#METABOLOMICS WORKBENCH michaelsa93_20160526_135533_mwtab.txt DATATRACK_ID:638 VERSION 1 CREATED_ON November 16, 2016, 9:38 am #PROJECT PR:PROJECT_TITLE Role of HVCN1 in B cell malignancies PR:PROJECT_SUMMARY The proton channel HVCN1 is expressed in B cell malignancies at high levels but PR:PROJECT_SUMMARY its role remains unclear. From initial experiments during which HVCN1 was PR:PROJECT_SUMMARY downregulated in human multiple myeloma cell lines, we observed an increase in PR:PROJECT_SUMMARY some glycolytic and TCA metabolites. We want to get a better idea if HVCN1 is PR:PROJECT_SUMMARY playing a role in regulating energy metabolism in multiple myeloma. 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 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 #STUDY ST:STUDY_TITLE Role of HVCN1 in B cell malignancies ST:STUDY_SUMMARY The proton channel HVCN1 is expressed in B cell malignancies at high levels but ST:STUDY_SUMMARY its role remains unclear. From initial experiments during which HVCN1 was ST:STUDY_SUMMARY downregulated in human multiple myeloma cell lines, we observed an increase in ST:STUDY_SUMMARY some glycolytic and TCA metabolites. We want to get a better idea if HVCN1 is ST:STUDY_SUMMARY playing a role in regulating energy metabolism in multiple myeloma. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 #SUBJECT SU:SUBJECT_TYPE Cells 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 cl5-1_002 160505dngsa21_2 Genotype:clone 5 HVCN1 shRNA SUBJECT_SAMPLE_FACTORS cl5-2_005 160505dngsa25_2 Genotype:clone 5 HVCN1 shRNA SUBJECT_SAMPLE_FACTORS cl5-3_008 160505dngsa30_2 Genotype:clone 5 HVCN1 shRNA SUBJECT_SAMPLE_FACTORS cl5-4_011 160505dngsa26_1 Genotype:clone 5 HVCN1 shRNA SUBJECT_SAMPLE_FACTORS cl6-2_003 160505dngsa23_1 Genotype:clone 6 HVCN1 shRNA SUBJECT_SAMPLE_FACTORS cl6-2_006 160505dngsa29_2 Genotype:clone 6 HVCN1 shRNA SUBJECT_SAMPLE_FACTORS cl6-3_009 160505dngsa28_2 Genotype:clone 6 HVCN1 shRNA SUBJECT_SAMPLE_FACTORS cl6-4_012 160505dngsa31_1 Genotype:clone 6 HVCN1 shRNA SUBJECT_SAMPLE_FACTORS Scr1_001 160505dngsa22_3 Genotype:Scrambled shRNA SUBJECT_SAMPLE_FACTORS Scr2_004 160505dngsa32_1 Genotype:Scrambled shRNA SUBJECT_SAMPLE_FACTORS Scr3_007 160505dngsa27_2 Genotype:Scrambled shRNA SUBJECT_SAMPLE_FACTORS Scr4_010 160505dngsa24_1 Genotype:Scrambled shRNA #COLLECTION CO:COLLECTION_SUMMARY Cells were harvested and washed in PBS three times before being frozen as cell CO:COLLECTION_SUMMARY pellets. CO:SAMPLE_TYPE Cells #TREATMENT TR:TREATMENT_SUMMARY 3 treatments, 4 samples per treatment group, Treatments are cells with a TR:TREATMENT_SUMMARY scrambled shRNA, clone 5 HVCN1 shRNA, clone 6 HVCN1 shRNA TR:TREATMENT_PROTOCOL_FILENAME StudyDesignMelaniaCapasso_4.6.2016.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Add 0.5mL of extraction solvent to tube, gently pipet to remove all cells, SP:SAMPLEPREP_SUMMARY transfer cells to 2mL eppendorf tube. Repeat for a total of 1mL extraction SP:SAMPLEPREP_SUMMARY solvent + cells in 2mL eppendorf tube. 2. Add 2 small stainless steel grinding SP:SAMPLEPREP_SUMMARY beads to eppendorf tube 3. Use the GenoGrinder to grind for 3 minutes at 1,250 SP:SAMPLEPREP_SUMMARY rpm. 4. Centrifuge at 14,000xg for 5 minutes. 