#METABOLOMICS WORKBENCH HaileyHeil_20190128_090442 DATATRACK_ID:1610 STUDY_ID:ST001131 ANALYSIS_ID:AN001856 PROJECT_ID:PR000756 VERSION 1 CREATED_ON February 6, 2019, 9:52 am #PROJECT PR:PROJECT_TITLE Untargeted GC-MS Analysis in human serum from trauma and healthy patients. PR:PROJECT_SUMMARY Untargeted GC-MS analysis was used to analysis the serum from 6 trauma patients PR:PROJECT_SUMMARY and 6 healthy control patients. This project aims to identify metabolic PR:PROJECT_SUMMARY differences between the two groups. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 451 East Health Science Drive PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 #STUDY ST:STUDY_TITLE Presentation of different serum metabolites in trauma patients versus healthy ST:STUDY_TITLE volunteers. ST:STUDY_SUMMARY This study seeks to identify critical metabolic differences between patients who ST:STUDY_SUMMARY have undergone physical trauma and patients who have not experienced physical ST:STUDY_SUMMARY trauma. ST:INSTITUTE Texas Tech University ST:DEPARTMENT University Health Sciences Center ST:LAST_NAME Mudaliar ST:FIRST_NAME Nithya ST:ADDRESS 3601 4th St, Lubbock, TX 79430 ST:EMAIL nithya.s.mudaliar@ttuhsc.edu ST:PHONE 8067436794 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 12 #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 - HV1_001 Treatment:Healthy Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - HV2_002 Treatment:Healthy Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - HV7_003 Treatment:Healthy Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - HV13_004 Treatment:Healthy Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - HV22_005 Treatment:Healthy Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - HV27_006 Treatment:Healthy Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - TP3_007 Treatment:Trauma Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - TP7_008 Treatment:Trauma Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - TP12_009 Treatment:Trauma Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - TP15_010 Treatment:Trauma Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - TP17_011 Treatment:Trauma Tissue Type=Serum SUBJECT_SAMPLE_FACTORS - TP19_012 Treatment:Trauma Tissue Type=Serum #COLLECTION CO:COLLECTION_SUMMARY Serum samples were collected from each human after exposure to each treatment CO:COLLECTION_SUMMARY group. Samples were snap frozen and shipped to the WCMC on dry ice. Upon CO:COLLECTION_SUMMARY arrival, samples were placed in a -80°C freezer. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Samples were collected from patients who had undergone some type of physical TR:TREATMENT_SUMMARY trauma. This group consisted of six patients. Serum samples from six patients TR:TREATMENT_SUMMARY who had not experienced physical trauma, were considered health, and were of TR:TREATMENT_SUMMARY similar characteristics to the patients in the trauma group. Overall, 12 samples TR:TREATMENT_SUMMARY were collected from 2 groups of patients, comprised of six patients each. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All extraction procedures are performed over crushed ice. Samples were defrosted SP:SAMPLEPREP_SUMMARY over crushed ice for 30 minutes or until defrosted. 30 µL of serum was SP:SAMPLEPREP_SUMMARY aliquoted from the original sample into a 1.5 mL Eppendorf tube. 1 mL of 3:3:2 SP:SAMPLEPREP_SUMMARY ACN:IPA:Water was added to each sample. Samples were vortexed for 10 seconds. SP:SAMPLEPREP_SUMMARY Samples were shaken for 6 minutes at 4°C using an orbital mixing plate. Samples SP:SAMPLEPREP_SUMMARY were centrifuged for 2 minutes at 14,000 rcf. 2 aliquots of 475 µL were removed SP:SAMPLEPREP_SUMMARY from the supernatant and placed into new 1.5 mL Eppendorf tubes. 1 sample is SP:SAMPLEPREP_SUMMARY frozen at -20°C and saved as a backup. The other sample is dried to SP:SAMPLEPREP_SUMMARY completeness using a Labconco Centrivap. SP:SAMPLE_DERIVATIZATION To the dried down samples, 10 µL of a prepared methoxyamine solution was added SP:SAMPLE_DERIVATIZATION to each sample. Samples were shaken on an Orbital Mixing Chilling/Heating Plate SP:SAMPLE_DERIVATIZATION at 30°C for 1.5 hours. 