#METABOLOMICS WORKBENCH michaelsa93_20160421_104028 DATATRACK_ID:602 STUDY_ID:ST000381 ANALYSIS_ID:AN000615 PROJECT_ID:PR000299 VERSION 1 CREATED_ON April 21, 2016, 3:05 pm #PROJECT PR:PROJECT_TITLE Urinary Metabolites in IC/PBS Diagnosis PR:PROJECT_SUMMARY This West Coast Metabolomics Center sponsored pilot grant goal is to identify PR:PROJECT_SUMMARY and validate interstitial cystitis/painful bladder syndrome (IC/PBS)-associated PR:PROJECT_SUMMARY urinary metabolites. Our central hypothesis is that IC/PBS-associated PR:PROJECT_SUMMARY metabolites in the urine of IC/PBS patients can segregate patients from control PR:PROJECT_SUMMARY subjects, and that their levels are correlated with clinical symptoms. To test PR:PROJECT_SUMMARY this hypothesis, we will identify IC/PBS-associated metabolites in urine using PR:PROJECT_SUMMARY two independent platforms, GC-MS and quadrupole time-of-flight (Q-TOF) mass PR:PROJECT_SUMMARY spectrometry under the collaboration with UC Davis WCMC scientists. We believe PR:PROJECT_SUMMARY that this study will provide a significant potential clinical impact because PR:PROJECT_SUMMARY results may lead to clinical methods to increase diagnostic accuracy and an PR:PROJECT_SUMMARY improved understanding of the molecular basis of IC/PBS and its relationship to PR:PROJECT_SUMMARY urologic conditions with overlapping symptoms. PR:INSTITUTE University of California, Davis 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 Urinary Metabolites in IC/PBS Diagnosis (part I) ST:STUDY_SUMMARY This West Coast Metabolomics Center sponsored pilot grant goal is to identify ST:STUDY_SUMMARY and validate interstitial cystitis/painful bladder syndrome (IC/PBS)-associated ST:STUDY_SUMMARY urinary metabolites. Our central hypothesis is that IC/PBS-associated ST:STUDY_SUMMARY metabolites in the urine of IC/PBS patients can segregate patients from control ST:STUDY_SUMMARY subjects, and that their levels are correlated with clinical symptoms. To test ST:STUDY_SUMMARY this hypothesis, we will identify IC/PBS-associated metabolites in urine using ST:STUDY_SUMMARY two independent platforms, GC-MS and quadrupole time-of-flight (Q-TOF) mass ST:STUDY_SUMMARY spectrometry under the collaboration with UC Davis WCMC scientists. We believe ST:STUDY_SUMMARY that this study will provide a significant potential clinical impact because ST:STUDY_SUMMARY results may lead to clinical methods to increase diagnostic accuracy and an ST:STUDY_SUMMARY improved understanding of the molecular basis of IC/PBS and its relationship to ST:STUDY_SUMMARY urologic conditions with overlapping symptoms. 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 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 92 #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 C10 140813amssa25_1 Factor1:CSMC | Factor2:Matched control-C10 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C13 140814amssa37_1 Factor1:CSMC | Factor2:Matched control-C13 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C15 140814amssa14_1 Factor1:CSMC | Factor2:Matched control-C15 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C16 140814amssa35_1 Factor1:CSMC | Factor2:Matched control-C16 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C17 140813amssa35_1 Factor1:CSMC | Factor2:Matched control-C17 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C18 140813amssa13_1 Factor1:CSMC | Factor2:Matched control-C18 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C26 140813amssa42_1 Factor1:CSMC | Factor2:Matched control-C26 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C27 140814amssa24_1 Factor1:CSMC | Factor2:Matched control-C27 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C28 140813amssa38_1 Factor1:CSMC | Factor2:Matched control-C28 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C33 140813amssa47_1 Factor1:CSMC | Factor2:Matched control-C33 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C40 140813amssa03_1 Factor1:CSMC | Factor2:Matched control-C40 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C45 140814amssa50_1 Factor1:CSMC | Factor2:Matched control-C45 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C49 140813amssa19_1 Factor1:CSMC | Factor2:Matched control-C49 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C50 140814amssa07_1 Factor1:CSMC | Factor2:Matched control-C50 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C51 140813amssa11_1 Factor1:CSMC | Factor2:Matched control-C51 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 01 140813amssa49_1 Factor1:INHA | Factor2:Matched control-C 1 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 02 140814amssa39_1 Factor1:INHA | Factor2:Matched control-C 2 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 03 140814amssa23_1 Factor1:INHA | Factor2:Matched control-C 3 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 04 140813amssa16_1 Factor1:INHA | Factor2:Matched control-C 4 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 05 140814amssa27_1 Factor1:INHA | Factor2:Matched control-C 5 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 06 140813amssa10_1 Factor1:INHA | Factor2:Matched control-C 6 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 07 140814amssa11_1 Factor1:INHA | Factor2:Matched control-C 7 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 08 140813amssa01_1 Factor1:INHA | Factor2:Matched control-C 8 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 09 140814amssa49_1 Factor1:INHA | Factor2:Matched control-C 9 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 10 140813amssa46_1 Factor1:INHA | Factor2:Matched control-C 10 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 11 140814amssa19_1 Factor1:INHA | Factor2:Matched control-C 11 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 12 140813amssa40_1 Factor1:INHA | Factor2:Matched control-C 12 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 13 140814amssa08_1 Factor1:INHA | Factor2:Matched control-C 13 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 14 140813amssa05_1 Factor1:INHA | Factor2:Matched control-C 14 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 15 140813amssa37_1 Factor1:INHA | Factor2:Matched control-C 15 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 16 140814amssa05_1 Factor1:INHA | Factor2:Matched control-C 16 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 17 140814amssa21_1 Factor1:INHA | Factor2:Matched control-C 17 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 18 140814amssa10_1 Factor1:INHA | Factor2:Matched control-C 18 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 19 140813amssa07_1 Factor1:INHA | Factor2:Matched control-C 19 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 20 140813amssa09_1 Factor1:INHA | Factor2:Matched control-C 20 | Factor3:n/a SUBJECT_SAMPLE_FACTORS C 21 140814amssa22_1 Factor1:INHA | Factor2:Matched control-C 21 | Factor3:n/a SUBJECT_SAMPLE_FACTORS IC 05 140813amssa29_1 Factor1:CSMC | Factor2:ICPBS Urine-IC5 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 09 140814amssa16_1 Factor1:CSMC | Factor2:ICPBS Urine-IC9 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 12 140814amssa12_1 Factor1:CSMC | Factor2:ICPBS Urine-IC12 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 14 140814amssa09_1 Factor1:CSMC | Factor2:ICPBS Urine-IC14 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 19 140813amssa02_1 Factor1:CSMC | Factor2:ICPBS Urine-IC19 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 20 140813amssa18_1 Factor1:CSMC | Factor2:ICPBS Urine-IC20 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 21 140814amssa31_1 Factor1:CSMC | Factor2:ICPBS Urine-IC21 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 22 140813amssa39_1 Factor1:CSMC | Factor2:ICPBS Urine-IC22 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 30 140814amssa38_1 Factor1:CSMC | Factor2:ICPBS Urine-IC30 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 31 140814amssa01_1 Factor1:CSMC | Factor2:ICPBS Urine-IC31 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 32 140813amssa23_1 Factor1:CSMC | Factor2:ICPBS Urine-IC32 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 48 140813amssa15_1 Factor1:CSMC | Factor2:ICPBS Urine-IC48 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 52 140814amssa02_1 Factor1:CSMC | Factor2:ICPBS Urine-IC52 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 53 140813amssa31_1 Factor1:CSMC | Factor2:ICPBS Urine-IC53 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 01 140814amssa15_1 Factor1:INHA | Factor2:ICPBS Urine-IC 1 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 02 140813amssa41_1 Factor1:INHA | Factor2:ICPBS Urine-IC 2 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 03 140813amssa17_1 Factor1:INHA | Factor2:ICPBS Urine-IC 3 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 04 140813amssa43_1 Factor1:INHA | Factor2:ICPBS Urine-IC 4 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 05 140813amssa14_1 Factor1:INHA | Factor2:ICPBS Urine-IC 5 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 06 140814amssa42_1 Factor1:INHA | Factor2:ICPBS Urine-IC 6 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 07 140813amssa36_1 Factor1:INHA | Factor2:ICPBS Urine-IC 7 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 08 140814amssa25_1 Factor1:INHA | Factor2:ICPBS Urine-IC 8 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 09 140814amssa26_1 Factor1:INHA | Factor2:ICPBS Urine-IC 9 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 10 140813amssa48_1 Factor1:INHA | Factor2:ICPBS Urine-IC 10 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 11 140814amssa41_1 Factor1:INHA | Factor2:ICPBS Urine-IC 11 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 13 140814amssa20_1 Factor1:INHA | Factor2:ICPBS Urine-IC 13 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 14 140813amssa33_1 Factor1:INHA | Factor2:ICPBS Urine-IC 14 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 15 140814amssa47_1 Factor1:INHA | Factor2:ICPBS Urine-IC 15 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 16 140813amssa21_1 Factor1:INHA | Factor2:ICPBS Urine-IC 16 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 17 140813amssa44_1 Factor1:INHA | Factor2:ICPBS Urine-IC 17 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 18 140813amssa28_1 Factor1:INHA | Factor2:ICPBS Urine-IC 18 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 19 140813amssa22_1 Factor1:INHA | Factor2:ICPBS Urine-IC 19 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 20 140814amssa32_1 Factor1:INHA | Factor2:ICPBS Urine-IC 20 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 21 140814amssa45_1 Factor1:INHA | Factor2:ICPBS Urine-IC 21 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 22 140814amssa30_1 Factor1:INHA | Factor2:ICPBS Urine-IC 22 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 24 140814amssa33_1 Factor1:INHA | Factor2:ICPBS Urine-IC 24 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 25 140814amssa03_1 Factor1:INHA | Factor2:ICPBS Urine-IC 25 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 26 140813amssa24_1 Factor1:INHA | Factor2:ICPBS Urine-IC 26 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 27 140813amssa27_1 Factor1:INHA | Factor2:ICPBS Urine-IC 27 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 28 140814amssa28_1 Factor1:INHA | Factor2:ICPBS Urine-IC 28 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 29 140814amssa34_1 Factor1:INHA | Factor2:ICPBS Urine-IC 29 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 30 140813amssa26_1 Factor1:INHA | Factor2:ICPBS Urine-IC 30 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 31 140813amssa12_1 Factor1:INHA | Factor2:ICPBS Urine-IC 31 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 32 140814amssa13_1 Factor1:INHA | Factor2:ICPBS Urine-IC 32 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 33 140813amssa20_1 Factor1:INHA | Factor2:ICPBS Urine-IC 33 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 34 140814amssa06_1 Factor1:INHA | Factor2:ICPBS Urine-IC 34 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 35 140813amssa08_1 Factor1:INHA | Factor2:ICPBS Urine-IC 35 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 36 140813amssa45_1 Factor1:INHA | Factor2:ICPBS Urine-IC 36 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 37 140813amssa50_1 Factor1:INHA | Factor2:ICPBS Urine-IC 37 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 38 140814amssa29_1 Factor1:INHA | Factor2:ICPBS Urine-IC 38 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 39 140814amssa44_1 Factor1:INHA | Factor2:ICPBS Urine-IC 39 | Factor3:SEVERE SUBJECT_SAMPLE_FACTORS IC 40 140814amssa46_1 Factor1:INHA | Factor2:ICPBS Urine-IC 40 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 41 140813amssa32_1 Factor1:INHA | Factor2:ICPBS Urine-IC 41 | Factor3:MODEST SUBJECT_SAMPLE_FACTORS IC 42 140813amssa04_1 Factor1:INHA | Factor2:ICPBS Urine-IC 42 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 43 140814amssa48_1 Factor1:INHA | Factor2:ICPBS Urine-IC 43 | Factor3:INTERMEDIATE SUBJECT_SAMPLE_FACTORS IC 12 140814amssa17_1 Factor1:INHA | Factor2:ICPBS Urine-IC 12 | Factor3:MODEST #COLLECTION CO:COLLECTION_SUMMARY All urine specimens were collected in the morning by clean catch methods. CO:COLLECTION_SUMMARY Samples were centrifuged at 4◦C to remove cell debris, and supernatants were CO:COLLECTION_SUMMARY aliquots of 1ml/tube, before storage at −80◦C until further analysis. CO:SAMPLE_TYPE Urine #TREATMENT TR:TREATMENT_SUMMARY Matched control urine vs. IC/PBS Urine #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Extraction with cold Methanol; extracts generated using protocols for GC SP:SAMPLEPREP_SUMMARY profiling (“GC backups” re-analyzed by LC-MS). 2. Samples are taken to SP:SAMPLEPREP_SUMMARY dryness and stored at -20 degree C until analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME SP_RP18_Protocol_KimUrine_IG102814.docx #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 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 #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 140813amssa25_1 140814amssa37_1 140814amssa14_1 140814amssa35_1 140813amssa35_1 140813amssa13_1 140813amssa42_1 140814amssa24_1 140813amssa38_1 140813amssa47_1 140813amssa03_1 140814amssa50_1 140813amssa19_1 140814amssa07_1 140813amssa11_1 140813amssa49_1 140814amssa39_1 140814amssa23_1 140813amssa16_1 140814amssa27_1 140813amssa10_1 140814amssa11_1 140813amssa01_1 140814amssa49_1 140813amssa46_1 140814amssa19_1 140813amssa40_1 140814amssa08_1 140813amssa05_1 140813amssa37_1 140814amssa05_1 140814amssa21_1 140814amssa10_1 140813amssa07_1 140813amssa09_1 140814amssa22_1 140813amssa29_1 140814amssa16_1 140814amssa12_1 140814amssa09_1 140813amssa02_1 140813amssa18_1 140814amssa31_1 140813amssa39_1 140814amssa38_1 140814amssa01_1 140813amssa23_1 140813amssa15_1 140814amssa02_1 140813amssa31_1 140814amssa15_1 140813amssa41_1 140813amssa17_1 140813amssa43_1 140813amssa14_1 140814amssa42_1 140813amssa36_1 140814amssa25_1 140814amssa26_1 140813amssa48_1 140814amssa41_1 140814amssa20_1 140813amssa33_1 140814amssa47_1 140813amssa21_1 140813amssa44_1 140813amssa28_1 140813amssa22_1 140814amssa32_1 140814amssa45_1 140814amssa30_1 140814amssa33_1 140814amssa03_1 140813amssa24_1 140813amssa27_1 140814amssa28_1 140814amssa34_1 140813amssa26_1 140813amssa12_1 140814amssa13_1 140813amssa20_1 140814amssa06_1 140813amssa08_1 140813amssa45_1 140813amssa50_1 140814amssa29_1 140814amssa44_1 140814amssa46_1 140813amssa32_1 140813amssa04_1 140814amssa48_1 140814amssa17_1 xylulose NIST 6282 6581 5261 4086 3272 6768 5081 2932 10419 4657 4268 4161 2710 2627 4718 7180 2262 7053 8974 3750 5629 5927 3194 3541 3989 5057 3869 1068 6167 1349 5758 3614 3065 5738 4427 6498 2296 2454 3436 4022 5535 7258 8044 4430 6322 1870 2727 4424 3159 5011 3247 5329 8086 4016 1043 7286 13434 4517 9673 4877 5579 5892 7043 7165 4371 5852 5854 4034 4800 1935 6634 6690 5044 7001 7739 7173 4499 3165 6393 7390 5459 2786 2062 5068 5592 3027 2162 5348 5550 4595 4387 5469 xylose 21642 23205 15238 13565 22978 20685 14889 362954 22344 13926 41027 18147 16911 14101 97782 18261 30901 29072 25422 22030 29550 27768 14849 12539 95572 147335 24713 21267 21528 28946 15813 25183 16072 54970 39814 11462 149679 70414 5419 9499 19153 217417 9181 264962 17037 5212 57819 17592 43889 25770 22318 31310 26769 52670 11695 22878 31386 23953 31165 26751 45507 13748 22226 7893 20087 16162 21502 10584 22712 49259 111011 44901 21443 21157 27868 7254 17509 14499 16732 38894 24195 22937 25560 133454 18427 17827 12312 58131 35761 25287 180148 11551 xylonic acid 229 285 213 513 276 140 139 360 94 84 230 168 149 100 380 143 421 564 128 181 139 632 45 209 204 177 256 419 57 259 455 418 134 304 279 70 191 131 380 192 229 277 96 872 1099 275 88 78 235 71 235 319 330 297 42 392 160 267 268 374 1271 52 158 425 243 101 143 222 166 473 744 205 310 129 222 156 449 95 254 335 395 427 169 253 388 268 71 672 133 143 224 175 xylitol 12077 10428 8909 2955 4966 14603 5984 5302 20715 7053 9515 7722 4684 3546 8255 11912 9488 10835 14998 6646 7524 7559 5111 6189 10807 37946 7412 6315 7731 6602 8440 6682 4988 9036 7146 9410 4241 4618 5492 10466 11246 8311 15842 7471 9473 2386 1155 8280 12290 8445 5556 6643 15469 8855 9316 13537 11336 6944 22787 7753 10178 12215 11172 13096 8045 7545 7035 11042 4113 7065 14016 11695 6662 11759 12254 22623 7805 4135 9629 14402 8942 6115 8743 7033 11931 3913 3535 7844 8729 8163 8577 11498 xanthosine 158 185 275 243 175 183 313 82 317 188 155 149 189 185 97 136 192 148 257 124 207 289 86 137 164 577 208 119 217 109 305 175 174 103 184 220 137 112 110 83 112 230 243 105 189 102 180 79 318 197 171 131 241 87 168 185 204 149 205 199 485 248 326 230 97 244 18 60 198 134 225 288 99 268 302 152 73 167 127 121 140 376 219 219 205 47 189 109 259 43 198 286 xanthine 446 2623 1305 1523 653 1395 1475 274 5200 1896 1396 736 878 940 1196 2247 1184 3343 2168 651 2525 2396 2059 1887 1053 4175 1321 998 2510 807 2932 912 999 1260 757 2819 576 539 722 1960 1203 1532 2407 758 4781 134 749 876 574 2421 1488 1330 4004 1206 1200 1218 4970 2601 1269 1813 5061 5832 4355 1318 1630 2269 2427 1248 2679 840 1632 4148 1789 5632 3272 2817 1019 1168 2044 1598 1056 1305 2291 1671 1884 677 1301 1249 3432 966 2333 2604 vanillic acid 220 99 225 211 243 116 994 326 31 55 544 290 235 108 2429 49 629 219 149 282 147 99 80 216 96 85 138 448 133 447 103 61 337 190 269 110 183 728 1350 69 2654 85 111 630 121 934 241 197 743 105 223 220 560 177 684 152 268 247 125 150 103 125 404 280 298 158 240 447 283 542 363 64 444 116 236 108 220 139 131 229 207 293 319 112 208 200 136 214 105 185 174 103 valine 2852 5516 3358 5108 2039 402 3437 1569 4883 2697 2809 5345 3369 3930 5804 5999 2634 3416 6858 5528 4638 3207 3033 2470 1775 1812 3908 3412 6764 3423 3594 3491 1488 3300 3313 3954 3119 5166 2014 2209 4097 3475 3605 2595 3343 8717 1986 2389 2395 5081 2166 4725 8321 6119 5918 2103 9116 5718 3353 2692 4167 4056 5211 6319 4803 2224 3950 5779 5201 4879 3292 5654 3174 6688 6362 3465 4472 6405 4578 4882 6500 2592 8231 3095 5119 2081 2035 3350 4331 7661 3844 2962 urocanic acid 220 448 219 150 109 266 321 154 486 131 379 158 59 81 188 244 280 134 417 90 263 310 168 200 92 108 135 150 261 160 340 44 131 49 279 246 185 245 131 123 530 316 500 184 338 19 1065 194 145 194 159 290 401 285 208 190 271 176 150 169 300 181 245 311 177 205 228 308 269 216 153 220 180 400 237 250 281 151 218 20 59 212 414 306 284 183 120 214 744 229 154 509 uridine 300 114 264 250 290 319 432 1091 58 117 789 159 989 153 251 116 311 409 237 185 211 152 139 206 39 81 186 191 88 173 103 158 139 459 142 48 113 75 478 133 288 101 85 1226 241 605 160 486 516 92 192 155 591 48 117 189 208 130 51 268 181 82 215 49 307 59 95 186 147 26 735 142 114 141 182 57 375 59 225 488 113 161 253 205 541 355 162 311 114 544 101 231 uric acid 63474 83308 71283 98967 69305 104322 77711 43885 40670 117792 50920 72121 85922 54483 102738 40482 77975 32673 71231 28577 121744 72689 109569 72679 64199 22427 87065 108834 49022 90137 52171 95623 112803 52275 110970 104083 70895 91547 89225 79796 84753 117887 48731 46920 18327 53497 58285 73953 56860 79646 121432 36478 52217 105795 74586 85422 47395 19683 68152 106600 168 49235 35577 33786 105348 52022 94487 85834 108270 78222 28394 80007 128205 37010 54876 56314 102117 76767 117296 51998 97006 66302 46995 119313 135980 81083 92962 105933 58001 82857 83023 118946 urea 3409 4219 2172 22157 2214 12132 4167 1747 6444 1261 14340 4213 16457 18707 50868 24909 3639 4599 11161 3654 19384 21723 26769 645 1134 961 2265 9849 20428 9818 2505 4415 2506 8312 12614 30656 2421 43770 3125 2543 39649 12505 28146 10585 3361 3734 982 27409 1330 5809 2087 24887 25653 48809 35085 2643 10126 3407 2150 4286 2095 1730 5199 12898 40034 3831 37000 10615 6115 4380 2648 30786 3846 13108 43898 5313 3421 17402 41358 3977 30100 2447 11306 3731 5139 2865 3165 2340 8758 40890 3110 2059 uracil 840 3262 4415 2590 1905 1319 1276 1510 6903 377 1330 3531 954 873 2665 2709 1871 7464 5271 24084 5985 3704 2055 8795 1602 2457 5051 3691 3957 4099 1927 6437 10656 2796 4730 3390 1125 1545 786 1770 5993 2760 2541 1271 10075 466 997 2941 2721 4311 1786 4215 8649 3960 3157 24552 2100 6624 2147 2704 5954 8389 2975 2744 4658 10181 9311 10037 8950 5036 4305 6549 4496 11651 12073 10037 2931 1438 1659 5180 4293 1097 2394 4142 1974 2477 3437 4272 13238 3990 5611 5221 UDP-glucuronic acid 4584 3983 15817 966 6535 25690 1561 2266 939 663 11734 2726 3823 2573 5804 1092 1293 2908 1054 3915 1378 6532 843 933 4003 856 3476 1195 941 672 690 1719 975 1609 2168 1101 2036 1266 7171 1138 3165 1638 5624 2121 2435 2701 2173 1566 5955 1372 4449 803 683 1114 32360 2147 927 1550 2042 1278 3178 650 4224 5776 7380 968 1115 669 2181 904 4681 1712 1039 2357 2493 2552 1282 1136 1666 6270 3432 2120 709 1247 7048 1661 2652 5319 1192 979 17015 2034 tyrosine 17327 15683 15970 10665 10889 6224 13375 7678 10696 13339 8608 26127 7942 12628 9407 18550 18486 22979 16908 27629 13553 12047 7162 9129 5103 15943 22032 12466 17391 13788 24471 8423 7674 16733 7359 19620 13400 14026 8840 12100 11107 8923 20848 20927 10917 24632 5538 7254 8015 13491 7543 13267 22516 12210 10502 26546 33990 17143 12757 24507 12374 33964 13583 29694 10873 13958 10872 19804 18664 14329 20364 10430 12083 50847 22063 11281 23129 26758 10055 22128 25941 10183 24290 7308 15671 10235 6034 14413 18900 23955 14328 23168 tryptophan 6617 7716 5007 3495 3050 792 4721 1963 7886 7819 1671 7097 1826 3030 800 10293 6406 12517 15769 17492 5257 6163 6046 4323 3104 10396 8978 4822 9054 5899 9655 2197 3709 10684 2836 11939 4780 3421 3937 4799 6787 2572 6930 7852 6520 4939 916 2869 1032 3826 1933 8008 7515 3641 4451 9506 12883 7131 4664 14025 6058 16056 5108 16402 6888 11412 6292 12187 8973 9998 12791 8808 7751 39447 12615 6815 10455 11396 3162 10658 10334 5436 12926 4776 10568 7505 3203 9680 11827 12198 8324 2897 trehalose 8552 299 92 376 202 2991 184 178 451 187 163 311 284 542 295 198 447 194 272 383 259 163 139 236 182 309 232 314 201 252 34 442 179 322 307 131 163 165 122 136 456 97 618 2476 91 227 780 120 223 189 169 224 2706 299 1486 211 762 491 218 181 193 216 280 1097 375 189 2192 567 399 573 364 202 563 135 285 212 194 256 822 676 728 416 359 193 312 155 250 269 309 337 263 133 thymine 1263 524 188 996 834 2952 786 727 297 581 781 1700 1035 1038 829 115 924 593 250 1596 815 428 288 576 799 116 1094 667 131 775 122 534 1141 577 783 496 536 778 614 923 787 1127 756 661 526 828 822 1228 1235 276 837 239 643 575 768 1611 177 83 873 531 997 886 291 285 747 298 1094 693 2564 856 314 1532 511 469 1172 450 841 230 1879 1015 588 437 50 1347 906 596 838 848 364 422 1032 908 threose 71 24 223 29 87 64 49 397 156 156 79 35 251 402 163 37 39 40 25 46 27 200 47 107 62 22 146 92 25 72 30 41 83 241 116 61 63 82 45 74 41 323 22 10 470 69 88 335 219 55 75 298 129 53 156 47 26 23 30 22 175 20 86 12 80 57 162 51 70 59 85 17 50 40 50 34 26 14 30 43 33 75 44 86 67 56 77 20 48 43 66 18 threonine 1357 2503 789 1131 443 154 2887 483 2704 567 469 1140 586 780 374 1703 1002 4156 4545 5896 974 870 851 1848 283 2065 1618 1493 5718 1690 1249 356 879 3328 717 1420 2160 1185 1163 920 852 277 1694 960 1294 1316 173 142 657 1953 1097 4529 1524 3365 829 53 5770 3067 1015 641 1003 2958 4152 3977 2048 988 936 6147 2191 1779 3900 956 1638 8141 2469 1615 1678 5547 673 1683 2335 357 3789 595 1288 2708 1085 1773 2483 4769 2492 121 threonic acid 16151 6817 19458 15643 31057 9291 10325 32935 17955 18704 18551 8694 22330 28571 23497 8973 6927 13179 10000 4897 9473 23886 4069 18131 12379 7516 16754 15898 7996 16806 10843 9423 4799 22388 23881 17676 3272 14502 5766 6903 8094 29312 6950 7853 13365 10770 8384 39098 21560 7343 3354 21587 24583 8038 6007 10305 5874 7094 6421 6681 21773 7867 13344 11508 16183 9175 17312 14269 10958 19958 9999 7965 17441 8255 10708 10469 7972 4063 12467 13276 10734 11196 10099 10989 9812 7880 3638 10677 10442 7859 11072 10421 threitol 7429 18957 19035 15544 12993 16661 13036 27402 15879 14918 21787 15277 10495 9587 11890 9421 10751 14289 13392 13349 15299 18324 8638 10461 76254 38783 10007 11960 10261 12784 19074 10969 7594 13941 27492 6995 15983 8395 13660 11606 12459 29520 15150 33927 10766 24168 6916 7654 9147 8122 10078 7750 17632 18550 12626 15330 7658 11125 7242 10659 17413 10297 15190 15701 12822 12779 10324 5586 17791 13083 19180 31412 8723 16617 16387 13307 7479 4914 13283 29137 10329 26335 11934 21170 8458 14512 9851 13484 13863 8884 27601 86351 taurine 253 21 33 30 115 135 66 94 582 180 76 125 743 117 144 935 426 612 1167 1359 4324 246 3890 12530 575 12348 1516 1000 1238 1645 548 54 1299 8719 10723 201 204 117 33 63 534 767 891 660 89 76 58 43 223 21 489 1769 1564 1111 3262 407 1570 2172 3940 1333 1857 3562 3978 130 1694 664 2540 1330 571 2202 437 3219 3020 1130 1899 677 1739 1362 3022 4843 3528 1793 4006 1294 3846 71 320 910 255 3425 735 2261 tartaric acid 559 83 549 10484 1438 5436 2481 420 87 42 2830 12470 167 442 1836 668 176387 82 68 90 1186 202 9868 862 47 192 222 1023 54 928 69 64 171 98345 72 57 12576 307 10994 2880 39026 105 129 140 7838 271 80 102 277 26 30 1220 99 573 1738 339 60 120 75 50 13223 48 119 61 2039 50 60 475 48 227 471 30 54 34 59 38 66 142 174 80 63 233 113 154 77 1633 92 46 3404 33 551 88 tagatose 6655 11122 8242 7320 14847 6229 8651 65037 1626 2144 13268 21433 1162 4022 14269 4921 6218 2489 6156 4641 2646 9342 1603 17941 3925 9349 6636 4680 4165 3530 6254 49376 2739 37821 2772 1938 14082 3687 5148 8356 77110 8290 11453 14200 3139 9051 2112 4727 2750 45363 3503 6453 7494 2094 40644 16268 3440 19945 1733 3919 5604 5847 18973 11378 7915 17743 2364 3972 3027 10086 16774 2147 9224 2309 9169 2557 8204 1457 5503 6220 3581 28338 3821 12607 13276 19048 2446 1824 7375 5163 2821 6389 sulfuric acid 264 18 672 72 156 7586 9 791 13 85 23 988 108 1193 4420 13 159 13 16 130 464 574 52 3355 69 3111 464 57 26 50 5 2136 796 13 134 598 37 1202 197 206 35 3395 422 424 162 2889 4150 1882 648 23 119 14 1297 531 352 461 20 903 66 29 51 59 8 12 85 19 50 21 20 39 9 84 53 13 15 24 26 20 44 943 250 16 19 102 25 727 70 12 33 12 18 1930 succinic acid 2172 5560 1653 1590 2780 6617 3558 1739 8143 2242 4148 5150 1588 9075 2549 3112 4357 4606 5528 1908 3482 6753 1717 3562 4955 6998 2677 3911 7854 4408 4503 4225 2474 4690 1129 11503 8758 3064 1753 5958 2920 2901 3175 2684 10348 1534 914 19822 1912 2694 4071 3513 6948 5897 3102 22536 5591 8258 3990 4164 3494 3202 3906 8278 2246 5689 6511 2972 8726 4774 4977 18115 2539 5233 4085 4841 5143 9776 2886 4358 4355 4730 3820 3399 2465 2051 6064 5810 2931 7009 2880 7059 stearic acid 147106 52411 78701 37213 175882 42362 34505 104472 17111 131013 49338 56273 255299 89836 174093 20134 51293 33853 30139 54058 43890 56803 30641 35647 93879 20676 64789 76274 30213 46237 28103 90619 233259 30394 70795 46393 60824 196348 70125 67025 46344 98980 23024 36752 26981 230733 221979 107496 322692 34503 89017 33025 34555 117843 155386 134814 32368 49916 77139 72201 30500 35484 20264 16610 89452 46988 57587 64559 37599 55125 33964 40796 68710 25290 30309 32377 70503 40338 64764 46781 48795 60093 45038 69344 71862 36203 66071 42223 27453 32146 33850 40991 sophorose 149 37 90 44 200 130 40 47 61 53 488 21 230 48 198 40 22 22 58 46 85 24 45 24 52 14 50 41 17 54 38 64 72 25 48 39 42 66 280 80 46 93 41 31 33 115 194 80 83 35 51 13 87 47 63 57 45 21 38 29 39 40 62 68 68 45 25 28 38 30 43 43 87 36 35 32 39 18 59 84 53 47 58 20 79 23 51 43 39 67 12 64 sinapinic acid 118 15 62 28 134 43 59 74 8 42 203 72 173 33 141 37 45 92 26 69 83 33 35 40 48 10 131 196 125 175 192 113 294 253 78 25 43 69 37 31 100 119 48 70 31 72 131 22 219 280 39 56 31 79 142 77 54 106 28 46 111 63 47 85 83 11 67 166 93 145 180 37 144 59 110 78 66 16 114 45 65 498 40 68 105 35 73 52 93 83 40 68 shikimic acid 1053 434 1816 401 1014 188 838 924 274 253 16170 5710 1583 372 1347 377 488 507 502 382 409 755 312 374 370 5711 561 418 272 263 697 768 460 768 3137 204 528 879 5875 745 1021 1164 291 1272 699 991 515 7118 4443 237 646 1046 546 370 563 567 703 715 275 659 834 379 12215 914 631 369 436 789 310 600 2677 234 338 383 620 484 757 293 475 1480 577 4865 313 392 411 1177 328 1008 321 975 304 486 serine 2963 4817 143 3526 853 43 6012 879 8271 1076 1657 1412 1678 499 474 7627 1447 4836 11510 9466 1304 1025 2533 2740 1276 91 539 3096 14426 3708 4795 415 2600 9297 2802 3532 5734 2525 2232 219 1371 267 3969 1046 411 1294 270 687 1156 7180 2987 12421 2153 7019 3760 40 9545 3509 3217 1936 2931 3596 11835 9233 3867 3503 2427 16470 887 8127 8240 3513 4391 21578 3870 8381 4278 13203 1915 1259 4347 1729 6772 1740 3201 2973 2426 4357 6618 12909 6015 178 saccharic acid 1608 1582 2586 1225 1405 3041 2598 1253 3299 1179 2731 1928 1494 1223 2106 1660 2631 2097 2765 3503 1232 3100 1183 2650 3435 2428 1799 2365 1603 1810 3572 2047 1683 2059 1468 2357 1542 1153 1265 2951 1130 1466 7559 1062 3284 4313 948 2313 1235 803 1115 1676 4395 904 1414 2796 1620 929 2350 1849 1044 2367 1618 1019 558 811 1740 1371 1065 569 3549 2544 831 1534 2204 2525 1026 515 3402 3307 3657 2264 1544 2598 674 1380 1262 1039 1729 503 2175 6446 ribose 4681 4335 2942 2784 2883 5072 3623 2238 6436 2828 5500 2452 2510 2570 3023 2668 5274 3985 6410 1812 4348 4798 3744 3190 3474 5503 1853 3149 4842 4626 3755 3447 3006 3243 8102 3166 2441 2025 2710 2189 4619 4551 4236 4232 4333 5137 2484 3860 1995 4793 3123 4499 8039 3321 3898 2953 4137 5259 5305 3509 3943 3810 6073 2769 4384 3450 12695 3114 2441 3499 4164 2643 4074 4910 5233 2957 6895 2264 5288 6324 4200 7114 4421 4530 4157 4017 923 2564 5277 6466 2551 182 ribonic acid 4181 8044 6478 9394 6445 6465 8038 3024 5781 2565 5003 7523 4520 2894 4878 8455 8184 10973 8325 7608 4520 15608 7997 5479 3976 8053 4233 5265 7986 3690 11775 7236 5106 4310 19307 10535 3684 2552 3886 6420 4179 8465 9151 6242 12234 10093 4495 3577 4320 4119 6414 5723 7401 8830 5732 10877 11434 7753 3603 4523 7319 7343 6930 9522 5198 9901 5298 4563 4565 5228 7141 5208 5299 3268 5530 7678 11257 2162 11260 9573 3749 7488 2948 7596 4840 15382 6139 16636 4655 7098 4206 6905 raffinose 314 56 493 70 167 81 99 101 14 40 96 77 222 101 273 90 142 104 121 14 58 434 110 44 43 353 98 165 133 164 385 742 152 286 51 88 86 42 60 176 442 83 248 639 40 111 129 51 215 28 32 101 1244 145 161 134 63 24 190 250 123 218 683 138 103 202 149 82 43 69 78 151 87 12 721 78 264 69 199 117 236 4372 132 63 175 98 71 130 246 29 64 482 quinic acid 25504 12967 43136 18986 28802 198 18258 2864 259 3118 19508 493 15501 335 16055 14344 14738 754 17540 382 2507 25711 4523 668 3178 2609 1598 26664 8891 28113 4603 11998 2696 8736 60373 1602 36836 18645 28733 26344 3816 23197 30512 60262 14979 39672 9177 133447 41159 254 10250 13117 445 5667 3961 500 9467 15444 662 15032 4679 9744 1134 1008 3528 5060 5115 6783 778 837 4957 9655 11343 422 7328 3653 16382 131 26085 21213 683 396 1858 9826 1243 11302 10184 17201 1050 14985 2293 293 pyruvic acid 1204 600 197 158 1296 571 381 457 956 629 425 418 640 401 650 299 195 462 762 673 205 262 270 379 537 1671 951 133 1735 301 484 290 534 820 568 474 272 211 565 335 499 655 1985 533 304 321 1575 109 719 791 517 444 798 469 432 492 1279 662 1612 1097 198 392 1195 610 772 623 831 365 278 714 403 440 1205 885 857 506 482 827 490 540 792 1332 50 690 896 275 264 239 859 394 273 354 pyrophosphate 1062 1730 1291 490 1353 492 781 1105 249 462 651 4175 262 398 5308 199 2483 445 851 402 1762 544 1021 621 2877 809 956 384 873 353 241 3220 1093 1103 578 419 560 1572 1079 424 536 641 971 385 1394 475 498 493 12029 449 401 230 316 233 4269 1407 136 540 218 1534 243 1114 294 429 3541 409 549 366 760 1766 542 516 1818 424 1102 647 500 206 557 475 695 501 162 577 1949 1273 566 2279 1099 1111 807 4635 putrescine 364 365 334 369 254 1217 177 152 1182 211 785 470 373 211 1337 440 488 332 1503 421 625 259 307 300 81 4610 410 291 543 420 398 302 190 1786 504 222 293 190 209 301 878 494 335 307 332 362 408 141 219 464 194 405 694 289 364 14742 544 1453 232 202 603 1121 393 762 562 373 523 333 204 196 901 1126 312 690 672 1393 780 360 405 1744 713 344 298 235 464 203 701 672 574 2830 358 930 pseudo uridine 47264 67442 58224 79071 32399 76558 79555 14136 95652 41965 73346 59107 32971 42153 32101 56487 50432 59033 81330 37840 59131 56211 59784 42231 39470 69885 52221 35025 69689 41285 77165 36706 34735 39898 50763 42737 27834 27686 31686 52935 69624 55888 94184 33101 58743 62628 25527 36858 19818 49163 42173 42480 74244 43989 37491 5555 56925 53446 58111 48818 53353 73411 77112 94122 59175 64724 59718 39189 45601 41244 49778 82164 58557 74892 73272 61432 38402 29422 68587 74071 60073 90830 48816 60333 63711 27470 39864 48577 58612 42692 47923 88985 propane-1,3-diol NIST 3437 798 1143 739 5259 779 747 1856 390 1888 571 737 2010 1052 2574 298 846 147 426 917 582 213 490 697 1857 350 2350 1099 287 999 660 1818 4203 318 1016 811 1380 1823 1027 1285 389 1540 324 524 585 2603 3775 1123 4699 727 2120 379 357 1259 1759 1378 384 585 624 1253 586 492 389 276 1797 644 824 664 934 824 424 522 1120 308 568 730 1359 687 693 805 391 881 372 1387 1662 428 1894 1274 777 260 731 425 pinitol 104 124 117 100 180 69 156 157 25 84 1600 264 113 33 113 1164 685 2030 829 451 249 172 117 1056 77 4884 383 1118 1788 1235 2777 522 1109 228 394 267 78 139 22 652 70 68 2404 97 41 100 163 77 116 220 2037 595 9318 478 114 967 174 261 656 1149 659 610 199 2485 490 188 1029 395 174 433 917 74 39 1176 446 513 200 440 269 425 4306 2165 518 135 109 231 159 950 98 688 412 2965 pimelic acid 784 869 675 454 396 520 1807 431 961 309 1219 813 262 320 1099 782 524 1236 356 542 388 96 176 189 182 520 588 615 829 410 397 836 719 2318 551 142 287 480 279 311 905 648 953 577 302 1974 430 394 413 402 135 669 814 698 591 701 716 693 311 910 1141 713 913 1394 324 177 333 968 400 249 546 407 300 307 997 225 654 239 760 539 340 374 256 570 480 154 474 750 349 495 574 806 phosphoethanolamine 425 195 212 658 547 179 587 262 594 588 225 781 405 543 452 222 624 858 730 389 646 446 91 2360 145 2494 720 450 506 618 229 355 355 742 750 805 376 693 427 436 371 810 369 574 640 583 377 614 252 1098 216 237 504 323 154 152 771 460 102 130 274 939 810 1040 225 373 546 476 1755 184 728 678 83 374 1407 1308 230 140 591 871 863 169 99 246 159 577 562 328 948 727 364 1116 phosphate 304900 67813 74451 113531 115935 16756 67136 104330 76222 193676 107308 95213 106239 200442 200121 63738 111209 70184 83542 169060 128967 85275 72481 111019 42616 64169 206291 161357 67981 136963 100273 228047 197675 76478 196520 152151 168611 293350 101279 197073 122116 202936 30079 58042 104199 247167 141548 158225 42609 87311 246971 55977 86041 190138 66888 55541 66729 84638 4015 21157 56279 105113 76990 47439 147508 57408 114895 74492 94627 358 69438 119938 3668 44655 70337 85976 11058 21890 68727 96900 137102 17919 93190 158174 34834 28536 198721 113948 149708 117080 108796 117813 phenylalanine 3928 4579 1508 1361 1233 797 4310 1558 3105 3079 1524 1308 910 1532 643 4998 1069 4057 6018 4515 2463 2032 2394 251 1625 238 3078 2273 4911 2058 3809 1279 1750 4095 1662 2302 2466 2433 2652 2353 2631 1073 1371 1891 1196 4989 987 1624 1169 2463 1079 3679 2160 2343 1437 1670 6659 1095 3303 4199 2210 3738 3294 8992 3264 5114 1921 5035 2328 2203 3827 1886 2808 9332 2556 3436 3773 5610 2062 1704 4007 3274 6191 2273 3128 1781 1658 2483 5694 6451 2736 422 phenol 3690 2496 2540 2713 48421 83424 1632 3990 7223 5180 2970 71870 9798 8913 18830 961 7341 7013 2427 7807 2709 5864 636 5036 2151 9535 20145 2420 4368 3752 4713 6603 40565 554 6747 5349 7551 3006 11698 3102 787 8243 5458 3447 3995 17618 14488 4057 7045 3112 47488 1430 5044 1476 6712 3119 1734 6082 4205 1307 1805 3637 5498 3454 3092 3472 5353 2241 4729 2610 3965 10392 2293 2484 30135 2246 3129 1378 23222 6037 3476 1910 9982 2407 6856 1716 3100 3232 4042 761 27630 1441 pentitol 1008 1393 1252 364 585 1821 330 166 2649 854 1126 268 621 723 537 247 574 275 1859 341 657 364 471 173 1336 1188 1063 419 1168 418 544 195 334 882 860 1100 125 330 233 1230 1268 633 2102 827 290 583 46 1016 529 103 434 453 751 1050 1038 1599 173 281 2847 930 873 170 638 399 637 191 244 291 352 404 564 28 509 165 244 2919 865 352 1138 238 538 425 963 1062 1353 195 527 860 995 855 577 817 pelargonic acid 5538 4415 3416 2779 5338 4229 993 5910 1248 12200 2258 3464 6262 2169 4815 1390 4458 3302 1629 4801 2175 1176 1824 1775 7764 784 3980 4009 1403 5566 1575 3702 9293 892 3914 1918 2395 13492 2476 8632 1698 3568 1962 1220 2950 7116 5251 3475 11848 1737 15012 1132 1637 2939 5403 4382 586 1038 2316 2575 900 2724 2111 957 3541 1255 1435 1567 4481 3487 1079 1762 2265 864 756 786 7872 1332 2560 2040 4133 2324 1681 3854 9305 1878 4065 6258 2595 2119 3286 1014 parabanic acid NIST 1275 737 2074 1477 738 588 667 966 805 728 617 2524 5054 605 546 838 989 1104 918 1171 951 906 346 1151 420 1099 1364 219 452 803 933 1781 1023 601 1183 1185 758 1028 988 542 1008 1114 1307 1258 918 421 1376 1015 1247 683 847 755 1556 572 602 1380 196 993 662 537 1881 453 5755 1462 476 353 912 788 1059 1297 1577 843 612 488 5422 960 916 400 971 1172 1246 213 326 495 262 560 1782 1109 740 671 1266 1270 pantothenic acid 472 656 295 338 314 1204 490 489 2915 242 2024 3198 524 635 474 310 897 431 895 406 534 243 118 829 458 246 420 733 460 626 1083 334 377 389 396 1057 204 247 550 177 634 2505 1297 409 960 444 1298 1693 256 265 170 372 842 478 315 940 442 381 694 375 1140 492 554 1798 521 340 381 406 1323 587 473 825 422 730 801 772 846 215 278 321 3635 386 273 429 794 274 357 620 330 279 539 724 palmitic acid 20464 6653 10682 5932 23030 6715 5190 15636 2438 16545 6547 7514 33941 11308 32289 3341 7764 5660 4566 8472 5944 7049 4608 4764 13674 3038 9244 11672 4059 6901 4466 14365 33779 3913 9633 7753 8619 25815 9210 10576 5911 14605 3111 5016 3903 27885 28573 13415 45124 4620 13931 4368 5013 14693 21232 15288 3539 5583 9566 9493 4032 4955 2808 2444 11373 5203 7139 8549 5073 7424 4218 4840 9901 3132 4109 4974 9644 5580 8380 6421 6495 8115 5650 9159 11084 5084 9456 6803 4259 4396 4542 5881 p-tolyl glucuronide 2521 21496 10766 8383 3908 54374 6207 2256 82 514 8841 13014 6340 8953 6262 361 1083 41 9478 19 422 335 7571 2072 587 477 104 853 5297 819 14 6195 353 12 2418 199 832 311 1482 5569 4214 548 3708 4443 2610 1157 321 509 178 8711 185 644 61 682 1473 35 56 424 8880 69 1719 1401 60 14 108 6912 1839 106 199 945 999 4537 138 1600 46 981 9084 350 210 2829 1775 196 165 131 156 45 230 5411 1201 6439 345 52 benzylalcohol 165060 74419 44006 77886 170448 148625 38269 96237 17954 85755 51465 78513 24054 33427 68939 18877 47185 29585 25554 58376 43671 29600 18255 16578 65757 13291 95361 62867 11933 49472 26761 86123 190957 16615 18707 45317 65659 108075 42472 71155 35066 82216 30074 37932 37412 118308 152813 63464 264746 24441 98328 20131 20490 80785 23568 78866 14376 23111 49234 45895 25835 27913 16831 13838 74777 10699 41551 32400 37630 33680 16379 35224 56071 12843 22523 31629 60217 31681 51501 36767 32364 35243 29081 60675 65420 29359 80693 55159 39464 12448 33138 25561 oxoproline 70650 92262 52155 93344 42219 52323 73216 44660 89701 32225 78559 72250 72309 34402 49933 62457 82951 78232 89493 105966 84148 74495 54496 69481 51859 63461 82136 66987 90546 84168 62404 53969 40119 82140 101393 53233 74634 44679 101226 48625 65144 59596 79930 58748 61208 78949 111935 124108 61390 77310 64064 107167 99929 68841 91735 58370 120371 89328 71475 51047 65388 93827 106133 78802 84458 57675 62920 133099 46393 71715 73390 79714 55203 137065 86597 68903 68562 83185 76521 109094 95104 77196 123284 65806 68589 69313 39060 53117 86612 124198 54068 63432 oxalic acid 382 204 769 286 661 1412 280 1516 77 376 784 1345 1005 856 1303 30 537 15 246 114 103 361 45 624 103 1302 714 693 58 418 24 555 623 70 997 657 411 997 148 301 15 1496 778 616 1069 1647 1138 1094 190 104 353 471 1239 249 549 1696 54 74 291 40 174 367 68 17 98 37 213 190 93 43 64 182 63 22 124 36 59 67 468 195 394 83 273 131 58 89 73 20 36 19 149 109 