5. Transfer supernatant to a fresh SP:SAMPLEPREP_SUMMARY 2mL eppendorf tube. 6. Add 1mL of extraction solvent to tube containing cell SP:SAMPLEPREP_SUMMARY pellet + beads, and repeat steps 3 and 4. 7. Collect supernatant, and combine SP:SAMPLEPREP_SUMMARY with supernatant collected in step 5. Total volume of extracted sample will be SP:SAMPLEPREP_SUMMARY approximately 2mL. 8. Dry down 50uL of extracted sample in 1.5mL eppendorf tube SP:SAMPLEPREP_SUMMARY for GC-TOF analysis. 9. Store backups in -20 or -80C. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_Extraction_of_Yeast_Cells.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50-330C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI CH:INJECTION_TEMPERATURE 50 C ramped to 250 C by 12 C/s CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION ChromaTOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250 C MS:IONIZATION_ENERGY 70 eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250 C MS:SCAN_RANGE_MOVERZ 85-500 Da MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 85-500 Da MS:SKIMMER_VOLTAGE 1850 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 160505dngsa21_2 160505dngsa25_2 160505dngsa30_2 160505dngsa26_1 160505dngsa23_1 160505dngsa29_2 160505dngsa28_2 160505dngsa31_1 160505dngsa22_3 160505dngsa32_1 160505dngsa27_2 160505dngsa24_1 Factors Genotype:clone 5 HVCN1 shRNA Genotype:clone 5 HVCN1 shRNA Genotype:clone 5 HVCN1 shRNA Genotype:clone 5 HVCN1 shRNA Genotype:clone 6 HVCN1 shRNA Genotype:clone 6 HVCN1 shRNA Genotype:clone 6 HVCN1 shRNA Genotype:clone 6 HVCN1 shRNA Genotype:Scrambled shRNA Genotype:Scrambled shRNA Genotype:Scrambled shRNA Genotype:Scrambled shRNA xylulose NIST 2951 4368 2584 4218 3139 3211 3921 4417 3441 5267 3334 4146 xylose 19693 12587 23080 21405 15998 19349 23983 16769 18476 14708 29582 17763 xylonolactone NIST 443 284 488 434 491 479 722 505 878 440 505 456 xylitol 2492 3697 3539 3175 3234 2692 2934 2824 2925 3007 4155 3205 xanthosine 678 705 330 568 735 864 174 373 553 604 223 665 xanthine 219 322 129 198 200 401 211 184 311 434 123 160 valine 654048 763035 326921 428377 743358 668872 403000 437789 722680 862430 360758 490187 uridine-5-monophosphate 3517 3730 8324 6439 3267 4555 6251 7717 5148 8157 1126 2875 urea 6952 7396 4366 4481 6919 6636 4684 3900 7434 11008 5078 5174 uracil 66502 72952 42078 33592 59646 52940 29962 23812 78262 73168 46305 39334 UDP GlcNAc 58433 57984 89700 62183 51569 64941 92903 58989 52639 47760 120936 68859 UDP-glucuronic acid 2547 2576 1953 1854 2291 1529 2035 1512 1700 2110 3181 1729 tyrosine 510072 840794 281190 351077 672399 704427 397977 377744 583296 962491 325376 411406 tryptophan 159442 235329 108867 121285 206373 207113 140576 130362 169444 237468 116545 133400 trehalose 410 165 492 414 417 553 688 603 481275 379 556 417 trans-4-hydroxy-L-proline 24694 21795 21613 13625 18956 27909 23818 15960 24939 24881 28619 18236 tocopherol alpha- 587 611 566 679 494 309 376 615 195 487 177 549 thymine 3343 2648 1287 1742 2226 2086 958 1097 3114 2396 1417 1718 threonine 918249 1145935 685806 641310 944280 1089907 777815 653972 981499 1219401 845634 713233 threonic acid 361 327 387 356 407 384 33 257 240 399 441 372 