91 µL of a SP:SAMPLE_DERIVATIZATION N-methyl-N-(trimethylsilyl)-trifluoroacetamide (MSTFA) and fatty-acid SP:SAMPLE_DERIVATIZATION methyl-esters (FAMES) solution was added to each sample. Samples were shaken on SP:SAMPLE_DERIVATIZATION an Orbital Mixing Chilling/Heating Plate at 37°C for 30 minutes. Contents were SP:SAMPLE_DERIVATIZATION transferred to individual glass vials with micro-inserts and capped immediately. SP:SAMPLE_DERIVATIZATION Submitted to GC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:FLOW_RATE 1 mL min^(-1) CH:COLUMN_TEMPERATURE 50-330°C CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C s-1 CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min #ANALYSIS AN:ANALYSIS_TYPE MS AN:DATA_FORMAT .cdf #MS MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS N/A MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY -70 eV MS:RESOLUTION_SETTING 17 spectra s-1 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples HV1_001 HV13_004 HV2_002 HV22_005 HV27_006 HV7_003 TP12_009 TP15_010 TP17_011 TP19_012 TP3_007 TP7_008 Factors Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Trauma Treatment:Trauma Treatment:Trauma Treatment:Trauma Treatment:Trauma Treatment:Trauma xylulose NIST 171 83 224 127 164 239 158 187 201 240 185 97 xylitol 147 279 225 210 285 281 363 408 318 351 242 669 valine 139241 70566 113626 153220 111382 75796 46580 114195 145273 104205 57462 127134 uridine 254 327 376 244 303 506 191 229 296 391 133 330 uric acid 8982 15770 12414 14026 20518 14607 23696 6153 11044 19329 2574 1633 urea 382241 379070 61841 443588 470502 402560 314828 277241 102563 387525 182138 370059 UDP-glucuronic acid 116 190 268 232 125 394 426 404 364 1599 278 893 tyrosine 37912 42556 30713 41188 25794 49412 16528 48959 27677 41494 28312 41171 tryptophan 39435 37822 26839 41561 39962 32135 10717 23591 22533 31490 21803 20710 trehalose 199 214 238 201 192 193 299 283 229 166 554 179 trans-4-hydroxyproline 3204 2311 4282 4580 1932 4907 1999 3550 1851 3820 2891 5615 tocopherol gamma- 480 647 382 281 342 478 339 541 262 278 1086 318 tocopherol alpha- 1774 1468 1598 2306 1874 859 892 1856 1177 1574 319 878 threonine 23532 9207 16766 16090 14647 9937 2994 17888 11285 13501 2507 9130 threonic acid 764 656 1041 947 744 1712 1010 428 154 859 704 206 threitol 215 260 237 382 210 383 244 157 218 182 205 157 taurine 2014 1713 2652 1446 1477 1220 358 481 406 1414 190 470 sucrose 153 212 138 242 170 972 82 334 51 60 152 187 succinic acid 1624 915 818 403 1124 1211 489 448 1108 644 619 931 stearic acid 133050 113626 101107 86424 128066 151034 111234 125017 104873 95161 67248 93403 squalene 2622 576 649 387 415 981 154 194 332 245 153 263 shikimic acid 296 172 211 258 1271 312 473 778 375 6078 185 78 serine 55823 46742 43214 54052 47714 54026 14835 31809 24681 25880 15734 25620 salicylic acid 199 113 177 136 188 476 91 103 188 147 92 98 ribose 224 449 312 173 515 172 632 307 1253 443 486 911 ribonic acid 321 201 212 189 210 338 93 121 111 136 129 97 ribitol 133 262 237 242 308 263 276 370 225 270 243 324 pyruvic acid 377 522 216 1092 3481 536 3977 2333 2106 3539 119 2415 pyrrole-2-carboxylic acid 300 277 141 282 261 243 208 337 294 479 196 652 pseudo uridine 633 764 616 627 672 633 1247 591 638 680 412 169 proline 76437 60157 80127 85226 61200 62902 9539 32581 60121 33717 13177 32429 piperidone 112 123 175 162 120 870 62 177 261 377 59 104 pipecolinic acid 193 193 226 1164 320 260 113 220 807 227 124 402 phthalic acid 1177 533 628 961 1157 848 1201 924 665 1097 866 1653 phosphate 8573 10356 4087 10785 9280 8182 5839 6794 5171 3648 2303 2552 phenylalanine 18798 22466 18261 21718 18790 25618 11275 28459 17665 25167 23356 32691 pelargonic acid 10571 11026 9862 7241 11763 12081 7206 13538 13935 9792 10887 9338 parabanic acid NIST 1076 