orotic acid 578 645 476 845 536 702 998 309 313 473 570 812 765 423 374 504 1094 514 784 401 621 639 626 554 329 1078 517 498 501 391 838 450 660 637 509 733 608 419 233 603 549 690 1330 457 519 938 467 620 665 449 537 746 1082 772 866 802 646 799 1188 435 614 1170 1735 264 424 586 624 761 464 525 699 912 794 326 577 368 559 184 546 1341 758 634 810 454 675 395 341 400 433 401 733 1510 oleic acid 194 64 62 38 126 67 36 103 25 72 72 46 135 84 110 141 50 40 134 64 41 62 43 39 24 46 75 55 57 52 18 48 168 31 122 130 52 99 16 76 49 135 199 58 110 91 143 58 256 31 50 25 24 99 126 64 54 17 23 18 11 60 24 18 59 18 30 44 24 48 84 43 54 24 36 38 43 22 120 80 20 35 22 16 73 22 67 43 35 33 20 18 octanol NIST 1428 139 321 137 2211 467 196 608 159 454 353 143 1918 233 1805 103 188 199 225 291 413 157 351 124 398 84 937 304 172 518 165 660 1093 230 619 226 613 539 279 423 301 870 53 260 114 724 1660 601 1053 346 574 102 207 381 989 317 160 155 195 279 106 181 208 49 797 151 366 325 147 117 113 91 251 154 234 207 197 223 480 200 371 187 258 281 416 179 325 206 360 204 116 155 nicotinic acid 1976 2719 1411 2197 1889 1204 448 1006 406 481 998 6899 1999 2269 2790 425 4239 3060 1190 3683 1305 1245 1622 1658 1069 537 1944 1053 209 2126 813 5091 1830 461 1253 2308 1753 4870 3555 806 2536 2298 563 1130 1623 902 1874 1984 1127 1960 2769 178 455 697 950 2473 726 1568 1295 969 1351 1205 740 1983 4744 497 1434 1621 4282 2792 1264 3287 1868 1664 2750 4311 3020 998 1276 1790 2041 986 448 1518 1947 3125 5151 4194 4331 388 2528 2003 N-methylalanine 963 1105 738 1096 560 176 577 667 1403 1246 531 898 1183 695 960 1571 675 1102 785 1282 866 676 365 1133 698 405 1154 647 1312 658 257 593 903 1038 882 1121 1264 1867 881 768 818 767 1273 901 882 785 749 499 1098 1061 767 2147 1108 3179 1475 626 1747 1540 1136 574 773 914 1256 965 812 503 711 1984 1992 964 795 1567 905 1024 510 691 1190 1239 538 934 1200 415 1862 612 977 772 472 892 1405 1364 934 420 N-carbamylglutamate 4327 1275 2118 1871 1178 1634 5254 925 4084 1742 3498 2510 1337 6438 1444 8694 1736 1005 3180 404 2057 1675 1580 1871 769 823 1151 2620 1487 2721 1683 987 884 773 1561 1101 3526 1255 1397 2207 3854 1606 4789 1032 3074 2074 1028 490 739 348 571 4561 7220 2149 1244 1950 4283 1624 1185 4718 4179 1509 2669 10570 1231 1499 2397 1112 2673 5408 1116 7361 1783 1613 5321 1552 2842 720 2721 3598 2610 3464 833 2504 2366 313 2689 1291 1516 3009 1241 3309 N-acetylputrescine 682 584 375 493 227 912 296 509 2669 515 377 4338 3042 248 254 1051 298 563 858 630 304 382 427 176 320 662 374 182 770 154 1128 193 1160 404 316 256 160 506 297 650 483 516 560 266 406 2817 348 609 388 438 382 381 389 449 257 551 884 358 477 317 455 236 304 1972 640 368 526 329 368 209 536 432 566 805 537 492 464 423 360 391 324 625 253 497 416 289 331 502 532 347 432 989 N-acetylmannosamine 1898 1888 1625 1279 921 788 1977 1372 1576 566 1518 5506 1297 776 1271 1682 2128 1695 1364 1108 1345 1969 924 648 703 4782 1661 998 1375 963 1431 1458 521 1893 1170 608 1568 4052 1152 1232 884 2716 1328 2374 1388 1565 476 1263 975 1167 553 1327 1678 1378 812 1469 2160 1295 1407 1018 2142 857 657 3224 1542 1037 1314 418 1247 995 791 3101 1236 1304 1321 961 1338 569 1534 1427 1986 1979 1204 574 1322 845 615 1528 1646 1111 1463 1537 N-acetylglutamate 1164 396 563 1158 834 465 290 997 474 450 440 530 800 872 1017 303 1144 749 345 1968 690 809 198 246 343 152 1659 1216 1020 1319 298 1924 1173 324 569 898 858 1154 558 1289 404 912 344 712 346 1697 987 1638 1408 436 1235 409 319 1081 380 1398 382 655 239 306 643 300 226 353 903 212 675 691 829 341 332 398 281 253 510 302 715 350 774 983 930 1050 613 1002 626 800 533 787 499 370 601 725 N-acetylaspartic acid 1346 3318 2199 3440 1859 3244 2274 1127 3143 1047 1557 2227 1478 820 1422 2632 4072 2342 3794 2925 2650 3251 2058 2225 1680 2885 2203 2687 4063 2673 3194 3071 1542 1499 2330 2747 1889 1790 1109 1554 1954 1810 3122 1591 3832 2534 1067 3037 1371 2674 2559 1895 3387 3092 1386 5602 2631 3886 2889 2169 2936 3666 3558 2003 1967 3534 3181 2196 3290 2189 3796 4579 2483 2744 3590 2332 2573 1010 2163 3472 2339 2933 3228 3120 2993 1712 2009 1821 1850 2117 2722 5319 N-acetyl-D-hexosamine 2488 1858 1661 1174 817 893 2281 874 5368 1074 954 1145 651 634 1017 973 1900 1161 3274 1463 1270 863 737 1533 271 6056 1436 1071 2479 1104 1294 593 970 979 817 1549 638 1322 735 826 1222 1608 2048 1044 881 306 260 682 702 2340 857 1430 1299 1475 938 128 3203 1448 1378 1214 1628 1351 1820 2183 1461 1257 555 2157 1483 1472 1744 2148 1308 2714 1342 1531 1395 1183 1126 1575 1949 1530 1504 1393 1633 615 956 1370 2006 1357 1000 2332 N-acetyl-D-galactosamine 243 1155 419 405 623 511 644 409 1107 722 394 524 381 362 741 82 942 316 624 528 70 799 493 659 63 613 1083 632 610 617 741 121 96 650 760 747 416 515 494 1181 777 939 1304 653 506 505 163 588 615 419 140 715 415 659 544 582 1453 907 1608 829 692 1021 172 1340 688 742 763 479 417 354 1041 1076 665 559 723 611 575 213 753 729 1592 1088 886 163 1073 263 155 787 1506 602 278 1023 methylmaleic acid 144 123 445 232 377 178 176 185 92 112 111 115 324 71 129 136 274 91 67 180 235 169 39 339 70 101 122 291 85 268 102 234 214 123 242 158 189 303 333 173 154 307 92 214 83 425 194 1008 524 77 216 226 90 225 164 160 199 232 131 114 148 115 123 89 103 129 162 129 452 117 136 148 102 81 158 108 172 40 162 166 129 119 80 200 102 208 184 237 89 158 109 157 methionine 85 240 44 44 139 56 366 57 326 25 58 73 127 81 88 420 34 209 335 167 94 44 111 69 78 76 104 17 985 114 187 53 131 231 143 50 100 134 101 38 138 66 228 28 54 141 83 68 260 161 46 406 94 144 98 31 722 76 136 151 95 298 421 726 62 239 80 183 142 142 351 91 164 651 158 266 82 298 54 78 80 71 182 77 105 140 76 66 218 431 76 27 maltose 12802 728 453 1606 574 1269 1295 619 904 470 1121 581 1424 948 640 803 1114 1197 2783 834 678 352 1198 324 659 626 798 801 1147 843 1519 1386 3620 508 836 652 506 515 664 673 833 1487 1285 1285 1185 745 3352 538 1569 1241 2483 857 9606 990 7841 999 2662 1409 1367 756 789 942 1007 1681 1684 1083 9863 567 776 624 3572 834 2677 995 872 1050 980 760 3922 1557 1056 1512 924 1204 962 407 1420 1203 1052 549 881 1309 malic acid 168 318 105 97 323 105 190 183 504 371 57 182 238 847 122 191 136 141 205 113 102 180 55 464 345 695 160 500 1730 542 152 191 139 350 135 575 535 67 91 261 183 163 197 222 277 408 209 409 194 292 270 295 121 137 149 4184 830 448 192 331 112 71 195 1082 122 130 121 164 411 317 427 385 113 107 175 172 311 528 120 104 131 413 237 207 176 218 225 106 92 263 28 112 lyxose 1126 1829 1538 864 1558 1723 1633 24539 1528 799 3627 877 2574 788 5816 776 2090 1290 1686 1499 1386 2046 770 997 5537 14373 1369 1802 1137 2071 921 1462 1071 3318 1676 791 9259 5127 561 836 2224 13462 1022 34572 1071 1407 3291 1567 4935 1535 1346 2295 1455 3424 1239 1516 1571 1760 2483 1507 3593 939 1687 503 1497 887 1424 686 1479 3242 6222 3176 1232 1503 2002 865 1303 718 1045 3815 1609 1530 1784 8938 1362 999 938 3738 1982 1190 11585 5568 lyxitol 33148 51850 57914 57475 43709 68343 52733 22060 69946 32867 70135 40880 24464 43421 44650 87548 64999 61653 82846 68649 92796 80627 51970 47908 40838 163381 57784 49673 59916 53354 84330 48557 47654 56329 83817 50582 23877 28187 33367 45011 55593 50232 62158 60067 56914 57465 7623 34251 22861 42701 36471 103658 65532 51784 56231 65530 80830 86242 70598 99894 99425 82474 138953 67413 57670 197606 58065 50828 56159 42752 101346 68101 102732 50218 77573 70452 130697 638156 77552 93897 69891 95330 98792 147661 63036 134958 390229 60693 115921 51333 53622 73165 lysine 13170 4256 107 1364 522 87 2315 276 6420 2244 316 476 1461 5706 1711 11088 2816 55997 7288 19635 4977 1174 1976 3472 3302 1670 5248 5388 9096 6069 8187 5710 3530 28405 2463 2840 5023 1939 2393 5018 9702 5722 259 2896 2489 2726 25374 371 2337 2308 15611 5862 2101 5386 33435 8574 54157 12534 5212 4408 4939 10746 6203 35533 9178 7782 3939 23263 11369 22045 18682 2391 7547 12594 14070 5012 16553 20162 3714 23702 19488 4070 28998 4556 10957 3341 1797 6084 5523 18758 6854 3952 levoglucosan 15993 7809 60489 2413 23680 6914 3919 462 189 1248 41562 10528 4241 8975 7734 873 1134 177 677 59520 459 791 1201 466 2407 614 2083 584 777 630 4465 1500 403 737 1719 271 6057 1308 20936 3316 772 7169 19523 3555 1030 8763 4320 4810 2626 391 13171 636 677 271 11996 525 412 1846 599 348 6074 869 2433 4809 4954 874 9164 575 128 458 3802 353 519 509 2234 6584 870 134 1760 1656 332 904 297 3387 365 684 626 624 523 864 725 551 leucrose 120 129 175 77 216 386 161 53 66 173 157 49 116 64 126 185 122 156 218 29 108 242 144 41 106 89 67 179 200 164 378 169 176 59 300 138 62 69 134 99 55 197 200 110 191 67 204 110 252 85 76 132 202 145 180 64 51 119 200 275 71 268 193 32 288 277 208 88 80 157 76 267 159 238 229 151 59 8 329 355 182 264 192 219 426 92 126 28 160 59 174 458 leucine 3366 8325 4016 4744 2487 2210 3868 1551 3887 13974 2449 4995 19691 5361 24050 5578 3746 4143 6639 12521 5288 3812 3309 2775 10966 2934 16884 10926 5479 4820 3669 5965 2803 3406 11488 4779 11035 18021 3162 11868 3528 14180 3029 2476 3167 7685 1660 10916 2544 4113 14745 4514 4224 13465 5120 10869 6493 3424 2990 3112 2609 4083 4242 6106 6719 2897 4473 3259 5134 4488 3445 4719 4569 5738 5323 3554 740 2127 5539 4957 5753 2958 5314 5132 5618 2697 12552 4606 5919 7816 3642 2783 lactitol 78 51 23 269 169 104 55 153 25 54 61 64 157 50 116 20 26 40 34 225 48 78 2847 28 36 70 86 54 21 68 169 39 147 55 89 31 47 98 14 40 110 95 73 121 60 63 160 90 116 43 29 35 99 36 24 50 203 106 52 67 90 36 101 56 272 24 67 78 56 94 51 76 66 23 56 23 45 100 13 91 70 30 31 48 112 34 72 35 18 17 58 85 ketohexose 175 4019 3210 2809 139 94 3364 263 50 103 115 82 127 102 141 57 340 995 29 1842 63 3421 25 149 1651 4049 77 272 38 180 2313 409 1138 106 74 899 104 66 1948 3213 221 66 4297 111 1222 67 153 98 157 50 74 76 2898 64 782 225 74 130 41 71 126 2261 112 65 63 78 32 39 2310 140 99 897 97 39 76 1936 3136 34 2215 89 107 364 74 4842 159 4876 1080 92 86 87 79 3142 isothreonic acid 20875 30356 20438 28725 16773 24198 27534 13922 34093 15343 34590 20176 9285 16439 11805 18789 24241 19063 27262 20841 19140 23575 16722 17722 14728 45071 18757 18690 28419 19984 26151 15614 11885 17404 17606 18051 11072 12923 17740 16475 27828 25398 33780 19142 19170 34394 12011 14254 13120 20163 13373 16852 24395 17203 16551 28040 22604 19555 19822 15927 24069 22090 28431 37622 19657 23522 21738 13835 17035 17525 22249 26972 18343 25334 22974 20968 15047 8825 23536 23479 21395 39408 19298 22356 16995 23171 11955 18904 29521 16210 16575 31860 isomaltose 319 195 216 309 156 645 258 1068 208 74 264 185 276 237 148 186 440 583 659 200 2212 918 320 104 166 478 764 733 373 842 1102 2019 259 338 1084 123 151 70 147 229 984 463 347 67 140 282 294 109 483 170 312 100 576 450 180 529 1020 268 236 2444 270 224 274 1931 268 218 80 388 207 1262 341 403 1482 651 1052 309 927 796 1061 253 964 1009 684 764 1081 124 212 344 204 2020 297 396 isoleucine 1709 10532 11174 10266 2140 9947 10206 2160 2838 2699 7517 3173 1626 2194 2903 2798 1914 3263 3869 3493 9777 2118 8753 2516 1718 4393 2852 1962 2685 2115 7779 2911 2047 2238 1530 2672 2762 2059 9172 2203 2585 1098 1798 6046 2958 5286 4249 1326 1359 8379 2197 1836 2544 2776 2721 814 3206 7142 1776 8511 6208 6969 2790 3280 3028 2561 2627 9228 9560 8959 2378 7941 2495 3326 3110 7010 3787 3270 2275 8824 2503 7852 9090 3173 14563 7157 1824 2445 2724 2619 8043 1984 isocitric acid 13295 16828 9263 12287 13838 15851 22116 11212 31200 10891 20085 18050 9920 12999 9191 18170 19987 13365 15394 7929 10536 17906 9542 22505 12201 20397 11534 12983 17566 13906 19065 9200 8323 16927 14419 15539 11351 8625 10900 13698 12808 12801 23858 12117 10575 3539 8664 12895 7355 11051 9089 13846 19422 7624 12758 15878 23211 11807 16445 12287 10678 14124 21352 20793 7291 10278 14624 10259 8433 7477 19084 17662 7692 11939 14496 16322 5214 5695 16448 15498 10961 25516 11375 12981 6371 7974 8931 11490 13642 7701 10704 23753 inosine 217 75 118 54 137 72 52 47 22 94 69 117 157 1216 88 38 98 92 202 84 110 47 91 87 67 235 137 54 242 62 38 99 112 79 69 58 54 99 33 65 71 111 154 28 82 63 78 50 260 18 149 72 130 86 84 131 132 64 85 114 85 77 49 244 51 202 80 67 90 114 113 88 80 55 99 122 59 201 58 70 92 136 26 124 38 60 89 147 117 39 103 120 indoxyl sulfate 9499 24349 19713 26461 22521 62013 5567 8451 4129 4743 18795 36767 8072 9378 15180 593 7844 1084 12195 11608 1274 8398 3777 5856 1736 15343 5614 1140 8469 1736 4198 14246 9950 1698 7313 4450 9014 6226 2989 15543 2752 3750 12769 12038 21761 14695 3002 3619 5306 9823 7606 1847 5870 933 5088 5767 4278 7071 21228 505 4065 12440 765 6634 3266 5262 4911 5825 9665 5191 5454 23007 3039 5906 7478 9181 13609 1753 6512 10285 17389 1090 6569 1665 2843 1444 9070 4187 5618 4424 11787 3208 indole-3-lactate 1244 309 1588 1338 935 1076 1658 429 778 708 2819 951 1016 4192 2448 1523 625 706 1186 1699 813 2098 1971 525 323 4736 568 763 440 814 17312 687 1405 865 935 724 774 506 993 1287 1614 4350 3242 2406 1020 1318 2200 594 1053 1507 608 651 984 487 619 5195 1190 439 682 1131 636 587 665 1825 1532 694 381 1217 551 482 1205 1858 491 389 1503 845 598 472 1041 1164 1283 1019 758 680 3058 856 824 734 920 637 587 4718 indole-3-acetate 2030 1943 6147 4223 5368 3837 4675 4931 1652 8600 5986 2464 3850 7545 5383 1919 20780 3159 2893 803 13278 5980 2381 5152 9624 1597 1663 9328 1205 9835 594 9801 9066 3172 12780 7151 4256 3618 3788 1264 363 1185 4203 9036 8245 498 2086 16489 2536 1457 3963 7570 7601 2549 10135 4425 3791 3275 6433 12044 2029 2033 1674 1743 4717 3184 2224 12818 4007 16540 7638 850 6440 1069 1293 2236 6676 1960 1417 5087 15872 22264 12637 1560 6911 2824 1803 4956 1275 4383 4980 3039 hypoxanthine 1109 3137 1724 1935 738 1260 1659 353 17975 5752 3316 1720 1143 1444 1617 2594 1230 4785 6106 2125 5659 5629 4202 6529 4978 10329 3676 1600 16645 1628 4835 1214 1275 1338 1965 8199 1002 552 450 5021 2902 2650 7249 1169 7251 442 1084 1340 1247 7076 3779 3320 6146 2753 2633 1486 5120 5839 4026 4312 17712 13230 7161 2129 2822 13756 4467 2457 3880 2205 3771 16528 6829 12537 9147 5793 2310 1343 2476 2077 1431 3008 3012 2533 9227 1039 2009 3189 13909 1721 9390 3846 hydroxyproline dipeptide NIST 5616 21069 23509 35598 1501 29976 16619 1952 3537 5584 24726 35274 3012 14337 1538 52396 14948 6150 20119 1579 7979 7588 35375 5921 4117 11826 513 4233 26167 2655 6971 4202 6429 3728 14339 1629 1791 1503 4569 11716 22386 265 21553 5302 15259 1335 100 638 314 2773 2400 14010 4697 712 2702 3481 5731 9229 13416 11551 11060 29116 3695 1985 1705 68668 12652 2773 18299 10508 11831 23161 3327 7504 13762 14364 21082 2001 2142 23231 36426 8733 10298 5856 2667 1309 9390 21748 2476 28708 24832 17194 hydroxylamine 19900 3971 5028 4043 23139 6938 1022 9669 1707 2846 2044 4667 15793 3177 15333 902 4919 4323 2887 6518 2876 2279 1456 3178 2750 1650 13168 3731 1465 4989 2320 7544 16427 1705 4379 4233 6455 9086 3406 5901 1397 8088 1988 3029 2817 7077 18611 5216 22399 2578 9608 715 3692 2301 10194 6531 2357 3000 4077 1753 2901 3187 2235 1801 6574 981 3997 4114 3974 3998 2741 2714 3266 1328 3217 3484 6295 2941 5664 4493 4351 2080 2383 1917 3802 2870 7668 5346 4044 1815 3600 1881 histidine 4915 16138 936 1956 216 122 9228 644 19348 5875 235 569 800 7503 829 16885 6219 45652 39700 86446 7273 1034 16401 6123 2342 7550 22973 5460 29503 14610 15265 1259 2081 28565 2794 10976 16314 11878 5446 4088 18302 1676 789 10127 2429 1944 1816 440 756 11931 2323 26809 6711 18228 3454 3660 54272 35264 12059 39525 9815 47105 30132 19181 18813 20009 8916 76540 24803 21247 44783 11961 22254 143071 56082 15214 48758 61299 687 39426 28462 2845 62648 13287 39412 10930 1204 13345 30347 59465 22499 6801 hexuronic acid 45498 25387 51393 23579 34331 216909 48129 21097 82864 29571 203178 23036 80986 43030 41248 37018 61941 35866 49625 17822 47257 38343 27540 16402 49869 32972 37821 32593 37333 37352 32684 38309 29656 47872 50548 22793 19087 17070 37773 22332 56459 68265 29412 60701 21907 97027 105457 36364 28259 89285 20739 19063 44797 28645 42302 4086 46035 29730 30666 32234 69725 29314 37074 24235 36685 30285 31530 26744 23166 19742 46004 20790 23473 45892 88179 22780 20457 16081 61325 50485 44375 51241 56160 36064 36197 19681 6724 16910 52724 40827 18323 7056 hexose 2660 2400 2110 2825 2452 2699 2504 6276 2052 827 3370 3320 1008 1444 1654 1652 1957 1413 1999 1677 1393 1933 1312 2698 953 3005 1578 1272 1614 1389 1706 2941 1002 2885 1624 1014 1870 1732 1521 1685 6661 2323 3634 5694 2170 2003 413 1394 1127 2659 1222 1455 2719 1304 3729 3112 1726 2947 1622 1493 2342 1762 4961 2736 1977 2672 1857 1207 1539 1970 3366 1823 674 1681 2282 1457 1502 834 1792 2094 1829 4227 1409 2265 948 2556 871 1330 1566 1462 1416 19590 hexonic acid 467 416 793 1527 861 1004 433 204 1080 502 807 637 270 557 618 523 850 849 919 247 753 1155 369 919 496 2751 272 521 643 493 644 661 524 812 635 443 687 403 632 859 1027 817 9929 566 1155 1454 27564 709 739 372 515 308 825 540 686 1118 688 759 831 387 801 1007 739 672 489 636 795 88 635 493 1122 441 480 577 608 868 456 235 583 964 1174 906 592 870 442 502 387 153 710 109 534 659 hexitol 10462 8383 11014 10360 10624 32067 8319 20557 42372 5150 24287 3666 6124 5414 18695 4602 4076 12389 13900 5011 8707 9932 3962 32341 13810 3396 11609 15845 6015 16194 10090 5419 9274 19681 6610 5394 5100 6357 14416 11892 17789 17516 10442 23489 25201 13247 10358 7420 13458 14621 5246 10327 16752 14007 5309 5599 9805 7946 4542 6660 7962 14088 12766 20642 9626 7995 8889 8905 24151 16958 8977 8873 18220 10729 15476 8420 4951 6050 4192 5709 9327 5790 12738 10724 9115 10803 3236 2917 7500 7696 10890 7575 heptadecanoic acid 1775 701 963 652 2077 3210 2107 1084 439 1545 696 803 3228 1109 5210 2120 781 725 2437 577 584 629 789 497 968 885 726 854 405 2192 656 982 2693 105 756 456 823 2232 886 711 574 1283 8384 542 1158 2167 2774 1333 3089 1119 1076 594 225 1547 1731 1593 546 522 989 818 442 832 399 440 641 592 775 813 4331 681 631 730 465 358 1450 363 1067 511 833 850 988 678 581 791 895 288 757 604 465 2386 418 790 guanine 113 148 26 37 74 71 46 57 402 107 117 35 89 26 148 143 28 230 128 192 164 178 159 41 64 226 130 59 272 51 161 22 246 40 179 86 61 110 22 237 118 156 292 53 153 78 129 40 194 165 173 87 202 170 105 172 95 253 74 78 282 387 170 55 124 137 138 38 142 81 109 540 93 358 207 209 96 37 114 117 65 33 108 86 158 67 114 136 282 134 115 113 glycolic acid 8812 8973 11541 5018 8161 3603 11025 5989 11527 6876 3619 7761 11649 1148 6315 7980 11970 7455 7892 7392 7604 5036 5736 6650 5065 4288 7901 7011 11245 7257 5595 6667 9384 8814 6108 4144 8826 5909 7349 6165 2613 6616 2485 4202 6296 1948 6296 6980 16138 9719 11176 8422 10913 7840 17069 14689 12899 9315 5646 11815 6716 13468 8236 5787 7810 7062 5723 10098 5204 24418 12400 5515 9208 8483 11017 17364 11814 952 6801 7797 9123 6035 9216 7256 8621 5288 3581 8743 5418 6897 7329 4636 glycocyamine 392 2210 874 4761 659 2086 2025 1011 4499 2838 2001 3157 2242 1607 1638 8168 14561 4331 3617 1918 7771 9888 2443 627 1356 8286 3557 3174 5822 3857 1329 3752 3236 3575 3336 1998 2059 972 1198 4819 3317 951 1568 2381 5113 253 314 1249 607 722 3198 2887 4802 2858 3197 4861 5797 1898 2984 1006 5402 12188 4968 3619 3143 2289 1263 2926 3898 5155 5601 4788 2308 2760 3284 6683 2026 1907 523 2479 2768 1873 2122 2767 1841 1185 5623 2269 2281 3910 4941 2735 glycine 38693 33866 48331 78973 23071 8548 78799 43339 34080 20550 17882 51895 27471 15678 46034 36623 41365 39714 44892 69648 26968 46390 23355 31779 56650 21674 101013 36410 69774 46377 43503 97529 117768 85766 34240 48898 171397 60202 25606 49267 19952 25290 34631 65485 64908 34257 13897 29624 22382 113536 91101 102359 51563 128642 130465 32700 72635 90551 66827 41687 34284 46719 66552 19347 59358 28678 37706 161837 69686 101809 151169 33122 63417 51081 33606 92303 85930 51469 21481 63582 107855 10377 120966 32785 60587 105354 25292 65645 48030 83998 70693 17260 glycerol-alpha-phosphate 1197 390 1022 647 724 1336 1284 771 361 1271 672 962 384 1048 882 628 741 760 962 830 953 842 505 1409 60 5000 916 411 925 659 323 406 599 1107 817 825 581 920 709 641 707 1179 519 702 526 694 625 900 281 667 345 423 732 857 541 2086 835 738 155 226 414 547 774 1059 672 777 746 450 1460 245 794 873 244 57 977 753 406 455 822 1235 1117 189 793 921 384 670 913 291 890 1530 208 1418 glycerol-3-galactoside 8007 10278 11859 7062 3725 23123 8668 2720 639 312 861 16095 2877 6537 16121 5623 9597 7287 8503 10953 6269 6179 4430 884 13181 3631 8494 9391 4599 10106 5540 18901 5395 22030 8498 1252 7269 6756 4930 7536 16712 10910 8909 4001 2493 8485 5392 5665 5575 4534 2248 13449 3858 2318 3870 14016 8782 6812 2286 5933 13819 3850 15006 13522 4347 2881 6901 5897 5525 11180 10275 6628 2596 6001 9958 7121 15773 8350 12243 10775 8497 11505 5453 10299 5989 4248 1198 8136 1208 7917 3071 4915 glycerol 11723 4507 13640 6209 9992 7704 8698 6402 14440 338300 5533 9972 36523 148311 19197 9206 10192 8838 8531 11937 10357 8435 3640 8441 20906 25855 25049 6337 8492 10790 9446 15639 28809 6131 13391 2418 13844 8473 1797 27605 7443 8798 11325 10873 188663 15093 9794 12787 10229 7430 23954 5379 7564 20292 15373 18371 5115 7356 7063 3191 4094 7185 6292 5532 14531 7743 7013 6704 12517 4043 5341 10958 10533 5265 7364 18777 3718 2509 26174 8822 8623 8643 4459 11032 13618 8941 19507 12817 9571 6920 7562 15691 glutaric acid 111 829 144 146 200 225 410 68 220 233 116 206 240 421 141 171 116 235 160 131 140 202 107 145 156 261 143 246 256 159 215 170 174 220 89 294 179 166 88 160 122 260 94 88 309 941 160 494 136 254 333 92 169 171 189 540 238 167 222 284 141 119 155 455 122 142 233 105 180 212 228 439 137 162 347 152 329 148 156 128 278 331 192 205 162 143 261 210 179 462 315 203 glutamine 1506 11914 2390 8370 1260 745 11456 935 4927 4051 1769 4207 1002 2507 1155 5624 6014 12289 3050 11891 4874 5382 1825 9276 3565 5129 2138 4613 4501 1740 10685 3529 2447 3618 1865 6129 3206 3740 5350 7636 2876 1090 5399 3088 9482 2616 1869 5778 1900 3391 2959 11383 2221 5883 1304 6002 6474 11825 6095 9509 7245 8977 3883 15609 2335 8502 5776 5235 8594 12308 11368 4668 10691 5959 4932 8696 14487 4030 1521 10936 2134 3974 4081 6832 10525 6916 4628 7772 3784 4736 16228 3680 glutamic acid 222 287 763 237 77 194 187 95 640 137 363 186 189 136 141 1315 77 123 1057 97 168 96 227 88 179 206 88 187 553 150 207 59 168 165 154 92 97 213 148 69 454 217 303 172 259 208 170 188 446 118 114 366 963 207 392 559 370 147 550 341 142 337 311 614 182 88 248 182 50 158 358 144 380 458 111 126 243 239 213 189 184 418 455 269 296 77 66 104 120 324 83 270 glucose 3402 9736 6057 10294 2640 88367 8773 3430 6448 4912 4424 5952 8023 331353 2916 5708 6108 6600 17210 4092 5237 4522 3713 4913 4402 19291 3818 26681 5461 28907 17315 3975 3636 5585 4969 5026 2253 2845 2701 3972 7741 6826 9860 4622 6587 63326 370261 2881 2750 7226 5086 3812 8714 8494 4301 4487 123424 46482 5980 5832 11819 6795 4509 17187 5043 4976 7067 6896 32713 18302 6157 5651 6866 9701 28750 5975 6063 5555 6680 7867 7547 7749 9224 7117 8003 7806 2459 3618 4096 9899 3937 49433 gluconic acid lactone 212 1412 1355 1903 120 703 1886 735 260 696 375 2052 430 1105 182 1197 1037 960 430 913 302 1795 263 969 152 1724 378 1124 507 338 2196 1187 582 273 391 1016 1877 818 637 1166 493 392 1811 395 1064 1669 141 202 516 1793 939 1235 518 1343 292 287 446 1740 1407 1042 973 1544 464 2032 427 681 341 383 1169 905 1073 1410 1322 445 399 618 928 153 370 1769 491 1657 317 1377 1764 663 344 828 342 368 1002 1724 gluconic acid 243 12896 5245 15882 213 2657 7229 2044 893 3552 948 14043 486 4466 399 5500 9657 5315 1262 4067 1032 5656 842 9222 3598 2905 701 5030 1538 761 11874 5175 3313 836 1081 4101 517 2152 2609 3857 878 922 13549 611 10346 5878 435 591 1904 495 3505 5215 1727 5918 889 711 1526 7835 7906 4386 9834 6557 1372 18971 1208 6140 990 1091 10671 7973 5409 12013 6563 1200 1115 6618 9502 395 1105 7814 1365 9030 855 6523 8334 2714 5584 7002 884 1086 8031 8903 glucoheptulose 479 755 1089 460 689 1356 557 368 1006 312 1081 498 392 1187 857 793 296 1216 210 405 288 752 815 284 322 1306 485 323 631 294 836 303 69 475 185 418 293 379 590 555 519 736 662 1798 984 1264 408 714 2065 562 261 297 692 604 850 588 253 596 609 460 597 797 515 862 453 853 560 338 695 406 938 345 483 320 953 592 373 289 755 684 472 525 419 968 1177 237 360 324 610 398 532 522 galacturonic acid 713 4137 1504 2880 765 1769 2148 939 1051 1991 867 1970 689 2084 527 1730 2013 1314 694 580 733 1446 417 1663 1428 3524 460 352 632 515 2451 926 176 632 614 1337 349 717 772 1400 773 620 4584 425 2968 2998 88895 552 950 500 702 967 1539 979 773 2854 1127 1051 1707 366 1524 1789 532 3601 792 1445 536 430 1419 1133 1721 989 1270 415 778 1099 1214 192 720 1403 711 2007 603 1621 159 666 202 814 172 435 1116 1160 galactonic acid 559 11689 854 13205 888 8449 404 891 803 3240 1218 1181 746 4027 1083 685 769 4754 5829 632 914 5141 807 8372 3250 2643 316 4229 490 2453 9647 333 1323 504 778 3689 363 424 1037 3445 1671 2486 12220 1902 8608 4114 887 2136 1598 822 3198 571 3780 5205 717 2090 443 7074 7279 674 787 5955 1896 526 542 5569 409 605 13069 3917 1277 1330 5985 4903 3933 3598 8451 531 942 7157 2005 8199 670 5860 7484 1508 5108 517 1557 1469 642 7577 galactinol 925 3333 2594 1233 1200 1953 934 2118 624 6102 2183 1550 1883 700 1962 568 977 948 1145 706 629 1595 730 348 1130 822 906 879 696 917 1285 1879 1678 1115 908 303 931 813 881 1625 1498 1405 1244 842 512 999 586 1047 1020 578 625 507 1910 817 772 1334 727 729 596 1221 874 898 1231 1414 1559 770 1252 2449 863 699 1134 1271 510 842 1521 885 1432 1290 1297 1121 1533 891 631 1010 984 337 341 869 592 725 835 1187 furoylglycine NIST 6173 896 61609 10800 17990 2963 32752 1468 573 452 64147 3641 195033 582 7411 12463 11392 2061 1439 16665 2357 3807 1264 40412 571 714 1650 61985 948 58687 2983 3336 1961 13670 25787 675 4471 9924 71932 4707 2431 11190 6339 12382 1538 26927 8000 92887 128334 544 7665 18205 2450 4040 10049 1676 6563 11116 748 1907 4852 1652 4963 1433 2033 766 4221 28338 1121 1611 4522 3858 1290 272 4592 977 3208 710 5158 27610 1416 2374 446 12556 1378 11071 2521 1562 767 8870 1525 2184 fumaric acid 486 186 208 159 519 374 211 341 255 399 174 157 375 535 546 163 354 157 193 174 112 150 74 189 160 184 758 251 1097 209 161 146 321 77 352 305 467 229 126 586 98 282 194 201 136 793 452 473 706 130 438 484 282 413 404 562 132 123 271 203 99 132 146 320 240 110 144 156 146 291 227 152 213 109 379 118 228 124 391 210 260 295 181 344 131 87 275 176 120 247 111 159 fucose 31186 25400 10031 16557 4573 19270 19413 7392 17044 19255 24691 23523 21890 12794 9131 12568 20289 17286 14343 17371 15188 13277 17579 13649 12598 7831 15830 15436 21492 16807 21285 10033 12395 14308 20829 15576 10885 13527 4956 9680 12832 13397 25377 11103 30916 11203 6680 11435 23514 10226 14452 12946 18521 18843 17769 18989 16934 18995 26658 16835 15352 17638 22589 15638 17254 15174 24120 9929 11531 12427 23843 22431 17510 26655 33312 14788 8393 6365 14199 10555 20529 9257 9407 12014 25548 9344 8300 8776 29239 7858 15215 14004 fructose 5842 1147 5375 1708 10055 4156 1228 13146 888 1531 8886 2593 294 1253 9329 703 3799 1054 545 1909 554 606 1052 50485 384 2495 1286 3435 583 3189 802 32479 1154 32552 1003 449 7119 17593 3510 5523 66500 2070 7754 22944 232 9838 868 492 1912 31700 3562 2116 1341 1834 7634 2635 4293 9961 1414 442 4635 360 15223 3145 2566 200 500 5609 9066 6725 9568 692 301 103 2520 789 972 671 353 2473 2187 2263 2725 3898 2257 11528 2866 1186 2078 1198 7133 5471 ferulic acid 120 578 140 60 49 87 872 217 680 485 194 534 130 44 176 706 324 1275 464 190 188 109 578 47 59 763 196 123 602 168 918 140 203 641 419 492 118 173 458 308 129 113 577 556 1078 210 107 134 483 150 114 898 957 55 196 125 824 1214 583 37 1096 949 877 87 83 425 148 542 857 148 234 729 624 596 202 76 141 42 150 1131 183 129 875 91 724 97 75 137 81 683 81 1015 ethanolamine 94622 95364 64732 51426 108178 38200 80651 36091 157315 158580 33990 65427 167008 38985 169840 123748 7281 135585 129762 105140 100572 64649 92439 72122 61794 55425 129997 37251 135155 9498 131249 70051 90303 87100 58316 78799 56651 135248 49033 140119 127045 65888 59358 23941 87061 27914 64958 67546 91280 107191 125124 82320 64442 110928 49583 41149 130005 89311 98049 109464 133715 89041 115155 116118 115551 123356 84669 26819 85741 6592 75045 81789 140900 124963 120345 128563 118362 70377 63213 92158 60422 7566 7287 80059 134637 53307 141011 137975 109563 112849 86969 125645 erythrose 104 66 208 76 134 104 50 335 207 119 359 27 173 467 179 52 46 76 79 53 56 185 66 139 78 58 150 67 88 58 73 89 59 278 117 19 46 179 326 25 77 260 46 52 559 95 197 471 140 101 89 289 176 99 182 71 69 62 39 50 61 36 202 34 58 28 303 65 76 89 100 49 86 91 69 61 26 71 96 74 48 126 60 101 60 447 35 52 76 82 94 71 erythronic acid lactone 319 73 98 476 489 48 47 394 107 176 154 356 181 275 292 209 80 241 80 101 85 115 76 79 94 43 236 43 44 108 79 101 134 138 105 137 92 346 69 88 75 307 42 63 144 137 248 159 624 57 129 184 65 107 121 126 34 49 40 67 794 43 85 182 153 132 87 41 289 34 48 61 264 57 73 238 95 28 147 84 52 35 68 102 95 114 122 203 119 35 248 71 erythronic acid 73 51 24 969 500 361 229 62 150 103 328 232 203 56 1751 66 148 685 153 137 53 156 30 45 55 584 233 57 124 132 260 219 91 209 125 264 68 136 6631 718 124 572 50 204 20913 115 194 458 235 292 55 1130 175 111 166 279 182 400 345 250 157 37 378 257 255 71 308 921 403 27 604 258 128 51 280 1363 219 166 821 183 442 161 169 126 146 2906 978 106 498 283 148 131 erythritol 47722 80019 57602 77678 47694 60939 64124 31048 73857 40032 88089 54642 24680 58042 52347 56996 72146 56197 74357 70023 59931 58845 43973 47965 41301 134595 55423 60337 78241 66220 69088 62097 52656 65009 52264 49941 28033 54566 595482 48149 72605 69017 141548 44432 69165 62080 28541 33271 34164 72914 39850 66438 214347 51710 57198 81738 78345 94979 50852 48464 95549 82817 84005 117226 56165 59826 59765 47143 52990 162785 91918 82591 51848 66452 75517 70837 42410 34224 68421 64450 76881 108125 55684 70624 57129 537935 169377 60861 68464 74909 52693 90462 enolpyruvate NIST 144 45 78 53 189 58 59 99 32 105 127 72 197 29 289 51 394 146 59 180 79 62 234 358 141 112 72 93 18 78 102 211 302 237 172 85 57 62 53 114 40 167 51 31 107 223 143 62 306 39 178 148 107 261 129 208 48 136 63 167 251 97 87 78 254 52 211 116 337 206 120 329 294 66 102 125 68 61 293 414 65 139 392 281 298 142 468 248 348 35 70 75 dodecanoic acid, isopropanol ester NIST 175 114 223 75 145 112 168 484 122 268 127 76 375 181 395 244 376 126 89 155 174 136 62 45 126 76 183 202 69 160 98 246 235 190 146 126 98 216 170 168 89 1107 61 121 23 620 1091 143 149 129 311 242 85 230 259 167 89 83 119 161 72 107 68 113 179 101 110 268 121 88 135 92 150 109 197 117 153 96 153 185 130 196 184 174 155 99 169 159 174 203 98 124 digitoxose 2639 3073 591 1358 2058 1610 17132 1147 2223 925 6610 786 1062 1000 3911 1106 1924 1065 1065 1115 927 914 735 1086 996 2094 802 1163 1485 976 496 634 791 4258 1048 809 649 764 791 1575 1448 1749 1524 1925 1566 2477 588 1863 826 1349 962 905 3793 925 999 1302 1021 1133 884 1116 1209 488 1474 1476 1977 1153 375 5514 781 1085 3601 673 3722 940 1258 872 1138 612 223 1472 1794 1345 1111 1216 380 396 998 1202 814 320 810 1489 digalacturonic acid 1287 30 79 49 66 885 16 93 51 73 40 37 113 47 195 39 38 10 53 144 103 38 41 34 36 55 102 57 28 62 57 41 232 30 74 62 68 93 26 101 37 40 29 108 18 150 105 41 211 36 67 23 359 103 75 79 40 34 42 79 35 45 49 29 79 47 73 20 43 47 31 30 35 38 48 45 51 19 61 94 121 46 28 93 109 30 76 20 58 22 46 35 deoxypentitol 2528 2595 2156 2945 1960 2503 4581 793 3096 1558 3540 3208 1148 1660 1444 695 2310 2216 540 1524 1519 1655 1500 2130 2001 4089 1610 1533 739 1508 2506 1214 1053 2037 1469 1271 1388 1103 1279 1884 3587 2417 4011 1734 2281 1868 756 1492 1383 1908 1804 1622 2797 1562 2413 1835 1710 2039 2285 1652 2542 3355 3431 4034 2303 2047 1704 1202 1368 1484 2719 3008 1648 2207 3355 2143 1837 714 2436 2011 1004 1146 2828 3151 619 7382 1284 1459 2112 587 1720 3309 dehydroascorbic acid 902 1218 1308 5138 1443 1338 1062 9784 718 260 695 2243 448 567 2552 11814 784 9560 924 533 352 1033 339 1244 652 1147 768 685 467 792 811 4694 302 3281 745 370 1485 419 667 940 2219 1430 1201 1367 2346 1381 297 1733 933 722 425 7120 825 464 4378 1639 372 2399 451 635 16868 730 2241 528 1033 8313 489 445 3327 1024 1994 482 1022 620 1180 879 1099 295 695 720 577 2844 498 1428 1391 1401 349 267 749 784 311 892 cystine 2384 1922 712 1191 637 1344 973 189 2808 317 1323 1353 438 593 1149 2648 598 7570 1979 1097 715 942 1390 476 571 1407 1209 526 2371 1487 1652 1149 593 6689 1362 792 520 551 953 798 4510 870 2769 545 1177 739 423 456 529 237 1486 1624 2682 393 5947 1039 8012 5672 522 2590 1941 3019 3623 8809 2452 2490 1859 3074 1986 2316 3273 1120 1435 3680 4243 2255 2276 7864 1017 2961 4124 1725 4260 1811 1731 926 367 2153 1706 3157 2711 1348 cysteine 389 474 527 256 25648 179 565 27549 2045 15780 276 7177 18389 396 19486 1548 247 287 1429 4196 244 272 221 648 10422 888 13603 13303 3683 222 854 248 238 544 20000 292 206 11913 256 5682 584 24289 792 207 242 8730 6841 33541 388 445 2880 1057 428 280 303 8464 1623 117 915 526 265 344 1161 1443 13675 492 483 632 233 331 656 194 779 968 9038 414 357 698 246 290 8946 817 534 324 14051 274 2938 275 453 1316 193 8433 creatinine 128790 330191 205148 297133 86480 28812 372200 86006 178965 185960 212089 213833 74824 93042 12182 309502 90162 239037 273425 200428 190711 241166 123838 259096 233414 199827 148094 173445 283290 140468 369171 60857 110682 137972 236084 200410 132910 93037 103861 224383 226926 40658 322045 61676 295983 104510 7881 75935 94001 297290 143256 242049 187838 189407 115539 74858 199065 251097 276499 303429 279974 239442 218588 359109 155221 326015 187920 126935 196614 347994 155281 253136 305687 164658 188300 302635 191779 86333 200015 172095 168275 313082 200257 213839 226113 88217 236389 239418 253539 184496 306189 98108 conduritol-beta-epoxide 246 26 359 239 251 57936 1369 662 67 76 4695 184 132 734 634 148 80 652 3855 347 102 123 112 769 93 2275 143 14904 88 16532 5405 86 831 549 116 117 158 490 69 107 87 1397 196 166 91 16316 5401 52 347 2147 699 1113 1053 226 129 591 189 367 60 1266 338 313 195 5283 606 358 725 711 7317 8194 452 542 299 2770 15107 903 614 1024 95 433 836 1554 1934 64 152 2751 110 217 401 2663 468 126 citrulline 614 752 294 581 306 132 829 476 1656 723 1817 496 670 284 546 1458 349 757 1133 1183 768 609 833 570 554 1108 461 671 1661 418 1011 286 655 970 1141 351 340 315 331 515 1194 483 643 534 680 137 194 288 541 381 519 1014 1714 991 696 1548 1310 1009 813 955 680 1913 1511 1651 728 1175 826 504 544 750 885 725 967 1070 1068 225 499 484 679 1411 784 499 1346 882 1344 437 315 578 639 736 620 821 citric acid 153401 201326 70103 148037 375419 83467 281337 342999 264108 183601 62225 342649 190216 275047 202952 354029 409263 398628 187861 28617 313603 468168 215824 556468 588448 209858 322296 429915 360439 457063 304818 276778 191176 413309 103679 511012 443824 258763 145971 435707 172898 188289 253034 290041 313065 28993 100041 388958 208782 372708 357189 384362 367660 191528 344076 559794 219567 326737 497919 425439 325041 257133 349574 294643 215809 273083 482789 401784 378700 383681 279378 222208 343130 258161 257568 273538 316591 321743 292346 294589 281570 375921 407205 161335 289904 292085 118847 410886 379538 279511 318120 354412 citramalic acid 385 4534 1491 1005 517 590 971 659 1193 1484 525 443 392 1610 967 960 796 836 1162 487 962 515 425 497 759 7589 888 950 1597 1052 1784 994 780 1132 626 892 571 501 1334 683 795 1445 1179 1315 1186 3886 576 515 937 755 890 518 1113 921 863 1843 1166 836 1013 1275 1135 1577 1772 1246 735 1724 1336 511 458 1313 2863 1181 488 1758 1513 1475 628 935 1495 1733 338 1438 427 1598 862 1220 556 996 877 600 1314 1818 cellobiose 4218 4964 4608 19289 4488 8605 12650 625 2971 2317 2241 11825 91598 15648 1761 3495 4694 2341 3579 280630 2437 9682 449182 1849 7307 2563 4048 3816 2256 3830 14611 15065 29255 5518 3193 1881 221 2473 3895 1936 24165 9023 23182 52383 2956 9014 2411 9276 17555 13111 2687 8933 6491 16837 2171 56797 21175 2176 18346 4156 2730 4547 5946 10894 66428 2653 6487 2692 14287 1892 13908 2351 2057 2282 4087 2234 2689 1478 4306 5391 5142 16550 3072 3997 3157 3081 5933 2351 2747 2428 3266 7801 catechol 675 553 1596 2329 2249 648 920 1483 39 72 572 678 5578 442 1412 148 738 1902 1036 1218 347 790 102 487 209 352 396 544 315 854 224 707 1584 162 1651 1554 1458 684 1519 849 1274 920 565 13792 1564 594 924 3996 2957 266 1700 349 3085 240 455 570 313 489 132 153 322 722 365 340 355 190 749 588 985 128 2250 832 199 470 553 611 564 227 708 1250 781 452 181 253 122 830 510 479 220 402 1075 106 caprylic acid 1180 613 765 879 1574 492 356 1037 332 1472 396 922 2569 678 1431 282 1110 413 292 961 347 436 356 852 1530 782 2266 1170 213 1143 329 1118 2391 194 744 562 724 2158 622 1084 224 873 373 503 572 1444 1128 740 2288 521 1620 243 210 946 1599 1437 176 355 509 687 296 500 443 153 898 303 1473 369 1136 742 336 635 742 204 353 432 1571 225 415 494 580 750 406 845 1233 563 1057 832 485 265 569 325 capric acid 1131 126 195 153 1230 141 75 298 64 402 104 145 683 149 778 83 120 281 80 361 145 117 137 92 241 55 259 237 77 231 94 356 550 174 211 153 172 359 50 251 229 322 102 86 117 234 299 183 1697 119 381 102 200 159 357 557 148 119 132 202 72 91 67 141 282 87 135 230 125 171 72 97 179 52 83 123 219 130 397 129 139 153 133 140 294 103 534 210 131 119 134 83 butyrolactam NIST 1128 727 557 582 656 786 480 634 680 394 713 985 478 414 794 443 820 751 448 812 633 764 152 429 632 432 1201 443 295 528 431 2159 660 320 592 689 429 1502 704 356 327 575 515 724 378 498 416 557 591 458 717 330 1067 471 558 1692 719 723 384 462 1111 642 656 1154 1230 445 653 766 671 986 831 658 348 688 748 801 672 322 822 791 711 568 462 528 453 420 996 884 699 444 580 799 butane-2,3-diol NIST 873 713 948 763 1118 235 1030 814 248 494 391 1210 1075 670 891 438 681 969 424 1006 446 432 386 867 2791 394 432 952 214 642 603 1659 1857 373 467 1032 536 1542 920 1240 595 761 486 374 648 509 763 668 1817 383 928 322 463 609 675 597 201 571 995 813 425 782 211 408 1205 798 364 399 978 735 617 747 1099 447 737 844 890 268 621 1094 711 643 321 1042 1478 674 821 852 674 211 596 945 beta-alanine 12516 524 556 419 568 733 1236 358 473 299 3889 227 716 339 220 583 926 1381 750 560 797 536 549 1798 304 891 933 1998 857 2844 1220 661 1419 1864 513 499 1452 458 212 484 1919 290 25786 616 250 366 277 692 851 337 757 4402 2299 960 796 798 1706 335 768 1320 955 726 4513 1633 1024 364 1014 2298 1508 3379 2992 452 464 959 1919 1106 3895 648 935 304 1884 909 993 512 701 2182 798 1358 1076 2673 613 1626 benzoic acid 9084 2194 3333 2499 9725 2364 2142 5418 2801 6027 1935 2298 9509 3326 9034 1293 4468 2380 1653 3778 1845 2175 1791 2319 7223 820 4817 4971 850 4247 1466 6677 12700 1162 3152 2693 4344 7852 2119 4494 1057 4239 1526 3004 2362 7235 9356 3870 14883 2050 6580 1206 1970 3579 9186 3978 1124 1671 4092 2378 1439 1817 1069 1176 3640 1417 2209 3014 2551 3249 1904 1710 2940 539 1376 2175 3936 1546 2433 2450 3358 3796 2956 3070 4791 1851 4575 3219 1895 1224 2434 2505 azelaic acid 205 138 201 95 107 100 348 372 114 95 200 273 238 115 659 147 151 488 140 110 184 231 76 110 131 154 242 322 230 182 132 296 358 735 328 57 113 226 104 67 211 200 119 1024 62 208 75 71 277 112 104 220 284 254 362 384 267 452 141 576 153 170 771 276 167 100 144 244 173 100 303 110 164 95 163 136 305 164 87 284 289 224 233 158 259 141 205 264 99 146 216 288 asparagine 640 606 304 562 421 372 4156 791 975 574 282 415 570 249 458 688 254 664 742 2087 567 407 426 392 389 473 788 836 602 551 527 314 737 824 533 599 609 563 366 505 700 395 322 902 284 986 338 263 450 494 413 1683 590 1308 485 254 825 612 478 722 310 944 711 1187 558 557 432 2021 421 652 811 366 912 2065 508 453 980 2029 324 1026 1031 766 1103 564 1089 439 279 357 585 1030 682 328 ascorbic acid 73 68 29 42740 123 380 94 8653 159 74 316 2304 105 155 163 3244 130 1703 17 35 132 60 75 8896 90 26 71 25 91 9239 97 43 171 63 123 27 44 173 35 80 111 253 55 113 9811 95 146 55 169 170 46 753 118 47 122 125 291 130 63 21 125164 79 78 3039 68 4254 50 56 13817 74 50 56 84 77 135 64 41 41 114 33 37 36 78 100 101 45 95 71 119 109 46 140 arachidic acid 1813 1119 1282 1133 2249 1477 1041 1107 875 1731 1298 978 2737 1078 5355 791 949 715 574 727 810 1002 801 842 1137 869 1056 870 753 716 907 1178 2434 559 1103 679 689 2099 950 836 855 1224 1304 757 754 2380 2249 1351 2957 857 1057 702 858 1451 2075 1823 168 879 1276 1036 809 796 848 935 1204 1170 984 864 700 786 699 1225 1020 850 786 782 957 535 1548 995 819 1343 725 1152 1151 528 1127 726 789 593 701 1128 aminomalonate 413 518 753 797 418 59 1117 462 717 488 255 295 392 277 493 783 567 594 737 770 520 731 405 391 1263 324 1374 836 885 1164 752 1886 1649 2519 473 891 2988 993 517 621 263 411 204 567 799 433 231 550 496 2342 1159 764 66 980 1314 1140 1203 865 618 870 527 570 1616 272 1241 490 769 2205 1328 1746 