#METABOLOMICS WORKBENCH michaelsa93_20180619_091455_mwtab.txt DATATRACK_ID:1416 STUDY_ID:ST000981 ANALYSIS_ID:AN001607 PROJECT_ID:PR000669 VERSION 1 CREATED_ON June 19, 2018, 1:06 pm #PROJECT PR:PROJECT_TITLE Metabolomic profiles in healthy cats and dogs receiving antibiotics with or PR:PROJECT_TITLE without synbiotics PR:PROJECT_TYPE Double-blind randomized controlled trial PR:PROJECT_SUMMARY Antibiotic-associated gastrointestinal signs (AAGS) occur commonly in cats, dogs PR:PROJECT_SUMMARY and people. Co-administration of synbiotics is associated with decreased AAGS in PR:PROJECT_SUMMARY people, potentially due to stabilization of the fecal microbiome and metabolome. PR:PROJECT_SUMMARY The purpose of this project is to determine the effects of synbiotics on PR:PROJECT_SUMMARY clinical signs and the fecal microbiome and metabolome of cats and dogs. PR:INSTITUTE University of Tennessee PR:DEPARTMENT Small Animal Clinical Sciences, , College of Veterinary Medicine PR:LAST_NAME Whittemore PR:FIRST_NAME Jacqueline PR:ADDRESS 2407 River Drive, Knoxville TN 37996 PR:EMAIL jwhittemore@utk.edu PR:PHONE 865-974-8387 PR:FUNDING_SOURCE University of Tennessee, College of Veterinary Medicine Companion Animal Fund; PR:FUNDING_SOURCE University of Tennessee, College of Veterinary Medicine Center of Excellence in PR:FUNDING_SOURCE Livestock Diseases and Human Health Summer Research Program; Nutramax PR:FUNDING_SOURCE Laboratories Veterinary Sciences, Inc., Lancaster, SC #STUDY ST:STUDY_TITLE Metabolomic profiles in healthy research cats receiving clindamycin with a ST:STUDY_TITLE synbiotic or a placebo: a randomized, controlled trial ST:STUDY_TYPE Double-blind randomized controlled trial ST:STUDY_SUMMARY Antibiotic-associated gastrointestinal signs (AAGS) occur commonly in cats. ST:STUDY_SUMMARY Co-administration of synbiotics is associated with decreased AAGS in people, ST:STUDY_SUMMARY potentially due to stabilization of the fecal microbiome and metabolome. The ST:STUDY_SUMMARY purpose of this double-blinded randomized-controlled trial was to compare AAGS ST:STUDY_SUMMARY and the fecal microbiome and metabolome between healthy cats that received ST:STUDY_SUMMARY clindamycin with a placebo or synbiotic. Methods. 16 healthy domestic shorthair ST:STUDY_SUMMARY cats from a research colony were randomized to receive 150 mg clindamycin with ST:STUDY_SUMMARY either a placebo (8 cats) or commercially-available synbiotic (8 cats) once ST:STUDY_SUMMARY daily for 21 days with reevaluation 603 days thereafter. All cats ate the same ST:STUDY_SUMMARY diet. Food consumption, vomiting, and fecal score were recorded. Fecal samples ST:STUDY_SUMMARY were collected daily on the last 3 days of baseline (days 5-7), treatment ST:STUDY_SUMMARY (26-28), and recovery (631-633). Sequencing of 16S rRNA genes and gas ST:STUDY_SUMMARY chromatography time-of-flight mass spectrometry was performed. Clinical signs, ST:STUDY_SUMMARY alpha and beta diversity metrics, dysbiosis indices, proportions of bacteria ST:STUDY_SUMMARY groups, and metabolite profiles were compared between treatment groups using ST:STUDY_SUMMARY repeated measures ANOVAs. Fecal metabolite pathway analysis was performed. ST:STUDY_SUMMARY P<0.05 was considered significant. The Benjamini & Hochberg’s False Discovery ST:STUDY_SUMMARY Rate was used to adjust for multiple comparisons. Results. Median age was 6 and ST:STUDY_SUMMARY 5 years, respectively, for cats in the placebo and synbiotic groups. Hyporexia, ST:STUDY_SUMMARY vomiting, diarrhea, or some combination therein were induced in all cats. Though ST:STUDY_SUMMARY vomiting was less in cats receiving a synbiotic, the difference was not ST:STUDY_SUMMARY statistically significant. Bacterial diversity decreased significantly on days ST:STUDY_SUMMARY 26-28 in both treatment groups. Decreases in Actinobacteria (Bifidobacterium, ST:STUDY_SUMMARY Collinsella, Slackia), Bacteriodetes (Bacteroides), Lachnospiraceae (Blautia, ST:STUDY_SUMMARY Coprococcus, Roseburia), Ruminococcaceae (Faecilobacterium, Ruminococcus), and ST:STUDY_SUMMARY Erysipelotrichaceae (Bulleidia, [Eubacterium]) and increases in Clostridiaceae ST:STUDY_SUMMARY (Clostridium) and Proteobacteria (Aeromonadales, Enterobacteriaceae) occurred in ST:STUDY_SUMMARY both treatment groups, with incomplete normalization by days 631-633. ST:STUDY_SUMMARY Derangements in short-chain fatty acid, bile acid, indole, sphingolipid, benzoic ST:STUDY_SUMMARY acid, cinnaminic acid, and polyamine profiles also occurred, some of which ST:STUDY_SUMMARY persisted through the terminal sampling timepoint and differed between treatment ST:STUDY_SUMMARY groups. Discussion. Cats administered clindamycin commonly develop AAGS, as well ST:STUDY_SUMMARY as short- and long-term dysbiosis and alterations in fecal metabolites. Despite ST:STUDY_SUMMARY a lack of differences in clinical signs between treatment groups, significant ST:STUDY_SUMMARY differences in their fecal metabolomic profiles were identified. Further ST:STUDY_SUMMARY investigation is warranted to determine whether antibiotic-induced dysbiosis is ST:STUDY_SUMMARY associated with an increased risk of future AAGS or metabolic diseases in cats ST:STUDY_SUMMARY and whether synbiotic administration ameliorates this risk. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 16 subjects/3 timepoints/43 samples ST:STUDY_COMMENTS Samples from 5 cats (4 placebo, 1 synbiotic) were not available at the second ST:STUDY_COMMENTS timepoint due to withdrawal from treatment due to severity of gastrointestinal ST:STUDY_COMMENTS signs. Genomic DNA was extracted from 100 mg of feces from each pooled sample ST:STUDY_COMMENTS using a commercially available kit (PowerSoil®, Mo Bio, Carlsbad, CA USA) ST:STUDY_COMMENTS according to manufacturer’s protocol for a total of 11 pooled samples. #SUBJECT SU:SUBJECT_TYPE Other SU:SUBJECT_SPECIES Felis catus SU:TAXONOMY_ID 1758 SU:AGE_OR_AGE_RANGE 5-10 years SU:WEIGHT_OR_WEIGHT_RANGE 3.3-6.2 kg SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Altesse_P1_1_002 160720cOEsa02_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Altesse_P1_2_017 160719cOEsa46_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Altesse_P2_1_029 160719cOEsa28_1 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Bonbon_P1_1_016 160720cOEsa03_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Bonbon_P1_2_027 160719cOEsa41_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Bonbon_P2_1_043 160719cOEsa49_1 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Buckbeak_P1_1_011 160718cOEsa49_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Buckbeak_P1_2_023 160720cOEsa06_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Buckbeak_P2_1_038 160718cOEsa16_1 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Chaton_P1_1_003 160718cOEsa17_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Chaton_P2_1_030 160719cOEsa45_1 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Clove_P1_1_005 160718cOEsa27_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Clove_P2_1_032 160719cOEsa38_1 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Curry_P1_1_004 160719cOEsa32_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Curry_P2_1_031 160719cOEsa22_1 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Darth_P1_1_008 160719cOEsa33_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Darth_P1_2_020 160719cOEsa26_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Darth_P2_1_035 160718cOEsa48_1 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Draco_P1_1_013 160719cOEsa40_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Draco_P1_2_025 160719cOEsa25_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Draco_P2_1_040 