1704 570 2993 395 868 1941 1151 478 2499 404 412 palmitoleic acid 60 130 445 85 309 182 1775 713 397 339 175 321 palmitic acid 16557 17564 18498 13220 22262 17660 31002 27891 19985 17649 12589 21576 oxoproline 76738 108365 97996 99618 74581 112968 40882 72220 66306 60562 64532 130862 ornithine 26590 16897 28432 20251 25098 25305 3098 26360 20077 25114 17188 43729 oleic acid 950 2589 189 1849 4216 573 13089 8295 139 5061 1144 4566 N-methylalanine 12378 5048 16154 12427 8594 5481 6894 6855 13134 15568 2987 12199 naproxen 124 140 116 171 175 133 402 119 217 128 2270 157 N-acetylmannosamine 19 134 230 83 162 162 54 103 166 146 108 96 N-acetylglycine NIST 147 96 289 158 233 334 73 113 101 194 80 122 n-acetylglutamate 497 959 521 677 791 828 320 541 373 261 418 295 n-acetyl-d-hexosamine 165 80 171 143 180 176 262 111 177 182 125 200 myristic acid 1029 678 905 658 946 899 1802 1044 796 918 447 830 myo-inositol 5219 6689 7230 7759 8905 9454 4467 6965 6203 8327 2787 10828 montanic acid 217 363 535 327 518 269 215 631 296 261 530 693 methionine sulfoxide 3615 1686 2184 1669 1039 2535 458 1287 796 1455 1143 1092 methionine 2147 1894 1472 6215 2451 1487 610 2934 3722 4586 155 3228 methanolphosphate 1485 2765 1237 2807 2294 726 2057 1798 2121 1111 623 1168 mannose 5643 7785 7355 4550 10556 2811 19567 29427 27597 39060 28588 31875 mannitol 1732 1087 946 1506 1021 1163 67446 3377 65706 1422 503848 1601 maltose 272 251 280 306 376 579 329 884 590 785 2055 473 malic acid 189 312 292 123 437 470 557 180 190 249 134 358 lyxitol 973 843 908 1019 925 1557 902 1847 594 596 630 793 lysine 50425 26918 28124 41217 27204 34729 12838 72277 36423 44001 30810 43150 linoleic acid 522 1305 2068 1016 1429 419 4378 3213 1866 1665 615 1917 lignoceric acid 370 313 254 99 202 467 94 295 502 358 205 559 levoglucosan 486 356 311 755 214 1327 158 279 119 193 142 139 leucine 61712 36375 51261 78565 51044 35220 25853 57506 81850 55946 21263 66916 lauric acid 8989 2618 4568 8447 7145 12638 5005 3814 3101 6609 3517 2351 lactic acid 100804 143851 198511 64720 129741 168284 210549 78611 122117 168803 85286 128260 isothreonic acid 903 708 712 905 1067 1030 1362 473 501 436 445 551 isoleucine 55397 41749 31621 65964 59037 48760 13062 52059 53293 37482 30426 50200 inosine 161 271 120 104 217 177 110 120 118 44 93 84 indole-3-lactate 603 946 586 834 864 456 368 667 775 936 234 487 indole-3-acetate 1521 532 742 468 1184 994 382 961 445 1007 343 844 ibuprofen 718 532 1804 811 450 1652 2667 621 665 1235 278 768 hypoxanthine 361 789 518 719 313 627 558 163 143 1033 92 122 hydroxylamine 67022 104743 65854 46399 82288 106209 49703 102389 57143 67524 53475 58898 hydroxycarbamate NIST 19425 18110 16124 17652 29142 19357 15956 22338 19465 26282 7925 10548 histidine 5630 2032 2177 5804 2105 4788 1227 5722 2676 4324 1982 3283 hippuric acid 690 604 396 481 817 927 159 221 122 147 145 124 hexuronic acid 306 559 949 751 356 683 3390 1094 1106 564 5582 2247 hexitol 376 410 396 439 687 1009 200 519 188 375 331 342 hexadecane 3583 2783 3349 3760 5280 2130 1530 2934 2453 1893 2247 2049 heptadecanoic acid 2150 1567 1712 1199 1998 1567 2258 2054 1976 1503 818 1592 glycolic acid 735 812 605 561 648 825 391 563 461 603 461 342 glycine 40151 34425 45422 32861 31242 38628 13377 18654 20158 19484 12998 31350 glycerol-alpha-phosphate 105 107 166 125 161 145 73 151 161 128 148 93 glycerol-3-galactoside 198 128 88 126 1816 128 156 134 150 1779 124 68 glycerol 19903 16444 37282 14246 19270 17439 59307 30607 23070 18773 13765 20569 glyceric acid 6107 4669 4772 6307 4677 6684 2987 2789 2136 2352 3197 2301 glutamine 26029 13480 14434 27146 24554 12705 7158 19805 25326 41476 637 4034 glutamic acid 8906 9263 9749 8244 7960 9517 7739 9370 9972 5587 5304 6729 glucose 175386 243670 131126 197187 217633 112166 435188 252824 218817 252241 366945 256659 gluconic acid lactone 125 170 136 108 132 169 326 270 390 526 398 332 gluconic acid 77 174 171 100 152 199 1144 249 231 151 130 222 fumaric acid 960 1160 1085 827 