2047 534 1029 1642 690 1843 1150 941 371 659 1543 316 1733 796 745 2260 320 1587 840 1249 1091 559 alpha-ketoglutarate 663 365 99 153 579 566 285 105 1359 279 503 395 100 220 311 380 136 112 755 240 93 323 189 213 99 6809 474 118 5028 173 380 213 371 406 423 362 228 163 252 311 434 502 2098 312 637 210 1920 654 619 582 272 245 575 278 254 978 1762 794 318 306 119 413 1521 2792 427 696 552 262 193 147 309 6138 270 987 948 324 92 2888 420 284 417 179 141 248 253 137 132 134 350 439 227 536 allantoic acid 732 168 692 394 169 111 529 59 181 141 49 576 149 312 138 1556 38 154 953 347 1021 247 393 47 756 639 558 557 817 44 1325 127 299 2031 699 75 237 155 182 419 1359 167 585 43 285 76 153 93 194 35 179 582 756 111 374 421 807 252 122 856 825 1198 704 658 495 358 511 81 364 713 771 106 417 223 809 534 1012 431 609 479 917 1440 822 544 533 428 271 490 69 525 509 785 alanine 20643 26596 14442 24173 6617 7251 18469 17886 7782 4467 27530 18422 24524 25996 38567 45253 8140 17398 27803 15459 21221 23828 14249 6521 9693 6859 31757 35167 66143 33563 12501 9960 23532 35165 27486 27983 23447 28828 7210 8834 34193 14835 17416 19081 5296 46108 7519 12583 10919 27615 8331 73065 19844 73903 41540 20447 45590 25044 19602 15660 6380 15122 34657 27136 33291 7986 24176 72666 22339 31124 24450 13565 25640 39360 23758 11682 27894 58006 20237 29208 35989 11030 61142 6308 34654 10102 9802 7331 20689 43748 20703 19485 adipic acid 1431 6723 1609 945 2148 2047 2764 1281 175487 3524 660 1713 2321 736 1391 1833 1127 839 1232 2113 724 1485 984 797 2073 1634 1141 903 1276 974 1492 1868 1633 1227 858 1121 1142 1598 10464 1960 909 1993 6647 1838 1315 5988 1877 2358 4679 937 2329 918 1124 1537 2628 1616 1460 1768 1425 1312 2140 1192 650 2059 1193 1540 749 951 1235 913 2452 4653 465 865 1495 850 1152 466 1404 1858 1276 857 728 2229 1070 7248 1006 1557 763 1009 721 835 adenosine 158 276 43 175 44 111 144 58 268 205 36 158 108 36 173 288 60 241 298 186 141 105 295 94 127 281 282 98 331 111 239 155 195 172 101 214 111 110 49 195 144 140 290 69 89 43 92 128 240 189 198 167 151 159 114 42 290 102 1124 345 186 317 333 502 241 307 41 171 135 158 167 335 204 433 289 323 35 126 159 156 309 252 230 243 275 104 178 282 203 78 133 216 adenine 387 847 535 557 347 312 794 148 829 425 549 429 378 250 144 729 629 991 752 416 343 458 426 268 215 730 313 560 543 567 784 260 329 295 530 437 244 333 269 463 597 392 814 333 605 236 219 248 330 379 343 444 990 408 521 360 856 1409 434 405 998 1083 932 1211 299 544 777 245 624 486 714 1147 668 902 619 688 650 223 553 797 323 630 534 455 550 276 464 485 537 645 573 1057 aconitic acid 6480 7027 3759 6972 4838 7358 8353 8881 15475 5933 8165 5810 4792 4573 5003 6910 10573 6764 7040 4598 4430 7713 3219 8951 3189 12115 5653 7041 12733 6874 7619 3295 3535 5892 6601 6575 4497 3932 1392 9159 11273 6898 10917 5472 3600 3750 2397 3813 3357 5471 3896 6442 11387 5846 6054 6471 7285 7483 7131 4894 6081 5460 8625 6452 3201 6151 5394 3830 3685 4669 9351 9577 4434 4648 5451 4828 4420 2653 7239 6506 6159 7087 4338 4611 8265 3347 4455 5469 2605 5490 4444 5584 acetophenone NIST 699 371 278 276 713 229 407 1173 67 381 343 276 756 329 565 109 340 657 114 842 38 166 188 217 608 186 396 346 124 152 194 459 1296 112 208 454 166 720 624 585 121 519 178 241 218 605 746 180 1933 123 468 80 80 386 261 287 59 821 474 336 311 281 76 112 220 193 55 194 583 187 330 172 387 95 136 796 354 104 80 372 213 301 45 355 409 1135 678 269 106 175 263 240 7-methylguanine NIST 767 2517 1248 2266 533 1183 1682 127 3357 868 656 747 440 697 235 1915 1509 2944 1534 942 1300 1424 1469 1010 1031 2740 902 844 2531 782 2952 508 660 1190 1085 1127 560 685 684 1283 1388 1281 2536 383 2478 219 668 845 479 644 1040 1138 1944 582 947 1517 2621 2235 1271 1287 2195 3365 3702 1288 1163 1107 1384 1183 1362 984 1707 2917 1248 2997 1827 1361 1047 861 1677 1985 1270 2047 1466 1565 1813 740 806 983 1275 1438 1138 2911 6-deoxyglucitol 17003 17657 22134 19051 11621 13913 15101 8745 11040 8256 27123 27874 6689 11530 11341 12735 15162 15785 18315 13468 12294 19607 12816 12071 9658 28443 11407 10361 14681 11146 21992 12411 8686 18068 19005 10471 8622 9088 10509 12583 22209 17434 20161 23768 17110 19975 4312 13905 7673 9560 8765 9657 14932 13009 21594 26035 15245 21745 11928 11338 15021 14414 24259 8434 12273 12418 16317 10853 11871 10520 20975 14549 12072 12850 17159 14512 19213 7321 17859 19703 11393 22288 10737 16123 13518 16610 10797 14723 13023 17093 12734 16481 5'-deoxy-5'-methylthioadenosine 2970 235 281 109 153 240 185 37 544 221 204 109 176 146 141 291 146 272 361 86 251 149 171 162 329 210 156 210 264 112 259 145 192 193 232 102 186 155 122 164 315 201 246 95 236 401 129 89 165 125 114 250 404 95 142 204 464 170 219 286 141 347 418 379 230 111 170 307 158 202 267 222 225 353 281 178 158 111 328 163 320 290 279 222 295 99 182 154 241 223 182 232 5-hydroxymethyl-2-furoic acid NIST 8217 392 4823 16671 1011 7626 2632 909 93 126 14711 4246 1126 544 1780 1121 9482 371 1296 6719 574 3779 437 4786 257 491 477 1225 378 1307 1163 2840 1387 21083 20772 101 1446 552 1046 347 4909 1042 2357 126587 380 2454 790 999 4324 379 10166 13390 388 759 10945 387 6299 27973 188 772 3335 563 11623 1487 2103 398 1848 1650 1005 450 4070 303 439 81 5561 930 1521 163 1337 24318 382 860 281 8838 403 28693 2764 1927 707 7486 911 868 5-hydroxy-3-indoleacetic acid 2035 3457 2239 3153 2085 3268 1838 2089 2754 1161 8906 2770 1783 1769 2216 1485 976 2134 2542 1788 1209 6174 1458 1411 1336 2249 1052 1088 1677 1531 2882 1225 911 4180 1710 803 623 3794 788 1563 20618 1577 2536 1547 2316 2096 895 1303 785 2016 1022 960 1976 1130 801 1960 969 1065 1840 1198 2179 1840 3890 2401 1237 3836 1787 1060 9883 993 1365 3973 1493 3256 2731 2950 860 734 1494 2002 2080 3264 1268 1157 1917 916 965 1229 1978 2602 1929 1786 4-pyridoxic acid 385 598 163 211 191 503 142 238 332 180 859 548 4779 718 239 158 162 196 337 144 170 120 158 87 368 154 171 124 100 179 192 196 222 123 188 463 50 27 333 180 278 1214 113 1220 545 126 817 753 384 170 98 118 214 148 184 199 120 108 146 132 1196 102 118 229 148 48 206 103 305 116 234 187 155 212 248 403 102 86 239 405 8496 296 123 239 137 63 76 416 285 171 167 138 4-methylcatechol 156 1090 347 540 394 833 343 300 15 44 174 467 681 679 907 23 179 47 239 110 554 62 44 43 38 105 59 86 108 96 12 126 289 30 242 108 129 88 859 527 54 135 109 1547 923 71 236 115 301 194 117 33 56 171 149 28 25 43 408 55 176 70 14 15 186 76 112 187 86 344 690 1528 29 31 69 71 215 47 85 208 46 26 165 44 47 41 40 159 97 130 60 20 4-hydroxyphenylacetic acid 14119 7259 10895 12547 4625 22080 7896 4409 3194 4708 43378 8841 3120 8509 5760 93104 7600 8030 6386 5661 34181 9549 5401 2102 2735 19581 8727 5623 7260 5888 6255 7280 20264 12970 5766 4467 14078 2665 4484 3574 10407 4982 8759 6225 4581 3788 2462 2688 2560 6423 2493 22866 5788 5599 3673 31431 6083 6437 10246 8016 6244 6604 9210 8072 10011 24877 5370 10312 5217 8921 7284 6948 9679 13890 9932 8599 22913 6608 3503 12317 24039 27472 30436 5841 4615 2768 6151 3741 6877 25070 9516 24529 4-hydroxymandelic acid + homovanillic 1327 1549 2363 1785 1328 3839 2121 1222 2123 1128 3638 2892 967 1057 2536 3570 1957 3088 3205 1417 1767 2093 965 1125 789 3507 1548 11451 2286 12531 3789 1484 1902 1141 1298 1198 1231 1530 1410 1347 3320 1752 3638 2116 2181 743 914 1534 1144 5050 1116 1757 3847 1922 1083 3398 1873 2108 788 2425 2211 4215 2783 3099 1737 2285 1830 2204 3143 10373 2263 3571 1916 2720 4222 3316 2345 1179 1382 2707 2802 2483 3296 1610 2493 1458 1298 1961 4979 2432 1436 3792 4-hydroxyhippuric acid NIST 3470 4512 9293 5141 1777 14668 6512 5698 3493 808 4681 5328 2256 7197 3070 2403 5097 14893 7685 3619 2731 2141 2919 1579 1325 6189 2731 15306 5156 15501 14064 1685 2501 4138 2616 4069 3154 1779 1879 1304 14366 22691 8141 3362 4849 5542 12884 2780 7751 3013 3491 2034 4198 2950 6912 4565 1713 3474 4266 4627 2699 6482 8302 3208 11123 4303 4230 3940 39183 2686 5960 11262 2768 19269 19726 21362 5262 1702 5112 5218 21643 5064 7772 4912 4487 5012 1770 1564 4069 9779 1838 3389 4-hydroxybenzoate 753 1007 1267 363 948 3753 519 1989 1340 535 988 2550 3061 1110 1397 173 2254 1556 1151 465 487 319 803 427 472 189 615 1695 754 1558 410 758 828 681 601 106 870 1564 190 290 518 1020 553 1019 1341 1870 831 595 888 984 646 355 2448 572 990 727 295 579 1305 1507 643 1066 636 118 1023 1169 907 731 3676 1760 517 693 806 831 961 1129 1073 302 46 529 1222 572 918 409 759 581 294 676 1002 771 444 1284 4-aminobutyric acid 123 47 96 75 98 91 34 78 104 84 88 182 127 51 185 67 32 61 125 27 45 49 67 15 71 50 30 31 52 58 48 70 163 70 72 46 65 67 62 43 72 70 114 144 47 102 70 51 169 48 93 47 49 44 63 71 69 37 39 51 39 52 83 76 89 58 57 81 51 60 103 47 75 89 57 65 54 43 82 103 22 48 53 75 153 92 21 76 116 51 31 41 3,4-dihydroxyphenylacetic acid 699 876 1367 1430 1744 1155 630 1006 779 456 1444 1689 792 917 4269 1102 240 3231 1569 793 677 1179 489 406 297 1206 682 414 1437 737 1326 283 379 1326 712 548 564 1343 982 1321 2871 902 2048 909 3140 1006 766 666 1478 1341 1334 636 2304 804 579 419 816 782 818 478 1159 727 1394 1676 1104 773 2607 940 1019 121 2979 1478 822 1397 1744 603 269 734 668 887 553 331 547 421 943 742 728 747 1909 495 1295 1725 3,4-dihydroxyhydrocinnamic acid NIST 732 160 969 502 1175 1008 332 1068 1237 127 1174 546 3552 544 1491 229 494 1087 1197 633 1643 446 634 269 74 326 887 734 2245 1045 7760 356 561 1877 3288 2818 1328 384 821 334 334 836 2720 5105 815 3578 763 2079 14358 2418 12681 242 1575 766 245 8470 667 937 1502 360 1181 1852 1917 3932 3540 1922 8372 779 1106 2002 4501 1190 2131 2148 4403 311 292 555 3648 1393 1016 668 3145 919 1088 511 309 253 597 2945 2497 298 3,4-dihydroxycinnamic acid 380 148 402 132 271 90 272 913 402 128 368 100 130 59 1089 60 493 50 101 141 884 271 43 142 74 569 186 143 82 232 357 342 158 137 930 41 143 263 82 118 150 147 302 672 103 240 338 196 694 114 503 131 79 111 114 187 252 106 116 18 184 93 154 210 176 28 252 117 105 108 161 113 88 101 386 39 551 33 205 737 101 124 59 93 97 99 114 254 26 177 145 302 3-ureidopropionate 477 145 177 117 189 324 145 125 477 179 278 138 100 46 364 220 119 217 78 141 300 267 138 466 111 478 263 214 240 180 111 151 315 288 375 197 101 192 43 175 202 228 163 225 202 102 151 174 132 152 86 197 194 204 194 376 175 454 149 295 246 175 147 336 259 137 628 324 101 285 90 319 253 197 207 221 129 148 339 327 145 247 184 246 389 120 147 188 177 346 443 115 3-hydroxypropionic acid 1039 9487 1173 579 1331 576 809 964 995 954 543 852 1032 648 1070 1472 1093 6896 925 2406 394 876 698 1055 1177 887 1201 3313 941 3344 895 1423 2148 1547 1079 939 2427 1175 1776 1410 331 780 556 705 691 783 1074 793 2754 797 1927 2138 1553 2095 1942 3396 2021 1294 1189 2777 883 2712 1537 1420 1114 604 1335 2297 1859 2523 4519 3309 2485 5500 1877 1419 4315 368 454 1485 1751 1126 1628 1545 1366 799 770 1782 600 1817 797 692 3-hydroxyphenylacetic acid 255 190 2619 1928 5188 1602 1839 3350 208 187 2651 1026 2102 137 3437 1912 219 1651 3211 183 274 1773 702 405 367 633 227 1071 512 1227 173 9030 855 182 3042 132 780 725 198 1761 1599 1012 272 3552 3257 756 775 1465 673 2354 112 1830 857 134 1134 353 298 780 137 533 4859 1257 321 425 223 3898 3671 768 4876 829 2685 2271 181 1143 971 3476 1322 1772 195 958 2989 210 845 223 288 277 846 1030 1961 1505 309 432 3-hydroxy-3-methylglutaric acid 486 969 1230 832 372 223 1093 1116 2074 455 627 787 300 752 719 861 686 682 843 959 502 721 332 860 395 1595 571 513 611 577 601 525 190 613 696 590 374 562 343 531 602 532 762 467 485 1246 229 347 372 491 213 523 752 732 574 735 680 741 568 669 1384 742 601 940 792 89 618 6494 83 459 649 1049 282 795 864 654 422 309 698 867 784 1323 273 753 405 557 593 874 542 310 526 966 3-hydroxy-3-(4'-hydroxy-3'-methoxyphenyl)propionic acid NIST 718 51 657 227 391 15690 475 491 19 78 7123 99 589 155 876 343 311 663 5657 202 1109 68 453 274 82 309 365 3887 158 4297 14667 274 91 517 1483 650 314 170 517 184 394 4465 887 1732 203 2137 3148 686 3853 687 2352 748 578 867 191 3198 293 555 42 543 219 3739 802 111 2337 541 6106 184 7821 876 1896 20419 1785 17691 8508 6867 590 578 2410 918 824 1668 64 1407 1103 1170 173 333 96 579 349 238 3-aminoisobutyric acid 1305 5528 19840 2889 1692 525 2810 997 35274 3666 1652 1651 1118 1519 1039 29930 3669 51448 68045 2692 16930 7964 137851 41991 2632 92386 8786 864 16777 974 924 1770 2883 4279 5511 63461 2469 1319 721 4231 2806 558 6343 793 2892 418 387 2528 805 1710 2692 51145 8474 8281 47767 1394 1341 15286 2129 43108 4625 142314 5517 4265 1595 77201 2275 63518 49962 4861 45512 74882 2053 63221 4710 101502 11101 3549 148906 1179 4289 12854 4143 7919 2487 668 20568 3821 8788 39463 5558 20539 3-(3-hydroxyphenyl)propionic acid 1903 402 2881 165 864 3878 1752 3024 61 104 514 1471 1659 377 1544 509 253 966 432 144 97 4412 457 71 146 164 152 1259 102 1389 39 281 566 172 489 396 3015 267 306 253 100 511 801 1905 835 667 812 3113 1875 1414 188 95 118 136 2605 161 191 646 267 478 70 262 37 55 633 77 230 861 1793 69 922 397 556 261 358 1254 1102 67 170 237 505 74 254 152 158 1114 272 104 645 679 271 223 3-(3-hydroxyphenyl)-3-hydroxypropionic acid NIST 18967 19612 39434 1632 3449 89446 30584 15479 43 53 7394 9902 5271 6291 6783 14348 531 11775 34408 4731 835 954 10203 204 404 12469 222 34133 4208 36389 9028 1902 1275 5977 9401 12879 17408 330 3109 4536 12160 6658 12281 10545 12288 33297 5141 19627 3452 30226 221 1720 828 2525 30054 61 2170 10036 4432 27780 521 14318 37 2165 14850 463 11015 4642 37393 339 8167 27872 8022 40950 16502 46111 25975 696 6383 4879 15692 62 5406 8931 1429 6009 4626 881 7974 34141 3080 41 2,8-dihydroxyquinoline 434 538 258 695 232 573 579 336 758 350 887 829 257 354 408 510 132 392 595 204 539 621 225 776 152 576 391 62 542 204 625 55 118 369 316 374 155 237 260 410 508 518 1244 325 721 616 452 354 206 361 138 383 705 272 112 1409 958 667 406 301 628 419 1157 758 474 483 609 286 386 177 429 633 469 503 675 400 389 278 297 471 357 83 292 497 642 591 200 333 400 487 414 821 2,3-dihydroxybutanoic acid NIST 2160 8770 5897 1649 2457 3965 6502 1428 7347 2278 2846 4484 1634 12799 2665 2382 2354 6821 9068 2660 1726 1949 677 1138 1118 5156 2819 1982 4768 2099 2779 1792 1213 1596 1290 2981 1960 1657 4946 4732 2200 2561 3640 2507 3788 808 1668 3084 1755 3290 2186 2309 4850 2030 1405 3565 2239 4413 1370 1737 2244 7586 4251 6820 3837 4593 2694 2451 2648 1826 5820 2455 2193 6151 9644 2947 1526 1161 1771 1836 2818 3491 3090 2570 1261 2704 2760 2284 3995 2761 1892 3827 2-isopropylmalic acid 373 57 74 75 623 172 102 1795 24 64 101 390 173 30 584 208 164 346 38 102 114 52 34 39 33 108 138 142 31 148 155 105 102 394 92 50 114 2627 806 238 1240 83 104 118 105 197 112 48 157 7 46 291 131 109 79 255 108 218 57 119 125 34 204 50 114 119 24 140 274 74 100 40 49 9 100 42 48 51 96 45 79 401 52 48 103 212 84 224 42 72 92 66 2-hydroxyvaleric acid 510 2775 1967 978 4064 3786 2346 3113 7176 2983 951 2991 1796 1887 2367 2783 13779 3742 7394 613 2645 4494 9095 14769 7477 4248 852 6938 2023 7175 604 7776 12558 4341 4530 6522 12496 3485 1176 791 3243 1135 2946 8779 9122 1017 4205 7684 504 1997 1538 8778 13426 1660 19254 1250 2200 4186 9726 10016 346 8581 3284 2177 736 7532 1532 4972 5471 17194 6748 5874 6222 5135 5596 6217 9379 502 8587 2239 14862 5228 15855 1159 2221 1581 1031 1192 1937 4196 1561 1992 2-hydroxyhippuric acid 10195 433 219141 23502 37619 4446 399 904 560 481 14653 618 2601 482 891 306 235 560 288 1090 117519 593 308 402 1060 156 251 340 374 374 590 182 745 154 140186 233 788 725 486 509 1318 311 367 1519 240 30735 233 342 289 284 430 768 814 427 220 555 9325 265 283 211 430 1013 1105 1004 3018 196 4092 287 289 182 1454 139 203 457 620 312 199 196 323 464 1081 32424 210 375 1010 896 184 174 182 397 306 66276 2-hydroxyglutaric acid 602 2175 857 952 806 1267 1499 631 2011 858 1095 1199 727 933 1061 1015 1450 791 1268 1181 763 2031 636 1704 988 2190 822 1600 2289 1602 2247 1002 729 955 443 1580 1311 757 530 225 806 1222 1222 650 2140 1108 282 2828 363 1246 771 708 1281 1276 1416 4028 1867 1716 943 1380 1191 829 1847 3266 647 1762 1547 815 1514 2420 1673 4489 936 1796 1318 940 1254 1124 1204 863 979 2729 2002 1287 1541 762 1185 1679 547 1127 905 1173 2-hydroxybutanoic acid 593 496 843 1425 1615 247 644 2380 1852 3014 1298 3428 1488 730 1777 155 548 122 517 1560 308 838 79 572 323 366 3218 481 2206 493 185 991 502 221 333 527 106 317 328 356 3260 2537 1430 1358 2222 2271 481 1640 434 523 689 1550 1450 2239 968 786 1141 1306 435 457 394 3217 1905 360 306 955 292 605 660 402 331 427 470 343 348 1238 457 180 711 893 2470 371 399 368 424 1588 242 310 1394 952 334 3939 2-hydroxy-2-methylbutanoic acid 505 262 125 136 1082 390 99 578 540 237 242 153 632 447 593 50 751 146 274 45 198 432 148 1661 718 42 365 450 58 598 53 816 834 419 406 352 493 219 283 459 251 287 298 660 480 223 814 770 483 69 198 445 987 130 756 141 239 352 601 520 209 109 222 176 264 317 251 452 407 873 693 134 894 161 122 80 623 63 195 229 913 936 906 167 235 139 60 110 188 123 150 194 2-deoxytetronic acid 8146 9305 8164 7640 3567 6984 9473 3513 11491 4974 8381 6229 3777 5262 3101 6732 5962 6064 7420 6221 3904 5277 2823 6139 4164 6118 4628 3643 5398 4027 5477 4838 2707 5125 5055 842 3996 2928 5024 6561 6015 5411 28645 6145 5260 4092 2701 4747 2631 4144 4951 6731 6581 4896 6079 7088 6335 9160 5783 4890 4884 8873 8141 9324 5812 4187 5720 3350 5495 6212 7665 10207 4804 5633 8431 6146 8260 1760 4513 8035 4906 7236 5050 10609 4130 6577 4111 5790 3514 6907 3244 5981 2-deoxyerythritol 7004 43068 76311 50494 5843 11354 12745 6702 4121 5007 63050 17434 4309 6172 38140 14526 87123 28125 9638 20616 70436 53977 74426 3758 7306 12364 10074 14155 7744 63922 13417 124434 9122 7324 8318 68358 6570 11121 75123 11850 17718 52737 8016 34359 15287 5715 23886 6886 2597 6700 13518 12353 9347 9477 6122 8908 5378 11625 52488 24565 38501 7547 11947 11156 105244 8450 63634 8080 13102 19218 12587 9929 87677 5811 6959 11666 80560 45651 74165 12070 16214 62350 21696 84596 93976 7662 7614 75560 12708 15635 14383 6006 1,5-anhydroglucitol 11208 16356 13917 12106 24352 10556 13886 95284 527 890 21218 31419 2215 6900 5691 7739 12257 4097 10169 7989 3875 3809 2955 18871 7056 15163 12231 3169 3544 1551 2759 71249 2856 2607 12850 2175 9268 6892 9360 14025 31665 14589 16716 19606 5132 16981 3744 13709 14738 3063 3877 10415 1956 9277 2318 959 7381 23675 1929 2604 9031 2270 3637 16931 5525 26300 3925 19775 1216 6835 3771 4265 15908 2749 3559 311 14160 8344 4517 10992 4069 1265 4447 20482 21050 19982 4662 636 1492 9541 3369 13135 1,2-dihydroxycylohexane NIST 3343 1723 2516 3077 3023 1703 1342 1485 3312 1487 1427 2332 2177 1803 2712 1643 1170 4172 2191 3629 2830 3228 1489 2124 2102 1714 3294 2197 1325 3428 2923 2771 2613 2115 2067 2091 1792 1633 1717 1653 1765 2548 1757 1491 1605 1517 2339 1893 2432 4603 2166 685 1502 1319 1848 1009 3632 3370 4593 2380 4486 2050 2929 5725 7952 1554 6058 3312 4787 3630 3195 3197 2499 4216 2661 7873 4036 3919 3152 3632 2310 4788 1338 2335 4237 2730 2730 7351 8270 1744 4817 5358 1,2-cyclohexanedione 2389 1235 1617 1424 1096 2132 1078 1175 936 227 411 261 1488 1066 1516 526 2138 332 2695 1172 1874 277 1487 1419 1477 835 1770 1128 1944 1378 573 1361 1234 1589 2805 1651 259 924 1317 1196 1769 2144 612 210 1941 1858 1145 1742 1449 1935 1457 1824 473 1541 1118 1635 513 323 2609 1550 323 1833 498 800 1730 1595 4014 163 1252 1119 292 1494 1728 2053 2222 1647 2372 1024 2044 364 1693 1050 1399 1804 1885 290 737 1354 1994 2285 1222 456 1,2-anhydro-myo-inositol NIST 1487 1601 1171 1796 965 2080 1701 687 1829 694 2472 1419 870 13291 841 1381 1460 2086 2154 833 1318 1829 1169 1631 805 1769 916 1181 2216 1305 2059 1006 943 1533 970 1095 720 543 1558 1490 1671 1483 2622 568 1896 1879 746 895 710 1136 698 937 2371 937 864 1078 4862 3563 1702 971 1694 1482 2307 3177 1521 1383 1521 1128 2728 1228 1303 1723 1174 1749 2228 1376 857 633 1231 1399 1194 2280 1100 1472 1577 1025 657 1016 1126 884 1063 2473 1-monopalmitin 262 110 111 222 98 1721 204 199 174 144 101 55 200 580 286 516 452 173 169 79 147 108 150 143 48 211 808 116 72 100 71 82 174 93 236 44 95 144 63 172 146 188 80 138 113 176 136 111 1602 96 135 79 137 705 432 1020 98 750 668 689 77 51 182 267 127 669 79 70 89 120 461 70 606 172 78 42 85 75 180 77 90 830 127 570 1096 54 141 44 174 91 130 1459 1-methyladenosine 153 640 258 296 257 486 659 83 506 165 362 376 300 597 163 893 277 384 540 110 1499 277 160 116 211 387 472 518 278 521 255 124 265 244 269 160 131 114 160 282 348 318 459 194 284 436 187 156 128 258 127 420 523 501 203 37 233 240 209 305 350 338 393 529 288 619 426 377 478 140 235 363 260 445 522 314 393 249 432 400 669 1471 143 530 453 100 99 113 256 320 245 588 1-kestose 111 75 409 137 276 81 197 65 14 50 210 71 111 76 273 82 103 42 108 15 58 345 199 24 179 348 85 108 94 109 53 692 160 143 51 48 43 66 60 162 252 54 257 453 40 102 146 51 446 36 42 99 1033 224 322 180 59 292 250 123 125 216 656 152 116 187 73 57 28 124 82 92 87 81 519 80 70 69 152 92 133 4324 149 90 162 113 208 93 179 29 73 329 2,5-dihydroxypyrazine NIST 73 97 59 90 109 47 89 70 278 56 42 74 149 33 160 113 82 193 102 152 88 43 86 90 56 43 39 57 85 131 94 109 110 71 102 35 60 72 49 70 77 60 115 23 98 130 107 42 194 100 30 19 37 51 101 392 177 80 162 44 137 73 156 615 89 91 148 51 125 100 131 116 55 340 136 284 113 103 57 110 67 157 45 106 81 96 82 256 217 55 164 163 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ret.index quant mz BB id mass spec KEGG PubChem InChI Key xylulose NIST 553450 173 31632 85:1861.0 86:702.0 87:1148.0 88:324.0 89:10095.0 90:1041.0 91:452.0 94:60.0 95:96.0 96:155.0 97:114.0 98:195.0 99:528.0 100:1225.0 101:2618.0 102:774.0 103:9082.0 104:930.0 106:381.0 108:16.0 109:127.0 110:14.0 111:327.0 112:10.0 113:567.0 114:3170.0 115:1092.0 116:1102.0 117:15978.0 118:1867.0 119:1700.0 120:3.0 125:55.0 126:826.0 128:264.0 129:1798.0 130:91.0 131:1527.0 132:491.0 133:5046.0 134:701.0 135:702.0 136:6.0 138:23.0 139:35.0 140:117.0 141:192.0 142:1927.0 143:502.0 144:243.0 145:139.0 147:24713.0 148:5028.0 149:2526.0 150:315.0 151:220.0 152:65.0 153:26.0 154:550.0 155:126.0 156:229.0 157:190.0 158:134.0 159:489.0 163:1175.0 164:44.0 165:68.0 166:65.0 167:36.0 168:213.0 169:140.0 170:31.0 171:1546.0 172:1120.0 173:8785.0 174:1555.0 175:664.0 176:105.0 177:250.0 178:554.0 179:28.0 180:36.0 181:14.0 183:52.0 184:333.0 185:51.0 186:216.0 187:29.0 188:320.0 189:626.0 190:179.0 191:151.0 192:102.0 193:67.0 194:3.0 196:14.0 198:154.0 199:323.0 200:305.0 201:773.0 202:842.0 203:501.0 204:973.0 205:9917.0 206:2401.0 207:662.0 208:84.0 210:108.0 211:29.0 212:18.0 214:161.0 216:100.0 218:34.0 220:4.0 221:172.0 222:37.0 226:43.0 228:1.0 229:573.0 230:121.0 231:97.0 232:499.0 233:91.0 235:27.0 236:10.0 240:52.0 241:22.0 242:171.0 244:64.0 246:28.0 248:11.0 255:29.0 256:9.0 257:221.0 258:12.0 259:66.0 260:85.0 261:68.0 262:334.0 263:3974.0 264:1269.0 265:391.0 266:19.0 269:40.0 270:19.0 271:7.0 274:9.0 280:44.0 281:11.0 282:48.0 285:7.0 286:20.0 287:19.0 288:212.0 289:27.0 290:6.0 296:8.0 299:16.0 300:38.0 301:44.0 302:122.0 305:16.0 311:18.0 317:43.0 318:72.0 325:6.0 329:4.0 332:1.0 333:198.0 334:153.0 335:141.0 336:141.0 338:1.0 343:10.0 345:15.0 348:2.0 351:57.0 356:19.0 358:19.0 360:171.0 361:16.0 364:291.0 365:143.0 366:142.0 367:13.0 368:1.0 373:12.0 374:13.0 375:137.0 377:47.0 378:3.0 380:8.0 387:36.0 390:6.0 392:8.0 395:5.0 396:4.0 397:13.0 402:6.0 411:4.0 413:6.0 418:4.0 421:16.0 425:2.0 429:12.0 431:12.0 432:6.0 436:31.0 441:7.0 444:20.0 452:45.0 453:79.0 454:20.0 467:33.0 468:1.0 477:3.0 483:5.0 484:29.0 489:2.0 490:24.0 495:4.0 500:2.0 C00312 439205 LQXVFWRQNMEDEE-PYHARJCCSA-N xylose 543267 103 169 86:77.0 87:118.0 89:838.0 90:80.0 91:46.0 94:19.0 96:63.0 98:48.0 99:37.0 100:186.0 101:192.0 102:469.0 103:7719.0 104:659.0 105:379.0 106:26.0 112:23.0 114:254.0 115:75.0 117:652.0 118:60.0 119:80.0 120:23.0 121:17.0 124:30.0 127:70.0 128:49.0 129:515.0 130:102.0 131:344.0 133:894.0 134:104.0 135:66.0 137:49.0 142:48.0 143:43.0 144:51.0 145:65.0 147:2699.0 148:283.0 149:250.0 151:31.0 155:21.0 158:31.0 160:567.0 161:97.0 163:88.0 165:32.0 167:13.0 168:66.0 169:21.0 170:22.0 172:28.0 174:40.0 175:84.0 177:32.0 186:30.0 189:592.0 190:92.0 191:136.0 192:37.0 204:193.0 205:153.0 206:45.0 216:30.0 217:2261.0 218:416.0 219:145.0 221:41.0 232:19.0 233:86.0 234:53.0 259:39.0 262:45.0 263:19.0 277:127.0 278:31.0 280:13.0 306:12.0 307:531.0 308:161.0 309:44.0 319:27.0 320:22.0 322:17.0 323:30.0 333:14.0 339:12.0 343:39.0 345:16.0 360:15.0 367:17.0 368:19.0 378:21.0 383:16.0 387:17.0 389:16.0 396:18.0 411:17.0 430:14.0 432:13.0 477:18.0 487:15.0 488:20.0 490:30.0 497:21.0 C00181 135191 SRBFZHDQGSBBOR-IOVATXLUSA-N xylonic acid 589278 333 3470 85:12.0 86:132.0 87:283.0 88:40.0 89:385.0 90:10.0 91:255.0 96:912.0 97:35.0 98:139.0 100:294.0 101:56.0 102:461.0 103:5264.0 104:405.0 105:101.0 107:132.0 108:89.0 113:617.0 114:30.0 116:195.0 117:279.0 118:58.0 120:212.0 123:262.0 124:390.0 126:43.0 127:52.0 128:2.0 129:1391.0 130:484.0 131:451.0 133:860.0 134:67.0 141:97.0 142:150.0 143:807.0 144:742.0 145:116.0 146:875.0 147:4046.0 148:465.0 149:600.0 151:35.0 153:45.0 157:657.0 158:7.0 160:24.0 166:63.0 169:30.0 170:71.0 171:138.0 187:39.0 189:263.0 190:21.0 191:244.0 193:3654.0 194:253.0 197:180.0 198:1283.0 199:167.0 204:57.0 205:41.0 216:3.0 217:3788.0 218:771.0 219:366.0 220:70.0 221:226.0 228:4.0 229:29.0 231:71.0 232:5.0 241:1293.0 242:167.0 243:31.0 245:373.0 266:199.0 267:101.0 268:27.0 277:149.0 278:9.0 280:3.0 292:1508.0 293:365.0 294:191.0 295:197.0 305:81.0 306:37.0 307:458.0 308:150.0 309:40.0 310:135.0 319:138.0 320:21.0 321:15.0 333:1114.0 334:337.0 335:147.0 363:3.0 366:2.0 373:1.0 377:4.0 378:9.0 389:1.0 393:26.0 407:1.0 418:3.0 421:6.0 446:3.0 469:2.0 497:1.0 499:4.0 C00502 6602431 QXKAIJAYHKCRRA-FLRLBIABSA-N xylitol 567437 217 5857 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0 C00379 6912 HEBKCHPVOIAQTA-NGQZWQHPSA-N xanthosine 926133 325 104466 85:67.0 86:155.0 87:150.0 88:146.0 89:671.0 93:64.0 95:58.0 97:44.0 98:90.0 99:197.0 100:550.0 101:133.0 103:3879.0 105:225.0 110:78.0 111:54.0 112:11.0 113:368.0 115:260.0 116:324.0 117:679.0 119:186.0 122:27.0 123:48.0 125:93.0 127:190.0 129:1315.0 131:290.0 133:738.0 134:188.0 135:75.0 141:43.0 142:136.0 143:165.0 144:243.0 145:138.0 146:15.0 147:4210.0 148:264.0 149:485.0 153:108.0 154:74.0 155:91.0 157:331.0 158:221.0 160:31.0 163:49.0 164:64.0 166:59.0 169:572.0 170:148.0 171:112.0 172:81.0 173:121.0 174:134.0 177:42.0 181:26.0 187:44.0 189:221.0 191:191.0 192:31.0 196:49.0 198:13.0 207:229.0 210:34.0 213:24.0 215:91.0 217:1856.0 218:564.0 219:240.0 220:65.0 221:150.0 224:42.0 225:18.0 226:15.0 227:25.0 229:111.0 230:2064.0 231:485.0 232:181.0 233:61.0 234:53.0 237:121.0 238:108.0 241:23.0 242:31.0 243:706.0 244:233.0 245:1741.0 246:354.0 247:308.0 248:28.0 252:61.0 253:32.0 258:211.0 259:330.0 260:166.0 265:320.0 266:118.0 267:42.0 273:7.0 278:39.0 279:131.0 281:1306.0 282:301.0 283:204.0 284:38.0 289:36.0 294:88.0 295:318.0 297:805.0 298:306.0 299:51.0 303:53.0 304:35.0 306:17.0 309:100.0 321:135.0 322:61.0 323:53.0 324:110.0 325:3237.0 326:872.0 327:370.0 328:151.0 329:52.0 331:21.0 333:33.0 334:7.0 335:47.0 343:24.0 345:13.0 348:195.0 349:143.0 350:29.0 351:42.0 352:52.0 353:195.0 357:21.0 359:18.0 360:23.0 367:114.0 368:186.0 369:980.0 370:443.0 371:256.0 372:45.0 373:56.0 378:45.0 381:30.0 382:18.0 387:38.0 392:29.0 395:147.0 397:8.0 398:45.0 399:30.0 401:14.0 406:21.0 407:19.0 410:98.0 411:204.0 412:136.0 416:24.0 423:61.0 424:25.0 426:81.0 427:40.0 428:33.0 429:58.0 438:10.0 444:19.0 452:28.0 453:34.0 464:33.0 465:53.0 469:25.0 471:16.0 472:22.0 482:40.0 483:84.0 484:56.0 485:49.0 486:26.0 492:10.0 496:40.0 497:44.0 499:34.0 C01762 64959 UBORTCNDUKBEOP-UUOKFMHZSA-N xanthine 701688 353 1669 85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 261:54.0 262:56.0 263:1232.0 264:341.0 265:5889.0 266:1421.0 267:607.0 268:486.0 269:755.0 270:251.0 271:181.0 272:93.0 273:51.0 274:67.0 275:14.0 276:24.0 277:437.0 278:4264.0 279:13335.0 280:4864.0 281:3735.0 282:997.0 283:538.0 284:211.0 285:94.0 286:59.0 287:83.0 288:27.0 289:9.0 290:7.0 291:44.0 292:36.0 293:652.0 294:16947.0 295:7531.0 296:3125.0 297:797.0 298:263.0 299:77.0 300:79.0 302:54.0 304:6.0 308:30.0 309:152.0 310:369.0 311:818.0 312:371.0 313:142.0 314:55.0 316:18.0 317:35.0 319:21.0 320:37.0 321:12.0 322:49.0 323:114.0 324:148.0 325:192.0 326:1336.0 327:810.0 328:304.0 329:95.0 330:58.0 332:23.0 334:35.0 335:26.0 336:37.0 337:1290.0 338:593.0 339:377.0 340:221.0 341:145.0 342:29.0 343:35.0 347:26.0 348:24.0 349:19.0 350:13.0 351:242.0 352:1176.0 353:49940.0 354:17591.0 355:8417.0 356:1768.0 357:564.0 358:92.0 359:65.0 360:46.0 361:93.0 362:121.0 363:132.0 364:132.0 366:36.0 367:1739.0 368:18993.0 369:6547.0 370:3076.0 371:677.0 372:202.0 373:42.0 374:31.0 377:12.0 378:2.0 385:7.0 388:43.0 390:48.0 391:36.0 393:14.0 398:1.0 403:4.0 404:9.0 406:32.0 409:21.0 422:6.0 424:5.0 425:35.0 437:29.0 438:5.0 439:16.0 455:12.0 457:3.0 459:12.0 471:6.0 476:11.0 487:21.0 493:16.0 496:21.0 500:29.0 C00385 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N vanillic acid 597845 297 16595 85:131.0 89:849.0 90:76.0 91:619.0 92:175.0 93:132.0 95:115.0 98:479.0 99:51.0 102:88.0 103:1501.0 104:166.0 105:538.0 106:42.0 107:324.0 109:223.0 110:100.0 111:1.0 112:7.0 113:5.0 117:953.0 119:173.0 120:75.0 121:296.0 122:117.0 123:121.0 125:7.0 126:1381.0 127:5.0 129:256.0 131:24.0 133:502.0 135:374.0 137:601.0 138:84.0 139:31.0 141:299.0 143:39.0 147:1397.0 148:616.0 149:333.0 150:109.0 151:178.0 153:51.0 157:393.0 159:55.0 161:23.0 163:118.0 164:99.0 165:764.0 172:28.0 175:19.0 178:125.0 179:507.0 180:160.0 181:191.0 182:27.0 189:251.0 190:19.0 191:85.0 193:835.0 194:171.0 195:105.0 196:1.0 198:47.0 203:4.0 204:225.0 205:306.0 206:70.0 211:11.0 217:1140.0 218:175.0 219:153.0 221:132.0 223:1802.0 224:361.0 225:237.0 231:91.0 232:24.0 237:12.0 238:11.0 239:20.0 243:7.0 246:22.0 247:45.0 253:1326.0 254:291.0 255:109.0 256:2.0 257:56.0 259:129.0 260:38.0 267:2555.0 268:464.0 269:133.0 271:5.0 272:28.0 275:9.0 277:42.0 278:24.0 282:1272.0 283:251.0 284:74.0 285:8.0 291:16.0 292:619.0 293:199.0 294:97.0 297:2354.0 298:554.0 299:247.0 300:1.0 301:24.0 305:145.0 306:35.0 307:132.0 311:4.0 312:1002.0 313:254.0 314:58.0 318:10.0 319:25.0 321:11.0 330:4.0 331:28.0 333:81.0 335:11.0 363:29.0 368:6.0 378:3.0 422:3.0 455:16.0 474:1.0 477:1.0 C06672 8468 WKOLLVMJNQIZCI-UHFFFAOYSA-N valine 313502 144 3 85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0 C00183 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N urocanic acid 699866 267 111728 85:313.0 87:525.0 90:48.0 92:857.0 93:650.0 94:562.0 95:402.0 96:119.0 97:238.0 98:447.0 106:164.0 108:254.0 109:139.0 110:97.0 111:112.0 113:178.0 119:213.0 120:676.0 121:825.0 122:133.0 123:123.0 124:368.0 125:41.0 127:62.0 129:459.0 131:896.0 133:526.0 134:199.0 135:1310.0 136:386.0 137:142.0 138:82.0 139:312.0 140:105.0 141:105.0 143:164.0 147:7340.0 148:1404.0 149:595.0 150:333.0 151:918.0 152:607.0 153:195.0 154:367.0 157:75.0 159:131.0 163:225.0 164:243.0 165:3846.0 166:988.0 167:398.0 168:157.0 169:18.0 170:90.0 171:55.0 177:112.0 179:178.0 180:3166.0 181:422.0 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264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0 C00078 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N trehalose 948197 191 111823 85:94.0 98:34.0 99:34.0 103:3530.0 104:205.0 109:159.0 111:125.0 113:165.0 116:172.0 117:768.0 118:42.0 119:60.0 120:25.0 129:2648.0 130:212.0 131:480.0 132:80.0 133:615.0 135:78.0 139:73.0 140:35.0 147:3851.0 148:529.0 149:300.0 150:65.0 151:32.0 154:24.0 155:298.0 157:181.0 169:1745.0 170:122.0 171:166.0 173:76.0 174:14.0 177:56.0 181:35.0 189:344.0 190:84.0 191:3330.0 192:394.0 193:183.0 199:37.0 202:16.0 205:62.0 206:30.0 207:87.0 216:17.0 217:1688.0 218:232.0 219:78.0 227:35.0 229:97.0 230:43.0 231:56.0 233:31.0 234:37.0 235:22.0 241:72.0 243:523.0 244:124.0 245:132.0 246:21.0 247:41.0 253:23.0 255:17.0 259:37.0 263:21.0 265:25.0 271:435.0 272:78.0 273:32.0 280:16.0 286:15.0 291:35.0 293:20.0 305:41.0 313:16.0 316:14.0 318:25.0 319:98.0 331:203.0 332:39.0 345:44.0 346:15.0 361:2966.0 362:928.0 363:379.0 364:46.0 415:12.0 421:14.0 434:13.0 444:13.0 454:16.0 463:21.0 464:24.0 thymine 420133 255 1692 85:666.0 86:403.0 87:19.0 88:154.0 89:59.0 93:39.0 95:146.0 96:167.0 97:1054.0 98:449.0 99:544.0 100:1474.0 101:116.0 102:23.0 105:17.0 106:562.0 107:491.0 108:82.0 109:39.0 110:831.0 111:563.0 112:311.0 113:8547.0 114:897.0 115:368.0 117:358.0 118:32.0 119:29.0 120:1384.0 121:49.0 123:97.0 124:39.0 125:126.0 126:53.0 127:157.0 129:12.0 130:638.0 131:1043.0 132:150.0 133:491.0 134:105.0 136:32.0 138:12.0 139:141.0 140:1749.0 141:240.0 142:107.0 143:162.0 144:100.0 147:5740.0 148:594.0 149:415.0 152:10.0 153:11.0 154:136.0 155:15.0 156:31.0 157:56.0 158:473.0 159:80.0 162:1.0 164:9.0 165:68.0 166:8.0 167:5.0 169:168.0 170:43.0 174:40.0 181:25.0 182:69.0 183:140.0 184:14.0 185:494.0 186:52.0 196:36.0 197:113.0 198:63.0 199:102.0 211:28.0 225:19.0 228:69.0 239:594.0 240:139.0 241:57.0 242:35.0 254:3.0 255:9015.0 256:2108.0 257:800.0 258:145.0 264:10.0 269:50.0 270:2470.0 271:527.0 272:190.0 274:6.0 275:15.0 287:8.0 297:2.0 301:14.0 303:21.0 312:7.0 328:24.0 332:12.0 335:6.0 338:35.0 341:11.0 349:7.0 363:15.0 368:1.0 391:11.0 396:8.0 410:14.0 413:7.0 434:6.0 442:16.0 452:7.0 455:8.0 458:10.0 465:43.0 467:21.0 494:23.0 495:14.0 499:2.0 C00178 1135 RWQNBRDOKXIBIV-UHFFFAOYSA-N threose 446119 205 100335 85:643.0 86:454.0 87:302.0 88:248.0 89:4684.0 90:361.0 91:277.0 93:140.0 98:393.0 99:226.0 100:1945.0 101:1833.0 102:1097.0 103:6663.0 104:811.0 105:689.0 106:16.0 108:1.0 110:401.0 111:62.0 112:385.0 113:389.0 114:781.0 115:987.0 116:985.0 117:18244.0 118:1771.0 119:1243.0 120:172.0 124:5.0 126:375.0 127:582.0 128:218.0 129:1460.0 130:2840.0 131:2415.0 132:512.0 133:4276.0 134:1315.0 135:158.0 136:96.0 138:12.0 140:181.0 142:182.0 143:749.0 144:226.0 145:221.0 146:427.0 147:27563.0 148:3906.0 149:2629.0 150:149.0 151:470.0 152:24.0 154:59.0 155:109.0 156:261.0 158:277.0 159:17.0 160:346.0 161:4929.0 162:601.0 163:976.0 164:105.0 165:124.0 167:25.0 168:120.0 169:150.0 170:27.0 171:286.0 172:413.0 173:223.0 174:45.0 177:449.0 178:9.0 181:4.0 182:5.0 184:573.0 185:87.0 186:317.0 187:31.0 188:329.0 189:608.0 190:171.0 194:10.0 197:4.0 198:28.0 200:404.0 201:231.0 202:129.0 203:127.0 204:424.0 205:11484.0 206:1949.0 207:932.0 208:140.0 212:42.0 214:150.0 215:74.0 216:338.0 217:310.0 218:146.0 219:91.0 220:1.0 222:74.0 224:35.0 226:26.0 228:354.0 229:98.0 230:133.0 231:117.0 232:146.0 233:424.0 234:176.0 240:308.0 241:59.0 242:57.0 243:309.0 244:150.0 245:65.0 246:23.0 249:43.0 259:302.0 260:123.0 261:82.0 262:283.0 263:21.0 265:11.0 274:12.0 275:3.0 284:12.0 285:12.0 288:50.0 290:72.0 291:65.0 292:102.0 293:3.0 295:11.0 296:74.0 298:23.0 306:47.0 312:43.0 313:2.0 319:37.0 320:131.0 321:33.0 327:5.0 329:11.0 330:56.0 331:12.0 332:2.0 341:19.0 346:6.0 348:6.0 350:11.0 364:11.0 365:31.0 372:3.0 373:5.0 374:210.0 375:16.0 385:2.0 386:8.0 398:17.0 399:616.0 400:198.0 401:68.0 402:10.0 405:8.0 434:2.0 436:10.0 442:19.0 456:4.0 457:2.0 474:2.0 483:5.0 494:1.0 C06463 441031 FMAORJIQYMIRHF-BCDHYOAOSA-N threonine 409568 218 26 85:1692.0 86:5629.0 87:4799.0 88:907.0 89:613.0 90:123.0 91:125.0 93:55.0 94:68.0 96:272.0 97:242.0 98:1238.0 99:967.0 100:21870.0 101:36969.0 102:6991.0 103:4765.0 104:575.0 105:736.0 106:101.0 111:100.0 112:872.0 113:501.0 114:4912.0 115:4479.0 116:1288.0 117:46070.0 118:5398.0 119:3251.0 120:305.0 121:156.0 126:135.0 128:12161.0 129:12490.0 130:8064.0 131:8458.0 132:8775.0 133:10819.0 134:1884.0 135:880.0 136:136.0 139:19.0 140:219.0 142:282.0 143:216.0 144:1122.0 145:290.0 146:1109.0 147:24341.0 148:4301.0 149:2911.0 150:372.0 151:180.0 154:41.0 155:28.0 156:285.0 157:199.0 158:1106.0 159:1939.0 160:1612.0 161:499.0 162:204.0 163:461.0 164:114.0 165:79.0 166:33.0 167:26.0 170:26.0 171:56.0 172:607.0 173:183.0 174:977.0 175:243.0 176:357.0 177:812.0 178:131.0 179:83.0 180:28.0 181:24.0 186:646.0 187:138.0 188:490.0 189:246.0 190:286.0 191:748.0 192:106.0 193:88.0 195:40.0 199:17.0 200:99.0 201:76.0 202:3553.0 203:4276.0 204:1434.0 205:609.0 206:184.0 210:19.0 213:28.0 214:22.0 216:254.0 217:153.0 218:25039.0 219:23895.0 220:5558.0 221:2134.0 222:393.0 223:162.0 226:30.0 230:534.0 231:169.0 232:206.0 236:18.0 241:20.0 245:34.0 246:24.0 248:164.0 249:47.0 262:14.0 276:84.0 277:33.0 290:40.0 291:5038.0 292:3624.0 293:1318.0 294:374.0 295:33.0 296:46.0 317:13.0 319:22.0 320:510.0 321:149.0 322:69.0 325:24.0 326:13.0 370:15.0 402:19.0 435:21.0 439:18.0 444:16.0 445:15.0 452:17.0 458:22.0 474:14.0 C00188 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 172 86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0 C01620 5460407 JPIJQSOTBSSVTP-STHAYSLISA-N threitol 467595 217 770 85:123.0 86:39.0 87:235.0 88:92.0 89:794.0 91:41.0 92:65.0 93:48.0 94:22.0 97:38.0 101:1040.0 102:87.0 103:5119.0 104:409.0 105:302.0 106:38.0 112:26.0 113:47.0 114:17.0 115:225.0 116:875.0 117:3651.0 118:353.0 119:290.0 129:736.0 131:620.0 132:62.0 133:1389.0 134:137.0 135:41.0 143:141.0 145:31.0 147:6122.0 148:886.0 149:553.0 151:42.0 165:22.0 175:40.0 189:971.0 190:191.0 191:521.0 192:94.0 193:50.0 203:49.0 204:764.0 205:1338.0 206:227.0 207:116.0 217:3062.0 218:559.0 219:240.0 221:100.0 228:32.0 231:35.0 248:15.0 275:28.0 276:19.0 277:75.0 284:38.0 286:26.0 293:89.0 305:72.0 307:173.0 309:24.0 316:17.0 322:20.0 329:14.0 331:22.0 337:12.0 342:14.0 344:27.0 351:22.0 386:19.0 409:16.0 411:17.0 421:15.0 452:20.0 481:25.0 C16884 169019 UNXHWFMMPAWVPI-QWWZWVQMSA-N taurine 558857 326 52024 85:2200.0 86:489.0 88:22.0 92:9.0 96:30.0 97:14.0 98:123.0 99:686.0 100:873.0 101:49.0 102:24.0 105:91.0 106:415.0 109:86.0 113:365.0 114:216.0 115:39.0 117:123.0 130:500.0 131:150.0 133:773.0 135:3.0 140:8.0 146:5.0 147:1357.0 148:227.0 149:49.0 151:3.0 152:28.0 160:93.0 172:167.0 174:512.0 175:74.0 182:22.0 184:6.0 186:28.0 188:360.0 225:206.0 226:5.0 227:7.0 238:89.0 248:41.0 254:2.0 325:29.0 326:937.0 327:185.0 328:190.0 329:48.0 C00245 1123 XOAAWQZATWQOTB-UHFFFAOYSA-N tartaric acid 534291 292 33985 85:786.0 86:260.0 87:1086.0 88:349.0 89:901.0 92:63.0 93:424.0 94:1.0 95:68.0 99:1482.0 100:1220.0 101:976.0 102:12165.0 103:4411.0 104:950.0 105:569.0 106:327.0 108:144.0 109:72.0 110:289.0 111:252.0 112:49.0 113:1630.0 114:165.0 115:50.0 116:707.0 117:1725.0 118:257.0 119:1109.0 120:248.0 121:94.0 122:2.0 123:2.0 124:107.0 125:18.0 126:158.0 127:408.0 129:76.0 130:6556.0 131:6451.0 132:1626.0 133:10176.0 134:1997.0 135:990.0 136:127.0 137:14.0 138:41.0 139:6.0 140:80.0 141:289.0 142:350.0 143:9779.0 144:1166.0 145:584.0 146:58.0 147:66224.0 148:9380.0 149:5900.0 150:583.0 151:279.0 152:106.0 153:70.0 154:197.0 155:133.0 157:360.0 158:3.0 159:258.0 160:121.0 161:152.0 162:6.0 163:1108.0 164:192.0 165:103.0 166:2.0 167:52.0 168:14.0 169:24.0 170:130.0 171:3579.0 172:236.0 173:601.0 175:4833.0 176:638.0 177:525.0 178:57.0 179:30.0 180:19.0 182:2.0 183:52.0 184:648.0 185:246.0 186:177.0 187:142.0 189:19456.0 190:3857.0 191:4256.0 192:599.0 193:384.0 194:15.0 196:31.0 197:10.0 198:130.0 199:97.0 200:5.0 202:86.0 203:99.0 204:1102.0 205:908.0 206:315.0 207:1409.0 208:254.0 209:135.0 212:5.0 214:24.0 215:146.0 217:3077.0 218:658.0 219:13025.0 220:2857.0 221:6795.0 222:1360.0 223:733.0 224:124.0 225:22.0 227:24.0 228:185.0 229:92.0 230:82.0 231:713.0 232:185.0 233:184.0 234:98.0 235:92.0 236:34.0 237:61.0 238:17.0 239:22.0 240:24.0 241:166.0 243:8.0 245:176.0 246:106.0 247:25.0 249:8.0 252:31.0 255:19.0 256:291.0 257:290.0 258:404.0 259:183.0 260:24.0 261:123.0 262:3.0 263:1283.0 264:312.0 265:96.0 266:56.0 267:9.0 268:1.0 269:50.0 270:15.0 271:297.0 272:1.0 273:532.0 274:64.0 275:22.0 277:1538.0 278:469.0 279:518.0 280:89.0 281:166.0 283:48.0 284:9.0 287:4.0 288:1.0 290:14.0 291:83.0 292:15883.0 293:4480.0 294:2387.0 295:474.0 296:145.0 297:62.0 299:20.0 301:46.0 305:4028.0 306:1235.0 307:572.0 308:96.0 310:29.0 312:2.0 313:4.0 314:73.0 315:88.0 316:9.0 319:49.0 320:8.0 321:627.0 322:117.0 323:69.0 324:37.0 325:12.0 327:117.0 328:27.0 329:351.0 330:43.0 331:8.0 333:1839.0 334:512.0 335:271.0 336:46.0 337:40.0 338:11.0 339:17.0 341:50.0 342:56.0 351:407.0 352:185.0 353:92.0 355:117.0 356:40.0 357:35.0 367:311.0 368:134.0 369:86.0 371:1.0 374:29.0 379:73.0 382:42.0 384:52.0 387:49.0 395:94.0 396:35.0 397:28.0 398:10.0 399:29.0 400:15.0 401:60.0 402:7.0 403:5.0 410:3.0 414:7.0 416:69.0 417:15.0 419:25.0 422:33.0 423:1836.0 424:751.0 425:396.0 426:110.0 427:64.0 429:7.0 431:6.0 433:10.0 436:18.0 438:83.0 440:35.0 442:8.0 444:11.0 445:13.0 447:3.0 449:16.0 460:8.0 462:6.0 463:12.0 471:7.0 496:9.0 498:10.0 C00898 444305 FEWJPZIEWOKRBE-JCYAYHJZSA-N tagatose 631835 307 33981 85:79.0 86:3623.0 87:140.0 88:1083.0 89:19467.0 90:3116.0 92:207.0 94:181.0 95:260.0 96:1171.0 101:4728.0 102:155.0 103:277573.0 104:24119.0 105:14099.0 106:2858.0 111:569.0 112:433.0 114:3213.0 115:2819.0 