terephthalic acid 379 247 354 529 191 372 397 403 258 493 337 271 taurine 4124 9871 9538 21593 6799 6450 13423 8567 13592 4625 24591 21583 sucrose 2422 808 405 1501 476 697 1422 1621 816 111 1021 582 stearic acid 249235 325682 243630 213980 242243 234177 221123 196494 244181 297728 290335 212858 spermine 666 536 239 597 349 612 481 312 1153 701 501 428 spermidine 881 8021 7077 15050 10556 11671 8152 7954 9163 14520 6545 2271 sorbitol 12837 19692 10649 12285 12071 13480 2955 9087 10825 17571 10898 11776 serine 544559 564593 576633 518136 467269 533402 580604 521601 499335 540647 680466 589211 saccharopine 4787 7529 7324 6141 11277 7592 5975 5483 4798 10100 7654 5513 ribulose-5-phosphate 8416 5898 10576 8332 6768 8856 12085 8921 6911 7522 9686 7528 ribose-5-phosphate 25682 1853 44266 17965 17136 25036 40022 2057 21507 13000 41520 16534 ribose 14656 16780 16003 16186 13891 19939 16359 14933 17985 17591 15013 16223 ribitol 15233 47189 16464 21059 27826 25038 11304 22060 21749 46799 23481 36591 pyruvic acid 5058 6909 2556 7413 11591 3178 3062 5798 4062 6737 2487 4462 pyrophosphate 387957 479830 534932 410997 379414 434392 465255 417268 533907 389294 771429 486784 pyridoxal-5-phosphate 1097 849 477 686 892 622 546 459 412 861 492 986 putrescine 70243 50410 64465 64685 51885 52250 46423 43411 43209 47196 75217 53733 proline 2549568 2255049 1878988 2169727 2261789 2449722 2192413 2253615 2702667 2756200 2601584 2207438 pipecolinic acid 4667 6049 2424 2157 6158 4865 2226 1831 5961 6592 2114 2704 p-hydroxylphenyllactic acid 8864 13324 3194 4000 6484 5703 3130 3221 5893 10735 2445 5008 phosphoethanolamine 7829 8375 8917 6855 7644 10186 7052 5865 6333 8859 8194 6286 phosphoenolpyruvate 787 1219 828 1029 1690 1038 1068 1177 815 984 937 943 phosphate 908263 892621 696987 927676 828849 653504 622633 860326 686221 810964 699282 858198 phenylalanine 275986 367289 148366 170884 325394 350465 194974 185022 262669 378496 172039 200350 pentitol 89 711 343 636 96 460 497 502 123 57 391 76 pentadecanoic acid 3927 5317 4335 3755 5044 4964 3960 3581 4293 5787 4335 4083 pelargonic acid 22051 25743 21449 21648 20701 22761 20833 19751 24151 26588 24350 22712 pantothenic acid 5179 5277 2821 3593 3690 5031 3545 2908 5241 4433 4456 3144 palmitoleic acid 945 1249 1240 904 734 1109 855 976 1083 1436 920 1208 palmitic acid 48739 64306 51275 42529 53462 53342 44605 42741 50103 61625 51371 45493 palatinitol 650 344 389 319 385 367 414 421 528 265 326 403 oxoproline 688245 634635 852370 624867 531707 772085 951147 526298 680992 396484 1186296 616951 oxalic acid 760 1358 185 127 244 1321 469 258 763 143 890 275 orotic acid 550 693 380 364 453 331 277 355 363 326 517 460 ornithine 25508 26611 23659 30072 30398 40868 28642 27933 29933 43627 23147 24361 O-phosphoserine 217 665 1150 657 599 890 1497 846 749 539 4371 510 oleic acid 4500 7247 6072 5589 6147 6416 3982 5533 5230 7490 4232 5568 octadecanol 1370 1342 844 892 1555 1140 648 552 1465 1188 844 908 N-methylalanine 7558 7514 4650 5925 8512 8898 5107 6022 20444 9356 5548 6047 nicotinamide 137928 108544 174497 103164 92045 130468 153144 86700 139437 92606 200853 99803 N-acetylmannosamine 1339 1859 1858 1373 1735 1194 1817 1302 1368 1569 2075 1210 N-acetylglutamate 