1545 1249 737 1016 997 909 485 389 fucose 98 92 180 107 191 131 277 193 161 131 62 103 ethanolamine 7733 8898 8700 5862 10057 13771 5916 6807 6042 4917 3573 7616 erythritol 1573 1258 1078 1221 1936 2405 2859 1025 898 1133 848 1413 dodecanol 345 318 276 279 418 285 204 333 389 266 202 364 docosahexaenoic acid 203 342 234 169 223 111 200 341 181 292 200 264 digitoxose 522 525 527 175 952 531 279 1396 960 427 373 912 cystine 318 274 162 272 246 247 147 692 392 1138 87 250 creatinine 1189 1154 1670 1581 1128 1294 1988 2847 1352 3387 364 506 conduritol-beta-epoxide 155 160 243 177 2539 113 184 230 159 170 130 133 citrulline 1043 1026 1982 844 738 806 344 1102 596 1051 669 517 citric acid 10461 13005 18159 11777 14521 15178 10210 9032 11927 8661 4166 8550 citramalic acid 312 274 225 180 215 434 554 108 105 170 834 397 cis-gondoic acid 103 105 121 92 128 111 85 119 145 122 71 102 cholesterol 87701 103635 80832 81661 82911 78316 68456 115477 73378 88766 65780 77085 cellobiose 713 187 263 509 194 723 322 245 185 417 242 196 capric acid 581 456 386 625 549 984 486 507 362 497 821 297 beta-alanine 455 557 266 339 726 1040 229 523 270 436 129 300 benzylalcohol 4800 3313 4108 1675 7416 8481 1579 1486 3131 2160 2302 2019 behenic acid 342 590 743 472 522 511 432 878 584 252 624 1034 aspartic acid 4636 4564 4450 3522 3282 7199 1369 1907 1459 3378 2469 611 asparagine 1860 1814 1735 4787 2494 1429 603 1860 2025 2363 989 1118 arachidonic acid 1475 2059 2522 1293 3296 1019 2178 3466 1271 1221 966 2760 arachidic acid 1623 1203 1220 962 1307 1644 830 1048 862 882 787 1180 aminomalonate 2198 1548 2241 1600 3452 2405 522 1132 855 2387 281 732 alpha-ketoglutarate 141 174 163 142 348 233 302 188 422 296 71 250 alanine 193142 203611 242663 217724 148310 200411 86812 65276 119446 124090 57287 172068 adipic acid 687 464 442 403 631 649 450 489 415 503 274 390 acetaminophen 219 213 271 200 209 246 177 265 5068 386 2742 198 5-methoxytryptamine 438 284 193 349 482 575 129 216 356 202 165 151 3-hydroxybutyric acid 1189 9734 17522 4069 9845 11273 108388 59009 57728 2973 5287 6507 3-aminoisobutyric acid 600 1542 842 3309 294 652 333 2362 506 576 339 513 2-monoolein 167 233 259 123 266 245 141 351 240 356 164 191 2-ketoisocaproic acid 2561 4096 2061 8841 17292 4486 7561 9731 15903 9677 1689 10136 2-hydroxyvaleric acid 980 937 1004 606 1083 1611 2468 1540 1000 974 819 1937 2-hydroxyglutaric acid 151 194 123 173 188 211 273 147 174 160 185 165 2-hydroxybutanoic acid 7902 13612 13370 14108 16677 17891 66656 29257 42072 82285 22256 47317 2,3-dihydroxybutanoic acid NIST 176 158 109 139 235 275 120 252 228 234 113 123 1-monostearin 162 134 93 139 157 107 89 138 188 145 136 126 1-monopalmitin 212 141 228 221 256 172 152 281 295 313 92 278 1-monoolein 355 571 380 438 299 357 575 2640 411 493 395 775 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID InChI Key xylulose NIST 553450 173 439205 C00312 LQXVFWRQNMEDEE-PYHARJCCSA-N xylitol 567437 217 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N valine 313502 144 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N uridine 861508 217 6029 C00299 DRTQHJPVMGBUCF-XVFCMESISA-N uric acid 730691 441 1175 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N urea 329351 189 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N UDP-glucuronic acid 585473 217 17473 C00167 HDYANYHVCAPMJV-LXQIFKJMSA-N tyrosine 671252 218 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N tryptophan 780482 202 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N trehalose 948197 191 7427 C01083 HDTRYLNUVZCQOY-LIZSDCNHSA-N trans-4-hydroxyproline 484934 140 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N tocopherol gamma- 1026121 223 92729 C02483 QUEDXNHFTDJVIY-DQCZWYHMSA-N tocopherol alpha- 1067809 237 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N threonine 408777 218 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N threitol 467595 217 169019 C16884 UNXHWFMMPAWVPI-QWWZWVQMSA-N taurine 556690 326 