160718cOEsa42_1 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Hagrid_P1_1_014 160719cOEsa01_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Hagrid_P1_2_026 160718cOEsa36_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Hagrid_P2_1_041 160718cOEsa37_1 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Jouer_P1_1_009 160720cOEsa08_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Jouer_P1_2_021 160718cOEsa47_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Jouer_P2_1_036 160720cOEsa01_1 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Krum_P1_1_006 160719cOEsa31_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Krum_P1_2_018 160719cOEsa48_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Krum_P2_1_033 160718cOEsa08_1 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Little Bit_P1_1_010 160718cOEsa43_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Little Bit_P1_2_022 160719cOEsa18_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):10 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Little Bit_P2_1_037 160718cOEsa32_1 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luke_P1_1_007 160718cOEsa11_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luke_P1_2_019 160719cOEsa08_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luke_P2_1_034 160718cOEsa30_1 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Neville_P1_1_012 160719cOEsa39_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Neville_P1_2_024 160719cOEsa05_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Neville_P2_1_039 160718cOEsa23_1 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Voldemort_P1_1_015 160719cOEsa34_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Voldemort_P2_1_042 160719cOEsa23_1 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Yoda_P1_1_001 160718cOEsa12_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Yoda_P2_1_028 160719cOEsa21_1 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-10 160720cOEsa10_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-12 160720cOEsa14_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-13 160720cOEsa17_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-14 160720cOEsa16_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-2 160720cOEsa18_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-3 160720cOEsa19_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-4 160720cOEsa15_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-5 160720cOEsa09_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-6 160720cOEsa12_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-7 160720cOEsa11_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-9 160720cOEsa13_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- species=cat; organ=stool #COLLECTION CO:COLLECTION_SUMMARY First-morning naturally-voided feces were collected daily on the last 3 days of CO:COLLECTION_SUMMARY baseline (days 5-7), treatment (26-28), and recovery (68-70) CO:SAMPLE_TYPE Feces CO:COLLECTION_METHOD Natural voiding CO:COLLECTION_FREQUENCY Daily CO:COLLECTION_DURATION 3 days of each time period CO:VOLUMEORAMOUNT_COLLECTED 1 gm CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS 2 mL screw cap polypropylene vials CO:STORAGE_VIALS 2 mL screw cap polypropylene vials CO:COLLECTION_TUBE_TEMP Room temperature CO:ADDITIVES None #TREATMENT TR:TREATMENT_SUMMARY The placebo treatment group was administered Clindamycin orally with a placebo TR:TREATMENT_SUMMARY once daily for 21 days with reevaluation 603 days thereafter. The synbiotic TR:TREATMENT_SUMMARY treatment group was administered Clindamycin orally with a TR:TREATMENT_SUMMARY commercially-available synbiotic (Proviable DC) once daily for 21 days with TR:TREATMENT_SUMMARY reevaluation 603 days thereafter. TR:TREATMENT_COMPOUND