#METABOLOMICS WORKBENCH michaelsa93_20171211_142747 DATATRACK_ID:1280 STUDY_ID:ST000910 ANALYSIS_ID:AN001480 PROJECT_ID:PR000631 VERSION 1 CREATED_ON January 4, 2018, 10:58 am #PROJECT PR:PROJECT_TITLE Insights into the pathogenesis of myalgic encephalomyelitis/chronic fatigue PR:PROJECT_TITLE syndrome (ME/CFS) through metabolomic profiling of cerebrospinal fluid PR:PROJECT_SUMMARY Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling PR:PROJECT_SUMMARY illness characterized by six months or more of unexplained profound fatigue with PR:PROJECT_SUMMARY post-exertional malaise, sleep abnormalities, cognitive dysfunction and PR:PROJECT_SUMMARY autonomic disturbances. Focusing on the pathogenesis of central nervous system PR:PROJECT_SUMMARY abnormalities in ME/CFS, we pursued metabolomics analysis of cerebrospinal fluid PR:PROJECT_SUMMARY (CSF) in 32 ME/CFS cases, 40 subjects with multiple sclerosis (MS), another PR:PROJECT_SUMMARY fatiguing illness, and 19 healthy subjects with no neurological disease (ND). PR:PROJECT_SUMMARY MS/ND subjects were frequency matched for age and sex to ME/CFS subjects. Three PR:PROJECT_SUMMARY untargeted metabolomic assays for primary metabolites, biogenic amines and PR:PROJECT_SUMMARY complex lipids were performed with gas chromatography time-of-flight (GC-TOF) PR:PROJECT_SUMMARY and liquid chromatography–tandem mass spectrometry (LC-MS/MS) yielding PR:PROJECT_SUMMARY profiles for 525 known metabolites. Mannose was a cardinal biomarker in ME/CFS PR:PROJECT_SUMMARY subjects with reduced levels in ME/CFS compared to both MS and ND subjects. PR:PROJECT_SUMMARY Levels of acetylcarnitine were reduced in ME/CFS vs. MS subjects. The predictive PR:PROJECT_SUMMARY power of metabolomic analysis for diagnosis of ME/CFS vs. ND was higher PR:PROJECT_SUMMARY (cross-validated AUC 0.875; 95% CI: 0.726~0.949) than with cytokine analysis PR:PROJECT_SUMMARY alone (cross-validated AUC 0.865; 95% CI: 0.673~0.952) and improved with PR:PROJECT_SUMMARY integration of both metabolomics and cytokine analyses (cross-validated AUC PR:PROJECT_SUMMARY 0.916; 95% CI: 0.791~0.969). Our findings confirm the biological basis of PR:PROJECT_SUMMARY ME/CFS, and may enable new methods for diagnosis and insight into cognitive and PR:PROJECT_SUMMARY autonomic disturbances in this syndrome. PR:INSTITUTE Columbia University PR:DEPARTMENT Center for Infection and Immunity, Mailman School of Public Health PR:LAST_NAME Lipkin PR:FIRST_NAME Ian PR:ADDRESS 722 West 168th Street, Room 1703a, New York, NY USA 10032 PR:EMAIL wil2001@columbia.edu PR:PHONE 212-342-9044 #STUDY ST:STUDY_TITLE Insights into the pathogenesis of myalgic encephalomyelitis/chronic fatigue ST:STUDY_TITLE syndrome (ME/CFS) through metabolomic profiling of cerebrospinal fluid (part I) ST:STUDY_SUMMARY Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling ST:STUDY_SUMMARY illness characterized by six months or more of unexplained profound fatigue with ST:STUDY_SUMMARY post-exertional malaise, sleep abnormalities, cognitive dysfunction and ST:STUDY_SUMMARY autonomic disturbances. Focusing on the pathogenesis of central nervous system ST:STUDY_SUMMARY abnormalities in ME/CFS, we pursued metabolomics analysis of cerebrospinal fluid ST:STUDY_SUMMARY (CSF) in 32 ME/CFS cases, 40 subjects with multiple sclerosis (MS), another ST:STUDY_SUMMARY fatiguing illness, and 19 healthy subjects with no neurological disease (ND). ST:STUDY_SUMMARY MS/ND subjects were frequency matched for age and sex to ME/CFS subjects. Three ST:STUDY_SUMMARY untargeted metabolomic assays for primary metabolites, biogenic amines and ST:STUDY_SUMMARY complex lipids were performed with gas chromatography time-of-flight (GC-TOF) ST:STUDY_SUMMARY and liquid chromatography–tandem mass spectrometry (LC-MS/MS) yielding ST:STUDY_SUMMARY profiles for 525 known metabolites. Mannose was a cardinal biomarker in ME/CFS ST:STUDY_SUMMARY subjects with reduced levels in ME/CFS compared to both MS and ND subjects. ST:STUDY_SUMMARY Levels of acetylcarnitine were reduced in ME/CFS vs. MS subjects. The predictive ST:STUDY_SUMMARY power of metabolomic analysis for diagnosis of ME/CFS vs. ND was higher ST:STUDY_SUMMARY (cross-validated AUC 0.875; 95% CI: 0.726~0.949) than with cytokine analysis ST:STUDY_SUMMARY alone (cross-validated AUC 0.865; 95% CI: 0.673~0.952) and improved with ST:STUDY_SUMMARY integration of both metabolomics and cytokine analyses (cross-validated AUC ST:STUDY_SUMMARY 0.916; 95% CI: 0.791~0.969). Our findings confirm the biological basis of ST:STUDY_SUMMARY ME/CFS, and may enable new methods for diagnosis and insight into cognitive and ST:STUDY_SUMMARY autonomic disturbances in this syndrome. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 #SUBJECT SU:SUBJECT_TYPE 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 DPCSF0106 170606aOEsa49_1 Diagnosis:ND | Sex:FEMALE Age=49 SUBJECT_SAMPLE_FACTORS DPCSF0146 170608aOEsa13_1 Diagnosis:ND | Sex:FEMALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF0426 170608aOEsa18_1 Diagnosis:MECFS | Sex:MALE Age=23 SUBJECT_SAMPLE_FACTORS DPCSF0614 170608aOEsa07_1 Diagnosis:MS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF0747 170607aOEsa40_1 Diagnosis:MS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF0828 170608aOEsa01_1 Diagnosis:ND | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF0868 170607aOEsa14_1 Diagnosis:MS | Sex:FEMALE Age=50 SUBJECT_SAMPLE_FACTORS DPCSF0909 170606aOEsa03_3 Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF1041 170606aOEsa36_1 Diagnosis:MS | Sex:FEMALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF1174 170606aOEsa41_1 Diagnosis:MS | Sex:MALE Age=34 SUBJECT_SAMPLE_FACTORS DPCSF1215 170606aOEsa15_3 Diagnosis:ND | Sex:MALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF1281 170606aOEsa34_1 Diagnosis:ND | Sex:FEMALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF1495 170606aOEsa10_3 Diagnosis:MECFS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF1576 170606aOEsa37_1 Diagnosis:MECFS | Sex:MALE Age=62 SUBJECT_SAMPLE_FACTORS DPCSF1815 170607aOEsa50_1 Diagnosis:MS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF1870 170607aOEsa10_1 Diagnosis:MECFS | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF1896 170606aOEsa33_1 Diagnosis:MS | Sex:FEMALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF2029 170607aOEsa17_1 Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF2110 170607aOEsa39_1 Diagnosis:ND | Sex:MALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF2216 170607aOEsa37_1 Diagnosis:MECFS | Sex:FEMALE Age=61 SUBJECT_SAMPLE_FACTORS DPCSF2603 170606aOEsa25_2 Diagnosis:MECFS | Sex:MALE Age=18 SUBJECT_SAMPLE_FACTORS DPCSF2710 170608aOEsa09_1 Diagnosis:ND | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF2750 170607aOEsa16_1 Diagnosis:ND | Sex:MALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF2924 170606aOEsa12_3 Diagnosis:ND | Sex:MALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF2938 170606aOEsa29_2 Diagnosis:MECFS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF3137 170607aOEsa23_1 Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF3152 170607aOEsa38_1 Diagnosis:MECFS | Sex:FEMALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF3285 170606aOEsa18_3 Diagnosis:MECFS | Sex:MALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF3310 170608aOEsa19_1 Diagnosis:ND | Sex:FEMALE Age=34 SUBJECT_SAMPLE_FACTORS DPCSF3605 170606aOEsa48_1 Diagnosis:ND | Sex:MALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF3671 170608aOEsa21_1 Diagnosis:MECFS | Sex:FEMALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF3686 170606aOEsa32_1 Diagnosis:MS | Sex:FEMALE Age=29 SUBJECT_SAMPLE_FACTORS DPCSF3712 170606aOEsa24_2 Diagnosis:MECFS | Sex:FEMALE Age=56 SUBJECT_SAMPLE_FACTORS DPCSF3752 170606aOEsa21_3 Diagnosis:MECFS | Sex:FEMALE Age=48 SUBJECT_SAMPLE_FACTORS DPCSF4165 170608aOEsa12_1 Diagnosis:MS | Sex:FEMALE Age=35 SUBJECT_SAMPLE_FACTORS DPCSF4353 170608aOEsa15_1 Diagnosis:MECFS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF4592 170606aOEsa11_3 Diagnosis:MS | Sex:FEMALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF4633 170608aOEsa16_1 Diagnosis:MS | Sex:FEMALE Age=48 SUBJECT_SAMPLE_FACTORS DPCSF4927 170606aOEsa50_1 Diagnosis:MS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF5274 170607aOEsa48_1 Diagnosis:MS | Sex:FEMALE Age=35 SUBJECT_SAMPLE_FACTORS DPCSF5395 170607aOEsa41_1 Diagnosis:MS | Sex:MALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF5421 170607aOEsa13_1 Diagnosis:MECFS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF5447 170606aOEsa35_1 Diagnosis:MS | Sex:MALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF5502 170608aOEsa11_1 Diagnosis:MECFS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF5981 170608aOEsa03_1 Diagnosis:MECFS | Sex:FEMALE Age=63 SUBJECT_SAMPLE_FACTORS DPCSF6088 170606aOEsa20_3 Diagnosis:MS | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF6128 170607aOEsa07_1 Diagnosis:ND | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF6143 170608aOEsa06_1 Diagnosis:MECFS | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF6448 170606aOEsa42_1 Diagnosis:MECFS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF6529 170607aOEsa04_1 Diagnosis:MECFS | Sex:FEMALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF6555 170607aOEsa25_1 Diagnosis:ND | Sex:FEMALE Age=59 SUBJECT_SAMPLE_FACTORS DPCSF6688 170607aOEsa30_1 Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF6728 170607aOEsa49_1 Diagnosis:MS | Sex:MALE Age=37 SUBJECT_SAMPLE_FACTORS DPCSF6765 170607aOEsa36_1 Diagnosis:MECFS | Sex:MALE Age=30 SUBJECT_SAMPLE_FACTORS DPCSF6769 170608aOEsa02_1 Diagnosis:ND | Sex:FEMALE Age=45 SUBJECT_SAMPLE_FACTORS DPCSF6890 170607aOEsa24_1 Diagnosis:MS | Sex:FEMALE Age=50 SUBJECT_SAMPLE_FACTORS DPCSF6902 170607aOEsa22_1 Diagnosis:MS | Sex:FEMALE Age=38 SUBJECT_SAMPLE_FACTORS DPCSF7023 170607aOEsa08_1 Diagnosis:MS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF7115 170606aOEsa46_1 Diagnosis:ND | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF7263 170607aOEsa31_1 Diagnosis:MECFS | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7318 170607aOEsa05_1 Diagnosis:MS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF7329 170606aOEsa14_3 Diagnosis:MS | Sex:MALE Age=39 SUBJECT_SAMPLE_FACTORS DPCSF7410 170607aOEsa27_1 Diagnosis:MS | Sex:FEMALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF7476 170606aOEsa07_3 Diagnosis:MECFS | Sex:MALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF7598 170607aOEsa01_1 Diagnosis:MECFS | Sex:FEMALE Age=39 SUBJECT_SAMPLE_FACTORS DPCSF7638 170607aOEsa28_1 Diagnosis:MECFS | Sex:FEMALE Age=52 SUBJECT_SAMPLE_FACTORS DPCSF7664 170607aOEsa29_1 Diagnosis:MS | Sex:MALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF7756 170607aOEsa06_1 Diagnosis:ND | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7797 170607aOEsa43_1 Diagnosis:ND | Sex:FEMALE Age=37 SUBJECT_SAMPLE_FACTORS DPCSF7863 170606aOEsa47_1 Diagnosis:MECFS | Sex:MALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF7877 170606aOEsa09_3 Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF7944 170607aOEsa46_1 Diagnosis:MECFS | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7970 170608aOEsa05_1 Diagnosis:MS | Sex:FEMALE Age=29 SUBJECT_SAMPLE_FACTORS DPCSF8065 170607aOEsa20_1 Diagnosis:MECFS | Sex:FEMALE Age=52 SUBJECT_SAMPLE_FACTORS DPCSF8183 170606aOEsa01_3 Diagnosis:MS | Sex:FEMALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF8371 170608aOEsa22_1 Diagnosis:MECFS | Sex:FEMALE Age=68 SUBJECT_SAMPLE_FACTORS DPCSF8397 170606aOEsa17_3 Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF8478 170606aOEsa02_3 Diagnosis:MS | Sex:FEMALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF8692 170606aOEsa04_3 Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF8732 170607aOEsa42_1 Diagnosis:MS | Sex:MALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF8824 170607aOEsa26_1 Diagnosis:MS | Sex:FEMALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF8865 170607aOEsa09_1 Diagnosis:ND | Sex:MALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF9012 170607aOEsa19_1 Diagnosis:MECFS | Sex:MALE Age=45 SUBJECT_SAMPLE_FACTORS DPCSF9145 170606aOEsa27_2 Diagnosis:MECFS | Sex:FEMALE Age=40 SUBJECT_SAMPLE_FACTORS DPCSF9226 170606aOEsa38_1 Diagnosis:MECFS | Sex:FEMALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF9292 170607aOEsa18_1 Diagnosis:MS | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF9332 170608aOEsa10_1 Diagnosis:ND | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF9506 170607aOEsa35_1 Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF9627 170606aOEsa40_1 Diagnosis:MS | Sex:FEMALE Age=38 SUBJECT_SAMPLE_FACTORS DPCSF9719 170607aOEsa32_1 Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF9826 170606aOEsa22_2 Diagnosis:MECFS | Sex:MALE Age=47 #COLLECTION CO:COLLECTION_SUMMARY CSF samples obtained from lumbar punctures were retrieved from bio-repositories CO:COLLECTION_SUMMARY at Sierra Internal Medicine (SIM) and Wisconsin Viral Research Group (WVRG). CO:COLLECTION_SUMMARY These biobank specimens were collected over time and maintained at -80°C. CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY 3 groups: 32 ME/CFS cases (11 men, 21 women) 59 comparator/control subjects (18 TR:TREATMENT_SUMMARY men, 41 women), including: 40 subjects with multiple sclerosis (MS) 19 subjects TR:TREATMENT_SUMMARY with non-infectious/non-inflammatory conditions (ND) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1) Aliquot 20 uL into 2 sample sets one for GC and one for LC analysis 2) Add 1 SP:SAMPLEPREP_SUMMARY mL of 3:3:2 extraction solvent to ach tube 3) Vortex 10 sec 4) Shake 5 min 5) SP:SAMPLEPREP_SUMMARY Centrifuge at 14000 RCF for 2 min 6) Aliquot 450 uL of supernatant into two sets SP:SAMPLEPREP_SUMMARY of tubes saving one set for backup 7) Pipet the rest of sample into falcon tube SP:SAMPLEPREP_SUMMARY 8) Dry down samples saving 1 set of backups 9) Aliquot 2 mL of the pooled SP:SAMPLEPREP_SUMMARY samples from the falcon tube into 2 mL tubes then centrifuge again 10) Aliquot SP:SAMPLEPREP_SUMMARY 450 uL of the pooled samples from the falcon tube into 1.5 mL tubes to dry down SP:SAMPLEPREP_SUMMARY 11) Place pooled samples in centrivap to dry #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus III GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:COLUMN_NAME 0.25 μm film made of 95% dimethyl/5%diphenylpolysiloxane) CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50 - 330°C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C/s CH:SAMPLE_INJECTION 0.5µl 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 230°C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:CHROMATOGRAPHY_COMMENTS 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 70eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250°C MS:SCAN_RANGE_MOVERZ 85-500 MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 80-500 Da MS:SKIMMER_VOLTAGE 1850 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples 170606aOEsa01_3 170606aOEsa02_3 170606aOEsa03_3 170606aOEsa04_3 170606aOEsa07_3 170606aOEsa09_3 170606aOEsa10_3 170606aOEsa11_3 170606aOEsa12_3 170606aOEsa14_3 170606aOEsa15_3 170606aOEsa17_3 170606aOEsa18_3 170606aOEsa20_3 170606aOEsa21_3 170606aOEsa22_2 170606aOEsa24_2 170606aOEsa25_2 170606aOEsa27_2 170606aOEsa29_2 170606aOEsa32_1 170606aOEsa33_1 170606aOEsa34_1 170606aOEsa35_1 170606aOEsa36_1 170606aOEsa37_1 170606aOEsa38_1 170606aOEsa40_1 170606aOEsa41_1 170606aOEsa42_1 170606aOEsa46_1 170606aOEsa47_1 170606aOEsa48_1 170606aOEsa49_1 170606aOEsa50_1 170607aOEsa01_1 170607aOEsa04_1 170607aOEsa05_1 170607aOEsa06_1 170607aOEsa07_1 170607aOEsa08_1 170607aOEsa09_1 170607aOEsa10_1 170607aOEsa13_1 170607aOEsa14_1 170607aOEsa16_1 170607aOEsa17_1 170607aOEsa18_1 170607aOEsa19_1 170607aOEsa20_1 170607aOEsa22_1 170607aOEsa23_1 170607aOEsa24_1 170607aOEsa25_1 170607aOEsa26_1 170607aOEsa27_1 170607aOEsa28_1 170607aOEsa29_1 170607aOEsa30_1 170607aOEsa31_1 170607aOEsa32_1 170607aOEsa35_1 170607aOEsa36_1 170607aOEsa37_1 170607aOEsa38_1 170607aOEsa39_1 170607aOEsa40_1 170607aOEsa41_1 170607aOEsa42_1 170607aOEsa43_1 170607aOEsa46_1 170607aOEsa48_1 170607aOEsa49_1 170607aOEsa50_1 170608aOEsa01_1 170608aOEsa02_1 170608aOEsa03_1 170608aOEsa05_1 170608aOEsa06_1 170608aOEsa07_1 170608aOEsa09_1 170608aOEsa10_1 170608aOEsa11_1 170608aOEsa12_1 170608aOEsa13_1 170608aOEsa15_1 170608aOEsa16_1 170608aOEsa18_1 170608aOEsa19_1 170608aOEsa21_1 170608aOEsa22_1 Factors Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE xylulose NIST 561 862 596 546 676 849 639 845 578 870 570 627 850 866 367 708 631 536 922 615 525 721 784 574 442 698 643 755 710 772 615 394 721 649 425 684 629 533 581 752 750 892 792 416 625 793 585 585 632 705 685 469 684 849 754 651 466 750 630 914 865 848 624 530 749 659 883 629 316 887 503 532 724 783 834 565 575 858 586 598 545 620 840 429 802 971 600 607 770 508 756 xylose 10763 7606 8656 6826 6749 6948 5583 5729 5846 4136 7249 22048 7516 6262 7190 6410 5816 5603 5517 6275 7841 6423 3606 6267 5659 7798 6081 6274 6403 5634 6079 5426 8632 6432 13287 6077 6871 4438 7185 7655 6560 6976 6884 8321 13403 5567 5501 4685 5907 4382 5803 4934 7634 5062 6655 5656 4686 5930 2761 6986 13161 4641 5240 7411 8115 5651 4960 6744 4423 14157 4442 4410 8699 5157 4544 5473 7329 7317 1873 5763 4217 6129 4786 6602 8330 6353 6523 5161 7540 6171 6415 xylitol 1107 802 829 724 675 1746 875 1932 778 833 961 1524 908 786 710 703 1637 846 841 620 1019 804 946 859 772 830 934 817 652 759 994 1265 1040 782 305 849 838 661 933 865 594 1107 856 620 1157 1204 897 686 791 826 856 974 766 1314 942 793 729 757 670 790 1003 608 691 940 840 971 1066 823 784 968 803 689 1038 808 677 947 737 1122 512 727 1079 732 873 851 948 722 594 904 711 565 414 valine 6182 10040 12312 11778 7912 21976 15619 17603 8197 8632 4703 6343 9925 14469 9364 2964 32573 6624 12046 11110 10563 11588 68752 26441 8014 31041 14217 8848 13472 23392 29644 11926 16963 9347 14319 18340 6573 11713 15768 11332 19265 10090 19524 15632 10130 28749 17474 17265 21846 14177 19037 14991 27544 128859 31136 18867 16871 19280 24184 11704 5103 12600 12321 8412 7269 16510 5302 25805 24339 14330 11212 9478 16908 9008 10544 29678 13951 9442 12705 11440 4223 10924 16527 15600 25204 15345 20107 15251 14336 17982 18382 uric acid 1516 1011 1209 836 1176 1563 2488 1208 2950 2181 884 911 1948 1581 3444 931 3731 2018 163 2748 574 2814 4419 5139 1449 3484 2864 727 947 848 1611 1917 934 634 4176 951 1194 1860 1643 317 3970 1405 1788 2492 642 2868 1015 1065 3372 3575 3389 1822 1342 9442 4161 334 1004 3018 2462 421 1807 2704 1183 2129 554 1717 2081 3489 3157 1841 644 1143 3944 889 790 2340 1543 648 740 1300 136 2034 2057 1432 1403 2101 1708 1958 536 1830 3046 urea 754768 703291 648291 780032 529336 795882 817239 703462 843933 705518 726165 654598 732534 561915 763603 584740 583141 480015 826086 596436 615546 924763 758676 965222 974373 768034 775534 771883 706904 686464 758969 782521 797237 807566 869437 322252 475496 383719 764997 667258 907656 411387 881187 702205 971042 569098 594346 755815 718110 647834 1259970 989273 705117 779060 955754 865613 661939 707427 666623 605471 749887 707742 689920 827712 605787 433547 1016788 44817 626193 744116 478613 428138 586978 810466 708368 667936 635787 517866 340172 574430 528791 517880 721422 118658 645366 682818 708836 580192 631772 605373 585054 tyrosine 2832 8663 10781 10712 5029 15882 8603 2903 6221 3058 4304 1172 14174 7396 4290 4307 11019 4480 5656 8563 5182 4404 13360 12824 9966 19905 10468 7072 6724 7840 6892 13822 15028 5631 11024 7763 10342 4003 14341 4706 8274 9046 14114 7991 4560 8549 9346 8571 12783 8369 10940 7965 15215 54661 13011 9677 16554 10237 10834 4111 4164 13119 9904 11023 12060 11682 6844 15533 13837 15893 9537 5739 6555 8130 7111 12398 8775 12662 7054 7074 11757 6275 9805 9748 14461 9756 12227 15041 13515 21894 23786 tryptophan 130 577 499 539 630 879 478 244 151 121 145 337 521 221 191 188 609 186 376 370 266 412 1352 1692 762 605 744 560 420 413 505 792 938 268 1255 781 585 506 1583 1160 801 667 1572 756 921 1085 973 925 1203 1008 593 598 1089 13034 1257 613 613 508 603 302 267 646 761 388 666 456 210 585 352 596 322 211 646 838 179 575 383 646 393 282 681 675 289 504 887 509 835 1405 913 1484 2120 threonine 2345 5836 4389 5477 1645 3317 3333 2321 5801 1922 1259 2780 2562 4735 1476 333 968 463 611 679 842 742 1417 2154 841 4126 668 598 465 792 733 1088 828 492 796 1713 1049 622 954 1111 1063 1269 1027 775 1653 4261 1326 1795 1519 897 1985 2123 3199 18873 2686 2430 1809 2606 2176 934 1055 873 1002 780 825 1379 881 3335 706 1423 1303 1038 1366 522 636 3671 1783 830 633 992 331 1209 624 2891 4411 2147 5262 1312 2109 4819 5609 threonic acid 61458 37923 31025 50581 42478 26296 36920 39769 13612 32969 56610 46306 52005 28213 48487 53502 40046 31013 46519 27796 50582 48512 8262 53001 35273 57154 47664 69993 46123 26549 12023 22222 32165 42536 62404 49597 55467 35382 60082 55979 27030 20041 52686 48508 54031 3124 23556 25060 36989 50536 39673 45395 47786 4917 38528 45506 39130 3014 6832 38057 48218 14690 58878 31795 53542 30823 28312 51278 61510 53100 52273 41742 52903 63939 43004 4378 71457 82593 36476 39427 43527 5729 28350 63814 40800 26844 68469 55673 36083 50155 31140 threitol 4109 3529 2222 1788 1528 2812 1956 3976 1681 3509 3105 7118 2366 1547 2017 2774 1300 1281 1858 706 1932 2203 1969 3297 766 3070 2201 2295 2151 608 2049 1499 2356 1182 7281 2840 3527 1235 2445 2158 2999 1843 2438 2001 4561 1701 1137 1117 1789 1486 2441 2070 2009 3626 2451 3404 1690 1409 1501 1648 2506 1449 2590 2549 4521 1160 2067 2522 5450 3811 2058 2569 1691 1879 2917 1227 2323 3638 529 1657 1725 2444 2244 2200 2678 2167 1635 1609 1932 2275 2634 sucrose 753 552 343 444 707 113 541 718 634 406 794 382 483 489 322 646 508 274 340 315 155 262 731 205 101 338 367 346 527 262 496 377 1197 744 353 362 561 302 1486 671 636 550 620 515 545 982 426 855 501 166 2854 980 6647 539 533 1100 368 254 232 1242 693 901 360 804 889 1555 277 821 390 99 439 313 473 379 652 672 364 1149 131 337 3618 119 353 812 297 88 787 275 46 284 279 succinic acid 1290 2393 2259 1896 874 1339 2274 1921 2728 1155 1140 1432 1173 1386 1139 634 646 1043 768 797 924 635 654 773 413 568 744 601 58 397 362 499 928 733 390 632 472 671 526 483 673 855 629 587 797 946 824 713 102 828 522 520 2579 337 949 443 686 570 668 898 562 561 692 866 560 508 500 893 809 330 662 471 965 651 596 701 621 706 512 608 486 511 471 488 393 575 572 418 561 754 733 stearic acid 392221 517337 412986 527721 274492 416524 515980 465775 387536 461541 473842 520887 413054 520579 502640 584915 493291 453654 509272 590874 433729 513862 386750 479951 535745 475589 418953 441287 472082 555473 549192 511499 409025 534879 489611 504023 501822 568285 444537 444401 558121 505691 511968 511731 510339 467475 592320 615822 599244 474676 407166 448469 365636 127784 306700 472788 372447 448064 413237 388652 429966 412951 414982 540360 201145 445635 500535 333434 322811 454740 524866 578033 465064 343954 471379 396007 495534 309678 466089 500153 432450 338217 479445 361398 278792 572080 324842 401645 422487 414930 393581 squalene 267 863 97 520 9583 278 184 1594 2663 1104 1446 1540 434 576 259 12329 481 470 479 1264 233 207 231 345 250 1039 2211 126 315 355 437 1845 235 545 221 548 1152 286 1266 222 296 397 722 129 439 161 7120 606 150 930 543 696 567 314 282 3531 368 990 707 553 1093 1350 665 397 630 564 487 374 231 756 762 4037 389 327 577 438 641 711 563 493 997 184 144 273 362 1267 184 456 2630 529 361 sorbitol 36036 25851 85106 36229 29933 33623 26631 20615 23756 37171 21891 41281 43661 14988 27200 32340 20254 12497 26196 14211 32370 15213 37245 33143 28847 23714 24073 30791 41210 22216 25389 41582 40672 23249 26374 26355 31564 22201 50057 43930 23891 33726 30484 18989 33397 20993 45880 23871 23700 19940 23204 23266 53583 26461 25511 31092 25964 21518 3957 26127 23079 19746 17807 19727 35694 23657 21493 20330 35303 18015 14076 18835 20764 32697 27146 2631 24992 38208 14388 30931 41858 76064 30879 35683 45874 26773 24136 22029 42592 20984 27116 shikimic acid 928 1311 1191 3473 2475 982 2811 1180 913 1716 1182 1829 655 1387 1047 1221 1654 446 1673 555 930 794 2436 2114 1015 918 988 2331 1505 1426 2480 660 1043 1370 1799 1796 890 2441 2038 1628 2422 1576 478 1176 1910 1056 831 682 2090 1536 1111 575 2248 1673 2144 1561 481 1066 919 785 1379 1728 1075 1552 535 1288 884 732 1436 902 752 732 823 1259 1116 1318 565 1185 621 2182 1725 2227 1315 2525 1292 1395 472 2020 1105 572 1585 serine 2125 3400 2262 2561 1874 2770 3040 4235 2664 2900 2297 4747 2249 5055 4345 2239 3431 2313 3480 3093 2174 2183 1585 1790 2546 2782 2678 1952 2452 2267 3153 3485 3816 3185 1931 3246 2198 2197 2707 2199 2260 2601 3455 2750 3825 4433 2438 4809 4807 2976 2195 1854 3836 7819 1663 2830 3017 2736 2435 2214 2309 2595 2959 2386 1320 2951 2042 3486 2439 3074 4251 3043 2484 2563 3240 3182 2543 2702 3172 3858 1527 2610 2635 2554 3790 2755 2874 2358 3057 5130 4656 ribose 1103 1055 947 985 240 1103 793 944 779 1026 884 1143 1063 835 980 715 679 662 814 866 912 1081 788 886 803 764 1135 911 1233 760 1128 601 338 918 851 511 938 521 1071 1250 865 1022 1112 897 970 700 719 709 791 785 1020 704 895 1614 901 688 851 792 807 730 790 436 648 1010 1389 683 876 816 896 755 717 763 787 800 547 665 764 1090 806 725 941 853 1036 897 481 854 614 835 810 767 870 ribonic acid 4505 8125 12348 7173 914 11029 9359 5463 4958 11265 1105 15416 17138 2492 8765 9368 5792 8389 6672 8996 3140 9178 5866 8130 5585 5108 10648 10217 17416 5126 11074 4150 4832 13174 1725 8711 6968 5137 2438 16089 9962 7893 2783 2873 16458 5564 8734 7420 1257 9809 6112 1561 9403 7251 8463 8491 11952 6447 5130 10186 8102 7657 2371 6585 1939 407 7010 4284 7517 2314 6359 8414 9053 12698 7871 4929 5715 10680 8176 4527 9664 9862 10821 11618 7732 9878 11157 9396 8037 9605 10929 ribitol 5860 5725 6045 6649 6969 8570 5695 3907 4876 7247 5604 6124 1129 4046 2861 5474 1719 3940 5520 3394 5351 4071 5500 5945 7619 4224 5096 6902 4687 4544 6531 2643 5178 4345 6097 6554 7017 4307 8054 7628 4877 6614 8347 4347 6624 5809 4169 3536 4655 6285 4018 4680 6099 3674 5465 5799 3496 4827 4197 5776 5415 4737 4325 4798 6744 3997 4695 4021 6296 4276 4078 4155 5540 6599 3581 4048 5032 11232 3790 4366 3153 4721 5502 6673 5708 5587 4963 5431 5653 4455 