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N sucrose 915139 271 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N squalene 976237 95 638072 C00751 YYGNTYWPHWGJRM-AAJYLUCBSA-N shikimic acid 611100 204 8742 C00493 JXOHGGNKMLTUBP-HSUXUTPPSA-N serine 395020 218 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N salicylic acid 480699 267 338 C00805 YGSDEFSMJLZEOE-UHFFFAOYSA-N ribose 553135 217 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N ribonic acid 599680 292 5460677 C01685 QXKAIJAYHKCRRA-BXXZVTAOSA-N ribitol 575497 217 827 C00474 HEBKCHPVOIAQTA-ZXFHETKHSA-N pyruvic acid 213805 174 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N pyrrole-2-carboxylic acid 394886 240 12473 C05942 WRHZVMBBRYBTKZ-UHFFFAOYSA-N pseudo uridine 813899 217 15047 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N proline 364523 142 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N piperidone 275603 156 12665 XUWHAWMETYGRKB-UHFFFAOYSA-N pipecolinic acid 404121 156 6931662 HXEACLLIILLPRG-RXMQYKEDSA-N phthalic acid 567345 147 1017 C01606 XNGIFLGASWRNHJ-UHFFFAOYSA-N phosphate 345365 314 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N pelargonic acid 399229 117 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N parabanic acid NIST 464991 100 67126 C00802 ZFLIKDUSUDBGCD-UHFFFAOYSA-N palmitoleic acid 706508 311 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 713809 313 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N ornithine 594051 174 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 779120 339 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N N-methylalanine 286855 130 5288725 C02721 GDFAOVXKHJXLEI-VKHMYHEASA-N naproxen 737107 185 156391 C01517 CMWTZPSULFXXJA-VIFPVBQESA-N N-acetylmannosamine 735323 319 439281 C00645 OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-acetylglycine NIST 356109 174 10972 OKJIRPAQVSHGFK-UHFFFAOYSA-N n-acetylglutamate 477776 158 70914 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N n-acetyl-d-hexosamine 746341 319 24139 C03878 OVRNDRQMDRJTHS-FMDGEEDCSA-N myristic acid 634414 285 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N montanic acid 1087377 117 10470 UTOPWMOLSKOLTQ-UHFFFAOYSA-N methionine sulfoxide 637588 128 158980 C02989 QEFRNWWLZKMPFJ-YGVKFDHGSA-N methionine 483560 176 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N methanolphosphate 289520 241 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N mannose 645856 205 18950 C00159 WQZGKKKJIJFFOK-QTVWNMPRSA-N mannitol 663215 319 6251 C00392 FBPFZTCFMRRESA-KVTDHHQDSA-N maltose 946601 204 439186 C00208 GUBGYTABKSRVRQ-PICCSMPSSA-N malic acid 463180 233 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N lyxitol 573587 217 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N lysine 663483 156 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N linoleic acid 777414 150 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N lignoceric acid 978597 132 11197 C08320 QZZGJDVWLFXDLK-UHFFFAOYSA-N levoglucosan 569637 204 2724705 TWNIBLMWSKIRAT-VFUOTHLCSA-N leucine 346101 158 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N lauric acid 547906 117 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N lactic acid 217657 191 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N isothreonic acid 489385 292 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N isoleucine 359251 158 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N inosine 897434 230 6021 C00294 UGQMRVRMYYASKQ-KQYNXXCUSA-N indole-3-lactate 764586 202 92904 C02043 XGILAAMKEQUXLS-UHFFFAOYSA-N indole-3-acetate 684929 202 802 C00954 SEOVTRFCIGRIMH-UHFFFAOYSA-N ibuprofen 537635 160 3672 C01588 HEFNNWSXXWATRW-UHFFFAOYSA-N hypoxanthine 619128 265 790 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxylamine 253158 146 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325318 278 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M histidine 663790 154 6274 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N hippuric