1230 1615 1338 995 1125 1192 1186 856 1595 924 1041 972 n-acetyl-d-hexosamine 315 468 742 732 593 691 771 640 134 732 722 415 N-acetyl-D-galactosamine 2628 3289 1647 2266 2612 1588 1635 1668 1806 1724 1505 2415 N-acetylaspartic acid 20677 26231 20178 33619 18255 17828 14390 26414 18445 27054 18410 38583 myristic acid 4768 7180 5004 4199 4274 6007 4391 4212 5190 6598 4571 3935 myo-inositol 742124 1442713 1167368 1507511 1675724 938211 1091181 1736341 721519 1131953 1249419 1147404 monomyristin 204 292 310 233 244 258 129 305 719 296 251 160 methionine sulfoxide 21419 13993 7561 5276 9824 9200 7114 5138 7481 7145 7745 8038 methionine 105442 154667 80897 71255 115842 154156 103055 72510 126350 135539 79376 81795 methanolphosphate 7768 10525 15104 11086 8993 11170 8547 12499 9880 13945 7177 9869 mannose-6-phosphate NIST 240 122 168 184 216 173 110 166 175 156 157 171 mannitol 3942 7407 10303 5782 6275 9052 4853 5530 6798 6559 7527 5208 malic acid 26483 27118 19663 22518 26846 31788 19809 18977 25097 21435 21719 22586 maleimide 8912 8049 6315 7114 7279 6278 5450 6796 8530 6417 6212 7154 lyxitol 31701 58844 11167 38259 46286 18914 37075 38905 17180 41945 17643 28218 lysine 32555 179878 106080 130818 170860 214241 158134 146550 181884 277334 127694 112234 lignoceric acid 1489 925 1009 810 1192 930 909 1023 952 1266 742 1115 levoglucosan 1101 636 545 264 764 394 481 461 920 430 636 260 leucine 496811 543312 240107 332156 572085 552984 266640 310957 511729 625205 242828 306407 lauric acid 21289 18632 16992 18641 17520 15287 17550 18680 15010 18173 18140 19931 lactulose 4072 5323 4861 8414 3543 3026 10968 5109 2937 10565 4393 4658 lactose 538 544 300 744 531 403 813 579 373 1041 170 526 lactitol 315 79 317 446 292 222 181 305 532 200 125 369 lactic acid 65046 63840 45981 60944 57990 34746 39351 45207 70891 64286 49719 60959 isothreonic acid 9010 12590 6786 6558 8857 9144 6119 6365 8569 11684 8746 7777 isoleucine 600004 726721 262674 360745 717733 665967 320319 372949 644857 844765 304789 408610 isohexonic acid 1505 1336 1888 1463 1055 2145 1983 1494 1931 1167 2112 1428 inositol-4-monophosphate 2828 2724 4066 2976 2354 2023 1385 2292 2317 2642 2028 2997 inosine-5-monophosphate 85701 51958 14351 68179 113041 30332 14479 60311 40669 59140 7860 54065 inosine 46644 35363 61611 50130 33711 45933 58279 41623 38301 32192 46864 44328 indole-3-lactate 3632 5621 1588 2069 3624 4006 2010 1319 3406 6042 1340 1940 hypoxanthine 178514 195743 214663 189113 147924 175334 207521 168704 172770 165788 194791 189654 hydroxylamine 30491 32120 19580 28491 27892 11783 19626 28544 30379 30924 22640 27563 hydroquinone 462 568 441 812 433 765 415 451 567 587 533 448 homoserine 1162 1528 1072 656 1341 1207 805 725 1289 1059 1414 1065 histidine 52012 99749 33188 51666 98047 92817 49012 62435 68498 131920 37430 57458 hexuronic acid 6414 5261 8198 6155 4951 6467 6884 6709 5747 4759 9625 7082 hexose-6-phosphate 294 478 412 519 282 212 318 205 359 366 335 530 hexose 1883 3563 515 1976 2924 2655 2253 2052 2077 2233 2844 2022 hexitol 23598 27920 41729 28956 37538 24792 45653 37204 20735 28095 52860 29714 heptadecanoic acid 5645 6639 4650 4213 4722 4668 5686 4129 4372 5577 7813 4142 guanosine 1576 2025 