3887 putrescine 623 1008 595 785 268 597 562 52 235 371 303 447 667 650 459 318 335 429 305 402 290 422 217 484 457 630 309 414 339 330 379 329 273 113 395 1355 502 448 422 500 469 282 443 389 1118 408 334 496 511 333 533 631 676 1035 298 407 384 484 397 454 461 816 549 331 310 420 285 1026 562 878 558 526 635 390 326 328 654 378 554 445 403 288 505 539 585 433 569 1223 896 820 818 pseudo uridine 2268 1770 1526 1550 2198 1856 1536 1950 2322 1951 2060 2225 2695 1605 2158 2135 1541 1274 2196 2383 1096 1603 2788 2869 1580 2071 2036 2055 2264 2078 2515 1941 1876 2492 2614 2366 2510 1758 2831 2312 3104 2859 2754 2388 2649 2176 1516 1777 1927 1768 2240 2187 1805 5262 3127 2146 1458 2935 2045 1750 2885 1981 2009 2047 2182 1416 2719 1800 2425 2370 1690 1351 2385 1848 1361 2249 2562 2996 1842 2197 1881 2353 3701 2409 3110 2876 1956 2282 1900 1905 2107 phosphoethanolamine 627 2839 2140 2203 905 456 1549 1072 3513 1230 590 1463 1063 1143 747 362 266 228 315 157 342 216 452 537 444 350 334 433 372 480 695 544 383 592 426 145 354 544 534 355 386 848 482 306 322 729 735 366 342 479 313 335 243 751 690 495 240 286 224 324 392 324 297 301 207 343 273 363 617 408 270 376 486 1226 336 442 229 583 431 338 306 188 393 465 615 326 279 404 379 394 332 phosphate 16288 11356 15634 8533 13501 25920 19309 24769 13464 14371 13405 12364 16682 24911 18941 19325 18106 12019 19690 22838 16634 19846 25791 14463 22047 21479 18759 21394 17591 18327 28023 16898 10907 24255 20252 12203 15126 26754 15594 14519 23513 22236 19939 21835 13596 14214 19094 20925 13317 22374 19453 19492 18440 23717 15575 19187 17191 17491 19882 22999 14033 13991 19460 13266 10534 19827 19343 24427 20038 17540 20186 22204 19790 27270 20215 27075 20870 6581 23290 20579 17877 9747 20371 12652 14841 19364 16452 16526 17680 18256 13433 phenylalanine 327 500 669 630 272 1193 346 546 253 471 225 425 298 1640 408 232 832 317 666 789 434 748 3838 2636 1200 3908 850 393 791 995 1324 996 791 300 780 2154 843 614 1100 1883 1138 2692 1172 1259 1273 3163 1144 1303 1454 1077 1639 1530 2724 50725 4885 1459 1244 1998 2435 718 743 1084 1589 872 1298 1161 650 4236 1491 1656 962 823 1559 534 598 1842 1749 977 959 659 554 815 1301 2724 3974 2061 2500 1534 1510 4262 5450 pentadecanoic acid 5877 6863 5924 1535 34195 6142 6106 9019 4640 8698 5267 7967 6627 6703 7077 20662 2514 6874 3660 5595 8149 8129 8096 7452 7804 8741 10521 6834 8140 8318 7195 13759 7384 6416 6674 8758 8320 5999 9264 3435 6755 1072 3090 4687 5839 6005 6920 8144 5897 4280 8980 9219 8123 6912 7275 12518 8483 10207 11997 3560 9170 8388 9132 7899 5211 8861 7744 458 6894 2355 3392 563 7267 6945 8969 6348 7791 7514 6778 2343 9275 6547 7474 1494 7785 3941 8108 6459 8520 2909 6384 pelargonic acid 30697 68805 31763 43474 19070 28373 29500 27830 24092 36447 45793 37511 18307 26529 25887 8108 39560 55906 20490 23929 39544 31248 23522 33784 24956 12377 36116 37000 34520 33577 20087 29361 22752 57197 22708 28883 13507 65130 23989 22659 21462 22619 31556 31618 20701 28910 25054 45817 29992 38765 36086 25765 20932 5656 53709 15449 29129 4123 24352 39426 28724 28313 35263 30030 2620 16066 24629 36448 14781 44183 22362 30543 20047 27233 48193 29589 37410 31475 27212 19263 43461 15233 19881 28699 19626 21895 21892 27161 37249 21061 25694 palmitic acid 68882 107328 86291 111038 68169 92061 111948 81701 68820 98202 82468 108135 86538 109356 110863 128297 114930 100618 123318 121659 96004 133571 79762 119348 129047 113058 100015 90626 101748 126905 100074 104912 77262 96879 102269 96423 96881 114823 99047 89185 106185 97956 100300 80315 102659 96416 115060 133796 127831 90912 78289 94876 67160 24034 59545 99032 83868 105423 93503 71285 96739 94116 92618 118833 38457 86919 115332 63145 66432 100174 115350 122725 105797 62211 112515 81560 105001 59868 105456 106886 89866 76782 99276 67202 52852 124589 63111 94864 90595 92965 91749 oxoproline 153490 100190 118281 106127 627978 223008 140499 230701 108578 146507 149406 115345 154009 165850 121595 162909 136889 91308 134229 167464 134676 179445 223966 166761 135770 203855 118035 142143 137977 168178 211571 128424 134403 122727 132181 132215 108322 112411 187398 175152 124074 138068 132984 279461 119257 187022 117255 121860 127500 130888 216398 170368 214291 485787 219008 159766 173902 174054 147212 178689 138703 176519 148291 138106 503119 146014 162148 232543 242655 195531 262323 141579 182181 208306 163762 279153 194673 181488 149638 162866 191719 126738 156438 186545 199069 110845 132064 231527 145048 138354 149373 ornithine 266 4285 2819 2932 1143 4321 1179 2121 1510 402 1282 1441 1661 5218 432 1082 1662 982 1387 1714 1541 1388 2505 3025 3097 2725 2249 1780 1278 1835 2106 2328 2234 2011 1517 1897 2013 1200 3764 3015 2036 1681 2305 1449 2907 2683 2256 2906 4692 2535 3694 2630 4970 19359 3149 5126 4511 3680 4388 1245 2706 3100 3716 897 1764 4759 3459 4234 5414 2127 2742 2170 3667 1772 1414 2609 2701 2983 1778 2081 3110 2440 1845 3283 5307 3015 4404 4403 3239 10740 7501 oleic acid 708 849 639 651 1631 745 412 739 509 715 759 907 95 877 729 1072 738 932 727 919 699 287 633 524 728 666 709 640 626 737 640 662 666 818 542 795 747 788 688 666 721 729 659 658 737 732 935 804 779 741 795 853 822 328 609 1009 791 855 702 707 806 772 719 860 384 928 732 734 585 805 809 45 795 671 775 760 809 631 733 867 776 565 822 711 617 1028 698 683 917 710 675 octadecanol 682 1779 1201 1499 757 595 1162 838 2224 877 724 973 899 1100 636 995 633 948 631 739 842 652 407 479 521 589 586 702 683 620 522 698 577 670 555 928 744 653 495 832 812 710 587 750 758 625 709 682 783 576 728 1040 631 476 685 803 622 748 640 890 756 696 534 720 463 1058 636 638 595 589 750 866 671 827 826 674 543 602 710 310 681 418 736 636 443 798 455 567 608 569 483 N-acetylmannosamine 943 694 892 1067 717 838 572 440 518 907 644 866 944 533 653 694 502 442 642 557 600 634 603 718 621 466 744 730 1182 523 210 386 396 773 918 670 727 359 1008 126 780 571 753 484 892 450 607 535 787 510 575 775 865 512 635 725 484 591 575 625 534 391 584 559 703 381 594 552 660 528 471 523 680 556 900 408 610 1175 568 579 722 698 927 785 993 768 799 719 726 383 574 myristic acid 2309 3897 2784 3879 8599 2977 4074 3257 2733 3472 4211 3835 3208 3835 4151 5132 4666 3087 3940 4692 4157 4574 2965 4223 3960 3023 4117 3099 3325 4098 3572 3780 2246 4136 213 3200 256 4139 3182 3257 3619 3310 3428 3157 3854 3275 3794 4783 3942 3597 1693 2977 1703 1094 3287 4039 3625 4824 3210 3446 3931 3670 3593 3287 1546 3775 2958 1832 2349 3670 3853 4340 4144 3034 4732 3110 3279 1298 4320 3354 3637 2456 3661 2592 2242 2086 3361 3331 3690 3759 3309 myo-inositol 228766 155511 127964 199932 211587 121143 184165 153712 230463 138983 206381 150996 168374 148062 158340 147899 128580 138171 178953 127929 121770 202623 99740 179761 82863 105781 168509 193227 186052 187255 165251 139138 206695 89773 260174 142833 233646 118555 138733 200166 220058 251747 160742 218214 135180 162651 147826 101911 158051 181875 206542 143484 135604 33429 174541 171110 192951 153539 132891 138824 182190 95818 170782 176471 204750 111848 182609 134442 186618 198923 110508 125215 161173 146704 181105 121489 186096 294479 236708 183671 86952 103080 140026 153689 285700 120337 174868 183948 198965 258031 177053 mannose 35341 31476 52462 42605 36887 35693 35559 40815 67346 35738 35954 30198 23938 36206 32922 23258 30466 21878 47423 27876 47562 25827 67661 32367 37126 23457 25524 33343 31508 20293 44147 41296 58581 53719 43011 32007 23754 35158 53623 22840 35267 59673 24140 31589 26499 41922 44086 35287 29285 29843 32417 29680 40285 58881 36845 29761 32362 29687 61579 31861 44417 35859 26107 18416 32767 55705 8645 39316 35864 24130 28966 29493 32764 39462 31712 80769 30644 40240 13529 35491 77568 50887 33135 55804 47930 30957 35443 42209 35944 22436 13880 maleimide 2057 747 580 747 723 796 869 11601 1047 1082 766 892 973 772 728 1088 527 749 941 826 390 404 11019 1309 807 465 628 2796 258 587 3300 507 720 2894 524 2875 464 7155 486 2121 3954 1987 669 3087 5081 19642 2424 782 441 17126 360 1029 1630 8534 4626 2455 1161 722 1018 543 667 728 576 354 546 2595 391 4504 1636 478 1328 436 2945 15068 567 14714 827 1509 7443 1679 1634 616 678 1201 1156 581 1177 530 1503 677 667 lyxitol 61005 67080 4370 53316 47094 67868 33180 37029 31614 51808 54112 58414 60462 30158 42446 56651 34825 32561 32223 38393 28089 46998 31568 43518 42321 33558 55864 44670 67965 38875 51093 25139 51436 43365 56720 46089 50356 24244 79514 82455 36368 49777 66123 37816 57816 37262 38004 20508 53370 34045 33659 35283 50154 33796 44439 44607 32817 26693 34320 50317 36599 34657 38461 38734 63746 21220 25427 36997 53090 37885 33325 21154 38663 54811 65445 23543 39926 82948 32390 30336 53028 55844 66892 53562 50202 62776 37082 41163 67761 49867 59374 lysine 5178 12679 24482 7281 7635 16649 11779 1353 3993 2326 3600 3671 10602 11697 7982 2089 11304 3693 9354 7309 8138 6305 8827 21695 15956 11901 15306 11192 8458 10930 10955 12230 14071 9149 18136 6909 11523 4614 14857 9938 17960 2503 16514 9632 7979 7802 15362 10443 16349 6822 20414 17348 18697 16398 15777 19518 15064 12719 15152 6128 9664 20626 15814 12770 9105 9769 13311 14478 13667 13833 5663 9948 12779 8892 5930 7992 11783 17958 3652 12083 19654 11335 8117 9832 20640 627 22313 23957 20851 26364 21679 lignoceric acid 1587 5234 4222 4392 1520 1127 3026 2248 7211 2334 1347 2934 2134 2068 1399 1129 643 546 746 498 889 804 690 368 188 496 526 547 417 383 476 499 446 598 275 288 205 656 260 256 531 648 376 517 281 403 528 489 321 576 470 583 515 259 497 545 510 626 378 475 398 390 499 465 259 565 379 773 203 562 590 593 439 387 586 779 409 394 375 440 468 251 529 382 312 408 528 682 284 516 656 levoglucosan 1403 2762 360 413 594 324 457 511 576 1156 1701 448 518 1167 501 1867 299 495 146 1393 471 449 1514 1411 1094 494 493 806 772 1122 2128 552 2451 745 2690 1106 313 1151 619 1499 502 283 1183 1234 573 571 280 199 715 451 2497 214 919 313 1386 748 1131 244 1461 421 1172 296 179 427 1231 348 647 1121 370 1286 1746 1074 152 925 848 425 105 841 254 893 188 634 525 335 1027 699 1072 284 313 446 670 leucine 512 2398 3161 3170 748 5030 2752 1288 1215 648 913 2283 2850 5002 831 624 5674 1012 1911 2205 1618 1704 11462 6543 2636 6490 3052 1191 1995 3051 5110 3258 3199 1856 3229 5188 2469 2032 3200 2989 5559 2573 4281 3750 3213 9434 4667 3286 5339 3429 5144 5481 9664 69277 8478 5911 3948 6429 10393 2593 2424 1983 2959 2046 2505 5199 1328 8996 4907 2908 2262 2057 3316 1688 1889 9709 3033 1745 2156 2515 653 4101 3925 6577 8671 4812 6536 4358 4281 10371 8458 lauric acid 8927 14463 6766 15447 7224 14618 7477 9282 10770 9192 18818 12150 8296 10585 9377 9972 14897 13700 9963 10279 15599 14645 5615 12446 9798 10155 10208 9975 10003 11240 5119 12342 6458 5738 7452 9787 5437 12000 9016 4830 7205 2661 8899 6604 6806 7407 7824 11710 5532 7684 11256 16055 6899 1205 10620 8924 11846 12439 9047 7704 9366 13002 7256 11832 3729 10014 11780 10879 2158 12537 8670 11785 7096 7585 18012 11005 10876 8189 10841 9697 10316 9829 10280 1100 6315 12326 8778 9323 10747 12664 9177 lactic acid 80686 75316 109428 74819 82523 56085 62608 74876 84649 73948 52538 72157 95540 69250 48487 24256 77726 40675 16849 40551 44131 40949 67447 19483 64115 46627 64363 25497 88860 55903 24763 46622 81484 44618 30932 81722 55912 63942 68351 76242 8355 54081 32948 42894 28060 36113 22987 51993 57135 22522 56141 55181 76697 62728 71520 36003 62799 31496 85736 40729 86527 74501 41819 16143 123480 68676 53818 27937 5937 17852 38512 58576 68405 67524 64752 32361 50575 58430 49257 19580 22576 47497 30713 79735 60022 49636 62468 31486 79069 45182 47819 isothreonic acid 1272 21108 17330 24128 20329 24430 16397 14902 15551 24368 22324 30208 27898 15461 17373 24943 10360 15576 19340 18359 13983 20017 13573 21387 18584 17089 24890 19095 23310 18888 21818 12217 22539 14738 17771 19519 20539 8884 29278 35168 17211 25364 23631 15400 29246 13887 13838 11824 23978 15905 16093 15016 23511 15568 19869 16615 17748 15917 15160 15861 14594 12259 14912 18809 26482 9023 16341 17998 25155 17601 18819 16386 16432 22298 26117 10460 17312 33434 13885 14875 15451 18830 25178 23428 23345 22999 17478 19367 28649 18521 11276 isoribose 291 259 264 198 478 388 244 1042 496 467 411 531 539 249 468 251 334 162 354 373 386 407 362 468 406 528 229 348 719 470 585 337 591 494 326 535 241 359 711 643 416 368 603 452 692 500 394 540 737 498 464 391 269 281 479 444 550 367 508 389 382 559 463 326 236 472 331 490 376 511 537 426 380 614 528 417 397 581 389 413 392 392 527 359 308 347 393 472 425 385 387 isoleucine 496 1431 1557 1531 588 2414 1513 905 497 400 600 1174 1507 2283 650 511 3553 878 1069 1141 1155 1214 6003 3258 1704 3269 1662 749 1070 1638 1811 1489 1423 941 1909 2178 1086 1143 1442 1358 2576 1766 2381 1653 1827 4429 2015 2240 2713 2257 2465 2453 4760 21409 4802 3346 2284 3106 5021 1484 1065 1293 1621 1039 1133 3029 929 4719 2672 1508 1475 1009 1589 1093 1057 5671 2034 1068 917 1566 399 2264 2073 1445 3417 2242 4419 1866 2274 7560 5453 isocitric acid 1808 1714 2596 923 1797 2325 2287 2676 2703 1950 2187 1110 2066 1777 1839 929 2381 965 1793 1951 1930 3107 4697 2613 2481 3128 2377 1879 1137 1304 2431 1210 994 