117:15123.0 118:3495.0 119:2158.0 120:1178.0 125:544.0 126:709.0 127:8754.0 128:865.0 129:17063.0 130:3195.0 131:12310.0 132:1286.0 133:28749.0 137:1064.0 138:62.0 140:835.0 141:691.0 142:5686.0 143:3736.0 145:1483.0 146:1289.0 147:52979.0 148:17727.0 149:4090.0 150:1459.0 151:2432.0 153:511.0 154:492.0 155:427.0 156:386.0 157:8012.0 158:246.0 161:2318.0 162:150.0 163:4442.0 164:152.0 165:354.0 166:481.0 171:4944.0 172:7279.0 173:6584.0 174:446.0 175:2462.0 177:1527.0 178:70.0 179:651.0 180:880.0 181:1176.0 184:1744.0 186:1529.0 187:1198.0 188:2800.0 189:16950.0 190:3163.0 191:3765.0 192:408.0 193:3520.0 195:550.0 196:515.0 198:616.0 200:1496.0 201:6619.0 202:5957.0 204:5521.0 205:13615.0 206:1258.0 207:1744.0 209:804.0 210:1198.0 214:723.0 215:150.0 216:1462.0 217:88135.0 218:20206.0 219:10901.0 221:5037.0 222:1361.0 224:1105.0 225:495.0 227:1264.0 229:943.0 230:1879.0 231:2425.0 232:1805.0 233:1003.0 234:331.0 235:485.0 237:2601.0 238:76.0 239:1135.0 240:23.0 242:568.0 244:349.0 246:511.0 247:2925.0 248:1444.0 249:260.0 250:366.0 251:663.0 253:679.0 254:1385.0 256:341.0 257:2347.0 259:144.0 260:651.0 261:518.0 262:1430.0 263:1039.0 264:675.0 265:663.0 267:6398.0 269:1026.0 270:137.0 271:2022.0 272:843.0 276:1305.0 277:8920.0 278:869.0 279:147.0 280:1203.0 282:746.0 285:82.0 286:292.0 287:328.0 289:255.0 290:728.0 291:1989.0 293:923.0 295:197.0 296:413.0 298:140.0 299:1.0 301:554.0 303:1781.0 304:1047.0 305:1160.0 306:791.0 307:25532.0 308:12516.0 309:6997.0 310:474.0 316:27.0 320:585.0 321:1499.0 322:353.0 324:388.0 325:215.0 326:813.0 328:327.0 329:680.0 330:971.0 331:719.0 334:1375.0 335:3009.0 336:1115.0 337:1098.0 338:131.0 340:245.0 342:588.0 343:17.0 344:365.0 345:307.0 347:726.0 350:91.0 355:382.0 358:1012.0 360:341.0 363:150.0 364:4439.0 365:527.0 366:885.0 371:40.0 372:28.0 374:86.0 376:340.0 378:207.0 381:269.0 383:34.0 388:130.0 390:5.0 392:8.0 393:1047.0 395:81.0 397:46.0 401:168.0 404:9.0 406:168.0 407:123.0 409:89.0 418:225.0 421:156.0 423:270.0 433:68.0 437:24.0 438:32.0 441:155.0 444:207.0 446:16.0 449:52.0 451:37.0 453:18.0 455:71.0 459:29.0 463:125.0 465:65.0 467:53.0 469:162.0 471:89.0 472:197.0 474:65.0 475:11.0 479:237.0 480:28.0 486:145.0 490:105.0 491:63.0 493:342.0 495:4.0 497:29.0 498:72.0 500:65.0 C00795 439312 LKDRXBCSQODPBY-OEXCPVAWSA-N sulfuric acid 285430 227 34004 85:113.0 86:108.0 87:538.0 88:428.0 89:662.0 90:262.0 91:229.0 93:667.0 94:9.0 95:255.0 98:3.0 100:287.0 101:197.0 102:367.0 103:2198.0 104:347.0 105:612.0 106:734.0 107:554.0 108:204.0 110:148.0 112:2.0 113:165.0 114:3.0 115:2294.0 116:255.0 117:2.0 118:319.0 119:287.0 120:103.0 121:115.0 122:65.0 123:159.0 128:142.0 129:20.0 131:4741.0 132:195.0 133:2156.0 134:448.0 135:543.0 136:136.0 139:1124.0 140:57.0 143:34.0 146:121.0 147:122505.0 148:16550.0 149:8103.0 150:836.0 151:343.0 152:68.0 153:84.0 154:99.0 155:29.0 156:45.0 157:22.0 158:55.0 159:70.0 160:213.0 161:76.0 162:65.0 167:6.0 170:11.0 172:60.0 176:3.0 185:352.0 186:39.0 188:59.0 195:46.0 199:340.0 200:29.0 206:3.0 207:2.0 209:1.0 211:104.0 221:3.0 225:3.0 227:19919.0 228:3386.0 229:2461.0 230:313.0 231:26.0 232:28.0 233:50.0 234:1.0 242:19.0 246:9.0 247:1.0 248:1.0 249:36.0 250:19.0 251:31.0 253:61.0 260:21.0 264:16.0 265:54.0 266:16.0 267:51.0 269:32.0 271:5.0 272:1.0 273:2.0 275:14.0 279:2.0 281:1463.0 282:460.0 283:129.0 284:2.0 285:427.0 286:134.0 287:85.0 290:23.0 294:18.0 296:15.0 298:6.0 309:32.0 315:1.0 325:18.0 328:6.0 343:8.0 349:7.0 352:5.0 361:1.0 363:27.0 365:8.0 369:5.0 370:1.0 373:82.0 376:3.0 379:9.0 381:10.0 389:5.0 402:20.0 407:18.0 435:20.0 440:14.0 442:14.0 447:13.0 453:12.0 459:16.0 460:15.0 471:2.0 477:12.0 487:33.0 491:14.0 494:20.0 497:1.0 C00059 1118 QAOWNCQODCNURD-UHFFFAOYSA-N succinic acid 370608 247 161 85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 196:30.0 197:56.0 198:26.0 199:30.0 200:30.0 201:196.0 203:159.0 204:37.0 206:23.0 207:41.0 211:17.0 213:36.0 215:182.0 216:174.0 217:94.0 218:309.0 219:42.0 222:28.0 226:18.0 227:23.0 228:28.0 229:19.0 230:28.0 232:16.0 238:26.0 239:16.0 241:38.0 247:3158.0 248:569.0 249:300.0 250:51.0 251:19.0 256:27.0 259:27.0 261:22.0 262:125.0 264:21.0 267:16.0 268:26.0 270:40.0 272:27.0 278:17.0 279:22.0 280:30.0 281:24.0 284:17.0 287:32.0 288:30.0 290:15.0 291:41.0 292:17.0 296:35.0 308:33.0 310:34.0 313:21.0 314:21.0 315:31.0 316:19.0 325:17.0 326:25.0 327:27.0 330:16.0 331:42.0 332:30.0 335:24.0 336:43.0 340:21.0 343:20.0 346:33.0 347:17.0 348:25.0 350:19.0 351:37.0 352:12.0 356:18.0 364:14.0 369:21.0 371:31.0 372:19.0 374:22.0 375:30.0 376:30.0 378:35.0 379:27.0 383:18.0 387:27.0 390:29.0 391:23.0 392:35.0 397:22.0 398:19.0 399:29.0 400:18.0 406:42.0 409:21.0 410:28.0 413:25.0 414:24.0 415:21.0 416:38.0 417:29.0 418:32.0 419:21.0 420:31.0 421:30.0 422:30.0 423:25.0 424:23.0 425:34.0 426:40.0 429:39.0 431:46.0 432:24.0 434:16.0 435:25.0 436:33.0 437:38.0 438:22.0 439:22.0 440:48.0 441:38.0 442:22.0 443:17.0 444:21.0 445:21.0 446:26.0 447:37.0 448:35.0 449:35.0 450:39.0 451:42.0 453:18.0 455:31.0 457:23.0 458:15.0 459:29.0 461:35.0 462:44.0 463:35.0 464:45.0 465:17.0 466:21.0 468:12.0 469:28.0 472:32.0 473:28.0 477:34.0 478:48.0 480:18.0 484:37.0 486:44.0 488:18.0 489:42.0 490:26.0 491:39.0 492:25.0 493:16.0 494:16.0 496:19.0 497:17.0 499:27.0 C00042 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 13 85:4191.0 86:1569.0 87:1271.0 88:840.0 89:3341.0 90:339.0 91:1247.0 92:198.0 93:2558.0 94:311.0 95:7043.0 96:882.0 97:6832.0 98:5171.0 99:2925.0 100:405.0 101:1507.0 102:583.0 103:508.0 104:58.0 105:3188.0 106:306.0 107:1125.0 108:164.0 109:2130.0 110:377.0 111:3168.0 112:1361.0 113:512.0 114:158.0 115:1020.0 116:7267.0 117:126653.0 118:11937.0 119:4908.0 120:246.0 121:958.0 122:149.0 123:575.0 124:147.0 125:666.0 126:415.0 127:697.0 128:532.0 129:56778.0 130:7031.0 131:18263.0 132:45805.0 133:9677.0 134:1780.0 135:885.0 136:135.0 137:217.0 138:127.0 139:357.0 140:171.0 141:299.0 142:228.0 143:4038.0 144:541.0 145:27042.0 146:3353.0 147:1102.0 149:168.0 153:150.0 154:324.0 155:367.0 156:77.0 157:1003.0 158:210.0 159:2327.0 160:316.0 161:100.0 162:21.0 163:126.0 167:179.0 168:163.0 169:39.0 170:39.0 171:1933.0 172:324.0 173:547.0 174:348.0 175:66.0 181:175.0 182:62.0 183:67.0 185:2857.0 186:450.0 187:1684.0 188:555.0 189:137.0 193:32.0 195:80.0 199:574.0 200:167.0 201:4684.0 202:727.0 203:171.0 204:30.0 205:26.0 208:27.0 209:84.0 210:132.0 211:53.0 212:21.0 213:548.0 214:123.0 215:604.0 216:130.0 217:63.0 218:32.0 219:59.0 220:41.0 223:267.0 224:47.0 226:24.0 227:613.0 228:154.0 229:217.0 230:96.0 231:37.0 235:40.0 237:91.0 239:28.0 240:27.0 241:660.0 242:183.0 243:514.0 244:216.0 246:26.0 249:19.0 255:363.0 256:97.0 257:916.0 258:226.0 259:59.0 260:25.0 261:31.0 265:29.0 267:25.0 269:151.0 270:23.0 271:336.0 272:128.0 273:38.0 277:28.0 283:144.0 284:58.0 285:135.0 286:40.0 287:36.0 297:744.0 298:287.0 299:297.0 300:86.0 301:31.0 306:25.0 309:39.0 310:41.0 311:122.0 312:95.0 313:776.0 314:252.0 315:107.0 322:14.0 325:52.0 327:116.0 331:32.0 340:708.0 341:11795.0 342:4029.0 343:984.0 344:173.0 346:19.0 356:1056.0 357:347.0 358:130.0 363:31.0 365:20.0 366:14.0 378:28.0 387:12.0 391:12.0 393:18.0 396:30.0 399:28.0 408:16.0 411:23.0 417:13.0 419:19.0 429:26.0 431:40.0 434:17.0 435:25.0 442:26.0 444:38.0 459:20.0 470:30.0 498:17.0 500:21.0 C01530 5281 QIQXTHQIDYTFRH-UHFFFAOYSA-N sophorose 965726 307 62354 85:151.0 86:519.0 87:288.0 88:271.0 89:4723.0 90:522.0 97:108.0 98:103.0 99:405.0 100:1535.0 101:1642.0 102:691.0 103:27499.0 104:2545.0 105:1508.0 106:130.0 108:1.0 109:574.0 110:112.0 111:141.0 112:249.0 113:203.0 114:318.0 115:670.0 116:1151.0 117:9467.0 118:1055.0 119:812.0 124:39.0 126:395.0 127:497.0 128:415.0 129:10332.0 130:1317.0 131:2651.0 132:350.0 133:5084.0 134:685.0 135:521.0 137:21.0 138:60.0 139:67.0 140:144.0 142:1542.0 143:1691.0 144:554.0 145:569.0 146:177.0 147:25620.0 148:4358.0 149:3047.0 150:228.0 151:17.0 152:78.0 153:188.0 154:121.0 155:930.0 156:459.0 157:5735.0 158:1872.0 159:696.0 160:793.0 161:1325.0 162:324.0 163:490.0 164:100.0 167:100.0 168:136.0 169:3332.0 170:775.0 171:312.0 172:232.0 173:3879.0 174:2577.0 175:948.0 176:170.0 177:406.0 178:70.0 180:79.0 182:73.0 183:151.0 184:66.0 185:182.0 186:196.0 187:638.0 188:65.0 189:2811.0 190:977.0 191:6435.0 192:1275.0 193:598.0 194:183.0 198:193.0 199:164.0 200:174.0 201:67.0 202:127.0 203:798.0 204:9704.0 205:10577.0 206:2405.0 207:756.0 208:101.0 210:117.0 213:31.0 214:153.0 215:442.0 216:490.0 217:14192.0 218:3707.0 219:1521.0 220:274.0 221:905.0 222:181.0 223:120.0 224:54.0 225:34.0 228:157.0 229:1377.0 230:537.0 231:715.0 232:176.0 233:990.0 234:114.0 235:5.0 236:19.0 238:12.0 240:75.0 241:238.0 242:98.0 243:1417.0 244:2174.0 245:813.0 246:1716.0 247:390.0 248:158.0 249:9.0 250:114.0 251:52.0 252:57.0 254:88.0 256:142.0 257:263.0 258:112.0 259:373.0 260:134.0 261:38.0 262:137.0 263:53.0 264:85.0 265:164.0 269:320.0 270:216.0 271:1399.0 272:182.0 273:224.0 274:1132.0 275:270.0 276:171.0 277:492.0 278:191.0 280:4.0 281:253.0 287:33.0 289:72.0 291:399.0 292:151.0 293:185.0 298:10.0 300:457.0 301:100.0 302:129.0 303:51.0 304:74.0 305:694.0 306:391.0 307:4697.0 308:1432.0 309:574.0 310:59.0 311:22.0 312:4.0 317:138.0 318:357.0 319:13393.0 320:4309.0 321:2065.0 322:408.0 323:104.0 324:104.0 327:33.0 331:417.0 332:61.0 333:139.0 334:59.0 337:12.0 339:3.0 340:6.0 341:52.0 345:85.0 346:95.0 348:57.0 353:28.0 359:66.0 360:325.0 361:4845.0 362:1870.0 363:952.0 364:284.0 365:131.0 366:58.0 377:9.0 381:2.0 389:6.0 390:410.0 391:230.0 392:115.0 393:70.0 409:49.0 410:4.0 412:3.0 417:41.0 418:1.0 433:2.0 436:40.0 450:31.0 451:96.0 469:4.0 472:2.0 479:31.0 480:353.0 481:205.0 482:2.0 483:28.0 C08250 441432 HIWPGCMGAMJNRG-BTLHAWITSA-N sinapinic acid 788416 338 3181 85:149.0 86:82.0 88:11.0 89:1714.0 90:180.0 91:795.0 92:279.0 95:109.0 96:25.0 97:76.0 98:125.0 99:254.0 100:79.0 102:188.0 103:397.0 104:203.0 105:264.0 106:126.0 108:57.0 109:148.0 111:161.0 113:90.0 114:48.0 115:608.0 116:321.0 117:1024.0 118:36.0 119:866.0 120:415.0 121:184.0 122:33.0 124:61.0 128:148.0 130:314.0 131:511.0 132:760.0 133:614.0 134:157.0 135:828.0 136:157.0 137:119.0 138:20.0 139:6.0 140:3.0 142:2.0 143:112.0 144:118.0 145:258.0 146:45.0 149:160.0 150:64.0 151:168.0 152:2.0 153:54.0 154:240.0 155:27.0 157:98.0 158:3.0 159:84.0 160:267.0 161:712.0 162:525.0 163:526.0 164:71.0 165:60.0 166:83.0 167:81.0 169:596.0 170:73.0 172:6.0 173:184.0 174:134.0 175:1136.0 176:437.0 177:1234.0 178:375.0 179:245.0 180:40.0 181:33.0 183:4.0 184:43.0 185:6.0 186:21.0 187:103.0 188:99.0 189:195.0 190:528.0 191:651.0 192:201.0 193:168.0 194:67.0 195:39.0 196:63.0 197:37.0 199:41.0 201:117.0 202:43.0 203:428.0 204:452.0 205:807.0 206:716.0 207:204.0 208:121.0 209:725.0 210:131.0 211:15.0 212:26.0 215:28.0 216:7.0 217:61.0 218:830.0 219:834.0 220:815.0 221:443.0 222:502.0 223:77.0 224:74.0 225:22.0 227:11.0 231:61.0 232:110.0 233:271.0 234:368.0 235:242.0 236:137.0 237:15.0 239:90.0 240:24.0 242:11.0 244:19.0 247:228.0 248:359.0 249:1730.0 250:372.0 251:197.0 252:71.0 256:8.0 258:3.0 261:13.0 262:52.0 263:253.0 264:274.0 265:53.0 266:99.0 267:18.0 273:3.0 277:65.0 278:72.0 279:1560.0 280:420.0 281:162.0 282:13.0 284:24.0 291:44.0 292:2.0 293:135.0 294:114.0 295:38.0 296:3.0 304:2.0 305:11.0 307:40.0 308:11.0 309:202.0 310:117.0 311:48.0 312:31.0 313:15.0 314:18.0 317:12.0 323:2075.0 324:791.0 325:234.0 326:25.0 327:77.0 330:74.0 332:1.0 333:2.0 335:25.0 337:94.0 338:5122.0 339:1843.0 340:798.0 341:41.0 342:10.0 345:17.0 346:3.0 347:39.0 349:11.0 352:15.0 353:2353.0 354:800.0 355:288.0 356:69.0 357:29.0 360:15.0 361:22.0 362:10.0 367:101.0 368:3422.0 369:958.0 370:419.0 371:33.0 372:53.0 373:4.0 375:15.0 390:6.0 394:32.0 400:37.0 405:22.0 422:47.0 439:13.0 459:26.0 468:6.0 480:16.0 487:2.0 494:6.0 C20448 80642 PCSKKIUURRTAEM-UHFFFAOYSA-N shikimic acid 608627 204 16626 86:76.0 91:101.0 93:273.0 94:49.0 95:22.0 97:6.0 98:40.0 99:70.0 101:390.0 102:32.0 103:328.0 104:72.0 105:352.0 109:291.0 110:143.0 111:149.0 113:54.0 114:22.0 116:347.0 117:411.0 119:176.0 121:28.0 122:30.0 123:152.0 124:53.0 125:105.0 126:93.0 129:304.0 131:747.0 133:1535.0 134:237.0 135:312.0 137:38.0 139:29.0 141:259.0 142:55.0 143:109.0 145:157.0 147:6678.0 148:1009.0 149:438.0 150:28.0 151:188.0 152:117.0 153:77.0 154:18.0 155:62.0 156:28.0 157:19.0 158:42.0 161:50.0 163:159.0 165:94.0 166:70.0 167:372.0 168:35.0 169:64.0 170:44.0 171:37.0 173:2.0 174:53.0 176:3.0 177:126.0 180:133.0 181:308.0 182:78.0 183:103.0 184:40.0 185:37.0 186:34.0 189:1126.0 190:238.0 191:468.0 192:72.0 193:285.0 194:84.0 195:253.0 196:19.0 197:92.0 201:45.0 202:46.0 204:14426.0 205:2908.0 206:1214.0 207:46.0 209:107.0 210:7.0 211:50.0 212:5.0 213:29.0 215:33.0 217:536.0 218:21.0 219:100.0 221:290.0 222:79.0 223:146.0 225:54.0 226:19.0 227:12.0 228:8.0 229:110.0 233:45.0 237:25.0 239:233.0 240:57.0 241:80.0 242:49.0 243:111.0 244:6.0 247:49.0 253:75.0 254:485.0 255:696.0 256:199.0 257:160.0 258:71.0 259:4.0 260:58.0 261:3.0 265:129.0 267:171.0 268:15.0 269:51.0 271:29.0 273:10.0 275:28.0 276:65.0 277:50.0 278:14.0 279:43.0 280:20.0 282:425.0 283:107.0 284:52.0 292:14.0 295:45.0 299:35.0 303:7.0 305:75.0 306:1.0 310:8.0 312:34.0 313:10.0 319:67.0 325:33.0 327:45.0 328:3.0 329:35.0 331:152.0 332:38.0 334:2.0 342:10.0 344:24.0 352:1.0 356:66.0 357:421.0 358:154.0 359:71.0 360:38.0 361:7.0 369:3.0 371:10.0 372:394.0 373:122.0 374:40.0 384:3.0 385:11.0 391:9.0 398:1.0 408:28.0 409:12.0 410:2.0 425:1.0 428:10.0 437:31.0 439:8.0 440:1.0 442:14.0 447:24.0 448:34.0 450:13.0 452:15.0 457:20.0 458:1.0 459:19.0 462:66.0 463:46.0 464:22.0 465:21.0 467:1.0 471:5.0 474:1.0 475:4.0 476:54.0 490:4.0 497:6.0 C00493 8742 JXOHGGNKMLTUBP-HSUXUTPPSA-N serine 395020 218 25 85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0 C00065 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N saccharic acid 699211 333 11214 85:376.0 86:223.0 87:56.0 89:377.0 90:30.0 91:59.0 93:137.0 94:112.0 95:140.0 99:663.0 100:177.0 101:426.0 102:1251.0 103:1710.0 104:173.0 105:104.0 106:11.0 108:89.0 110:106.0 111:181.0 112:63.0 113:312.0 114:10.0 115:253.0 116:35.0 117:1458.0 118:146.0 119:195.0 121:344.0 123:7.0 124:91.0 127:309.0 129:1394.0 130:600.0 131:1538.0 132:485.0 133:2043.0 134:499.0 135:122.0 138:17.0 139:23.0 140:81.0 141:149.0 143:3044.0 144:276.0 145:316.0 147:11913.0 148:1649.0 149:1383.0 150:224.0 151:65.0 152:26.0 155:42.0 156:105.0 157:300.0 158:37.0 159:125.0 160:188.0 161:43.0 163:36.0 168:44.0 169:105.0 171:1107.0 172:153.0 173:90.0 174:26.0 175:161.0 177:3.0 180:1.0 183:72.0 184:26.0 185:92.0 186:24.0 187:193.0 188:27.0 189:1990.0 190:418.0 191:701.0 192:53.0 196:40.0 198:32.0 199:106.0 201:154.0 203:24.0 205:736.0 206:83.0 207:329.0 208:19.0 211:75.0 212:45.0 213:56.0 214:86.0 215:292.0 216:80.0 217:2408.0 218:847.0 219:1061.0 220:53.0 221:1019.0 222:256.0 223:112.0 224:40.0 227:3.0 228:3.0 229:239.0 230:141.0 231:207.0 232:73.0 239:38.0 242:14.0 243:379.0 244:114.0 245:240.0 246:57.0 247:60.0 257:108.0 258:39.0 259:50.0 261:87.0 263:38.0 266:37.0 267:20.0 268:1.0 271:9.0 272:50.0 273:98.0 274:14.0 275:29.0 276:38.0 277:842.0 278:211.0 279:96.0 280:2.0 282:78.0 285:21.0 287:6.0 288:3.0 291:300.0 292:3043.0 293:825.0 294:462.0 295:47.0 300:2.0 304:31.0 305:1342.0 306:460.0 307:289.0 308:56.0 313:131.0 314:8.0 315:54.0 318:13.0 319:163.0 320:67.0 321:108.0 323:35.0 324:1.0 325:5.0 326:13.0 330:11.0 331:20.0 332:148.0 333:7260.0 334:2452.0 335:1196.0 336:220.0 337:32.0 338:1.0 342:134.0 343:16.0 345:219.0 346:57.0 347:24.0 353:14.0 354:30.0 356:31.0 357:5.0 358:38.0 359:37.0 360:19.0 367:7.0 370:42.0 371:36.0 373:358.0 374:113.0 375:90.0 376:6.0 377:14.0 379:65.0 380:40.0 392:11.0 393:334.0 394:58.0 395:41.0 404:12.0 407:2.0 408:23.0 411:87.0 416:36.0 419:206.0 420:34.0 423:301.0 424:157.0 425:112.0 426:5.0 431:11.0 435:177.0 436:26.0 437:5.0 444:186.0 445:129.0 446:53.0 447:162.0 448:83.0 449:81.0 459:92.0 461:5.0 463:20.0 465:3.0 475:10.0 495:18.0 C00818 33037 DSLZVSRJTYRBFB-LLEIAEIESA-N ribose 553135 217 1662 85:8071.0 86:9472.0 87:11706.0 88:7002.0 89:91105.0 90:8121.0 91:4369.0 92:716.0 93:150.0 94:1908.0 95:1008.0 96:977.0 97:1171.0 98:3992.0 99:8420.0 100:38767.0 101:35431.0 102:21246.0 103:1062555.0 104:101843.0 105:73545.0 106:4592.0 107:540.0 108:433.0 109:560.0 110:342.0 111:3649.0 112:4750.0 113:10117.0 114:23592.0 115:17668.0 116:13805.0 117:109230.0 118:11975.0 119:17425.0 120:1771.0 121:1068.0 122:264.0 123:223.0 124:490.0 125:776.0 126:5174.0 127:6186.0 128:8002.0 129:97814.0 130:22694.0 131:49810.0 132:9013.0 133:126184.0 134:16740.0 135:11510.0 136:1035.0 137:500.0 138:344.0 139:493.0 140:3254.0 141:3357.0 142:9748.0 143:22182.0 144:4227.0 145:17074.0 146:3198.0 147:375117.0 148:57262.0 149:40239.0 150:4364.0 151:3292.0 152:1340.0 153:638.0 154:1442.0 155:901.0 156:2535.0 157:6798.0 158:14162.0 159:5779.0 160:88878.0 161:22083.0 162:5650.0 163:18841.0 164:2923.0 165:1841.0 166:742.0 167:788.0 168:8599.0 169:3141.0 170:3149.0 171:1006.0 172:5705.0 173:8342.0 174:13824.0 175:13239.0 176:2858.0 177:4854.0 178:983.0 179:658.0 180:226.0 181:294.0 182:780.0 183:469.0 184:1475.0 185:1038.0 186:2184.0 187:1389.0 188:1498.0 189:153465.0 190:31254.0 191:45785.0 192:7932.0 193:3678.0 194:628.0 195:210.0 196:224.0 197:244.0 198:6099.0 199:1204.0 200:4140.0 201:7215.0 202:2512.0 203:5654.0 204:34320.0 205:40466.0 206:9207.0 207:7314.0 208:1426.0 209:633.0 210:149.0 212:74.0 213:144.0 214:1492.0 215:2974.0 216:12410.0 217:452771.0 218:98512.0 219:44043.0 220:7266.0 221:9298.0 222:2680.0 223:805.0 224:547.0 226:505.0 227:230.0 228:2641.0 229:1503.0 230:2441.0 231:8395.0 232:5639.0 233:28087.0 234:10537.0 235:3493.0 236:765.0 237:380.0 238:138.0 239:4.0 240:1827.0 241:924.0 242:4523.0 243:2187.0 244:1605.0 245:628.0 246:2106.0 247:655.0 248:3408.0 249:755.0 250:373.0 251:248.0 252:219.0 253:185.0 254:241.0 255:331.0 256:3267.0 257:3399.0 258:1663.0 259:853.0 260:650.0 261:564.0 262:10720.0 263:3160.0 264:1409.0 265:884.0 266:337.0 267:347.0 268:197.0 269:249.0 270:271.0 271:264.0 272:2570.0 273:753.0 274:5826.0 275:1595.0 276:872.0 277:34584.0 278:10808.0 279:5827.0 280:1564.0 281:536.0 282:286.0 283:236.0 284:153.0 285:130.0 286:34.0 287:39.0 288:2420.0 289:726.0 290:801.0 291:3553.0 292:1079.0 293:635.0 294:186.0 295:68.0 296:25.0 298:31.0 299:4.0 301:86.0 302:522.0 303:229.0 304:371.0 305:2483.0 306:1911.0 307:136807.0 308:40304.0 309:20680.0 310:4279.0 311:1105.0 312:81.0 313:167.0 314:138.0 315:217.0 316:1467.0 317:526.0 318:724.0 319:1128.0 320:646.0 321:177.0 322:41.0 323:45.0 324:4.0 325:3.0 327:13.0 328:21.0 329:21.0 330:1832.0 331:2180.0 332:1221.0 333:603.0 334:141.0 335:15.0 336:43.0 337:24.0 339:27.0 341:17.0 342:10.0 344:19.0 345:27.0 346:252.0 347:21.0 348:14.0 349:18.0 353:35.0 354:19.0 360:8.0 361:25.0 362:2533.0 363:773.0 364:819.0 365:175.0 366:38.0 368:5.0 370:3.0 371:16.0 372:20.0 377:11.0 378:69.0 380:30.0 385:1.0 387:4.0 388:5.0 394:9.0 399:4.0 401:21.0 404:25.0 407:2.0 409:12.0 417:25.0 419:11.0 420:205.0 421:262.0 422:114.0 423:89.0 435:2.0 436:43.0 437:30.0 438:8.0 439:26.0 446:14.0 452:522.0 453:195.0 454:33.0 455:22.0 460:12.0 465:1.0 466:36.0 467:703.0 468:366.0 469:175.0 470:52.0 471:3.0 472:23.0 481:14.0 483:34.0 489:11.0 500:1.0 C00121 5779 HMFHBZSHGGEWLO-SOOFDHNKSA-N ribonic acid 599680 292 1683 85:227.0 86:88.0 87:301.0 88:189.0 89:1714.0 90:165.0 92:75.0 93:53.0 98:147.0 99:481.0 100:3713.0 101:2153.0 102:4583.0 103:29677.0 104:2992.0 105:1403.0 110:143.0 111:44.0 112:63.0 113:396.0 114:93.0 115:933.0 116:854.0 117:9305.0 118:835.0 119:929.0 120:54.0 121:81.0 123:25.0 124:12.0 125:90.0 126:47.0 127:17.0 128:340.0 129:5571.0 130:3345.0 131:4080.0 132:826.0 133:8223.0 134:602.0 135:562.0 137:46.0 139:39.0 140:90.0 141:1032.0 142:367.0 143:4590.0 144:757.0 145:631.0 146:187.0 147:40238.0 148:5927.0 149:4310.0 150:456.0 151:211.0 152:3764.0 153:254.0 154:5.0 155:440.0 156:1116.0 157:2145.0 158:390.0 159:275.0 160:76.0 161:315.0 163:366.0 164:27.0 167:11.0 168:28.0 169:367.0 170:81.0 171:464.0 172:106.0 173:204.0 175:855.0 176:124.0 177:276.0 178:30.0 180:206.0 181:4.0 182:13.0 184:41.0 185:245.0 187:113.0 189:6811.0 190:1887.0 191:3135.0 192:378.0 193:214.0 194:8.0 196:26.0 199:45.0 201:322.0 202:97.0 203:463.0 204:4503.0 205:5434.0 206:1243.0 207:1278.0 208:287.0 212:19.0 215:438.0 216:90.0 217:19086.0 218:4004.0 219:2380.0 220:491.0 221:2259.0 222:441.0 223:216.0 226:21.0 228:33.0 229:322.0 230:129.0 231:533.0 232:109.0 233:105.0 234:47.0 236:5.0 241:1.0 243:59.0 244:15.0 245:275.0 246:137.0 247:35.0 248:5.0 249:28.0 253:25.0 256:42.0 257:1488.0 258:307.0 259:224.0 260:48.0 261:44.0 263:32.0 264:25.0 265:259.0 266:3.0 267:58.0 270:10.0 271:14.0 275:15.0 276:20.0 277:1814.0 278:581.0 279:322.0 280:11.0 282:12.0 285:10.0 288:3.0 289:8.0 291:439.0 292:17082.0 293:5121.0 294:2542.0 295:464.0 296:127.0 300:2.0 302:40.0 303:224.0 304:137.0 305:2932.0 306:977.0 307:2769.0 308:774.0 309:318.0 310:63.0 311:7.0 313:41.0 314:16.0 316:31.0 319:428.0 320:140.0 321:217.0 323:11.0 327:17.0 328:4.0 330:1.0 331:1193.0 332:400.0 333:2522.0 334:657.0 335:311.0 336:70.0 337:32.0 338:1.0 339:12.0 341:35.0 346:55.0 347:166.0 348:22.0 352:9.0 356:18.0 362:6.0 369:1.0 372:13.0 377:16.0 378:20.0 379:192.0 380:31.0 381:68.0 385:1.0 387:41.0 389:2.0 391:10.0 393:214.0 394:125.0 396:13.0 401:26.0 402:14.0 415:15.0 421:408.0 422:154.0 423:139.0 424:17.0 429:2.0 431:7.0 436:13.0 438:8.0 443:2.0 444:16.0 445:10.0 459:86.0 460:13.0 461:2.0 462:47.0 465:22.0 467:16.0 468:1.0 488:32.0 C01685 5460677 QXKAIJAYHKCRRA-BXXZVTAOSA-N raffinose 1120886 361 3190 85:33.0 86:57.0 89:118.0 97:9.0 99:119.0 101:141.0 103:2918.0 104:200.0 109:167.0 113:29.0 115:39.0 116:161.0 117:590.0 119:118.0 127:20.0 129:3784.0 130:442.0 131:389.0 132:40.0 133:755.0 139:34.0 141:95.0 142:74.0 143:448.0 144:16.0 145:42.0 147:2732.0 148:202.0 149:232.0 150:2.0 153:60.0 155:407.0 156:35.0 157:463.0 158:48.0 159:18.0 161:17.0 162:10.0 163:129.0 169:2550.0 170:335.0 171:169.0 173:16.0 175:16.0 176:9.0 177:47.0 183:139.0 187:22.0 189:460.0 190:124.0 191:1240.0 192:156.0 193:279.0 199:126.0 201:69.0 203:142.0 204:2972.0 205:718.0 206:169.0 207:660.0 208:195.0 209:20.0 215:119.0 216:26.0 217:3764.0 218:881.0 219:323.0 220:12.0 221:196.0 222:14.0 229:132.0 230:216.0 231:139.0 232:98.0 243:746.0 244:120.0 245:188.0 246:21.0 251:50.0 252:38.0 257:109.0 259:33.0 267:57.0 269:3.0 271:759.0 272:96.0 273:117.0 275:14.0 281:115.0 283:60.0 289:15.0 291:66.0 293:16.0 294:7.0 305:51.0 313:9.0 317:6.0 319:155.0 320:74.0 322:1.0 325:10.0 327:112.0 331:56.0 333:31.0 341:47.0 345:9.0 355:13.0 361:3329.0 362:1057.0 363:522.0 364:42.0 433:5.0 437:412.0 438:132.0 439:69.0 451:206.0 452:56.0 453:36.0 489:9.0 C00492 439242 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N quinic acid 634900 345 4523 87:107.0 91:114.0 92:3.0 93:26.0 99:91.0 100:4.0 106:51.0 108:3.0 112:77.0 115:536.0 119:77.0 120:17.0 121:29.0 123:21.0 124:12.0 125:18.0 126:140.0 127:330.0 130:94.0 131:533.0 132:2.0 133:745.0 134:431.0 136:13.0 137:5.0 138:6.0 139:136.0 141:559.0 143:468.0 147:4537.0 148:790.0 149:692.0 150:49.0 151:189.0 154:24.0 157:65.0 158:6.0 161:36.0 165:9.0 167:239.0 168:114.0 169:34.0 176:73.0 181:98.0 183:277.0 185:90.0 186:82.0 187:46.0 189:19.0 191:109.0 192:194.0 193:148.0 194:90.0 195:94.0 196:19.0 197:14.0 198:23.0 199:91.0 200:29.0 204:670.0 205:263.0 208:5.0 210:18.0 212:13.0 213:17.0 214:9.0 215:89.0 216:98.0 221:115.0 222:22.0 223:19.0 224:9.0 225:10.0 227:16.0 228:10.0 236:1.0 237:15.0 238:1.0 239:582.0 240:112.0 241:88.0 242:45.0 243:272.0 244:220.0 250:7.0 254:22.0 255:2804.0 256:684.0 257:526.0 258:18.0 260:23.0 262:36.0 263:2.0 264:15.0 265:22.0 266:10.0 267:62.0 270:12.0 275:9.0 276:20.0 278:2.0 279:24.0 283:128.0 284:18.0 287:26.0 288:13.0 290:9.0 294:12.0 302:72.0 305:58.0 309:23.0 313:147.0 316:6.0 318:12.0 320:49.0 322:19.0 329:45.0 331:15.0 332:15.0 333:87.0 334:283.0 335:35.0 336:6.0 337:24.0 338:4.0 344:108.0 345:3653.0 346:1453.0 347:668.0 348:56.0 351:6.0 357:9.0 359:37.0 361:11.0 365:10.0 371:1.0 372:134.0 373:63.0 374:28.0 377:1.0 383:8.0 395:8.0 407:1.0 417:4.0 418:6.0 419:187.0 420:103.0 435:130.0 436:1.0 437:23.0 438:4.0 439:13.0 447:19.0 454:8.0 470:4.0 476:13.0 496:1.0 C00296 6508 AAWZDTNXLSGCEK-LNVDRNJUSA-N pyruvic acid 211003 174 66 85:630.0 86:204.0 89:7216.0 90:673.0 91:371.0 92:530.0 93:30031.0 94:2061.0 95:11219.0 96:1648.0 97:859.0 98:280.0 99:3052.0 100:1713.0 101:1946.0 103:6049.0 104:661.0 105:194.0 108:69.0 109:190.0 113:98.0 114:299.0 115:3337.0 116:419.0 120:34.0 121:249.0 122:97.0 123:32537.0 124:2424.0 125:11002.0 126:932.0 140:64.0 141:56.0 145:163.0 158:558.0 159:315.0 161:150.0 163:309.0 164:86.0 165:1647.0 166:224.0 167:559.0 168:98.0 170:51.0 172:72.0 174:7353.0 175:1155.0 176:404.0 177:562.0 178:115.0 179:139.0 180:57.0 184:368.0 189:584.0 193:509.0 194:71.0 201:43.0 203:98.0 205:97.0 207:14587.0 208:2776.0 209:1598.0 210:246.0 211:13.0 221:104.0 222:29.0 223:23.0 230:36.0 240:34.0 242:30.0 247:211.0 248:91.0 249:72.0 251:41.0 256:33.0 263:119.0 265:88.0 279:220.0 280:108.0 281:85.0 282:22.0 294:32.0 295:1193.0 296:416.0 297:243.0 311:34.0 349:54.0 395:23.0 412:47.0 416:31.0 435:33.0 439:45.0 440:12.0 447:29.0 465:48.0 471:18.0 475:30.0 477:28.0 480:22.0 484:61.0 496:50.0 498:29.0 C00022 1060 LCTONWCANYUPML-UHFFFAOYSA-N pyrophosphate 327517 110 88181 85:59.0 86:424.0 88:3996.0 89:1099.0 90:521.0 91:2992.0 92:542.0 93:556.0 94:176.0 95:7.0 98:486.0 99:22.0 100:644.0 101:127.0 102:321.0 103:699.0 104:316.0 105:878.0 106:720.0 107:2656.0 108:521.0 109:1698.0 110:90323.0 111:3584.0 113:74.0 114:44.0 115:1098.0 116:32.0 117:291.0 118:249.0 119:1334.0 120:399.0 121:1855.0 122:318.0 123:1116.0 124:21.0 125:322.0 131:709.0 132:202.0 133:5324.0 134:2658.0 135:4880.0 136:799.0 137:6154.0 138:647.0 139:743.0 140:282.0 141:256.0 142:44.0 143:64.0 147:2214.0 148:31.0 149:472.0 150:244.0 151:1513.0 152:174.0 153:243.0 154:62.0 155:329.0 157:30.0 159:1066.0 160:155.0 161:169.0 162:4.0 163:771.0 164:234.0 165:333.0 166:81.0 167:269.0 168:44.0 169:254.0 170:38.0 172:207.0 174:69.0 175:10.0 177:129.0 178:92.0 179:199.0 180:5.0 181:909.0 182:162.0 183:227.0 184:488.0 185:162.0 186:52.0 187:46.0 188:12.0 189:7.0 190:6.0 193:35.0 194:661.0 195:1742.0 196:252.0 197:324.0 198:48.0 199:289.0 200:6.0 201:26.0 209:486.0 210:432.0 211:5501.0 212:852.0 213:510.0 214:47.0 215:118.0 216:562.0 217:55.0 218:16.0 220:23.0 223:9.0 224:36.0 225:2749.0 226:562.0 227:3063.0 228:664.0 229:897.0 230:167.0 231:96.0 236:19.0 238:471.0 239:108.0 240:249.0 241:6516.0 242:1162.0 243:900.0 244:222.0 245:33.0 246:18.0 248:20.0 250:7.0 254:745.0 255:195.0 256:884.0 257:163.0 258:87.0 260:3.0 261:4.0 263:3.0 266:33.0 276:17.0 282:591.0 283:33.0 288:5.0 299:3.0 305:8.0 315:2.0 331:60.0 332:16.0 335:193.0 336:7556.0 337:1641.0 338:803.0 339:121.0 347:6.0 351:317.0 352:85.0 353:19.0 374:3.0 398:4.0 401:6.0 403:11.0 410:12.0 414:12.0 438:8.0 452:5.0 457:2.0 460:2.0 470:8.0 478:3.0 481:1.0 488:4.0 C00013 1023 XPPKVPWEQAFLFU-UHFFFAOYSA-N putrescine 588119 174 21703 85:624.0 86:17614.0 87:1954.0 88:701.0 95:37.0 96:1.0 97:93.0 98:646.0 99:2310.0 100:8640.0 101:1171.0 102:973.0 103:9.0 110:382.0 111:26.0 112:811.0 113:463.0 114:1772.0 115:664.0 116:1599.0 117:894.0 118:197.0 124:16.0 125:39.0 126:2092.0 127:226.0 128:1088.0 129:243.0 130:4521.0 131:1582.0 132:862.0 140:655.0 141:77.0 142:1872.0 143:265.0 144:500.0 145:66.0 146:2422.0 153:32.0 156:175.0 158:658.0 159:41.0 160:306.0 161:249.0 162:38.0 167:11.0 170:321.0 171:88.0 172:4206.0 173:1002.0 174:64169.0 175:12035.0 176:5347.0 177:502.0 178:41.0 184:47.0 185:2.0 186:296.0 187:692.0 188:367.0 189:59.0 197:135.0 198:99.0 199:162.0 200:3458.0 201:589.0 202:310.0 211:2.0 212:60.0 213:29.0 214:4453.0 215:873.0 216:342.0 228:51.0 229:24.0 242:2.0 361:457.0 362:101.0 363:68.0 376:189.0 377:35.0 C00138 1049 KIDHWZJUCRJVML-UHFFFAOYSA-N pseudo uridine 813899 217 1688 86:237.0 88:11.0 89:59.0 98:89.0 99:253.0 100:1259.0 101:467.0 102:246.0 103:1528.0 104:31.0 105:44.0 106:207.0 107:166.0 109:7.0 110:112.0 111:375.0 113:146.0 114:80.0 115:64.0 116:328.0 117:474.0 118:55.0 122:3.0 124:1.0 125:164.0 127:342.0 128:214.0 129:1201.0 130:286.0 131:481.0 132:107.0 133:1244.0 134:252.0 136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0 C02067 15047 PTJWIQPHWPFNBW-GBNDHIKLSA-N propane-1,3-diol NIST 214380 177 282 85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0 C02457 10442 YPFDHNVEDLHUCE-UHFFFAOYSA-N pinitol 622466 260 16544 85:9395.0 86:1247.0 87:3795.0 88:1582.0 89:101591.0 90:8600.0 91:6349.0 92:451.0 93:526.0 94:227.0 95:1533.0 96:175.0 97:1364.0 98:1082.0 99:8159.0 100:1129.0 101:11924.0 102:3254.0 103:78294.0 104:7604.0 105:5939.0 106:408.0 107:576.0 108:301.0 109:3162.0 110:453.0 111:5748.0 112:942.0 113:3906.0 114:782.0 115:5105.0 116:17470.0 117:11099.0 118:1686.0 119:8789.0 120:980.0 121:694.0 122:26.0 123:511.0 124:135.0 125:1071.0 126:454.0 127:4572.0 128:1170.0 129:87537.0 130:9735.0 131:38797.0 132:5617.0 133:129920.0 134:16710.0 135:9102.0 136:754.0 137:526.0 138:109.0 139:962.0 140:301.0 141:1680.0 142:2349.0 143:23890.0 144:4151.0 145:7226.0 146:8952.0 147:230536.0 148:34787.0 149:22811.0 150:2500.0 151:1736.0 152:235.0 153:1575.0 154:559.0 155:3267.0 156:1784.0 157:9843.0 158:1369.0 159:64757.0 160:8439.0 161:6534.0 162:981.0 163:25547.0 164:4100.0 165:2318.0 166:430.0 167:453.0 168:204.0 169:2143.0 170:490.0 171:843.0 172:1922.0 173:2837.0 174:467.0 175:3970.0 176:558.0 177:17928.0 178:3079.0 179:1869.0 180:320.0 181:1348.0 182:408.0 183:979.0 184:133.0 185:3165.0 186:544.0 187:1067.0 188:287.0 189:8851.0 190:8045.0 191:79970.0 192:14144.0 193:6677.0 194:846.0 195:340.0 196:145.0 197:1057.0 198:232.0 199:489.0 200:155.0 201:1125.0 202:197.0 203:5077.0 204:26887.0 205:17549.0 206:4688.0 207:36882.0 208:6467.0 209:3213.0 210:448.0 211:363.0 212:111.0 213:889.0 214:233.0 215:2748.0 216:980.0 217:108708.0 218:22146.0 219:10422.0 220:2034.0 221:10727.0 222:2624.0 223:1505.0 224:277.0 225:169.0 226:76.0 227:489.0 228:334.0 229:836.0 230:4830.0 231:4664.0 232:1121.0 233:22289.0 234:4616.0 235:2668.0 236:379.0 237:510.0 238:92.0 239:941.0 240:177.0 241:344.0 242:307.0 243:5995.0 244:1469.0 245:4922.0 246:1840.0 247:32786.0 248:7184.0 249:3418.0 250:479.0 251:379.0 252:114.0 253:76.0 254:296.0 255:1836.0 256:432.0 257:941.0 258:151.0 259:1422.0 260:81723.0 261:20002.0 262:7817.0 263:1391.0 264:374.0 265:11689.0 266:3035.0 267:1667.0 268:277.0 269:329.0 270:345.0 271:1991.0 272:415.0 273:441.0 274:97.0 275:151.0 276:69.0 277:342.0 278:275.0 279:255.0 280:72.0 281:59.0 282:14.0 283:16.0 284:47.0 285:1856.0 286:517.0 287:628.0 288:154.0 289:138.0 290:82.0 291:3234.0 292:1178.0 293:2162.0 294:573.0 295:387.0 296:70.0 297:54.0 298:9.0 301:106.0 302:101.0 303:336.0 304:1033.0 305:27696.0 306:8655.0 307:4661.0 308:941.0 309:844.0 310:161.0 311:70.0 312:22.0 313:65.0 314:43.0 315:166.0 316:126.0 317:2104.0 318:40629.0 319:14413.0 320:6941.0 321:1662.0 322:461.0 323:117.0 324:37.0 325:25.0 326:13.0 327:201.0 328:174.0 329:341.0 330:175.0 331:872.0 332:440.0 333:318.0 334:358.0 335:2341.0 336:700.0 337:327.0 338:89.0 339:29.0 340:51.0 341:80.0 342:468.0 343:13857.0 344:5095.0 345:4184.0 346:1172.0 347:437.0 348:239.0 349:117.0 350:40.0 356:11.0 357:14.0 358:107.0 359:2547.0 360:988.0 361:921.0 362:218.0 363:111.0 366:37.0 367:2470.0 368:885.0 369:557.0 370:105.0 373:282.0 374:7800.0 375:4989.0 376:2076.0 377:600.0 378:193.0 379:78.0 380:19.0 382:23.0 385:6.0 389:8.0 390:7.0 391:52.0 392:87.0 393:352.0 394:162.0 395:89.0 400:8.0 403:3.0 404:54.0 405:44.0 406:104.0 407:31.0 412:4.0 416:8.0 417:754.0 418:369.0 419:586.0 420:247.0 421:85.0 422:18.0 431:250.0 432:4798.0 433:6249.0 434:3182.0 435:1368.0 436:340.0 437:147.0 438:21.0 448:322.0 449:5265.0 450:2659.0 451:1279.0 452:351.0 453:93.0 454:4.0 458:5.0 464:37.0 465:29.0 466:5.0 467:13.0 479:9.0 480:12.0 C03844 164619 DSCFFEYYQKSRSV-FEPQRWDDSA-N pimelic acid 523205 155 33429 85:401.0 86:767.0 87:6.0 88:84.0 93:6.0 95:185.0 96:65.0 97:1110.0 98:147.0 99:197.0 100:40.0 101:333.0 102:57.0 103:160.0 104:5.0 105:28.0 107:362.0 108:52.0 110:38.0 111:119.0 112:3.0 113:401.0 115:115.0 116:422.0 117:2566.0 118:134.0 119:71.0 122:1.0 124:204.0 125:2198.0 127:220.0 128:25.0 129:1610.0 130:615.0 131:483.0 133:564.0 134:57.0 135:84.0 137:56.0 138:18.0 139:8.0 140:14.0 141:43.0 142:31.0 143:377.0 144:297.0 145:3.0 147:2837.0 148:762.0 149:464.0 150:47.0 154:3.0 155:2418.0 156:474.0 157:436.0 158:162.0 159:170.0 160:11.0 168:20.0 169:123.0 170:64.0 171:158.0 172:151.0 173:850.0 174:1138.0 175:159.0 177:1.0 182:2.0 184:59.0 185:57.0 186:263.0 187:15.0 189:16.0 190:18.0 197:29.0 199:174.0 200:18.0 202:44.0 203:55.0 204:94.0 205:15.0 209:9.0 211:272.0 212:10.0 213:100.0 214:78.0 215:27.0 216:12.0 217:197.0 218:15.0 219:83.0 225:2.0 227:82.0 228:32.0 231:41.0 239:110.0 241:36.0 243:9.0 244:294.0 245:160.0 254:5.0 255:47.0 256:89.0 257:23.0 259:5.0 277:8.0 283:2.0 289:288.0 290:58.0 295:3.0 298:10.0 309:1.0 313:4.0 314:22.0 315:47.0 328:9.0 329:53.0 330:114.0 331:111.0 418:3.0 437:1.0 468:1.0 500:1.0 C02656 385 WLJVNTCWHIRURA-UHFFFAOYSA-N phosphoethanolamine 603912 299 1723 85:20.0 86:924.0 87:173.0 88:41.0 90:8.0 91:76.0 95:36.0 96:1.0 97:39.0 99:9.0 100:4477.0 101:327.0 102:26.0 107:64.0 109:53.0 113:35.0 114:2019.0 115:1275.0 116:271.0 117:260.0 119:44.0 120:5.0 123:18.0 129:2.0 130:467.0 131:202.0 132:82.0 133:763.0 134:65.0 135:351.0 136:14.0 137:122.0 140:1.0 143:21.0 144:14.0 146:1.0 147:618.0 148:30.0 151:53.0 158:77.0 160:1.0 161:3.0 162:9.0 163:5.0 164:2.0 165:27.0 167:7.0 171:18.0 172:2475.0 173:409.0 174:2663.0 175:353.0 176:157.0 179:10.0 181:67.0 182:1.0 183:20.0 184:62.0 185:5.0 187:173.0 188:1528.0 189:339.0 190:100.0 191:164.0 193:278.0 194:42.0 195:90.0 198:1.0 200:8.0 201:1.0 204:8.0 205:28.0 207:170.0 211:600.0 212:32.0 216:18.0 217:16.0 220:12.0 221:13.0 224:11.0 225:238.0 229:1.0 230:3.0 232:4.0 234:1.0 246:7.0 250:25.0 251:2.0 258:1.0 261:1.0 263:1.0 265:4.0 266:7.0 267:30.0 271:3.0 276:13.0 278:6.0 279:7.0 283:131.0 285:6.0 291:1.0 295:1.0 298:65.0 299:3203.0 300:791.0 301:337.0 302:28.0 311:7.0 314:219.0 315:436.0 316:99.0 317:16.0 323:12.0 328:376.0 329:37.0 330:2.0 346:1.0 352:5.0 367:1.0 376:5.0 381:6.0 410:3.0 414:70.0 416:2.0 418:4.0 434:1.0 471:1.0 477:1.0 479:1.0 485:4.0 487:1.0 500:5.0 C00346 1015 SUHOOTKUPISOBE-UHFFFAOYSA-N phosphate 348274 314 34092 85:21470.0 86:739.0 87:25996.0 88:12812.0 89:30708.0 90:8818.0 91:18646.0 92:3578.0 93:4459.0 94:1276.0 95:2003.0 96:5008.0 97:1907.0 98:4346.0 99:7599.0 101:663.0 102:1041.0 103:94171.0 104:21169.0 105:59291.0 106:9882.0 107:27201.0 108:3143.0 109:8424.0 112:1438.0 113:1951.0 115:119007.0 116:21156.0 117:61050.0 118:12929.0 119:88455.0 120:15540.0 121:64232.0 122:8493.0 123:26913.0 124:2838.0 125:2361.0 126:2107.0 128:187.0 129:3103.0 131:98807.0 132:3187.0 133:510381.0 134:68370.0 135:184876.0 136:21216.0 137:86720.0 138:9924.0 139:10026.0 140:1869.0 141:2.0 142:1737.0 143:4273.0 144:1322.0 145:9333.0 146:1269.0 147:48304.0 148:11133.0 149:16391.0 150:10847.0 151:68218.0 152:9856.0 153:13776.0 154:2934.0 155:210.0 156:426.0 158:1926.0 159:5340.0 160:2321.0 161:7218.0 162:3169.0 163:18790.0 164:4696.0 165:39321.0 166:10207.0 167:30945.0 168:4660.0 169:4626.0 170:1879.0 172:1005.0 174:244.0 175:4247.0 176:7022.0 177:27918.0 178:10933.0 179:30635.0 180:9442.0 181:83389.0 182:14061.0 183:27034.0 184:3673.0 185:3765.0 186:288.0 187:1751.0 188:2382.0 189:9814.0 190:6137.0 191:174283.0 192:38668.0 193:193826.0 194:40417.0 195:48998.0 196:10382.0 197:12866.0 198:4479.0 199:4123.0 200:2692.0 201:3340.0 202:2855.0 203:4293.0 204:984.0 205:32689.0 206:10727.0 207:197186.0 208:44318.0 209:35745.0 210:11460.0 211:279697.0 212:45703.0 213:26349.0 214:4351.0 215:2130.0 216:1827.0 217:1425.0 218:1246.0 219:1513.0 220:1190.0 221:21135.0 222:5618.0 223:5350.0 224:2382.0 225:98971.0 226:20497.0 227:32562.0 228:6030.0 229:3075.0 230:1257.0 231:988.0 232:817.0 233:620.0 234:776.0 235:832.0 236:501.0 237:1830.0 238:909.0 239:4308.0 240:11.0 241:1323.0 242:434.0 243:512.0 244:379.0 245:1321.0 246:604.0 247:513.0 248:387.0 249:343.0 250:292.0 251:587.0 252:1414.0 253:11236.0 254:3559.0 255:8764.0 256:3322.0 257:1860.0 258:992.0 259:503.0 260:523.0 261:1290.0 262:527.0 263:664.0 264:589.0 265:508.0 266:607.0 267:9420.0 268:4163.0 269:20046.0 270:5571.0 271:2935.0 272:1177.0 273:749.0 274:690.0 275:869.0 276:566.0 277:613.0 278:602.0 279:647.0 280:583.0 281:513.0 282:715.0 283:94079.0 284:32769.0 285:16120.0 286:3803.0 287:1296.0 288:551.0 289:803.0 290:883.0 291:1106.0 292:1199.0 293:931.0 294:1128.0 295:1122.0 296:870.0 297:1858.0 298:15565.0 299:982893.0 300:275891.0 301:170200.0 302:36341.0 303:14376.0 304:5785.0 305:7517.0 306:6409.0 307:7633.0 308:7355.0 309:7534.0 310:7315.0 311:6384.0 312:5341.0 313:10092.0 314:238820.0 315:70163.0 316:39670.0 317:12592.0 318:7453.0 319:5896.0 320:6410.0 321:6072.0 322:6142.0 323:5749.0 324:6050.0 325:6061.0 326:5831.0 327:5100.0 328:3940.0 329:3322.0 330:3149.0 331:2704.0 332:1698.0 333:1200.0 334:1061.0 335:1004.0 336:982.0 337:893.0 338:918.0 339:726.0 340:859.0 341:809.0 342:699.0 343:581.0 344:303.0 345:301.0 346:383.0 347:303.0 348:81.0 349:179.0 350:90.0 351:29.0 356:45.0 359:30.0 360:3.0 361:11.0 362:62.0 363:80.0 364:57.0 365:22.0 366:9.0 373:411.0 374:168.0 375:65.0 378:44.0 379:74.0 380:6.0 381:1.0 386:60.0 387:293.0 388:75.0 389:62.0 393:7.0 395:33.0 397:88.0 412:3.0 429:5.0 444:7.0 446:25.0 455:6.0 459:2.0 461:116.0 462:14.0 463:16.0 497:2.0 C00009 1004 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylalanine 537804 218 33 85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 C00079 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N phenol 218927 151 31889 91:2045.0 92:161.0 93:334.0 94:209.0 95:2491.0 96:415.0 97:231.0 105:135.0 106:56.0 110:100.0 111:75.0 112:21.0 120:80.0 121:643.0 122:37.0 123:637.0 124:89.0 125:41.0 131:307.0 132:52.0 134:140.0 135:1287.0 136:193.0 137:125.0 145:37.0 149:73.0 150:28.0 151:15374.0 152:2150.0 153:646.0 154:68.0 166:3125.0 167:465.0 168:102.0 170:10.0 174:109.0 189:40.0 246:20.0 287:37.0 300:22.0 317:16.0 324:18.0 341:9.0 421:39.0 424:20.0 427:19.0 448:25.0 461:37.0 473:18.0 477:29.0 478:16.0 492:15.0 C00146 996 ISWSIDIOOBJBQZ-UHFFFAOYSA-N pentitol 563801 307 3469 88:123.0 89:928.0 90:108.0 98:69.0 99:137.0 100:7.0 101:8.0 102:154.0 103:5399.0 104:501.0 105:177.0 111:32.0 113:1.0 115:213.0 116:137.0 117:1282.0 118:98.0 119:45.0 120:2.0 123:3.0 127:233.0 130:1217.0 131:731.0 132:207.0 133:669.0 134:177.0 135:78.0 136:8.0 141:13.0 142:18.0 143:369.0 146:76.0 147:4380.0 148:590.0 149:104.0 150:28.0 151:35.0 157:1254.0 158:93.0 159:28.0 161:15.0 163:15.0 168:39.0 169:17.0 175:35.0 176:5.0 177:11.0 178:1.0 182:6.0 184:28.0 185:55.0 188:43.0 189:637.0 190:39.0 191:432.0 192:60.0 201:5.0 202:18.0 203:403.0 204:529.0 205:1046.0 206:264.0 207:19.0 213:8.0 215:117.0 217:3906.0 218:769.0 219:387.0 220:34.0 221:107.0 225:9.0 227:13.0 229:373.0 230:53.0 231:88.0 233:33.0 242:9.0 243:239.0 244:50.0 247:35.0 248:28.0 250:3.0 261:59.0 263:2.0 274:21.0 277:312.0 278:52.0 279:49.0 280:14.0 291:77.0 301:1.0 302:12.0 303:13.0 304:18.0 305:77.0 306:12.0 307:1367.0 308:404.0 309:137.0 310:30.0 311:17.0 317:109.0 318:6.0 319:1308.0 320:421.0 321:114.0 322:22.0 330:7.0 333:15.0 338:28.0 345:8.0 346:13.0 347:15.0 348:38.0 349:1.0 351:12.0 359:8.0 362:3.0 368:23.0 370:7.0 372:1.0 378:24.0 381:4.0 386:18.0 388:5.0 390:9.0 393:23.0 395:17.0 397:8.0 402:11.0 410:4.0 419:18.0 422:22.0 428:18.0 433:15.0 437:1.0 448:14.0 454:12.0 456:8.0 458:1.0 465:11.0 469:8.0 474:5.0 480:24.0 486:11.0 495:29.0 497:21.0 D00061 827 HEBKCHPVOIAQTA-UHFFFAOYSA-N pelargonic acid 399229 117 50 85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0 C01601 8158 FBUKVWPVBMHYJY-UHFFFAOYSA-N parabanic acid NIST 464991 100 4944 86:184.0 100:2598.0 101:191.0 102:43.0 107:53.0 110:113.0 132:10.0 180:10.0 184:81.0 185:1.0 215:53.0 216:3.0 243:231.0 258:5.0 312:3.0 349:7.0 360:7.0 402:7.0 409:10.0 429:9.0 433:1.0 447:3.0 480:21.0 483:7.0 496:10.0 C00802 67126 ZFLIKDUSUDBGCD-UHFFFAOYSA-N pantothenic acid 690887 291 31356 86:142.0 87:115.0 88:61.0 89:123.0 91:147.0 93:29.0 97:25.0 98:459.0 100:211.0 101:202.0 102:407.0 103:6738.0 104:460.0 105:272.0 106:32.0 114:19.0 115:305.0 116:236.0 117:4122.0 118:351.0 119:205.0 120:33.0 121:29.0 122:19.0 124:194.0 128:128.0 129:1113.0 130:360.0 131:394.0 132:39.0 133:428.0 134:46.0 135:88.0 143:489.0 144:621.0 145:402.0 146:236.0 147:1702.0 148:191.0 149:222.0 156:34.0 157:2310.0 158:402.0 159:1325.0 160:173.0 161:30.0 163:50.0 166:44.0 172:86.0 173:26.0 174:60.0 175:28.0 176:45.0 177:34.0 186:54.0 188:41.0 191:33.0 199:26.0 200:13.0 201:1874.0 202:238.0 203:97.0 204:90.0 205:22.0 218:71.0 219:16.0 228:17.0 229:12.0 232:16.0 234:28.0 240:25.0 242:28.0 243:21.0 244:19.0 246:111.0 247:769.0 248:132.0 249:47.0 250:13.0 252:12.0 255:18.0 256:24.0 259:30.0 261:170.0 262:68.0 263:34.0 269:17.0 270:14.0 274:16.0 288:25.0 291:1539.0 292:312.0 293:121.0 302:21.0 312:19.0 316:19.0 330:39.0 