3121 2133 1243 1998 2794 1782 2135 2707 2100 1709 guanine 4929 7995 5877 4694 5574 4559 5572 3895 4985 8136 5713 4358 glycyl tyrosine 473 417 599 598 452 639 764 401 632 561 876 365 glycolic acid 689 370 536 568 511 629 446 312 680 436 1229 450 glycocyamine 7144 8900 5161 9774 6328 16368 10629 8399 18283 6107 4728 5008 glycine 1581113 1644539 1437796 1086775 1474104 1395546 1342295 1254308 1647730 1666999 1530339 1304317 glycerol-alpha-phosphate 196402 198737 124128 152382 135738 115059 130411 141847 126982 111220 144176 166245 glycerol-3-galactoside 1681 2967 1022 819 955 787 1116 865 1039 1812 1058 1948 glyceric acid 2064 2140 1960 2253 1952 1748 2310 2246 1866 1917 1737 1867 glutathione 988 1993 669 3242 1114 893 769 1026 627 857 772 4154 glutaric acid 2364 3641 2237 936 4451 3040 2463 1422 2349 3222 2313 1909 glutamine 1014 2394 3116 10831 5393 12353 7078 17378 20796 16047 3458 3474 glutamic acid 949697 637220 1460862 1123833 972942 1419494 1635622 1181705 771605 548958 2331288 1022105 glucose-6-phosphate 1163 954 1037 917 827 854 907 722 956 933 1037 840 glucose-1-phosphate 733 507 4995 4315 275 3807 4907 575 3864 5172 5505 4322 glucose 4081 4613 3636 4415 4555 3562 3069 4031 3057 4623 3336 2947 glucoheptulose 1460 4276 367 1515 2702 1934 1087 1692 1600 3976 1254 1926 galactinol 1056 742 314 918 1317 446 357 668 629 765 218 780 fumaric acid 30989 29412 18608 15988 25805 23793 19114 15540 25481 20078 21351 20159 fucose 7249 5508 6239 5263 4068 5720 5998 4073 6721 6238 5757 5390 fructose-6-phosphate 2380 1465 1466 1112 1253 465 1335 622 1216 678 1347 1599 fructose-1-phosphate 499 478 648 2157 435 397 435 360 528 366 570 1835 fructose 1481 2224 1339 2463 1256 1618 985 1986 1518 2003 1334 1696 ethanolamine 85679 63682 74513 77236 67453 91214 71223 45632 149795 73320 100471 95172 erythrose 2129 3051 873 1108 1821 1805 749 1032 2135 3303 889 1748 erythritol 18463 24630 14631 18198 18079 15009 14097 17291 18218 23787 18273 19334 dodecanol 850 620 809 815 667 639 918 839 820 743 488 722 docosahexaenoic acid 2064 3111 4345 2767 2070 2858 3381 2684 2150 2487 5021 3027 dihydroxyacetone 2290 2647 1167 1479 1023 2245 1223 1084 417 2982 1185 1453 dihydrocholesterol 2639 457 2916 2787 2636 1672 2033 2320 2148 1439 846 2543 D-erythro-sphingosine 3862 8704 9040 7163 6756 6966 8152 7951 7236 8307 6257 6119 dehydroabietic acid 1430 1408 1075 1103 1042 1022 928 1100 1093 1216 1150 1086 cytidine-5-monophosphate 2835 3000 1508 1510 2780 1855 1037 1489 1411 2301 1265 2005 cytidine 3275 2251 2567 3752 3045 1286 1520 2794 1670 3543 1613 3099 cystine 2492 3919 3877 3878 2589 4175 3607 4258 6779 6406 2782 2066 cysteine-glycine 3587 12694 26737 34055 19883 20300 25583 28824 24757 19021 35547 26035 cysteine 486405 529853 647920 540024 463492 499069 594124 472698 499622 474610 576216 644203 creatinine 49154 32161 105079 74527 23761 29586 105287 57749 46106 34465 104762 67857 citric acid 30678 41725 31019 28246 33186 34872 28005 27556 32381 36210 38023 28547 cis-gondoic acid 414 343 403 259 214 483 391 200 330 181 419 252 cholesterol 983102 810566 1155947 930908 1056897 644549 971051 899158 570269 985975 590884 959200 cerotinic aci 819 639 602 783 1008 602 480 779 755 857 479 710 capric acid 