1010 955 785 2379 1873 2199 1588 2872 1759 374 1633 1616 2507 2588 1747 1621 3368 2498 1742 2528 5688 2565 2139 1428 1646 1291 2568 1168 1530 1364 1887 596 1600 1548 2977 3229 1673 1821 1540 2692 3403 1185 2712 2025 2147 1578 1285 1380 1192 2132 2476 2851 1857 2031 2415 1636 1050 2202 isobutene glycol NIST 1658 1725 1346 1846 1013 1950 1915 1425 1172 1680 1526 2108 1545 1930 1615 1510 1349 1611 1667 1868 1931 1555 1076 1459 1563 1430 1554 1718 1666 1620 1651 1637 1471 1699 1216 1544 1654 1905 986 1325 1647 1365 1463 1395 1885 1541 1367 1581 1503 1157 1472 1413 1405 407 1351 1279 1522 1497 1161 1712 1505 1382 1287 1594 807 1677 1406 1651 1478 1627 1240 1560 1417 1201 1905 1284 1360 1119 1408 1651 1001 861 1583 1344 1091 1505 1620 1261 1665 1302 1585 hydroxylamine 488582 520565 444318 426410 268073 455420 524408 421121 643213 538604 554479 546437 572044 646197 603242 574433 530436 745288 548424 632148 652735 566455 379239 470512 538670 525901 618281 639814 470617 516100 514601 501890 479859 774071 464507 553862 563677 681752 340783 450768 515519 483011 523059 491320 628787 580004 549425 595255 499399 559933 582308 657042 534358 164217 619848 644493 684674 731815 513552 767653 654252 769064 648703 654389 579694 701579 692045 595361 560225 644137 660593 712555 584348 647336 610253 543756 552166 457678 662871 663585 615063 574369 611571 523003 387839 602989 642505 530272 509840 640662 602233 hydroxycarbamate NIST 14168 14832 8885 15646 15561 18889 15895 14609 12253 16415 12669 18118 14155 16740 16921 16376 14133 14491 14950 17971 22844 14748 15882 16509 14439 15485 16350 18710 13473 15561 18883 11887 20685 18576 16189 19408 22899 17819 15395 27236 18716 18423 17913 15443 16786 16761 17821 16527 18599 936 17306 16960 18318 10475 24675 17500 15665 16217 11619 16275 16044 16281 14351 16826 18158 19553 21113 20301 15741 15108 12239 14983 14512 19081 12525 18688 12844 21198 13553 17200 17505 13466 19085 23361 18784 24414 17013 16869 15501 13578 14747 hexuronic acid 1792 1098 1366 1040 1073 2371 1117 2085 1110 1481 891 1451 1360 815 1170 1693 786 677 1252 933 854 1048 1721 1534 859 744 1408 1024 1216 1110 863 1968 973 780 1462 1057 992 629 1980 1364 942 1227 2286 1062 1301 1046 972 626 532 946 1907 1453 1256 9490 1589 873 1180 835 1218 2216 1028 993 839 901 1274 635 1159 673 1282 705 1073 879 1083 1471 1055 995 1283 1583 705 784 1080 1387 1693 1383 1480 2113 842 998 476 747 1118 hexitol 8501 11925 5528 6313 14695 1847 691 5497 9514 8766 7966 15932 19421 2157 1067 4953 13763 2294 9944 3128 2147 18812 823 13496 3585 9000 12916 2217 26286 12765 6478 828 527 10003 18253 5814 13750 3782 3033 677 3913 10353 4276 4459 1611 2335 8166 4568 12187 11900 25205 2047 3020 4034 10644 14138 4814 1909 2856 5931 14107 7802 7209 1862 9671 10344 15963 1538 7186 1188 2330 10346 14944 10706 2015 939 4006 9751 3342 16897 10449 1996 13703 2438 12768 13489 2135 3486 10380 7526 34468 hexadecane 16235 20979 10501 16098 6045 22905 14001 9534 24102 12918 19108 17259 12781 17387 18664 12128 13418 15637 14950 22806 16149 16740 8144 13345 19471 14770 15041 15092 15580 19994 14027 17268 14501 7298 14286 13812 9982 7592 11195 7365 18400 12950 15182 19575 20721 12149 20238 18467 14098 17854 10687 20543 9275 6730 12074 15866 13566 10938 10091 9954 3223 14008 12346 14017 4014 17505 21127 12100 13308 12260 13474 21699 13331 3065 23207 19166 12507 10323 12619 11911 19824 10509 18595 8959 8801 23458 9230 11472 14574 12962 16202 heptadecanoic acid 2516 6693 2570 4445 12932 5046 6236 5538 5895 6422 7872 6825 5755 7279 5748 10327 5311 4385 6494 7830 5876 6347 6534 3070 5089 5846 6475 3215 5561 5165 7001 6489 5080 7494 5673 6275 6971 4931 4780 4901 4494 5852 5984 5358 5037 4948 7664 6629 5930 6235 6134 5966 5725 1132 5248 7259 3684 6374 3859 3783 5914 4596 4567 7039 2570 7050 4854 5044 3947 5637 6488 8020 6769 5311 6282 8944 4614 4728 6289 6942 6089 3907 5802 4573 3272 6770 4675 5363 5742 5088 5411 glycolic acid 3301 2568 1282 2532 3486 2311 2790 721 1976 2679 2453 3107 1578 2185 2504 2996 2063 3329 2679 2709 2519 1851 1114 2546 2395 2456 2048 2685 1904 2546 1824 1634 2320 2650 1996 1973 2645 2862 2792 2545 1776 2256 2371 1126 2139 2525 1475 1799 2356 2674 2495 1846 2076 664 2363 2200 1919 2169 2480 2678 1995 2491 2241 2090 3759 1804 2508 2960 2153 1485 2233 2133 2093 2435 2526 2128 2520 1932 1945 2699 2478 1394 1762 1802 1368 1719 1882 2862 1750 1878 1923 glycine 2076 2470 2334 1137 2674 1660 2652 5566 1699 245 1481 3355 1602 1554 703 1566 1572 950 1338 1450 792 540 1682 2084 849 1989 1059 649 1418 1649 656 836 1033 1878 1034 1093 1243 468 1376 1824 1574 617 3361 1160 2686 1672 2240 2007 1655 1723 2534 3490 3724 9921 727 2148 1157 2106 941 936 1837 1862 1093 1397 1866 1640 1227 1780 1795 1705 739 1009 1222 1750 1724 837 1817 200 1388 611 1205 1002 1663 1035 2013 1806 2054 483 2168 2416 2438 glycerol-alpha-phosphate 609 229 333 295 167 377 346 360 183 290 456 137 281 789 160 571 492 309 433 354 521 270 588 664 212 415 444 536 676 685 827 341 451 641 319 299 513 121 752 533 979 618 512 570 355 689 913 447 95 779 347 174 513 614 778 763 295 532 505 610 531 273 412 495 437 455 410 707 614 476 306 495 170 725 295 531 341 459 544 355 389 334 519 717 383 457 478 333 352 412 502 glycerol-3-galactoside 1399 1465 451 924 923 1049 931 1060 832 1400 757 962 1360 814 864 1557 767 638 733 782 595 849 1064 780 525 724 797 698 1019 903 1206 708 1175 729 796 846 1183 857 1597 1082 922 989 573 953 1121 687 484 541 1113 912 1268 844 991 393 827 874 663 743 621 902 736 566 756 758 908 666 762 880 1170 678 1044 672 700 906 945 521 916 1304 661 750 933 694 1256 1343 1055 1112 809 971 1124 688 812 glycerol 99489 120059 70164 78818 63403 84711 66226 82104 58417 65677 55257 82791 48588 68504 63379 68143 70511 106285 67316 66680 75955 55959 43879 76553 58751 71792 69621 61108 70012 71584 48096 66233 36071 69894 75932 85651 51387 134542 71197 61271 59457 80609 85696 96999 46645 106309 42267 74257 102812 136269 49117 50643 84587 14426 53375 53414 49870 70834 59437 54059 67829 53757 73518 60764 36823 48761 53561 52425 61951 64699 49642 53882 59135 49017 52556 39127 56563 45343 44128 47871 46921 36780 68410 49812 52037 54710 54731 71514 66625 52391 55921 glyceric acid 38604 14627 13809 14343 47844 20565 10558 16391 12449 13605 24267 16192 13493 15790 18573 63325 9488 39916 40052 52045 17677 12220 8029 14904 11198 43612 12680 14468 15368 46455 21435 9256 45316 25670 14289 20678 11465 8012 41883 24194 7997 39426 20953 53962 15253 13542 10000 11477 10235 18972 13029 12044 16212 14073 15631 12110 11731 7870 10043 58965 9751 11065 10322 25819 83278 21726 21612 18531 16631 11753 57718 9949 11112 19462 47173 15873 60267 39779 8822 19773 30747 7448 19306 21929 25314 17037 17020 57895 34696 13662 11557 glutamine 8929 25649 35057 32501 8246 46466 17955 8668 11110 11400 10641 13860 24829 27166 14171 13433 19874 14486 21213 18821 19602 33431 30297 54624 43574 68810 32276 33141 14369 20179 31668 32512 37608 18854 37770 33771 26812 16558 39887 47165 34709 26146 35035 18907 35202 32626 30310 34489 30674 29490 43129 40604 48499 127808 63461 59063 55708 55788 46755 23672 28113 52508 51308 41149 6508 29783 29593 62088 30563 50163 23675 31977 41460 41178 13966 31388 31840 32413 23407 20479 40936 26488 18799 54809 68949 42974 73601 61862 55832 90102 119092 glucose 461890 318849 497507 399786 347237 350964 362222 428563 321907 446567 378246 353825 394908 312704 405998 367820 382788 214085 379550 267258 452895 296744 464807 334417 429359 324572 369797 366580 420225 359135 327866 593719 515556 282022 381653 443070 367357 246383 442794 371589 327484 338962 377197 316529 405884 316179 359712 314722 301073 314752 355212 354910 384921 325266 332567 307852 417157 352294 569436 338497 374286 328159 329831 267433 341376 380551 318078 394469 405344 341178 288197 301140 314332 343974 344413 400914 332223 456842 256608 375800 362528 752473 373855 472850 502790 326534 453473 344737 378791 288449 296166 gluconic acid 162 714 1181 684 619 664 608 669 468 773 617 955 606 514 708 591 419 468 465 547 527 716 697 484 513 600 605 675 509 489 830 683 839 590 852 435 669 403 899 1516 658 622 774 520 275 377 668 459 561 554 542 405 833 959 476 641 389 323 505 610 479 471 579 510 713 378 660 314 690 481 445 409 567 632 778 405 464 989 409 490 653 1146 700 809 438 733 570 638 1039 498 443 fucose 1076 452 476 419 683 599 533 535 442 535 416 511 484 553 445 327 430 424 468 389 427 267 332 487 449 304 343 476 572 485 746 293 492 484 634 495 506 426 638 599 393 396 532 340 540 505 371 481 504 535 450 342 548 611 649 439 387 588 325 513 448 265 379 355 840 328 413 402 506 506 286 348 353 574 488 369 380 778 359 316 436 276 466 532 851 326 400 403 569 469 632 ethanolamine 30712 30747 17573 33769 44986 28223 28745 7840 18084 27392 20292 29430 34697 27380 19772 17390 16029 15923 20559 17781 19760 11032 12497 14434 25648 12271 23701 20772 20104 18807 22238 15858 25705 31086 17554 28287 26347 14932 16641 20682 21985 31547 36273 16796 27299 13627 14487 15330 28911 18170 13137 22298 23245 13716 17597 17330 17974 17567 24022 21728 18792 22497 25010 19420 21446 15184 15134 16282 15807 21176 17009 24037 17756 18505 16351 13569 11816 37948 11525 31486 19148 31426 26667 15848 35909 22859 30707 28451 26452 24469 18805 erythritol 42161 33322 69747 39887 30887 45312 29287 23329 27910 40750 32056 41527 41203 25485 35982 35530 24129 18520 28818 23623 25403 22538 38815 44678 32619 28633 29479 28293 39653 23058 28734 20153 39408 31110 32657 29849 26040 23845 40566 38706 32180 42632 30295 19833 36447 25964 34989 22217 25136 25369 23670 22592 32405 28977 29023 26439 21587 28363 31047 19674 23018 20613 162897 105484 35145 20779 24706 27246 33999 23483 21736 21658 29863 31180 23295 28208 20831 36511 213401 24354 28427 55256 31273 34404 31655 29753 27163 28128 34573 23786 28309 dodecanol 845 705 749 1069 591 985 1097 1163 1096 1177 1193 1131 1077 948 1224 1195 1041 957 1326 1388 1320 1242 974 1064 922 677 1465 1249 1448 963 1273 920 893 1428 925 818 1045 1202 873 832 942 957 1026 856 1096 1095 1318 1237 1339 1093 848 785 779 353 966 1085 928 1059 713 960 1027 526 1175 1163 757 1019 1056 876 965 603 1085 368 735 945 1274 802 1164 875 667 1154 995 864 793 908 414 1015 968 843 886 1171 933 deoxypentitol 1580 1606 1159 1511 1476 1764 1251 1057 1010 271 1533 1653 270 735 1288 1399 770 815 1170 1335 880 1370 887 1223 1347 1167 1694 1128 1436 1293 1266 821 1556 1121 572 1450 1291 693 423 962 1221 2004 1762 1116 1834 1198 808 670 842 1160 1075 964 1276 1345 1353 1338 905 892 1003 1104 936 1055 1099 1152 1660 763 807 1079 292 1303 1115 856 1076 1491 2127 716 1189 2074 902 842 1019 1578 1774 1256 1224 1446 1343 1297 1945 1278 1358 creatinine 6422 239 129 199 169 252 190 215 329 3677 6188 340 194 246 5639 268 304 403 314 365 260 272 148 216 4247 188 4837 7470 158 171 182 162 237 336 227 5202 6151 262 215 217 279 309 350 319 206 337 256 315 196 302 1485 1428 1571 1632 1612 991 1090 1829 381 1249 1318 637 846 873 445 823 1075 887 1412 959 911 794 388 1053 303 220 903 1441 685 706 877 602 1303 684 1546 1213 1496 1337 919 935 1065 conduritol-beta-epoxide 672 200 282 235 412 100 158 1440 363 1483 671 955 516 57 163 140 87 140 142 79 242 284 127 1409 216 325 158 225 527 107 458 129 371 51 2020 406 234 227 436 154 111 386 151 74 762 362 214 51 85 229 1242 107 951 76 395 132 161 71 298 156 155 110 111 332 382 220 429 117 476 171 108 98 332 134 333 223 198 533 76 108 107 352 219 131 1125 232 211 101 132 343 214 citric acid 105600 115572 142856 110499 119675 154848 149898 204039 141346 130773 134762 73671 126326 105029 115331 52011 136365 51436 138846 119354 112546 165087 255957 157315 146412 179219 134910 118111 64328 77903 153060 68873 79378 59301 109412 54130 157293 121635 150398 140147 171391 107722 106734 86434 80696 159644 144523 105397 90501 177169 153875 115577 136582 318063 148604 125215 77311 110308 84504 130923 121054 102608 81023 114958 88615 131014 101816 179594 180442 98325 103413 89858 173831 189727 71434 185252 124625 109696 94357 81402 106327 50587 114236 133256 156814 108476 103234 142132 83183 89391 122282 citramalic acid 572 2024 1532 1561 663 347 1313 139 2195 157 1193 1172 200 153 114 384 285 868 805 1649 136 77 163 107 148 483 173 165 195 282 1685 229 828 300 107 116 162 122 1695 888 104 1690 351 481 118 634 248 107 153 243 103 55 133 222 82 102 315 131 130 1957 128 79 50 362 798 2249 99 479 129 164 331 170 147 133 876 1003 367 84 168 74 716 101 366 269 1207 437 280 305 1757 175 294 caprylic acid 4517 4923 3763 5471 2726 4823 3630 2532 3833 3781 3739 4914 3421 3898 3723 3537 3333 6365 3359 3838 5133 3727 2462 3969 3387 2161 3286 3806 3963 3678 2963 3939 2884 4861 3721 3916 1679 6547 2577 2667 3051 3310 3100 5223 3245 3267 2833 3803 3520 4265 3683 3696 2151 973 3841 3189 3168 3702 3637 4012 3808 3661 4030 4130 2104 3201 4476 4453 3944 4571 4401 4060 3518 3718 3926 2940 4306 3482 3449 4165 3049 2374 3137 3104 2376 3583 3613 3584 3501 2625 3626 capric acid 1012 1477 985 1256 695 1489 1017 906 980 1167 692 846 884 1017 1142 1172 1213 1522 1180 743 1224 809 775 1022 856 1074 1012 1019 802 1129 640 576 739 461 537 830 602 980 684 658 958 732 851 734 679 784 760 1108 911 812 