332:43.0 373:13.0 420:156.0 429:13.0 450:12.0 458:16.0 464:14.0 478:15.0 487:19.0 497:18.0 C12276 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N palmitic acid 713809 313 11 85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0 C00249 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N p-tolyl glucuronide 847531 180 31571 85:38.0 90:94.0 91:487.0 92:20.0 95:109.0 99:194.0 100:40.0 101:209.0 103:262.0 104:8.0 105:161.0 107:419.0 108:504.0 109:7.0 111:16.0 115:92.0 116:144.0 117:277.0 119:85.0 123:28.0 124:4.0 125:16.0 126:18.0 129:852.0 130:3.0 131:126.0 132:138.0 133:629.0 134:38.0 135:134.0 136:31.0 137:2.0 140:46.0 141:110.0 142:46.0 143:830.0 144:58.0 145:211.0 147:2446.0 148:270.0 149:358.0 151:19.0 153:188.0 157:77.0 158:22.0 161:23.0 165:780.0 166:117.0 167:20.0 169:1977.0 170:269.0 171:174.0 173:32.0 175:20.0 179:39.0 180:2205.0 181:346.0 182:158.0 183:16.0 184:23.0 185:153.0 187:1.0 189:196.0 190:58.0 191:117.0 193:7.0 194:6.0 197:43.0 203:60.0 204:124.0 205:38.0 207:114.0 209:41.0 215:16.0 216:1.0 217:992.0 218:154.0 219:89.0 221:17.0 222:44.0 225:40.0 227:1.0 229:53.0 231:43.0 232:32.0 241:46.0 243:189.0 244:67.0 245:76.0 246:2.0 247:26.0 253:14.0 257:782.0 258:157.0 259:101.0 261:1.0 265:16.0 270:2.0 275:5.0 282:36.0 285:81.0 287:31.0 291:13.0 305:145.0 306:1.0 319:34.0 320:16.0 323:13.0 327:12.0 331:85.0 332:63.0 333:110.0 334:40.0 335:38.0 341:11.0 342:34.0 345:18.0 347:53.0 349:40.0 355:16.0 374:48.0 375:1142.0 376:452.0 377:176.0 378:62.0 386:1.0 388:1.0 390:6.0 402:5.0 403:25.0 406:11.0 412:7.0 416:10.0 419:1.0 422:4.0 425:2.0 445:5.0 449:14.0 461:5.0 464:9.0 470:13.0 154035 JPAUCQAJHLSMQW-XPORZQOISA-N benzylalcohol 280360 165 16321 85:286.0 86:127.0 89:1119.0 90:283.0 91:12035.0 92:977.0 93:220.0 95:661.0 97:48.0 100:35.0 101:41.0 102:3.0 103:566.0 104:194.0 105:1358.0 106:129.0 107:939.0 108:174.0 109:1304.0 110:198.0 111:8.0 116:61.0 119:166.0 120:79.0 121:303.0 122:20.0 123:105.0 127:98.0 130:438.0 131:212.0 132:26.0 133:15.0 134:340.0 135:3194.0 136:474.0 137:541.0 138:60.0 145:240.0 146:84.0 147:687.0 148:91.0 149:1552.0 150:342.0 151:97.0 159:3.0 160:32.0 161:74.0 162:19.0 163:603.0 164:145.0 165:18040.0 166:2808.0 167:734.0 168:44.0 171:37.0 172:2.0 177:110.0 179:59.0 180:5161.0 181:899.0 182:171.0 184:285.0 230:7.0 235:2.0 240:1.0 243:3.0 244:6.0 246:3.0 247:3.0 255:30.0 271:2.0 283:3.0 291:23.0 298:9.0 302:4.0 303:4.0 305:13.0 306:7.0 309:8.0 326:9.0 334:21.0 352:13.0 363:1.0 370:10.0 372:7.0 401:2.0 414:5.0 441:11.0 445:7.0 457:4.0 461:10.0 470:8.0 C01468 2879 IWDCLRJOBJJRNH-UHFFFAOYSA-N oxoproline 485935 156 10 85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0 C01879 7405 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 4923 85:642.0 86:564.0 88:852.0 89:2725.0 90:394.0 91:354.0 92:72.0 93:452.0 95:374.0 99:782.0 100:169.0 101:3135.0 102:7162.0 103:10813.0 104:1629.0 105:3087.0 106:416.0 107:839.0 108:169.0 109:471.0 110:173.0 111:137.0 113:787.0 114:94.0 115:3681.0 116:1325.0 117:6042.0 118:1002.0 119:1067.0 120:91.0 121:33.0 122:65.0 123:314.0 124:97.0 125:300.0 129:68.0 130:184.0 131:11895.0 132:2017.0 133:14362.0 134:1936.0 135:1055.0 136:250.0 137:6022.0 138:535.0 139:6282.0 140:477.0 141:375.0 146:275.0 147:223008.0 148:34909.0 149:18131.0 150:1859.0 151:357.0 152:13.0 153:79.0 154:4.0 159:65.0 163:10.0 165:77.0 167:6803.0 168:578.0 169:6792.0 170:580.0 171:173.0 174:7.0 175:4902.0 176:927.0 177:389.0 178:20.0 180:11.0 181:1.0 184:160.0 185:18.0 190:9140.0 191:1763.0 192:814.0 193:63.0 195:15.0 199:5.0 209:920.0 210:86.0 211:929.0 212:66.0 219:4986.0 220:960.0 221:355.0 222:27.0 483:4.0 C00209 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N orotic acid 586317 254 18492 86:145.0 93:50.0 97:74.0 99:33.0 100:658.0 101:27.0 117:39.0 124:23.0 131:210.0 132:36.0 133:51.0 140:16.0 147:494.0 153:16.0 158:39.0 167:49.0 174:219.0 214:30.0 225:13.0 226:22.0 239:84.0 246:15.0 253:160.0 254:1313.0 255:366.0 256:147.0 257:19.0 269:169.0 270:80.0 271:22.0 282:29.0 298:15.0 313:14.0 328:15.0 336:13.0 356:52.0 357:395.0 358:187.0 359:82.0 360:19.0 371:27.0 372:28.0 397:15.0 400:22.0 407:18.0 432:18.0 446:15.0 457:13.0 464:12.0 C00295 967 PXQPEWDEAKTCGB-UHFFFAOYSA-N oleic acid 779120 339 43 85:2268.0 86:703.0 87:608.0 88:472.0 89:1302.0 90:134.0 91:1987.0 92:342.0 93:2662.0 94:1268.0 95:7406.0 96:10672.0 97:6738.0 98:7712.0 99:1578.0 100:201.0 101:682.0 102:145.0 103:388.0 104:124.0 105:1450.0 106:261.0 107:1323.0 108:726.0 109:3302.0 110:3665.0 111:2689.0 112:1153.0 113:264.0 114:114.0 115:259.0 116:3180.0 117:34280.0 118:3347.0 119:2670.0 120:259.0 121:1238.0 122:553.0 123:2546.0 124:1400.0 125:653.0 126:61.0 127:330.0 129:26514.0 130:2892.0 131:5601.0 132:4641.0 133:2024.0 134:898.0 135:644.0 136:168.0 137:1491.0 138:987.0 139:415.0 140:159.0 141:275.0 142:202.0 143:1451.0 144:206.0 145:8576.0 146:943.0 147:1511.0 148:170.0 149:213.0 151:827.0 152:1151.0 153:234.0 154:47.0 155:918.0 156:310.0 157:692.0 158:287.0 159:631.0 160:183.0 161:319.0 162:97.0 164:78.0 165:470.0 166:763.0 167:319.0 168:163.0 169:647.0 170:262.0 171:1081.0 172:337.0 173:452.0 174:126.0 175:145.0 176:79.0 177:52.0 179:76.0 180:898.0 181:303.0 182:58.0 183:783.0 184:144.0 185:1676.0 186:316.0 187:260.0 188:203.0 189:91.0 193:156.0 194:179.0 195:47.0 197:136.0 198:86.0 199:1920.0 200:406.0 201:419.0 207:221.0 208:138.0 209:65.0 210:58.0 211:118.0 212:33.0 213:348.0 214:33.0 215:70.0 216:51.0 220:148.0 221:285.0 222:992.0 223:267.0 224:53.0 225:109.0 226:28.0 227:283.0 228:72.0 234:37.0 235:184.0 236:165.0 237:75.0 238:17.0 239:44.0 240:37.0 241:360.0 242:97.0 243:19.0 246:56.0 247:42.0 249:36.0 250:32.0 253:76.0 255:153.0 257:96.0 264:771.0 265:203.0 266:33.0 267:29.0 268:18.0 269:43.0 271:84.0 272:125.0 278:27.0 279:26.0 281:20.0 282:44.0 286:49.0 287:26.0 290:25.0 295:87.0 296:44.0 298:52.0 311:77.0 313:36.0 315:30.0 316:19.0 320:13.0 323:37.0 324:21.0 325:60.0 330:38.0 331:31.0 333:6.0 336:31.0 338:215.0 339:3052.0 340:1051.0 341:266.0 344:32.0 346:23.0 348:27.0 352:25.0 353:38.0 354:197.0 355:27.0 356:35.0 357:41.0 365:26.0 372:26.0 373:25.0 375:28.0 376:18.0 378:42.0 379:24.0 380:7.0 383:21.0 388:14.0 392:16.0 396:34.0 397:29.0 399:46.0 400:33.0 403:43.0 405:40.0 406:37.0 411:35.0 429:21.0 430:14.0 433:27.0 453:15.0 454:31.0 455:28.0 456:57.0 457:22.0 459:37.0 460:23.0 465:13.0 469:14.0 484:16.0 493:20.0 496:41.0 497:26.0 499:18.0 500:20.0 C00712 445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N octanol NIST 247010 187 49382 87:1150.0 88:3971.0 89:6838.0 90:728.0 91:2585.0 92:325.0 97:217.0 98:774.0 99:991.0 101:2239.0 103:43678.0 104:4151.0 105:4720.0 106:460.0 107:215.0 109:41.0 110:60.0 111:2305.0 112:2267.0 113:190.0 115:1892.0 121:11.0 129:1278.0 130:152.0 132:334.0 135:127.0 137:61.0 139:27.0 141:38.0 142:1.0 143:1057.0 144:560.0 145:410.0 146:293.0 149:1630.0 153:28.0 157:184.0 158:127.0 159:22.0 160:133.0 161:23.0 165:25.0 171:43.0 173:82.0 174:157.0 176:60.0 177:19.0 187:17295.0 188:2872.0 189:963.0 196:12.0 202:107.0 205:426.0 206:253.0 210:1.0 214:5.0 219:135.0 241:6.0 252:7.0 257:5.0 264:10.0 265:21.0 266:9.0 285:9.0 286:12.0 290:9.0 292:2.0 295:20.0 298:8.0 299:15.0 300:16.0 301:23.0 302:11.0 305:15.0 306:10.0 319:12.0 321:6.0 333:5.0 344:8.0 346:1.0 359:10.0 364:16.0 365:7.0 368:6.0 371:15.0 373:12.0 379:5.0 380:2.0 381:9.0 382:13.0 383:10.0 386:6.0 390:5.0 392:11.0 400:14.0 402:2.0 406:8.0 407:15.0 409:5.0 411:15.0 413:7.0 422:19.0 437:17.0 439:13.0 448:3.0 457:10.0 459:9.0 460:6.0 467:20.0 476:6.0 481:21.0 499:5.0 500:15.0 KBPLFHHGFOOTCA-UHFFFAOYSA-N nicotinic acid 353934 180 4939 85:4579.0 86:223.0 88:8.0 90:142.0 98:8.0 99:693.0 100:10.0 101:9.0 105:21.0 106:2144.0 107:301.0 110:168.0 111:102.0 112:155.0 113:493.0 114:7.0 126:118.0 130:94.0 134:346.0 136:1703.0 137:192.0 138:3.0 140:51.0 155:100.0 161:16.0 169:48.0 180:2720.0 181:403.0 182:76.0 184:62.0 185:26.0 195:29.0 211:96.0 228:204.0 299:269.0 395:1.0 C00253 938 PVNIIMVLHYAWGP-UHFFFAOYSA-N N-methylalanine 286855 130 35 86:72.0 87:70.0 88:60.0 95:172.0 96:100.0 97:101.0 98:310.0 100:1409.0 101:515.0 103:438.0 109:19.0 112:26.0 113:30.0 114:381.0 115:214.0 116:41.0 117:123.0 119:88.0 125:26.0 127:344.0 128:166.0 129:205.0 130:17910.0 131:2153.0 132:165.0 133:555.0 137:14.0 141:36.0 142:98.0 143:94.0 144:50.0 145:44.0 146:118.0 147:859.0 148:610.0 149:322.0 150:27.0 151:15.0 152:21.0 154:24.0 158:64.0 162:20.0 163:27.0 164:14.0 165:25.0 168:24.0 172:33.0 174:45.0 177:20.0 178:17.0 180:44.0 182:31.0 187:154.0 192:20.0 196:24.0 199:43.0 204:248.0 205:113.0 213:46.0 214:35.0 215:37.0 216:38.0 217:32.0 218:92.0 219:14.0 220:61.0 225:21.0 238:29.0 254:19.0 255:16.0 258:25.0 260:29.0 261:10.0 264:19.0 267:40.0 272:22.0 273:17.0 274:29.0 276:17.0 278:37.0 279:29.0 280:37.0 282:26.0 284:14.0 285:16.0 289:11.0 292:18.0 294:23.0 295:39.0 297:32.0 298:10.0 299:36.0 300:29.0 302:15.0 303:11.0 305:39.0 308:44.0 309:38.0 311:28.0 312:26.0 313:38.0 314:25.0 315:39.0 316:34.0 317:35.0 318:28.0 320:46.0 321:28.0 322:16.0 323:22.0 324:43.0 325:28.0 329:34.0 330:36.0 331:39.0 332:49.0 333:24.0 334:24.0 336:31.0 337:31.0 338:21.0 339:19.0 342:26.0 346:17.0 348:25.0 350:32.0 351:43.0 352:19.0 354:25.0 357:29.0 358:23.0 360:24.0 361:28.0 364:22.0 365:34.0 366:28.0 370:43.0 372:41.0 374:27.0 375:7.0 376:46.0 377:36.0 381:33.0 384:26.0 385:23.0 387:26.0 388:40.0 389:15.0 391:25.0 393:15.0 394:24.0 395:42.0 397:37.0 398:29.0 399:22.0 400:41.0 401:34.0 402:15.0 403:37.0 404:17.0 405:23.0 406:26.0 407:18.0 408:36.0 409:24.0 410:31.0 411:40.0 412:27.0 414:22.0 415:27.0 416:17.0 417:41.0 418:25.0 419:21.0 420:40.0 421:35.0 422:15.0 423:30.0 428:33.0 429:29.0 430:9.0 431:24.0 433:46.0 434:11.0 440:8.0 441:19.0 442:23.0 445:6.0 446:35.0 448:41.0 449:22.0 450:23.0 452:34.0 454:49.0 455:36.0 457:23.0 459:40.0 464:7.0 465:23.0 467:45.0 469:33.0 470:10.0 471:17.0 472:33.0 474:33.0 475:37.0 477:33.0 479:36.0 480:42.0 481:10.0 482:39.0 484:19.0 485:25.0 486:18.0 488:26.0 489:13.0 492:8.0 495:30.0 497:14.0 C02721 5288725 GDFAOVXKHJXLEI-VKHMYHEASA-N N-carbamylglutamate 651275 257 31579 85:444.0 86:356.0 87:75.0 88:49.0 89:402.0 90:65.0 91:36.0 94:105.0 95:68.0 97:120.0 98:161.0 99:285.0 100:1587.0 101:506.0 102:225.0 104:30.0 105:120.0 106:9.0 107:51.0 111:88.0 112:137.0 113:218.0 114:194.0 115:122.0 116:276.0 117:663.0 118:50.0 119:162.0 121:22.0 122:5.0 123:62.0 124:2.0 125:34.0 127:425.0 128:75.0 129:844.0 130:79.0 131:492.0 132:93.0 133:678.0 134:230.0 135:61.0 138:8.0 139:18.0 140:127.0 141:77.0 142:134.0 143:246.0 144:1.0 146:12.0 147:3313.0 148:264.0 149:469.0 154:31.0 155:110.0 156:417.0 157:245.0 158:61.0 159:87.0 161:56.0 163:44.0 164:2.0 166:43.0 167:29.0 168:44.0 169:232.0 170:20.0 171:36.0 172:130.0 173:145.0 174:379.0 175:126.0 177:68.0 179:92.0 181:29.0 183:295.0 184:115.0 185:15.0 186:1.0 188:59.0 189:266.0 192:23.0 194:11.0 197:29.0 198:41.0 200:8.0 201:77.0 202:10.0 203:57.0 204:302.0 205:104.0 206:76.0 207:27.0 213:16.0 214:155.0 215:54.0 217:1021.0 218:218.0 219:140.0 222:18.0 226:21.0 227:12.0 228:34.0 229:295.0 230:1114.0 231:168.0 232:95.0 233:45.0 238:7.0 239:27.0 241:97.0 242:59.0 243:252.0 244:132.0 245:73.0 246:22.0 247:6.0 250:11.0 252:33.0 255:98.0 256:119.0 257:2356.0 258:584.0 259:243.0 260:35.0 261:12.0 262:42.0 263:7.0 267:161.0 268:39.0 270:17.0 271:41.0 272:5.0 275:9.0 277:12.0 283:48.0 285:74.0 286:12.0 289:12.0 292:11.0 293:7.0 294:5.0 300:47.0 301:29.0 303:75.0 304:12.0 305:47.0 306:1.0 308:18.0 309:48.0 314:20.0 317:18.0 319:86.0 321:25.0 322:9.0 324:33.0 327:4.0 328:3.0 329:17.0 330:12.0 331:73.0 332:88.0 333:25.0 334:47.0 336:10.0 337:42.0 344:66.0 346:48.0 347:8.0 350:9.0 351:11.0 352:5.0 354:8.0 358:12.0 362:21.0 365:18.0 366:33.0 370:14.0 371:34.0 372:28.0 373:469.0 374:205.0 375:78.0 376:11.0 377:21.0 380:7.0 382:1.0 385:2.0 386:1.0 387:27.0 388:362.0 389:153.0 390:62.0 391:10.0 396:4.0 401:11.0 402:6.0 408:8.0 410:16.0 411:5.0 418:8.0 420:18.0 421:3.0 424:11.0 428:3.0 431:5.0 434:2.0 437:5.0 441:11.0 443:22.0 445:17.0 454:3.0 456:1.0 466:6.0 467:19.0 468:8.0 472:5.0 473:7.0 481:2.0 483:16.0 484:1.0 485:1.0 492:33.0 494:19.0 496:8.0 498:1.0 499:2.0 C05829 121396 LCQLHJZYVOQKHU-VKHMYHEASA-N N-acetylputrescine 595523 174 87301 85:3862.0 86:56152.0 87:6678.0 88:3311.0 89:518.0 90:72.0 93:1.0 94:49.0 95:146.0 96:2586.0 97:481.0 98:2104.0 99:2411.0 100:32618.0 101:5452.0 102:5394.0 103:1640.0 104:582.0 105:212.0 109:26.0 110:423.0 111:415.0 112:6397.0 113:2161.0 114:2504.0 115:2578.0 116:5494.0 117:3889.0 118:1034.0 119:497.0 120:23.0 122:1872.0 123:114.0 124:123.0 125:23.0 126:826.0 127:360.0 128:3154.0 129:1963.0 130:9631.0 131:4641.0 132:3486.0 133:2776.0 134:455.0 135:160.0 139:28.0 140:331.0 141:613.0 142:6290.0 143:1310.0 144:3739.0 145:1639.0 146:5636.0 147:13712.0 148:2387.0 149:1249.0 150:95.0 151:52.0 152:95.0 153:178.0 154:87.0 155:227.0 156:530.0 157:148.0 158:1426.0 159:362.0 160:399.0 161:186.0 162:42.0 163:8.0 165:15.0 166:12.0 168:58.0 169:390.0 170:933.0 171:440.0 172:2411.0 173:4506.0 174:103273.0 175:19468.0 176:9854.0 177:1238.0 178:270.0 182:6.0 183:119.0 184:176.0 185:326.0 186:440.0 187:142.0 188:125.0 189:62.0 190:98.0 191:80.0 197:212.0 198:27.0 199:52.0 200:332.0 201:5345.0 202:1116.0 203:326.0 207:1.0 212:49.0 214:40.0 215:108.0 216:456.0 217:2863.0 218:1472.0 219:315.0 220:28.0 232:173.0 233:18.0 241:2.0 243:188.0 244:13.0 245:25.0 257:29.0 259:3514.0 260:786.0 261:233.0 274:261.0 275:41.0 450:12.0 451:2.0 453:7.0 C02714 122356 KLZGKIDSEJWEDW-UHFFFAOYSA-N N-acetylmannosamine 722897 319 14817 85:4.0 86:39.0 87:791.0 88:39.0 89:233.0 90:24.0 91:8.0 92:15.0 93:43.0 94:13.0 95:18.0 96:9.0 97:4.0 98:45.0 99:101.0 100:46.0 101:79.0 102:5.0 103:418.0 104:33.0 105:43.0 106:8.0 107:21.0 108:29.0 109:20.0 110:98.0 111:30.0 112:44.0 113:62.0 114:48.0 115:13.0 116:132.0 117:365.0 118:46.0 119:28.0 120:11.0 121:28.0 122:10.0 123:17.0 124:10.0 125:23.0 127:3.0 128:48.0 129:623.0 130:79.0 131:125.0 132:19.0 133:130.0 134:37.0 135:12.0 137:45.0 138:37.0 139:21.0 141:55.0 142:23.0 143:53.0 144:48.0 145:8.0 146:46.0 147:722.0 148:115.0 149:91.0 150:39.0 151:6.0 152:9.0 153:41.0 154:25.0 155:19.0 156:8.0 157:144.0 158:79.0 159:15.0 160:23.0 161:9.0 162:17.0 163:40.0 164:21.0 165:12.0 166:9.0 167:27.0 168:15.0 169:22.0 170:33.0 171:92.0 172:37.0 173:183.0 174:53.0 175:28.0 176:24.0 177:16.0 178:9.0 179:4.0 180:12.0 181:3.0 182:4.0 183:22.0 184:21.0 185:18.0 186:22.0 187:17.0 188:4.0 189:56.0 190:25.0 192:15.0 193:8.0 194:6.0 195:16.0 196:11.0 197:23.0 199:5.0 200:38.0 201:38.0 202:287.0 203:56.0 205:312.0 206:45.0 207:16.0 208:1.0 209:7.0 210:10.0 211:25.0 212:22.0 213:66.0 214:10.0 215:10.0 216:9.0 217:119.0 218:45.0 219:13.0 220:17.0 222:16.0 224:3.0 225:8.0 226:13.0 227:17.0 228:12.0 229:39.0 230:7.0 231:78.0 232:24.0 233:16.0 234:6.0 235:17.0 236:4.0 237:4.0 238:19.0 239:27.0 240:9.0 241:2.0 242:20.0 243:79.0 244:31.0 245:20.0 246:18.0 247:12.0 249:19.0 250:6.0 251:8.0 252:14.0 253:23.0 254:21.0 255:22.0 256:11.0 257:10.0 258:19.0 259:4.0 260:8.0 261:14.0 262:19.0 263:23.0 264:1.0 265:1.0 268:7.0 269:17.0 270:18.0 271:4.0 272:9.0 273:21.0 274:80.0 275:31.0 276:14.0 277:8.0 278:7.0 279:12.0 280:9.0 281:20.0 282:17.0 283:9.0 284:7.0 285:9.0 287:25.0 288:8.0 289:21.0 290:14.0 291:6.0 292:24.0 294:13.0 295:25.0 297:5.0 298:19.0 300:15.0 301:22.0 302:23.0 303:8.0 304:5.0 305:7.0 306:1.0 307:15.0 308:6.0 309:7.0 310:9.0 311:18.0 313:13.0 314:3.0 315:23.0 317:10.0 318:17.0 319:140.0 320:38.0 321:37.0 322:6.0 323:8.0 325:23.0 326:26.0 328:2.0 332:12.0 333:50.0 334:27.0 335:25.0 336:4.0 338:3.0 339:28.0 341:22.0 342:2.0 343:3.0 344:15.0 345:9.0 346:6.0 347:25.0 348:17.0 349:10.0 350:15.0 351:10.0 352:5.0 353:13.0 354:17.0 355:6.0 357:4.0 358:7.0 360:28.0 362:2.0 363:20.0 364:15.0 365:9.0 367:10.0 368:13.0 369:14.0 370:2.0 371:15.0 372:13.0 373:12.0 374:18.0 375:2.0 376:1.0 377:13.0 378:3.0 379:13.0 380:4.0 381:11.0 382:10.0 385:13.0 386:6.0 387:22.0 388:13.0 389:20.0 390:13.0 391:1.0 392:3.0 393:6.0 394:11.0 395:5.0 396:9.0 397:3.0 398:1.0 399:3.0 403:6.0 405:9.0 406:2.0 407:17.0 408:6.0 409:23.0 410:11.0 411:12.0 412:14.0 413:21.0 414:10.0 415:15.0 416:6.0 417:2.0 418:10.0 419:6.0 420:2.0 421:4.0 422:6.0 423:2.0 424:9.0 425:3.0 426:12.0 427:1.0 428:11.0 429:3.0 430:22.0 431:9.0 432:13.0 433:12.0 435:6.0 436:6.0 437:9.0 438:19.0 439:1.0 440:4.0 441:7.0 442:2.0 444:16.0 445:13.0 446:11.0 447:11.0 449:13.0 450:2.0 451:10.0 452:6.0 453:8.0 454:26.0 456:13.0 457:9.0 458:25.0 460:8.0 461:12.0 462:6.0 463:19.0 464:11.0 465:5.0 466:10.0 467:6.0 468:3.0 469:2.0 470:13.0 471:7.0 472:13.0 473:10.0 474:4.0 475:2.0 476:7.0 477:4.0 478:4.0 479:8.0 480:13.0 481:6.0 483:14.0 484:3.0 485:15.0 486:10.0 488:3.0 489:5.0 490:16.0 491:20.0 493:10.0 494:10.0 496:21.0 497:3.0 498:4.0 499:19.0 500:4.0 C00645 439281 OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-acetylglutamate 477776 158 84199 85:10633.0 86:1766.0 87:340.0 88:66.0 89:264.0 91:59.0 92:20.0 93:282.0 94:160.0 98:705.0 100:1546.0 101:446.0 102:383.0 103:4101.0 104:400.0 105:111.0 108:18.0 112:715.0 114:1204.0 115:585.0 116:5630.0 117:66.0 118:193.0 121:46.0 123:57.0 124:253.0 126:24.0 128:469.0 129:1054.0 130:3040.0 131:379.0 135:39.0 136:15.0 138:9.0 140:5548.0 141:3.0 142:1504.0 146:90.0 147:283.0 148:17.0 149:48.0 151:3.0 153:333.0 154:77.0 155:5960.0 156:4662.0 157:11837.0 158:14742.0 160:157.0 163:13.0 165:3.0 168:61.0 169:202.0 170:90.0 171:2995.0 172:191.0 173:24.0 175:2.0 176:2.0 177:2.0 178:1.0 179:1.0 181:73.0 184:52.0 186:7763.0 187:1074.0 188:284.0 189:15.0 191:6.0 192:1.0 193:1.0 197:115.0 199:47.0 200:7.0 201:175.0 202:7.0 204:21.0 205:18.0 206:2.0 207:1.0 209:1.0 211:70.0 221:8.0 222:1.0 227:542.0 228:59.0 235:5.0 236:1.0 237:1.0 244:8.0 253:3.0 262:2.0 266:9.0 268:3.0 290:1.0 293:3.0 294:1.0 307:2.0 308:2.0 334:8.0 335:2.0 371:5.0 392:12.0 423:4.0 454:14.0 469:2.0 471:1.0 C00624 70914 RFMMMVDNIPUKGG-YFKPBYRVSA-N N-acetylaspartic acid 548028 158 4081 85:424.0 86:274.0 87:183.0 88:123.0 93:100.0 94:61.0 95:123.0 98:237.0 99:211.0 100:820.0 101:420.0 102:186.0 103:219.0 104:72.0 107:36.0 109:95.0 110:133.0 111:191.0 112:302.0 113:107.0 114:107.0 115:220.0 116:1962.0 117:4292.0 118:543.0 119:205.0 120:45.0 121:29.0 123:35.0 124:18.0 128:132.0 129:1942.0 130:860.0 131:1103.0 132:1033.0 133:678.0 134:131.0 135:58.0 137:52.0 138:25.0 139:83.0 141:46.0 142:642.0 143:109.0 144:1199.0 145:624.0 146:252.0 147:1572.0 148:266.0 149:297.0 151:35.0 155:93.0 156:56.0 157:132.0 158:3465.0 159:580.0 160:1711.0 161:203.0 162:102.0 163:31.0 166:17.0 167:26.0 170:34.0 171:110.0 172:201.0 173:129.0 174:83.0 179:19.0 184:139.0 185:132.0 186:262.0 187:147.0 201:162.0 202:982.0 203:136.0 204:70.0 207:49.0 214:212.0 215:44.0 216:38.0 217:182.0 222:28.0 227:15.0 228:17.0 229:99.0 230:19.0 232:51.0 233:19.0 234:40.0 235:17.0 236:14.0 242:21.0 245:363.0 246:110.0 247:42.0 251:20.0 253:25.0 254:20.0 255:19.0 257:566.0 258:149.0 259:66.0 262:25.0 263:36.0 265:28.0 266:28.0 271:16.0 272:24.0 273:14.0 274:14.0 275:127.0 276:121.0 279:26.0 283:20.0 285:18.0 287:39.0 292:20.0 297:17.0 298:16.0 300:31.0 304:317.0 309:24.0 311:29.0 319:21.0 321:12.0 326:19.0 327:27.0 328:17.0 329:21.0 331:14.0 332:24.0 335:39.0 338:13.0 342:20.0 344:20.0 345:12.0 346:20.0 348:16.0 350:21.0 351:22.0 354:35.0 356:22.0 357:25.0 359:21.0 360:22.0 361:30.0 362:28.0 363:17.0 367:14.0 369:32.0 370:21.0 374:31.0 377:32.0 378:26.0 380:24.0 382:30.0 386:17.0 389:13.0 390:19.0 395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0 C01042 65065 OTCCIMWXFLJLIA-BYPYZUCNSA-N N-acetyl-D-hexosamine 746341 319 1674 85:448.0 86:230.0 88:655.0 89:9641.0 90:778.0 99:345.0 100:2544.0 101:2131.0 102:964.0 103:45456.0 104:4561.0 105:1970.0 106:10.0 113:655.0 114:2492.0 115:766.0 116:104.0 117:11596.0 118:1129.0 119:1434.0 126:279.0 127:100.0 128:346.0 129:15183.0 130:2624.0 131:3200.0 133:18066.0 134:1988.0 135:689.0 140:72.0 141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0 C03878 24139 OVRNDRQMDRJTHS-FMDGEEDCSA-N N-acetyl-D-galactosamine 723255 202 110343 85:627.0 86:261.0 87:21356.0 88:1373.0 89:5326.0 90:130.0 91:161.0 95:237.0 96:68.0 97:1088.0 98:343.0 99:1634.0 100:2143.0 101:1471.0 102:1075.0 103:9375.0 104:938.0 105:1028.0 107:87.0 108:134.0 109:278.0 111:454.0 112:509.0 113:954.0 114:629.0 115:703.0 116:3570.0 117:10573.0 118:1265.0 119:647.0 120:158.0 122:136.0 123:291.0 124:123.0 125:136.0 126:277.0 127:331.0 128:962.0 129:16447.0 130:3216.0 131:3281.0 132:1286.0 133:6166.0 134:438.0 135:149.0 137:248.0 138:58.0 140:42.0 141:1434.0 142:316.0 143:1702.0 144:1107.0 145:329.0 146:190.0 147:18808.0 148:3552.0 149:2323.0 150:140.0 153:893.0 154:952.0 155:488.0 157:4243.0 158:2100.0 159:570.0 161:55.0 162:41.0 163:384.0 165:121.0 166:88.0 168:313.0 169:675.0 170:704.0 171:2653.0 173:5548.0 174:1158.0 175:84.0 177:135.0 178:16.0 180:14.0 184:226.0 185:748.0 186:872.0 187:280.0 189:1900.0 190:477.0 191:510.0 192:134.0 194:27.0 195:343.0 196:241.0 197:149.0 198:137.0 200:810.0 201:588.0 202:8508.0 203:1305.0 204:1920.0 205:8310.0 206:1430.0 207:844.0 208:107.0 209:162.0 210:301.0 211:207.0 212:393.0 213:1335.0 214:244.0 215:230.0 216:103.0 217:3185.0 221:188.0 222:38.0 223:133.0 225:171.0 226:20.0 227:304.0 228:120.0 229:833.0 230:291.0 231:1428.0 232:218.0 233:43.0 234:15.0 236:26.0 237:189.0 238:319.0 239:97.0 241:36.0 242:96.0 243:2060.0 244:493.0 245:223.0 246:329.0 247:92.0 248:39.0 250:54.0 252:13.0 253:29.0 254:40.0 255:338.0 256:115.0 257:45.0 258:71.0 259:77.0 260:19.0 261:49.0 262:19.0 263:25.0 264:23.0 265:53.0 269:302.0 270:80.0 271:28.0 274:1973.0 275:432.0 276:56.0 278:116.0 283:50.0 284:72.0 285:249.0 286:96.0 288:22.0 289:54.0 290:12.0 292:45.0 294:13.0 296:39.0 297:25.0 298:23.0 299:96.0 300:113.0 301:114.0 302:78.0 303:151.0 304:65.0 305:209.0 306:51.0 307:88.0 309:26.0 310:14.0 311:23.0 312:72.0 313:43.0 314:41.0 315:18.0 316:12.0 317:19.0 318:21.0 319:3357.0 320:887.0 321:437.0 322:81.0 323:22.0 327:146.0 330:24.0 332:42.0 333:1104.0 334:367.0 335:137.0 336:46.0 341:33.0 342:63.0 344:11.0 345:138.0 346:33.0 347:35.0 352:28.0 354:15.0 357:18.0 358:46.0 361:21.0 365:47.0 366:40.0 374:25.0 375:12.0 376:25.0 377:19.0 379:14.0 390:42.0 391:20.0 392:54.0 401:37.0 402:58.0 406:30.0 410:21.0 411:15.0 412:27.0 419:27.0 421:31.0 424:15.0 425:76.0 426:5.0 428:29.0 429:19.0 430:19.0 431:22.0 432:37.0 433:33.0 434:33.0 435:67.0 436:39.0 438:36.0 439:35.0 440:13.0 441:13.0 442:48.0 444:16.0 446:25.0 447:21.0 451:23.0 452:30.0 453:13.0 454:20.0 457:13.0 460:44.0 462:29.0 464:52.0 466:13.0 470:20.0 471:28.0 480:23.0 481:24.0 482:12.0 487:17.0 490:29.0 491:15.0 495:12.0 498:12.0 methylmaleic acid 418804 259 18026 85:31.0 86:43.0 87:102.0 89:20.0 95:378.0 97:5030.0 98:1678.0 99:1324.0 100:368.0 101:156.0 102:3.0 103:604.0 107:197.0 108:84.0 109:67.0 111:25.0 112:1290.0 113:275.0 114:181.0 115:225.0 116:191.0 117:994.0 120:3.0 122:2195.0 123:57.0 124:1.0 125:65.0 126:1.0 127:1395.0 130:76.0 131:934.0 132:22.0 133:2679.0 134:1180.0 140:595.0 141:2286.0 142:1066.0 143:47.0 144:236.0 147:31662.0 148:3930.0 149:3502.0 150:661.0 151:125.0 152:4.0 153:3.0 156:369.0 157:1302.0 158:3.0 159:43.0 160:83.0 163:23.0 166:43.0 169:1033.0 170:105.0 171:289.0 172:25.0 173:122.0 174:21.0 176:3.0 178:5.0 180:34.0 182:6.0 183:35.0 184:20128.0 185:3305.0 186:826.0 187:72.0 191:317.0 192:135.0 198:52.0 199:217.0 200:55.0 213:306.0 215:360.0 216:84.0 224:43.0 227:4.0 229:66.0 230:2.0 231:822.0 232:220.0 235:4.0 241:6.0 244:17.0 246:2.0 247:17.0 253:4.0 254:2.0 257:16.0 258:4.0 259:10445.0 260:2405.0 261:996.0 262:56.0 263:21.0 268:4.0 269:2.0 270:2.0 274:143.0 289:1.0 290:3.0 291:1.0 292:11.0 293:3.0 298:6.0 304:7.0 306:16.0 324:13.0 325:1.0 345:65.0 367:1.0 369:1.0 372:1.0 377:7.0 378:1.0 381:10.0 388:10.0 402:10.0 451:12.0 464:3.0 497:14.0 C02226 643798 HNEGQIOMVPPMNR-IHWYPQMZSA-N methionine 483560 176 45 86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 102:175.0 103:199.0 104:109.0 105:441.0 107:31.0 114:409.0 115:107.0 117:136.0 118:21.0 122:14.0 128:6524.0 129:603.0 130:496.0 131:1184.0 132:354.0 134:118.0 144:59.0 145:49.0 146:97.0 147:486.0 148:243.0 149:200.0 151:51.0 159:53.0 160:202.0 161:47.0 162:43.0 163:30.0 164:16.0 172:30.0 174:90.0 175:14.0 176:5168.0 177:722.0 178:375.0 179:63.0 181:18.0 184:26.0 187:28.0 188:179.0 189:50.0 192:17.0 195:32.0 200:36.0 202:297.0 203:128.0 204:26.0 206:36.0 218:197.0 219:341.0 220:144.0 221:12.0 232:121.0 243:25.0 250:223.0 251:39.0 252:28.0 257:15.0 266:26.0 270:19.0 277:18.0 278:32.0 279:13.0 285:24.0 292:16.0 293:161.0 295:33.0 301:18.0 305:14.0 307:18.0 308:14.0 322:26.0 331:18.0 351:27.0 357:13.0 375:33.0 462:14.0 477:15.0 C00073 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N maltose 946601 204 1979 85:18.0 86:40.0 87:38.0 89:640.0 90:50.0 94:3.0 95:51.0 96:226.0 97:52.0 98:60.0 99:10.0 100:262.0 101:31.0 102:157.0 103:2571.0 104:171.0 105:231.0 108:7.0 109:86.0 111:17.0 112:13.0 113:130.0 114:62.0 116:82.0 117:1560.0 118:98.0 119:98.0 125:5.0 127:10.0 128:39.0 129:1849.0 130:331.0 131:223.0 132:24.0 133:813.0 134:81.0 140:25.0 141:77.0 142:107.0 143:428.0 145:58.0 147:3256.0 148:427.0 149:324.0 150:26.0 151:72.0 153:172.0 154:645.0 155:415.0 156:509.0 157:424.0 158:111.0 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323:779.0 324:199.0 326:11.0 327:15.0 331:13.0 333:103.0 335:325.0 336:60.0 337:52.0 338:133.0 339:61.0 347:48.0 348:564.0 349:219.0 350:68.0 351:53.0 361:52.0 362:25.0 363:184.0 364:62.0 366:9.0 377:55.0 379:48.0 394:15.0 395:329.0 396:139.0 397:11.0 424:12.0 437:5.0 452:49.0 453:187.0 454:90.0 465:36.0 466:74.0 467:21.0 468:21.0 469:23.0 C00294 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N indoxyl sulfate 577333 277 31543 85:106.0 86:115.0 87:397.0 89:367.0 90:218.0 91:314.0 92:133.0 93:435.0 95:66.0 98:81.0 102:189.0 103:726.0 104:409.0 105:728.0 106:257.0 107:328.0 108:72.0 109:26.0 110:29.0 114:22.0 115:197.0 116:67.0 118:213.0 119:1492.0 120:307.0 121:100.0 128:66.0 129:195.0 130:1028.0 131:317.0 132:529.0 133:648.0 134:1668.0 135:299.0 136:94.0 138:1.0 142:21.0 143:214.0 144:213.0 145:375.0 146:681.0 150:37.0 156:65.0 158:243.0 159:64.0 160:354.0 161:126.0 162:1020.0 163:2413.0 164:307.0 165:63.0 169:8.0 170:170.0 171:46.0 172:235.0 173:40.0 174:617.0 175:87.0 176:53.0 177:160.0 178:32.0 179:39.0 184:149.0 186:216.0 187:107.0 188:601.0 189:211.0 190:87.0 193:28.0 195:1.0 200:60.0 202:1265.0 203:406.0 204:847.0 205:1350.0 206:248.0 216:47.0 218:165.0 219:34.0 220:13.0 230:38.0 232:665.0 233:164.0 234:372.0 235:95.0 236:20.0 246:854.0 247:352.0 248:104.0 256:23.0 260:28.0 262:874.0 263:224.0 264:61.0 276:1647.0 277:9099.0 278:2627.0 279:1013.0 280:140.0 281:13.0 294:5.0 338:4.0 353:1.0 383:5.0 395:2.0 10258 BXFFHSIDQOFMLE-UHFFFAOYSA-N indole-3-lactate 764586 202 724 88:69.0 93:61.0 95:49.0 102:117.0 104:35.0 109:35.0 112:18.0 116:72.0 117:141.0 119:48.0 124:41.0 129:278.0 133:172.0 135:26.0 136:22.0 137:31.0 140:24.0 142:37.0 143:39.0 144:38.0 145:47.0 147:362.0 148:87.0 149:117.0 151:18.0 156:56.0 158:20.0 160:37.0 162:39.0 164:15.0 165:27.0 169:26.0 170:56.0 173:22.0 181:25.0 182:31.0 183:24.0 184:33.0 185:30.0 186:21.0 188:34.0 194:24.0 195:23.0 200:39.0 202:2957.0 203:478.0 204:218.0 214:31.0 217:41.0 220:30.0 242:32.0 252:20.0 260:18.0 272:22.0 300:18.0 301:20.0 303:17.0 311:13.0 325:17.0 334:14.0 341:44.0 344:30.0 345:23.0 346:24.0 349:23.0 352:18.0 355:29.0 356:19.0 360:19.0 366:22.0 367:24.0 369:21.0 371:36.0 372:18.0 373:55.0 376:30.0 377:20.0 379:34.0 405:13.0 406:41.0 407:23.0 417:17.0 421:52.0 423:19.0 425:23.0 438:24.0 445:20.0 455:24.0 462:29.0 464:16.0 466:29.0 468:32.0 472:28.0 475:25.0 491:23.0 498:23.0 C02043 92904 XGILAAMKEQUXLS-UHFFFAOYSA-N indole-3-acetate 684929 202 69 85:142.0 87:38.0 89:42.0 91:40.0 100:21.0 101:105.0 102:208.0 105:43.0 115:43.0 116:34.0 119:53.0 121:26.0 128:130.0 129:377.0 130:199.0 131:197.0 133:47.0 145:101.0 148:147.0 157:44.0 160:50.0 161:30.0 167:14.0 169:17.0 170:37.0 172:34.0 174:29.0 184:57.0 186:179.0 187:57.0 200:136.0 201:41.0 202:3519.0 203:606.0 204:162.0 217:45.0 226:14.0 228:28.0 276:55.0 319:239.0 320:67.0 321:16.0 330:17.0 331:20.0 335:20.0 356:23.0 376:13.0 475:14.0 C00954 802 SEOVTRFCIGRIMH-UHFFFAOYSA-N hypoxanthine 619128 265 1663 85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0 C00262 790 FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxyproline dipeptide NIST 879596 156 12279 85:108.0 89:442.0 90:929.0 91:7042.0 92:694.0 95:17.0 98:75.0 104:67.0 107:625.0 108:53.0 110:1059.0 112:106.0 113:27.0 114:85.0 115:1214.0 116:1135.0 117:310.0 118:765.0 120:53.0 126:133.0 128:728.0 129:265.0 130:402.0 131:480.0 133:5.0 139:185.0 140:303.0 141:15.0 142:112.0 144:931.0 145:21.0 146:309.0 148:383.0 149:410.0 155:1421.0 156:7231.0 157:1158.0 158:899.0 159:77.0 160:331.0 161:34.0 170:7.0 171:8.0 172:8.0 173:679.0 174:195.0 175:511.0 176:23.0 182:22.0 183:177.0 186:94.0 188:174.0 189:76.0 190:51.0 192:336.0 193:85.0 198:3.0 199:119.0 200:103.0 201:281.0 202:199.0 203:129.0 206:41.0 208:637.0 209:172.0 210:95.0 215:17.0 216:64.0 217:27.0 218:57.0 221:219.0 222:6.0 223:143.0 226:2.0 227:152.0 228:60.0 229:120.0 230:628.0 231:120.0 232:163.0 234:293.0 235:78.0 236:63.0 237:9.0 257:15.0 258:120.0 259:48.0 260:96.0 262:15.0 265:374.0 268:67.0 272:144.0 273:141.0 274:87.0 275:108.0 276:36.0 277:35.0 278:414.0 282:61.0 289:150.0 290:25.0 291:1179.0 292:222.0 296:24.0 297:32.0 301:17.0 303:25.0 307:15.0 313:11.0 317:509.0 318:211.0 319:41.0 329:31.0 332:3.0 341:107.0 342:4.0 343:57.0 350:8.0 355:8.0 356:33.0 357:58.0 375:15.0 376:63.0 379:7.0 385:13.0 393:97.0 394:1.0 399:84.0 401:27.0 408:4.0 426:13.0 428:7.0 429:44.0 430:34.0 431:11.0 433:17.0 448:10.0 461:25.0 469:3.0 472:4.0 475:12.0 488:1.0 490:34.0 hydroxylamine 253158 146 4211 85:497.0 86:2803.0 87:818.0 88:210.0 89:444.0 90:52.0 99:143.0 100:1769.0 101:310.0 102:90.0 103:289.0 113:392.0 114:359.0 115:278.0 116:400.0 117:769.0 118:165.0 119:4073.0 120:347.0 121:246.0 130:2689.0 131:1261.0 132:534.0 133:5379.0 134:778.0 135:325.0 140:17.0 144:46.0 145:193.0 146:4483.0 147:2330.0 148:211.0 160:124.0 161:218.0 171:38.0 172:25.0 177:32.0 178:25.0 187:27.0 188:34.0 204:99.0 205:14.0 220:16.0 238:19.0 245:26.0 249:706.0 250:159.0 365:11.0 384:23.0 426:18.0 C00192 787 AVXURJPOCDRRFD-UHFFFAOYSA-N histidine 663790 154 150 85:2111.0 91:78.0 92:216.0 93:168.0 96:546.0 97:628.0 98:534.0 99:1060.0 100:5400.0 104:467.0 105:300.0 106:130.0 110:273.0 112:1060.0 113:608.0 116:436.0 117:2105.0 118:701.0 119:507.0 120:167.0 122:47.0 125:129.0 126:813.0 127:915.0 128:1600.0 129:1815.0 130:896.0 131:728.0 132:1925.0 133:1640.0 134:509.0 135:105.0 136:198.0 137:126.0 138:252.0 139:546.0 141:244.0 143:889.0 145:717.0 148:542.0 149:263.0 150:38.0 151:607.0 152:194.0 153:664.0 154:30947.0 155:6332.0 160:721.0 161:329.0 165:96.0 166:687.0 167:138.0 169:155.0 170:104.0 171:258.0 172:403.0 173:391.0 174:2337.0 178:125.0 180:68.0 181:111.0 182:540.0 183:136.0 184:149.0 187:157.0 188:31.0 189:362.0 190:276.0 192:81.0 194:20.0 195:50.0 196:55.0 197:30.0 199:112.0 200:914.0 201:416.0 203:251.0 206:101.0 208:68.0 216:264.0 218:1354.0 220:343.0 222:47.0 223:34.0 224:54.0 225:13.0 226:278.0 227:144.0 234:80.0 235:42.0 238:755.0 240:183.0 241:204.0 242:89.0 243:135.0 246:131.0 247:62.0 250:22.0 254:3323.0 255:999.0 256:483.0 261:49.0 262:65.0 263:70.0 264:76.0 265:21.0 266:222.0 267:68.0 269:87.0 270:34.0 272:90.0 274:280.0 275:123.0 283:30.0 284:27.0 288:42.0 290:29.0 291:53.0 292:26.0 295:33.0 296:33.0 299:251.0 302:122.0 303:67.0 312:40.0 313:55.0 321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0 C00135 6274 HNDVDQJCIGZPNO-YFKPBYRVSA-N hexuronic acid 667373 160 4554 85:209.0 86:138.0 88:682.0 89:1276.0 90:42.0 91:290.0 92:40.0 93:62.0 95:157.0 97:343.0 98:187.0 99:94.0 100:117.0 101:506.0 102:533.0 103:960.0 104:6.0 105:780.0 107:90.0 108:8.0 109:195.0 110:46.0 111:190.0 112:6.0 113:192.0 114:283.0 115:385.0 117:357.0 118:42.0 119:105.0 127:38.0 128:156.0 129:885.0 130:376.0 131:441.0 132:5.0 133:1378.0 134:249.0 135:228.0 137:19.0 141:7.0 142:42.0 143:2086.0 144:371.0 145:116.0 146:7.0 147:5275.0 148:672.0 149:566.0 150:34.0 151:11.0 152:4.0 156:37.0 157:165.0 158:103.0 159:1.0 160:6047.0 161:799.0 162:164.0 163:178.0 164:21.0 165:16.0 170:49.0 171:818.0 172:29.0 173:53.0 174:62.0 175:244.0 176:19.0 177:121.0 178:14.0 185:80.0 186:9.0 187:14.0 188:7.0 189:1288.0 190:272.0 191:437.0 192:85.0 193:22.0 200:24.0 201:31.0 202:5.0 203:30.0 204:548.0 205:494.0 206:89.0 207:146.0 212:2.0 213:72.0 214:51.0 215:52.0 216:192.0 217:1086.0 218:162.0 219:505.0 220:183.0 221:270.0 222:60.0 227:261.0 228:29.0 229:32.0 230:24.0 231:209.0 232:76.0 233:18.0 234:6.0 235:1.0 240:4.0 244:5.0 245:82.0 246:33.0 252:1.0 256:13.0 258:1.0 260:11.0 262:5.0 263:1.0 268:2.0 270:5.0 274:180.0 275:21.0 276:1.0 277:124.0 278:12.0 281:1.0 288:1.0 291:107.0 292:150.0 293:33.0 301:1.0 305:406.0 306:82.0 307:86.0 314:160.0 316:2.0 317:5.0 318:24.0 319:177.0 320:36.0 321:2.0 329:2.0 332:43.0 333:4010.0 334:1346.0 335:647.0 336:134.0 337:21.0 364:238.0 365:65.0 366:17.0 372:1.0 388:28.0 389:7.0 391:1.0 393:1.0 396:5.0 416:1.0 418:2.0 419:4.0 423:123.0 424:18.0 436:2.0 484:1.0 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hexose 642640 319 20287 87:46.0 89:593.0 98:26.0 100:70.0 101:184.0 103:762.0 104:80.0 105:211.0 107:72.0 112:27.0 113:40.0 114:76.0 116:57.0 117:792.0 118:43.0 119:50.0 128:26.0 129:778.0 130:84.0 131:128.0 133:426.0 134:123.0 135:46.0 138:25.0 142:40.0 143:58.0 145:57.0 146:50.0 147:2095.0 148:321.0 149:125.0 155:24.0 157:368.0 158:58.0 159:41.0 160:684.0 161:118.0 162:34.0 163:56.0 164:21.0 165:33.0 173:49.0 184:32.0 186:44.0 188:49.0 189:181.0 190:56.0 191:103.0 196:25.0 200:20.0 201:48.0 202:18.0 204:158.0 205:996.0 206:178.0 207:58.0 215:24.0 216:35.0 217:349.0 218:98.0 219:53.0 220:29.0 221:30.0 223:38.0 224:22.0 229:120.0 230:36.0 231:60.0 233:17.0 234:24.0 238:21.0 244:25.0 245:33.0 247:26.0 256:14.0 262:27.0 269:22.0 274:47.0 275:20.0 287:20.0 288:24.0 289:21.0 291:22.0 292:19.0 297:28.0 305:31.0 306:23.0 307:33.0 313:31.0 318:40.0 319:572.0 320:248.0 321:103.0 322:20.0 327:20.0 330:21.0 331:18.0 335:27.0 338:19.0 344:28.0 345:33.0 348:21.0 349:20.0 351:20.0 353:17.0 354:17.0 365:23.0 381:19.0 416:21.0 433:22.0 445:19.0 482:24.0 C00738 206 WQZGKKKJIJFFOK-UHFFFAOYSA-N hexonic acid 698302 217 100866 85:4516.0 86:1527.0 87:7244.0 88:3762.0 89:20346.0 90:1668.0 91:1161.0 92:385.0 93:296.0 94:327.0 95:832.0 96:443.0 97:3951.0 98:678.0 99:5414.0 100:1202.0 101:19281.0 102:19463.0 103:145699.0 104:14299.0 105:7979.0 106:535.0 107:1368.0 108:238.0 109:357.0 110:174.0 111:2060.0 112:443.0 113:4047.0 114:728.0 115:6155.0 116:5400.0 117:71550.0 118:7479.0 119:7784.0 120:708.0 121:457.0 122:71.0 123:259.0 124:139.0 125:757.0 126:430.0 127:2683.0 128:684.0 129:52214.0 130:14079.0 131:28017.0 132:4539.0 133:52707.0 134:6969.0 135:4442.0 136:377.0 137:346.0 138:125.0 139:271.0 140:260.0 141:1695.0 142:1224.0 143:32451.0 144:3975.0 145:3735.0 146:863.0 147:302515.0 148:46818.0 149:31672.0 150:3062.0 151:1525.0 152:206.0 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352:75.0 354:78.0 355:44.0 356:39.0 357:78.0 358:367.0 359:7197.0 360:2732.0 361:1246.0 362:338.0 363:114.0 365:25.0 366:98.0 367:193.0 368:110.0 370:46.0 375:39.0 378:108.0 379:689.0 380:436.0 381:115.0 382:91.0 384:67.0 389:335.0 390:277.0 391:173.0 392:194.0 393:732.0 394:692.0 395:415.0 396:167.0 397:115.0 398:24.0 399:64.0 403:61.0 404:106.0 405:873.0 406:875.0 407:860.0 408:384.0 409:233.0 410:52.0 411:83.0 412:39.0 413:39.0 415:42.0 417:42.0 419:109.0 421:206.0 422:364.0 423:2672.0 424:1437.0 425:733.0 426:231.0 432:442.0 433:4846.0 434:2906.0 435:3989.0 436:1877.0 437:861.0 438:314.0 439:130.0 441:28.0 442:33.0 443:20.0 447:126.0 448:176.0 449:183.0 450:81.0 451:44.0 452:68.0 457:45.0 458:35.0 459:46.0 462:39.0 463:34.0 465:38.0 466:39.0 467:102.0 468:43.0 469:76.0 471:26.0 473:60.0 474:50.0 478:39.0 481:30.0 482:49.0 483:20.0 484:33.0 485:44.0 486:31.0 491:37.0 493:103.0 494:135.0 495:114.0 496:71.0 497:41.0 498:44.0 604 RGHNJXZEOKUKBD-UHFFFAOYSA-N hexitol 704741 217 255 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250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0 C00392 453 FBPFZTCFMRRESA-UHFFFAOYSA-N heptadecanoic acid 751309 117 727 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N guanine 744307 352 2519 85:485.0 86:288.0 87:42.0 89:317.0 95:86.0 98:175.0 99:1474.0 100:782.0 101:980.0 102:75.0 103:1581.0 104:106.0 105:14.0 110:49.0 111:272.0 112:15.0 113:289.0 114:183.0 115:231.0 116:930.0 117:753.0 118:116.0 119:40.0 122:16.0 124:27.0 125:94.0 126:14.0 127:102.0 128:117.0 129:1922.0 130:538.0 131:1046.0 132:378.0 133:1248.0 135:247.0 137:42.0 138:19.0 139:86.0 140:23.0 141:220.0 142:118.0 143:248.0 144:113.0 147:4446.0 148:756.0 149:176.0 150:97.0 151:97.0 152:90.0 153:92.0 154:46.0 155:352.0 157:444.0 158:525.0 159:73.0 160:58.0 163:35.0 165:70.0 166:233.0 167:87.0 168:135.0 169:322.0 170:81.0 171:822.0 172:106.0 173:198.0 175:11.0 177:30.0 178:8.0 180:330.0 181:146.0 182:37.0 183:59.0 186:24.0 187:16.0 188:10.0 189:171.0 190:207.0 191:269.0 192:54.0 193:89.0 194:20.0 195:13.0 196:7.0 197:139.0 198:137.0 201:15.0 202:23.0 203:165.0 204:369.0 205:188.0 206:107.0 208:55.0 209:51.0 211:438.0 212:62.0 213:6.0 214:24.0 217:1578.0 218:415.0 219:230.0 221:68.0 223:36.0 225:108.0 226:21.0 227:58.0 229:9.0 230:74.0 233:2.0 237:118.0 238:518.0 239:83.0 240:86.0 243:96.0 244:45.0 245:29.0 246:75.0 247:59.0 248:6.0 251:34.0 253:46.0 261:1.0 262:224.0 263:42.0 264:699.0 265:158.0 266:18.0 267:52.0 269:69.0 277:24.0 278:199.0 279:133.0 280:357.0 281:124.0 282:58.0 283:52.0 284:164.0 285:29.0 293:127.0 294:147.0 295:61.0 299:1311.0 300:316.0 301:137.0 305:39.0 307:10.0 309:40.0 314:153.0 315:528.0 316:182.0 317:116.0 320:26.0 322:33.0 323:28.0 326:4.0 336:140.0 338:6.0 339:13.0 347:19.0 350:70.0 351:141.0 352:5273.0 353:1927.0 354:731.0 355:133.0 356:73.0 357:402.0 358:114.0 359:13.0 360:9.0 364:14.0 366:85.0 367:1133.0 368:481.0 369:181.0 370:150.0 371:31.0 387:420.0 388:153.0 389:92.0 390:24.0 404:6.0 419:2.0 423:10.0 448:9.0 450:43.0 468:1.0 470:5.0 472:8.0 473:14.0 482:14.0 493:2.0 C00242 764 UYTPUPDQBNUYGX-UHFFFAOYSA-N glycolic acid 227636 177 1971 86:321.0 87:877.0 88:2215.0 89:1177.0 90:166.0 92:46.0 95:690.0 98:47.0 99:43.0 100:1.0 101:491.0 102:395.0 103:3236.0 104:445.0 105:759.0 106:5.0 107:431.0 110:197.0 113:123.0 114:1.0 115:778.0 116:235.0 117:2708.0 118:351.0 119:694.0 120:123.0 121:18.0 124:3.0 131:2476.0 132:305.0 133:6921.0 134:1259.0 135:297.0 144:1.0 146:382.0 147:57199.0 148:9255.0 149:5731.0 150:464.0 151:221.0 161:3331.0 162:563.0 163:245.0 164:13.0 174:12.0 175:25.0 176:44.0 177:9136.0 178:1499.0 179:744.0 180:12.0 184:100.0 186:21.0 189:5.0 190:199.0 205:5249.0 206:917.0 207:412.0 223:9.0 228:19.0 251:6.0 274:3.0 276:1.0 283:39.0 294:4.0 301:1.0 315:15.0 316:4.0 323:2.0 327:18.0 341:6.0 363:8.0 368:9.0 374:4.0 377:48.0 384:16.0 387:25.0 411:32.0 422:1.0 432:11.0 435:46.0 443:1.0 444:22.0 445:1.0 452:40.0 458:13.0 471:1.0 472:19.0 479:4.0 481:29.0 488:23.0 492:29.0 C00160 757 AEMRFAOFKBGASW-UHFFFAOYSA-N glycocyamine 511016 171 34141 85:96.0 86:63.0 87:87.0 88:98.0 89:214.0 90:47.0 91:59.0 98:116.0 99:304.0 100:1350.0 101:81.0 102:142.0 103:293.0 108:32.0 110:406.0 111:68.0 113:244.0 114:142.0 115:2023.0 116:301.0 117:175.0 119:17.0 126:75.0 127:282.0 128:123.0 129:126.0 130:567.0 131:241.0 132:104.0 134:496.0 136:20.0 139:131.0 140:18.0 141:351.0 142:61.0 143:1019.0 144:221.0 146:39.0 147:284.0 148:157.0 149:3.0 152:7.0 155:81.0 157:145.0 158:192.0 159:60.0 170:36.0 171:5616.0 172:956.0 173:491.0 174:90.0 176:7.0 182:6.0 183:34.0 184:222.0 185:1121.0 186:839.0 187:168.0 188:50.0 198:681.0 199:226.0 200:89.0 201:22.0 205:12.0 216:7.0 226:77.0 227:1.0 229:60.0 241:70.0 242:4.0 243:33.0 245:29.0 254:13.0 256:72.0 258:10.0 259:56.0 273:26.0 275:13.0 284:6.0 286:290.0 287:76.0 288:39.0 291:8.0 300:7.0 302:30.0 314:346.0 315:75.0 316:56.0 329:1315.0 330:332.0 331:93.0 332:24.0 363:1.0 365:12.0 368:9.0 371:45.0 388:23.0 423:9.0 485:4.0 491:8.0 494:29.0 C00581 763 BPMFZUMJYQTVII-UHFFFAOYSA-N glycine 368707 248 6 85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0 C00037 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 1687 85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 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371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0 C03189 754 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol-3-galactoside 805227 204 1693 89:176.0 90:53.0 99:49.0 101:827.0 102:83.0 103:3126.0 104:331.0 105:191.0 109:15.0 113:33.0 115:65.0 116:293.0 117:746.0 118:35.0 119:28.0 122:1.0 123:8.0 128:61.0 129:2561.0 130:485.0 131:662.0 132:17.0 133:977.0 135:25.0 141:39.0 142:42.0 143:281.0 147:3311.0 148:255.0 149:318.0 151:50.0 155:78.0 156:127.0 157:175.0 159:38.0 160:42.0 161:110.0 163:57.0 169:415.0 170:55.0 171:14.0 175:57.0 177:95.0 178:6.0 181:20.0 183:17.0 184:41.0 189:512.0 190:82.0 191:714.0 192:62.0 193:30.0 194:15.0 195:17.0 198:1.0 201:39.0 203:302.0 204:10068.0 