#METABOLOMICS WORKBENCH michaelsa93_20160516_140733_mwtab.txt DATATRACK_ID:633 VERSION 1 CREATED_ON November 16, 2016, 9:24 am #PROJECT PR:PROJECT_TITLE Impact of glucose on the central metabolome of C. minutissima PR:PROJECT_SUMMARY Axenic Chlorella minutissima (UTEX 2341) was grown under mixotrophic and PR:PROJECT_SUMMARY autotrophic conditions to compare metabolome differences. The purpose of this PR:PROJECT_SUMMARY study was to understand how glucose impacted the central metabolome of C. PR:PROJECT_SUMMARY minutissima. 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 Impact of glucose on the central metabolome of C. minutissima ST:STUDY_SUMMARY Axenic Chlorella minutissima (UTEX 2341) was grown under mixotrophic and ST:STUDY_SUMMARY autotrophic conditions to compare metabolome differences. The purpose of this ST:STUDY_SUMMARY study was to understand how glucose impacted the central metabolome of C. ST:STUDY_SUMMARY minutissima. 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 Chlorella minutissima SU:TAXONOMY_ID 3081 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS BH1 140529bmssa01_1 Glucose conc:10 g/L Sample day=1; Culture #=1 SUBJECT_SAMPLE_FACTORS BH2 140529bmssa02_1 Glucose conc:10 g/L Sample day=1; Culture #=2 SUBJECT_SAMPLE_FACTORS BH3 140529bmssa03_1 Glucose conc:10 g/L Sample day=1; Culture #=3 SUBJECT_SAMPLE_FACTORS BH5 140529bmssa04_1 Glucose conc:10 g/L Sample day=1; Culture #=5 SUBJECT_SAMPLE_FACTORS BH6 140529bmssa05_1 Glucose conc:10 g/L Sample day=1; Culture #=6 SUBJECT_SAMPLE_FACTORS BH7 140529bmssa06_1 Glucose conc:0 g/L Sample day=1; Culture #=7 SUBJECT_SAMPLE_FACTORS BH8 140529bmssa07_1 Glucose conc:0 g/L Sample day=1; Culture #=8 SUBJECT_SAMPLE_FACTORS BH9 140529bmssa08_1 Glucose conc:0 g/L Sample day=1; Culture #=9 SUBJECT_SAMPLE_FACTORS BH10 140529bmssa09_1 Glucose conc:0 g/L Sample day=1; Culture #=10 SUBJECT_SAMPLE_FACTORS BH11 140529bmssa10_1 Glucose conc:0 g/L Sample day=1; Culture #=11 SUBJECT_SAMPLE_FACTORS BH12 140529bmssa11_1 Glucose conc:0 g/L Sample day=1; Culture #=12 SUBJECT_SAMPLE_FACTORS BH13 140529bmssa12_1 Glucose conc:10 g/L Sample day=2; Culture #=1 SUBJECT_SAMPLE_FACTORS BH14 140529bmssa13_1 Glucose conc:10 g/L Sample day=2; Culture #=2 SUBJECT_SAMPLE_FACTORS BH15 140529bmssa14_1 Glucose conc:10 g/L Sample day=2; Culture #=3 SUBJECT_SAMPLE_FACTORS BH16 140529bmssa15_1 Glucose conc:10 g/L Sample day=2; Culture #=4 SUBJECT_SAMPLE_FACTORS BH17 140529bmssa16_1 Glucose conc:10 g/L Sample day=2; Culture #=5 SUBJECT_SAMPLE_FACTORS BH18 140529bmssa17_1 Glucose conc:10 g/L Sample day=2; Culture #=6 SUBJECT_SAMPLE_FACTORS BH19 140529bmssa18_1 Glucose conc:0 g/L Sample day=2; Culture #=7 SUBJECT_SAMPLE_FACTORS BH20 140529bmssa19_1 Glucose conc:0 g/L Sample day=2; Culture #=8 SUBJECT_SAMPLE_FACTORS BH21 140529bmssa20_1 Glucose conc:0 g/L Sample day=2; Culture #=9 SUBJECT_SAMPLE_FACTORS BH22 140529bmssa21_1 Glucose conc:0 g/L Sample day=2; Culture #=10 SUBJECT_SAMPLE_FACTORS BH23 140529bmssa22_1 Glucose conc:0 g/L Sample day=2; Culture #=11 SUBJECT_SAMPLE_FACTORS BH24 140529bmssa23_1 Glucose conc:0 g/L Sample day=2; Culture #=12 SUBJECT_SAMPLE_FACTORS BH25 140529bmssa24_1 Glucose conc:10 g/L Sample day=3; Culture #=1 SUBJECT_SAMPLE_FACTORS BH26 140529bmssa25_1 Glucose conc:10 g/L Sample day=3; Culture #=2 SUBJECT_SAMPLE_FACTORS BH27 140529bmssa26_1 Glucose conc:10 g/L Sample day=3; Culture #=3 SUBJECT_SAMPLE_FACTORS BH28 140529bmssa27_1 Glucose conc:10 g/L Sample day=3; Culture #=4 SUBJECT_SAMPLE_FACTORS BH29 140529bmssa28_1 Glucose conc:10 g/L Sample day=3; Culture #=5 SUBJECT_SAMPLE_FACTORS BH30 140529bmssa29_1 Glucose conc:10 g/L Sample day=3; Culture #=6 SUBJECT_SAMPLE_FACTORS BH31 140529bmssa30_1 Glucose conc:0 g/L Sample day=3; Culture #=7 SUBJECT_SAMPLE_FACTORS BH32 140529bmssa31_1 Glucose conc:0 g/L Sample day=3; Culture #=8 SUBJECT_SAMPLE_FACTORS BH33 140529bmssa33_1 Glucose conc:0 g/L Sample day=3; Culture #=9 SUBJECT_SAMPLE_FACTORS BH34 140529bmssa34_1 Glucose conc:0 g/L Sample day=3; Culture #=10 SUBJECT_SAMPLE_FACTORS BH35 140529bmssa35_1 Glucose conc:0 g/L Sample day=3; Culture #=11 SUBJECT_SAMPLE_FACTORS BH36 140529bmssa36_1 Glucose conc:0 g/L Sample day=3; Culture #=12 SUBJECT_SAMPLE_FACTORS BH37 140529bmssa37_1 Glucose conc:10 g/L Sample day=4; Culture #=1 SUBJECT_SAMPLE_FACTORS BH38 140529bmssa39_1 Glucose conc:10 g/L Sample day=4; Culture #=2 SUBJECT_SAMPLE_FACTORS BH39 140529bmssa40_1 Glucose conc:10 g/L Sample day=4; Culture #=3 SUBJECT_SAMPLE_FACTORS BH40 140529bmssa41_1 Glucose conc:10 g/L Sample day=4; Culture #=4 SUBJECT_SAMPLE_FACTORS BH41 140529bmssa42_1 Glucose conc:10 g/L Sample day=4; Culture #=5 SUBJECT_SAMPLE_FACTORS BH42 140529bmssa43_1 Glucose conc:10 g/L Sample day=4; Culture #=6 SUBJECT_SAMPLE_FACTORS BH43 140529bmssa44_1 Glucose conc:0 g/L Sample day=4; Culture #=7 SUBJECT_SAMPLE_FACTORS BH44 140529bmssa45_1 Glucose conc:0 g/L Sample day=4; Culture #=8 SUBJECT_SAMPLE_FACTORS BH45 140529bmssa46_1 Glucose conc:0 g/L Sample day=4; Culture #=9 SUBJECT_SAMPLE_FACTORS BH46 140529bmssa47_1 Glucose conc:0 g/L Sample day=4; Culture #=10 SUBJECT_SAMPLE_FACTORS BH47 140529bmssa48_1 Glucose conc:0 g/L Sample day=4; Culture #=11 SUBJECT_SAMPLE_FACTORS BH48 140529bmssa49_1 Glucose conc:0 g/L Sample day=4; Culture #=12 SUBJECT_SAMPLE_FACTORS BH49 140529bmssa50_1 Glucose conc:10 g/L Sample day=5; Culture #=1 SUBJECT_SAMPLE_FACTORS BH50 140530bmssa01_1 Glucose conc:10 g/L Sample day=5; Culture #=2 SUBJECT_SAMPLE_FACTORS BH51 140530bmssa02_1 Glucose conc:10 g/L Sample day=5; Culture #=3 SUBJECT_SAMPLE_FACTORS BH52 140530bmssa04_1 Glucose conc:10 g/L Sample day=5; Culture #=4 SUBJECT_SAMPLE_FACTORS BH53 140530bmssa05_1 Glucose conc:10 g/L Sample day=5; Culture #=5 SUBJECT_SAMPLE_FACTORS BH54 140530bmssa06_1 Glucose conc:10 g/L Sample day=5; Culture #=6 SUBJECT_SAMPLE_FACTORS BH55 140530bmssa07_1 Glucose conc:0 g/L Sample day=5; Culture #=7 SUBJECT_SAMPLE_FACTORS BH56 140530bmssa08_1 Glucose conc:0 g/L Sample day=5; Culture #=8 SUBJECT_SAMPLE_FACTORS BH57 140530bmssa09_1 Glucose conc:0 g/L Sample day=5; Culture #=9 SUBJECT_SAMPLE_FACTORS BH58 140530bmssa10_1 Glucose conc:0 g/L Sample day=5; Culture #=10 SUBJECT_SAMPLE_FACTORS BH59 140530bmssa11_1 Glucose conc:0 g/L Sample day=5; Culture #=11 SUBJECT_SAMPLE_FACTORS BH60 140530bmssa12_1 Glucose conc:0 g/L Sample day=5; Culture #=12 SUBJECT_SAMPLE_FACTORS BH61 140530bmssa13_1 Glucose conc:10 g/L Sample day=6; Culture #=1 SUBJECT_SAMPLE_FACTORS BH62 140530bmssa14_1 Glucose conc:10 g/L Sample day=6; Culture #=2 SUBJECT_SAMPLE_FACTORS BH63 140530bmssa15_1 Glucose conc:10 