838 1221 683 266 1012 840 929 910 957 166 1086 1133 933 1062 239 594 551 567 1126 1248 993 1425 1059 841 1286 826 991 690 478 1033 1051 869 820 565 44 1305 675 1097 1239 1045 773 butyrolactam NIST 1581 2102 1689 2647 548 1485 1943 1633 2700 2010 2129 2323 1260 1857 2823 1196 2716 1204 2088 1472 2854 1542 588 872 1934 1217 2028 1705 2138 2408 2074 1712 1924 1986 1120 1711 1854 2161 2069 1633 1732 1847 1900 1990 3003 1146 1602 1767 1392 1906 1648 1600 2299 930 1999 1212 2824 2730 1811 2470 1580 2274 2070 1580 454 2070 4101 777 1472 2282 2136 697 1609 2118 2119 1113 1329 1389 1483 2014 1191 2493 1895 996 997 1524 2470 2223 2614 1422 1999 beta-alanine 11094 15026 12687 11931 7057 11730 14097 5727 10625 11618 9100 12529 13005 16280 10145 11875 10123 13188 11723 13543 14194 11200 6668 9056 11196 10809 9829 11154 7773 9096 9629 7321 9143 12092 8735 9465 10536 11478 6899 8725 10861 10108 9797 9755 10730 9468 10403 9003 8851 9186 9249 9142 8288 3307 10747 10984 10768 10017 10236 12318 10369 9095 10132 11380 6758 11833 10622 9152 9888 12020 10718 10374 10394 7964 9580 2810 9826 8556 10677 9646 6428 9498 11099 10204 7229 10057 12781 8953 9042 11621 7785 benzoic acid 27420 31375 24333 28472 18491 28954 32334 22781 26419 28406 26110 31583 25286 27131 27392 23967 24021 31357 26556 27593 27618 27049 18544 28357 26145 23321 28223 28372 20695 25397 23459 24011 22427 31748 24602 22579 25254 29180 20492 22416 25061 23969 23788 24659 28335 25266 24529 27135 26343 23623 26400 27691 22688 8476 27791 29966 26135 28025 25372 26806 27078 27407 26188 29073 18718 25999 29691 25587 25325 29201 23693 26992 27692 22431 29028 22574 23759 20057 24647 28184 22269 20845 27879 21791 17805 26867 25512 21558 26167 24750 23545 aspartic acid 246 326 192 285 149 234 309 215 284 272 276 277 267 268 331 233 297 261 218 268 317 295 226 451 254 611 300 265 189 231 278 210 246 316 228 291 237 321 233 257 292 221 197 170 298 159 235 185 177 164 227 215 946 697 285 276 299 375 283 246 292 234 170 258 186 255 323 262 157 283 291 237 221 194 324 286 347 214 283 277 251 237 286 206 480 264 488 228 358 1560 1147 arachidic acid 6311 4747 4422 6193 5211 5088 5624 7282 5073 5189 5527 5863 4053 4929 5741 4572 5279 4775 5017 6175 5127 5792 4578 4816 5219 4418 4790 4379 4848 5579 5433 4895 4176 2527 5122 5292 4851 5661 4215 4680 5501 5467 3937 5438 4749 3198 5233 6276 5868 4605 3307 4808 4141 1518 3566 2974 3586 3537 3378 4428 4409 4466 1223 5171 2093 5216 4695 3499 3831 6075 3562 4946 4582 4034 4421 3888 4799 3558 4801 4011 3477 3301 5539 3296 2743 4628 2967 2870 4261 3279 4322 alanine 28499 20480 43650 23292 16710 39944 28699 57424 20869 38666 18951 25698 27790 26399 25375 16849 49540 14719 25050 34568 26607 20718 90745 37239 26084 38789 33138 26435 51097 28847 44092 32736 38114 20828 36623 32961 25373 22949 34313 38919 47806 24026 41879 32223 32295 41709 44017 31723 35973 25553 29407 25666 40065 179280 32027 29791 40290 27699 48063 21559 26141 18415 17134 22685 18429 24618 25958 56831 44681 28727 21352 27054 29703 24219 23479 39186 21331 21733 26034 25027 9726 20295 24618 31914 38488 29013 52692 17867 32273 33337 37476 4-hydroxybutyric acid 12657 12834 10325 13671 8553 14355 13987 12751 13435 15137 13836 15191 12861 14647 17739 15956 15849 21218 16655 20756 15794 11464 8766 11051 10517 12050 12903 15471 10421 12643 13934 12857 13607 16440 11844 13846 16385 19189 11165 14430 18097 16403 16389 17173 19181 18053 17936 12985 16766 16315 3870 8338 7199 2477 9628 8978 8577 2712 7681 9630 9475 7620 8857 10861 7424 11247 8948 9820 9175 9685 9247 10748 7750 9112 12106 10140 10190 9678 11512 13281 10784 9298 9801 9140 6064 11108 11517 7507 8960 10087 9819 3-hydroxypropionic acid 3534 2130 1852 1833 3166 1853 1885 2854 2003 2651 1865 2422 1314 2032 2566 1800 1774 2382 2134 1728 3085 2127 1604 2208 1588 1967 2965 2241 1971 2190 1735 2044 1968 2720 2331 2936 1925 2306 2197 2428 1450 2014 1901 1829 1823 1866 1167 1989 2174 2356 1957 1605 2238 1362 2663 1926 2146 1943 1754 2573 1811 2165 2363 2095 2978 1880 3374 2347 2179 2619 2055 2118 1961 1419 1938 1930 1895 3476 1714 2363 1872 1578 1796 2350 1909 1518 2461 2090 1792 1644 1450 3-hydroxybutyric acid 3067 3374 2119 4097 7085 1872 3058 1524 27306 3165 9106 9082 2327 11690 11720 3493 3670 3070 3918 2511 2766 1622 3075 3172 2849 2373 4255 7201 2342 3142 1202 2741 5525 573 2463 1898 983 1653 4493 943 3294 2107 2507 1700 1917 939 2921 12424 2115 5001 2502 2400 1947 5161 2171 1434 3733 14726 3044 966 2878 6361 3942 1124 2925 11396 3231 3565 3215 1672 6331 2137 4163 2910 2727 11839 1832 2117 2310 12861 75212 3752 3839 2675 1906 2887 580 2541 2345 580 3000 3-aminoisobutyric acid 748 1668 1307 1369 222 931 709 350 697 869 841 939 366 1184 464 466 515 1129 923 678 1092 830 543 780 871 781 769 877 681 686 823 280 710 891 288 763 769 714 458 679 641 651 619 616 889 768 198 456 488 560 309 670 621 95 640 352 721 437 747 703 638 662 747 759 504 919 496 445 676 857 674 869 730 491 729 528 770 602 770 768 122 387 897 676 535 776 646 696 756 793 712 2-hydroxyvaleric acid 6522 5610 5340 5077 5517 9609 7263 4023 63951 6910 7450 6026 15648 4121 4380 4845 6627 5492 5563 4931 4260 5585 5509 5066 4148 7217 6682 4920 6858 5459 6242 8978 6085 7344 4339 3959 4403 4962 14472 4523 6142 5827 4972 5694 6633 6746 4798 4189 7227 6063 5722 4959 3727 9451 6347 4198 5174 3309 4497 5626 6952 5473 4534 4533 5559 11357 5226 4892 8722 4010 5148 3522 4362 4451 5376 8959 4065 6225 2901 4698 4518 6658 4668 5133 4126 3933 5207 5393 4953 4508 5050 2-hydroxybutanoic acid 18351 11546 35088 21549 48339 35513 33157 29264 56380 10899 26783 14524 15025 15872 21693 7238 61398 24221 44542 16154 20974 19135 41172 20075 21180 15577 25534 22194 57891 33534 17561 28728 36414 27344 26635 17812 18918 29341 47758 39559 35750 42654 24351 20750 16066 30464 26826 54581 42958 58494 12645 29565 29079 57791 37164 26538 18746 35958 55775 30848 29970 77834 24054 19848 27201 43346 31893 36452 41396 15700 29325 20835 25510 35162 27780 51242 16110 19853 9216 26474 42915 34722 42404 38160 35582 37897 27057 29701 34469 22268 37750 2-deoxytetronic acid 497 396 301 365 364 292 416 704 635 390 417 383 599 445 376 318 479 158 145 273 277 380 422 533 271 305 475 451 152 296 378 249 326 548 635 393 262 280 296 290 235 399 495 226 597 324 214 218 311 389 651 336 271 2171 596 283 238 237 276 295 429 316 335 329 259 377 507 506 365 428 322 255 369 285 181 333 309 360 332 305 384 381 300 462 318 364 435 298 333 462 275 2-deoxypentitol NIST 724 739 448 674 570 796 612 579 505 734 646 796 762 1029 678 799 584 546 516 568 600 570 519 561 711 650 770 714 575 548 648 534 840 716 403 627 618 403 549 773 620 834 722 524 883 599 512 499 570 476 590 613 687 808 677 599 528 543 530 503 432 449 507 431 637 446 442 739 631 570 561 532 706 598 743 370 574 980 392 556 491 889 618 640 680 625 505 446 681 505 876 2-deoxyerythritol 1262 1610 664 957 780 2648 668 1140 1405 3300 753 1213 982 706 1005 1359 3864 249900 571 483 839 472 412 2682 324 1542 1209 858 1032 2350 856 388 1099 309 1628 1066 723 461 461 459 661 383 771 1294 798 1412 275 366 947 656 3785 816 854 724 1776 330 635 607 558 508 531 522 871 655 1300 703 746 1092 1406 874 279 502 1136 439 1003 1006 430 796 1112 232 375 625 757 593 1853 703 369 561 558 1419 11923 2-aminobutyric acid 2416 3925 4081 3648 2696 6587 4164 3452 3965 3441 4044 3324 2740 4325 3620 2568 5407 5257 4801 3797 4399 3763 6989 6425 3770 5250 4294 3591 4647 5232 4180 5666 4146 3217 3867 4204 5072 4508 4951 4790 4406 4870 5001 3821 4676 5617 3834 7306 6841 4834 4226 4947 6518 18507 6049 5267 4363 4704 6558 4113 4137 6167 3470 3798 1724 4890 4118 8176 6265 4203 5237 3236 5023 3487 5246 11617 4024 2819 3168 4386 2089 4517 5323 5145 6463 5056 5132 4308 5862 6950 8919 1-monoheptadecanoyl glyceride NIST 149 155 132 219 333 204 275 194 223 170 200 216 137 267 283 205 102 189 225 258 250 242 908 144 182 143 272 271 163 207 206 252 727 232 165 203 244 310 91 179 228 231 190 175 269 374 205 309 150 181 275 213 255 128 213 185 150 262 130 236 200 144 114 197 395 226 125 202 223 174 138 231 197 206 206 1075 195 336 183 204 175 148 194 475 140 239 196 173 183 167 197 1-methylgalactose NIST 6327 4334 18575 8655 7456 11285 6151 6726 16662 9190 17661 9019 4684 2090 4078 3891 10959 1444 3814 5490 3524 3785 3529 10038 2162 3093 2655 2786 6421 4853 2714 2903 2354 2561 9494 4651 3103 5837 3001 3815 2114 3688 2818 1572 5716 19618 2950 1980 12349 1964 10038 41594 3751 4650 7670 2482 2510 2308 2645 2122 2415 5323 2015 2611 4706 4585 4359 746 8722 3951 2000 553 3782 2652 2995 3332 1052 3775 2197 2434 4093 3565 3564 3256 8426 3177 2347 2253 3484 5637 21811 240058 1256 2558 1825 2114 1154 1238 1868 1492 2947 1523 1283 1765 1397 1728 1406 1125 1028 1079 971 1123 1119 1087 810 794 893 761 1056 1014 854 899 958 847 956 1198 910 939 1155 1305 757 288 890 919 1010 1234 1228 1005 1305 1106 1180 884 809 895 764 341 1027 1112 974 1021 966 1268 1070 921 844 1092 521 940 974 845 956 912 637 1046 893 875 1205 1133 1024 927 979 930 877 726 1124 1007 665 1040 1053 799 896 971 841 239377 1090 1258 1016 1251 655 1054 1322 1009 1182 1138 1048 1190 1106 1109 1249 1020 917 1159 1109 1251 1294 1118 801 907 1105 1040 940 1222 860 1003 996 875 1027 1129 945 964 1044 1234 767 827 1201 1047 1126 1049 1057 1057 998 1022 1162 986 1132 1018 947 302 1108 1167 1018 1156 981 1259 1024 962 1020 1218 729 1291 961 964 985 1142 922 990 876 923 943 941 1123 914 1119 1128 878 587 861 923 722 1115 1114 932 968 887 966 239372 1877 2706 325 2886 514 2753 2768 1308 740 2748 2585 3094 2784 3204 2889 2699 1033 2437 2777 1514 3138 1734 1506 2640 2584 1279 1750 2109 2086 1897 2187 2309 2172 1409 2370 2613 2685 2692 2250 2009 1122 2865 2833 719 3464 2387 2426 1970 2610 2209 836 2333 2048 1032 1449 1349 642 2462 2542 3237 1845 1784 1689 2076 1483 1537 2472 2329 1208 702 2406 2190 825 1607 2251 1715 2338 2808 1429 1601 2435 2103 2804 1365 1569 1121 1547 1975 2469 1251 2578 239368 1569 2144 1629 984 969 1537 1221 1174 1836 1952 1310 1916 1615 2087 2074 1651 1777 1994 1956 2199 2140 1729 1059 1969 1710 1606 1794 1724 1358 1691 1593 1523 1399 1752 1386 1491 1735 1846 1088 1208 1541 1610 1544 1373 1762 1567 1460 1607 1502 1355 1446 1387 1373 576 1529 1618 1521 1719 1453 2006 1487 1540 1391 1491 951 1875 1662 1522 1611 1481 1594 1678 1310 1367 1451 1460 1609 1384 1290 1621 1207 1246 1619 1338 1069 1570 1939 1247 1380 1367 1519 239325 1632 1603 1195 1572 830 1466 1544 1277 1368 1347 1170 1375 1110 1360 1217 957 974 1211 1134 1327 1555 1272 824 1207 1129 843 961 1180 879 989 1137 954 897 1325 961 950 1147 1281 703 921 1045 1188 1017 732 1181 1234 1092 825 979 786 903 891 766 375 1072 956 975 1272 1043 1290 1035 1023 942 1030 629 1285 966 1014 1229 1147 1165 1154 818 892 1201 1043 1038 932 1049 1065 980 915 1076 723 739 1146 1416 907 817 1074 1101 239316 1435 2327 1509 2222 1213 2176 2179 1562 1765 587 1422 1890 1340 1508 1587 1249 1591 2112 1743 1843 2070 1551 1123 767 1305 1497 1576 1454 1168 1100 1624 1429 1133 1723 1431 1399 1354 1667 911 1516 1821 1617 2017 1301 1797 1579 1526 1594 1172 1495 1623 1495 1534 644 2040 1607 647 1906 1510 1667 1293 1622 1466 1605 1110 1963 1662 1468 1571 1770 771 1590 1629 1516 1562 1520 1285 1140 1742 1528 1295 1336 1781 1445 982 1671 1892 1363 693 1242 1476 239314 2279 1531 1852 1626 1371 2468 2405 2303 2442 2423 2192 1885 1493 712 2531 2265 2135 2169 2311 2185 2545 2337 1657 1843 2070 1855 2209 2326 1879 1692 824 1927 1790 2380 1885 1515 1871 2349 1423 1629 2030 1986 2016 2185 925 2000 1909 1381 1527 1733 1551 1719 1739 692 1426 1962 2021 1862 1869 2211 1953 1897 1611 1939 1074 1905 1925 1554 1761 1950 1810 1947 726 1568 1868 1673 1473 1545 1748 1833 413 1208 1823 1804 1242 1622 2023 1563 1299 1786 1569 239311 1735 2444 2160 2512 1494 2270 1936 1851 2194 2444 2352 2161 2068 2488 2611 2429 2329 2298 2471 2825 2807 2271 1801 2208 2147 2054 2231 2346 2123 2212 2473 2128 2116 2676 2037 2287 2305 3038 1605 1924 2325 2348 2190 2227 2308 2597 2076 2324 2259 2061 2098 2372 2038 884 2358 1858 2394 2680 2221 2741 2340 2066 2140 2477 1202 2541 2192 2093 2178 2375 2195 2812 2152 2120 2392 2046 2134 1829 2250 2225 1878 1551 2392 2096 1521 2474 2629 1791 1992 2139 2124 239310 2177 2298 1882 2544 1135 2136 2273 1845 2187 2010 2027 2307 1901 1580 2091 1943 1233 2236 2280 2365 2290 1948 1500 1675 1820 806 1865 2047 1739 1916 2139 1569 2061 1563 1582 1821 2156 2266 1285 1630 1471 1442 1833 1926 767 2197 1695 1614 1823 1716 1477 1628 1645 740 2038 1858 1695 1084 1709 1528 1860 1753 1600 828 914 2326 1878 1893 1427 1684 1137 1313 1559 1509 1773 709 1194 1573 1815 2096 1389 1117 1915 1517 1088 1480 2167 1604 1701 1584 1752 239300 7734 8461 1747 8269 1889 8345 7650 3126 7722 3677 3233 3711 3150 3260 4000 3956 3480 4454 3413 4523 3787 3132 2381 3057 2976 3011 3203 3323 6653 7031 7349 7173 6816 7449 6229 4901 7667 6968 4806 5134 6812 7059 7147 3863 8335 7032 6981 3480 7042 6211 6556 6548 6241 2367 7215 6945 6921 7852 6499 9034 6907 1209 6441 7490 3749 7937 7366 6445 6758 7647 6497 7339 1237 5887 8068 6199 6765 5634 6817 7465 5629 5498 7696 5869 4687 6392 2648 4207 5839 6905 4983 237709 1144 3845 2645 3236 1891 3002 3636 3076 3514 3037 2264 3189 2898 3686 3482 2961 3250 