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glycerol 344466 205 30 85:1069.0 86:1979.0 87:2157.0 88:1086.0 89:5466.0 90:494.0 91:283.0 94:134.0 97:170.0 99:483.0 100:547.0 101:7688.0 102:1229.0 103:30772.0 104:2994.0 105:1697.0 106:143.0 108:135.0 109:140.0 111:130.0 112:89.0 113:993.0 114:232.0 115:2539.0 116:2329.0 117:35562.0 118:3659.0 119:3831.0 120:444.0 121:441.0 122:107.0 123:185.0 124:113.0 128:225.0 129:5116.0 130:612.0 131:6207.0 132:1094.0 133:25238.0 134:3729.0 135:2380.0 136:427.0 139:148.0 143:244.0 146:99.0 147:56187.0 148:9192.0 149:6633.0 150:722.0 152:125.0 153:108.0 154:82.0 155:38.0 157:61.0 159:389.0 161:182.0 162:155.0 163:742.0 164:142.0 167:218.0 169:149.0 170:124.0 172:83.0 173:244.0 174:3454.0 175:3869.0 176:705.0 177:2097.0 178:209.0 179:212.0 180:52.0 182:221.0 185:175.0 186:146.0 187:33.0 188:143.0 189:384.0 190:167.0 191:2078.0 192:449.0 196:57.0 198:79.0 199:86.0 200:53.0 203:1850.0 204:2494.0 205:18669.0 206:3433.0 207:1121.0 209:158.0 215:40.0 217:803.0 218:5122.0 219:1032.0 220:397.0 221:185.0 232:51.0 234:25.0 237:49.0 246:9.0 247:26.0 252:59.0 257:68.0 260:59.0 263:56.0 268:27.0 282:48.0 293:320.0 294:88.0 297:40.0 298:193.0 302:296.0 306:55.0 307:52.0 308:45.0 317:86.0 319:41.0 320:37.0 322:37.0 323:32.0 324:32.0 329:28.0 330:8.0 331:23.0 332:27.0 334:31.0 335:25.0 336:33.0 343:23.0 344:15.0 348:42.0 355:27.0 357:46.0 363:26.0 365:29.0 368:41.0 370:42.0 376:9.0 377:33.0 378:28.0 379:19.0 380:43.0 381:23.0 382:27.0 384:25.0 385:41.0 387:14.0 388:32.0 390:20.0 393:42.0 395:30.0 396:32.0 397:33.0 398:12.0 399:32.0 402:25.0 410:13.0 424:25.0 429:12.0 431:45.0 440:18.0 442:24.0 444:23.0 446:7.0 447:27.0 449:16.0 451:13.0 454:23.0 469:24.0 470:8.0 471:27.0 472:27.0 473:15.0 474:23.0 480:12.0 483:20.0 485:21.0 490:35.0 491:25.0 492:31.0 494:33.0 496:34.0 497:11.0 499:40.0 500:25.0 C00116 753 PEDCQBHIVMGVHV-UHFFFAOYSA-N glutaric acid 421260 261 1727 88:191.0 91:36.0 97:767.0 98:37.0 99:40.0 100:340.0 101:236.0 102:261.0 103:344.0 104:57.0 114:112.0 115:81.0 116:704.0 117:526.0 118:162.0 120:11.0 128:639.0 129:1748.0 130:358.0 131:182.0 132:119.0 133:497.0 135:53.0 142:34.0 143:21.0 144:1230.0 145:204.0 147:5413.0 148:702.0 149:827.0 151:43.0 158:934.0 159:179.0 160:47.0 186:172.0 187:30.0 189:439.0 199:13.0 203:445.0 204:296.0 205:234.0 217:7.0 233:283.0 234:2432.0 235:459.0 236:156.0 261:625.0 262:69.0 373:55.0 C00489 743 JFCQEDHGNNZCLN-UHFFFAOYSA-N glutamine 600315 156 18 85:588.0 86:773.0 87:527.0 88:297.0 89:472.0 90:276.0 91:144.0 92:65.0 93:78.0 94:61.0 95:137.0 96:185.0 97:201.0 98:705.0 99:418.0 100:4218.0 101:1051.0 102:801.0 104:146.0 105:125.0 107:73.0 110:227.0 111:76.0 112:1090.0 113:753.0 114:2855.0 115:2580.0 116:2463.0 117:1187.0 118:279.0 119:308.0 122:34.0 124:65.0 125:100.0 126:1306.0 128:4527.0 129:1216.0 130:1701.0 131:3856.0 132:1540.0 133:2992.0 134:655.0 135:215.0 136:26.0 139:3235.0 140:1116.0 141:410.0 142:1009.0 143:245.0 144:331.0 145:1747.0 146:257.0 147:9430.0 148:1993.0 149:1681.0 150:185.0 151:69.0 152:27.0 153:67.0 154:260.0 155:14394.0 156:43220.0 157:6313.0 158:1912.0 159:272.0 160:138.0 161:51.0 162:66.0 166:44.0 167:195.0 169:63.0 171:69.0 172:337.0 173:232.0 174:201.0 176:34.0 177:50.0 181:33.0 182:15.0 183:40.0 186:56.0 187:9.0 188:718.0 189:187.0 190:105.0 191:76.0 193:70.0 195:43.0 198:53.0 199:61.0 200:144.0 201:61.0 202:143.0 203:2487.0 204:663.0 205:265.0 207:36.0 208:28.0 209:34.0 210:14.0 211:80.0 213:189.0 214:143.0 215:102.0 216:364.0 217:226.0 218:826.0 219:310.0 220:115.0 221:221.0 222:68.0 227:413.0 228:98.0 229:1162.0 230:578.0 231:180.0 232:403.0 233:34.0 234:56.0 238:18.0 240:77.0 241:83.0 243:88.0 244:176.0 245:3569.0 246:718.0 247:273.0 248:58.0 249:40.0 250:54.0 257:296.0 258:134.0 259:83.0 260:22.0 262:21.0 263:12.0 265:34.0 266:39.0 270:17.0 272:175.0 273:318.0 274:109.0 275:87.0 276:71.0 277:36.0 283:37.0 287:19.0 291:57.0 293:48.0 296:24.0 300:23.0 301:325.0 302:104.0 304:15.0 305:13.0 308:10.0 310:34.0 313:14.0 315:34.0 317:19.0 319:37.0 322:31.0 323:21.0 331:50.0 332:44.0 333:42.0 335:28.0 337:25.0 338:23.0 339:40.0 343:20.0 344:64.0 347:497.0 348:145.0 349:93.0 361:29.0 362:151.0 363:83.0 365:13.0 366:13.0 367:18.0 368:25.0 369:31.0 376:43.0 384:19.0 385:19.0 402:20.0 404:19.0 406:22.0 407:15.0 410:28.0 428:43.0 444:15.0 454:23.0 464:17.0 477:23.0 478:15.0 483:17.0 484:21.0 485:26.0 494:15.0 500:15.0 C00064 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 529100 246 28 85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0 C00025 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose 657941 319 88048 85:202.0 86:370.0 87:15814.0 88:1126.0 89:2841.0 90:290.0 94:48.0 96:161.0 99:1499.0 100:716.0 101:1285.0 102:364.0 103:4860.0 104:294.0 105:345.0 106:230.0 107:66.0 108:14.0 109:115.0 110:221.0 111:151.0 112:87.0 113:1299.0 114:223.0 115:482.0 116:983.0 117:7481.0 118:924.0 119:347.0 120:121.0 123:14.0 125:40.0 126:47.0 127:53.0 128:778.0 129:7452.0 130:1046.0 131:1985.0 132:199.0 133:2609.0 134:205.0 135:448.0 137:281.0 138:5.0 140:25.0 141:398.0 142:542.0 143:1314.0 144:784.0 145:193.0 146:102.0 147:15439.0 148:1966.0 149:1417.0 150:169.0 152:128.0 153:46.0 154:43.0 155:130.0 156:126.0 157:3625.0 158:1163.0 159:437.0 160:126.0 161:66.0 163:272.0 164:74.0 165:83.0 166:4.0 167:82.0 168:390.0 169:118.0 170:235.0 171:324.0 172:53.0 173:524.0 174:74.0 175:200.0 177:87.0 179:113.0 180:6.0 181:68.0 182:81.0 183:36.0 184:47.0 185:96.0 186:108.0 187:31.0 188:38.0 189:1072.0 190:330.0 191:173.0 192:1.0 195:164.0 196:235.0 197:234.0 198:33.0 199:8.0 200:18.0 201:695.0 202:181.0 203:19.0 204:737.0 205:7668.0 206:1351.0 207:553.0 208:60.0 211:49.0 213:154.0 214:4.0 215:208.0 216:550.0 217:3492.0 218:872.0 219:329.0 220:35.0 221:77.0 222:1.0 225:3.0 227:357.0 228:60.0 229:874.0 230:330.0 231:230.0 232:428.0 233:155.0 234:52.0 235:18.0 236:17.0 240:1.0 241:1.0 242:76.0 243:2.0 244:96.0 245:10.0 246:21.0 247:17.0 248:4.0 252:5.0 253:32.0 255:11.0 258:91.0 259:23.0 260:47.0 261:27.0 269:46.0 270:65.0 271:26.0 272:7.0 273:9.0 277:10.0 278:3.0 285:122.0 286:20.0 288:4.0 289:25.0 291:266.0 292:33.0 293:13.0 301:20.0 303:62.0 305:78.0 306:71.0 307:4.0 317:9.0 318:34.0 319:3744.0 320:1301.0 321:562.0 322:109.0 327:1.0 329:4.0 332:3.0 333:2.0 334:5.0 336:6.0 337:4.0 340:4.0 348:16.0 351:1.0 359:11.0 368:12.0 375:61.0 376:20.0 385:21.0 388:3.0 391:3.0 392:15.0 394:2.0 396:7.0 398:11.0 401:1.0 410:7.0 424:1.0 436:4.0 450:3.0 460:1.0 465:1.0 472:3.0 481:59.0 482:36.0 483:16.0 484:8.0 C00221 64689 WQZGKKKJIJFFOK-VFUOTHLCSA-N gluconic acid lactone 645815 220 3502 87:376.0 89:418.0 91:200.0 93:213.0 94:7.0 95:277.0 97:419.0 98:28.0 99:247.0 100:286.0 101:1266.0 102:1454.0 103:3165.0 104:660.0 105:405.0 106:2.0 107:9.0 109:98.0 111:303.0 112:10.0 113:395.0 115:310.0 117:3173.0 118:208.0 119:432.0 120:76.0 121:161.0 122:35.0 123:45.0 125:72.0 127:87.0 128:55.0 129:13415.0 130:2506.0 131:1543.0 132:118.0 133:3838.0 134:325.0 135:258.0 136:14.0 137:2.0 138:26.0 141:133.0 142:141.0 143:1366.0 145:389.0 147:11740.0 148:1908.0 149:4729.0 150:493.0 151:259.0 152:2.0 153:98.0 154:28.0 155:418.0 156:123.0 157:2620.0 158:252.0 159:132.0 160:108.0 161:157.0 162:46.0 163:139.0 164:22.0 167:84.0 169:1466.0 170:201.0 171:421.0 172:65.0 175:73.0 177:191.0 184:14.0 185:117.0 186:13.0 187:22.0 189:2316.0 190:468.0 191:1233.0 192:179.0 196:1.0 197:253.0 198:16.0 199:25.0 201:524.0 202:47.0 203:464.0 204:1891.0 205:773.0 206:179.0 207:68.0 210:5.0 212:15.0 215:359.0 216:15.0 217:2256.0 218:485.0 219:727.0 220:3024.0 221:809.0 222:262.0 223:169.0 225:14.0 227:89.0 229:2007.0 230:610.0 231:348.0 232:51.0 233:82.0 234:16.0 236:13.0 241:41.0 242:14.0 243:1111.0 244:231.0 245:456.0 246:60.0 247:29.0 250:4.0 257:191.0 258:55.0 259:226.0 271:322.0 272:48.0 273:69.0 277:14.0 287:17.0 289:59.0 290:7.0 291:85.0 292:93.0 293:17.0 295:25.0 298:24.0 299:3.0 300:5.0 304:6.0 305:123.0 306:46.0 316:60.0 317:142.0 318:36.0 319:2416.0 320:778.0 321:274.0 322:75.0 330:1.0 331:168.0 332:126.0 333:414.0 334:86.0 335:190.0 336:17.0 338:2.0 345:8.0 354:24.0 361:149.0 362:11.0 367:2.0 369:12.0 375:1.0 376:6.0 377:12.0 383:2.0 386:28.0 388:1.0 389:6.0 390:3.0 394:19.0 398:3.0 399:13.0 407:15.0 412:1.0 415:3.0 424:1.0 432:26.0 437:10.0 448:46.0 451:23.0 453:1.0 466:55.0 474:13.0 476:12.0 498:37.0 C00198 7027 PHOQVHQSTUBQQK-SQOUGZDYSA-N gluconic acid 693148 333 7501 87:39.0 89:155.0 99:15.0 100:306.0 101:268.0 102:393.0 103:2729.0 104:264.0 105:196.0 109:2.0 111:2.0 113:144.0 116:8.0 117:1117.0 118:12.0 127:30.0 129:1186.0 130:285.0 131:546.0 132:183.0 133:997.0 134:13.0 137:1.0 139:7.0 140:38.0 141:4.0 142:28.0 143:746.0 144:263.0 145:25.0 147:6161.0 148:1144.0 149:642.0 150:39.0 151:46.0 153:74.0 154:66.0 155:3.0 157:599.0 159:89.0 160:27.0 161:88.0 164:14.0 166:16.0 168:50.0 169:102.0 170:4.0 171:328.0 172:130.0 175:132.0 177:22.0 178:40.0 182:6.0 185:1.0 188:12.0 189:815.0 190:148.0 191:208.0 193:71.0 197:104.0 198:5.0 199:1.0 201:22.0 203:114.0 204:678.0 205:1272.0 206:309.0 207:153.0 215:154.0 216:154.0 217:1887.0 218:850.0 219:423.0 220:71.0 221:320.0 222:33.0 223:25.0 229:303.0 230:25.0 231:111.0 232:35.0 233:19.0 237:35.0 239:19.0 241:5.0 243:104.0 245:193.0 246:73.0 247:73.0 248:14.0 249:29.0 255:37.0 257:64.0 258:26.0 259:98.0 260:22.0 261:78.0 263:68.0 265:70.0 266:34.0 267:19.0 268:3.0 269:65.0 270:10.0 272:22.0 273:46.0 274:12.0 276:11.0 277:318.0 278:173.0 279:93.0 280:26.0 281:20.0 283:7.0 284:49.0 288:4.0 289:16.0 290:3.0 291:100.0 292:1494.0 293:519.0 294:243.0 295:26.0 296:7.0 301:14.0 303:27.0 304:17.0 305:815.0 306:266.0 307:361.0 308:64.0 311:12.0 314:7.0 315:22.0 316:15.0 317:16.0 318:18.0 319:562.0 320:339.0 321:186.0 322:55.0 323:11.0 324:38.0 329:25.0 331:215.0 332:100.0 333:1763.0 334:520.0 335:265.0 336:75.0 337:8.0 340:12.0 343:10.0 344:4.0 345:101.0 346:36.0 347:50.0 348:10.0 351:12.0 359:285.0 360:69.0 361:70.0 364:15.0 365:10.0 366:1.0 369:2.0 370:9.0 372:17.0 379:34.0 380:3.0 381:48.0 388:24.0 389:10.0 391:5.0 392:24.0 393:48.0 394:44.0 395:9.0 397:7.0 401:30.0 405:52.0 406:7.0 408:48.0 410:4.0 412:2.0 413:5.0 414:6.0 417:5.0 419:12.0 422:34.0 423:221.0 424:45.0 425:30.0 427:8.0 432:11.0 433:162.0 434:47.0 435:128.0 436:34.0 437:42.0 438:27.0 440:3.0 443:2.0 444:20.0 445:24.0 446:8.0 449:1.0 451:28.0 452:10.0 453:10.0 454:10.0 455:49.0 464:13.0 476:2.0 478:10.0 479:4.0 480:10.0 482:20.0 C00800 6857417 RGHNJXZEOKUKBD-QTBDOELSSA-N glucoheptulose 828606 217 3191 85:139.0 86:13.0 89:1593.0 91:2.0 94:55.0 97:1692.0 98:126.0 99:121.0 100:313.0 101:365.0 103:5867.0 104:480.0 105:349.0 109:19.0 111:2.0 114:1800.0 115:154.0 116:242.0 117:2040.0 118:246.0 119:195.0 120:35.0 122:30.0 128:61.0 129:1591.0 130:174.0 131:183.0 133:1318.0 134:156.0 136:15.0 141:68.0 142:187.0 143:391.0 144:75.0 147:6372.0 148:889.0 149:623.0 152:13.0 154:11.0 156:61.0 157:517.0 158:120.0 159:80.0 160:16.0 161:17.0 163:75.0 166:11.0 169:863.0 170:230.0 171:10.0 172:231.0 173:198.0 174:66.0 175:186.0 186:71.0 188:38.0 189:583.0 190:298.0 191:4525.0 192:817.0 193:211.0 194:84.0 197:9.0 199:35.0 201:59.0 202:94.0 203:12.0 204:1202.0 205:1868.0 206:369.0 207:148.0 208:106.0 215:23.0 216:58.0 217:3888.0 218:737.0 219:334.0 220:35.0 221:126.0 222:53.0 229:82.0 230:72.0 231:77.0 232:16.0 233:24.0 235:9.0 242:6.0 243:62.0 244:59.0 245:20.0 246:18.0 252:6.0 256:23.0 257:1.0 258:10.0 259:1012.0 260:248.0 261:92.0 262:751.0 263:194.0 264:56.0 265:16.0 271:37.0 277:109.0 278:72.0 289:10.0 290:4.0 291:127.0 292:41.0 295:4.0 296:3.0 304:26.0 305:411.0 306:181.0 307:687.0 308:170.0 309:57.0 310:27.0 312:20.0 316:3.0 317:9.0 318:28.0 319:546.0 320:142.0 321:85.0 324:1.0 330:6.0 331:1076.0 332:428.0 333:238.0 334:39.0 335:11.0 341:16.0 346:6.0 349:8.0 362:2.0 372:1.0 374:16.0 376:99.0 377:26.0 380:2.0 382:15.0 383:1.0 386:13.0 393:4.0 399:1.0 401:15.0 411:4.0 415:15.0 420:5.0 421:302.0 422:115.0 423:49.0 424:9.0 427:6.0 432:14.0 437:8.0 438:10.0 445:1.0 447:15.0 466:9.0 473:34.0 484:1.0 500:2.0 C02076 5459879 HSNZZMHEPUFJNZ-SHUUEZRQSA-N galacturonic acid 678231 333 100864 85:3328.0 86:2445.0 87:3603.0 88:782.0 89:44008.0 90:3639.0 91:1843.0 92:220.0 93:222.0 94:157.0 95:157.0 96:1298.0 97:221.0 98:406.0 99:3894.0 100:6033.0 101:6202.0 102:10253.0 103:49613.0 104:5451.0 105:11641.0 106:429.0 107:431.0 110:178.0 111:1089.0 112:378.0 113:1562.0 114:2950.0 115:3002.0 116:2707.0 117:7878.0 118:852.0 119:4280.0 120:391.0 121:279.0 122:70.0 123:112.0 126:1010.0 127:2315.0 128:1160.0 129:10439.0 130:6406.0 131:14960.0 132:2263.0 133:33298.0 134:4788.0 135:2625.0 136:184.0 137:175.0 138:92.0 139:144.0 140:340.0 141:871.0 142:1325.0 143:36229.0 144:3760.0 145:3095.0 146:538.0 147:114490.0 148:18557.0 149:12912.0 150:1286.0 151:783.0 152:326.0 153:97.0 154:388.0 155:452.0 156:529.0 157:1593.0 158:1474.0 159:1215.0 160:51949.0 161:7219.0 162:2100.0 163:4299.0 164:675.0 165:393.0 166:116.0 168:384.0 169:267.0 170:397.0 171:12004.0 172:3611.0 173:1921.0 174:714.0 175:1862.0 176:387.0 177:1496.0 178:283.0 179:209.0 180:80.0 181:73.0 182:598.0 183:692.0 184:316.0 185:330.0 186:291.0 187:694.0 188:437.0 189:20803.0 190:4781.0 191:7956.0 192:739.0 193:882.0 194:134.0 195:70.0 197:108.0 198:93.0 199:196.0 200:344.0 201:596.0 202:278.0 203:872.0 204:8685.0 205:4099.0 206:1294.0 207:2182.0 208:439.0 209:219.0 210:365.0 211:126.0 213:94.0 214:1473.0 215:1076.0 216:520.0 217:14838.0 218:2768.0 219:9914.0 220:2119.0 221:5248.0 222:1055.0 223:542.0 224:77.0 225:109.0 226:22.0 227:99.0 228:347.0 229:955.0 230:751.0 231:2005.0 232:776.0 233:1488.0 234:536.0 235:986.0 236:307.0 237:226.0 238:143.0 239:103.0 240:370.0 241:195.0 242:342.0 244:43.0 245:2995.0 246:957.0 247:529.0 248:324.0 249:177.0 250:46.0 251:76.0 254:160.0 255:80.0 256:524.0 258:108.0 259:252.0 260:102.0 261:421.0 262:328.0 263:325.0 264:122.0 265:247.0 266:99.0 267:80.0 268:100.0 269:69.0 270:131.0 272:89.0 273:212.0 274:675.0 275:335.0 276:146.0 277:2469.0 278:933.0 279:393.0 280:62.0 281:107.0 282:296.0 283:81.0 284:114.0 285:70.0 286:56.0 287:282.0 288:252.0 289:216.0 290:124.0 291:1662.0 292:13532.0 293:4234.0 294:1802.0 295:449.0 296:107.0 297:37.0 298:76.0 300:39.0 301:29.0 302:125.0 303:161.0 304:392.0 305:6397.0 306:2544.0 307:1274.0 308:391.0 309:129.0 310:51.0 311:36.0 314:350.0 315:124.0 316:119.0 317:186.0 318:860.0 319:876.0 320:288.0 321:539.0 322:178.0 323:140.0 325:45.0 326:26.0 328:243.0 329:162.0 330:51.0 331:165.0 332:1726.0 333:65850.0 334:22939.0 335:10829.0 336:2313.0 337:869.0 338:244.0 339:82.0 340:23.0 344:172.0 345:873.0 346:363.0 347:475.0 348:123.0 349:99.0 351:69.0 352:71.0 353:25.0 356:12.0 357:24.0 358:35.0 360:184.0 361:598.0 362:137.0 363:91.0 364:99.0 365:51.0 366:31.0 367:134.0 368:68.0 369:11.0 371:29.0 372:21.0 373:39.0 376:78.0 377:97.0 379:123.0 380:65.0 381:40.0 382:32.0 385:28.0 387:31.0 388:101.0 389:78.0 391:39.0 392:54.0 393:895.0 394:529.0 395:331.0 396:129.0 397:30.0 399:41.0 401:19.0 403:64.0 404:86.0 405:39.0 407:35.0 409:36.0 418:195.0 419:542.0 420:249.0 421:98.0 422:276.0 423:2381.0 424:980.0 425:483.0 426:198.0 435:106.0 436:82.0 439:15.0 447:48.0 448:25.0 450:51.0 451:230.0 452:98.0 453:79.0 454:32.0 455:14.0 457:29.0 458:23.0 459:12.0 462:16.0 467:19.0 469:19.0 477:30.0 479:36.0 480:75.0 482:21.0 498:11.0 499:12.0 C08348 441476 AEMOLEFTQBMNLQ-DTEWXJGMSA-N galactonic acid 690882 292 4706 85:918.0 86:238.0 87:865.0 88:630.0 89:3376.0 90:737.0 91:316.0 95:57.0 96:68.0 97:1011.0 98:413.0 99:1406.0 100:448.0 101:4514.0 102:3806.0 103:26292.0 104:2417.0 105:1403.0 106:36.0 107:255.0 108:13.0 109:160.0 110:149.0 111:353.0 112:80.0 113:956.0 114:440.0 115:1587.0 116:1106.0 117:12863.0 118:1333.0 119:1189.0 124:209.0 125:121.0 126:8.0 127:610.0 128:752.0 129:11296.0 130:3317.0 131:4665.0 132:800.0 133:8579.0 134:1371.0 135:1003.0 137:72.0 139:58.0 140:2168.0 141:374.0 142:355.0 143:5872.0 144:852.0 145:1079.0 146:408.0 147:47167.0 148:7284.0 149:5107.0 150:586.0 151:296.0 152:157.0 153:511.0 154:86.0 155:272.0 156:483.0 157:6540.0 158:559.0 159:1237.0 160:248.0 161:362.0 162:124.0 163:589.0 164:65.0 165:69.0 167:37.0 168:10.0 169:1360.0 170:252.0 171:913.0 172:233.0 173:443.0 175:1006.0 176:133.0 177:640.0 178:104.0 179:9.0 180:73.0 181:120.0 182:36.0 183:373.0 184:678.0 185:336.0 186:116.0 187:308.0 188:229.0 189:7197.0 190:1375.0 191:3434.0 192:833.0 193:596.0 194:135.0 196:32.0 197:688.0 198:123.0 199:102.0 201:1382.0 202:237.0 203:953.0 204:4065.0 205:13548.0 206:3004.0 207:2336.0 208:44.0 209:57.0 210:53.0 213:102.0 214:29.0 215:1938.0 216:446.0 217:19325.0 218:4329.0 219:2918.0 220:1066.0 221:2947.0 222:674.0 223:431.0 224:31.0 225:42.0 226:28.0 227:218.0 228:156.0 229:2564.0 230:630.0 231:1050.0 232:489.0 233:195.0 235:6.0 237:52.0 238:16.0 239:13.0 240:19.0 241:285.0 242:81.0 243:485.0 244:361.0 245:1109.0 246:255.0 247:859.0 248:142.0 249:209.0 250:109.0 251:2.0 252:36.0 253:91.0 254:108.0 255:94.0 256:41.0 257:274.0 258:81.0 259:409.0 260:129.0 261:241.0 262:138.0 263:243.0 264:130.0 265:217.0 266:171.0 267:45.0 269:316.0 270:46.0 271:197.0 272:26.0 273:137.0 274:66.0 275:152.0 276:12.0 277:2466.0 278:690.0 279:402.0 280:137.0 281:7.0 285:11.0 287:98.0 288:20.0 289:101.0 291:2201.0 292:13303.0 293:4633.0 294:2236.0 295:578.0 296:99.0 297:93.0 298:12.0 299:134.0 300:215.0 301:34.0 302:65.0 304:179.0 305:6083.0 306:1858.0 307:1958.0 308:588.0 309:268.0 310:13.0 311:20.0 312:65.0 314:3.0 315:262.0 316:37.0 317:143.0 318:363.0 319:7680.0 320:2624.0 321:1656.0 322:326.0 323:138.0 325:21.0 327:84.0 328:25.0 330:33.0 331:1059.0 332:283.0 333:5087.0 334:1929.0 335:922.0 336:241.0 337:49.0 338:34.0 339:13.0 340:8.0 342:15.0 343:226.0 344:24.0 345:654.0 346:291.0 347:196.0 348:43.0 349:8.0 351:21.0 352:10.0 354:30.0 358:66.0 359:1600.0 360:594.0 361:358.0 362:118.0 363:25.0 367:7.0 368:15.0 370:1.0 371:20.0 375:43.0 376:33.0 379:293.0 380:213.0 381:57.0 384:12.0 385:15.0 387:24.0 389:371.0 390:301.0 391:84.0 392:10.0 393:120.0 394:144.0 395:53.0 396:7.0 399:2.0 400:7.0 401:17.0 402:16.0 405:253.0 406:324.0 407:321.0 408:70.0 409:83.0 410:3.0 413:30.0 417:9.0 418:36.0 419:29.0 420:96.0 421:162.0 422:106.0 423:303.0 424:83.0 425:44.0 426:2.0 427:11.0 429:25.0 432:59.0 433:1202.0 434:715.0 435:913.0 436:460.0 437:163.0 438:18.0 439:6.0 440:11.0 441:10.0 442:11.0 446:1.0 447:29.0 448:38.0 449:28.0 450:22.0 451:16.0 452:5.0 463:1.0 472:6.0 475:4.0 478:2.0 481:16.0 486:2.0 489:1.0 494:10.0 499:23.0 C00880 128869 RGHNJXZEOKUKBD-MGCNEYSASA-N galactinol 1017580 204 1975 85:17.0 86:36.0 87:46.0 88:20.0 97:9.0 99:36.0 101:68.0 102:47.0 103:1462.0 104:144.0 105:69.0 111:44.0 116:13.0 117:137.0 118:2.0 122:4.0 124:26.0 125:24.0 129:1340.0 130:121.0 131:155.0 133:138.0 136:13.0 139:5.0 140:38.0 142:58.0 143:185.0 144:24.0 147:1783.0 148:114.0 149:219.0 153:11.0 154:30.0 155:123.0 156:92.0 157:109.0 158:4.0 159:4.0 161:42.0 163:14.0 164:29.0 165:10.0 168:5.0 169:376.0 170:56.0 171:2.0 173:58.0 175:35.0 177:115.0 178:39.0 181:12.0 185:19.0 187:13.0 189:139.0 190:45.0 191:1472.0 192:307.0 194:33.0 196:37.0 197:9.0 201:20.0 202:17.0 203:91.0 204:5560.0 205:1128.0 206:415.0 207:372.0 208:183.0 211:12.0 215:26.0 217:1852.0 218:386.0 219:78.0 221:185.0 222:141.0 224:24.0 229:24.0 230:118.0 231:36.0 233:43.0 237:11.0 243:164.0 244:13.0 245:14.0 246:5.0 251:9.0 253:49.0 258:2.0 265:19.0 271:74.0 272:33.0 276:18.0 277:2.0 281:127.0 283:91.0 286:2.0 291:63.0 293:3.0 294:31.0 299:60.0 301:23.0 304:20.0 305:190.0 306:73.0 311:20.0 313:33.0 315:52.0 317:39.0 318:29.0 319:47.0 320:15.0 321:3.0 325:18.0 327:80.0 330:18.0 342:28.0 343:71.0 344:6.0 350:1.0 354:3.0 355:10.0 361:195.0 362:39.0 368:30.0 370:4.0 379:35.0 384:23.0 389:19.0 390:11.0 392:31.0 396:15.0 399:4.0 402:3.0 407:3.0 408:1.0 410:5.0 412:19.0 413:16.0 415:39.0 422:8.0 426:1.0 432:15.0 433:84.0 434:15.0 435:42.0 437:31.0 446:5.0 454:18.0 456:30.0 475:1.0 477:2.0 486:16.0 488:7.0 491:11.0 497:27.0 500:3.0 C01235 11727586 VCWMRQDBPZKXKG-ZNVDUFQESA-N furoylglycine NIST 553990 95 34196 85:237.0 86:502.0 87:160.0 88:321.0 89:164.0 91:65.0 92:13.0 94:694.0 95:13323.0 96:838.0 97:326.0 98:47.0 101:241.0 102:429.0 103:612.0 104:38.0 105:2262.0 106:78.0 107:190.0 108:123.0 111:117.0 112:187.0 115:161.0 116:689.0 117:2366.0 118:140.0 119:1240.0 120:25.0 123:89.0 124:737.0 125:470.0 126:1.0 127:103.0 128:467.0 129:188.0 130:561.0 131:445.0 133:266.0 134:87.0 138:75.0 141:493.0 142:819.0 143:1462.0 144:378.0 148:105.0 151:99.0 152:49.0 153:58.0 154:259.0 156:13.0 158:153.0 162:28.0 163:12.0 165:1.0 167:260.0 168:1369.0 169:2403.0 170:548.0 172:781.0 176:58.0 178:168.0 180:376.0 181:53.0 182:245.0 185:9.0 186:1.0 188:46.0 196:745.0 197:691.0 198:106.0 200:107.0 205:66.0 212:6.0 218:152.0 220:63.0 225:12.0 226:1703.0 227:158.0 241:120.0 246:283.0 247:19.0 257:42.0 260:5.0 261:2.0 265:2.0 266:3.0 275:5.0 278:66.0 282:5.0 283:1.0 287:1.0 288:40.0 290:945.0 291:126.0 308:45.0 317:4.0 319:6.0 336:5.0 342:1.0 345:119.0 360:19.0 363:17.0 366:12.0 371:6.0 373:1.0 381:1.0 419:4.0 426:1.0 430:2.0 450:3.0 454:5.0 465:1.0 468:6.0 21863 KSPQDMRTZZYQLM-UHFFFAOYSA-N fumaric acid 390775 245 1718 85:548.0 86:69.0 87:80.0 91:65.0 95:3.0 98:3.0 99:1019.0 100:367.0 101:132.0 102:16.0 106:51.0 108:90.0 109:6.0 110:342.0 111:15.0 112:22.0 113:317.0 114:50.0 115:339.0 117:96.0 118:146.0 123:15.0 124:26.0 126:329.0 128:72.0 130:753.0 131:100.0 132:16.0 133:591.0 135:211.0 136:56.0 140:10.0 141:129.0 142:57.0 143:926.0 144:124.0 146:48.0 147:5175.0 148:610.0 149:671.0 151:31.0 152:3.0 153:7.0 154:1.0 155:246.0 156:1.0 157:196.0 158:5.0 166:39.0 169:24.0 170:40.0 171:105.0 182:26.0 183:22.0 184:10.0 185:26.0 188:30.0 199:95.0 204:3.0 217:157.0 218:17.0 219:26.0 221:1125.0 222:195.0 223:103.0 225:23.0 240:18.0 241:564.0 242:77.0 243:8.0 245:3376.0 246:613.0 247:294.0 248:47.0 249:50.0 251:31.0 255:163.0 256:168.0 257:4.0 258:8.0 263:10.0 264:16.0 265:1.0 267:403.0 268:82.0 269:61.0 272:10.0 281:295.0 282:105.0 283:42.0 296:1.0 300:77.0 311:6.0 312:1.0 314:82.0 323:3.0 334:6.0 335:8.0 340:32.0 347:13.0 354:1.0 355:147.0 356:54.0 358:13.0 376:1.0 389:19.0 394:2.0 403:4.0 406:25.0 415:15.0 419:30.0 424:12.0 431:2.0 433:9.0 443:22.0 444:15.0 448:10.0 477:16.0 C00122 444972 VZCYOOQTPOCHFL-OWOJBTEDSA-N fucose 578299 160 3009 85:191.0 89:328.0 91:5.0 98:6.0 100:250.0 101:182.0 103:132.0 105:64.0 107:33.0 117:5349.0 118:423.0 119:197.0 127:28.0 129:429.0 130:344.0 131:248.0 133:363.0 134:138.0 143:112.0 147:658.0 148:60.0 159:12.0 160:926.0 161:309.0 162:4.0 171:31.0 174:36.0 189:39.0 191:27.0 204:79.0 205:9.0 206:19.0 217:28.0 219:124.0 223:10.0 231:37.0 233:151.0 235:13.0 277:238.0 278:54.0 293:13.0 299:12.0 321:80.0 332:5.0 342:6.0 356:8.0 365:2.0 459:5.0 468:1.0 475:10.0 C02095 439650 SHZGCJCMOBCMKK-FPRJBGLDSA-N fructose 639442 307 21 85:1065.0 86:372.0 87:1570.0 88:1347.0 89:11886.0 90:1027.0 91:450.0 94:125.0 95:108.0 96:150.0 97:341.0 98:337.0 99:854.0 100:2150.0 101:3537.0 102:951.0 103:87115.0 104:8453.0 105:4107.0 106:219.0 110:160.0 111:332.0 112:91.0 113:824.0 114:1370.0 115:1277.0 116:899.0 117:11742.0 118:1067.0 119:1473.0 120:185.0 121:95.0 124:47.0 125:43.0 126:175.0 127:390.0 129:7908.0 130:1485.0 131:4620.0 132:643.0 133:13456.0 134:1710.0 135:838.0 136:63.0 137:46.0 138:36.0 139:93.0 140:151.0 141:118.0 142:668.0 143:1229.0 144:315.0 145:720.0 146:131.0 147:31566.0 148:5489.0 149:3353.0 150:427.0 151:161.0 152:101.0 153:38.0 154:144.0 155:93.0 156:316.0 157:991.0 158:386.0 159:304.0 160:97.0 161:176.0 162:65.0 163:975.0 164:200.0 165:158.0 166:46.0 167:27.0 168:108.0 169:86.0 170:294.0 171:86.0 172:1946.0 173:2066.0 174:149.0 175:765.0 176:95.0 177:455.0 178:99.0 179:46.0 180:136.0 181:27.0 182:79.0 183:67.0 184:145.0 185:151.0 186:280.0 187:155.0 188:268.0 189:4443.0 190:966.0 191:2168.0 192:369.0 193:183.0 194:35.0 196:50.0 198:88.0 199:60.0 200:53.0 201:988.0 202:686.0 203:527.0 204:2075.0 205:3054.0 206:556.0 207:649.0 208:121.0 209:91.0 210:50.0 213:66.0 214:325.0 215:196.0 216:592.0 217:32679.0 218:6467.0 219:2774.0 220:406.0 221:829.0 222:195.0 223:53.0 224:54.0 225:32.0 226:41.0 227:51.0 228:64.0 229:141.0 230:302.0 231:626.0 232:201.0 233:121.0 235:155.0 236:38.0 237:45.0 240:113.0 242:110.0 243:81.0 244:311.0 245:130.0 246:106.0 247:129.0 248:65.0 249:48.0 250:28.0 252:23.0 254:51.0 255:35.0 256:278.0 257:147.0 258:103.0 259:84.0 260:311.0 261:127.0 262:353.0 263:510.0 264:138.0 265:95.0 266:38.0 267:21.0 268:79.0 269:61.0 270:78.0 271:39.0 272:25.0 274:149.0 276:209.0 277:1848.0 278:638.0 279:300.0 280:98.0 281:22.0 283:22.0 288:125.0 289:70.0 290:47.0 291:449.0 292:105.0 293:43.0 294:44.0 296:21.0 299:13.0 300:42.0 302:94.0 303:109.0 304:86.0 305:195.0 306:216.0 307:8126.0 308:2307.0 309:1062.0 310:183.0 311:22.0 312:21.0 314:27.0 317:13.0 318:136.0 319:67.0 321:26.0 322:31.0 323:16.0 325:221.0 326:77.0 327:31.0 330:116.0 331:51.0 332:69.0 333:58.0 334:177.0 335:313.0 336:138.0 337:58.0 338:13.0 340:16.0 344:18.0 346:40.0 350:44.0 361:21.0 364:753.0 365:265.0 366:64.0 368:26.0 369:15.0 392:20.0 402:17.0 405:29.0 432:14.0 441:24.0 443:17.0 446:14.0 465:73.0 466:39.0 468:16.0 481:15.0 486:30.0 C02336 439709 RFSUNEUAIZKAJO-ARQDHWQXSA-N ferulic acid 732779 338 14814 85:35.0 86:52.0 87:36.0 88:252.0 89:926.0 90:120.0 91:235.0 92:43.0 93:27.0 94:29.0 95:40.0 97:6.0 98:21.0 99:29.0 101:30.0 102:222.0 103:196.0 104:38.0 105:67.0 106:8.0 107:131.0 109:38.0 110:53.0 111:14.0 112:24.0 114:2.0 115:318.0 116:103.0 117:412.0 118:150.0 119:161.0 120:2.0 121:50.0 122:3.0 123:12.0 125:13.0 126:30.0 127:39.0 128:15.0 129:111.0 130:123.0 131:114.0 132:24.0 133:221.0 134:130.0 135:188.0 136:22.0 137:52.0 138:16.0 139:213.0 140:21.0 141:16.0 142:4.0 143:7.0 144:3.0 145:368.0 146:87.0 147:263.0 148:120.0 149:121.0 150:26.0 151:20.0 154:178.0 156:4.0 158:16.0 159:52.0 160:288.0 161:215.0 162:6.0 163:109.0 164:32.0 165:43.0 166:11.0 168:1.0 169:6.0 170:1.0 171:3.0 173:37.0 174:31.0 175:429.0 176:75.0 177:68.0 178:31.0 179:340.0 180:59.0 181:2.0 182:9.0 184:7.0 185:1.0 186:3.0 187:15.0 188:34.0 189:102.0 190:274.0 191:459.0 192:229.0 193:108.0 194:2.0 195:12.0 196:13.0 199:5.0 200:2.0 201:5.0 202:27.0 203:230.0 204:96.0 205:94.0 206:20.0 207:62.0 208:13.0 209:126.0 210:16.0 211:2.0 212:1.0 215:8.0 216:5.0 217:60.0 218:268.0 219:506.0 220:104.0 221:80.0 222:42.0 223:27.0 224:3.0 226:8.0 227:2.0 228:14.0 231:6.0 232:20.0 233:104.0 234:25.0 235:15.0 236:30.0 238:12.0 239:2.0 241:4.0 242:2.0 243:9.0 244:1.0 247:20.0 248:23.0 249:1141.0 250:206.0 251:91.0 252:1.0 253:6.0 254:10.0 255:9.0 261:3.0 262:9.0 263:51.0 264:59.0 265:49.0 266:10.0 267:1.0 268:14.0 272:6.0 273:16.0 274:1.0 275:5.0 276:6.0 279:275.0 280:111.0 281:79.0 282:18.0 283:7.0 284:18.0 285:5.0 289:5.0 290:2.0 291:5.0 292:7.0 293:924.0 294:259.0 295:115.0 296:25.0 297:12.0 300:8.0 301:9.0 302:10.0 305:18.0 306:10.0 307:56.0 308:1042.0 309:369.0 310:109.0 311:34.0 312:18.0 313:4.0 314:10.0 316:2.0 318:9.0 319:3.0 322:31.0 323:1043.0 324:356.0 325:113.0 326:29.0 327:5.0 328:2.0 329:14.0 330:7.0 331:23.0 332:20.0 334:5.0 335:3.0 336:16.0 337:44.0 338:1248.0 339:374.0 340:144.0 341:46.0 342:2.0 343:5.0 345:5.0 346:1.0 347:9.0 349:7.0 354:4.0 356:1.0 357:1.0 358:13.0 359:4.0 360:3.0 362:5.0 363:1.0 366:8.0 367:12.0 369:4.0 370:12.0 371:1.0 372:4.0 373:5.0 375:6.0 377:4.0 378:3.0 379:6.0 381:2.0 387:6.0 390:1.0 392:7.0 394:1.0 397:2.0 398:3.0 399:7.0 406:2.0 412:13.0 414:2.0 415:1.0 416:2.0 417:5.0 418:6.0 421:2.0 422:3.0 423:6.0 424:5.0 428:12.0 431:10.0 432:1.0 434:3.0 437:4.0 438:3.0 439:2.0 440:6.0 441:3.0 442:1.0 444:1.0 447:1.0 448:2.0 449:13.0 450:11.0 451:13.0 452:3.0 455:5.0 458:9.0 459:1.0 460:7.0 461:1.0 464:2.0 466:4.0 468:9.0 469:16.0 470:4.0 471:5.0 472:4.0 474:10.0 475:1.0 477:2.0 479:1.0 480:1.0 481:2.0 485:9.0 486:6.0 487:10.0 488:2.0 489:3.0 490:6.0 491:3.0 497:5.0 499:9.0 500:4.0 C01494 445858 KSEBMYQBYZTDHS-HWKANZROSA-N ethanolamine 344719 174 3212 85:264.0 86:22410.0 87:2464.0 88:1167.0 89:864.0 90:146.0 91:145.0 92:17.0 93:231.0 95:19.0 98:171.0 99:314.0 100:23665.0 101:2784.0 102:1878.0 103:1289.0 104:174.0 105:611.0 107:614.0 108:113.0 110:216.0 111:30.0 112:10.0 113:773.0 114:2996.0 115:1679.0 116:1285.0 117:1574.0 118:333.0 119:1092.0 120:245.0 121:402.0 122:18.0 123:33.0 124:42.0 128:44.0 129:170.0 130:2698.0 131:3342.0 132:927.0 133:8712.0 134:1031.0 135:1490.0 136:212.0 137:520.0 139:68.0 142:63.0 143:25.0 144:719.0 145:46.0 146:391.0 147:13692.0 148:2351.0 149:825.0 150:32.0 151:383.0 152:10.0 153:55.0 159:25.0 160:116.0 161:45.0 162:42.0 163:5.0 165:167.0 166:112.0 167:183.0 172:1023.0 173:230.0 174:51790.0 175:9135.0 176:4211.0 177:576.0 178:96.0 179:234.0 180:2.0 181:415.0 182:28.0 183:27.0 184:47.0 187:62.0 188:760.0 189:413.0 190:45.0 191:553.0 192:109.0 193:818.0 194:130.0 195:134.0 197:31.0 200:27.0 204:147.0 207:641.0 208:87.0 209:69.0 210:81.0 211:1018.0 212:156.0 213:89.0 224:32.0 225:399.0 226:4.0 227:113.0 228:56.0 237:6.0 241:8.0 246:1.0 253:12.0 257:76.0 258:6.0 262:777.0 263:267.0 264:70.0 265:10.0 266:7.0 269:12.0 274:12.0 283:450.0 284:35.0 285:47.0 286:231.0 287:26.0 295:35.0 297:21.0 298:57.0 299:6468.0 300:1712.0 301:927.0 302:41.0 303:23.0 313:10.0 314:904.0 315:237.0 316:95.0 317:2.0 319:15.0 328:14.0 358:21.0 408:4.0 424:5.0 430:6.0 439:11.0 447:18.0 450:45.0 453:16.0 495:1.0 498:5.0 C00189 700 HZAXFHJVJLSVMW-UHFFFAOYSA-N erythrose 443306 205 102661 85:252.0 86:309.0 87:286.0 88:262.0 89:3396.0 90:347.0 98:95.0 99:207.0 100:1047.0 101:1152.0 102:512.0 103:2966.0 104:321.0 105:570.0 111:37.0 112:126.0 113:92.0 114:259.0 115:522.0 116:243.0 117:8801.0 118:811.0 119:677.0 120:43.0 121:19.0 125:24.0 126:85.0 127:101.0 128:90.0 129:712.0 130:1223.0 131:821.0 132:198.0 133:2835.0 134:401.0 135:233.0 140:40.0 141:30.0 142:111.0 143:111.0 144:41.0 145:75.0 146:37.0 147:12953.0 148:2079.0 149:1057.0 150:150.0 151:63.0 154:58.0 155:51.0 156:30.0 157:39.0 158:165.0 160:395.0 161:1979.0 162:253.0 163:560.0 164:55.0 169:17.0 170:38.0 172:75.0 173:90.0 174:34.0 175:128.0 177:231.0 178:37.0 179:24.0 182:25.0 183:24.0 184:38.0 185:26.0 186:132.0 188:50.0 189:213.0 190:44.0 192:28.0 193:35.0 195:19.0 200:94.0 201:105.0 202:64.0 203:124.0 204:154.0 205:5285.0 206:1027.0 207:402.0 208:61.0 215:24.0 216:165.0 217:158.0 218:79.0 219:24.0 221:59.0 223:21.0 228:52.0 229:28.0 230:19.0 231:94.0 232:55.0 233:175.0 234:112.0 244:42.0 245:21.0 260:113.0 261:26.0 262:156.0 263:41.0 287:19.0 288:16.0 291:42.0 298:20.0 303:19.0 304:12.0 307:21.0 319:34.0 327:22.0 329:18.0 335:18.0 350:32.0 357:23.0 400:19.0 470:17.0 C01796 439574 FMAORJIQYMIRHF-HERZVMAMSA-N erythronic acid lactone 407495 247 3187 85:740.0 87:3579.0 88:246.0 89:932.0 90:92.0 94:99.0 95:54.0 96:32.0 97:5.0 99:977.0 101:9109.0 102:4849.0 103:6518.0 104:607.0 105:399.0 106:72.0 110:101.0 111:218.0 112:66.0 113:544.0 114:12.0 115:863.0 116:4791.0 117:12.0 118:116.0 119:763.0 120:15.0 121:13.0 122:10.0 123:4.0 124:2.0 125:6.0 126:181.0 129:2421.0 130:1157.0 131:4670.0 132:1087.0 133:3217.0 134:1524.0 135:43.0 136:53.0 137:10.0 139:22.0 140:187.0 145:72.0 146:34.0 147:38260.0 148:6115.0 149:3132.0 150:277.0 151:99.0 152:7.0 153:5.0 154:5.0 157:376.0 158:89.0 159:18.0 163:58.0 164:11.0 167:5.0 169:3.0 171:6.0 175:33.0 177:256.0 178:9.0 179:59.0 180:82.0 181:4.0 182:6.0 183:2.0 184:18.0 185:7.0 189:1493.0 190:266.0 191:1399.0 192:193.0 193:701.0 194:105.0 195:3.0 196:2.0 198:25.0 199:57.0 201:11.0 203:42.0 204:412.0 205:584.0 206:74.0 207:364.0 208:40.0 209:96.0 213:5.0 215:2.0 216:12.0 217:2103.0 219:611.0 220:5.0 221:7641.0 222:1769.0 223:1069.0 224:116.0 233:448.0 234:35.0 235:35.0 237:15.0 244:3.0 247:3836.0 248:908.0 249:725.0 250:86.0 251:146.0 252:82.0 253:24.0 260:1.0 262:700.0 263:180.0 264:51.0 265:151.0 266:48.0 267:2034.0 268:474.0 269:294.0 270:5.0 272:18.0 273:12.0 274:1.0 276:9.0 277:11.0 278:2.0 281:1915.0 282:566.0 283:295.0 290:4.0 295:5.0 299:1.0 305:1.0 320:21.0 322:4.0 323:146.0 324:13.0 325:43.0 339:116.0 340:6.0 347:8.0 355:637.0 356:243.0 357:187.0 360:14.0 386:2.0 405:2.0 424:4.0 427:15.0 428:1.0 443:162.0 444:56.0 445:24.0 446:12.0 C02341 5325915 SGMJBNSHAZVGMC-PWNYCUMCSA-N erythronic acid 512029 217 3171 85:102.0 86:274.0 87:196.0 88:324.0 89:5685.0 90:514.0 91:237.0 99:139.0 100:1920.0 101:1375.0 102:1362.0 103:5061.0 104:563.0 105:280.0 110:631.0 111:141.0 113:69.0 114:64.0 115:554.0 116:574.0 117:10253.0 118:1187.0 119:557.0 128:214.0 129:2850.0 130:1365.0 131:1461.0 132:327.0 133:3475.0 134:870.0 135:138.0 136:110.0 141:217.0 142:340.0 143:1359.0 144:465.0 145:285.0 146:38.0 147:21746.0 148:3484.0 149:1793.0 150:101.0 151:158.0 157:9.0 158:18.0 159:96.0 160:180.0 161:79.0 163:294.0 170:149.0 172:440.0 173:95.0 174:204.0 175:362.0 176:304.0 177:185.0 184:178.0 185:110.0 186:58.0 187:5.0 188:229.0 189:711.0 190:468.0 191:382.0 200:66.0 201:54.0 202:406.0 203:230.0 204:1100.0 205:6302.0 206:1310.0 207:452.0 208:10.0 214:1.0 215:24.0 216:228.0 217:10935.0 218:6460.0 219:1748.0 220:466.0 221:199.0 224:92.0 230:297.0 231:58.0 232:45.0 243:178.0 244:67.0 246:18.0 248:122.0 249:2258.0 250:390.0 251:92.0 260:73.0 261:15.0 265:5.0 274:30.0 277:3.0 291:84.0 292:29.0 303:3.0 304:170.0 305:27.0 317:11.0 319:114.0 320:36.0 321:20.0 332:131.0 333:16.0 371:209.0 372:47.0 424:3.0 438:78.0 440:30.0 453:91.0 454:33.0 2781043 JPIJQSOTBSSVTP-PWNYCUMCSA-N erythritol 471922 217 92 86:57.0 87:443.0 89:682.0 90:92.0 99:480.0 100:41.0 101:1823.0 103:7046.0 104:676.0 105:300.0 106:59.0 109:27.0 111:45.0 113:474.0 115:473.0 116:1861.0 117:6123.0 118:476.0 119:295.0 127:453.0 129:1559.0 130:129.0 131:448.0 133:1902.0 134:216.0 144:53.0 147:9776.0 148:785.0 149:656.0 158:25.0 159:8.0 163:98.0 169:60.0 174:40.0 175:153.0 176:58.0 177:60.0 183:21.0 189:1255.0 190:194.0 191:893.0 196:28.0 201:50.0 203:23.0 204:946.0 205:2257.0 206:173.0 207:79.0 211:25.0 215:36.0 216:20.0 217:3970.0 218:660.0 219:26.0 221:210.0 222:60.0 223:40.0 225:43.0 233:20.0 236:23.0 240:21.0 241:23.0 246:27.0 249:14.0 250:11.0 251:21.0 260:23.0 261:25.0 278:10.0 280:8.0 293:87.0 294:30.0 296:10.0 305:36.0 307:98.0 322:9.0 343:16.0 428:13.0 463:30.0 475:13.0 488:21.0 C00503 222285 UNXHWFMMPAWVPI-ZXZARUISSA-N enolpyruvate NIST 234394 217 16823 85:72.0 86:319.0 87:712.0 88:700.0 89:28.0 90:24.0 91:16.0 92:32.0 93:3.0 97:16.0 99:126.0 100:271.0 101:92.0 102:495.0 103:57.0 104:47.0 105:38.0 106:90.0 107:819.0 108:294.0 110:702.0 111:342.0 113:543.0 114:39.0 115:324.0 118:82.0 120:96.0 124:11.0 125:301.0 126:257.0 127:693.0 130:102.0 131:827.0 133:419.0 134:585.0 136:215.0 137:19.0 143:30.0 144:43.0 146:3.0 147:26175.0 148:4289.0 149:2351.0 150:45.0 151:100.0 152:39.0 153:16.0 166:2.0 168:74.0 171:16.0 173:92.0 180:3.0 184:366.0 185:177.0 186:52.0 189:740.0 190:150.0 198:30.0 199:85.0 201:124.0 202:1.0 209:13.0 213:32.0 215:31.0 217:3207.0 218:576.0 219:243.0 228:13.0 244:71.0 245:10.0 246:7.0 253:4.0 255:35.0 262:4.0 266:6.0 269:4.0 274:14.0 277:3.0 280:18.0 288:14.0 318:18.0 326:4.0 331:11.0 332:3.0 336:24.0 340:10.0 346:2.0 359:21.0 361:4.0 363:1.0 367:7.0 376:18.0 379:3.0 380:1.0 382:2.0 385:12.0 387:2.0 391:5.0 395:1.0 399:4.0 402:10.0 404:5.0 407:2.0 412:1.0 413:20.0 414:3.0 415:1.0 427:1.0 429:22.0 431:6.0 435:2.0 441:13.0 445:2.0 448:2.0 449:14.0 457:10.0 464:9.0 466:3.0 468:1.0 469:19.0 497:7.0 C00074 1005 DTBNBXWJWCWCIK-UHFFFAOYSA-N dodecanoic acid, isopropanol ester NIST 536494 200 41895 85:7286.0 86:804.0 87:8254.0 88:1521.0 89:1305.0 90:88.0 92:18.0 93:821.0 94:87.0 95:3440.0 96:1031.0 97:5404.0 98:3536.0 99:1416.0 100:171.0 101:4220.0 102:21829.0 103:3225.0 106:94.0 107:1074.0 108:81.0 109:1770.0 110:1456.0 111:1860.0 112:702.0 113:127.0 114:166.0 115:4015.0 116:450.0 117:107.0 121:421.0 123:515.0 124:117.0 125:429.0 128:69.0 129:5924.0 130:629.0 131:82.0 138:313.0 139:205.0 140:209.0 143:2216.0 144:214.0 146:48.0 151:35.0 153:13.0 157:3366.0 158:363.0 162:23.0 163:292.0 164:55.0 165:54.0 167:84.0 170:2.0 171:1031.0 172:80.0 174:342.0 175:38.0 176:57.0 180:2.0 181:258.0 182:32.0 183:4780.0 184:709.0 185:468.0 186:9.0 199:115.0 200:5512.0 201:4273.0 202:498.0 213:4.0 215:103.0 227:13.0 229:79.0 234:1.0 242:78.0 243:31.0 256:24.0 260:13.0 274:1.0 287:23.0 289:23.0 294:39.0 296:6.0 313:4.0 318:6.0 341:13.0 357:346.0 358:35.0 359:11.0 371:2.0 385:8.0 386:7.0 417:1.0 419:4.0 420:9.0 421:7.0 448:17.0 452:3.0 453:2.0 460:17.0 484:10.0 500:3.0 UJPPXNXOEVDSRW-UHFFFAOYSA-N digitoxose 521798 117 102873 85:457.0 86:163.0 87:659.0 88:339.0 89:921.0 90:74.0 94:67.0 95:60.0 99:309.0 100:148.0 101:4639.0 102:631.0 103:5163.0 104:482.0 105:273.0 110:87.0 113:223.0 114:101.0 115:234.0 116:1535.0 117:20276.0 118:1905.0 119:936.0 120:45.0 122:44.0 129:2434.0 130:445.0 131:2119.0 132:181.0 133:2098.0 134:427.0 135:93.0 137:49.0 138:14.0 141:34.0 145:96.0 147:6482.0 148:1156.0 149:564.0 150:124.0 151:105.0 152:57.0 153:29.0 157:72.0 158:74.0 159:270.0 162:11.0 169:44.0 171:52.0 173:66.0 175:230.0 177:85.0 180:29.0 184:48.0 185:58.0 189:310.0 190:118.0 191:439.0 193:66.0 194:24.0 196:26.0 198:48.0 199:59.0 200:60.0 203:940.0 204:193.0 205:1001.0 206:82.0 207:182.0 217:145.0 218:129.0 219:734.0 220:118.0 225:9.0 233:98.0 264:10.0 277:1484.0 278:238.0 279:129.0 280:49.0 283:16.0 293:9.0 296:16.0 307:38.0 314:23.0 319:9.0 330:13.0 347:16.0 353:13.0 355:11.0 359:40.0 361:17.0 364:67.0 365:39.0 372:29.0 380:25.0 390:21.0 395:21.0 397:30.0 398:14.0 451:20.0 452:33.0 458:25.0 465:38.0 466:27.0 469:18.0 486:16.0 490:27.0 491:22.0 495:68.0 497:19.0 94168 JWFRNGYBHLBCMB-NGJCXOISSA-N digalacturonic acid 950338 233 100937 85:1300.0 86:962.0 88:584.0 89:9850.0 90:1043.0 91:514.0 92:156.0 94:47.0 95:206.0 96:500.0 99:1696.0 100:1014.0 101:3233.0 102:629.0 103:4809.0 104:572.0 105:3304.0 106:386.0 107:71.0 110:626.0 111:700.0 112:248.0 113:2203.0 114:2417.0 115:1471.0 116:1340.0 117:1927.0 118:252.0 119:976.0 120:159.0 122:68.0 123:207.0 126:260.0 127:1028.0 128:445.0 129:7000.0 130:1784.0 131:2639.0 132:548.0 133:5796.0 134:494.0 135:431.0 136:47.0 138:11.0 140:161.0 141:743.0 142:795.0 143:10416.0 144:1184.0 145:1711.0 146:365.0 147:25203.0 148:4409.0 149:3335.0 150:170.0 151:229.0 152:130.0 153:224.0 154:343.0 155:351.0 156:332.0 157:1674.0 158:359.0 159:289.0 160:8641.0 161:1500.0 162:353.0 163:450.0 164:86.0 166:107.0 167:85.0 168:1186.0 169:5409.0 170:815.0 171:1184.0 172:162.0 173:443.0 174:2120.0 175:513.0 176:36.0 177:187.0 181:88.0 184:232.0 185:70.0 186:322.0 187:306.0 189:2271.0 190:508.0 191:1252.0 192:264.0 193:559.0 194:119.0 196:60.0 198:293.0 200:111.0 201:111.0 202:182.0 203:163.0 204:23144.0 205:4362.0 206:1593.0 207:321.0 209:62.0 210:212.0 211:31.0 212:160.0 213:20.0 214:224.0 215:578.0 216:321.0 217:18051.0 218:3803.0 219:1600.0 220:225.0 221:867.0 222:250.0 223:50.0 225:87.0 226:313.0 228:171.0 229:309.0 230:890.0 231:508.0 232:164.0 233:3732.0 234:735.0 235:251.0 237:27.0 239:41.0 240:603.0 241:534.0 242:437.0 243:624.0 244:840.0 245:1839.0 246:527.0 247:99.0 248:84.0 254:44.0 256:333.0 257:1386.0 258:451.0 265:47.0 266:88.0 272:641.0 273:611.0 274:373.0 279:22.0 282:46.0 284:27.0 285:505.0 286:191.0 287:220.0 288:39.0 291:306.0 292:2026.0 293:534.0 294:169.0 295:12.0 302:82.0 303:127.0 304:78.0 305:2378.0 306:584.0 307:230.0 308:61.0 309:32.0 314:676.0 315:105.0 316:208.0 320:19.0 327:15.0 331:295.0 332:2582.0 333:2049.0 334:654.0 335:314.0 346:54.0 347:220.0 359:33.0 375:705.0 376:294.0 377:215.0 378:94.0 379:23.0 388:51.0 392:30.0 404:67.0 407:30.0 418:33.0 422:30.0 427:25.0 447:42.0 448:33.0 449:123.0 450:54.0 468:37.0 C02273 439694 IGSYEZFZPOZFNC-LKIWRGPLSA-N deoxypentitol 528774 231 33037 87:25.0 89:344.0 90:21.0 101:747.0 102:136.0 103:1141.0 104:17.0 105:123.0 111:54.0 113:68.0 114:9.0 115:1403.0 117:1187.0 118:109.0 119:126.0 128:82.0 129:1844.0 130:246.0 131:413.0 132:69.0 133:945.0 134:35.0 135:18.0 140:208.0 141:182.0 142:167.0 144:282.0 145:197.0 147:3278.0 148:300.0 149:544.0 151:15.0 155:310.0 156:93.0 157:179.0 158:52.0 159:66.0 163:39.0 164:96.0 165:2.0 171:3.0 172:76.0 173:64.0 175:73.0 177:82.0 183:1.0 185:1.0 188:69.0 189:132.0 190:39.0 191:125.0 199:35.0 201:61.0 203:233.0 204:108.0 205:830.0 206:129.0 215:1046.0 216:190.0 217:1206.0 218:249.0 219:103.0 221:6.0 226:16.0 229:38.0 230:553.0 231:2073.0 232:468.0 233:167.0 234:11.0 241:5.0 244:31.0 245:77.0 246:15.0 257:36.0 328:9.0 329:11.0 330:10.0 332:7.0 384:1.0 415:14.0 427:2.0 449:7.0 270738 FJGNTEKSQVNVTJ-UHFFFAOYSA-N dehydroascorbic acid 633423 173 3163 85:4938.0 86:2632.0 87:3842.0 88:1599.0 89:36445.0 90:4196.0 91:3962.0 92:500.0 94:671.0 95:633.0 96:448.0 97:1730.0 98:1823.0 99:5999.0 100:7321.0 101:16741.0 102:6187.0 103:11081.0 104:1207.0 105:674.0 106:1178.0 108:899.0 109:458.0 110:290.0 111:2948.0 112:1836.0 113:6752.0 114:2900.0 115:4370.0 116:6371.0 117:18187.0 118:3044.0 119:4528.0 120:1247.0 121:273.0 124:120.0 126:1913.0 127:3252.0 128:2063.0 129:59775.0 130:9498.0 131:9760.0 132:131.0 133:22246.0 134:1052.0 135:2576.0 136:211.0 137:421.0 138:246.0 139:110.0 140:936.0 141:1379.0 142:1853.0 143:103.0 144:1400.0 145:546.0 146:4235.0 147:64962.0 148:12890.0 149:11517.0 150:976.0 151:1319.0 152:101.0 153:298.0 154:685.0 155:1102.0 156:4854.0 157:135674.0 158:20234.0 159:8162.0 160:1416.0 161:514.0 162:564.0 163:4118.0 164:697.0 165:455.0 166:137.0 167:206.0 168:525.0 