g/L Sample day=6; Culture #=3 SUBJECT_SAMPLE_FACTORS BH64 140530bmssa16_1 Glucose conc:10 g/L Sample day=6; Culture #=4 SUBJECT_SAMPLE_FACTORS BH65 140530bmssa17_1 Glucose conc:10 g/L Sample day=6; Culture #=5 SUBJECT_SAMPLE_FACTORS BH66 140530bmssa18_1 Glucose conc:10 g/L Sample day=6; Culture #=6 SUBJECT_SAMPLE_FACTORS BH67 140530bmssa19_1 Glucose conc:0 g/L Sample day=6; Culture #=7 SUBJECT_SAMPLE_FACTORS BH68 140530bmssa20_1 Glucose conc:0 g/L Sample day=6; Culture #=8 SUBJECT_SAMPLE_FACTORS BH69 140530bmssa21_1 Glucose conc:0 g/L Sample day=6; Culture #=9 SUBJECT_SAMPLE_FACTORS BH70 140530bmssa22_1 Glucose conc:0 g/L Sample day=6; Culture #=10 SUBJECT_SAMPLE_FACTORS BH71 140530bmssa23_1 Glucose conc:0 g/L Sample day=6; Culture #=11 SUBJECT_SAMPLE_FACTORS BH72 140530bmssa24_1 Glucose conc:0 g/L Sample day=6; Culture #=12 #COLLECTION CO:COLLECTION_SUMMARY Samples were collected daily from each culture over 5 days (starting at day = 0) CO:SAMPLE_TYPE Cells #TREATMENT TR:TREATMENT_SUMMARY Cultures #1-6 were supplied with 10 g/L glucose, cultures #7-12 were not TR:TREATMENT_SUMMARY supplied with glucose (autotrophic) TR:TREATMENT_PROTOCOL_FILENAME Objective_2_Exp_6_Mixo_Metabolomics.xlsx TR:TREATMENT_PROTOCOL_COMMENTS Cultures were grown with 125 ml/min air, 10,000 lux illumination #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Quenching 1. Add 5mL of quenching solvent to each 15mL tube, and let sit for at SP:SAMPLEPREP_SUMMARY least 30 minutes in ice bath to get to temperature. 2. Add 1mL of cell culture SP:SAMPLEPREP_SUMMARY (OD600=1.5) to tube, cap, and gently invert several times. 3. Centrifuge 1,000xg SP:SAMPLEPREP_SUMMARY for 5 minutes. 4. Remove supernatant, and store supernatant and cell pellet in SP:SAMPLEPREP_SUMMARY -80C until further use. Extraction 1. Add 0.5mL of extraction solvent to tube, SP:SAMPLEPREP_SUMMARY gently pipet to remove all cells, transfer cells to 2mL eppendorf tube. Repeat SP:SAMPLEPREP_SUMMARY for a total of 1mL extraction solvent + cells in 2mL eppendorf tube. 2. Add 2 SP:SAMPLEPREP_SUMMARY small stainless steel grinding beads to eppendorf tube 3. Use the GenoGrinder to SP:SAMPLEPREP_SUMMARY grind for 3 minutes at 1,250 rpm. 4. Centrifuge at 14,000xg for 5 minutes. 5. SP:SAMPLEPREP_SUMMARY Transfer supernatant to a fresh 2mL eppendorf tube. 6. Add 1mL of extraction SP:SAMPLEPREP_SUMMARY solvent to tube containing cell pellet + beads, and repeat steps 3 and 4. 7. SP:SAMPLEPREP_SUMMARY Collect supernatant, and combine with supernatant collected in step 5. Total SP:SAMPLEPREP_SUMMARY volume of extracted sample will be approximately 2mL. 8. Dry down 50uL of SP:SAMPLEPREP_SUMMARY extracted sample in 1.5mL eppendorf tube for GC-TOF analysis. 9. Store backups SP:SAMPLEPREP_SUMMARY in -20 or -80C. -20°C bath 5mL quenching solvent 1mL cells+broth 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 Varian 210-MS GC Ion Trap MS:INSTRUMENT_TYPE GC Ion Trap 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 140529bmssa39_1 140529bmssa47_1 140529bmssa27_1 140530bmssa18_1 140529bmssa14_1 140529bmssa29_1 140530bmssa01_1 140530bmssa05_1 140529bmssa20_1 140530bmssa04_1 140529bmssa17_1 140530bmssa20_1 140530bmssa07_1 140529bmssa09_1 140530bmssa11_1 140529bmssa11_1 140529bmssa40_1 140529bmssa04_1 140529bmssa10_1 140529bmssa03_1 140529bmssa50_1 140529bmssa15_1 140529bmssa41_1 140530bmssa09_1 140530bmssa17_1 140529bmssa07_1 140529bmssa48_1 140529bmssa12_1 140529bmssa21_1 140529bmssa43_1 140529bmssa36_1 140529bmssa13_1 140529bmssa18_1 140529bmssa28_1 140530bmssa24_1 140530bmssa12_1 140529bmssa34_1 140529bmssa02_1 140529bmssa01_1 140529bmssa30_1 140529bmssa22_1 140529bmssa31_1 140530bmssa13_1 140530bmssa23_1 140529bmssa25_1 140529bmssa46_1 140530bmssa02_1 140529bmssa05_1 140529bmssa23_1 140529bmssa08_1 140530bmssa21_1 140529bmssa26_1 140529bmssa44_1 140529bmssa45_1 140530bmssa15_1 140529bmssa37_1 140530bmssa19_1 140530bmssa16_1 140529bmssa24_1 140529bmssa49_1 140529bmssa19_1 140529bmssa33_1 140529bmssa42_1 140529bmssa35_1 140530bmssa22_1 140530bmssa06_1 140530bmssa10_1 140529bmssa16_1 140530bmssa08_1 140530bmssa14_1 140529bmssa06_1 Factors Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L Glucose conc:10 g/L Glucose conc:0 g/L xylose 32 28 68 50 53 92 83 144 78 112 111 48 51 70 66 76 116 117 127 97 87 105 121 128 82 135 72 61 11 81 123 100 146 126 85 159 95 113 24 108 80 105 76 132 150 121 104 225 259 170 240 189 235 107 109 130 164 74 135 394 277 355 274 310 315 140 132 95 117 82 107 valine 2417 2246 2265 1722 2271 3799 3039 3188 3217 2677 3363 14317 12876 14181 15139 18271 13981 1996 2031 2158 2404 2106 2451 8716 9415 9806 13425 12413 15851 1859 2333 2364 2089 1771 1612 5039 5621 5482 6620 6513 6704 2092 1912 1818 1879 2045 1608 4114 4480 3763 4313 3758 4463 1695 1739 1866 1801 1458 1649 4420 3265 3077 3318 4094 3537 1429 1626 1984 1717 1672 1964 urea 1827 1240 929 995 2280 927 248 580 621 565 733 1260 1303 1183 1397 1088 2667 676 621 829 718 680 651 1752 1247 1526 1859 2133 1471 683 621 1118 811 657 706 1248 1266 1428 1573 1713 1329 422 419 503 686 648 433 2302 1202 1183 1589 1218 885 483 294 446 493 395 279 1448 1555 1379 1093 1240 995 496 485 467 451 400 648 uracil 176 96 172 115 141 202 174 219 154 178 105 277 279 236 353 260 367 133 140 113 111 105 127 611 488 471 516 448 478 185 214 171 88 139 180 688 679 652 626 847 722 228 164 337 203 132 218 936 844 647 1169 682 722 131 177 182 117 103 261 1413 741 1009 855 1177 976 196 179 151 171 155 125 tryptophan 227 150 192 224 196 326 227 271 264 288 287 340 183 296 289 279 330 222 184 150 266 178 176 834 1524 649 1065 852 1174 253 221 254 199 209 238 1552 1008 881 882 1567 1419 284 228 230 216 183 261 1323 1551 841 1431 1201 1755 216 234 237 173 232 219 1735 1449 1635 1608 1753 2250 202 317 388 286 287 291 tocopherol alpha- 404 405 368 328 491 433 215 362 316 343 268 599 714 857 690 991 1021 625 643 659 674 820 621 977 1228 1697 1544 2163 2292 864 1196 995 1125 1128 533 2380 3012 2725 3033 3113 3192 1645 1029 899 1622 1064 1008 3869 4089 3014 1943 3720 2932 1182 853 1503 903 903 1677 3734 5419 4521 3247 4710 2630 1212 1127 1956 1230 1214 1900 threonine 5728 5105 5639 3762 4637 7175 6344 5980 5421 4867 5412 13899 16805 17523 15919 15057 21094 7468 7033 8266 8386 8445 8827 34735 35405 35878 38105 41209 41438 8848 8981 9139 8886 8475 6666 39336 36958 38707 38622 44113 41334 10340 9723 8279 10013 8599 7576 43625 43367 35118 38353 37074 42398 9376 9240 8224 8694 8375 8578 53012 39635 37584 38879 43654 39349 8284 8873 8951 8339 8294 8590 threonic acid 38 191 257 157 165 123 243 42 171 104 119 450 595 522 507 456 