4281 3573 3453 3821 3053 2256 2943 3462 2943 3384 3398 2837 3061 3449 3073 2365 4188 2743 2433 3445 2182 1833 2545 2794 3350 2582 3231 3365 2947 3027 3245 3012 1220 2640 3085 2704 1053 2966 3414 3044 3263 2741 3145 3101 2874 2679 2902 1971 3663 2948 4071 2622 3040 2833 2974 2495 2604 2798 2412 3109 2379 2671 2821 2369 2468 3055 2442 1888 2827 2965 2222 2564 3075 2819 237267 15633 18516 12703 16175 9624 16762 16760 15418 15061 16705 15586 16686 13514 15842 14057 13638 13620 16187 16831 17629 19578 16175 10823 10488 16286 13494 14749 16821 14430 13260 16281 13408 14670 17896 11483 12685 16222 16196 9547 7188 14875 14185 14606 14485 15862 14470 13466 15852 13267 11497 10174 4332 13769 4294 15257 15893 13490 16858 14240 16045 15157 14357 13385 15121 8934 17278 15207 15500 15722 13293 12548 14801 12757 10900 17344 10285 10124 11174 12630 7667 14266 10269 17064 13217 9940 14868 16097 10256 13870 13947 12141 236871 2239 2218 1683 1986 1208 2166 2522 2026 2145 2466 2150 2184 1964 2331 2326 2174 2069 2553 2223 2635 710 1556 975 1335 1434 1345 825 1612 1119 1241 1193 1100 906 1547 1028 923 1297 732 921 929 1323 1393 1227 1285 1608 1508 1185 1473 1343 1150 1127 943 421 472 990 1201 998 1417 1338 1289 1068 980 1177 1009 943 1649 1551 1364 1240 1375 1150 1424 1297 829 1215 1238 677 1176 1226 1493 1042 999 1122 1031 787 1259 1464 994 1116 1149 1100 236822 6349 3737 2229 5819 4510 6913 8178 11194 6584 11052 6929 5060 6522 4259 9003 6165 6196 5020 7610 7490 7134 6096 7869 5315 5119 5380 6671 7891 6393 4242 6869 5971 3462 8286 2817 3137 5369 8188 2487 5809 5115 4506 6045 5520 8018 10335 7575 7286 6758 8009 907 2860 2772 6977 4170 3427 3168 3526 3180 4505 4598 2866 4075 3712 1992 3175 4380 2390 3408 3516 2933 3910 3397 5311 3280 5333 2700 4326 3704 4145 4534 3112 3157 2488 1679 3251 3486 5422 5788 3729 3261 236816 37055 38412 26671 40537 25369 42948 46435 40137 46682 46405 44255 49317 40625 53073 51554 48416 42095 57354 49565 57115 49023 34154 29166 34832 35677 36459 39138 44077 34824 37137 42320 38739 40138 52341 36439 39300 42987 51226 28513 28328 46557 47177 45889 41234 54995 50150 44992 47166 42689 45225 18774 19620 17409 7182 22846 22650 20001 24121 21805 25836 23341 24208 22954 29380 20388 33496 27816 27369 26174 27310 25839 30295 24652 26867 32950 29654 30728 27291 31479 36137 27526 28435 24613 22851 11835 28540 32290 24421 27466 28473 28027 229935 1605 1306 2171 1389 3950 2943 3565 5190 4060 2032 2677 1543 1535 872 3012 1706 6390 1456 2446 2204 1943 1265 7095 2639 1988 2004 2923 1573 2522 2943 4520 2620 1508 2281 2966 1428 1872 2228 3522 1510 3326 1842 3206 2089 1201 2940 2719 2166 2992 1340 1619 1448 2096 4434 2042 1823 1346 1417 2689 1404 1486 2032 1427 1131 1303 1982 706 1802 3286 1404 1127 1499 1333 848 1637 2531 1123 1817 1785 1503 1951 967 1718 1037 2534 1252 1041 1508 1542 1369 1175 228052 800 672 1031 608 725 800 593 562 624 904 1009 877 1102 597 866 771 608 758 690 992 429 1318 534 748 601 715 1162 705 686 723 857 499 1240 482 614 796 1085 436 762 1324 762 1322 916 598 967 593 879 501 967 613 1025 460 929 2108 592 625 1092 492 508 979 468 570 647 991 476 446 453 1026 945 857 920 686 464 629 698 442 975 1404 651 683 607 995 1385 671 1104 1279 1054 846 1105 791 765 217691 3531 2130 1612 1833 3558 1853 1573 2854 2003 2651 1855 2422 1314 2032 2563 1800 1774 2206 1186 1728 2067 2127 1642 2217 1588 1967 2965 2241 1971 2190 1735 2044 1968 2720 2227 2936 1925 2306 2163 2382 1450 2018 1901 1829 1823 1866 1826 1989 2174 2356 1897 1605 2238 1319 2663 1926 2146 1943 1754 2573 1811 2165 1685 2095 3176 1880 3374 2347 2179 2703 2055 2025 1961 2410 1938 1930 1895 3476 1714 2363 1872 1578 1796 2350 1902 1518 2461 2090 1792 1644 1450 215929 1602 2199 1619 1862 962 1629 2000 1276 1678 1690 1859 1439 1474 1599 1278 1382 1081 1710 1361 1671 1752 1290 1098 580 1038 1248 1548 1480 1176 1239 1543 1268 1216 1346 973 1225 1431 1511 924 944 1293 1287 1206 1245 1524 1298 1383 1216 1306 1322 1040 1290 997 460 1131 1478 1456 1228 1171 1454 1282 1387 1099 1177 792 1652 1383 1322 1389 1435 1363 1523 1264 970 1480 1230 1262 931 1345 1460 956 1189 1274 1164 874 1371 747 1196 670 1307 1290 215853 927 722 431 302 190 326 293 5701 840 395 472 431 411 405 669 355 539 233 728 938 201 260 17131 1069 819 708 624 2113 325 291 2594 820 566 1890 483 2144 401 4427 708 1105 4219 1938 883 3070 5907 27632 2359 811 766 20000 373 567 1221 21892 6171 2408 889 736 999 290 480 413 365 415 331 1814 817 1164 1315 545 703 449 2072 17043 444 19721 1130 1430 5886 1750 932 664 331 786 1046 811 1023 869 857 1199 788 213981 549 731 516 932 342 436 549 700 1025 625 591 732 483 690 453 321 233 250 178 182 581 1562 473 511 380 404 718 576 805 827 646 583 612 720 565 1100 806 942 458 1117 630 603 655 745 567 759 750 620 713 522 856 933 784 255 898 559 781 868 649 835 756 615 684 594 407 586 762 764 590 688 529 672 574 513 888 932 531 381 503 521 464 404 996 457 387 626 580 398 432 416 389 213025 509 722 540 898 230 726 821 541 480 874 843 939 841 893 950 862 693 708 850 868 702 889 456 673 984 821 834 721 747 950 757 884 602 796 832 707 742 801 644 452 501 716 682 680 696 615 875 1115 1026 567 416 775 449 110 397 666 556 760 531 455 721 643 716 934 176 468 935 292 549 760 672 1057 871 433 885 443 844 324 958 848 594 546 740 378 313 1091 330 721 578 511 740 210658 25096 28223 21207 25490 12212 30253 20522 23318 27367 22743 24826 22453 20749 30269 30978 20225 16333 22382 23407 33128 26531 20678 17961 22114 23647 22760 20091 23024 20666 24424 27442 22175 19354 21419 21037 24650 23792 24036 14167 18418 19941 22048 22634 19120 27418 20815 25328 21039 18605 20334 17971 24479 15826 7140 19758 22762 20133 23305 18404 20342 17416 18841 16141 22478 9811 22006 26656 20744 21387 24412 23031 32045 23301 17046 26001 20532 20353 16452 22181 20398 24014 14735 25603 19038 12997 24586 18925 17346 20239 17344 19559 210360 1692 2185 1743 2069 1420 2116 2675 2206 2785 2573 2233 2365 2103 2410 2577 940 2292 3080 2126 2152 3056 2075 781 2133 2351 2240 1298 3058 2020 1596 2236 2259 2099 3397 2018 1694 2223 2691 840 2001 2375 1937 2207 2104 1518 2294 2250 1913 2001 2037 2339 2602 2177 827 2038 2864 2586 2712 2350 3125 2146 3241 2298 2748 1898 2834 2548 2615 2284 2468 2384 2733 2164 2503 2452 2388 2257 1851 2571 2654 2770 2336 2690 2255 1641 2596 2552 1923 2418 2349 1728 210327 3477 4217 3544 3832 2554 5140 3191 2276 4664 2849 3495 3282 2824 3290 3893 2766 2581 3731 3502 4515 3560 3317 4843 2368 4207 3090 3214 3792 3023 3732 2963 3514 2728 2535 3199 2600 2953 2202 1817 2491 3726 2596 3492 3930 3374 4121 4196 3399 2719 3597 2517 4633 2227 2783 2886 2764 2889 3182 2558 2741 2404 2915 2252 3021 2711 3345 3855 1480 3185 2775 3276 4161 2226 2833 4511 4795 3184 3912 3207 2283 3397 2244 4319 3143 1839 5206 2015 6875 7656 4362 4040 210272 14612 10623 17594 13568 12572 11510 11759 13392 11292 15333 12846 12996 15446 11180 10830 12065 12025 6720 13355 8678 13263 10153 14658 10584 13880 11879 11660 12069 15206 12440 11834 23471 20439 9216 13690 15717 12769 9121 17041 14515 11182 7397 13374 11050 11747 10893 14610 11586 11669 11671 11740 13524 15308 11685 10593 10644 14700 11669 18608 11547 11732 11336 12874 9251 14192 12672 11984 13351 15585 13245 10744 10578 11174 13306 11128 14974 8008 17869 8486 14628 14339 29751 13573 11375 18067 11748 14924 13300 13531 10255 10448 209686 223 1827 1495 2059 472 1048 1537 87 661 683 422 1353 1774 2242 600 535 572 788 738 928 567 436 100 270 426 510 472 490 270 304 390 442 442 558 516 970 500 397 162 471 388 233 575 372 780 280 560 369 421 237 455 551 528 156 338 552 607 788 559 630 516 462 694 472 741 583 572 230 257 618 588 646 492 349 350 194 260 164 476 648 454 988 420 515 393 686 1086 868 450 400 762 209685 1689 1487 536 1871 903 1729 1528 1990 533 1453 2214 1581 1158 2019 1533 1362 2187 2014 2406 2668 1795 693 1093 1449 903 1183 1315 1720 828 1080 1156 432 1394 1668 741 1007 1302 1596 967 1055 1360 1134 1295 1384 1462 1445 1385 594 1248 1380 1188 776 973 362 432 1168 1661 1363 1458 1294 1493 782 1385 1587 874 966 1847 1550 790 1396 1463 1179 1481 845 1581 1332 625 1374 1320 1805 1426 902 1056 1475 768 1711 1158 953 526 1336 1383 209677 1262 1428 2154 1564 1515 1536 1284 1850 1049 1816 1343 416 1058 1346 1484 1538 1778 931 1646 960 1807 594 1657 1267 1563 1383 1495 1292 1130 1519 440 2848 2383 1353 1334 1992 1525 840 1643 1742 1634 1259 1777 1411 1967 1001 1230 1026 971 333 1133 1141 1382 574 986 1210 1139 879 1796 1273 568 1321 1180 1276 1384 1446 908 1274 1675 1154 1302 991 1048 1251 1614 638 1652 1486 1214 391 1985 4316 1492 1659 1913 1185 2006 1249 1585 1283 1336 209676 709 923 1498 1059 1397 1096 776 1427 743 1372 1161 759 846 862 780 929 765 396 878 546 1743 900 2553 1629 1883 1238 1529 1252 1711 1557 1452 2187 2192 813 1727 1466 1463 782 2475 1482 912 1158 1366 867 1067 992 1102 840 964 935 2033 1956 2566 3380 2229 1589 2150 1873 3820 1693 1687 1363 1434 1171 1445 507 1033 1664 587 1399 953 1025 1251 1590 1179 1233 1047 2207 611 1033 1150 1959 1234 2478 3139 1290 1156 1802 1470 1051 1235 209671 24316 30405 23402 28182 18483 28729 31894 22609 26242 27527 25520 31102 24981 26208 27295 23953 24059 30566 25837 25488 26918 26775 18373 28323 26200 21208 28194 27563 3156 24645 23474 24070 22294 31760 24004 21764 24660 28491 20468 21836 25042 23655 23462 23936 28295 25334 24258 26238 25217 13306 26425 27387 21447 8476 27765 28842 26164 28057 24917 25202 27055 27285 25056 28640 17168 25642 29153 25579 24758 29195 22515 26969 27681 19970 25626 21615 23680 20069 24651 27659 21754 20739 27339 21268 17114 25952 25556 18256 25967 24774 23227 209178 12887 15663 12215 15195 8312 15047 14597 13277 14743 15124 15882 15001 13461 16314 16677 15421 9885 15832 14634 15771 18290 16689 11190 13009 15128 9576 13794 16204 12845 13503 14434 12203 13394 6271 12541 13609 14774 17090 10155 12177 14451 14871 14175 14085 16504 9958 10494 13994 13745 13392 14242 14240 11520 5141 14724 14529 14527 16928 13486 18375 14036 13239 12451 12243 6024 14700 15158 12429 13565 13772 8145 15215 12651 12037 15319 13228 13186 11365 14154 15905 12070 10812 15039 12663 9490 13326 14245 10584 13074 12221 12219 209177 20320 60010 46201 54442 21211 48370 48981 9686 35041 32458 30393 45007 49211 67872 34296 32903 34342 37404 37992 43405 34208 23421 13353 26328 30367 30867 26676 30809 21789 25370 32116 27584 30474 34874 30384 38412 32792 29617 16185 27323 29758 26764 33893 29118 43628 26804 36211 39360 35105 22345 27593 30497 29850 9079 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1126 638 892 480 814 920 849 1396 859 965 419 394 998 746 1219 16941 550 843 1154 799 1297 1064 1017 784 1066 856 864 716 1012 1810 19958 879 657 792 1175 943 970 900 1176 11408 902 779 676 591 765 755 817 660 759 808 891 775 1098 996 110 644 3633 1695 1404 1103 1821 2115 1196 3504 1899 3079 2258 2404 4084 1771 1773 1873 4588 2163 1544 3435 2408 1844 2733 2896 2739 2705 1845 2905 2851 3452 2698 2917 5641 2823 2721 4028 3659 2280 2937 3206 3138 3185 3239 4766 2648 3081 3257 2754 2660 1525 1562 762 393 908 870 891 1301 1862 556 1478 1020 1024 1427 831 923 1139 1138 643 1296 761 672 3216 1180 1672 891 1010 618 3304 1215 719 765 802 1487 1144 1642 1757 1562 1435 1344 1562 91 23251 15561 19524 17688 17764 17420 19534 13901 21713 20839 27754 21623 37469 22527 26877 10417 19737 16204 24461 15507 2030 21617 22811 17202 44825 13839 21204 24834 27093 12798 18966 28893 34472 18458 28268 13064 22309 17982 40258 35552 42347 3218 33098 9152 17765 23164 25964 19928 10957 30941 15889 13613 12826 24763 23835 18908 12318 12234 10492 9207 15025 24176 3151 9226 21356 8904 9135 11848 22824 12802 9696 8517 15499 27775 12346 11071 20967 14493 1170 6384 23474 16636 16860 12890 4143 5733 8577 23479 18954 13411 23014 62 9133 10132 8196 8229 3384 8121 12464 8616 8621 12392 11385 9410 10686 11538 13017 9800 8349 10983 9731 11738 12804 41039 7204 34406 36584 13040 14146 11699 11015 7958 7983 12452 8345 14859 10912 10968 11149 7860 8158 7708 8992 8226 8739 8218 27752 9368 12081 12012 5953 9357 7344 10276 6171 2186 27415 11213 10299 11922 10051 9494 10615 12334 9603 11739 5703 8924 12755 6096 10626 10949 11947 13633 5521 8117 11240 8537 11620 5882 13611 9162 9465 3645 8946 5190 4436 9030 7036 8591 7173 23000 29435 47 31761 42009 30342 39481 10893 39830 43177 31852 33038 40024 39410 41116 38361 43318 40994 32258 28483 31679 33026 39034 48404 48263 26384 42289 46095 46477 47885 43306 41671 40463 42916 42930 31822 47592 41358 42536 41302 46893 23601 33180 36347 34940 38255 32068 43713 30753 44119 46303 43011 32803 28216 34178 24505 6968 27149 35299 31289 16280 30215 30117 34668 32143 31557 37313 10699 28866 40788 19212 33503 36559 32372 42328 35540 22477 38907 20516 21889 17428 34778 37631 1514 28024 33145 16046 16811 33237 25608 27930 27188 27562 29070 39 63044 70614 51249 47646 38728 60383 74760 55539 69584 68349 63824 75418 60197 72597 73213 62940 62353 78043 55675 77442 85865 69629 50300 61952 60138 61496 68079 83002 58123 66373 63356 60084 62408 83911 55536 64859 65193 79963 45288 55455 63428 61810 63096 60168 71144 64235 56101 66556 60387 55731 68425 52489 64098 21181 72821 78123 68928 75929 67924 85203 76706 66120 71479 66815 50271 64093 78510 69824 71041 74104 66801 