 1922 1276 1489 1-monoolein 107775 87087 84203 124676 114281 153242 259039 116834 41735 677167 124551 113800 66307 76026 1-methylinosine NIST 1092 1023 1212 1107 1560 1349 1145 878 1364 888 981 1432 790 1149 1-methyladenosine 143 125 126 122 232 126 223 143 354 110 361 545 368 370 1-kestose 956 574 737 3095 663 513 1053 3225 533 12956 93003 280716 13896 321735 1,5-anhydroglucitol 9244 7678 8381 8502 11465 8262 12751 7864 8979 9055 15355 118953 10982 8872 1,2-anhydro-myo-inositol NIST 3077 2496 2626 2449 4117 1511 4063 2049 3394 2002 2205 2458 1571 1726 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name xylose xylitol xanthine vanillic acid valine urocanic acid uridine uric acid urea uracil UDP-glucuronic acid UDP GlcNAc tyrosine tryptophan trehalose trans-4-hydroxyproline tocopherol gamma- tocopherol alpha- tocopherol acetate thymine thymidine threonine threonic acid tagatose sucrose succinic acid stigmasterol stearic acid sorbitol sinapinic acid shikimic acid serine saccharic acid ribose ribonic acid quinolinic acid quinic acid pyruvic acid pyrophosphate putrescine p-tolyl glucuronide pseudo-uridine propane-1,3-diol NIST proline pinitol pimelic acid phytol p-hydroxylphenyllactic acid phosphoethanolamine phosphate phenylethylamine phenylalanine phenylacetic acid phenol pentonic acid pentitol pentadecanoic acid parabanic acid NIST pantothenic acid palmitoleic acid palmitic acid oxoproline oxalic acid orotic acid ornithine oleic acid nonadecanoic acid nicotinic acid N-carbamoylaspartate N-acetylmannosamine n-acetyl-d-hexosamine N-acetylaspartic acid myristic acid myo-inositol mucic acid montanic acid monomyristin methylmalonic acid methyl O-D-galactopyranoside methionine sulfoxide methionine methanolphosphate melibiose mannose mannonic acid NIST mannitol maltotriose maltotriitol maltose maltitol malonic acid malic acid maleimide lyxose lyxitol lysine linolenic acid linoleic acid lignoceric acid levoglucosan leucine lauric acid lactitol lactic acid ketohexose isothreonic acid isothreitol isopentadecanoic acid isoleucine isoheptadecanoic acid NIST isocitric acid inositol-4-monophosphate inosine indoxyl sulfate indole-3-propionic acid indole-3-lactate indole-3-acetate hypoxanthine hydroxycarbamate NIST hydrocinnamic acid homocystine histidine hexuronic acid hexadecylglycerol NIST heptadecanoic acid guanosine guanine glycyl-proline glycolic acid glycine glycerol-alpha-phosphate glycerol-3-galactoside glycerol glyceric acid glutaric acid glutamine glutamic acid glucose-1-phosphate glucose gluconic acid lactone gluconic acid galacturonic acid galactonic acid galactinol fumaric acid fructose ferulic acid ethanol phosphate NIST enolpyruvate NIST dihydrocholesterol diglycerol digalacturonic acid D-erythro-sphingosine dehydroabietic acid daidzein cystine cysteine creatinine conduritol-beta-epoxide citrulline citric acid citramalic acid cis-gondoic acid cholesterol cerotinic acid cellobiose capric acid beta-sitosterol beta-glycerolphosphate beta-glutamic acid beta-gentiobiose beta-alanine behenic acid aspartic acid asparagine arachidonic acid arachidic acid arabitol arabinose aminomalonate alpha-aminoadipic acid allantoic acid alanine-alanine alanine adipic acid adenosine adenine aconitic acid 5-methoxytryptamine 5-aminovaleric acid 5,6-dihydrouracil 4-hydroxyphenylacetic acid 4-hydroxybutyric acid 4-hydroxybenzoate 3-phenyllactic acid 3-hydroxybutyric acid 3-aminoisobutyric acid 3,6-anhydro-D-glucose 3,6-anhydro-D-galactose 3,4-dihydroxycinnamic acid 3-(4-hydroxyphenyl)propionic acid 3 hydroxy-3-methylglutaric acid 2-monoolein 2-hydroxyvaleric acid 2-hydroxyhexanoic acid 2-hydroxyglutaric acid 2-deoxytetronic acid 2'-deoxyguanosine 2-deoxyerythritol 2-aminobutyric acid 2,6-diaminopimelic acid 2,5-dihydroxypyrazine NIST 2,3-dihydroxybutanoic acid NIST 1-monostearin 1-monoolein 1-methylinosine NIST 1-methyladenosine 1-kestose 1,5-anhydroglucitol 1,2-anhydro-myo-inositol NIST METABOLITES_END #END