545 274 270 238 326 344 288 665 743 721 837 928 813 426 400 439 362 388 329 1371 1244 1245 1179 1316 1236 441 450 440 402 454 383 2322 2171 2020 2182 1829 2030 477 524 480 496 513 418 2782 1950 2042 2371 2132 2017 420 449 429 436 528 369 threitol 95 109 156 95 80 82 123 139 120 78 83 111 115 187 83 149 75 89 92 80 121 108 121 255 167 151 251 172 133 98 123 86 86 90 115 93 160 163 211 200 259 162 99 174 116 114 75 203 314 268 318 288 326 109 130 90 118 122 106 530 457 301 351 438 238 102 100 149 98 164 108 tagatose 1468 1131 1214 1104 876 1165 1116 1011 981 752 1046 959 682 978 754 885 1003 1318 721 733 1261 1243 790 772 694 575 1138 1051 762 1583 1273 1148 1165 1146 1128 730 905 1097 294 1337 1343 1230 1255 1745 1127 944 1258 1673 1687 865 1263 1494 1332 823 1027 933 1243 735 1005 1251 950 932 787 1537 1072 1192 1156 1601 1028 963 848 sulfuric acid 121 86 102 96 76 161 989 551 140 356 150 744 234 112 159 108 141 318 127 308 115 224 2311 109 541 117 115 98 482 374 149 386 787 1090 167 118 203 150 155 106 334 2110 671 111 867 578 1658 89 182 99 89 273 126 697 1867 162 1826 1042 1306 128 120 101 136 81 119 1792 1015 1363 1835 1501 920 sucrose 144432 133266 125881 101701 113277 36925 32080 31108 27695 25985 29000 207584 208534 183852 222551 194674 140660 40016 32606 39015 46732 47057 46077 178580 180173 211594 181420 180030 189624 57719 61231 63255 66904 66043 61598 205422 192802 158276 174417 196090 187060 75477 77344 82742 87318 74283 71292 182290 582751 180171 202763 190303 192607 89547 94251 93859 102382 101437 100620 591860 508209 216220 92834 176581 223022 104557 100306 118362 108242 110084 107516 stearic acid 33536 36149 31447 37766 49679 48023 31364 25835 20522 22959 33914 39668 50353 36091 43687 30080 35655 43197 27613 25489 26972 27903 31392 49613 85623 40246 58724 33464 56058 31912 30328 32621 26600 26104 29380 51327 28944 29210 32306 53638 34085 31407 25334 31912 32434 30003 29480 26853 38326 35152 47063 41167 37162 32358 39279 35316 29316 37465 24735 55446 34447 51367 40643 40026 76371 38669 29818 39339 42511 29622 21814 spermidine 922 847 1363 750 784 1428 3043 1231 1628 1037 2775 985 6403 2645 4185 1907 2044 1523 1155 517 1981 2728 377 2366 2749 4769 6776 3777 3899 832 2505 728 1091 2198 1268 3526 3610 857 2111 6090 2365 721 764 440 741 566 1048 1394 3245 1823 4300 1010 4865 492 813 727 735 997 1705 2513 2360 3025 4776 3419 4739 876 843 871 468 610 874 serine 6873 6002 6961 4865 5627 6909 5955 5776 5045 4811 5512 19056 20726 21513 18776 19611 23360 10389 8992 12441 12388 11407 12713 48965 52679 53046 60052 64281 63183 13411 13595 15998 15295 14216 11806 62720 65790 62775 63325 73814 75667 14997 15256 15425 17440 15143 12949 77840 81782 65545 68180 73891 82563 14857 15793 15392 15898 15085 16060 90772 83248 73749 75891 86033 82053 12131 14476 15883 14671 13799 14904 salicylaldehyde 366 391 239 176 439 158 557 473 245 463 368 144 499 182 233 384 254 281 188 269 379 228 614 451 253 227 490 474 366 460 298 265 279 367 293 250 435 278 251 255 418 510 302 340 348 681 618 266 405 255 563 291 653 621 214 387 255 315 388 585 277 357 857 454 297 385 562 378 516 277 217 ribulose-5-phosphate 89 125 119 112 119 130 104 139 95 136 136 114 162 141 139 139 97 96 118 145 114 107 126 352 303 312 264 282 351 95 108 104 95 113 81 715 562 528 550 856 1151 107 86 94 93 91 139 760 902 535 752 823 870 79 96 104 91 93 129 535 734 606 602 659 593 106 118 126 132 130 89 ribose-5-phosphate 123 113 150 135 105 122 142 68 126 104 69 200 181 102 142 170 134 95 76 111 114 137 107 344 432 357 428 489 674 124 98 168 194 129 101 1005 909 850 846 1450 1908 100 130 102 137 87 70 1084 1294 726 1161 1266 1313 101 119 118 100 87 137 820 1023 795 872 785 977 190 136 94 102 108 103 ribitol 126 142 88 79 146 105 86 98 114 149 108 188 214 267 201 222 156 133 131 72 99 118 106 540 578 587 719 782 794 154 154 154 166 167 175 1322 1420 1338 1291 1503 2047 131 148 258 177 154 168 3018 3344 2760 3392 2689 3041 200 207 134 203 159 165 6131 5767 4317 3806 3222 3470 134 166 226 176 255 175 raffinose 303 158 150 228 136 190 165 107 144 119 233 613 591 513 704 589 647 291 146 223 145 190 134 1030 1395 1150 1522 1541 1732 231 275 212 242 263 162 2123 1721 1807 1976 1651 1884 118 389 310 264 237 210 2521 2993 1783 2498 2066 2505 207 326 264 443 321 360 2736 3213 2773 2872 2736 3016 264 405 279 316 365 326 pyruvic acid 1350 1697 1441 470 517 142 29 53 742 44 147 18826 38141 60595 62598 18603 7301 178 296 426 1142 217 146 410302 245615 437854 456322 365752 360502 248 403 191 113 205 209 398719 296341 357435 521519 491269 430366 103 325 383 178 313 96 1013286 595933 602089 990607 964634 1116418 683 169 229 119 209 427 1328537 1139724 669074 843101 808933 898577 264 397 167 191 356 788 pyrrole-2-carboxylic acid 677 300 461 308 281 486 163 181 360 280 262 475 398 341 534 428 822 304 311 181 388 685 203 761 536 369 353 500 826 282 1092 458 492 1035 812 371 640 215 240 699 855 1152 544 834 804 394 326 282 726 211 715 500 345 178 580 794 621 557 694 370 621 914 309 990 703 619 377 289 350 575 199 pyrophosphate 2017 1413 2857 2000 1609 2772 2295 2235 2872 1848 2281 4125 6529 4408 6025 4902 5193 1526 2800 3714 2354 3186 2703 6115 7338 7644 14229 8957 11102 1401 4451 1750 2392 2796 1669 7185 9662 3003 4140 11651 8904 1998 2043 1639 2091 3984 1339 4311 8933 6606 8738 6804 6621 1385 3123 3472 2473 4069 3861 6242 7265 8471 5498 10047 8852 2324 1917 1337 1767 1688 2175 putrescine 4220 1388 3168 1920 1448 4718 1162 1090 2287 1019 1550 3393 4125 3508 4552 3111 6128 1064 973 877 1171 1690 786 4021 3573 3596 3694 3661 4924 938 3652 1263 1510 3035 3155 3172 4516 1993 2145 5696 3892 4189 1912 3297 2774 1630 978 2228 3524 1731 3732 3407 2280 1024 1956 3386 1955 1614 2381 2625 2831 4867 1934 4179 3444 1020 1587 1822 1542 1916 938 propane-1,3-diol NIST 599 514 643 497 517 601 515 668 543 549 660 573 824 580 531 539 570 543 563 578 611 581 627 576 664 639 628 585 606 626 611 582 541 618 518 625 404 428 598 826 514 682 592 899 848 643 679 563 523 565 594 779 812 574 847 592 941 519 575 724 740 632 678 630 593 582 673 653 547 605 558 proline 13762 31040 16522 17339 26005 11636 20501 21101 15629 17455 19420 38489 58460 67498 46216 51273 30910 91493 77226 109763 106439 87666 104620 97419 85111 103185 126099 110917 71314 68499 31754 73203 59710 36532 32342 75203 51946 83134 81884 45980 66712 24125 38317 32757 32336 56229 41589 105670 79687 101885 64184 59677 97126 50369 30400 21954 31177 31323 26107 182618 117202 70232 127210 88644 81636 35544 21003 28299 27738 24749 37378 phytol 2748 2035 1469 1598 1993 1118 1313 1662 1324 1192 1050 2719 2810 2571 3024 2468 