1662 1907 1626 1093 1340 1637 1453 1154 1839 1480 2063 1166 bisphosphoglycerol NIST 4968 988 989 1861 1259 906 894 2303 741 1915 605 1598 beta-glycerolphosphate 2260 4246 2674 3010 3687 2597 1907 3028 3284 4539 2676 2652 beta-alanine 22249 23839 26967 22475 16803 18385 24274 17947 21887 24057 31663 24696 benzoic acid 6132 4140 6504 4507 7548 3790 5347 4338 5903 3796 9654 5311 behenic acid 2028 2035 1647 1599 1820 2437 1366 1517 1945 2018 1437 1780 aspartic acid 3176097 2049837 4767763 4772904 2313277 2995986 4237565 4800205 2627491 1427104 2232869 4568411 asparagine 169899 183066 109456 82942 127812 131322 131083 86722 133743 120067 137800 102049 arachidic acid 5423 5313 3801 3344 539 3548 2041 2327 4020 4359 3417 2028 arabitol 31701 47302 11958 38259 46286 14018 13847 17925 22277 34410 42842 35733 aminomalonate 92761 108243 97932 67555 93289 117023 136434 68858 98491 116436 134813 81601 alpha-ketoglutarate 1755 2056 2061 1817 1813 1894 1985 1619 1707 1666 1662 2194 alpha-aminoadipic acid 15345 18172 17820 16194 29153 21476 20169 15450 13550 18756 21128 16752 alanine 1253035 984638 675939 966481 1326767 910930 693697 879713 1052623 1353110 804122 920728 adipic acid 2290 1038 820 1072 1722 1614 1223 906 1078 1415 1337 1119 adenosine-5-monophosphate 88188 59371 169909 188097 91091 80658 119284 189121 79292 137662 88467 176644 adenosine 1452 1242 1988 2609 1141 1678 1760 1218 1343 1549 1834 1652 adenine 19324 20386 18129 18198 16417 17472 15473 15121 16226 21290 20108 17020 aconitic acid 624 537 291 344 480 271 269 201 482 377 355 444 5-methoxytryptamine 3289 1887 2816 2588 2565 2393 2530 1826 1824 2025 2672 1203 5-deoxy-5-methylthioadenosine 3887 3898 5838 3428 3144 3238 3985 3620 7836 4850 3998 4002 5-aminovaleric acid 23323 23108 23903 22170 17128 20990 20949 19701 19994 20639 29503 22296 3-phosphoglycerate 1673 2134 1430 1439 4507 1624 1527 4034 1138 2076 1533 1288 3-phenyllactic acid 2872 4581 1577 2501 2666 3384 2159 2272 2889 4836 895 2571 3 hydroxy-3-methylglutaric acid 1151 1131 1502 982 996 1156 1627 401 1570 1208 1233 1635 2-monopalmitin 34132 20612 20778 17920 16553 14544 16560 13810 13557 16939 17601 21250 2-monoolein 3949 1398 3990 3596 3863 3436 2967 3338 3425 3046 3822 4652 2-hydroxypyrazinyl-2-propenoic acid ethyl ester NIST 1263 1030 911 914 914 554 1286 1325 870 948 1147 1056 2-hydroxyglutaric acid 40626 47111 40770 29048 36264 42025 40310 29186 37646 40785 48594 35322 1-monostearin 388 526 426 404 467 398 436 398 380 480 528 405 1-monopalmitin 2065 1883 2064 1880 1575 1813 1728 1292 1473 1972 2105 2035 1-monoolein 1300 828 1714 5405 1646 1645 1634 1340 508872 1051 1507 1733 1-methylinosine NIST 688 449 330 128 547 374 369 305 457 406 293 433 1-hexadecanol 1659 1757 1998 1889 1583 1722 1480 995 1377 1700 1324 1326 1,2-anhydro-myo-inositol NIST 778 650 601 467 695 664 896 511 696 429 761 418 2,5-dihydroxypyrazine NIST 123161 78261 89880 70676 79552 90828 118065 50411 71894 43013 123832 77793 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Quantified m/z KEGG ID PubChem ID xylulose NIST 553450 173 C00312 439205 xylose 544100 103 xylonolactone NIST 535176 217 C02266 439692 xylitol 567437 217 C00379 6912 xanthosine 926133 325 C01762 64959 xanthine 