169:1695.0 170:1317.0 171:1335.0 172:4396.0 173:156842.0 174:23128.0 175:8648.0 176:7986.0 177:704.0 178:519.0 179:190.0 181:207.0 182:701.0 183:1427.0 184:1461.0 185:732.0 186:1670.0 187:1007.0 188:765.0 189:2473.0 190:1301.0 191:2771.0 192:955.0 197:85.0 198:992.0 199:207.0 200:577.0 201:1021.0 202:432.0 203:1345.0 204:1770.0 205:1439.0 206:369.0 207:1122.0 208:41.0 209:296.0 210:84.0 211:399.0 212:362.0 213:479.0 214:2337.0 215:1352.0 216:1979.0 217:2013.0 218:2196.0 219:875.0 220:35.0 221:1058.0 222:271.0 223:206.0 224:173.0 226:640.0 227:361.0 228:1440.0 229:1497.0 230:2769.0 231:10058.0 232:2822.0 233:871.0 234:1293.0 235:656.0 237:163.0 238:191.0 239:168.0 240:130.0 241:220.0 242:154.0 243:217.0 244:1846.0 245:22607.0 246:8560.0 247:4348.0 248:1236.0 249:258.0 250:230.0 251:86.0 252:271.0 255:279.0 256:992.0 257:2289.0 258:1377.0 259:598.0 260:291.0 261:281.0 262:240.0 263:267.0 265:132.0 268:49.0 270:128.0 271:280.0 272:1614.0 273:263.0 274:730.0 275:390.0 276:162.0 277:358.0 278:212.0 279:135.0 282:15.0 283:48.0 284:46.0 286:446.0 287:149.0 288:1672.0 289:536.0 290:444.0 291:110.0 292:226.0 293:99.0 300:431.0 301:753.0 302:153.0 303:322.0 304:459.0 305:83.0 306:277.0 307:48.0 308:135.0 313:175.0 314:174.0 315:204.0 316:27590.0 317:6583.0 318:3779.0 319:716.0 320:526.0 321:258.0 322:144.0 323:139.0 329:90.0 330:187.0 331:193.0 332:615.0 333:567.0 335:211.0 337:69.0 338:16.0 340:69.0 344:20.0 345:265.0 346:224.0 347:461.0 348:407.0 349:444.0 350:128.0 351:235.0 352:62.0 353:199.0 356:45.0 358:49.0 359:60.0 361:211.0 362:177.0 363:178.0 364:256.0 366:149.0 367:82.0 371:20.0 374:8.0 376:135.0 377:36.0 378:709.0 380:275.0 381:127.0 382:133.0 383:121.0 385:82.0 387:61.0 390:416.0 391:161.0 392:123.0 393:237.0 394:95.0 395:16.0 397:99.0 400:2.0 403:8.0 404:4.0 405:114.0 406:431.0 407:248.0 408:53.0 411:55.0 412:37.0 413:61.0 414:142.0 416:12.0 418:32.0 419:10.0 421:25.0 422:110.0 423:387.0 424:7.0 425:22.0 426:92.0 430:24.0 432:172.0 434:127.0 437:21.0 440:32.0 441:24.0 442:39.0 444:24.0 445:52.0 448:138.0 450:11.0 455:74.0 458:55.0 460:31.0 462:24.0 463:111.0 466:19.0 468:74.0 470:69.0 471:57.0 478:46.0 480:197.0 482:69.0 483:164.0 486:5.0 490:57.0 497:13.0 499:4.0 C05422 440667 SBJKKFFYIZUCET-JLAZNSOCSA-N cystine 804619 218 94 85:108.0 86:247.0 87:139.0 88:76.0 89:69.0 91:149.0 92:44.0 93:30.0 95:38.0 98:79.0 99:84.0 100:3048.0 101:429.0 102:207.0 103:131.0 104:31.0 109:39.0 111:37.0 114:248.0 115:750.0 116:370.0 117:152.0 118:99.0 119:32.0 120:118.0 121:41.0 122:20.0 128:86.0 129:101.0 130:257.0 131:402.0 132:617.0 133:343.0 134:123.0 135:57.0 143:27.0 144:115.0 145:43.0 146:3584.0 147:1813.0 148:1380.0 149:261.0 156:21.0 157:29.0 158:55.0 160:66.0 167:29.0 172:110.0 173:20.0 174:87.0 178:272.0 179:44.0 188:147.0 194:27.0 195:18.0 201:20.0 202:50.0 203:99.0 205:31.0 207:52.0 216:208.0 218:3003.0 219:625.0 220:327.0 221:84.0 230:22.0 232:341.0 241:16.0 243:13.0 246:15.0 250:69.0 260:32.0 264:234.0 265:140.0 266:534.0 267:67.0 268:64.0 274:12.0 277:25.0 281:20.0 288:47.0 289:53.0 290:16.0 296:42.0 297:151.0 299:39.0 300:23.0 302:24.0 303:23.0 308:13.0 317:31.0 322:33.0 332:16.0 338:18.0 339:32.0 347:17.0 367:20.0 382:14.0 411:142.0 487:14.0 C01420 595 LEVWYRKDKASIDU-UHFFFAOYSA-N cysteine 500158 220 65 86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0 C00097 5862 XUJNEKJLAYXESH-REOHCLBHSA-N creatinine 502599 115 31 85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0 C00791 588 DDRJAANPRJIHGJ-UHFFFAOYSA-N conduritol-beta-epoxide 675635 318 2670 85:36.0 86:264.0 87:119.0 89:71.0 90:3.0 96:4.0 97:45.0 100:25.0 101:25.0 102:89.0 103:1499.0 104:98.0 106:19.0 108:25.0 110:52.0 111:13.0 113:96.0 114:7.0 115:120.0 116:89.0 117:65.0 120:22.0 121:16.0 122:20.0 125:21.0 126:64.0 127:5.0 128:52.0 129:2124.0 130:118.0 131:398.0 132:68.0 133:1415.0 139:13.0 140:24.0 141:13.0 142:4.0 143:397.0 144:106.0 146:101.0 147:5675.0 148:698.0 149:369.0 150:2.0 153:7.0 154:265.0 159:257.0 160:21.0 161:150.0 162:2.0 164:1.0 167:6.0 169:31.0 171:69.0 172:1.0 174:7.0 176:19.0 177:98.0 178:19.0 179:437.0 180:61.0 182:17.0 184:26.0 185:24.0 187:24.0 189:113.0 190:146.0 191:2677.0 192:388.0 193:165.0 197:141.0 198:1.0 199:61.0 200:33.0 202:8.0 204:806.0 205:402.0 206:111.0 208:1.0 211:9.0 213:15.0 215:50.0 217:4038.0 218:487.0 219:244.0 220:186.0 221:455.0 222:43.0 223:2.0 227:30.0 228:8.0 229:11.0 230:77.0 233:165.0 234:14.0 237:7.0 239:75.0 240:3.0 241:257.0 242:41.0 243:116.0 244:58.0 247:15.0 253:22.0 255:23.0 256:8.0 257:681.0 258:125.0 260:77.0 261:37.0 265:1048.0 266:188.0 267:197.0 268:72.0 270:11.0 271:17.0 272:24.0 274:15.0 277:1.0 278:4.0 279:26.0 282:19.0 283:9.0 286:27.0 288:14.0 289:59.0 291:247.0 292:34.0 293:78.0 295:12.0 298:26.0 300:18.0 301:16.0 304:10.0 305:2404.0 306:625.0 307:293.0 308:31.0 309:5.0 314:34.0 315:109.0 316:16.0 317:40.0 318:2741.0 319:988.0 320:374.0 321:61.0 322:23.0 325:33.0 326:28.0 331:512.0 332:127.0 333:7.0 335:28.0 336:3.0 341:13.0 342:7.0 344:8.0 349:4.0 354:11.0 357:13.0 361:27.0 367:139.0 368:148.0 369:104.0 370:3.0 371:6.0 384:1.0 386:6.0 390:6.0 393:38.0 394:13.0 395:12.0 396:1.0 403:5.0 407:3.0 413:5.0 419:109.0 424:33.0 432:119.0 433:160.0 434:80.0 435:23.0 443:18.0 452:4.0 455:13.0 460:2.0 467:7.0 472:1.0 479:9.0 485:3.0 491:1.0 492:5.0 497:17.0 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N citrulline 621404 157 1712 85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0 C00327 9750 RHGKLRLOHDJJDR-BYPYZUCNSA-N citric acid 617342 273 288 85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 C00158 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N citramalic acid 456203 247 16826 85:1091.0 86:111.0 98:257.0 99:18.0 100:60.0 101:12.0 110:204.0 113:1.0 114:49.0 115:1851.0 116:213.0 117:396.0 130:232.0 131:61.0 132:133.0 133:455.0 134:36.0 142:43.0 143:196.0 145:620.0 147:3368.0 148:292.0 149:356.0 157:133.0 163:393.0 172:749.0 173:94.0 184:92.0 185:314.0 189:130.0 190:22.0 203:434.0 204:37.0 205:70.0 214:79.0 215:43.0 217:200.0 221:78.0 222:7.0 230:23.0 231:379.0 232:100.0 233:195.0 247:2042.0 248:406.0 249:90.0 259:394.0 260:74.0 261:33.0 262:3.0 276:5.0 277:34.0 291:5.0 292:25.0 321:160.0 322:80.0 323:53.0 331:1.0 349:65.0 351:6.0 355:9.0 364:17.0 365:15.0 366:26.0 367:25.0 371:20.0 375:7.0 381:4.0 383:49.0 384:23.0 391:8.0 398:26.0 400:1.0 402:14.0 403:12.0 404:4.0 405:5.0 414:2.0 419:19.0 420:15.0 431:31.0 432:4.0 436:2.0 441:21.0 456:24.0 467:13.0 471:5.0 473:4.0 474:9.0 475:31.0 478:5.0 483:1.0 484:7.0 489:11.0 C00815 1081 XFTRTWQBIOMVPK-UHFFFAOYSA-N cellobiose 932179 204 1373 85:169.0 86:40.0 87:224.0 89:1164.0 93:16.0 95:81.0 96:78.0 97:144.0 99:39.0 100:142.0 101:420.0 102:239.0 103:2566.0 104:303.0 105:530.0 107:39.0 108:20.0 113:215.0 114:2.0 115:122.0 116:171.0 117:1882.0 119:55.0 123:25.0 125:56.0 127:215.0 129:1861.0 130:230.0 131:535.0 132:80.0 133:993.0 141:125.0 142:21.0 143:419.0 144:69.0 145:87.0 146:72.0 147:5903.0 148:921.0 149:340.0 155:337.0 156:102.0 157:308.0 159:101.0 160:711.0 161:166.0 162:103.0 163:212.0 165:54.0 166:53.0 167:40.0 169:754.0 170:151.0 171:22.0 173:147.0 177:72.0 183:91.0 187:25.0 189:441.0 191:683.0 192:99.0 193:4.0 200:19.0 203:74.0 204:3798.0 205:1516.0 206:247.0 210:83.0 216:40.0 217:2047.0 218:429.0 219:68.0 220:36.0 221:143.0 229:139.0 231:159.0 232:71.0 233:137.0 241:13.0 243:224.0 244:122.0 245:51.0 246:46.0 247:56.0 254:10.0 255:39.0 256:9.0 257:90.0 259:66.0 262:59.0 269:77.0 270:77.0 271:387.0 272:77.0 273:91.0 274:50.0 275:63.0 277:34.0 279:57.0 281:52.0 288:46.0 289:35.0 290:16.0 292:15.0 295:34.0 300:12.0 302:37.0 305:93.0 310:38.0 311:60.0 313:60.0 314:50.0 315:29.0 317:80.0 318:44.0 319:476.0 320:181.0 321:114.0 322:73.0 324:43.0 325:52.0 329:71.0 331:146.0 332:98.0 347:20.0 348:32.0 349:66.0 356:7.0 358:70.0 359:78.0 360:71.0 361:1011.0 362:372.0 363:206.0 364:13.0 365:27.0 367:19.0 371:44.0 377:25.0 378:47.0 379:25.0 381:47.0 382:17.0 384:34.0 386:46.0 389:48.0 390:63.0 393:34.0 414:50.0 419:37.0 426:14.0 451:13.0 470:21.0 499:35.0 C01971 6255 GUBGYTABKSRVRQ-QUYVBRFLSA-N catechol 376695 254 31654 91:577.0 92:334.0 93:115.0 95:3.0 99:82.0 100:110.0 103:11.0 105:263.0 107:8.0 108:313.0 109:65.0 114:59.0 123:37.0 127:337.0 130:41.0 131:58.0 132:7.0 133:23.0 134:138.0 135:40.0 136:2070.0 137:379.0 138:55.0 143:19.0 149:304.0 151:2501.0 152:226.0 153:73.0 161:9.0 165:10.0 166:1403.0 167:230.0 168:17.0 171:128.0 172:68.0 173:10.0 178:5.0 179:97.0 181:38.0 182:33.0 186:72.0 193:38.0 195:8.0 199:3.0 200:7.0 209:12.0 211:10.0 223:68.0 224:6.0 239:1241.0 240:297.0 241:121.0 254:1884.0 255:453.0 256:143.0 257:35.0 260:6.0 261:1.0 311:1.0 325:33.0 329:4.0 333:1.0 345:4.0 372:3.0 374:5.0 391:8.0 410:17.0 426:6.0 446:6.0 447:5.0 466:6.0 490:4.0 495:3.0 C00090 289 YCIMNLLNPGFGHC-UHFFFAOYSA-N caprylic acid 343457 201 6866 85:59.0 86:798.0 87:223.0 88:510.0 89:1377.0 90:189.0 95:33.0 97:16.0 98:32.0 99:40.0 100:399.0 101:2158.0 102:361.0 103:5236.0 104:718.0 105:608.0 106:42.0 109:166.0 110:56.0 113:210.0 114:71.0 115:93.0 116:330.0 117:11722.0 118:1237.0 119:890.0 120:77.0 126:65.0 129:2848.0 130:455.0 131:1940.0 132:1583.0 133:4028.0 134:684.0 135:115.0 140:1.0 142:10.0 143:100.0 145:423.0 146:62.0 147:4390.0 148:1733.0 149:996.0 150:204.0 155:2.0 156:2.0 157:95.0 159:256.0 161:22.0 163:118.0 164:33.0 168:151.0 173:69.0 174:1128.0 175:777.0 176:295.0 177:209.0 187:36.0 188:13.0 192:30.0 199:2.0 200:2.0 201:2573.0 202:416.0 203:338.0 204:445.0 205:2222.0 206:569.0 208:12.0 217:91.0 219:177.0 220:137.0 221:172.0 224:2.0 229:5.0 232:10.0 233:3.0 234:21.0 238:6.0 239:7.0 240:1.0 241:2.0 252:2.0 253:2.0 254:10.0 256:5.0 257:3.0 258:1.0 260:3.0 261:1.0 262:6.0 264:8.0 266:19.0 270:2.0 271:3.0 272:1.0 273:1.0 274:4.0 279:49.0 280:17.0 282:1.0 287:29.0 289:14.0 290:8.0 292:1.0 293:101.0 294:11.0 295:32.0 304:4.0 307:3.0 308:4.0 309:4.0 310:26.0 311:1.0 313:2.0 318:2.0 324:3.0 325:17.0 326:89.0 327:10.0 329:25.0 330:11.0 339:6.0 340:7.0 341:27.0 342:16.0 343:39.0 344:16.0 345:8.0 346:23.0 356:25.0 357:14.0 358:30.0 359:44.0 360:52.0 361:7.0 363:27.0 364:34.0 376:21.0 377:11.0 378:17.0 379:17.0 380:10.0 388:2.0 390:6.0 391:27.0 392:11.0 394:25.0 396:2.0 407:9.0 408:21.0 409:13.0 410:8.0 413:9.0 419:6.0 421:15.0 422:19.0 425:32.0 426:42.0 428:14.0 432:10.0 433:5.0 437:1.0 441:11.0 443:7.0 446:39.0 455:7.0 459:8.0 462:17.0 472:11.0 473:9.0 477:11.0 478:39.0 479:15.0 481:5.0 483:4.0 486:6.0 494:13.0 498:6.0 C06423 379 WWZKQHOCKIZLMA-UHFFFAOYSA-N capric acid 452386 229 50422 86:58.0 95:73.0 100:128.0 115:203.0 116:59.0 117:1692.0 118:22.0 129:683.0 130:12.0 131:212.0 132:438.0 143:65.0 145:173.0 154:11.0 168:16.0 183:18.0 185:23.0 201:16.0 229:495.0 230:98.0 243:21.0 244:16.0 338:5.0 388:4.0 421:13.0 452:4.0 478:6.0 497:4.0 C01571 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N butyrolactam NIST 277199 142 2047 85:20.0 86:58.0 88:236.0 89:101.0 99:89.0 100:965.0 101:112.0 102:36.0 107:15.0 108:64.0 110:113.0 112:60.0 113:20.0 114:80.0 115:83.0 116:36.0 134:97.0 140:21.0 142:4184.0 143:458.0 144:89.0 155:31.0 156:217.0 157:779.0 158:23.0 173:153.0 184:27.0 185:7.0 199:33.0 213:132.0 302:10.0 306:2.0 314:3.0 12025 HNJBEVLQSNELDL-UHFFFAOYSA-N butane-2,3-diol NIST 205778 117 485 86:129.0 87:1127.0 88:621.0 94:64.0 101:985.0 102:817.0 103:711.0 104:132.0 105:215.0 106:25.0 110:70.0 113:133.0 115:634.0 116:608.0 117:34024.0 118:3483.0 119:1369.0 120:52.0 125:36.0 127:157.0 129:384.0 131:1115.0 132:285.0 133:2648.0 135:67.0 138:16.0 139:52.0 141:34.0 142:52.0 144:30.0 145:56.0 147:9540.0 148:2021.0 149:1454.0 150:98.0 157:44.0 161:36.0 166:51.0 167:48.0 170:14.0 171:19.0 174:45.0 177:22.0 181:48.0 185:47.0 187:41.0 196:35.0 202:21.0 203:25.0 204:27.0 206:16.0 209:16.0 214:13.0 216:27.0 217:31.0 219:299.0 220:70.0 222:28.0 225:25.0 226:14.0 230:23.0 239:9.0 246:16.0 251:14.0 255:11.0 256:18.0 258:7.0 260:18.0 263:22.0 265:23.0 267:19.0 268:30.0 277:17.0 278:30.0 279:14.0 283:38.0 285:41.0 286:25.0 287:12.0 289:13.0 293:26.0 294:12.0 297:26.0 298:14.0 299:41.0 300:26.0 301:39.0 302:15.0 304:13.0 305:14.0 306:17.0 307:34.0 309:28.0 310:37.0 311:9.0 312:12.0 313:20.0 314:47.0 318:21.0 321:12.0 323:39.0 325:17.0 330:35.0 331:14.0 332:31.0 338:15.0 344:45.0 348:15.0 360:20.0 364:22.0 365:9.0 368:30.0 369:19.0 372:20.0 373:25.0 374:28.0 377:18.0 378:12.0 381:9.0 382:25.0 383:26.0 385:14.0 391:35.0 402:17.0 409:15.0 416:14.0 435:21.0 442:17.0 443:53.0 446:44.0 452:8.0 454:12.0 459:39.0 463:10.0 468:29.0 474:24.0 475:22.0 477:34.0 478:13.0 481:48.0 495:15.0 C03046 262 OWBTYPJTUOEWEK-UHFFFAOYSA-N beta-alanine 435564 248 148 85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 C00099 239 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzoic acid 339067 179 36 86:343.0 87:342.0 88:702.0 89:324.0 90:144.0 91:469.0 93:84.0 95:73.0 98:224.0 101:459.0 102:419.0 103:2363.0 105:19922.0 106:1506.0 107:541.0 108:41.0 109:28.0 115:81.0 116:11012.0 117:1187.0 118:403.0 119:326.0 120:194.0 121:192.0 128:258.0 130:1267.0 131:785.0 132:5944.0 133:1178.0 134:622.0 135:12484.0 136:1522.0 137:356.0 139:52.0 144:953.0 146:581.0 149:399.0 158:68.0 159:237.0 160:66.0 161:45.0 163:48.0 167:18.0 169:14.0 178:46.0 179:11997.0 180:1513.0 181:445.0 182:55.0 184:37.0 188:108.0 193:73.0 194:797.0 195:74.0 219:190.0 234:165.0 237:19.0 255:24.0 270:29.0 271:17.0 286:14.0 287:14.0 289:27.0 291:17.0 292:21.0 297:17.0 298:13.0 320:16.0 324:22.0 329:13.0 330:27.0 347:33.0 350:16.0 390:23.0 396:23.0 399:21.0 402:25.0 409:21.0 433:19.0 443:28.0 445:12.0 447:16.0 460:17.0 462:12.0 478:20.0 486:23.0 492:29.0 497:16.0 C00180 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N azelaic acid 610651 317 16968 85:2096.0 86:1225.0 87:259.0 88:843.0 89:1168.0 90:288.0 91:1560.0 93:4695.0 95:1119.0 96:642.0 97:6057.0 98:933.0 99:2012.0 101:684.0 102:246.0 105:938.0 106:105.0 107:5683.0 108:250.0 109:2432.0 110:689.0 111:6645.0 112:391.0 114:111.0 115:730.0 116:6544.0 117:17178.0 118:1477.0 119:992.0 123:2641.0 124:3727.0 125:2141.0 126:84.0 128:71.0 129:18035.0 130:2209.0 131:2007.0 132:1359.0 133:2234.0 134:134.0 135:1966.0 136:150.0 137:174.0 139:255.0 143:1754.0 144:584.0 145:2153.0 146:219.0 147:8702.0 148:1308.0 149:20836.0 150:3244.0 151:2729.0 152:10333.0 153:2802.0 154:178.0 155:621.0 156:672.0 157:971.0 158:1486.0 159:2054.0 160:153.0 161:22.0 162:375.0 163:76.0 165:52.0 169:621.0 170:205.0 171:2784.0 172:320.0 173:113.0 174:149.0 179:496.0 183:1456.0 184:391.0 185:1777.0 186:252.0 187:202.0 188:516.0 189:245.0 190:56.0 192:193.0 194:191.0 197:472.0 199:2005.0 200:608.0 201:10127.0 202:1700.0 203:1220.0 204:4.0 205:192.0 207:2465.0 208:224.0 209:785.0 210:191.0 212:11.0 213:254.0 214:1410.0 215:261.0 216:77.0 217:1560.0 218:850.0 219:1441.0 220:122.0 225:673.0 226:56.0 227:192.0 231:46.0 232:85.0 233:140.0 234:1015.0 235:110.0 236:133.0 242:240.0 243:248.0 244:99.0 245:34.0 246:38.0 249:660.0 250:87.0 253:26.0 257:433.0 259:5.0 260:510.0 261:82.0 262:223.0 263:84.0 264:7.0 272:9.0 273:672.0 274:108.0 275:171.0 276:10.0 277:17.0 278:40.0 279:2.0 281:19.0 285:6.0 286:181.0 287:52.0 289:7.0 292:5.0 293:852.0 294:228.0 295:87.0 298:5.0 299:21.0 300:13.0 301:145.0 307:7.0 308:338.0 309:37.0 310:42.0 311:35.0 313:79.0 315:12.0 316:135.0 317:7826.0 318:1956.0 319:806.0 320:70.0 325:12.0 326:2.0 330:26.0 331:33.0 332:7.0 333:1.0 334:15.0 335:15.0 339:3.0 340:1.0 341:27.0 343:31.0 344:10.0 345:56.0 346:36.0 359:51.0 361:32.0 363:152.0 365:42.0 366:4.0 371:25.0 375:22.0 378:52.0 385:2.0 386:12.0 387:28.0 388:4.0 390:1.0 393:1.0 394:1.0 408:1.0 409:4.0 410:3.0 417:15.0 418:5.0 424:1.0 432:1.0 443:8.0 446:6.0 447:10.0 448:4.0 449:25.0 450:2.0 452:2.0 461:12.0 463:17.0 464:12.0 465:8.0 466:2.0 472:18.0 486:7.0 489:13.0 490:16.0 497:8.0 498:7.0 499:10.0 C08261 2266 BDJRBEYXGGNYIS-UHFFFAOYSA-N asparagine 553078 188 146 86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0 C00152 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N ascorbic acid 672898 332 238 85:135.0 86:135.0 87:248.0 88:196.0 89:2251.0 90:375.0 93:178.0 94:27.0 95:496.0 97:119.0 98:172.0 99:591.0 101:524.0 103:2328.0 104:337.0 105:143.0 109:261.0 111:411.0 113:46.0 114:178.0 115:672.0 116:132.0 117:10603.0 118:841.0 119:893.0 121:54.0 122:44.0 123:190.0 125:19.0 126:59.0 127:410.0 128:196.0 131:1308.0 132:231.0 133:3873.0 134:556.0 135:442.0 136:83.0 137:62.0 139:81.0 140:1.0 141:157.0 142:744.0 143:700.0 144:82.0 145:57.0 146:50.0 147:19514.0 148:3661.0 149:2433.0 150:152.0 151:220.0 153:208.0 154:158.0 155:197.0 156:112.0 157:353.0 159:216.0 162:17.0 163:100.0 164:12.0 165:72.0 168:24.0 169:429.0 170:323.0 171:66.0 172:84.0 173:193.0 175:197.0 176:63.0 177:37.0 178:58.0 179:40.0 181:45.0 183:127.0 187:86.0 188:54.0 189:181.0 190:67.0 191:360.0 192:79.0 193:103.0 197:84.0 199:147.0 200:73.0 201:301.0 202:14.0 204:36.0 205:2659.0 206:590.0 207:356.0 208:64.0 209:71.0 210:37.0 211:98.0 212:22.0 214:88.0 215:715.0 216:151.0 217:362.0 219:146.0 220:33.0 221:636.0 222:161.0 223:45.0 224:7.0 227:67.0 228:52.0 230:23.0 231:110.0 232:64.0 234:27.0 235:28.0 236:29.0 237:14.0 242:66.0 243:214.0 244:125.0 245:73.0 246:28.0 247:47.0 248:29.0 250:33.0 252:13.0 254:42.0 255:29.0 257:242.0 258:289.0 259:370.0 260:198.0 261:75.0 262:33.0 267:18.0 268:8.0 269:78.0 271:85.0 275:48.0 276:36.0 277:19.0 282:26.0 285:60.0 287:14.0 288:22.0 294:37.0 296:17.0 297:24.0 298:38.0 299:53.0 300:11.0 301:29.0 303:316.0 304:324.0 305:286.0 306:106.0 307:62.0 308:25.0 311:23.0 314:27.0 315:49.0 317:61.0 319:56.0 320:26.0 323:18.0 324:24.0 329:8.0 330:75.0 331:480.0 332:4247.0 333:1407.0 334:376.0 335:36.0 337:43.0 343:35.0 345:378.0 346:188.0 350:25.0 354:48.0 357:22.0 358:46.0 359:337.0 360:139.0 361:205.0 362:97.0 363:45.0 371:23.0 374:391.0 382:27.0 394:7.0 395:28.0 398:8.0 408:33.0 410:15.0 415:21.0 419:87.0 421:42.0 422:33.0 425:31.0 437:25.0 438:8.0 447:39.0 448:36.0 449:145.0 451:35.0 462:12.0 473:41.0 475:30.0 499:18.0 C00072 54670067 CIWBSHSKHKDKBQ-JLAZNSOCSA-N arachidic acid 856421 117 291 85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0 C06425 10467 VKOBVWXKNCXXDE-UHFFFAOYSA-N aminomalonate 455754 218 413 86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0 C00872 100714 JINBYESILADKFW-UHFFFAOYSA-N alpha-ketoglutarate 507392 198 294 85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0 C00026 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N allantoic acid 723539 259 33396 85:931.0 86:1013.0 87:7234.0 88:654.0 89:2054.0 90:248.0 91:98.0 94:95.0 95:142.0 96:47.0 97:165.0 98:350.0 99:2261.0 100:9472.0 101:4215.0 102:1387.0 103:3977.0 104:351.0 105:449.0 106:56.0 109:108.0 110:221.0 111:282.0 112:276.0 113:1431.0 114:799.0 115:1382.0 116:3650.0 117:7368.0 118:901.0 119:366.0 122:34.0 123:97.0 125:50.0 126:90.0 127:333.0 128:446.0 129:6623.0 130:1981.0 131:2146.0 132:1641.0 133:2519.0 134:247.0 135:35.0 137:164.0 138:22.0 139:104.0 140:135.0 141:447.0 142:319.0 143:1187.0 144:559.0 145:184.0 146:285.0 147:11169.0 148:1893.0 149:1161.0 150:112.0 151:28.0 152:36.0 153:179.0 154:394.0 155:391.0 156:333.0 157:2287.0 158:1288.0 159:528.0 160:217.0 161:143.0 163:114.0 164:7.0 167:111.0 168:138.0 169:277.0 170:368.0 171:1786.0 172:903.0 173:3096.0 175:366.0 179:57.0 180:22.0 181:42.0 182:57.0 183:199.0 184:334.0 185:345.0 186:624.0 187:524.0 188:513.0 189:5826.0 190:1068.0 191:603.0 194:6.0 195:126.0 196:100.0 197:124.0 198:126.0 199:70.0 200:648.0 201:481.0 202:3435.0 203:653.0 204:733.0 205:3442.0 206:656.0 207:246.0 209:73.0 210:160.0 211:146.0 212:139.0 213:544.0 214:190.0 215:211.0 216:151.0 217:1291.0 218:273.0 219:75.0 221:318.0 222:32.0 223:141.0 224:1.0 225:60.0 227:200.0 228:212.0 229:542.0 230:233.0 231:749.0 232:188.0 233:7.0 237:73.0 238:168.0 239:27.0 240:19.0 241:101.0 242:254.0 243:1576.0 244:483.0 245:219.0 246:87.0 247:34.0 251:11.0 253:7.0 255:204.0 256:68.0 257:101.0 258:327.0 259:5736.0 260:1352.0 261:570.0 262:80.0 267:37.0 269:134.0 271:113.0 273:20.0 274:534.0 275:236.0 276:17.0 277:35.0 280:14.0 281:36.0 282:13.0 283:270.0 284:142.0 285:235.0 286:44.0 287:39.0 291:89.0 292:17.0 295:70.0 296:8.0 297:1.0 298:16.0 300:27.0 301:37.0 303:40.0 305:50.0 307:32.0 311:79.0 313:61.0 314:139.0 315:16.0 319:1779.0 320:551.0 321:153.0 322:52.0 323:3.0 325:2.0 327:113.0 328:49.0 329:35.0 331:25.0 332:70.0 333:370.0 334:92.0 335:55.0 339:11.0 345:76.0 357:40.0 358:28.0 359:717.0 360:192.0 361:44.0 362:16.0 373:15.0 374:475.0 375:165.0 376:22.0 385:60.0 400:225.0 401:158.0 402:25.0 403:10.0 415:2.0 416:1.0 417:20.0 420:3.0 429:12.0 473:16.0 C00499 203 NUCLJNSWZCHRKL-UHFFFAOYSA-N alanine 243971 116 34178 85:333.0 86:2106.0 87:467.0 88:280.0 89:5.0 90:53.0 91:138.0 92:168.0 93:215.0 94:1333.0 95:43.0 96:6.0 98:74.0 99:48.0 100:4652.0 101:1063.0 102:1419.0 103:3674.0 104:501.0 105:328.0 106:3.0 108:75.0 109:236.0 110:175.0 112:94.0 114:926.0 115:860.0 116:84295.0 117:10442.0 118:3671.0 119:545.0 120:126.0 121:65.0 122:38.0 123:90.0 124:32.0 125:42.0 126:107.0 127:278.0 128:1618.0 129:278.0 130:1195.0 131:1247.0 132:780.0 133:1866.0 135:398.0 136:368.0 137:39.0 139:7.0 142:27.0 143:261.0 144:292.0 146:372.0 147:16636.0 148:3001.0 149:1208.0 150:56.0 151:156.0 154:1.0 155:10.0 157:1.0 158:89.0 159:33.0 160:61.0 162:20.0 171:25.0 172:1.0 173:9.0 174:443.0 175:142.0 176:51.0 184:797.0 185:124.0 186:37.0 188:40.0 190:3379.0 191:874.0 192:270.0 193:28.0 196:4.0 199:308.0 200:18.0 201:15.0 202:49.0 204:8.0 211:32.0 213:27.0 218:1059.0 219:188.0 220:50.0 225:9.0 227:19.0 229:2.0 230:6.0 232:7.0 233:15.0 234:5.0 273:37.0 289:237.0 290:43.0 292:3.0 302:21.0 322:5.0 340:3.0 343:3.0 345:8.0 360:6.0 372:4.0 391:5.0 397:20.0 405:25.0 408:24.0 413:22.0 416:4.0 421:4.0 432:5.0 457:8.0 467:7.0 471:5.0 474:3.0 478:5.0 481:2.0 482:6.0 499:14.0 C00041 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N adipic acid 474435 111 125 85:2037.0 86:2852.0 87:703.0 88:641.0 89:904.0 90:27.0 91:64.0 92:167.0 93:122.0 94:58.0 95:60.0 96:79.0 97:441.0 99:4029.0 100:405.0 101:502.0 102:524.0 105:259.0 107:59.0 108:26.0 109:187.0 110:362.0 111:58622.0 112:3744.0 113:1086.0 114:171.0 115:1351.0 116:2824.0 117:11244.0 118:1055.0 119:703.0 120:50.0 123:10.0 124:19.0 125:208.0 126:57.0 128:229.0 129:9390.0 130:2687.0 131:1989.0 132:910.0 133:3866.0 134:574.0 135:363.0 136:36.0 137:28.0 139:134.0 140:91.0 141:22408.0 142:2976.0 143:1671.0 144:12.0 145:426.0 146:254.0 147:25012.0 148:3888.0 149:5613.0 150:383.0 151:303.0 152:35.0 154:141.0 155:180.0 157:2340.0 158:564.0 159:5456.0 160:659.0 161:232.0 162:24.0 163:64.0 164:48.0 166:40.0 167:18.0 170:81.0 171:29.0 172:8835.0 173:1327.0 174:429.0 175:115.0 177:33.0 181:23.0 183:89.0 184:59.0 185:7436.0 186:765.0 187:338.0 188:18.0 189:114.0 191:28.0 197:13.0 198:23.0 199:48.0 200:825.0 201:305.0 202:94.0 203:216.0 204:1408.0 205:327.0 206:103.0 207:55.0 211:18.0 213:19.0 215:387.0 216:72.0 217:1764.0 218:417.0 219:176.0 220:55.0 222:21.0 225:9.0 226:21.0 228:29.0 229:113.0 230:49.0 231:404.0 232:97.0 234:22.0 235:18.0 236:13.0 237:39.0 240:33.0 242:13.0 243:27.0 245:35.0 246:12.0 247:307.0 248:117.0 249:47.0 250:36.0 251:46.0 252:14.0 253:31.0 254:29.0 255:16.0 259:33.0 261:61.0 262:34.0 263:32.0 264:19.0 272:17.0 273:20.0 274:40.0 275:3283.0 276:745.0 278:61.0 284:31.0 286:15.0 288:16.0 290:49.0 291:28.0 292:40.0 297:26.0 298:39.0 304:22.0 307:23.0 310:16.0 314:31.0 315:21.0 316:32.0 318:37.0 321:28.0 322:22.0 323:26.0 324:33.0 325:17.0 327:23.0 328:36.0 329:33.0 330:27.0 332:22.0 333:26.0 335:32.0 336:29.0 342:11.0 343:15.0 345:14.0 348:24.0 349:20.0 350:32.0 354:29.0 359:37.0 361:17.0 363:13.0 364:26.0 365:35.0 369:24.0 373:26.0 374:22.0 375:13.0 377:43.0 380:30.0 382:15.0 387:26.0 389:23.0 391:38.0 392:15.0 393:42.0 398:31.0 400:17.0 406:24.0 407:18.0 408:33.0 411:29.0 413:39.0 417:38.0 421:20.0 423:28.0 424:17.0 426:34.0 427:20.0 428:20.0 430:18.0 432:15.0 435:15.0 436:12.0 437:36.0 438:25.0 439:30.0 441:14.0 444:42.0 446:28.0 448:19.0 450:25.0 455:27.0 456:32.0 458:27.0 460:28.0 461:19.0 462:27.0 465:14.0 467:38.0 468:29.0 470:25.0 472:17.0 474:10.0 475:20.0 476:36.0 478:18.0 483:35.0 484:30.0 485:36.0 486:15.0 488:31.0 490:28.0 492:37.0 493:26.0 494:18.0 495:44.0 496:28.0 497:23.0 499:33.0 C06104 196 WNLRTRBMVRJNCN-UHFFFAOYSA-N adenosine 918039 236 290 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 C00212 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N adenine 646534 264 1764 85:258.0 92:26.0 93:169.0 98:13.0 99:241.0 100:98.0 102:99.0 104:48.0 110:149.0 111:262.0 112:6.0 116:64.0 122:1.0 124:60.0 126:21.0 129:21.0 130:276.0 137:10.0 138:43.0 139:12.0 144:218.0 148:39.0 149:1110.0 150:48.0 152:17.0 153:364.0 157:26.0 158:2.0 160:15.0 162:52.0 164:56.0 165:208.0 166:57.0 167:27.0 180:42.0 192:582.0 202:3.0 205:36.0 206:131.0 219:65.0 221:9.0 223:14.0 225:69.0 226:52.0 235:9.0 237:68.0 238:3.0 255:145.0 264:2576.0 265:565.0 266:248.0 278:7.0 279:415.0 280:50.0 282:57.0 292:9.0 293:27.0 309:145.0 425:12.0 447:1.0 470:29.0 481:9.0 C00147 190 GFFGJBXGBJISGV-UHFFFAOYSA-N aconitic acid 586815 229 29 85:823.0 86:194.0 87:662.0 88:337.0 89:711.0 90:119.0 91:200.0 93:1018.0 94:224.0 95:1683.0 96:1733.0 97:6038.0 98:1174.0 99:1242.0 100:178.0 101:600.0 102:310.0 103:1548.0 104:242.0 105:655.0 107:259.0 108:172.0 109:241.0 110:546.0 111:911.0 112:674.0 113:694.0 115:1207.0 116:392.0 117:2280.0 118:273.0 119:1093.0 120:174.0 121:326.0 122:39.0 123:487.0 124:76.0 125:294.0 126:191.0 127:456.0 128:263.0 129:304.0 130:82.0 131:2456.0 132:433.0 133:12641.0 134:1547.0 135:1441.0 136:68.0 137:131.0 138:116.0 139:600.0 140:589.0 141:1958.0 142:188.0 143:858.0 144:141.0 145:165.0 146:30.0 147:68394.0 148:11613.0 149:12191.0 150:1479.0 151:543.0 152:95.0 154:177.0 155:698.0 156:491.0 157:1087.0 158:217.0 159:340.0 160:96.0 161:209.0 163:232.0 164:59.0 166:51.0 168:110.0 169:1152.0 170:278.0 171:563.0 172:174.0 173:223.0 174:29.0 175:113.0 176:36.0 177:524.0 178:117.0 179:97.0 180:39.0 182:241.0 183:650.0 184:1346.0 185:635.0 186:162.0 187:140.0 188:22.0 189:104.0 190:60.0 191:337.0 192:70.0 193:152.0 195:168.0 196:85.0 197:103.0 198:55.0 199:337.0 200:173.0 201:311.0 202:135.0 203:90.0 204:99.0 205:87.0 206:80.0 207:390.0 208:123.0 210:36.0 211:12535.0 212:1859.0 213:1080.0 214:289.0 215:5405.0 216:954.0 217:445.0 218:50.0 220:30.0 221:762.0 222:212.0 223:32.0 224:36.0 226:40.0 227:34.0 228:645.0 229:16572.0 230:3226.0 231:1403.0 232:208.0 233:41.0 236:38.0 237:26.0 239:42.0 240:42.0 241:84.0 242:57.0 243:239.0 245:375.0 246:93.0 248:41.0 252:30.0 253:28.0 254:37.0 255:48.0 256:268.0 257:983.0 258:264.0 259:335.0 260:89.0 263:47.0 265:50.0 268:45.0 270:20.0 271:53.0 272:697.0 273:455.0 274:62.0 275:105.0 278:53.0 284:97.0 285:4739.0 286:1085.0 287:966.0 288:254.0 289:118.0 291:52.0 292:28.0 293:30.0 294:29.0 295:47.0 296:28.0 297:35.0 298:27.0 300:778.0 301:231.0 302:136.0 303:364.0 304:149.0 305:28.0 306:58.0 307:36.0 308:19.0 310:41.0 311:38.0 312:52.0 313:29.0 314:22.0 316:32.0 317:53.0 318:44.0 323:34.0 324:22.0 327:39.0 328:51.0 330:85.0 331:69.0 332:44.0 333:92.0 337:36.0 338:51.0 339:31.0 340:34.0 342:33.0 344:59.0 346:533.0 347:88.0 348:80.0 349:54.0 351:45.0 353:45.0 356:24.0 359:39.0 360:23.0 364:32.0 366:23.0 370:12.0 371:29.0 374:261.0 375:3283.0 376:1199.0 377:532.0 378:147.0 379:88.0 380:60.0 381:50.0 383:60.0 386:48.0 391:63.0 392:31.0 394:35.0 397:36.0 398:50.0 399:15.0 400:39.0 402:27.0 403:20.0 404:55.0 405:27.0 408:39.0 410:25.0 414:19.0 415:50.0 416:36.0 417:27.0 419:31.0 420:12.0 422:26.0 425:38.0 426:34.0 427:43.0 429:25.0 430:48.0 431:21.0 432:50.0 433:21.0 434:53.0 435:17.0 437:21.0 438:51.0 439:35.0 440:37.0 443:31.0 444:35.0 445:62.0 446:40.0 448:28.0 451:37.0 452:27.0 453:51.0 455:36.0 456:47.0 458:23.0 459:33.0 460:25.0 462:40.0 463:20.0 465:53.0 467:31.0 468:24.0 469:53.0 471:36.0 472:20.0 473:30.0 474:23.0 475:30.0 476:35.0 477:39.0 481:40.0 482:48.0 485:25.0 487:25.0 489:38.0 490:20.0 491:33.0 493:18.0 494:18.0 497:19.0 499:30.0 500:27.0 C00417 643757 GTZCVFVGUGFEME-IWQZZHSRSA-N acetophenone NIST 238615 105 3524 86:906.0 88:164.0 89:151.0 90:168.0 91:361.0 93:122.0 100:74.0 101:78.0 105:13689.0 106:1307.0 107:1282.0 108:48.0 109:132.0 110:664.0 111:19.0 113:175.0 118:297.0 120:3526.0 121:255.0 122:31.0 123:5.0 124:44.0 130:1267.0 134:1971.0 135:186.0 136:84.0 137:138.0 140:164.0 143:283.0 144:14.0 146:236.0 151:431.0 152:157.0 153:77.0 154:24.0 155:143.0 164:6.0 167:4.0 170:21.0 173:13.0 179:24.0 184:501.0 186:37.0 199:285.0 203:30.0 207:37.0 208:47.0 212:19.0 213:2.0 217:31.0 219:40.0 220:41.0 224:34.0 226:15.0 240:10.0 244:350.0 245:20.0 246:8.0 248:34.0 252:4.0 256:1.0 262:78.0 263:23.0 266:4.0 268:22.0 269:9.0 272:8.0 274:24.0 277:1.0 281:16.0 282:27.0 292:19.0 299:19.0 300:28.0 303:19.0 307:10.0 308:9.0 310:12.0 314:15.0 317:1.0 322:4.0 338:5.0 340:49.0 347:15.0 354:13.0 370:14.0 374:1.0 379:22.0 381:17.0 388:20.0 392:9.0 394:2.0 400:29.0 408:21.0 409:1.0 412:9.0 418:5.0 422:10.0 424:6.0 428:2.0 431:8.0 433:5.0 437:52.0 443:6.0 450:7.0 451:1.0 465:28.0 473:19.0 487:1.0 497:23.0 C07113 7410 KWOLFJPFCHCOCG-UHFFFAOYSA-N 7-methylguanine NIST 768706 294 31651 85:262.0 86:94.0 90:13.0 93:4.0 94:3.0 95:30.0 98:44.0 99:972.0 100:521.0 101:141.0 102:55.0 110:97.0 111:141.0 112:12.0 113:8.0 114:24.0 115:22.0 117:134.0 123:31.0 124:48.0 125:597.0 128:42.0 129:29.0 130:588.0 131:283.0 132:12.0 138:11.0 139:46.0 140:31.0 141:31.0 143:15.0 144:12.0 145:13.0 147:46.0 150:9.0 151:57.0 153:14.0 155:25.0 156:3.0 157:93.0 158:174.0 159:10.0 168:11.0 169:21.0 171:300.0 172:45.0 173:44.0 179:23.0 180:1241.0 181:130.0 182:70.0 183:31.0 188:109.0 189:15.0 196:3.0 197:2.0 200:16.0 202:17.0 203:12.0 204:33.0 206:13.0 217:41.0 218:102.0 219:14.0 220:113.0 221:52.0 222:24.0 231:30.0 236:28.0 237:12.0 242:6.0 246:6.0 247:25.0 262:2.0 264:2.0 273:45.0 274:15.0 276:19.0 278:58.0 279:16.0 291:10.0 292:117.0 293:72.0 294:2442.0 295:644.0 296:231.0 297:34.0 307:14.0 308:52.0 309:300.0 310:85.0 311:1.0 313:2.0 316:9.0 320:4.0 322:21.0 327:9.0 334:7.0 351:6.0 367:8.0 378:1.0 380:224.0 381:73.0 382:43.0 385:2.0 394:13.0 395:78.0 396:14.0 397:9.0 406:1.0 417:9.0 459:6.0 470:1.0 476:4.0 479:14.0 487:1.0 498:3.0 6-deoxyglucitol 599776 117 92567 94:11.0 100:304.0 101:76.0 103:2237.0 104:125.0 105:2.0 107:17.0 108:3.0 111:91.0 115:237.0 117:14612.0 118:1585.0 119:511.0 124:19.0 127:18.0 129:2609.0 130:154.0 131:1029.0 135:11.0 137:25.0 143:739.0 144:63.0 147:5826.0 148:730.0 149:493.0 155:60.0 157:862.0 158:33.0 159:42.0 163:53.0 167:1.0 170:9.0 171:189.0 177:6.0 179:2.0 185:7.0 189:507.0 190:95.0 191:62.0 193:8.0 195:3.0 196:1.0 201:696.0 202:66.0 203:37.0 204:487.0 205:2392.0 206:453.0 207:7.0 211:47.0 213:49.0 215:57.0 217:1696.0 218:392.0 219:1174.0 220:151.0 221:34.0 225:3.0 227:9.0 228:4.0 229:213.0 231:537.0 232:119.0 233:42.0 234:4.0 246:23.0 253:3.0 257:5.0 259:36.0 261:16.0 265:9.0 267:5.0 275:72.0 277:372.0 278:113.0 282:5.0 283:5.0 285:16.0 291:123.0 292:46.0 297:5.0 298:8.0 301:2.0 303:5.0 305:28.0 307:90.0 312:4.0 317:1.0 319:1744.0 320:510.0 321:393.0 322:37.0 333:7.0 341:2.0 342:2.0 350:2.0 370:7.0 373:1.0 382:1.0 387:9.0 389:3.0 405:1.0 453:1.0 459:6.0 151266 SKCKOFZKJLZSFA-JGWLITMVSA-N 5'-deoxy-5'-methylthioadenosine 967036 236 21821 85:99.0 86:132.0 94:26.0 96:62.0 99:123.0 100:70.0 101:24.0 105:120.0 111:44.0 112:105.0 113:82.0 114:27.0 115:34.0 121:46.0 122:14.0 123:36.0 126:141.0 129:197.0 130:26.0 134:23.0 137:43.0 138:17.0 141:16.0 142:14.0 143:9.0 145:27.0 147:46.0 149:28.0 151:2.0 155:2.0 157:5.0 162:54.0 163:36.0 164:9.0 165:196.0 167:14.0 169:374.0 170:80.0 171:39.0 173:30.0 175:661.0 176:140.0 177:69.0 179:27.0 185:14.0 188:879.0 189:163.0 190:69.0 191:115.0 192:416.0 193:4.0 195:38.0 203:29.0 204:24.0 206:71.0 207:218.0 208:208.0 209:62.0 210:7.0 211:34.0 217:27.0 218:6.0 223:42.0 227:14.0 230:20.0 234:8.0 236:1235.0 237:221.0 238:8.0 241:12.0 245:58.0 246:10.0 249:71.0 251:23.0 254:19.0 257:6.0 266:12.0 274:15.0 277:2.0 278:6.0 281:58.0 283:29.0 288:12.0 291:3.0 292:1.0 295:10.0 298:11.0 299:10.0 321:10.0 327:34.0 328:31.0 341:25.0 342:1.0 346:2.0 351:5.0 360:1.0 363:17.0 365:3.0 373:10.0 375:7.0 376:2.0 389:9.0 401:3.0 406:26.0 414:16.0 416:1.0 427:14.0 429:6.0 430:3.0 439:12.0 447:19.0 451:18.0 452:7.0 454:9.0 455:10.0 457:13.0 475:8.0 487:1.0 488:6.0 491:13.0 492:8.0 493:5.0 494:28.0 498:10.0 500:28.0 C00170 439176 WUUGFSXJNOTRMR-IOSLPCCCSA-N 5-hydroxymethyl-2-furoic acid NIST 497561 123 31858 92:69.0 93:77.0 94:32.0 95:395.0 96:128.0 97:124.0 105:40.0 106:152.0 108:67.0 109:92.0 110:177.0 111:447.0 112:39.0 115:82.0 123:2802.0 124:246.0 125:117.0 128:270.0 133:388.0 134:293.0 135:97.0 137:42.0 138:81.0 147:3685.0 148:315.0 149:259.0 150:69.0 152:21.0 153:327.0 154:28.0 168:14.0 169:1041.0 170:117.0 175:38.0 177:35.0 178:35.0 182:37.0 197:598.0 198:39.0 199:34.0 203:33.0 209:19.0 210:24.0 227:47.0 228:15.0 230:19.0 243:45.0 271:1078.0 272:260.0 273:130.0 285:21.0 286:55.0 287:18.0 295:34.0 299:28.0 304:13.0 319:32.0 343:12.0 347:27.0 348:27.0 387:16.0 390:20.0 397:16.0 399:17.0 400:13.0 405:12.0 413:13.0 414:31.0 416:13.0 421:29.0 424:18.0 426:24.0 431:14.0 432:21.0 435:12.0 442:25.0 443:16.0 446:13.0 449:20.0 451:25.0 454:32.0 459:21.0 460:16.0 462:14.0 463:11.0 469:11.0 470:13.0 474:27.0 480:19.0 486:21.0 487:15.0 493:16.0 499:17.0 C20448 80642 PCSKKIUURRTAEM-UHFFFAOYSA-N 5-hydroxy-3-indoleacetic acid 777606 290 31552 95:15.0 101:72.0 106:26.0 134:100.0 141:29.0 142:43.0 145:9.0 146:79.0 154:6.0 168:12.0 172:17.0 174:37.0 184:6.0 186:85.0 187:14.0 188:4.0 196:11.0 198:9.0 200:12.0 202:266.0 203:46.0 204:40.0 214:15.0 216:53.0 217:147.0 218:82.0 226:9.0 234:29.0 244:6.0 247:17.0 260:59.0 264:1.0 274:15.0 288:59.0 289:8.0 290:2213.0 291:624.0 292:226.0 293:29.0 304:17.0 325:60.0 328:3.0 335:2.0 340:53.0 364:26.0 366:18.0 392:61.0 407:434.0 408:132.0 409:67.0 410:12.0 448:1.0 450:15.0 452:12.0 460:11.0 479:5.0 C05635 1826 DUUGKQCEGZLZNO-UHFFFAOYSA-N 4-pyridoxic acid 673225 309 34098 88:70.0 91:240.0 92:181.0 93:158.0 95:300.0 97:217.0 98:58.0 99:395.0 100:204.0 103:353.0 104:105.0 105:182.0 107:611.0 108:32.0 109:103.0 110:16.0 111:145.0 112:85.0 114:48.0 115:227.0 116:40.0 117:178.0 118:125.0 119:429.0 120:1308.0 121:87.0 122:83.0 123:102.0 124:82.0 125:22.0 131:794.0 132:173.0 133:1755.0 134:266.0 135:202.0 136:177.0 137:151.0 138:40.0 140:39.0 142:128.0 143:145.0 144:81.0 145:3.0 146:15.0 147:8106.0 148:1983.0 149:952.0 150:168.0 151:109.0 152:68.0 157:116.0 158:45.0 159:29.0 160:11.0 162:227.0 163:75.0 164:199.0 171:63.0 175:593.0 176:188.0 177:120.0 178:483.0 179:2165.0 180:272.0 181:134.0 190:30.0 191:241.0 192:389.0 193:329.0 194:81.0 195:7.0 196:5.0 202:17.0 206:4.0 207:194.0 208:92.0 210:10.0 213:8.0 219:67.0 220:53.0 221:212.0 222:4136.0 223:755.0 224:88.0 228:3.0 234:4.0 236:232.0 237:27.0 238:23.0 241:46.0 249:30.0 250:40.0 251:40.0 252:35.0 266:5085.0 267:1671.0 268:491.0 269:35.0 280:639.0 281:374.0 282:121.0 294:121.0 295:15.0 296:3379.0 297:799.0 298:195.0 309:5126.0 310:1311.0 311:413.0 312:51.0 314:97.0 341:23.0 383:38.0 384:1535.0 385:435.0 386:215.0 398:232.0 399:330.0 400:33.0 401:21.0 452:17.0 C00847 6723 HXACOUQIXZGNBF-UHFFFAOYSA-N 4-methylcatechol 416586 268 34111 85:404.0 86:36.0 87:285.0 89:362.0 90:29.0 91:406.0 92:93.0 93:282.0 95:154.0 96:23.0 97:31.0 99:48.0 100:210.0 101:310.0 102:127.0 103:258.0 104:209.0 105:532.0 106:119.0 107:783.0 109:96.0 110:252.0 111:11.0 113:109.0 114:142.0 115:297.0 117:753.0 118:39.0 119:225.0 127:278.0 128:22.0 129:132.0 130:763.0 131:336.0 132:156.0 133:420.0 134:668.0 135:56.0 137:2.0 143:2.0 146:198.0 147:1550.0 148:223.0 149:910.0 150:688.0 151:228.0 158:9.0 161:76.0 163:77.0 165:615.0 166:66.0 170:13.0 172:139.0 173:142.0 175:32.0 179:868.0 180:997.0 181:190.0 182:67.0 183:10.0 184:244.0 186:54.0 188:15.0 189:109.0 190:4.0 191:68.0 194:15.0 195:2.0 199:42.0 202:7.0 203:23.0 211:3.0 217:27.0 218:27.0 220:39.0 221:75.0 233:99.0 237:36.0 245:303.0 246:44.0 247:14.0 251:19.0 253:790.0 254:152.0 255:11.0 262:4.0 263:52.0 264:77.0 268:2350.0 269:489.0 270:208.0 280:4.0 291:13.0 292:84.0 294:15.0 296:15.0 299:2.0 300:1.0 306:1.0 340:8.0 344:4.0 351:1.0 355:22.0 367:16.0 386:1.0 387:12.0 388:2.0 389:7.0 395:1.0 416:3.0 432:7.0 444:1.0 450:2.0 452:1.0 458:7.0 465:5.0 466:2.0 469:6.0 471:1.0 474:11.0 480:7.0 490:1.0 C06730 9958 ZBCATMYQYDCTIZ-UHFFFAOYSA-N 4-hydroxyphenylacetic acid 542795 179 31555 85:74.0 89:848.0 90:484.0 91:340.0 93:30.0 95:3.0 97:50.0 98:40.0 101:1.0 102:542.0 104:207.0 105:301.0 107:207.0 109:9.0 112:6.0 113:36.0 114:37.0 116:22.0 117:97.0 119:14.0 121:91.0 123:17.0 130:32.0 133:307.0 134:89.0 135:516.0 136:71.0 137:25.0 142:12.0 145:27.0 147:753.0 149:559.0 150:125.0 151:12.0 153:1.0 161:273.0 162:35.0 163:909.0 164:2215.0 165:409.0 166:53.0 169:9.0 171:18.0 172:6.0 175:71.0 177:262.0 178:67.0 179:2734.0 180:359.0 181:83.0 184:195.0 190:18.0 191:342.0 193:6.0 196:10.0 200:3.0 201:4.0 203:4.0 205:38.0 206:14.0 208:10.0 209:68.0 210:15.0 215:13.0 222:2.0 225:115.0 226:3.0 230:8.0 237:84.0 238:9.0 245:16.0 246:2.0 252:1115.0 253:385.0 254:111.0 255:21.0 259:4.0 265:17.0 273:2.0 281:659.0 282:143.0 283:27.0 289:1.0 296:636.0 297:193.0 298:67.0 305:3.0 306:16.0 315:9.0 316:2.0 321:8.0 322:1.0 333:12.0 334:5.0 335:20.0 336:7.0 337:2.0 344:13.0 348:7.0 350:1.0 373:1.0 423:1.0 447:3.0 457:5.0 470:6.0 486:4.0 496:15.0 C00642 127 XQXPVVBIMDBYFF-UHFFFAOYSA-N 4-hydroxymandelic acid + homovanillic 601084 267 32251 85:441.0 86:111.0 87:181.0 88:126.0 89:895.0 90:138.0 91:1266.0 92:289.0 93:572.0 94:393.0 95:785.0 96:220.0 97:119.0 98:46.0 99:275.0 100:69.0 101:367.0 102:188.0 104:481.0 105:603.0 106:391.0 107:228.0 108:271.0 109:283.0 110:454.0 111:162.0 112:168.0 113:195.0 114:219.0 115:405.0 116:48.0 117:3662.0 118:692.0 119:412.0 120:120.0 121:467.0 122:380.0 123:609.0 124:281.0 126:293.0 128:164.0 129:1225.0 130:267.0 131:751.0 132:289.0 134:420.0 135:958.0 136:181.0 137:132.0 139:286.0 140:153.0 141:251.0 142:206.0 143:613.0 144:90.0 145:471.0 146:188.0 147:5819.0 148:1235.0 149:1797.0 150:1213.0 151:777.0 152:39.0 153:77.0 154:37.0 155:1270.0 156:2202.0 157:518.0 158:108.0 159:36.0 160:59.0 161:408.0 162:594.0 163:1099.0 164:453.0 165:137.0 166:63.0 167:157.0 168:361.0 169:518.0 170:85.0 171:619.0 172:267.0 173:163.0 177:388.0 178:694.0 179:4772.0 180:880.0 181:366.0 182:86.0 183:169.0 184:385.0 185:145.0 187:42.0 188:39.0 189:171.0 190:122.0 191:211.0 192:59.0 193:942.0 194:257.0 195:180.0 196:108.0 197:46.0 198:14.0 199:166.0 200:260.0 201:83.0 203:203.0 204:430.0 205:553.0 206:1264.0 207:479.0 208:75.0 209:4466.0 210:1000.0 211:283.0 212:15.0 213:5.0 217:510.0 218:259.0 219:293.0 220:85.0 221:177.0 222:89.0 223:129.0 224:193.0 225:98.0 226:58.0 227:63.0 229:107.0 230:72.0 232:35.0 233:2160.0 234:450.0 235:377.0 236:123.0 237:662.0 238:154.0 239:84.0 240:51.0 241:34.0 242:5.0 243:92.0 245:190.0 247:22.0 250:7.0 251:191.0 252:503.0 253:156.0 254:93.0 255:49.0 256:13.0 257:155.0 258:108.0 259:136.0 260:42.0 261:115.0 262:42.0 263:4.0 264:9.0 265:45.0 266:44.0 267:7331.0 268:1732.0 269:670.0 270:49.0 273:43.0 274:68.0 275:5.0 277:77.0 278:11.0 280:16.0 281:152.0 282:111.0 283:56.0 286:27.0 287:49.0 290:59.0 293:11.0 295:18.0 296:959.0 297:262.0 298:164.0 299:21.0 300:36.0 301:26.0 302:96.0 303:39.0 306:25.0 307:28.0 308:44.0 309:10.0 310:4.0 311:1655.0 312:445.0 313:210.0 314:15.0 315:13.0 316:44.0 319:270.0 320:7.0 321:66.0 323:23.0 324:28.0 326:2043.0 327:515.0 328:185.0 329:67.0 330:8.0 331:29.0 332:32.0 333:21.0 336:5.0 338:9.0 340:3.0 341:232.0 342:159.0 343:18.0 345:29.0 347:11.0 348:53.0 350:8.0 352:29.0 353:1.0 355:333.0 356:38.0 357:43.0 363:7.0 366:25.0 369:45.0 370:26.0 374:15.0 375:106.0 377:43.0 379:3.0 381:22.0 382:20.0 384:15.0 389:10.0 390:15.0 393:11.0 396:47.0 399:5.0 407:2.0 408:30.0 412:11.0 415:4.0 417:43.0 418:9.0 421:2.0 422:2.0 423:3.0 427:19.0 430:16.0 432:8.0 437:2.0 438:19.0 442:10.0 443:7.0 446:8.0 451:36.0 455:13.0 456:5.0 459:5.0 461:4.0 465:11.0 466:17.0 468:39.0 474:25.0 476:22.0 483:14.0 492:3.0 495:14.0 497:16.0 498:19.0 500:25.0 4-hydroxyhippuric acid NIST 784581 294 12284 92:132.0 95:144.0 106:27.0 107:57.0 109:177.0 110:119.0 112:79.0 116:94.0 118:2.0 120:138.0 121:266.0 125:30.0 127:1.0 128:65.0 130:360.0 131:6.0 132:2.0 133:2.0 138:62.0 142:74.0 144:311.0 145:9.0 146:155.0 150:278.0 151:84.0 155:63.0 156:534.0 157:3.0 158:10.0 160:20.0 163:27.0 173:18.0 177:36.0 178:19.0 192:2.0 193:6207.0 194:855.0 195:180.0 201:1.0 206:51.0 208:4.0 209:15.0 219:3.0 227:9.0 239:44.0 249:25.0 253:34.0 256:32.0 267:107.0 274:2.0 278:46.0 279:33.0 280:32.0 291:26.0 294:2105.0 295:573.0 296:124.0 297:15.0 309:14.0 317:96.0 324:87.0 325:33.0 327:95.0 339:244.0 341:90.0 370:17.0 395:3.0 396:13.0 401:13.0 402:8.0 406:7.0 454:16.0 455:11.0 469:68.0 470:3.0 476:21.0 151012 ZMHLUFWWWPBTIU-UHFFFAOYSA-N 4-hydroxybenzoate 537925 223 34016 85:234.0 86:343.0 87:138.0 88:10.0 89:445.0 90:153.0 91:1213.0 92:426.0 94:40.0 95:138.0 97:24.0 99:110.0 100:926.0 102:103.0 103:924.0 104:382.0 105:205.0 107:273.0 108:181.0 109:237.0 110:52.0 111:54.0 112:151.0 113:137.0 114:118.0 115:619.0 116:25.0 117:1204.0 118:246.0 119:2.0 120:165.0 121:272.0 122:78.0 126:804.0 128:1.0 129:116.0 130:67.0 131:85.0 132:195.0 