3667 1785 1063 1152 1988 1194 2332 2637 3289 1967 3151 3268 2814 894 1165 1135 989 1022 1037 3608 2090 2189 3096 2727 2859 1365 1085 888 1109 825 816 2064 2874 1386 2897 1845 3498 848 886 891 987 976 1025 2160 2444 3872 3184 3905 3265 1060 994 1006 1055 963 691 phosphate 107257 25052 35716 163133 178254 163252 129037 117941 159320 7616 97392 144214 104544 123622 168379 38700 87939 98116 43244 45811 164363 157232 167244 183634 143631 83986 153678 46640 59938 165794 164146 144219 162877 159210 10402 143509 48745 76321 82462 181082 34663 148752 162980 163232 158470 54533 176946 23206 153832 61484 54051 53930 34119 165033 152306 165008 175367 165478 158130 161931 50481 45184 56536 168841 28854 159492 164463 134839 162824 164375 38722 phenylalanine 340 339 292 426 357 494 509 466 650 449 460 636 748 927 867 736 948 513 564 404 439 312 512 2334 2161 2406 2918 2920 2722 416 433 346 435 426 292 3143 3088 3129 3262 4033 4076 624 454 441 544 401 498 4287 4083 3383 4165 3796 4749 526 437 294 425 417 433 5672 4122 3945 3966 4882 4211 556 408 452 536 459 345 phenol 571 439 548 555 492 484 425 553 457 528 625 451 392 468 525 440 503 381 326 409 523 528 556 464 529 324 524 539 634 350 502 600 548 440 613 504 481 462 361 553 533 566 492 607 635 377 658 403 551 355 387 536 600 545 638 609 404 627 637 463 609 596 558 592 573 512 416 560 433 442 303 pentitol 104 107 111 117 141 93 124 80 94 86 102 99 93 108 139 121 113 113 109 173 95 99 126 304 327 247 402 364 409 146 105 135 109 112 127 544 564 565 532 733 876 154 86 115 80 73 135 793 881 621 854 834 1040 109 116 96 89 90 121 1165 1036 904 942 1132 1128 144 104 55 108 105 116 pelargonic acid 7093 1399 4525 1186 7356 7540 3629 1039 4816 945 7356 4963 1284 8928 3207 9516 25356 5481 11386 9691 844 9299 1140 1853 6190 7777 1864 10189 14389 908 6241 5919 6217 8879 1148 3218 9592 12210 11289 12360 9041 9792 1160 4320 7383 987 1029 7274 7753 6365 2179 9828 1884 941 1203 7244 893 725 6589 1961 10579 11152 1559 13600 5959 1280 1973 7452 1023 969 5984 palmitic acid 5546 4970 5696 6423 5404 5444 4338 3925 2677 3408 3724 5886 7159 4623 5641 5077 5198 4976 3544 3352 4167 3539 4087 7206 10307 7214 7803 6589 9951 4381 4015 3969 3181 3831 3921 7369 6343 6182 6710 8137 6610 4206 4256 4397 4319 4385 5022 6246 7120 6847 6886 7986 6781 4512 5251 4565 4033 5207 3745 7362 6648 7961 7318 6470 9631 4999 4111 4534 5624 4260 3332 p-cresol 68290 63415 75673 71080 71381 79808 73005 74813 75396 68904 79451 72316 70080 74260 70027 72929 70283 73383 74575 77382 72824 78311 77633 71621 73305 73464 74888 75754 76093 70318 75428 79698 75213 79672 70376 73770 72069 79007 75925 75712 73928 77000 78721 70179 76337 72588 75127 77823 76794 74207 67980 75302 72671 70718 72024 74624 78525 74998 77922 69137 81726 68085 72212 76438 66053 72271 76709 80795 74868 72043 78585 oxoproline 18973 13985 14791 12243 14129 16562 24997 18427 12326 14911 12448 37030 42707 36168 42935 33690 52404 10472 12836 10265 13300 14926 17953 91314 96888 70548 100004 97591 93859 15202 18540 17555 14464 16667 15803 160520 119634 114751 128108 143878 157892 24124 19883 20812 19002 15509 20606 147117 147845 100618 152671 125885 139687 14978 18867 16500 18463 18338 16898 178750 108068 127319 131979 146097 144241 17559 16586 14741 17247 17174 12182 oxalic acid 92 51 78 58 115 65 63 78 16 107 41 103 188 121 53 47 66 13 87 158 11 84 94 55 118 47 59 258 121 102 91 86 37 114 49 126 125 131 122 96 181 140 146 110 121 210 68 246 259 198 183 200 193 95 89 50 75 126 83 394 317 389 459 457 230 77 93 22 92 102 34 orotic acid 127 89 91 96 102 152 149 185 124 127 81 460 752 693 609 646 655 133 147 95 133 85 158 779 558 669 737 595 536 84 145 104 123 159 125 766 942 1140 735 1121 933 101 138 122 133 166 79 1027 937 750 933 924 871 63 115 109 144 136 144 1928 903 990 913 1273 843 102 135 146 188 62 89 ornithine 1168 1532 1104 874 1347 1397 1247 947 1536 895 1462 2783 4232 3623 2665 2837 2925 882 891 687 1125 872 704 22403 19384 22400 24099 24419 18034 1012 1142 1222 1172 769 904 38811 35615 23010 24434 37543 31512 710 721 922 916 1138 594 44260 40688 26477 33100 34219 41670 873 903 1007 764 875 876 45357 47605 28424 34164 49242 43277 807 988 953 743 736 945 octadecanol 364 200 155 148 185 219 249 101 120 204 228 283 306 294 232 142 177 60 230 278 104 131 105 150 318 151 131 162 170 174 143 135 159 167 238 340 269 159 227 250 339 192 208 205 277 185 283 205 143 303 253 248 237 281 229 103 244 110 109 163 174 367 335 224 248 247 264 205 421 198 242 norvaline 1690 1666 2472 1630 1998 2293 1819 1899 2622 1573 2745 2247 3217 3716 2591 2573 3286 1049 1255 1712 1656 1595 1561 13202 12995 14044 16738 14938 14051 992 1728 1517 1425 971 1103 27816 27583 24611 24106 24319 26613 925 1050 929 963 1104 1143 40381 41306 33838 33564 33069 38693 977 1533 1259 974 932 887 55030 44517 40521 39467 52156 45430 1112 1183 1104 1003 1215 1643 nicotinamide 101 126 158 141 188 171 149 131 166 122 131 131 284 274 316 230 226 68 151 119 167 116 146 323 290 255 314 454 306 140 191 175 200 116 147 243 319 470 394 342 283 163 134 139 137 163 138 458 384 226 303 372 509 133 152 116 117 165 175 360 304 331 409 356 321 101 173 177 153 132 137 N-methylalanine 3539 3295 4124 2846 3215 5240 4711 4614 4555 3999 4446 15921 18505 20945 17325 18383 18752 2033 1790 2702 2135 1944 2155 44920 47907 52613 59105 57899 58170 2219 3421 2613 2647 2216 1847 78901 86957 82975 85186 76298 87604 2225 2542 2493 2411 2983 1891 113203 119522 104699 94038 89301 100536 2817 3144 2752 2497 2290 2704 139764 120452 109805 107981 119064 109173 2664 3134 3149 2807 2777 5159 myristic acid 1669 1000 2012 1307 1845 2142 2274 2108 1244 1747 1475 1746 2360 2163 1856 1388 1290 2216 2035 2350 2510 2293 2597 3123 2213 2408 2037 2408 3221 1746 1629 1617 1335 1800 1491 2720 2735 3895 2756 2775 3395 1921 1593 1400 1890 1914 2271 3226 3516 2917 2346 2689 3126 1762 1490 2012 1507 1796 1745 5188 1726 3899 2855 3356 3299 2194 2084 1845 2278 1737 1794 methionine sulfoxide 618 564 761 566 612 880 753 769 775 605 645 759 669 692 948 596 850 403 453 432 367 419 406 2655 2520 1607 2125 1762 1921 530 505 596 601 450 503 4271 3636 3204 3253 4105 4329 537 462 547 569 559 498 5190 6099 4218 7925 5321 7448 541 588 450 566 470 490 11497 7509 7778 7762 10060 11357 502 501 557 488 508 648 methionine 361 329 293 226 421 173 326 290 210 274 264 180 368 647 369 459 358 141 228 147 185 175 124 1357 1039 2137 2171 2225 1602 137 192 214 167 197 178 2790 2840 4267 4307 2994 3622 164 211 151 143 214 140 6352 4725 4837 3215 3362 5252 93 140 162 116 133 131 5925 5180 3289 4562 4164 3134 189 198 253 214 230 374 methanolphosphate 3479 