Clindamycin, placebo (Placebo treatment group); Clindamycin, Proviable DC TR:TREATMENT_COMPOUND (Synbiotic treatment group) TR:TREATMENT_ROUTE PO TR:TREATMENT_DOSE 75 mg, 2 capsules TR:TREATMENT_DOSEVOLUME 21 days #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were immediately frozen and remained in storage at -80ºC pending SP:SAMPLEPREP_SUMMARY completion of data collection. Samples for each cat from each timepoint were SP:SAMPLEPREP_SUMMARY combined directly prior to sample analysis to generate pooled samples for SP:SAMPLEPREP_SUMMARY analysis. Genomic DNA was extracted from 100 mg of feces from each pooled sample SP:SAMPLEPREP_SUMMARY using a commercially available kit (PowerSoil®, Mo Bio, Carlsbad, CA USA) SP:SAMPLEPREP_SUMMARY according to manufacturer’s protocol. 10 mg of lyophilized feces from each SP:SAMPLEPREP_SUMMARY pooled sample were used for metabolomic analyses. SP:PROCESSING_METHOD Lyophilization #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus 4D 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:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C/s CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230°C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION Chromatof AN:DATA_FORMAT .netcdf #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:SCAN_RANGE_MOVERZ 85-500 MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 80-500 Da MS:SKIMMER_VOLTAGE 1850 MS:MS_RESULTS_FILE ST000981_AN001607_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples 160718cOEsa12_1 160720cOEsa02_1 160718cOEsa17_1 160719cOEsa32_1 160718cOEsa27_1 160719cOEsa31_1 160718cOEsa11_1 160719cOEsa33_1 160720cOEsa08_1 160718cOEsa43_1 160718cOEsa49_1 160719cOEsa39_1 160719cOEsa40_1 160719cOEsa01_1 160719cOEsa34_1 160720cOEsa03_1 160719cOEsa46_1 160719cOEsa48_1 160719cOEsa08_1 160719cOEsa26_1 160718cOEsa47_1 160719cOEsa18_1 160720cOEsa06_1 160719cOEsa05_1 160719cOEsa25_1 160718cOEsa36_1 160719cOEsa41_1 160719cOEsa21_1 160719cOEsa28_1 160719cOEsa45_1 160719cOEsa22_1 160719cOEsa38_1 160718cOEsa08_1 160718cOEsa30_1 160718cOEsa48_1 160720cOEsa01_1 160718cOEsa32_1 160718cOEsa16_1 160718cOEsa23_1 160718cOEsa42_1 160718cOEsa37_1 160719cOEsa23_1 160719cOEsa49_1 160720cOEsa09_1 160720cOEsa10_1 160720cOEsa11_1 160720cOEsa12_1 160720cOEsa13_1 160720cOEsa14_1 160720cOEsa15_1 160720cOEsa16_1 160720cOEsa17_1 160720cOEsa18_1 160720cOEsa19_1 Factors Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):7 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):5 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):10 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):7 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- xylulose NIST 15751 2730 5447 1508 5278 2363 2580 3415 5969 465 3185 285 1945 4846 621 3786 9407 2989 8104 7234 5380 676 647 4132 1206 3493 6827 379 6814 3551 1495 5553 539 3296 2604 1728 2608 1551 733 2782 1807 126 802 3223 4838 4526 4174 5112 2686 1034 4917 4214 3901 4828 xylose 952552 150091 426134 44891 692318 241265 186696 232430 391022 35004 79819 32879 230226 449322 60334 147592 184226 58197 54933 36560 58984 52135 38781 23803 196646 665427 77542 36571 656758 313592 96877 451185 19377 100386 138037 194684 173388 120936 26021 288578 171094 25460 47196 464895 498422 481031 447498 486916 459656 5538 521059 497778 533727 478665 xylonic acid isomer 1324 940 453 621 1359 251 1639 1175 1512 3126 5446 617 828 670 202 1178 829 952 839 948 517 1252 1119 723 1886 2010 779 149 577 348 1480 389 1275 1305 742 953 330 595 242 1586 937 105 1547 1038 917 976 905 579 450 160 780 834 771 648 xylitol 1463 5883 2912 2440 7244 1602 5221 7854 2792 1778 1825 1154 1749 2824 1437 9225 9068 2700 2923 2212 4877 3651 1488 5803 2275 1601 7067 1446 7484 5968 2062 10459 4986 17548 14376 5732 6655 1873 4158 3702 12302 733 2486 2776 3005 2669 1779 1611 3614 4949 3653 4453 434 4267 xanthine 