133:25.0 134:349.0 135:418.0 136:184.0 137:84.0 138:18.0 140:177.0 143:243.0 144:24.0 145:22.0 146:102.0 147:1669.0 148:27.0 149:544.0 150:150.0 151:315.0 153:6.0 155:105.0 156:84.0 157:117.0 158:5.0 160:51.0 161:5.0 163:60.0 168:39.0 169:15.0 170:45.0 171:255.0 172:32.0 173:40.0 175:77.0 176:14.0 177:94.0 178:10.0 179:323.0 180:75.0 181:25.0 182:69.0 184:172.0 185:24.0 186:1.0 188:11.0 189:142.0 190:115.0 191:10.0 192:1864.0 193:2811.0 194:522.0 195:263.0 199:182.0 202:40.0 204:182.0 205:67.0 206:37.0 207:148.0 208:12.0 210:26.0 212:34.0 215:125.0 216:23.0 218:2562.0 219:796.0 220:302.0 221:15.0 222:3.0 223:3496.0 224:788.0 225:234.0 226:45.0 228:18.0 230:64.0 231:335.0 232:148.0 233:18.0 235:12.0 236:5.0 237:28.0 241:46.0 242:40.0 243:21.0 244:1.0 245:2.0 246:4.0 248:25.0 252:32.0 256:159.0 258:158.0 259:186.0 261:146.0 263:2.0 266:142.0 267:3126.0 268:862.0 269:277.0 270:60.0 271:18.0 272:267.0 273:92.0 274:28.0 275:85.0 276:59.0 277:2.0 278:1.0 281:101.0 282:571.0 283:128.0 284:27.0 289:267.0 290:47.0 291:47.0 292:13.0 293:26.0 294:5.0 295:1.0 299:29.0 301:47.0 305:8.0 306:2.0 307:1.0 314:62.0 318:7.0 320:34.0 321:1.0 329:40.0 333:4.0 334:4.0 338:7.0 349:15.0 351:10.0 354:10.0 359:17.0 361:12.0 362:7.0 364:8.0 366:2.0 371:18.0 383:14.0 385:22.0 389:7.0 390:16.0 391:58.0 394:13.0 398:30.0 406:1.0 412:31.0 414:10.0 421:1.0 423:18.0 424:2.0 425:1.0 434:5.0 439:2.0 445:10.0 446:1.0 458:9.0 463:6.0 466:2.0 470:7.0 471:13.0 473:18.0 477:7.0 483:1.0 484:14.0 485:7.0 487:4.0 489:2.0 492:47.0 494:1.0 500:24.0 C00156 135 FJKROLUGYXJWQN-UHFFFAOYSA-N 4-aminobutyric acid 488730 304 1842 85:2931.0 86:36127.0 88:1868.0 89:824.0 90:367.0 91:21.0 92:27.0 93:383.0 94:61.0 95:474.0 96:289.0 97:896.0 98:1926.0 99:2673.0 100:23284.0 101:4921.0 102:4701.0 103:1487.0 104:675.0 105:715.0 106:24.0 107:184.0 108:203.0 109:406.0 110:716.0 111:335.0 112:2089.0 113:1884.0 114:3527.0 115:3212.0 116:3300.0 117:5040.0 118:1020.0 119:1376.0 120:195.0 121:54.0 122:39.0 123:55.0 124:233.0 125:201.0 126:695.0 127:750.0 128:1904.0 129:2479.0 130:8748.0 131:8086.0 132:2534.0 133:10377.0 134:1719.0 135:870.0 136:287.0 137:75.0 138:111.0 139:163.0 140:2627.0 141:840.0 142:9851.0 143:11539.0 144:2963.0 145:1333.0 146:4278.0 147:64119.0 148:10687.0 149:6221.0 150:736.0 151:258.0 152:20.0 153:184.0 154:376.0 155:175.0 157:599.0 158:3264.0 159:640.0 160:649.0 161:355.0 162:92.0 164:120.0 165:15.0 166:19.0 168:48.0 169:168.0 170:650.0 171:1117.0 172:5187.0 173:1311.0 174:125497.0 175:23155.0 176:10451.0 177:1324.0 178:203.0 180:107.0 182:126.0 183:582.0 184:249.0 185:169.0 186:1005.0 187:500.0 188:204.0 189:23.0 190:114.0 191:158.0 192:46.0 193:38.0 195:38.0 198:129.0 199:12.0 200:757.0 201:218.0 202:70.0 203:55.0 204:346.0 205:112.0 206:143.0 207:132.0 208:32.0 209:45.0 211:62.0 212:18.0 213:85.0 214:2330.0 215:446.0 216:8413.0 217:1722.0 218:833.0 219:855.0 220:154.0 221:494.0 222:331.0 223:139.0 224:65.0 225:52.0 226:139.0 228:142.0 229:5.0 230:674.0 231:271.0 232:431.0 234:73.0 235:7.0 236:154.0 237:484.0 238:156.0 239:41.0 241:7.0 242:12.0 244:81.0 246:3528.0 247:734.0 248:332.0 249:37.0 250:7.0 252:51.0 254:11.0 256:13.0 264:45.0 268:57.0 273:3.0 275:67.0 276:215.0 278:14.0 279:44.0 281:6.0 283:102.0 288:175.0 289:6.0 294:65.0 295:66.0 297:31.0 299:116.0 300:61.0 302:34.0 303:76.0 304:15710.0 305:4628.0 306:2240.0 307:385.0 308:148.0 314:97.0 318:5.0 323:19.0 325:31.0 326:4.0 341:50.0 342:25.0 343:26.0 345:2.0 351:61.0 352:28.0 355:53.0 371:319.0 372:88.0 394:11.0 449:2.0 454:8.0 475:13.0 483:13.0 487:14.0 C00334 119 BTCSSZJGUNDROE-UHFFFAOYSA-N 3,4-dihydroxyphenylacetic acid 625046 179 32204 85:28.0 86:102.0 87:5.0 89:63.0 90:1.0 91:12.0 92:18.0 93:81.0 94:23.0 95:280.0 96:478.0 97:77.0 98:92.0 99:17.0 104:301.0 107:13.0 109:25.0 110:87.0 117:55.0 118:1.0 119:43.0 128:53.0 131:119.0 133:167.0 134:73.0 135:15.0 136:3.0 137:13.0 139:14.0 141:26.0 147:242.0 149:231.0 151:8.0 161:17.0 163:69.0 164:8.0 166:5.0 169:14.0 170:12.0 171:29.0 176:18.0 177:22.0 178:57.0 179:2366.0 180:295.0 181:138.0 182:16.0 183:29.0 184:55.0 193:77.0 196:10.0 199:8.0 200:19.0 208:1.0 209:46.0 210:8.0 211:81.0 217:56.0 218:4.0 223:23.0 225:58.0 228:36.0 229:6.0 234:50.0 237:400.0 238:61.0 245:12.0 251:51.0 252:20.0 253:50.0 254:59.0 255:5.0 261:26.0 264:13.0 265:50.0 266:8.0 267:588.0 268:145.0 269:52.0 270:12.0 271:2.0 272:2.0 273:69.0 274:10.0 281:76.0 282:4.0 284:5.0 286:8.0 288:20.0 294:1.0 298:5.0 299:20.0 300:3.0 301:25.0 305:5.0 315:38.0 318:18.0 319:4.0 326:22.0 329:17.0 334:2.0 337:8.0 340:50.0 341:2.0 342:6.0 347:18.0 348:25.0 351:17.0 353:29.0 355:6.0 358:4.0 361:13.0 365:15.0 366:12.0 367:8.0 369:83.0 370:18.0 371:18.0 373:20.0 375:10.0 376:21.0 380:3.0 382:20.0 384:378.0 385:190.0 386:84.0 387:15.0 391:12.0 395:8.0 396:13.0 397:8.0 402:2.0 407:1.0 408:9.0 410:23.0 413:15.0 424:2.0 426:20.0 427:4.0 430:44.0 432:21.0 436:7.0 443:11.0 446:9.0 447:23.0 448:4.0 453:14.0 459:1.0 462:8.0 465:17.0 469:7.0 471:4.0 477:9.0 479:15.0 481:9.0 482:9.0 483:14.0 484:11.0 486:13.0 488:7.0 489:4.0 494:3.0 496:9.0 497:26.0 499:1.0 500:4.0 C01161 547 CFFZDZCDUFSOFZ-UHFFFAOYSA-N 3,4-dihydroxyhydrocinnamic acid NIST 673176 179 34133 86:57.0 88:2.0 89:62.0 91:247.0 93:29.0 95:307.0 98:55.0 100:233.0 101:210.0 103:148.0 104:129.0 105:148.0 107:217.0 108:38.0 109:71.0 110:8.0 111:71.0 112:54.0 113:469.0 114:111.0 115:183.0 116:91.0 117:147.0 119:382.0 120:201.0 121:24.0 122:57.0 123:94.0 126:18.0 129:72.0 130:135.0 131:466.0 134:44.0 135:65.0 136:344.0 137:95.0 139:47.0 140:6.0 141:102.0 142:161.0 143:60.0 144:161.0 146:24.0 147:722.0 148:40.0 149:510.0 150:114.0 152:58.0 153:45.0 154:19.0 157:50.0 160:68.0 161:97.0 162:126.0 163:2.0 164:190.0 165:13.0 168:35.0 170:20.0 171:168.0 172:2.0 173:1.0 174:9.0 175:266.0 176:6.0 177:167.0 178:55.0 179:6411.0 180:665.0 181:314.0 184:3.0 188:42.0 191:43.0 192:285.0 193:295.0 196:4.0 203:15.0 207:74.0 211:40.0 214:23.0 215:1.0 217:129.0 222:96.0 223:50.0 226:11.0 233:27.0 235:9.0 237:27.0 238:12.0 241:122.0 246:11.0 247:2.0 250:1.0 251:1.0 252:2.0 253:2.0 255:73.0 259:155.0 263:20.0 264:2.0 265:174.0 266:221.0 267:1251.0 268:306.0 269:116.0 275:5.0 280:464.0 281:127.0 282:45.0 284:7.0 285:37.0 287:27.0 288:1.0 294:4.0 295:60.0 296:156.0 297:71.0 298:43.0 299:10.0 301:1.0 302:12.0 309:188.0 310:29.0 311:16.0 319:98.0 340:3.0 341:136.0 354:5.0 355:9.0 371:1.0 381:1.0 383:115.0 384:64.0 385:69.0 391:1.0 394:1.0 395:1.0 398:818.0 399:300.0 400:127.0 401:69.0 415:24.0 430:5.0 433:6.0 450:1.0 469:1.0 472:2.0 495:9.0 C10447 348154 DZAUWHJDUNRCTF-UHFFFAOYSA-N 3,4-dihydroxycinnamic acid 748847 219 16546 85:1780.0 86:20.0 87:24.0 88:1684.0 89:4807.0 90:388.0 91:739.0 92:85.0 93:33.0 94:49.0 95:700.0 97:1259.0 98:647.0 99:413.0 101:816.0 102:963.0 103:1469.0 104:421.0 105:1160.0 106:113.0 107:601.0 108:95.0 109:940.0 110:199.0 111:64.0 112:116.0 113:303.0 115:3976.0 116:1253.0 117:4062.0 118:601.0 119:1232.0 120:1.0 121:523.0 122:115.0 123:7.0 124:63.0 125:51.0 127:648.0 128:467.0 129:1690.0 130:444.0 131:2606.0 132:522.0 133:3179.0 134:225.0 135:3408.0 136:577.0 137:1098.0 138:184.0 139:343.0 141:430.0 142:222.0 143:2647.0 144:254.0 145:1333.0 146:43.0 147:5029.0 148:1085.0 149:1251.0 150:94.0 151:185.0 153:33.0 155:120.0 157:520.0 158:32.0 159:514.0 160:1819.0 161:2110.0 162:407.0 163:2809.0 164:280.0 165:276.0 166:100.0 167:165.0 168:70.0 169:200.0 170:3.0 171:266.0 172:78.0 173:570.0 174:169.0 175:2718.0 176:469.0 177:546.0 178:60.0 179:1096.0 180:180.0 181:159.0 183:105.0 184:118.0 185:452.0 187:314.0 188:68.0 189:1319.0 190:1207.0 191:15520.0 192:2789.0 193:1453.0 194:199.0 195:310.0 196:143.0 197:67.0 199:657.0 200:136.0 201:189.0 202:9.0 203:1497.0 204:340.0 205:825.0 206:307.0 207:347.0 208:5.0 209:323.0 210:80.0 211:125.0 213:272.0 214:63.0 215:51.0 216:442.0 217:514.0 218:587.0 219:80049.0 220:13502.0 221:4393.0 222:627.0 223:801.0 224:138.0 225:75.0 227:105.0 229:3.0 231:132.0 232:73.0 233:2117.0 234:507.0 235:363.0 236:70.0 237:53.0 238:75.0 239:95.0 240:51.0 243:3.0 244:18.0 245:40.0 247:312.0 248:137.0 249:6334.0 250:1453.0 251:852.0 252:118.0 255:273.0 257:14.0 258:1.0 259:141.0 260:40.0 261:91.0 262:85.0 263:375.0 264:111.0 265:457.0 266:115.0 267:1354.0 268:209.0 270:86.0 275:112.0 277:161.0 278:355.0 279:176.0 280:439.0 281:194.0 282:26.0 284:27.0 286:6.0 287:16.0 288:11.0 289:26.0 290:81.0 291:489.0 292:810.0 293:2777.0 294:792.0 295:314.0 296:89.0 297:25.0 298:355.0 302:59.0 303:45.0 306:69.0 307:3583.0 308:1293.0 309:453.0 310:77.0 311:104.0 312:4.0 313:57.0 314:22.0 315:4.0 316:2.0 318:34.0 320:16.0 321:3.0 322:80.0 323:135.0 324:143.0 325:102.0 326:85.0 332:6.0 334:4.0 337:225.0 339:47.0 341:30.0 347:1.0 351:3.0 354:13.0 355:226.0 356:40.0 357:14.0 358:6.0 364:4.0 366:10.0 367:34.0 368:2.0 369:4.0 374:2.0 375:2.0 378:4.0 380:235.0 381:4951.0 382:2311.0 383:914.0 384:340.0 385:79.0 386:27.0 387:78.0 388:42.0 389:12.0 392:47.0 393:22.0 394:35.0 395:719.0 396:15032.0 397:5973.0 398:2902.0 399:858.0 400:125.0 401:33.0 405:3.0 424:3.0 429:2.0 432:8.0 441:1.0 443:9.0 454:4.0 472:7.0 478:9.0 492:3.0 493:10.0 C01197 689043 QAIPRVGONGVQAS-DUXPYHPUSA-N 3-ureidopropionate 554966 161 107897 85:670.0 86:2352.0 87:242.0 88:468.0 90:71.0 92:35.0 93:85.0 94:35.0 97:166.0 98:255.0 99:1527.0 100:7125.0 101:2101.0 102:1294.0 104:4455.0 106:79.0 108:13.0 110:24.0 111:35.0 112:11.0 113:41.0 116:1967.0 117:8750.0 118:1468.0 121:39.0 123:356.0 124:30.0 125:125.0 127:763.0 128:169.0 129:12657.0 130:731.0 132:423.0 133:548.0 136:22.0 140:231.0 141:147.0 143:91.0 144:321.0 145:534.0 146:3774.0 147:4060.0 149:520.0 151:22.0 153:20.0 160:805.0 161:4837.0 162:2194.0 163:274.0 164:24.0 171:699.0 176:2704.0 177:460.0 178:518.0 179:67.0 192:37.0 194:40.0 196:18.0 197:26.0 201:212.0 211:26.0 219:20.0 233:111.0 241:23.0 243:159.0 244:33.0 250:12.0 252:14.0 255:21.0 257:16.0 258:44.0 260:13.0 261:1037.0 262:129.0 265:15.0 270:23.0 275:16.0 276:8.0 277:38.0 278:60.0 279:42.0 281:18.0 287:21.0 289:25.0 293:16.0 294:25.0 299:26.0 300:17.0 304:15.0 305:16.0 306:19.0 310:34.0 317:25.0 318:16.0 320:11.0 322:13.0 323:14.0 324:17.0 331:20.0 338:18.0 339:22.0 341:11.0 344:23.0 345:11.0 353:11.0 355:23.0 359:13.0 360:43.0 361:30.0 365:17.0 366:13.0 368:23.0 370:12.0 372:24.0 375:38.0 383:23.0 384:12.0 386:27.0 387:37.0 393:15.0 395:11.0 399:21.0 408:16.0 411:14.0 413:15.0 414:14.0 418:31.0 427:21.0 430:14.0 433:16.0 435:14.0 436:14.0 437:11.0 442:20.0 443:25.0 444:13.0 445:13.0 447:16.0 450:21.0 451:24.0 455:13.0 458:23.0 461:23.0 462:12.0 463:16.0 468:11.0 478:17.0 479:22.0 480:15.0 483:11.0 484:15.0 486:16.0 488:18.0 489:20.0 498:21.0 JSJWCHRYRHKBBW-UHFFFAOYSA-N 3-hydroxypropionic acid 269265 177 1977 85:317.0 87:1774.0 88:555.0 89:599.0 90:145.0 92:72.0 94:12.0 97:21.0 98:250.0 99:13.0 100:2863.0 101:1816.0 102:1129.0 103:1749.0 104:165.0 105:296.0 106:148.0 107:346.0 108:79.0 110:47.0 111:3.0 112:18.0 114:15.0 115:504.0 116:1895.0 117:741.0 118:214.0 124:3.0 125:97.0 127:452.0 128:11.0 129:912.0 130:261.0 131:1035.0 132:105.0 133:1862.0 134:111.0 135:188.0 139:1.0 140:13.0 142:22.0 143:205.0 144:26.0 145:66.0 147:28646.0 148:4716.0 149:2312.0 150:189.0 151:130.0 156:17.0 158:75.0 159:18.0 160:20.0 163:149.0 164:23.0 167:2.0 173:17.0 175:24.0 177:5981.0 178:1098.0 179:469.0 180:75.0 182:13.0 183:24.0 184:78.0 190:2.0 199:68.0 203:2.0 204:5.0 217:43.0 219:3455.0 220:745.0 221:260.0 222:17.0 226:17.0 233:18.0 234:34.0 240:11.0 249:15.0 251:10.0 258:16.0 264:3.0 266:19.0 273:26.0 274:11.0 280:20.0 283:9.0 301:2.0 302:13.0 304:12.0 311:16.0 312:10.0 316:26.0 319:25.0 320:6.0 324:8.0 326:8.0 332:25.0 334:5.0 335:49.0 341:17.0 343:16.0 344:13.0 346:10.0 348:18.0 354:11.0 355:18.0 357:16.0 373:5.0 374:10.0 376:13.0 378:4.0 385:17.0 388:13.0 391:15.0 394:26.0 400:2.0 405:1.0 408:20.0 412:20.0 413:12.0 415:16.0 422:3.0 426:2.0 434:9.0 441:12.0 444:12.0 452:6.0 459:5.0 461:33.0 462:12.0 464:31.0 468:20.0 472:5.0 477:3.0 480:4.0 482:42.0 485:15.0 487:26.0 489:18.0 490:17.0 494:24.0 C01013 68152 ALRHLSYJTWAHJZ-UHFFFAOYSA-N 3-hydroxyphenylacetic acid 527648 164 32360 88:403.0 89:1968.0 90:785.0 91:466.0 92:69.0 94:4.0 95:264.0 96:6.0 97:9.0 98:68.0 99:48.0 100:15.0 101:501.0 102:233.0 103:1057.0 104:282.0 105:1724.0 106:281.0 107:122.0 108:247.0 109:95.0 110:133.0 111:66.0 112:213.0 113:330.0 114:171.0 115:2107.0 116:239.0 117:2387.0 118:279.0 119:250.0 121:128.0 122:5.0 123:17.0 124:48.0 126:30.0 127:55.0 128:255.0 129:2636.0 130:687.0 131:1253.0 132:157.0 133:2529.0 134:464.0 135:827.0 136:58.0 137:96.0 138:2.0 139:13.0 140:103.0 141:74.0 142:87.0 143:273.0 145:211.0 146:25.0 147:10238.0 148:1447.0 149:2379.0 150:323.0 151:221.0 152:37.0 153:8.0 155:199.0 157:64.0 159:477.0 160:8.0 161:630.0 162:131.0 163:1010.0 164:5265.0 165:1085.0 166:353.0 167:169.0 168:57.0 169:71.0 171:315.0 172:30.0 175:261.0 177:339.0 178:126.0 179:462.0 180:210.0 181:72.0 182:9.0 183:77.0 184:79.0 185:29.0 187:23.0 188:92.0 189:499.0 190:79.0 191:876.0 192:57.0 193:238.0 195:29.0 197:47.0 200:71.0 203:473.0 204:311.0 205:2356.0 206:533.0 207:273.0 208:56.0 209:179.0 210:15.0 211:64.0 212:8.0 213:55.0 214:12.0 216:146.0 217:148.0 221:202.0 222:57.0 224:35.0 225:41.0 226:138.0 227:202.0 228:20.0 231:5552.0 232:1187.0 233:535.0 234:50.0 235:36.0 236:31.0 237:108.0 240:70.0 241:120.0 242:31.0 243:54.0 244:146.0 245:141.0 250:6.0 252:932.0 253:221.0 254:31.0 255:58.0 256:203.0 257:12.0 259:9.0 263:39.0 265:119.0 272:24.0 274:48.0 277:13.0 278:19.0 281:1424.0 282:278.0 283:111.0 286:2.0 287:48.0 292:6.0 296:1302.0 297:241.0 298:140.0 299:13.0 300:64.0 301:20.0 314:176.0 315:27.0 319:12.0 325:19.0 337:1.0 344:12.0 347:16.0 352:23.0 362:3.0 363:15.0 368:28.0 374:35.0 383:28.0 387:23.0 390:17.0 396:9.0 410:1.0 413:10.0 415:23.0 421:5.0 423:7.0 434:4.0 440:5.0 451:35.0 453:23.0 455:7.0 461:6.0 465:12.0 470:17.0 473:47.0 484:31.0 492:10.0 495:21.0 C05593 12122 FVMDYYGIDFPZAX-UHFFFAOYSA-N 3-hydroxy-3-methylglutaric acid 521554 247 32000 85:626.0 88:16.0 99:275.0 100:730.0 101:73.0 102:61.0 103:177.0 105:4.0 109:1920.0 110:105.0 111:74.0 112:83.0 113:58.0 114:82.0 115:2396.0 116:497.0 117:648.0 119:126.0 122:1.0 128:36.0 129:150.0 131:335.0 133:955.0 134:20.0 135:5.0 140:38.0 141:84.0 142:47.0 144:16.0 147:3623.0 148:545.0 149:525.0 150:59.0 151:23.0 157:174.0 159:95.0 163:168.0 164:7.0 170:7.0 171:247.0 172:45.0 183:513.0 184:30.0 188:42.0 189:270.0 190:5.0 191:84.0 198:37.0 199:1241.0 200:148.0 201:103.0 203:410.0 204:193.0 205:99.0 215:59.0 216:5.0 217:15.0 224:8.0 226:10.0 229:24.0 231:992.0 232:174.0 233:35.0 241:16.0 244:29.0 246:14.0 247:1252.0 248:237.0 249:61.0 257:5.0 273:715.0 274:125.0 275:59.0 292:6.0 307:46.0 329:74.0 330:39.0 344:1.0 363:250.0 364:109.0 399:2.0 467:1.0 C03761 1662 NPOAOTPXWNWTSH-UHFFFAOYSA-N 3-hydroxy-3-(4'-hydroxy-3'-methoxyphenyl)propionic acid NIST 688753 297 33382 88:129.0 89:527.0 90:56.0 91:238.0 93:26.0 94:16.0 95:26.0 99:35.0 101:170.0 102:55.0 103:28.0 104:40.0 105:136.0 106:65.0 107:67.0 109:57.0 114:6.0 115:170.0 116:1044.0 117:696.0 118:86.0 119:76.0 120:30.0 121:114.0 123:42.0 124:29.0 131:316.0 133:373.0 134:7.0 135:122.0 136:66.0 137:201.0 138:12.0 139:20.0 142:40.0 145:28.0 147:1739.0 148:308.0 149:196.0 150:4.0 151:174.0 152:21.0 154:4.0 155:21.0 156:169.0 158:50.0 160:37.0 161:123.0 162:154.0 163:175.0 164:61.0 165:154.0 166:86.0 167:24.0 168:3.0 175:28.0 176:14.0 177:245.0 178:20.0 179:284.0 180:106.0 181:41.0 182:50.0 189:25.0 190:6.0 191:255.0 192:979.0 193:1027.0 194:1566.0 195:292.0 196:83.0 197:11.0 199:21.0 205:104.0 206:52.0 207:290.0 208:107.0 209:752.0 210:92.0 211:38.0 214:8.0 219:17.0 220:4.0 221:213.0 222:89.0 223:518.0 224:205.0 225:56.0 226:8.0 234:18.0 235:34.0 236:9.0 237:85.0 238:29.0 239:6.0 242:11.0 247:1.0 249:65.0 250:16.0 251:80.0 252:10.0 253:81.0 254:1.0 258:50.0 260:8.0 265:403.0 266:113.0 267:277.0 268:85.0 269:18.0 275:14.0 277:19.0 279:97.0 280:93.0 281:68.0 292:24.0 293:11.0 295:74.0 296:144.0 297:7242.0 298:2131.0 299:778.0 300:176.0 301:20.0 310:58.0 311:9.0 319:4.0 329:4.0 333:2.0 352:8.0 353:21.0 370:19.0 371:96.0 372:24.0 388:2.0 409:1.0 413:58.0 414:2.0 415:19.0 422:3.0 426:21.0 427:21.0 428:232.0 429:83.0 430:19.0 449:5.0 459:4.0 467:1.0 QCMUGKOFXVYNCF-UHFFFAOYSA-N 3-aminoisobutyric acid 452655 248 12265 85:597.0 86:13016.0 87:1490.0 88:949.0 89:797.0 90:166.0 92:362.0 93:86.0 98:30.0 100:7092.0 101:1294.0 102:1025.0 103:128.0 105:276.0 107:6192.0 108:70.0 112:39.0 113:827.0 114:1152.0 115:687.0 116:561.0 117:328.0 118:776.0 119:537.0 120:118.0 122:127.0 125:28.0 126:183.0 129:421.0 131:2577.0 132:376.0 133:6354.0 135:228.0 136:597.0 140:81.0 142:450.0 144:69.0 145:74.0 146:715.0 147:7387.0 148:1511.0 149:542.0 151:121.0 152:87.0 158:252.0 160:1872.0 161:301.0 162:163.0 166:2.0 170:16.0 171:53.0 172:544.0 173:152.0 174:33683.0 175:6070.0 176:2590.0 177:87.0 178:94.0 180:130.0 184:1172.0 185:815.0 186:1113.0 187:133.0 188:101.0 190:63.0 200:22.0 201:90.0 203:19.0 204:145.0 214:6.0 216:59.0 231:12.0 236:6.0 246:209.0 248:7590.0 249:2043.0 250:857.0 251:161.0 252:25.0 288:23.0 302:46.0 304:1925.0 305:450.0 306:289.0 307:16.0 316:16.0 341:43.0 353:3.0 355:39.0 368:2.0 384:32.0 404:28.0 475:38.0 C05145 64956 QCHPKSFMDHPSNR-UHFFFAOYSA-N 3-(3-hydroxyphenyl)propionic acid 583925 192 49497 89:291.0 93:40.0 95:377.0 96:195.0 98:245.0 121:35.0 135:49.0 151:15.0 173:14.0 176:25.0 177:220.0 179:63.0 180:67.0 192:568.0 193:139.0 205:579.0 206:39.0 310:46.0 334:3.0 C11457 91 QVWAEZJXDYOKEH-UHFFFAOYSA-N 3-(3-hydroxyphenyl)-3-hydroxypropionic acid NIST 632357 267 31650 85:379.0 86:289.0 87:440.0 88:135.0 89:1238.0 90:336.0 91:2529.0 92:218.0 93:258.0 94:115.0 95:526.0 96:146.0 97:299.0 99:35.0 101:1118.0 102:635.0 103:794.0 104:222.0 105:539.0 106:175.0 107:285.0 109:112.0 110:48.0 111:210.0 113:98.0 114:128.0 115:1785.0 116:2111.0 117:1430.0 118:180.0 119:879.0 120:194.0 121:306.0 122:92.0 123:212.0 124:192.0 125:62.0 126:16.0 127:118.0 129:353.0 131:1912.0 132:372.0 133:2965.0 134:322.0 135:1829.0 136:51.0 137:434.0 138:170.0 139:57.0 140:6.0 141:158.0 142:85.0 143:574.0 145:340.0 146:109.0 147:13009.0 148:2620.0 149:2611.0 150:496.0 151:3150.0 152:590.0 153:193.0 154:7.0 156:44.0 158:31.0 159:248.0 160:8.0 161:1514.0 162:338.0 163:504.0 164:169.0 165:305.0 166:265.0 167:90.0 169:80.0 170:103.0 171:20.0 173:177.0 174:173.0 175:598.0 176:191.0 177:2413.0 178:484.0 179:2687.0 180:308.0 181:468.0 182:82.0 184:267.0 185:395.0 186:157.0 188:24.0 189:263.0 190:358.0 191:2154.0 192:862.0 193:1636.0 194:763.0 195:476.0 196:5.0 197:68.0 198:65.0 199:99.0 200:40.0 202:172.0 203:394.0 204:247.0 205:299.0 206:524.0 207:397.0 208:63.0 209:504.0 210:70.0 211:60.0 212:55.0 215:84.0 216:8.0 218:287.0 219:431.0 220:96.0 221:175.0 222:165.0 223:419.0 224:125.0 225:116.0 226:11.0 227:46.0 228:126.0 229:4.0 232:139.0 233:185.0 234:137.0 235:249.0 236:34.0 237:1446.0 238:542.0 239:46.0 240:22.0 242:136.0 245:17.0 246:42.0 249:140.0 250:226.0 251:1094.0 252:147.0 253:194.0 254:81.0 255:89.0 256:79.0 258:62.0 260:60.0 261:50.0 263:154.0 265:2045.0 266:1045.0 267:15577.0 268:4188.0 269:1758.0 270:250.0 271:126.0 273:27.0 276:94.0 277:251.0 279:1543.0 280:6112.0 281:1663.0 282:449.0 283:267.0 285:15.0 287:37.0 288:85.0 291:26.0 294:4.0 295:25.0 296:6.0 297:42.0 298:18.0 299:118.0 301:47.0 302:19.0 308:321.0 310:214.0 311:68.0 313:40.0 314:7.0 315:36.0 316:8.0 317:14.0 318:72.0 319:21.0 320:7.0 323:2.0 324:2.0 326:15.0 328:79.0 329:46.0 331:6.0 332:20.0 334:1.0 335:57.0 336:37.0 338:16.0 339:137.0 340:144.0 341:673.0 342:253.0 343:128.0 344:49.0 345:74.0 346:3.0 350:17.0 355:26.0 356:23.0 359:28.0 361:39.0 362:19.0 363:151.0 364:127.0 366:45.0 369:59.0 372:2.0 375:71.0 376:82.0 377:69.0 378:4.0 380:15.0 382:44.0 383:205.0 384:151.0 386:22.0 387:88.0 388:66.0 391:27.0 392:29.0 394:14.0 396:74.0 397:48.0 398:1503.0 399:751.0 400:432.0 401:120.0 402:20.0 404:32.0 406:89.0 408:2.0 409:24.0 411:2.0 413:4.0 415:71.0 416:47.0 417:86.0 418:12.0 419:69.0 420:53.0 422:4.0 428:44.0 430:67.0 431:42.0 433:74.0 435:38.0 436:91.0 437:45.0 439:10.0 440:4.0 441:19.0 442:11.0 443:22.0 444:21.0 445:19.0 446:55.0 448:16.0 449:132.0 451:7.0 453:40.0 455:13.0 459:7.0 462:72.0 463:31.0 464:51.0 466:41.0 467:10.0 468:22.0 470:23.0 472:59.0 473:20.0 475:37.0 476:2.0 478:10.0 482:4.0 483:58.0 484:58.0 485:4.0 486:10.0 487:10.0 495:37.0 496:34.0 497:1.0 498:50.0 499:50.0 102959 KHTAGVZHYUZYMF-UHFFFAOYSA-N 2,8-dihydroxyquinoline 626989 290 104444 87:102.0 88:99.0 89:206.0 90:68.0 95:23.0 101:41.0 102:51.0 103:154.0 104:35.0 114:72.0 115:280.0 116:203.0 117:27.0 128:71.0 129:93.0 131:54.0 132:39.0 133:73.0 135:37.0 140:31.0 141:30.0 142:66.0 143:123.0 148:163.0 150:67.0 151:27.0 156:46.0 158:46.0 159:349.0 160:63.0 161:38.0 162:28.0 169:14.0 170:25.0 172:110.0 173:26.0 174:28.0 176:19.0 180:24.0 186:82.0 187:385.0 188:185.0 189:37.0 190:40.0 192:17.0 197:37.0 198:30.0 200:31.0 201:13.0 202:680.0 203:98.0 204:99.0 205:71.0 214:26.0 216:49.0 217:626.0 218:196.0 219:118.0 220:60.0 230:36.0 232:49.0 235:25.0 236:19.0 242:17.0 274:40.0 288:167.0 289:136.0 290:2297.0 291:848.0 292:307.0 293:90.0 304:78.0 305:66.0 306:43.0 340:15.0 C06342 97250 ZXZKYYHTWHJHFT-UHFFFAOYSA-N 2,3-dihydroxybutanoic acid NIST 384796 292 31743 87:433.0 88:146.0 89:211.0 95:50.0 101:566.0 102:5460.0 103:1435.0 106:74.0 107:123.0 108:62.0 110:72.0 115:2014.0 116:220.0 117:16374.0 118:1491.0 119:1168.0 123:31.0 124:14.0 129:1092.0 130:2991.0 131:2301.0 132:1136.0 133:5833.0 136:86.0 137:44.0 139:22.0 143:92.0 147:7382.0 148:1170.0 149:1275.0 150:167.0 151:189.0 161:37.0 162:19.0 163:129.0 175:52.0 177:157.0 178:19.0 179:13.0 180:15.0 183:69.0 185:35.0 186:47.0 187:24.0 191:179.0 194:29.0 201:23.0 202:56.0 203:1254.0 204:756.0 205:341.0 207:107.0 213:38.0 215:32.0 216:22.0 217:51.0 218:37.0 219:149.0 220:1438.0 221:577.0 222:200.0 223:85.0 224:27.0 226:20.0 227:65.0 231:145.0 232:34.0 234:23.0 237:26.0 240:14.0 244:28.0 245:20.0 247:27.0 249:20.0 265:41.0 277:67.0 279:7.0 283:21.0 287:42.0 288:19.0 292:2186.0 293:773.0 294:361.0 295:113.0 296:22.0 297:16.0 306:24.0 318:18.0 320:31.0 321:122.0 323:31.0 325:19.0 333:15.0 337:25.0 357:36.0 359:15.0 363:19.0 364:24.0 375:15.0 384:14.0 388:20.0 397:15.0 399:14.0 409:17.0 413:24.0 418:28.0 437:17.0 444:17.0 487:13.0 493:21.0 495:23.0 497:15.0 250402 LOUGYXZSURQALL-UHFFFAOYSA-N 2-isopropylmalic acid 508690 275 17246 85:164.0 86:435.0 91:1392.0 92:56.0 93:44.0 94:188.0 95:690.0 97:445.0 98:159.0 99:1079.0 100:625.0 102:285.0 108:29.0 111:197.0 112:121.0 113:1409.0 115:3750.0 116:999.0 117:1809.0 118:177.0 119:438.0 123:320.0 124:51.0 125:87.0 128:4253.0 129:1939.0 130:566.0 131:725.0 132:283.0 133:2294.0 134:245.0 141:264.0 142:225.0 143:1827.0 144:249.0 145:55.0 147:13353.0 148:2418.0 149:2887.0 150:485.0 151:484.0 152:89.0 153:36.0 156:237.0 157:2401.0 158:840.0 159:420.0 160:126.0 161:106.0 163:422.0 165:26.0 169:578.0 170:83.0 171:252.0 173:337.0 176:51.0 177:141.0 178:30.0 179:50.0 180:4.0 181:136.0 184:77.0 185:1273.0 186:101.0 187:33.0 189:74.0 191:97.0 197:8.0 199:1.0 201:610.0 202:94.0 203:152.0 204:106.0 207:125.0 208:5.0 213:996.0 214:218.0 215:169.0 216:39.0 217:978.0 221:778.0 222:139.0 228:30.0 229:77.0 231:1754.0 232:315.0 233:174.0 236:47.0 237:25.0 241:2.0 242:20.0 243:1777.0 244:295.0 245:208.0 246:1.0 247:35.0 248:17.0 252:20.0 254:5.0 258:93.0 259:1983.0 260:411.0 261:340.0 262:14.0 263:81.0 269:57.0 270:6.0 274:9.0 275:6172.0 276:1291.0 277:397.0 278:48.0 279:4.0 286:10.0 287:1027.0 288:166.0 289:175.0 292:44.0 298:7.0 300:10.0 305:217.0 306:71.0 307:61.0 309:32.0 310:26.0 319:22.0 321:60.0 322:6.0 323:15.0 329:83.0 331:4.0 343:48.0 344:80.0 348:7.0 349:686.0 350:272.0 351:154.0 352:8.0 358:7.0 377:460.0 378:152.0 379:14.0 395:16.0 408:2.0 423:10.0 456:24.0 462:10.0 474:6.0 494:2.0 C02504 5280523 BITYXLXUCSKTJS-ZETCQYMHSA-N 2-hydroxyvaleric acid 309587 131 25922 85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0 98009 JRHWHSJDIILJAT-UHFFFAOYSA-N 2-hydroxyhippuric acid 725465 206 85631 85:119.0 86:264.0 87:189.0 88:119.0 89:743.0 90:274.0 91:2495.0 92:770.0 93:200.0 95:253.0 96:135.0 100:248.0 101:223.0 102:194.0 103:772.0 104:152.0 105:396.0 107:107.0 115:239.0 116:655.0 117:431.0 118:225.0 119:127.0 120:334.0 121:647.0 122:54.0 123:111.0 126:99.0 132:545.0 133:378.0 135:2690.0 136:359.0 137:190.0 145:79.0 146:87.0 149:851.0 150:501.0 151:1220.0 152:147.0 153:174.0 159:277.0 160:31.0 161:598.0 162:135.0 163:162.0 164:106.0 165:62.0 175:1002.0 176:1130.0 177:568.0 178:460.0 179:751.0 180:93.0 181:53.0 186:134.0 190:113.0 191:205.0 192:118.0 193:6337.0 194:1034.0 195:502.0 196:51.0 204:92.0 205:308.0 206:9980.0 207:1611.0 208:485.0 209:83.0 217:236.0 220:60.0 234:492.0 235:87.0 236:26.0 246:50.0 249:18.0 250:34.0 267:24.0 278:17.0 280:22.0 294:190.0 295:83.0 323:62.0 324:3956.0 325:1170.0 326:352.0 327:96.0 339:53.0 C07588 10253 ONJSZLXSECQROL-UHFFFAOYSA-N 2-hydroxyglutaric acid 506306 247 2000 85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0 C02630 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2-hydroxybutanoic acid 258161 131 40 86:245.0 87:1207.0 89:112.0 95:545.0 97:102.0 99:553.0 101:976.0 103:517.0 104:78.0 112:23.0 113:68.0 114:20.0 115:1186.0 116:223.0 117:711.0 125:24.0 129:273.0 131:25648.0 132:2895.0 133:3706.0 134:1175.0 137:61.0 138:29.0 139:26.0 143:727.0 144:93.0 145:26.0 147:22332.0 148:3774.0 149:2177.0 150:118.0 151:24.0 169:35.0 175:94.0 184:455.0 189:64.0 190:978.0 191:270.0 192:77.0 195:16.0 205:1662.0 206:222.0 207:96.0 219:95.0 224:24.0 233:523.0 278:50.0 292:17.0 310:24.0 356:14.0 364:21.0 448:28.0 452:19.0 484:38.0 C05984 440864 AFENDNXGAFYKQO-VKHMYHEASA-N 2-hydroxy-2-methylbutanoic acid 264833 145 32675 85:89.0 91:69.0 97:120.0 101:141.0 104:22.0 105:2.0 106:33.0 117:6.0 118:159.0 129:34.0 130:120.0 131:413.0 133:344.0 134:298.0 135:66.0 137:2.0 145:4289.0 146:753.0 147:4081.0 148:187.0 149:276.0 150:47.0 151:71.0 153:21.0 154:31.0 157:80.0 182:98.0 209:2.0 211:2.0 213:24.0 219:569.0 220:45.0 232:12.0 233:64.0 239:12.0 247:83.0 248:54.0 251:1.0 258:16.0 268:1.0 271:14.0 273:21.0 285:33.0 289:14.0 319:7.0 363:12.0 374:2.0 378:3.0 395:10.0 409:3.0 410:3.0 418:1.0 432:8.0 441:7.0 442:5.0 458:18.0 467:6.0 468:15.0 477:6.0 478:16.0 479:3.0 481:3.0 492:17.0 95433 MBIQENSCDNJOIY-UHFFFAOYSA-N 2-deoxytetronic acid 433456 189 1208 85:3678.0 86:419.0 87:1070.0 88:693.0 89:3868.0 90:231.0 91:269.0 92:61.0 94:196.0 96:136.0 97:220.0 98:279.0 99:1268.0 100:276.0 101:10175.0 102:1066.0 103:3549.0 104:443.0 105:707.0 106:118.0 107:102.0 108:142.0 109:54.0 111:177.0 112:57.0 113:377.0 114:530.0 115:1621.0 116:869.0 117:12125.0 118:1194.0 119:1640.0 120:183.0 121:154.0 123:18.0 127:243.0 129:6961.0 130:984.0 131:3106.0 132:474.0 133:12670.0 134:1801.0 135:1157.0 136:137.0 137:93.0 138:25.0 141:85.0 142:111.0 143:632.0 144:92.0 145:198.0 146:88.0 147:26724.0 148:4413.0 149:4711.0 150:499.0 151:282.0 152:21.0 153:37.0 156:130.0 157:3499.0 158:428.0 159:332.0 160:142.0 161:180.0 162:115.0 163:316.0 164:68.0 169:32.0 173:248.0 174:114.0 175:250.0 176:104.0 177:90.0 179:38.0 185:48.0 186:62.0 189:12001.0 190:2127.0 191:4718.0 192:673.0 193:383.0 195:45.0 198:32.0 199:21.0 202:2528.0 203:3369.0 204:1149.0 205:1027.0 206:236.0 207:167.0 208:53.0 209:49.0 212:48.0 213:36.0 214:39.0 215:57.0 216:45.0 217:978.0 218:344.0 219:126.0 220:41.0 221:357.0 222:146.0 223:54.0 227:26.0 230:15.0 231:4122.0 232:885.0 233:7111.0 234:1161.0 235:545.0 236:107.0 237:55.0 242:23.0 243:18.0 244:25.0 246:1622.0 247:355.0 248:162.0 249:33.0 254:30.0 255:31.0 258:23.0 260:47.0 261:47.0 262:34.0 264:31.0 265:38.0 267:29.0 268:23.0 273:20.0 274:20.0 275:31.0 278:38.0 279:35.0 282:38.0 288:23.0 289:19.0 294:18.0 296:19.0 297:28.0 299:14.0 318:19.0 320:45.0 321:1001.0 322:318.0 323:154.0 324:28.0 325:24.0 326:19.0 333:19.0 335:25.0 336:31.0 339:21.0 344:29.0 345:35.0 347:32.0 349:15.0 352:24.0 358:27.0 366:20.0 367:21.0 368:35.0 372:35.0 384:18.0 386:38.0 392:21.0 396:24.0 397:24.0 402:41.0 403:22.0 415:42.0 417:14.0 420:42.0 429:22.0 431:25.0 443:14.0 448:23.0 449:18.0 451:13.0 457:20.0 458:14.0 466:23.0 468:19.0 469:18.0 474:31.0 477:25.0 478:31.0 480:21.0 487:17.0 491:18.0 492:27.0 498:54.0 500:22.0 150929 DZAIOXUZHHTJKN-UHFFFAOYSA-N 2-deoxyerythritol 354388 117 34100 85:23.0 87:267.0 88:102.0 90:44.0 92:50.0 94:2.0 95:128.0 96:46.0 97:56.0 98:29.0 99:824.0 101:852.0 102:113.0 103:2298.0 104:36.0 105:287.0 107:3149.0 109:28.0 110:1239.0 111:502.0 112:5.0 113:172.0 114:200.0 115:31.0 116:4912.0 117:13201.0 118:1597.0 119:723.0 120:94.0 126:363.0 127:363.0 128:27.0 129:1313.0 130:120.0 131:815.0 133:1914.0 134:97.0 135:459.0 136:133.0 138:4.0 139:10.0 142:71.0 143:566.0 144:335.0 145:45.0 146:176.0 147:1534.0 149:202.0 150:11.0 151:2.0 152:3.0 153:6.0 154:5.0 155:177.0 157:29.0 158:9.0 159:76.0 160:4.0 161:2.0 162:6.0 163:119.0 164:3.0 166:5.0 167:5.0 169:23.0 170:1.0 172:448.0 173:90.0 175:33.0 176:8.0 177:259.0 178:27.0 179:4.0 181:69.0 183:1.0 184:493.0 185:14.0 188:66.0 191:244.0 192:14.0 194:1.0 195:2.0 198:1.0 199:3.0 201:19.0 204:504.0 205:2129.0 206:418.0 207:205.0 208:23.0 210:1.0 211:45.0 215:1.0 217:661.0 218:86.0 219:836.0 220:92.0 221:14.0 225:59.0 228:1.0 231:14.0 232:105.0 233:26.0 235:4.0 244:2.0 261:5.0 262:1.0 269:6.0 276:2.0 281:36.0 283:64.0 299:1978.0 300:400.0 301:212.0 302:4.0 303:8.0 314:204.0 315:39.0 318:11.0 338:4.0 357:19.0 400:2.0 407:13.0 420:10.0 421:21.0 441:11.0 449:10.0 460:9.0 467:12.0 487:23.0 495:4.0 499:1.0 18302 ARXKVVRQIIOZGF-UHFFFAOYSA-N 1,5-anhydroglucitol 633969 217 17 85:3830.0 86:670.0 87:3850.0 88:1333.0 89:11135.0 90:1039.0 91:868.0 93:226.0 94:498.0 95:560.0 96:248.0 97:3886.0 98:483.0 99:4523.0 100:383.0 101:27052.0 102:3840.0 103:44003.0 104:4289.0 105:3288.0 106:166.0 107:339.0 108:152.0 109:586.0 110:532.0 111:3639.0 112:380.0 113:5892.0 114:996.0 115:8674.0 116:15923.0 117:26062.0 118:3201.0 119:4964.0 120:514.0 121:428.0 122:73.0 123:80.0 124:59.0 125:266.0 126:138.0 127:3116.0 128:1342.0 129:44192.0 130:7004.0 131:16227.0 132:2580.0 133:31829.0 134:4616.0 135:2973.0 136:334.0 137:223.0 138:70.0 139:298.0 140:149.0 141:1384.0 142:1008.0 143:11204.0 144:1325.0 145:2278.0 146:503.0 147:103768.0 148:16824.0 149:17359.0 150:1700.0 151:1105.0 152:187.0 153:506.0 154:288.0 155:3976.0 156:731.0 157:11062.0 158:1125.0 159:2711.0 160:378.0 161:1000.0 162:293.0 163:4079.0 164:627.0 165:397.0 166:95.0 167:1276.0 168:217.0 169:5026.0 170:1008.0 171:1394.0 172:176.0 173:661.0 174:782.0 175:2090.0 176:321.0 177:2408.0 178:387.0 179:263.0 180:64.0 181:42.0 182:598.0 183:9155.0 184:1185.0 185:1183.0 186:205.0 187:501.0 188:112.0 189:8886.0 190:2284.0 191:33488.0 192:5772.0 193:2658.0 194:246.0 195:136.0 196:45.0 197:66.0 199:156.0 200:52.0 201:492.0 203:10335.0 204:12038.0 205:4707.0 206:1236.0 207:1049.0 208:205.0 209:154.0 210:59.0 213:74.0 214:135.0 215:2109.0 216:620.0 217:48114.0 218:25171.0 219:7780.0 220:1722.0 221:1964.0 222:226.0 223:82.0 225:34.0 227:59.0 228:59.0 229:1433.0 230:909.0 231:4333.0 232:978.0 233:799.0 234:168.0 235:94.0 237:31.0 240:21.0 241:113.0 242:357.0 243:1593.0 244:591.0 245:2623.0 246:948.0 247:488.0 248:113.0 249:63.0 252:25.0 255:277.0 256:141.0 257:5708.0 258:1399.0 259:8277.0 260:1640.0 261:693.0 262:107.0 263:61.0 265:151.0 270:24.0 271:313.0 272:1758.0 273:1684.0 274:626.0 275:333.0 277:110.0 278:58.0 279:23.0 289:36.0 291:389.0 293:80.0 296:13.0 298:17.0 305:869.0 306:603.0 307:493.0 308:162.0 309:52.0 317:176.0 318:117.0 319:969.0 320:351.0 321:206.0 322:53.0 323:30.0 327:19.0 329:22.0 330:23.0 331:511.0 332:538.0 333:57.0 334:101.0 335:111.0 336:61.0 337:33.0 340:21.0 347:270.0 348:102.0 349:836.0 350:279.0 351:111.0 357:19.0 359:30.0 361:61.0 362:909.0 363:296.0 364:198.0 387:25.0 395:19.0 397:14.0 398:13.0 399:25.0 401:24.0 405:16.0 407:26.0 413:14.0 418:21.0 420:21.0 426:13.0 427:16.0 434:12.0 435:12.0 438:59.0 441:26.0 442:17.0 444:24.0 450:28.0 451:27.0 452:86.0 453:46.0 454:54.0 455:21.0 458:17.0 460:30.0 466:24.0 468:29.0 470:18.0 474:20.0 478:23.0 485:27.0 494:21.0 C07326 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N 1,2-dihydroxycylohexane NIST 353505 258 107381 89:155.0 91:204.0 92:59.0 93:63.0 94:235.0 95:1486.0 96:1582.0 97:256.0 98:59.0 105:190.0 109:76.0 111:493.0 112:71.0 113:146.0 115:262.0 116:13.0 119:31.0 125:129.0 126:228.0 127:438.0 129:421.0 131:907.0 132:98.0 133:1369.0 135:87.0 137:64.0 139:63.0 141:243.0 144:106.0 145:31.0 147:13803.0 148:2025.0 149:1301.0 151:161.0 153:2104.0 154:282.0 155:1350.0 156:165.0 157:144.0 168:234.0 169:376.0 187:12.0 216:16.0 243:220.0 257:99.0 258:4514.0 259:866.0 260:312.0 PFURGBBHAOXLIO-UHFFFAOYSA-N 1,2-cyclohexanedione 552422 129 103838 86:186.0 98:30.0 99:732.0 101:655.0 102:106.0 109:639.0 115:161.0 119:276.0 128:818.0 129:5735.0 130:758.0 131:731.0 133:1122.0 134:129.0 135:125.0 139:152.0 143:115.0 147:3211.0 148:439.0 149:1008.0 150:109.0 155:130.0 163:18.0 171:3182.0 172:346.0 183:13.0 199:20.0 203:564.0 220:24.0 234:228.0 235:17.0 236:33.0 245:203.0 246:36.0 247:38.0 261:1236.0 262:226.0 324:15.0 363:72.0 364:70.0 466:13.0 C06105 13006 OILAIQUEIWYQPH-UHFFFAOYSA-N 1,2-anhydro-myo-inositol NIST 651472 318 16557 85:790.0 86:151.0 87:1307.0 88:8.0 90:93.0 91:58.0 95:305.0 97:198.0 98:63.0 99:708.0 101:2297.0 102:106.0 103:7446.0 104:505.0 109:190.0 110:51.0 111:679.0 112:156.0 113:813.0 116:1127.0 119:592.0 124:1.0 125:76.0 126:241.0 127:578.0 129:10841.0 131:3376.0 132:122.0 133:9161.0 134:1359.0 135:672.0 137:79.0 138:32.0 139:109.0 140:12.0 141:333.0 142:319.0 143:2694.0 144:231.0 146:121.0 147:30131.0 148:4448.0 149:3552.0 150:132.0 151:242.0 152:68.0 153:155.0 155:543.0 156:255.0 157:399.0 158:43.0 159:76.0 161:488.0 168:99.0 169:628.0 170:98.0 171:372.0 172:260.0 173:84.0 175:771.0 176:151.0 177:659.0 178:150.0 179:11.0 181:154.0 183:92.0 185:67.0 187:86.0 188:327.0 189:3902.0 190:1146.0 191:16422.0 192:2781.0 193:1448.0 194:183.0 195:72.0 197:19.0 199:83.0 200:86.0 201:405.0 202:142.0 203:873.0 204:17003.0 205:5597.0 206:1692.0 207:935.0 208:372.0 209:36.0 212:69.0 214:65.0 215:434.0 217:15028.0 218:2686.0 219:1369.0 221:2100.0 222:486.0 223:236.0 224:55.0 227:56.0 228:55.0 230:380.0 231:500.0 232:45.0 234:50.0 236:32.0 237:24.0 239:154.0 240:41.0 241:52.0 242:114.0 243:845.0 244:167.0 245:213.0 249:100.0 250:15.0 254:137.0 255:164.0 256:16.0 257:87.0 258:38.0 259:285.0 260:29.0 264:87.0 265:3046.0 266:763.0 267:398.0 268:36.0 269:52.0 270:13.0 271:213.0 272:172.0 273:913.0 274:189.0 275:10.0 276:26.0 278:151.0 279:16.0 281:51.0 285:8.0 287:6.0 288:24.0 289:68.0 291:1522.0 292:493.0 293:333.0 294:68.0 295:67.0 298:7.0 299:20.0 301:33.0 302:57.0 303:117.0 304:215.0 305:3626.0 306:963.0 307:507.0 308:10.0 309:12.0 310:42.0 313:56.0 314:24.0 315:13.0 316:59.0 317:324.0 318:10424.0 319:2422.0 320:1572.0 321:235.0 322:24.0 323:2.0 325:33.0 326:19.0 327:35.0 328:24.0 329:71.0 330:6.0 331:9.0 332:59.0 337:16.0 339:7.0 341:111.0 342:69.0 343:408.0 344:159.0 345:281.0 346:111.0 347:45.0 353:10.0 356:30.0 362:66.0 363:148.0 364:42.0 365:9.0 367:510.0 368:179.0 369:86.0 370:53.0 371:2.0 373:3.0 374:8.0 375:2.0 379:21.0 381:7.0 384:20.0 385:22.0 386:22.0 392:32.0 393:204.0 394:113.0 395:84.0 397:37.0 398:22.0 399:4.0 400:43.0 401:47.0 402:3.0 404:23.0 406:54.0 407:26.0 408:10.0 410:1.0 412:2.0 413:25.0 414:17.0 416:80.0 417:74.0 418:8.0 419:83.0 422:10.0 425:2.0 427:48.0 429:19.0 430:48.0 431:134.0 432:1644.0 433:1110.0 434:634.0 435:247.0 436:86.0 437:7.0 438:35.0 440:2.0 442:8.0 444:33.0 446:3.0 447:8.0 449:2.0 452:2.0 453:16.0 454:18.0 455:10.0 456:21.0 457:39.0 458:10.0 459:19.0 460:32.0 464:6.0 470:5.0 472:22.0 473:39.0 474:13.0 475:70.0 477:29.0 481:8.0 484:3.0 485:56.0 487:4.0 488:22.0 489:7.0 490:37.0 491:39.0 493:9.0 494:24.0 496:36.0 497:42.0 498:39.0 119054 ZHMWOVGZCINIHW-FTYOSCRSSA-N 1-monopalmitin 901749 129 2070 85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0 C01885 14900 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-methyladenosine 829921 259 106901 87:114.0 88:94.0 89:616.0 90:83.0 92:43.0 94:28.0 95:82.0 96:126.0 97:728.0 98:68.0 99:269.0 101:792.0 102:237.0 103:9854.0 104:917.0 105:242.0 107:72.0 108:259.0 110:108.0 111:203.0 113:300.0 115:2852.0 116:626.0 117:1680.0 118:221.0 119:192.0 121:27.0 122:69.0 125:51.0 126:88.0 129:1501.0 130:201.0 131:876.0 132:134.0 133:1144.0 134:156.0 136:64.0 138:159.0 139:43.0 140:48.0 141:303.0 142:133.0 143:936.0 144:111.0 145:485.0 147:2738.0 148:297.0 149:394.0 150:47.0 151:181.0 152:68.0 153:330.0 155:102.0 156:152.0 157:573.0 158:147.0 159:187.0 163:70.0 167:26.0 169:1612.0 170:265.0 171:273.0 172:23.0 173:77.0 174:86.0 175:51.0 176:35.0 177:68.0 178:33.0 181:71.0 182:54.0 183:30.0 187:29.0 189:444.0 190:145.0 191:182.0 197:30.0 202:28.0 203:151.0 204:418.0 205:126.0 206:108.0 214:48.0 215:135.0 216:23.0 217:1190.0 218:276.0 219:120.0 223:63.0 224:26.0 229:241.0 230:145.0 231:313.0 232:87.0 234:239.0 235:856.0 236:88.0 237:34.0 239:29.0 243:1087.0 244:321.0 245:282.0 246:67.0 247:94.0 248:56.0 249:78.0 250:68.0 258:29.0 259:3227.0 260:838.0 261:401.0 262:94.0 263:95.0 265:29.0 275:39.0 276:27.0 289:22.0 300:24.0 305:51.0 307:52.0 321:43.0 322:29.0 323:41.0 333:60.0 347:13.0 348:17.0 349:227.0 350:105.0 355:22.0 364:16.0 365:87.0 366:38.0 367:32.0 389:28.0 417:21.0 419:24.0 429:31.0 437:55.0 438:47.0 439:28.0 449:27.0 496:38.0 499:28.0 GFYLSDSUCHVORB-JOLDIKRXSA-N 1-kestose 1123027 361 14692 85:82.0 86:7.0 87:73.0 88:49.0 89:205.0 90:6.0 91:36.0 92:11.0 93:9.0 94:6.0 95:27.0 96:65.0 97:71.0 98:15.0 99:87.0 100:11.0 101:252.0 102:170.0 103:4097.0 104:359.0 105:175.0 106:23.0 107:40.0 108:5.0 109:193.0 110:14.0 111:55.0 112:15.0 113:139.0 114:34.0 115:149.0 116:95.0 117:736.0 118:77.0 119:85.0 120:6.0 121:16.0 122:12.0 123:22.0 124:13.0 125:21.0 126:24.0 127:99.0 128:17.0 129:2764.0 130:381.0 131:365.0 132:52.0 133:541.0 134:76.0 135:54.0 136:32.0 137:16.0 138:9.0 139:63.0 140:34.0 141:109.0 142:173.0 143:462.0 144:72.0 145:132.0 146:24.0 147:2852.0 148:504.0 149:388.0 150:36.0 151:40.0 152:3.0 153:63.0 154:83.0 155:297.0 156:64.0 157:432.0 158:64.0 159:63.0 160:6.0 161:58.0 162:20.0 163:52.0 164:8.0 165:15.0 166:5.0 167:32.0 168:5.0 169:2199.0 170:318.0 171:175.0 172:28.0 173:137.0 174:31.0 175:76.0 176:13.0 177:47.0 178:15.0 179:11.0 180:18.0 181:61.0 182:17.0 183:177.0 184:45.0 185:75.0 186:16.0 187:23.0 188:6.0 189:390.0 190:88.0 191:825.0 192:130.0 193:45.0 194:39.0 195:11.0 196:9.0 197:33.0 198:11.0 199:80.0 200:3.0 201:77.0 202:1.0 203:110.0 204:487.0 205:275.0 206:42.0 207:91.0 208:52.0 209:55.0 210:18.0 212:15.0 213:21.0 214:15.0 215:184.0 216:62.0 217:6037.0 218:1228.0 219:541.0 220:116.0 221:129.0 222:35.0 223:33.0 224:19.0 225:19.0 226:11.0 227:35.0 228:30.0 229:165.0 230:531.0 231:268.0 232:92.0 233:126.0 234:43.0 235:16.0 236:14.0 237:9.0 238:16.0 239:30.0 240:1.0 241:50.0 242:11.0 243:591.0 244:172.0 245:175.0 246:62.0 247:62.0 248:14.0 249:24.0 250:21.0 251:36.0 252:6.0 253:14.0 254:4.0 255:60.0 256:40.0 257:231.0 258:57.0 259:135.0 260:37.0 261:25.0 262:37.0 263:27.0 264:7.0 265:31.0 266:24.0 268:12.0 269:2.0 270:6.0 271:758.0 272:177.0 273:152.0 274:50.0 275:35.0 276:28.0 277:27.0 278:16.0 279:21.0 280:5.0 281:12.0 282:8.0 283:30.0 284:7.0 285:31.0 286:9.0 287:15.0 288:9.0 289:35.0 290:26.0 291:78.0 292:38.0 293:24.0 294:18.0 295:10.0 296:20.0 297:9.0 298:7.0 299:13.0 300:4.0 301:15.0 302:22.0 303:13.0 304:21.0 305:110.0 306:34.0 307:35.0 308:18.0 309:8.0 310:9.0 311:13.0 312:12.0 313:20.0 314:13.0 315:25.0 316:8.0 317:46.0 318:21.0 319:202.0 320:113.0 321:59.0 322:26.0 323:7.0 324:2.0 325:13.0 326:3.0 327:28.0 328:10.0 329:10.0 330:3.0 331:113.0 332:71.0 333:35.0 334:28.0 335:18.0 336:20.0 337:23.0 338:8.0 339:13.0 340:20.0 341:19.0 342:22.0 343:15.0 344:13.0 345:29.0 346:38.0 347:24.0 348:15.0 349:6.0 350:16.0 352:18.0 353:6.0 354:3.0 355:12.0 356:5.0 357:9.0 358:1.0 359:15.0 360:197.0 361:3314.0 362:1293.0 363:560.0 364:160.0 365:42.0 366:8.0 367:12.0 368:3.0 369:24.0 370:15.0 371:14.0 372:17.0 373:4.0 374:19.0 375:8.0 376:3.0 377:10.0 378:11.0 379:27.0 380:8.0 381:6.0 382:7.0 383:3.0 384:16.0 385:25.0 386:8.0 387:22.0 388:17.0 389:4.0 390:9.0 391:6.0 392:5.0 393:12.0 394:6.0 397:2.0 399:13.0 400:6.0 401:25.0 402:17.0 403:36.0 404:9.0 405:5.0 406:1.0 407:28.0 408:14.0 409:10.0 410:3.0 411:11.0 412:17.0 413:5.0 414:11.0 416:5.0 417:15.0 418:11.0 420:17.0 421:29.0 422:7.0 423:3.0 424:18.0 425:18.0 426:14.0 427:4.0 428:4.0 429:31.0 430:18.0 431:6.0 432:19.0 433:8.0 434:19.0 435:20.0 436:76.0 437:442.0 438:232.0 439:130.0 440:47.0 441:33.0 442:18.0 443:6.0 444:5.0 445:12.0 446:19.0 447:8.0 448:13.0 449:15.0 450:63.0 451:343.0 452:198.0 453:118.0 454:44.0 455:15.0 456:21.0 457:10.0 459:29.0 461:25.0 462:12.0 463:12.0 464:1.0 465:3.0 466:14.0 467:2.0 468:5.0 469:16.0 470:7.0 471:15.0 472:8.0 473:3.0 475:30.0 476:3.0 477:3.0 478:2.0 479:7.0 480:7.0 481:5.0 482:4.0 483:6.0 484:7.0 485:10.0 486:15.0 487:3.0 488:6.0 489:5.0 490:8.0 491:6.0 492:16.0 494:5.0 495:12.0 496:9.0 497:6.0 498:6.0 500:19.0 C03661 440080 VAWYEUIPHLMNNF-OESPXIITSA-N 2,5-dihydroxypyrazine NIST 397526 241 2254 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N METABOLITES_END #END