2682 3402 2168 2702 2884 2366 2214 2445 1962 2536 4181 4521 5492 4671 4642 6121 1669 1736 2088 2045 1702 1832 10135 9830 8378 10803 8500 12110 1229 1408 1383 1328 1127 1060 18398 17748 21929 19126 25392 24380 1351 1428 1408 1466 1215 1141 19795 25497 18534 19093 14618 21446 1489 1389 1316 1298 1172 1342 26413 18256 25362 25794 36081 25529 1257 1406 1680 1262 1348 1624 mannitol 592292 447308 452074 569044 556634 196 199 178 192 132 218 637967 303884 535585 624006 353709 638470 46048 223 146 230 194 146 395930 598296 418531 307674 544085 356972 162 229 169 216 202 160 552064 555034 527041 532940 625962 406380 166 110 204 273 179 152 479059 552307 365530 641574 564641 341106 158 170 168 154 129 252 329061 549244 571226 257516 573187 594977 112 180 148 226 178 186 maltotriose 184 45 119 138 105 168 84 76 114 120 102 148 164 179 279 148 241 115 113 138 86 113 103 158 68 185 178 138 89 85 156 106 79 113 138 62 100 164 55 57 103 96 116 115 91 117 106 221 117 161 109 68 135 98 95 104 96 104 106 73 170 112 122 128 173 67 107 98 86 115 80 maltose 809 1026 536 400 746 98 111 138 136 108 134 1031 927 899 1481 758 1502 97 108 78 128 118 142 1087 710 1217 1243 567 1156 73 123 87 72 154 89 691 1321 1145 1043 1487 1254 103 89 74 89 143 93 898 928 761 1476 1229 1018 107 156 136 143 130 212 1346 812 1417 958 1209 1073 123 154 105 203 164 100 malic acid 2004 1835 1969 1198 1620 1577 1396 1442 1147 983 1233 5850 6865 8325 7092 6497 9263 756 580 675 696 703 839 11272 10906 11368 13134 14028 13251 444 392 508 599 383 242 12880 12510 13617 13788 17284 14955 581 552 661 701 641 407 17547 17631 14141 16947 16576 17606 393 435 509 406 478 360 24534 17572 17762 17795 24294 17377 406 483 558 543 472 646 lyxitol 192 185 206 123 126 131 127 110 122 116 121 156 175 198 252 202 202 121 131 104 84 95 147 408 548 496 812 620 787 152 140 154 182 139 136 678 559 737 777 1076 952 98 131 142 128 128 117 1379 1577 1024 1462 1265 1766 175 150 172 187 99 133 2634 2142 1965 2075 2372 1968 178 108 168 145 169 191 lysine 10650 8906 10984 7827 8886 6904 6458 4986 6616 3931 6179 22379 23090 19043 21287 18477 21777 4662 4196 3653 4655 4529 3249 113751 144569 126021 139740 162716 161996 3938 5935 4682 4555 4080 3127 229841 243334 172530 180550 235657 226415 3764 4348 4054 4868 4641 2984 287958 320931 260902 242037 291357 299508 5240 5543 4790 4316 4679 4910 361139 416109 303918 328617 374262 415754 4347 6258 5919 5258 4860 5900 linolenic acid 103 178 134 279 196 224 285 254 111 72 211 243 115 267 178 177 240 255 118 233 42 177 232 205 250 176 136 261 232 176 213 70 157 71 269 288 60 238 148 238 240 284 259 155 184 186 238 154 346 223 170 174 173 150 178 155 144 183 205 296 85 259 186 333 224 194 59 264 135 138 390 linoleic acid 102 167 183 21 153 143 83 43 92 158 205 114 139 226 193 202 182 126 159 165 179 34 165 185 58 129 80 117 181 132 195 126 130 125 134 157 194 176 163 182 146 107 125 106 106 104 156 179 106 153 104 137 185 111 125 116 135 103 133 182 80 226 128 215 132 119 150 168 112 104 166 leucine 3451 2536 3649 2524 2582 4645 3103 3241 3495 2918 3115 2094 1984 2157 1744 2174 1499 3230 3474 2815 4088 3402 3310 4032 4701 4225 5632 4956 5579 2927 3800 3320 3191 2603 1853 5821 5870 4230 4103 4925 5021 3348 3293 2125 2853 3205 2395 5119 5492 3255 3820 5116 5121 2828 3133 2171 3032 1733 2579 5867 4966 4362 4296 6865 2968 2971 2078 2687 3492 2259 3450 lauric acid 5182 726 945 480 1078 1760 1049 1137 1578 1009 1080 628 827 1112 569 1264 3739 915 2876 4087 831 1602 1171 1138 891 1752 1323 1219 1744 1013 1232 1343 1253 6192 981 1185 4459 5357 2023 4540 3718 2668 757 902 4411 1273 1296 1464 3291 1461 1366 7777 1912 1269 1206 3249 1239 1041 1722 1596 1980 2575 1565 8145 1722 1348 1868 2272 1279 1111 1305 lactic acid 2686 1127 1791 829 1189 1651 487 315 1423 254 640 3279 2822 4206 3664 2491 4959 571 2252 2454 241 1689 861 5561 5492 6528 5403 6514 5429 293 1006 854 814 2040 459 8352 8806 10413 9517 11323 10316 2100 438 527 2164 597 639 10031 11305 8807 11014 11542 11343 813 880 1860 692 910 1505 15084 14186 12394 11834 15062 11607 1332 1474 2562 1677 1497 2039 isothreonic acid 112 106 84 212 163 97 104 126 134 153 82 145 155 159 138 170 108 95 113 124 150 131 108 243 164 185 135 209 103 128 95 80 78 90 107 186 190 203 226 278 363 84 109 102 89 138 138 334 356 282 354 305 451 62 93 115 124 81 116 616 474 444 463 564 478 102 119 121 66 135 120 isomaltose 875 845 517 371 636 87 114 91 111 94 140 617 867 822 1097 595 1423 120 77 148 113 101 157 935 689 557 847 625 679 83 150 109 105 78 111 679 531 550 649 798 682 83 129 158 147 106 100 642 651 506 1521 914 992 127 120 120 124 119 89 1358 552 737 721 1014 784 139 80 98 108 78 88 isoleucine 1959 1946 1939 1279 1822 3683 2868 2773 2852 2414 2983 3768 4292 4671 4403 4036 5053 3089 2994 3210 3298 3318 2908 12857 11238 12414 14488 13467 13416 3245 4484 4079 3601 3310 2732 12002 11335 11650 11563 12713 12825 3715 3821 3271 3945 3975 2883 13267 12237 9940 11075 10064 12523 3268 3566 3393 3332 3338 3710 16583 10816 10795 10314 13419 10452 3206 3500 4029 3777 3624 4338 inulotriose 134 156 144 125 132 189 109 138 154 107 132 225 227 221 291 214 256 159 102 115 159 234 115 314 548 409 533 517 549 106 146 107 105 107 139 694 598 589 486 657 761 118 189 163 96 122 140 749 915 536 789 683 637 123 132 150 132 139 174 754 834 988 558 812 813 138 155 109 116 114 129 inositol-4-monophosphate 110 183 150 110 160 112 112 156 117 113 126 128 166 222 103 121 171 95 108 139 156 141 104 164 136 126 118 102 144 83 113 135 174 126 130 192 261 169 185 117 135 149 131 98 123 71 99 106 142 101 196 110 216 132 118 167 150 174 154 221 147 207 145 244 198 138 88 110 110 141 116 hydroxylamine 1218 618 1358 956 1127 821 418 393 759 404 531 1226 751 700 893 1096 380 402 694 339 402 849 340 797 896 692 582 869 1106 242 1003 795 598 948 451 819 1046 659 486 1205 1089 920 469 623 798 364 339 700 956 614 909 938 443 270 286 846 581 324 825 766 719 1090 507 991 998 246 509 690 428 279 371 homoserine 207 134 170 216 174 138 116 141 151 100 127 1257 1878 2188 1510 1605 2038 104 101 116 79 160 149 3749 3428 4149 5278 4936 4445 106 96 111 112 101 121 7325 8420 7832 8125 8325 10155 148 110 99 107 102 84 10021 9648 8130 9282 7966 10022 112 71 130 159 116 108 10778 8908 7956 7912 9327 8396 126 101 153 94 129 110 hexose 548 702 231 205 224 90 106 95 145 84 78 405 580 278 404 325 335 94 111 119 76 134 104 613 523 528 857 218 278 109 69 94 152 116 105 519 681 255 232 916 335 126 89 83 110 82 107 339 896 562 272 563 881 92 66 77 107 129 86 1049 681 417 996 955 738 92 59 110 76 101 63 heptadecanoic acid 917 1652 766 990 1019 627 428 523 