10051 4796 22077 27686 62405 22444 2478 7619 16117 5741 28034 13170 13386 19367 14636 7219 237 4704 1211 329 1765 3035 5079 3892 3643 2851 331 10427 562 9625 12315 8273 17075 1072 957 3054 6550 13218 5442 24151 8284 2319 6946 13341 14966 14848 12744 13497 14950 241 17615 15137 16879 16026 vanillic acid 3256 1918 1794 1258 4688 3326 1659 2340 1622 898 484 245 349 1847 452 2198 460 1891 1019 300 793 2610 848 552 2309 2622 321 353 1712 2462 376 3285 2742 716 1483 2906 938 247 785 970 2153 152 273 1533 1831 1169 1663 1724 1612 176 1392 1642 1885 1520 valine 280864 511568 523193 568352 361590 234359 209002 561097 427556 518451 128929 580943 431427 440981 398668 331087 165143 133982 185520 234967 107648 138563 71800 220954 103526 51862 182760 801602 364171 269541 692787 310478 449153 334041 291084 293863 515744 546229 526229 441091 434329 549451 609491 379326 377563 390402 383995 305952 307998 382474 337206 303947 339671 426388 urocanic acid 580 1354 3818 821 479 909 697 2819 2151 391 838 2503 2887 2194 465 1804 118 166 303 70 80 1673 201 111 109 245 221 2426 218 4251 2430 2057 3542 860 849 225 3145 182 1691 3123 2749 2059 749 1916 2265 2132 1654 1277 2219 179 2422 2129 2546 2192 uridine 6559 1117 6625 4838 12525 6994 2113 1510 1526 1565 3106 1442 2164 17707 2291 1022 2128 2551 2124 2194 3402 8848 11877 3847 14077 3404 6462 8308 1897 675 5404 3000 1718 1940 2911 2337 1575 2013 754 7620 3566 2439 1933 2421 2698 2081 2203 2099 2524 448 2562 2667 2870 2715 uric acid 679 2763 2159 10572 1840 226 359 1888 1452 1386 3066 1057 2561 4372 1541 8276 289 818 114 934 99 346 225 137 132 167 1306 764 319 240 1085 169 1367 482 509 155 632 1894 1519 1268 844 284 4061 1057 1064 1008 1032 915 1009 4695 1145 1052 1173 913 urea 688168 569777 397062 431115 7603 8826 1144344 464804 10707 108569 4695 4676 22561 134185 663336 493794 406501 754272 461250 394011 451930 651118 293813 376288 156749 439517 777638 243308 7114 13480 10732 3422 383076 103097 4953 545254 4792 4851 356070 3626 123386 445038 898314 353676 392463 310046 318745 448216 38559 1021936 59893 99415 465808 361048 uracil 31623 50322 77831 65325 138994 37186 12248 24862 63515 23675 67704 36544 52731 62732 49155 27434 6220 11246 8907 2059 14293 9940 54705 8616 59768 53005 1705 27318 19215 45075 42514 26029 72401 25287 18333 25415 31105 45241 49924 56598 32961 17075 41322 44103 46378 45121 40078 43598 41442 501 50847 46291 48292 42260 UDP-glucuronic acid 7892 956 3097 2142 3859 3891 6490 2686 1542 613 813 165 2485 2965 441 1120 6413 1201 5127 6522 6317 926 575 2943 3617 5241 8749 1305 2887 2348 2482 3465 1684 1770 3629 5393 1017 433 566 3371 3354 68 2187 4199 2620 1398 2990 1434 2454 135 1526 1343 3396 1285 tyrosol 1379 2740 967 2118 901 1187 921 575 1762 2270 2699 1874 1318 932 3629 1279 85 999 325 196 149 5071 3887 133 2826 2331 593 6316 169 2096 7633 2011 1348 205 184 474 865 12573 2355 2227 2610 28303 631 1347 1287 1288 1200 1255 1273 75 653 1263 938 1160 tyrosine 139069 304415 232117 442389 264971 127581 154927 529072 212528 159420 127915 284364 386329 288457 158597 345162 33178 57851 51828 16446 46449 179249 77931 32645 86454 90939 30466 503804 351601 193458 304044 557681 310473 476611 417788 254611 350928 400562 128258 160180 402890 267188 305077 244026 212978 247499 280214 274641 293905 101524 308235 302157 322936 208067 tyramine 627609 335397 579064 174793 453334 715116 472761 17483 580659 1013652 481051 406070 175343 226545 431158 88633 632465 1297191 549344 641361 508080 1566120 304749 627680 485585 824016 540316 334577 58706 788670 710098 274022 656465 120943 55215 264860 53630 130296 861611 552021 50641 272899 471798 271193 155569 289362 254246 213905 257040 53694 213585 257449 264641 265952 tryptophan 213923 65406 212494 122945 369851 469614 13162 360878 54189 309136 26581 99084 114687 131378 34635 201196 123898 14088 168108 158564 