701688 353 C00385 1188 valine 313502 144 C00183 6287 uridine-5-monophosphate 980179 169 6030 urea 338716 189 C00086 1176 uracil 385735 241 C00106 1174 UDP GlcNAc 627437 226 C00043 445675 UDP-glucuronic acid 587601 217 C00167 17473 tyrosine 671252 218 C00082 6057 tryptophan 780482 202 C00078 6305 trehalose 948197 191 trans-4-hydroxy-L-proline 459475 158 tocopherol alpha- 1067809 237 C00376 638015 thymine 420133 255 C00178 1135 threonine 409568 218 C00188 6288 threonic acid 497572 292 C01620 5460407 terephthalic acid 612262 295 C06337 7489 taurine 556690 326 C00245 1123 sucrose 912704 271 C00089 5988 stearic acid 787622 117 C01530 5281 spermine 929702 86 spermidine 792924 144 C00315 1102 sorbitol 667922 217 C00794 5780 serine 395020 218 C00065 5951 saccharopine 865907 156 C00449 160556 ribulose-5-phosphate 735908 357 C00199 439184 ribose-5-phosphate 731096 315 C00117 439167 ribose 553135 217 C00121 5779 ribitol 575497 217 C00474 827 pyruvic acid 211668 174 C00022 1060 pyrophosphate 327517 110 C00013 1023 pyridoxal-5-phosphate 825754 219 C00018 1051 putrescine 588119 174 C00138 1049 proline 364716 142 C00148 145742 pipecolinic acid 404121 156 6931662 p-hydroxylphenyllactic acid 654036 308 C03672 9378 phosphoethanolamine 603912 299 C00346 1015 phosphoenolpyruvate 518184 211 phosphate 348274 314 C00009 1004 phenylalanine 537804 218 C00079 6140 pentitol 563801 307 D00061 827 pentadecanoic acid 674647 117 C16537 13849 pelargonic acid 399229 117 C01601 8158 pantothenic acid 690887 291 C12276 6613 palmitoleic acid 704511 311 C08362 445638 palmitic acid 713809 313 C00249 985 palatinitol 996670 204 oxoproline 485935 156 C01879 7405 oxalic acid 260513 190 C00209 971 orotic acid 586317 254 C00295 967 ornithine 527113 142 C00077 6262 O-phosphoserine 624355 356 C01005 57689797 oleic acid 779120 339 C00712 445639 octadecanol 755409 327 8221 N-methylalanine 285825 130 C02721 nicotinamide 471602 179 C00153 936 N-acetylmannosamine 735323 319 C00645 439281 N-acetylglutamate 604748 216 C00624 70914 n-acetyl-d-hexosamine 746341 319 C03878 24139 N-acetyl-D-galactosamine 723255 202 N-acetylaspartic acid 548028 158 C01042 65065 myristic acid 634414 285 C06424 11005 myo-inositol 730022 305 C00137 892 monomyristin 838305 343 79050 methionine sulfoxide 637588 128 C02989 158980 methionine 483560 176 C00073 6137 methanolphosphate 289520 241 13130 mannose-6-phosphate NIST 822643 387 C00275 65127 mannitol 663215 319 C00392 6251 malic acid 463180 233 C00711 525 maleimide 245118 154 C07272 10935 lyxitol 573587 217 C00532 439255 lysine 663483 156 C00047 5962 lignoceric acid 978597 132 C08320 11197 levoglucosan 569637 204 2724705 leucine 345168 158 C00123 6106 lauric acid 547906 117 C02679 3893 lactulose 929908 204 C07064 11333 lactose 935640 191 C00243 440995 lactitol 959541 361 C13542 157355 lactic acid 217657 191 C01432 612 isothreonic acid 489385 292 C00639 151152 isoleucine 359251 158 C00407 6306 isohexonic acid 698302 333 604 inositol-4-monophosphate 845976 315 C03546 440043 inosine-5-monophosphate 1018687 169 C00130 8582 inosine 897184 230 C00294 6021 indole-3-lactate 764586 202 C02043 92904 hypoxanthine 619128 265 C00262 790 hydroxylamine 253158 146 C00192 787 hydroquinone 422583 239 C00530 