483 339 468 1428 2266 2103 2231 1856 905 593 674 433 580 425 434 759 2754 970 1314 1610 1944 653 651 411 544 519 388 2642 1543 2035 1331 2354 2419 432 381 442 411 470 398 2028 2623 1068 2289 2124 2819 459 484 517 453 521 426 2513 1212 2240 2694 2118 2695 512 612 525 527 550 448 guanosine 81 92 92 52 107 112 100 131 106 162 99 89 100 115 119 116 120 126 85 106 103 90 125 122 97 116 156 109 151 101 107 130 107 101 97 177 210 209 176 194 129 162 118 107 101 85 173 202 113 180 208 156 265 96 130 133 144 101 131 256 166 209 199 237 264 104 76 86 169 125 156 glycolic acid 360 336 159 358 415 156 264 482 178 336 352 1006 696 439 675 630 689 335 432 309 293 289 397 918 1069 849 854 826 928 355 246 256 257 232 327 908 722 981 1003 858 977 459 425 369 416 471 325 1146 1002 978 1185 880 1191 381 343 251 357 240 257 1477 956 1075 1107 1441 1207 373 324 305 385 431 137 glycine 535 477 466 518 449 374 262 288 253 216 313 592 591 632 639 741 748 153 118 123 175 146 189 1324 1305 1480 1573 1962 1684 130 164 216 196 151 112 1661 1700 1601 1545 2154 2134 167 145 211 175 185 127 17700 2035 1588 1755 1956 1889 138 201 293 314 150 193 2271 1987 1896 1729 2247 1936 172 205 238 245 193 249 glycerol-alpha-phosphate 2196 1996 1958 1248 1378 2793 2926 2695 2060 2062 2141 1778 2106 1889 1936 1943 1974 1811 1844 1936 2472 2309 2755 3163 4189 2852 3994 4730 4336 2372 2766 3045 2733 2986 2249 7183 8748 5978 6427 6228 8244 4126 3543 3075 3459 2272 2541 10804 11312 6487 9483 8213 11310 2790 2391 2597 2879 2296 2707 11191 10072 11202 11738 15467 14475 2697 2891 3454 2817 3084 2333 glycerol-3-galactoside 659 687 465 565 848 345 287 468 352 505 321 1299 1279 1333 1376 940 1907 318 277 319 433 351 600 1234 1053 1071 1103 838 1320 410 195 356 346 305 277 1403 824 1140 1041 1112 805 317 399 235 401 391 352 1245 1315 917 706 1018 1701 295 386 465 568 344 325 1736 848 1963 1832 1647 1247 548 495 376 520 457 386 glyceric acid 158 177 177 143 186 151 144 120 137 166 178 239 272 295 223 182 335 200 184 169 190 181 170 383 362 289 381 387 391 115 187 172 173 109 127 459 632 440 429 486 579 163 111 147 159 118 141 432 445 555 639 488 589 131 146 153 164 185 235 627 698 599 570 658 636 161 128 170 144 125 123 glutamine 6296 4514 6530 4370 4300 2953 1575 1363 2883 1076 2790 29437 33633 30394 28151 29834 33415 2280 2406 2563 2505 2529 1334 77746 90944 84633 80933 89469 93907 2218 3618 3316 3030 1550 2245 189606 193727 177962 173352 211367 197864 1261 1645 3038 2494 3540 1344 191361 216589 165648 162566 175176 176683 2412 2156 3571 1773 1635 2536 169760 160331 153915 149210 171825 141283 1154 2152 3696 2274 1994 4456 glutamic acid 23606 23240 23946 16688 22469 40476 28124 31043 31544 24834 34385 25401 31793 34235 27690 29450 30553 28306 32154 30486 31462 31713 29792 92339 99699 104010 116638 121337 114185 37000 33663 37208 37073 24587 28053 87118 83491 85212 85870 95941 99128 35854 35484 32326 37911 38708 23569 105430 100981 90911 88958 98260 107199 38384 35903 35603 35772 33718 34381 123343 117005 104996 109125 113271 113270 29946 34124 37019 32682 32134 35900 glucose-6-phosphate 666 470 606 467 435 65 99 200 116 162 111 1726 2140 1407 1645 1101 1338 91 165 101 84 105 72 3154 3064 1694 3094 1567 2320 103 110 103 97 143 99 615 1964 2165 2271 4972 2918 98 134 122 100 86 179 2985 3758 2001 3435 3000 959 114 47 139 122 104 93 5575 2830 5075 5997 7007 5175 107 85 82 96 157 171 glucose-1-phosphate 1410 1604 1203 1316 972 185 166 201 161 176 104 2024 1997 1406 1566 1109 1827 226 202 208 155 157 194 2101 2381 1746 2102 1250 1821 260 298 256 393 387 138 2323 1971 2449 2458 2914 2645 151 277 236 349 212 218 3246 3141 2941 3907 2715 2881 236 262 206 327 215 270 2901 2923 3887 2718 4858 3678 177 356 322 378 358 243 glucose 960992 673124 943076 873282 849153 1030 402 406 1272 329 823 1166068 1016773 788841 812324 1189578 745479 7034 2029 1000 790 568 242 1013782 928522 639424 1045915 545818 1017074 661 1230 560 333 900 446 1114945 920617 872591 868625 745615 952867 303 428 644 886 296 281 738760 752728 884123 531735 1064222 1017512 320 467 751 340 261 1444 953768 754852 696404 984812 859557 791873 321 414 579 401 336 1233 gluconic acid 359 335 488 260 394 63 83 75 142 92 113 233 434 378 422 430 378 122 82 109 116 124 158 288 563 352 301 540 433 98 122 76 86 166 105 360 444 447 503 468 613 129 110 154 95 154 103 603 604 568 491 536 519 68 191 96 131 106 104 713 747 934 668 833 731 100 110 123 136 108 97 glucoheptulose 179 213 160 213 195 130 167 124 144 176 146 386 514 280 366 205 407 194 69 163 198 149 112 1463 1623 817 1694 955 1239 102 129 127 162 138 94 2416 1581 1369 1253 2445 1856 152 141 135 156 132 151 1895 2911 1542 2285 1947 3967 92 166 119 146 156 141 3847 2356 1993 2403 2646 2879 133 146 112 105 122 148 galactose-6-phosphate 93 115 133 95 136 65 84 103 73 189 88 107 162 116 85 82 107 87 104 89 117 135 109 284 220 140 193 150 206 100 94 93 101 99 99 364 279 267 215 564 348 98 109 109 132 77 136 557 749 514 738 449 1090 106 60 112 117 68 129 995 648 865 785 1623 1003 133 110 114 114 99 123 galactinol 749 842 790 593 563 839 979 758 681 632 661 1693 2072 1778 2456 1666 2953 686 580 909 970 892 830 4866 5868 5050 6391 6798 7169 770 944 894 909 1059 858 8745 8718 7678 8005 8108 7771 915 946 1012 1094 985 847 9515 11130 8690 10909 9286 10879 743 896 833 897 992 1026 13872 12761 11968 10311 11917 12485 885 785 1106 925 1119 912 fumaric acid 1545 1209 1313 868 1011 1451 1145 1197 945 867 1034 5424 6726 7612 6638 6414 8734 415 319 468 387 447 405 10923 10207 11328 12466 13900 12329 198 401 298 346 293 232 12570 13048 14465 14507 19938 15881 287 434 322 611 385 363 18603 18432 14006 17262 17959 17618 243 250 324 243 428 279 25293 18171 18254 16992 25719 16885 214 319 333 319 325 373 fructose-6-phosphate 331 200 242 223 297 151 119 140 160 113 121 328 483 245 413 247 325 97 87 151 117 86 116 430 461 303 431 336 288 137 116 103 134 104 171 292 251 270 252 514 305 113 152 109 106 96 148 274 358 253 250 298 461 111 81 124 110 142 124 453 267 468 497 526 437 140 89 144 185 116 106 fructose 296 317 457 217 250 327 246 219 265 209 249 433 374 458 447 365 308 372 191 345 382 340 406 431 664 376 522 608 462 139 201 254 209 186 232 643 480 505 532 578 455 257 279 242 230 192 324 520 448 674 875 676 1208 188 242 236 247 131 123 942 451 945 775 931 882 280 82 151 187 201 212 ethanolamine 9470 6823 7811 4626 7333 9417 9041 6585 9167 7870 9160 19767 24258 15145 17718 30319 15542 7154 11389 11570 9499 8297 8023 4906 3809 4681 3944 4663 3712 6334 7813 8396 8401 7862 10762 14204 9778 10007 8172 9817 8641 6928 7429 7903 10596 7305 5908 11897 12142 12994 11750 