75567 60437 63258 72456 64022 57610 58012 66592 79307 59951 57454 54152 58330 46112 70989 70295 55496 68166 61175 58482 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID InChI Key mass_spectrum xylulose NIST 553450 173 439205 C00312 LQXVFWRQNMEDEE-PYHARJCCSA-N 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 xylose 543267 103 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N 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 xylitol 567437 217 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N 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 valine 313502 144 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N 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 uric acid 730691 441 1175 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N 85:3006.0 86:5154.0 87:3017.0 88:706.0 89:685.0 91:208.0 92:147.0 93:161.0 94:85.0 95:336.0 96:306.0 97:450.0 98:2631.0 99:3540.0 100:32370.0 101:4842.0 102:2564.0 103:7632.0 104:909.0 105:1432.0 106:210.0 107:202.0 108:137.0 109:288.0 110:648.0 111:2136.0 112:611.0 113:1768.0 114:1646.0 115:2846.0 116:1906.0 117:4732.0 118:851.0 119:1234.0 120:212.0 121:150.0 122:111.0 123:193.0 124:531.0 125:1007.0 126:477.0 127:2119.0 128:1531.0 129:7588.0 130:4565.0 131:19581.0 132:4115.0 133:12725.0 134:1847.0 135:835.0 136:200.0 137:239.0 138:163.0 139:488.0 140:429.0 141:4257.0 142:1659.0 143:2837.0 144:1525.0 145:968.0 146:437.0 147:75237.0 148:11692.0 149:6445.0 150:708.0 151:565.0 152:422.0 153:429.0 154:424.0 155:1133.0 156:1317.0 157:2911.0 158:6123.0 159:1456.0 160:1629.0 161:605.0 162:245.0 163:143.0 164:134.0 165:151.0 166:164.0 167:635.0 168:736.0 169:1134.0 170:684.0 171:4443.0 172:6580.0 173:1792.0 174:4040.0 175:966.0 176:316.0 177:598.0 178:236.0 179:238.0 180:283.0 181:515.0 182:895.0 183:1008.0 184:1079.0 185:1067.0 186:411.0 187:280.0 188:1254.0 189:1532.0 190:937.0 191:7452.0 192:1440.0 193:840.0 194:218.0 195:694.0 196:382.0 197:808.0 198:996.0 199:2468.0 200:667.0 201:442.0 202:165.0 203:404.0 204:3918.0 205:1184.0 206:530.0 207:840.0 208:316.0 209:283.0 210:392.0 211:411.0 212:332.0 213:526.0 214:245.0 215:419.0 216:278.0 217:12551.0 218:2493.0 219:1206.0 220:284.0 221:1658.0 222:703.0 223:357.0 224:789.0 225:373.0 226:303.0 227:325.0 228:203.0 229:319.0 230:561.0 231:344.0 232:371.0 233:81.0 234:115.0 235:91.0 236:193.0 237:119.0 238:457.0 239:348.0 240:554.0 241:224.0 242:343.0 243:462.0 244:197.0 245:879.0 246:338.0 247:96.0 248:74.0 249:74.0 250:139.0 251:369.0 252:888.0 253:568.0 254:484.0 255:257.0 256:227.0 257:179.0 258:135.0 259:142.0 260:24.0 261:79.0 262:77.0 263:114.0 264:63.0 265:1882.0 266:690.0 267:832.0 268:357.0 269:307.0 270:203.0 271:198.0 272:122.0 273:141.0 274:51.0 275:69.0 276:112.0 277:240.0 278:209.0 279:733.0 280:380.0 281:309.0 282:222.0 283:217.0 284:262.0 285:155.0 286:143.0 288:59.0 289:80.0 290:94.0 291:908.0 292:366.0 293:810.0 294:1001.0 295:780.0 296:418.0 297:250.0 298:188.0 299:178.0 300:26.0 301:81.0 303:60.0 304:247.0 305:6305.0 306:1969.0 307:1067.0 308:738.0 309:446.0 310:543.0 311:449.0 312:302.0 313:128.0 314:194.0 315:110.0 316:89.0 317:201.0 318:3276.0 319:1370.0 320:578.0 321:219.0 322:61.0 323:166.0 324:410.0 325:443.0 326:1647.0 327:689.0 328:791.0 329:204.0 330:147.0 331:127.0 332:75.0 333:54.0 335:80.0 336:78.0 337:173.0 338:177.0 339:258.0 340:276.0 341:459.0 342:275.0 343:308.0 344:126.0 345:70.0 346:75.0 347:66.0 348:41.0 349:61.0 350:112.0 351:861.0 352:600.0 353:3664.0 354:1270.0 355:660.0 356:210.0 357:90.0 358:48.0 359:79.0 360:63.0 361:49.0 362:49.0 363:76.0 364:29.0 365:256.0 366:1113.0 367:8086.0 368:4869.0 369:2615.0 370:888.0 371:308.0 372:97.0 373:81.0 374:108.0 375:122.0 376:105.0 377:116.0 378:114.0 379:134.0 380:101.0 381:667.0 382:10168.0 383:5276.0 384:2459.0 385:812.0 386:279.0 387:107.0 388:65.0 391:32.0 392:36.0 393:226.0 394:130.0 395:97.0 396:65.0 397:62.0 398:72.0 399:119.0 400:127.0 401:114.0 402:87.0 403:47.0 404:56.0 405:28.0 406:50.0 407:53.0 408:68.0 409:93.0 410:42.0 411:124.0 413:134.0 414:130.0 415:109.0 416:103.0 417:121.0 418:85.0 419:123.0 420:104.0 422:80.0 423:81.0 424:104.0 425:376.0 426:193.0 427:198.0 428:82.0 429:98.0 430:80.0 431:88.0 432:402.0 433:366.0 434:245.0 435:139.0 436:83.0 437:56.0 438:112.0 439:288.0 440:3348.0 441:27585.0 442:14448.0 443:7230.0 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464:201.0 465:1345.0 466:1028.0 467:720.0 468:236.0 469:104.0 473:14.0 474:8.0 480:45.0 481:15.0 482:11.0 490:15.0 isobutene glycol NIST 229353 129 68410 BTVWZWFKMIUSGS-UHFFFAOYSA-N 85:6.0 86:428.0 88:317.0 89:129.0 90:22.0 92:23.0 99:80.0 101:659.0 103:1177.0 104:96.0 105:121.0 113:46.0 114:28.0 115:244.0 117:89.0 118:70.0 119:183.0 120:54.0 121:26.0 122:28.0 123:20.0 124:28.0 129:5010.0 130:878.0 131:799.0 132:175.0 133:1552.0 139:15.0 144:1887.0 145:335.0 146:468.0 147:7821.0 148:266.0 149:663.0 150:96.0 157:19.0 159:14.0 160:22.0 163:7.0 170:20.0 173:92.0 174:35.0 177:194.0 178:41.0 180:7.0 184:175.0 190:32.0 194:16.0 202:44.0 205:19.0 212:48.0 213:20.0 218:17.0 220:30.0 226:12.0 229:15.0 230:13.0 231:21.0 235:30.0 236:39.0 238:18.0 254:9.0 255:17.0 256:9.0 257:13.0 258:20.0 265:17.0 272:14.0 286:14.0 289:25.0 298:41.0 304:23.0 308:12.0 309:17.0 313:27.0 322:13.0 326:29.0 327:23.0 335:16.0 348:14.0 365:20.0 366:22.0 371:14.0 373:13.0 374:33.0 383:15.0 385:18.0 388:12.0 396:15.0 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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 capric acid 452386 229 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N 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 butyrolactam NIST 277199 142 12025 HNJBEVLQSNELDL-UHFFFAOYSA-N 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 beta-alanine 435564 248 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N 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 benzoic acid 339067 179 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N 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 aspartic acid 480387 232 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N 87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0 arachidic acid 856421 117 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N 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 alanine 243971 116 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N 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 4-hydroxybutyric acid 325027 233 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0 3-hydroxypropionic acid 269265 177 68152 C01013 ALRHLSYJTWAHJZ-UHFFFAOYSA-N 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 3-hydroxybutyric acid 278632 191 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 85:131.0 87:1473.0 88:6305.0 89:1090.0 90:120.0 91:68.0 95:57.0 96:101.0 98:187.0 99:1246.0 100:1071.0 101:2671.0 102:480.0 105:239.0 112:38.0 113:234.0 115:3134.0 116:423.0 117:29724.0 118:3054.0 119:1586.0 121:72.0 125:44.0 128:13.0 129:229.0 130:4368.0 131:1815.0 132:261.0 133:5879.0 134:969.0 135:540.0 139:28.0 141:46.0 144:210.0 146:140.0 147:40360.0 148:7485.0 149:5505.0 150:460.0 151:191.0 157:184.0 158:83.0 159:121.0 160:20.0 162:28.0 164:53.0 169:16.0 175:109.0 176:62.0 181:25.0 182:37.0 183:21.0 184:174.0 185:51.0 187:19.0 189:1140.0 190:116.0 191:11389.0 192:2259.0 193:1024.0 194:123.0 195:53.0 196:35.0 197:13.0 202:20.0 203:62.0 204:835.0 205:107.0 206:112.0 211:31.0 212:25.0 224:10.0 226:17.0 228:18.0 231:126.0 233:2613.0 234:973.0 235:461.0 238:9.0 242:10.0 248:19.0 252:32.0 256:8.0 272:17.0 284:37.0 286:7.0 287:19.0 289:21.0 293:11.0 298:32.0 306:19.0 314:22.0 315:18.0 316:15.0 318:26.0 326:34.0 330:17.0 332:15.0 338:7.0 360:5.0 367:19.0 371:33.0 377:14.0 381:24.0 382:11.0 386:32.0 390:23.0 395:25.0 398:32.0 400:15.0 402:32.0 412:11.0 415:33.0 418:24.0 422:10.0 424:6.0 429:37.0 440:18.0 447:12.0 448:21.0 450:33.0 453:10.0 454:27.0 458:13.0 459:18.0 462:35.0 466:15.0 471:15.0 479:15.0 483:25.0 485:18.0 486:34.0 493:32.0 494:38.0 495:27.0 497:30.0 3-aminoisobutyric acid 452655 248 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N 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 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2-hydroxybutanoic acid 258161 131 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 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 2-deoxytetronic acid 433456 189 150929 DZAIOXUZHHTJKN-UHFFFAOYSA-N 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 2-deoxypentitol NIST 521785 231 249377 ZDAWZDFBPUUDAY-UHFFFAOYSA-N 86:46.0 88:28.0 89:367.0 90:3.0 95:6.0 98:2.0 99:11.0 100:23.0 101:430.0 103:1724.0 104:27.0 108:40.0 114:18.0 115:39.0 116:38.0 117:1441.0 118:62.0 119:35.0 129:1593.0 131:604.0 133:684.0 134:7.0 143:75.0 145:46.0 147:2914.0 148:403.0 149:190.0 155:107.0 159:21.0 163:94.0 171:245.0 172:17.0 174:77.0 175:47.0 189:139.0 190:8.0 200:16.0 203:169.0 204:37.0 205:891.0 206:114.0 207:17.0 217:14.0 231:2456.0 232:409.0 233:171.0 244:29.0 431:1.0 461:7.0 481:17.0 2-deoxyerythritol 354388 117 18302 ARXKVVRQIIOZGF-UHFFFAOYSA-N 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 2-aminobutyric acid 285825 130 6657 C02721 QWCKQJZIFLGMSD-UHFFFAOYSA-N 85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 135:699.0 136:84.0 142:5833.0 143:972.0 144:647.0 145:233.0 146:492.0 147:41839.0 148:6784.0 149:3728.0 150:408.0 151:77.0 158:882.0 159:122.0 160:303.0 163:230.0 172:112.0 174:423.0 175:226.0 187:83.0 188:296.0 198:43.0 202:188.0 204:9006.0 205:2665.0 206:933.0 210:65.0 214:111.0 216:144.0 217:124.0 218:3427.0 219:663.0 220:181.0 232:1389.0 233:341.0 234:89.0 249:77.0 250:59.0 263:33.0 297:32.0 306:66.0 311:39.0 312:54.0 316:51.0 322:53.0 323:51.0 324:44.0 329:42.0 332:48.0 336:52.0 344:46.0 345:45.0 350:54.0 361:40.0 375:43.0 392:52.0 395:46.0 397:36.0 400:53.0 404:32.0 425:46.0 428:52.0 449:54.0 453:40.0 455:62.0 461:33.0 1-monoheptadecanoyl glyceride NIST 930489 385 107036 SVUQHVRAGMNPLW-UHFFFAOYSA-N 85:1382.0 86:63.0 89:307.0 90:107.0 93:252.0 95:1766.0 96:742.0 97:1153.0 98:389.0 99:681.0 101:3825.0 102:186.0 103:2040.0 104:137.0 105:60.0 109:834.0 111:385.0 112:65.0 113:119.0 114:12.0 115:332.0 116:1577.0 117:2570.0 118:337.0 120:6.0 121:307.0 123:542.0 124:76.0 125:84.0 128:25.0 129:3697.0 130:430.0 131:1852.0 132:611.0 133:644.0 134:357.0 137:228.0 138:12.0 139:31.0 141:4.0 142:25.0 143:31.0 144:54.0 145:1174.0 146:392.0 147:4782.0 148:544.0 149:534.0 150:20.0 151:91.0 153:7.0 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325:118.0 326:5.0 327:202.0 329:3.0 331:3.0 333:12.0 334:3.0 335:11.0 336:17.0 337:30.0 338:12.0 340:9.0 341:136.0 342:52.0 343:82.0 344:15.0 345:3.0 346:5.0 351:7.0 353:30.0 354:14.0 355:172.0 356:60.0 357:39.0 361:24.0 365:9.0 369:14.0 370:17.0 371:13.0 372:24.0 373:18.0 375:3.0 380:25.0 381:5.0 383:30.0 384:94.0 385:1949.0 386:724.0 387:160.0 388:68.0 389:20.0 390:1.0 392:9.0 394:12.0 395:13.0 396:7.0 397:22.0 399:19.0 400:45.0 402:14.0 405:2.0 406:17.0 408:11.0 410:3.0 413:34.0 414:12.0 415:149.0 416:20.0 418:12.0 424:18.0 429:63.0 430:18.0 432:8.0 435:7.0 437:6.0 438:22.0 443:3.0 444:23.0 445:14.0 448:6.0 453:6.0 454:1.0 456:15.0 457:13.0 463:21.0 465:10.0 466:15.0 468:27.0 472:20.0 473:94.0 474:100.0 475:147.0 477:14.0 479:8.0 483:15.0 487:7.0 488:29.0 491:9.0 494:6.0 495:7.0 497:10.0 498:23.0 499:3.0 1-methylgalactose NIST 664807 204 2108 HOVAGTYPODGVJG-UHFFFAOYSA-N 85:1337.0 86:428.0 87:1347.0 88:1090.0 89:3019.0 91:610.0 93:41.0 94:89.0 97:302.0 99:215.0 101:3717.0 102:1142.0 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139:40.0 140:31.0 143:27.0 145:86.0 147:3936.0 148:765.0 150:37.0 153:108.0 154:2081.0 155:109.0 160:31.0 165:29.0 167:92.0 169:63.0 173:43.0 190:1052.0 196:32.0 198:44.0 202:15.0 211:244.0 215:32.0 216:39.0 240:43.0 252:11.0 253:40.0 259:581.0 260:58.0 261:53.0 263:18.0 267:19.0 290:59.0 293:23.0 300:28.0 315:27.0 333:23.0 338:13.0 353:15.0 409:42.0 435:20.0 437:34.0 236871 271931 161 94:219.0 95:367.0 96:35.0 103:1195.0 104:143.0 108:109.0 109:37.0 114:101.0 115:362.0 119:499.0 123:33.0 131:330.0 144:46.0 156:117.0 157:32.0 161:414.0 171:19.0 176:28.0 188:22.0 191:59.0 207:97.0 228:220.0 229:26.0 232:17.0 233:26.0 234:47.0 239:25.0 264:30.0 278:30.0 279:29.0 287:23.0 307:24.0 330:26.0 339:33.0 387:15.0 407:20.0 412:16.0 453:21.0 460:10.0 462:29.0 469:15.0 495:31.0 236822 390242 174 85:1698.0 87:677.0 88:20236.0 89:1282.0 90:478.0 91:439.0 99:1684.0 100:3043.0 101:3333.0 103:1021.0 114:284.0 115:1553.0 116:450.0 118:208.0 120:98.0 128:175.0 137:35.0 141:248.0 145:3635.0 146:660.0 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492:3.0 498:6.0 3143 459926 155 88:126.0 100:234.0 103:134.0 105:27.0 110:51.0 112:72.0 126:44.0 133:135.0 139:377.0 147:1501.0 155:3104.0 177:18.0 202:16.0 205:20.0 206:18.0 231:22.0 239:27.0 390:12.0 397:13.0 440:18.0 443:20.0 455:23.0 477:17.0 3122 654564 205 88:42.0 89:878.0 90:72.0 92:33.0 95:32.0 98:42.0 100:124.0 101:638.0 103:854.0 104:34.0 105:326.0 106:118.0 114:167.0 115:232.0 116:157.0 117:1442.0 118:149.0 119:163.0 120:29.0 127:75.0 129:950.0 130:309.0 131:342.0 133:922.0 134:179.0 135:121.0 136:66.0 137:34.0 141:25.0 142:101.0 143:240.0 144:49.0 145:109.0 147:3705.0 148:221.0 149:381.0 150:95.0 