acid 637795 206 464 C01586 QIAFMBKCNZACKA-UHFFFAOYSA-N hexuronic acid 667373 160 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hexitol 704741 217 453 C00392 FBPFZTCFMRRESA-UHFFFAOYSA-N hexadecane 525964 85 11006 DCAYPVUWAIABOU-UHFFFAOYSA-N heptadecanoic acid 751309 117 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N glycolic acid 227409 177 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol-3-galactoside 800205 204 16048618 C05401 NHJUPBDCSOGIKX-NTXXKDEISA-N glycerol 344428 205 753 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N glyceric acid 377495 189 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutamine 600000 156 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 529100 246 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose 659798 319 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N gluconic acid lactone 645815 220 7027 C00198 PHOQVHQSTUBQQK-SQOUGZDYSA-N gluconic acid 693148 333 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N fumaric acid 390016 245 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fucose 578299 160 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N ethanolamine 344719 174 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N erythritol 471922 217 222285 C00503 UNXHWFMMPAWVPI-ZXZARUISSA-N dodecanol 507619 243 8193 C02277 LQZZUXJYWNFBMV-UHFFFAOYSA-N docosahexaenoic acid 902819 91 445580 C06429 MBMBGCFOFBJSGT-KUBAVDMBSA-N digitoxose 521798 117 94168 JWFRNGYBHLBCMB-NGJCXOISSA-N cystine 804619 218 595 C01420 LEVWYRKDKASIDU-UHFFFAOYSA-N creatinine 502599 115 588 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N conduritol-beta-epoxide 675635 318 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N citrulline 621404 157 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N citric acid 617342 273 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N citramalic acid 456203 247 1081 C00815 XFTRTWQBIOMVPK-UHFFFAOYSA-N cis-gondoic acid 847372 367 5282768 C16526 BITHHVVYSMSWAG-KTKRTIGZSA-N cholesterol 1078536 129 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N cellobiose 932179 204 6255 C01971 GUBGYTABKSRVRQ-QUYVBRFLSA-N capric acid 451790 229 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N beta-alanine 435564 248 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzylalcohol 280360 165 2879 C01468 WVDDGKGOMKODPV-UHFFFAOYSA-N behenic acid 920648 117 8215 C08281 UKMSUNONTOPOIO-UHFFFAOYSA-N aspartic acid 480387 232 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N arachidonic acid 834339 91 444899 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N arachidic acid 856421 117 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N aminomalonate 455754 218 100714 C00872 JINBYESILADKFW-UHFFFAOYSA-N alpha-ketoglutarate 507392 198 51 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N alanine 243971 116 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N adipic acid 474435 111 196 C06104 WNLRTRBMVRJNCN-UHFFFAOYSA-N acetaminophen 596681 166 1983 C06804 RZVAJINKPMORJF-UHFFFAOYSA-N 5-methoxytryptamine 864466 174 1833 C05659 JTEJPPKMYBDEMY-UHFFFAOYSA-N 3-hydroxybutyric acid 278632 191 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 3-aminoisobutyric acid 452655 248 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N 2-monoolein 941794 129 5319879 UPWGQKDVAURUGE-KTKRTIGZSA-N 2-ketoisocaproic acid 310761 89 70 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-hydroxyvaleric acid 309587 131 98009 JRHWHSJDIILJAT-UHFFFAOYSA-N 2-hydroxyglutaric acid 506306 247 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2-hydroxybutanoic acid 258161 131 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 2,3-dihydroxybutanoic acid NIST 384796 292 250402 LOUGYXZSURQALL-UHFFFAOYSA-N 1-monostearin 959214 203 24699 D01947 VBICKXHEKHSIBG-UHFFFAOYSA-N 1-monopalmitin 901749 129 14900 C01885 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-monoolein 952623 129 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N METABOLITES_END #END