8983 13028 9011 9526 11565 9099 7274 8213 7609 10370 13162 12789 10828 12721 9022 10705 12353 9794 9833 13645 erythronic acid lactone 143 133 131 107 100 104 115 113 79 122 170 139 118 166 170 183 160 95 137 91 125 97 104 222 409 323 421 331 273 122 134 211 135 31 144 365 266 427 244 320 493 162 120 112 215 153 152 504 485 355 560 414 527 157 135 130 185 168 199 526 547 186 283 306 319 140 76 201 115 119 123 ergosterol 144 42 45 109 181 34 148 155 113 148 58 84 142 211 111 220 103 64 119 112 102 114 199 173 157 261 313 426 270 87 70 91 115 72 109 274 263 524 590 243 360 51 63 142 90 102 200 557 339 406 98 298 422 132 34 179 88 118 104 425 527 239 451 305 184 103 73 142 120 49 202 dehydroascorbic acid 1943 1762 1569 1643 1754 305 398 340 292 293 406 2139 1008 1567 2352 1661 2369 386 326 370 361 479 609 7064 6782 6540 7545 5653 5450 665 655 462 504 528 454 12021 13192 12563 10496 11742 9100 989 1024 963 924 858 769 9635 11411 7698 8669 7606 10642 768 760 728 872 681 611 20418 18858 16652 12480 14563 13675 970 922 900 971 951 841 cytidine-5-monophosphate 133 102 0 104 113 103 109 104 86 118 99 617 976 482 625 375 431 127 106 158 175 97 115 975 728 561 717 454 418 96 100 86 112 138 127 755 565 499 518 744 671 106 121 117 125 74 193 286 315 342 1444 327 564 123 75 128 103 97 108 495 275 291 278 243 760 88 115 123 117 209 86 cystine 275 168 164 159 201 178 188 131 145 147 183 168 261 343 415 201 890 113 119 101 126 89 121 187 217 242 212 199 200 124 69 136 115 93 128 375 252 255 323 401 237 137 123 130 154 102 134 380 396 378 503 408 564 94 103 121 117 146 117 737 570 710 419 639 619 138 48 106 138 98 146 cyclohexylamine 300 268 481 299 427 808 810 996 771 868 770 492 415 368 344 637 377 898 791 1323 958 1153 1233 497 389 371 344 715 630 825 444 932 787 697 686 532 276 514 382 362 347 821 747 814 1072 1072 856 584 446 431 415 483 661 978 931 467 852 712 585 469 467 368 543 598 477 1078 742 765 733 849 723 citrulline 742 546 691 505 511 923 1162 729 846 772 826 690 848 646 702 621 694 522 520 350 386 383 303 2699 3096 2624 2717 2828 2894 519 633 355 566 354 430 4992 4715 3400 3112 5165 4565 459 426 425 431 545 405 5374 6378 4044 5244 5710 6264 403 606 533 432 555 548 8474 6824 5522 5562 8340 8214 479 501 728 531 431 671 citric acid 711 628 718 370 565 335 435 318 317 184 338 155 183 170 174 279 101 199 178 167 234 229 144 313 216 283 377 283 258 253 191 274 336 335 297 431 241 311 357 438 393 290 145 301 255 232 209 1033 1054 1012 1204 990 1083 200 791 211 225 342 305 2064 2121 2332 2739 2737 2513 275 231 181 220 348 294 citramalic acid 123 103 116 95 105 102 124 125 84 76 94 720 954 786 665 790 933 106 177 164 136 107 96 1759 1601 2317 2228 2044 1923 78 81 103 130 122 116 3650 3455 4111 3811 4112 3987 131 111 109 121 87 82 6825 7009 5972 7073 5769 6939 147 147 103 111 119 135 12062 9030 9566 9468 10601 8879 92 85 113 100 118 160 capric acid 205 123 116 192 112 165 59 213 135 124 76 113 275 147 145 203 336 181 243 237 157 146 136 286 226 195 138 201 164 88 114 120 107 295 241 238 241 312 284 273 194 155 195 94 279 57 78 133 196 261 235 243 172 271 216 165 164 224 152 153 212 140 44 228 159 207 116 165 50 197 80 beta-gentiobiose 491 728 337 323 551 114 106 78 127 81 89 277 717 525 137 407 927 112 116 88 68 104 114 705 357 403 795 475 486 185 160 108 89 108 123 401 474 459 396 883 435 117 77 92 80 114 108 329 714 414 558 416 877 155 154 80 116 144 87 635 556 500 735 481 644 87 103 144 98 92 86 beta-alanine 160 283 186 249 119 105 208 180 235 193 165 722 650 806 991 875 1050 170 93 221 172 91 140 539 582 577 485 689 674 125 193 185 115 212 134 587 558 474 394 757 557 196 176 103 231 114 149 526 564 411 521 433 301 108 149 231 191 151 131 525 387 500 259 396 417 141 143 198 214 163 120 benzoic acid 1157 692 1149 670 1347 1097 1257 802 920 751 1101 1374 837 1203 939 1209 2295 983 1207 1250 749 1158 940 881 1462 1521 1175 1382 1642 738 1086 1026 1007 1332 519 1059 1275 1374 1413 1521 1439 1846 812 1336 1248 801 822 1435 1312 1309 1058 1439 1182 726 746 1073 722 652 1093 1105 1419 1581 1134 1949 1471 688 1020 1228 813 789 1153 aspartic acid 1013 1086 1435 892 1489 6606 6451 4898 6336 3987 5617 9382 13377 11044 9005 10133 9256 3297 2258 4506 5184 3530 4196 32816 32028 35146 41613 43749 40172 4230 5116 7057 5889 4592 4471 61964 64401 60402 61929 68821 67316 4217 4646 4665 4813 5092 3870 69761 67549 57330 58625 59326 62383 4254 4621 4744 4359 3967 4510 68133 65286 56009 57198 62895 58933 3288 4470 5598 4404 4539 5869 asparagine 1038 969 1148 959 1018 1363 1165 1105 1277 962 1477 2927 3076 2949 2154 2846 2346 1127 1261 1397 1295 1316 1279 14705 15763 14985 18507 19761 17078 1353 1543 1405 1476 1118 1256 26096 26231 23837 25711 27668 28204 964 1147 1340 1276 1543 842 31773 30427 27265 30514 29819 35146 1409 1771 1287 1284 1320 1248 36603 32596 27825 30668 33443 33230 907 1294 1418 1309 1059 1526 arachidic acid 651 957 699 438 863 780 775 389 366 383 611 803 1065 631 355 601 798 471 515 395 531 535 472 903 1125 646 1184 670 729 556 499 576 292 423 528 769 553 465 485 829 513 567 501 590 605 566 474 507 544 1000 1022 693 898 596 554 591 473 730 413 1185 461 668 757 1017 1420 677 537 471 504 410 489 alpha-ketoglutarate 553 531 572 449 428 275 191 125 134 167 171 727 953 1365 1128 906 1808 201 205 156 154 211 229 3592 3935 3392 5363 5383 3620 124 190 171 151 154 129 4409 3762 4622 5375 4505 5533 161 161 179 227 169 122 6837 6031 4636 7137 6995 7786 139 157 155 144 136 199 9533 6144 5453 6011 8938 6095 229 226 234 148 188 159 alanine-alanine 271 327 321 268 221 453 387 479 377 422 417 2453 4463 5187 3698 4280 6040 405 317 455 328 480 560 3745 3785 3962 4468 4904 4540 610 406 467 597 574 329 3755 3904 3777 4003 4346 5102 512 730 377 618 398 392 3962 4268 3527 4381 3923 3983 719 752 407 690 645 598 4511 4234 4293 4341 3990 3558 445 616 730 592 539 628 alanine 534143 492418 508409 418128 452415 334234 339192 348934 291441 286048 321545 1923637 2090157 2134701 1996603 2086419 2094977 426877 418014 474646 437727 405549 477105 2910336 1479772 2975746 3054658 2519662 2128931 531198 530071 566307 563863 474212 437308 3393515 3366815 3254945 2376656 3162547 2971150 513777 573805 544141 531901 550545 489535 3391752 1834089 3362936 3514567 2154427 3522169 527744 605024 548715 599404 555842 541905 3604132 3596258 3366967 3621010 1969843 3413824 494874 530479 554312 534984 540636 595179 adenosine-5-monophosphate 319 388 325 379 234 351 142 190 293 150 431 1706 1909 1319 2212 1136 2219 319 357 260 401 311 157 2049 2598 1672 2666 2420 2341 247 342 272 351 381 165 2976 2557 1603 2023 3079 2676 172 461 210 438 293 140 2173 