154:25.0 157:315.0 158:130.0 159:63.0 160:442.0 161:168.0 163:133.0 164:50.0 169:33.0 171:51.0 174:26.0 175:161.0 177:39.0 181:33.0 185:43.0 187:18.0 188:131.0 189:888.0 190:187.0 192:34.0 194:30.0 197:13.0 200:111.0 201:37.0 203:130.0 205:3156.0 206:556.0 207:427.0 208:36.0 210:53.0 211:27.0 212:49.0 213:24.0 216:24.0 221:94.0 222:42.0 225:17.0 228:31.0 229:32.0 231:89.0 232:72.0 234:52.0 240:27.0 241:23.0 242:29.0 243:21.0 248:13.0 249:53.0 250:23.0 251:41.0 253:31.0 254:36.0 255:14.0 256:30.0 257:28.0 258:37.0 259:85.0 260:64.0 261:27.0 265:26.0 267:40.0 268:27.0 270:22.0 271:36.0 272:152.0 273:465.0 274:131.0 275:100.0 277:20.0 278:28.0 280:40.0 282:23.0 283:19.0 285:44.0 287:24.0 292:37.0 300:14.0 302:16.0 304:34.0 306:20.0 313:29.0 314:16.0 316:26.0 325:21.0 328:13.0 334:26.0 337:19.0 339:14.0 344:22.0 345:51.0 349:29.0 352:23.0 353:27.0 354:21.0 364:57.0 378:27.0 387:45.0 388:24.0 392:26.0 393:42.0 394:14.0 395:21.0 397:23.0 399:23.0 407:14.0 442:14.0 453:16.0 485:24.0 491:22.0 497:15.0 498:31.0 2936 380544 85 85:7309.0 86:662.0 88:3046.0 89:486.0 90:40.0 91:134.0 93:910.0 94:42.0 95:931.0 96:597.0 97:528.0 98:557.0 99:1226.0 101:1696.0 102:454.0 105:97.0 112:571.0 113:710.0 114:156.0 115:567.0 116:144.0 119:51.0 124:50.0 125:225.0 128:65.0 137:178.0 138:98.0 142:92.0 144:1413.0 146:102.0 153:187.0 154:84.0 155:680.0 156:118.0 158:83.0 159:56.0 163:25.0 166:10.0 169:86.0 171:53.0 186:119.0 188:57.0 192:19.0 193:51.0 194:23.0 195:28.0 196:29.0 197:28.0 200:25.0 245:28.0 253:29.0 254:13.0 255:19.0 261:13.0 263:23.0 267:70.0 272:20.0 273:32.0 276:13.0 283:23.0 285:45.0 292:18.0 293:20.0 295:36.0 296:31.0 301:14.0 303:19.0 305:19.0 317:18.0 334:29.0 335:16.0 338:14.0 357:34.0 368:17.0 373:71.0 387:37.0 395:47.0 397:19.0 398:23.0 406:28.0 407:22.0 408:27.0 415:8.0 419:20.0 421:25.0 423:37.0 433:29.0 438:13.0 442:20.0 443:13.0 445:23.0 447:46.0 449:22.0 450:28.0 453:19.0 455:25.0 456:23.0 461:23.0 462:22.0 483:15.0 486:29.0 488:13.0 494:15.0 496:30.0 498:22.0 499:19.0 2476 292320 145 85:2550.0 86:193.0 87:126.0 88:6679.0 89:707.0 90:300.0 91:124.0 93:76.0 96:37.0 97:2.0 98:27.0 99:74.0 100:292.0 101:166.0 102:163.0 107:98.0 108:56.0 110:19.0 111:11.0 112:18.0 114:51.0 115:684.0 116:321.0 119:4.0 120:1.0 126:129.0 127:391.0 129:145.0 130:970.0 139:7.0 141:2.0 144:18.0 145:4090.0 146:464.0 150:2.0 153:7.0 159:24.0 160:293.0 168:51.0 169:4.0 174:9.0 177:15.0 179:26.0 184:445.0 185:17.0 187:107.0 188:46.0 189:16.0 190:12.0 192:3.0 194:17.0 195:13.0 206:2.0 209:18.0 210:5.0 214:6.0 231:1.0 233:10.0 234:5.0 236:4.0 237:7.0 244:38.0 253:22.0 254:13.0 259:18.0 272:1.0 274:6.0 275:15.0 276:5.0 278:13.0 280:18.0 284:19.0 290:5.0 293:19.0 294:11.0 297:1.0 298:14.0 301:9.0 302:3.0 303:11.0 304:18.0 305:6.0 308:6.0 309:5.0 310:8.0 311:18.0 312:10.0 319:34.0 321:14.0 323:10.0 324:3.0 328:4.0 330:5.0 332:6.0 333:4.0 336:10.0 338:7.0 345:6.0 354:25.0 356:8.0 359:17.0 360:1.0 366:16.0 368:47.0 371:22.0 373:1.0 375:4.0 376:4.0 384:5.0 386:29.0 389:16.0 392:15.0 396:1.0 397:22.0 399:15.0 407:5.0 408:12.0 411:20.0 413:19.0 416:24.0 417:4.0 422:6.0 424:9.0 425:1.0 427:18.0 429:7.0 431:5.0 432:41.0 435:2.0 438:29.0 443:13.0 444:29.0 446:18.0 448:27.0 450:19.0 451:19.0 453:5.0 457:3.0 464:8.0 465:26.0 474:10.0 476:9.0 480:13.0 481:3.0 483:17.0 484:6.0 488:31.0 493:7.0 494:42.0 497:6.0 498:19.0 2193 594117 292 86:163.0 87:325.0 88:467.0 89:590.0 90:91.0 91:66.0 92:32.0 94:47.0 97:15.0 99:117.0 101:1733.0 102:1159.0 103:10610.0 104:1025.0 105:396.0 107:19.0 108:1.0 113:94.0 114:145.0 115:70.0 116:1948.0 117:4605.0 118:638.0 119:478.0 120:66.0 122:13.0 126:81.0 129:1036.0 130:1051.0 131:1101.0 132:82.0 133:1631.0 134:272.0 135:101.0 137:14.0 139:22.0 141:162.0 142:194.0 143:1146.0 144:188.0 145:203.0 146:160.0 147:8348.0 148:1606.0 149:653.0 150:6.0 151:6.0 152:66.0 154:22.0 156:43.0 157:346.0 159:71.0 160:107.0 161:386.0 162:45.0 163:40.0 168:3.0 169:75.0 171:82.0 172:30.0 173:58.0 174:1184.0 175:321.0 176:171.0 177:120.0 178:19.0 180:1.0 181:61.0 182:1.0 183:13.0 186:88.0 187:36.0 189:2116.0 190:350.0 191:738.0 192:1.0 193:83.0 201:53.0 203:33.0 204:954.0 205:1049.0 206:220.0 207:203.0 208:89.0 214:22.0 215:65.0 217:4334.0 218:821.0 219:521.0 220:95.0 221:422.0 222:123.0 223:24.0 224:3.0 226:7.0 229:28.0 230:7.0 231:51.0 232:20.0 233:53.0 235:43.0 243:213.0 244:12.0 245:17.0 248:15.0 250:2.0 253:5.0 255:8.0 257:203.0 258:100.0 259:59.0 264:3.0 265:56.0 268:2.0 269:3.0 276:9.0 277:380.0 278:133.0 279:42.0 280:26.0 285:2.0 291:46.0 292:4501.0 293:1307.0 294:599.0 295:25.0 296:10.0 298:2.0 301:17.0 303:14.0 305:424.0 306:83.0 307:555.0 308:160.0 309:72.0 310:5.0 312:2.0 313:1.0 319:67.0 320:65.0 328:1.0 331:189.0 332:48.0 333:727.0 334:221.0 335:144.0 336:6.0 337:11.0 342:2.0 348:52.0 354:6.0 361:14.0 365:8.0 369:2.0 370:4.0 371:1.0 374:2.0 379:66.0 381:4.0 383:2.0 384:2.0 386:3.0 392:8.0 399:1.0 402:17.0 403:1.0 404:8.0 407:4.0 409:9.0 416:15.0 420:4.0 421:57.0 427:4.0 429:50.0 432:22.0 434:39.0 439:9.0 440:13.0 442:11.0 445:4.0 452:1.0 453:7.0 460:2.0 464:3.0 465:2.0 466:11.0 470:14.0 471:1.0 473:2.0 477:9.0 478:11.0 481:15.0 486:1.0 491:4.0 497:7.0 498:3.0 2061 250126 85 85:187371.0 86:9781.0 87:49.0 89:139.0 91:6468.0 92:407.0 93:2549.0 94:615.0 95:11892.0 96:2126.0 97:8990.0 98:1516.0 99:261.0 103:66.0 105:500.0 107:167.0 108:73.0 109:2847.0 110:1903.0 112:270.0 113:313.0 114:136.0 115:85.0 119:253.0 120:118.0 121:52.0 123:282.0 124:96.0 127:235.0 128:41.0 131:84.0 133:137.0 134:101.0 137:133.0 138:92.0 140:236.0 141:10.0 146:330.0 148:248.0 152:15.0 155:220.0 168:2428.0 169:764.0 178:15.0 191:38.0 217:23.0 229:16.0 234:35.0 238:35.0 257:16.0 262:17.0 265:23.0 276:11.0 280:20.0 284:31.0 288:32.0 298:32.0 304:13.0 315:15.0 316:16.0 317:29.0 318:12.0 322:28.0 324:17.0 339:20.0 346:12.0 347:15.0 348:20.0 379:32.0 387:15.0 391:20.0 396:15.0 397:13.0 398:25.0 401:36.0 404:27.0 406:21.0 435:23.0 440:21.0 448:20.0 451:15.0 460:33.0 474:14.0 475:33.0 481:15.0 2001 832283 98 85:879.0 86:61.0 87:444.0 88:16.0 90:6.0 91:219.0 92:94.0 93:495.0 94:451.0 95:2157.0 96:3066.0 97:4178.0 98:3290.0 99:594.0 100:312.0 101:643.0 102:1.0 105:80.0 106:5.0 107:374.0 108:331.0 109:1092.0 110:1397.0 111:1753.0 112:691.0 113:404.0 114:529.0 115:325.0 116:160.0 117:7.0 119:189.0 120:86.0 121:387.0 122:147.0 123:1022.0 124:554.0 125:654.0 126:103.0 127:353.0 128:114.0 129:436.0 133:103.0 134:237.0 135:271.0 136:35.0 137:542.0 138:388.0 139:323.0 140:109.0 141:123.0 143:90.0 147:131.0 148:107.0 149:90.0 150:64.0 151:340.0 152:395.0 153:193.0 154:41.0 155:47.0 157:20.0 161:71.0 162:4.0 163:61.0 164:40.0 165:232.0 166:272.0 167:94.0 168:30.0 169:150.0 170:32.0 171:4.0 172:16.0 175:65.0 177:36.0 179:120.0 180:269.0 181:50.0 183:179.0 185:75.0 188:8.0 190:12.0 193:32.0 194:84.0 196:61.0 197:45.0 199:39.0 202:5.0 203:16.0 207:132.0 208:85.0 209:22.0 210:9.0 214:3.0 216:5.0 218:154.0 220:65.0 221:53.0 222:174.0 224:9.0 226:40.0 235:15.0 236:63.0 237:9.0 241:10.0 243:1.0 245:17.0 246:66.0 247:40.0 254:2.0 260:5.0 261:5.0 263:23.0 264:366.0 265:352.0 266:74.0 283:29.0 284:6.0 295:3.0 297:30.0 300:17.0 304:2.0 308:11.0 309:9.0 314:33.0 319:8.0 326:23.0 328:1.0 332:19.0 335:6.0 342:2.0 351:8.0 354:8.0 357:20.0 365:23.0 388:2.0 389:8.0 391:15.0 395:8.0 397:9.0 398:4.0 406:6.0 409:25.0 415:18.0 417:4.0 420:8.0 431:22.0 433:10.0 434:5.0 437:21.0 446:18.0 451:1.0 456:5.0 461:15.0 466:6.0 474:20.0 478:6.0 479:12.0 484:25.0 486:20.0 489:25.0 496:14.0 1996 320124 156 86:83.0 91:85.0 99:95.0 100:1096.0 101:21.0 102:128.0 107:34.0 109:27.0 110:81.0 112:9.0 114:6.0 118:7.0 124:1.0 126:21.0 127:116.0 128:172.0 129:23.0 130:332.0 132:33.0 136:32.0 139:78.0 142:23.0 143:63.0 146:250.0 152:6.0 155:16.0 156:5187.0 157:567.0 158:244.0 160:193.0 172:5.0 184:145.0 186:19.0 193:138.0 194:17.0 196:7.0 199:12.0 200:21.0 212:32.0 216:2.0 217:39.0 227:20.0 238:3.0 245:22.0 248:4.0 256:7.0 261:1.0 266:5.0 276:6.0 280:19.0 290:2.0 292:24.0 293:27.0 303:4.0 308:6.0 313:16.0 322:11.0 324:18.0 330:2.0 333:7.0 340:25.0 352:20.0 354:8.0 357:2.0 358:17.0 360:19.0 361:21.0 365:3.0 366:21.0 371:12.0 376:1.0 379:8.0 384:2.0 389:5.0 390:11.0 392:21.0 394:6.0 402:36.0 406:1.0 408:38.0 412:7.0 415:14.0 417:24.0 420:1.0 425:8.0 426:6.0 428:4.0 433:17.0 438:13.0 441:14.0 444:3.0 446:2.0 453:6.0 454:2.0 455:26.0 458:19.0 460:13.0 464:17.0 468:8.0 470:53.0 484:1.0 494:8.0 495:10.0 496:5.0 498:3.0 499:12.0 1981 422675 103 87:36.0 94:11.0 99:55.0 101:101.0 102:156.0 103:8936.0 104:810.0 105:257.0 107:9.0 110:127.0 111:11.0 112:49.0 113:29.0 114:67.0 118:68.0 119:49.0 122:8.0 123:22.0 127:6.0 128:8.0 129:1123.0 130:142.0 131:348.0 132:5.0 133:377.0 136:4.0 144:2.0 147:2152.0 148:60.0 149:259.0 150:38.0 151:3.0 156:62.0 161:22.0 162:14.0 175:54.0 176:30.0 177:139.0 182:4.0 183:60.0 184:5.0 185:4.0 186:51.0 187:20.0 189:99.0 190:6.0 193:7.0 195:10.0 203:85.0 210:1.0 213:1.0 218:13.0 219:1243.0 220:346.0 221:111.0 222:30.0 223:24.0 224:28.0 225:2.0 231:21.0 236:26.0 239:228.0 240:10.0 241:16.0 242:17.0 243:3.0 244:12.0 245:13.0 249:1.0 250:19.0 251:4.0 254:90.0 256:40.0 259:41.0 260:2.0 261:12.0 262:2.0 267:4.0 274:13.0 278:31.0 279:16.0 285:7.0 286:5.0 289:10.0 291:8.0 293:32.0 294:8.0 298:10.0 299:82.0 302:3.0 306:13.0 308:2.0 314:14.0 319:16.0 321:77.0 322:30.0 323:19.0 326:3.0 339:2.0 340:13.0 341:16.0 342:36.0 343:4.0 344:8.0 345:13.0 346:29.0 347:7.0 350:30.0 355:9.0 357:22.0 359:5.0 361:5.0 365:2.0 366:14.0 367:14.0 368:23.0 370:1.0 373:150.0 374:35.0 376:29.0 378:4.0 379:16.0 381:3.0 385:7.0 388:2.0 389:48.0 392:27.0 396:11.0 402:1.0 403:6.0 405:18.0 406:4.0 409:5.0 410:11.0 412:17.0 415:8.0 417:10.0 422:12.0 424:1.0 426:7.0 428:8.0 434:2.0 435:27.0 437:21.0 438:5.0 439:16.0 441:13.0 445:3.0 449:34.0 450:1.0 451:5.0 452:3.0 458:27.0 463:5.0 467:13.0 469:7.0 472:14.0 473:19.0 477:39.0 479:6.0 480:19.0 483:34.0 485:2.0 490:5.0 492:16.0 495:24.0 498:21.0 1912 855692 187 85:180.0 86:23.0 87:21.0 89:18.0 90:39.0 91:459.0 93:104.0 95:445.0 97:1079.0 98:28.0 99:1.0 101:190.0 103:776.0 104:17.0 105:16.0 107:51.0 109:128.0 110:2.0 111:168.0 113:51.0 114:1.0 115:63.0 116:37.0 121:33.0 123:130.0 129:653.0 130:46.0 131:2858.0 132:388.0 133:100.0 135:11.0 136:5.0 138:1.0 141:12.0 144:15.0 149:421.0 150:49.0 158:15.0 160:1.0 163:147.0 165:29.0 167:1.0 168:3.0 170:3.0 171:24.0 173:15.0 174:26.0 183:1.0 185:10.0 187:1262.0 188:229.0 189:47.0 190:27.0 193:30.0 198:25.0 205:4.0 207:62.0 208:55.0 216:4.0 238:15.0 239:9.0 252:6.0 254:14.0 255:2.0 258:13.0 261:4.0 263:27.0 283:254.0 284:72.0 288:2.0 289:6.0 298:5.0 303:8.0 305:1.0 308:12.0 311:3.0 313:7.0 321:24.0 327:32.0 334:20.0 339:50.0 340:6.0 343:19.0 347:49.0 350:1.0 356:1.0 361:6.0 368:27.0 372:4.0 373:19.0 375:12.0 376:10.0 377:7.0 382:25.0 384:13.0 385:21.0 387:37.0 389:27.0 391:16.0 394:9.0 395:8.0 409:6.0 411:8.0 416:6.0 418:34.0 420:31.0 421:7.0 423:32.0 434:1.0 435:9.0 437:13.0 443:13.0 445:26.0 448:19.0 450:2.0 452:3.0 457:38.0 459:12.0 464:3.0 470:3.0 474:3.0 476:16.0 478:14.0 482:14.0 491:14.0 495:15.0 496:13.0 500:2.0 1909 493346 173 88:77.0 89:122.0 92:23.0 95:403.0 96:254.0 97:3633.0 98:221.0 99:916.0 100:61.0 101:111.0 103:55.0 109:653.0 110:62.0 111:997.0 112:131.0 113:315.0 115:671.0 116:184.0 117:2972.0 118:242.0 119:190.0 121:76.0 126:40.0 127:406.0 128:23.0 129:64.0 131:50.0 132:389.0 133:108.0 134:18.0 137:12.0 138:34.0 139:667.0 140:39.0 141:91.0 142:3.0 143:659.0 144:40.0 153:9.0 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424:13.0 479:19.0 47 354110 85 85:9968.0 86:467.0 91:114.0 92:55.0 93:74.0 95:125.0 96:164.0 97:397.0 98:342.0 99:3775.0 100:402.0 101:33.0 106:65.0 111:243.0 112:411.0 113:1171.0 114:139.0 116:33.0 119:31.0 125:44.0 126:478.0 127:6349.0 131:292.0 132:81.0 134:100.0 136:25.0 140:178.0 141:96.0 149:147.0 153:47.0 154:73.0 155:396.0 156:50.0 169:123.0 170:26.0 181:40.0 182:21.0 186:15.0 193:40.0 195:35.0 196:19.0 205:39.0 208:28.0 210:26.0 212:21.0 215:17.0 219:22.0 225:32.0 229:25.0 235:22.0 236:12.0 238:24.0 243:19.0 244:19.0 247:16.0 249:16.0 251:17.0 261:13.0 264:14.0 266:22.0 270:23.0 280:19.0 281:24.0 282:24.0 283:17.0 286:21.0 288:16.0 291:12.0 293:15.0 299:112.0 300:23.0 302:22.0 305:18.0 313:19.0 314:26.0 324:12.0 338:20.0 343:25.0 348:21.0 354:29.0 360:38.0 361:22.0 365:20.0 366:15.0 370:16.0 372:24.0 373:136.0 376:20.0 379:19.0 389:23.0 392:20.0 401:15.0 411:14.0 412:12.0 418:18.0 422:12.0 440:15.0 449:23.0 473:14.0 475:17.0 480:13.0 483:22.0 494:15.0 496:14.0 499:28.0 500:16.0 39 397287 97 85:1369.0 86:60.0 87:1902.0 88:75.0 89:239.0 90:86.0 91:228.0 92:122.0 93:30.0 94:25.0 95:625.0 96:508.0 97:14829.0 98:1197.0 99:564.0 101:33.0 102:64.0 104:34.0 109:2794.0 110:604.0 111:2648.0 112:266.0 113:732.0 114:679.0 115:10456.0 116:522.0 127:6875.0 128:2127.0 129:3349.0 130:179.0 131:262.0 132:21.0 138:14.0 139:14.0 141:74.0 143:23.0 144:88.0 145:8316.0 146:729.0 149:45.0 153:22.0 157:68.0 174:27.0 181:22.0 183:55.0 185:16.0 194:46.0 201:222.0 202:36.0 211:15.0 213:20.0 227:24.0 236:28.0 285:17.0 287:14.0 288:22.0 290:18.0 294:16.0 295:14.0 300:24.0 313:14.0 324:29.0 338:15.0 346:19.0 351:31.0 352:23.0 368:18.0 385:28.0 388:21.0 395:12.0 398:16.0 400:30.0 413:20.0 416:14.0 431:24.0 481:14.0 484:16.0 493:12.0 METABOLITES_END #END