785 homoserine 443878 218 C00263 12647 histidine 663790 154 C00135 6274 hexuronic acid 667373 160 152867 hexose-6-phosphate 806282 387 C02965 208 hexose 642640 319 C00738 206 hexitol 704741 217 C00392 453 heptadecanoic acid 751309 117 10465 guanosine 954962 324 C00387 6802 guanine 744307 352 C00242 764 glycyl tyrosine 922071 174 92829 glycolic acid 227636 177 C00160 757 glycocyamine 510732 171 C00581 763 glycine 368707 248 C00037 750 glycerol-alpha-phosphate 590747 357 C03189 754 glycerol-3-galactoside 805227 204 C05401 16048618 glyceric acid 377495 189 C00258 439194 glutathione 761296 213 C00051 124886 glutaric acid 421260 261 C00489 743 glutamine 600315 156 C00064 5961 glutamic acid 489240 174 C00025 33032 glucose-6-phosphate 810287 387 C01172 439427 glucose-1-phosphate 597071 217 C00103 65533 glucose 659798 319 C00221 64689 glucoheptulose 828606 217 C02076 5459879 galactinol 1017580 204 C01235 11727586 fumaric acid 390016 245 C00122 444972 fucose 578299 160 C02095 439650 fructose-6-phosphate 804279 315 C05345 440641 fructose-1-phosphate 803180 387 C01094 439394 fructose 641863 307 C02336 439709 ethanolamine 343800 174 C00189 700 erythrose 443306 205 C01796 439574 erythritol 471922 217 C00503 222285 dodecanol 507619 243 C02277 8193 docosahexaenoic acid 902819 91 dihydroxyacetone 332120 89 C00184 670 dihydrocholesterol 1082070 215 C12978 66066 D-erythro-sphingosine 859500 204 dehydroabietic acid 850374 239 C12078 94391 cytidine-5-monophosphate 700635 243 cytidine 934269 223 cystine 804619 218 C01420 595 cysteine-glycine 715335 220 C01419 439498 cysteine 500158 220 C00097 5862 creatinine 502599 115 C00791 588 citric acid 617342 273 C00158 311 cis-gondoic acid 847372 367 C16526 5282768 cholesterol 1078536 129 C00187 5997 cerotinic aci 1033286 145 10469 capric acid 452386 229 C01571 2969 bisphosphoglycerol NIST 764660 299 102018 beta-glycerolphosphate 574470 243 C02979 2526 beta-alanine 435564 248 C00099 239 benzoic acid 339214 179 C00180 243 behenic acid 920648 117 C08281 8215 aspartic acid 433075 160 C00049 5960 asparagine 553078 188 C00152 6267 arachidic acid 856421 117 C06425 10467 arabitol 570685 217 C01904 94154 aminomalonate 455754 218 C00872 100714 alpha-ketoglutarate 507392 198 C00026 51 alpha-aminoadipic acid 573295 260 alanine 243971 116 C00041 5950 adipic acid 474435 111 C06104 196 adenosine-5-monophosphate 1041375 315 C00020 6083 adenosine 918039 236 C00212 60961 adenine 646534 264 C00147 190 aconitic acid 586815 229 C00417 643757 5-methoxytryptamine 864466 174 C05659 1833 5-deoxy-5-methylthioadenosine 967036 236 C00170 439176 5-aminovaleric acid 536657 174 C00431 138 3-phosphoglycerate 610734 227 C00597 724 3-phenyllactic acid 516011 193 3 hydroxy-3-methylglutaric acid 519310 247 C03761 1662 2-monopalmitin 890356 129 123409 2-monoolein 941794 129 5319879 2-hydroxypyrazinyl-2-propenoic acid ethyl ester NIST 493127 121 2-hydroxyglutaric acid 506306 247 C02630 43 1-monostearin 959214 203 D01947 24699 1-monopalmitin 901749 129 C01885 14900 1-monoolein 952623 129 5283468 1-methylinosine NIST 1026110 259 65095 1-hexadecanol 679596 299 C00823 2682 1,2-anhydro-myo-inositol NIST 651472 318 119054 2,5-dihydroxypyrazine NIST 397526 241 23368901 METABOLITES_END #END