3038 1996 1882 2769 3763 341 549 396 433 374 259 2862 3499 2977 3095 3578 3110 307 582 572 354 522 372 adenine 125 76 122 91 131 92 115 125 151 123 142 179 239 161 231 168 285 96 129 110 88 129 98 213 267 238 387 359 275 146 128 191 151 154 174 215 361 255 328 397 468 198 126 135 135 141 172 386 349 227 322 323 510 110 179 147 126 171 130 564 367 408 480 550 404 153 144 167 181 155 132 acetophenone NIST 479 628 346 623 521 415 454 400 363 357 310 500 653 573 634 434 604 367 315 384 474 385 464 1944 1910 1157 1950 1509 1955 865 1170 597 910 1498 959 1988 1258 1438 1577 1654 1582 1288 1085 1235 920 1931 980 1505 1248 1118 2171 1301 1499 1549 1856 1248 1273 2351 1012 5905 1616 1685 1885 2076 2031 1873 1142 1526 1827 2175 809 4-hydroxybenzoate 113 96 115 124 110 57 122 110 127 119 98 147 129 187 138 114 193 95 174 93 112 82 107 221 269 321 345 353 305 103 89 99 149 107 111 330 421 372 339 425 441 132 96 100 124 129 131 523 484 302 597 459 640 144 166 100 151 126 147 806 556 591 676 706 563 147 92 103 87 108 96 3,6-anhydro-D-galactose 2826 2733 3989 1352 3244 101 85 106 109 120 98 2451 2725 3404 3948 2897 7091 98 100 125 145 110 121 954 999 1281 1378 1293 1464 98 165 99 126 85 87 1698 1455 1859 1758 1732 2308 104 104 119 85 135 79 1524 1671 1412 1309 1383 1317 143 67 93 150 126 160 1451 1611 1641 1221 1658 1088 93 105 128 116 96 163 3-phosphoglycerate 200 127 51 110 121 107 95 105 115 146 73 180 278 101 145 182 151 87 95 113 82 107 134 190 284 200 219 279 310 123 133 150 81 185 99 75 274 234 247 259 237 157 140 137 163 114 145 263 241 141 243 240 315 112 116 117 185 123 129 213 273 324 170 347 255 95 111 104 154 170 111 3-hydroxypropionic acid 249 172 186 169 210 204 209 218 183 191 184 230 192 241 166 165 232 217 208 155 184 213 208 213 259 209 285 232 251 185 210 233 204 213 203 288 237 309 295 489 310 268 191 216 163 210 211 477 475 392 472 418 565 154 182 201 244 195 238 871 659 616 677 836 868 195 193 219 249 182 210 2-ketoisocaproic acid 1096 851 974 833 900 1150 566 773 768 607 692 984 1108 1377 1303 1146 1514 550 563 728 702 649 666 2589 2360 2216 2979 2264 3022 477 689 560 466 629 574 4364 4410 5478 4692 6097 6055 858 600 607 741 737 475 2881 2411 2117 3631 1808 2900 478 437 667 550 528 589 6607 5379 2950 1939 2949 7018 524 504 626 453 570 651 2-ketobutyric acid 145 90 135 284 158 223 270 281 171 179 203 231 255 258 207 214 230 189 190 270 231 192 315 3719 2087 2956 4700 2931 3728 291 176 295 179 167 277 5201 4316 4745 5378 8632 7899 389 206 290 142 517 304 9923 12829 7247 10483 7951 15179 232 291 219 261 197 228 16288 13315 12731 16303 26285 27287 240 225 178 234 292 252 2-hydroxyglutaric acid 126 106 108 113 96 105 134 107 123 109 118 110 129 122 85 79 153 137 141 101 104 133 102 154 136 180 82 160 159 126 103 113 109 99 120 84 81 131 218 242 117 126 108 103 145 66 96 170 143 156 199 151 152 123 105 88 130 100 128 307 220 216 226 263 216 122 105 142 140 91 128 2-hydroxybutanoic acid 471 276 257 214 818 306 243 195 416 168 521 328 379 228 243 426 311 496 292 573 255 321 392 419 291 488 1054 576 605 345 545 936 278 387 215 595 1117 656 1117 622 1145 451 338 442 460 762 358 966 1052 951 917 987 1150 327 425 506 362 441 358 1650 1421 1118 1213 1540 1391 277 315 271 396 317 532 1,5-anhydroglucitol 966 1022 1637 859 1140 1533 1488 1337 1325 1025 1322 844 822 634 754 885 1003 1834 962 1012 1771 1607 1100 425 969 920 1138 630 1225 1583 1708 1511 1535 1599 1549 1180 1460 1097 1015 901 1343 1673 1637 1745 1592 1203 1258 1673 1412 1187 633 910 1332 1091 1335 1190 1624 978 1360 1695 1839 1681 1452 1537 1851 1192 1543 1601 1290 1240 1186 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time Quantified m/z KEGG ID PubChem ID xylose 546699 307 valine 313502 144 urea 336356 189 uracil 385816 241 tryptophan 780482 202 tocopherol alpha- 1066526 237 threonine 409568 218 threonic acid 497572 292 threitol 467595 217 tagatose 636627 217 sulfuric acid 282411 227 sucrose 918352 361 stearic acid 787622 117 spermidine 792924 144 serine 395020 218 salicylaldehyde 406586 119 ribulose-5-phosphate 735908 357 ribose-5-phosphate 731096 315 ribitol 575497 217 raffinose 1120886 361 pyruvic acid 211003 174 pyrrole-2-carboxylic acid 394886 240 pyrophosphate 327517 110 putrescine 588119 174 propane-1,3-diol NIST 214380 177 proline 364716 142 phytol 761712 143 phosphate 345365 314 phenylalanine 537804 218 phenol 218927 151 pentitol 563801 307 pelargonic acid 399229 117 palmitic acid 713809 313 p-cresol 280360 165 oxoproline 485935 156 oxalic acid 260513 190 orotic acid 586317 254 ornithine 619548 142 octadecanol 755409 327 norvaline 326715 144 nicotinamide 469827 179 N-methylalanine 286855 130 myristic acid 634414 117 methionine sulfoxide 637588 128 methionine 483560 176 methanolphosphate 289520 241 mannitol 663215 319 maltotriose 1176972 361 maltose 954710 204 malic acid 463180 233 lyxitol 573587 217 lysine 663483 156 linolenic acid 780376 108 linoleic acid 777414 150 leucine 346357 158 lauric acid 547906 117 lactic acid 217657 191 isothreonic acid 489385 292 isomaltose 993307 204 isoleucine 359251 158 inulotriose 1131821 361 inositol-4-monophosphate 846510 315 hydroxylamine 255241 146 homoserine 443878 218 hexose 642640 319 heptadecanoic acid 751309 117 guanosine 954962 324 glycolic acid 227409 177 glycine 368707 248 glycerol-alpha-phosphate 593299 357 glycerol-3-galactoside 805227 204 glyceric acid 377495 189 glutamine 600315 156 glutamic acid 529100 246 glucose-6-phosphate 818275 387 glucose-1-phosphate 594647 217 glucose 675179 217 gluconic acid 693148 333 glucoheptulose 828606 217 galactose-6-phosphate 828102 387 galactinol 1048207 204 fumaric acid 390775 245 fructose-6-phosphate 804279 315 fructose 639442 307 ethanolamine 343800 174 erythronic acid lactone 407495 247 ergosterol 1100305 363 dehydroascorbic acid 633423 173 cytidine-5-monophosphate 849449 142 cystine 804619 218 cyclohexylamine 227945 128 citrulline 622918 157 citric acid 619883 273 citramalic acid 456203 247 capric acid 452386 229 beta-gentiobiose 965352 160 beta-alanine 435564 248 benzoic acid 339067 179 aspartic acid 480387 232 asparagine 553078 188 arachidic acid 856421 117 alpha-ketoglutarate 507392 198 alanine-alanine 522546 116 alanine 244189 116 adenosine-5-monophosphate 1038688 169 adenine 646534 264 acetophenone NIST 238615 105 4-hydroxybenzoate 537925 223 3,6-anhydro-D-galactose 588886 231 3-phosphoglycerate 610734 227 3-hydroxypropionic acid 269265 177 2-ketoisocaproic acid 310761 89 2-ketobutyric acid 225358 89 2-hydroxyglutaric acid 506306 247 2-hydroxybutanoic acid 259536 131 1,5-anhydroglucitol 633969 217 METABOLITES_END #END