109741 35356 12388 152378 14363 11260 159124 136460 8923 349720 74229 250748 35537 127000 185267 4930 216876 78093 70547 238630 275434 56966 124468 128743 142442 127156 147034 152793 149350 99381 138663 149010 143303 113939 trans-4-hydroxyproline 9649 12276 8402 4823 14427 25907 7907 15947 14917 10263 10273 7935 1830 8814 2420 4438 9199 21688 6464 6179 7643 12835 10119 14121 29434 39329 11276 4486 11592 6729 4412 6927 15261 14032 9861 11517 21386 11544 12938 20664 38188 3750 10261 16904 16223 17407 16226 15204 14894 24344 14381 15330 11790 15460 tocopherol alpha- 337035 331050 68 346678 218828 328343 250327 210987 214304 378248 108344 111636 306726 305943 437774 265790 116849 258852 151172 120586 199964 689879 99584 23167 354149 568871 141722 123251 173628 237161 319070 244735 296355 205724 273768 294560 630377 63838 50130 386026 332020 310443 193343 217284 194615 175827 191077 201259 191523 6018 196053 194677 213258 178023 tocopherol beta- 372 370 62 775 315 492 402 275 273 613 933 526 949 1062 596 350 200 497 185 142 183 1433 418 114 725 1038 274 357 267 533 669 503 150 325 369 276 826 615 423 690 481 266 187 421 409 443 307 348 436 94 422 385 449 354 tocopherol gamma- 8277 8079 338 26204 20074 26275 7065 5220 5189 17505 25387 17431 24238 29784 20989 5464 4708 21532 4259 3674 4769 47885 17098 5787 27549 44844 3475 12360 3728 22164 26383 22595 21805 3958 5098 4777 29450 27054 21967 26859 36973 8045 3023 13755 11893 11932 12633 12227 12219 201 13052 12004 12995 11110 tocopherol delta- 3736 2677 2919 7231 5375 6989 2937 1405 2347 7065 10757 4680 5705 8522 5996 3023 1783 4994 2830 1505 1016 23281 7644 2284 7727 10923 1122 2861 1932 5536 6915 5960 5166 2036 3066 2923 11394 10160 9228 6623 9128 3831 1766 3990 4264 2371 4932 4489 4632 69 4704 3609 4574 4570 tocopherol acetate 41779 59876 2622 54964 39071 40021 34994 24100 12604 11034 26225 41937 80080 75164 75825 22069 36869 45961 27068 16482 35578 14252 28665 6493 56690 97885 30645 62986 53168 74703 86462 71298 33479 29186 41651 58630 7002 16744 11976 52522 159405 70847 32270 45120 38239 39001 40363 39796 39661 185 39951 37447 41228 39645 thymine 18266 14003 18958 7157 31150 14915 5203 2690 18593 7208 26664 14754 13634 21253 18265 9491 3700 6410 5555 2207 6339 8420 18346 2309 18803 18573 3647 8256 6995 9842 15976 4193 9065 8643 5425 10437 8660 19961 21437 23000 8020 7728 10010 12373 12297 12802 10105 10507 10641 407 13396 11751 12502 12217 thymidine 7861 9303 5635 5245 3711 8444 2998 5461 1989 723 454 424 854 6828 1896 8307 546 1256 244 199 566 2111 9591 262 6315 1849 398 5448 158 2236 3527 1294 2773 454 110 3663 1435 3992 2914 3766 242 3252 504 1701 1083 1532 858 397 429 163 512 745 854 1672 threonine 75291 75490 122781 66331 67526 60866 72412 96259 114094 55723 23471 78249 70263 73445 21273 62238 62665 23264 54812 70312 53058 26322 17170 66635 23917 16553 63492 66230 197788 108021 65450 78997 110177 197021 213970 161800 203617 94690 77728 85693 124836 39842 250536 75401 71845 77753 65609 75287 78292 50858 90946 86581 81099 72463 threonic acid 729 1483 562 1757 437 165 903 2926 407 299 263 39 174 279 329 3190 660 658 661 220 474 507 171 727 269 275 479 171 888 146 127 189 648 1006 760 757 294 80 454 94 420 238 1656 473 764 764 561 679 729 5400 879 741 999 754 threitol 4944 3756 2390 2240 2054 3294 5408 5709 2040 746 89 88 632 1716 6189 4913 1198 2245 844 567 1852 4515 2478 740 4952 3119 1362 786 3586 1092 758 2342 6007 7078 3273 7861 876 958 115 1595 2112 6531 5533 2183 2360 2456 2102 2409 2286 583 2580 2469 2534 2277 taurine 8521 32048 1656 83791 7307 13171 9708 46525 499 1254 496 435 655 5066 15079 31857 566 22643 1238 658 326 788 81065 1402 61855 3532 3185 22653 297 1078 7917 3032 21638 722 740 5259 394 4105 4651 364 3550 1222 3681 2290 3104 2149 7530 1461 2166 260 3799 2967 4668 2852 tagatose 763 762 367 77 413 111 831 1702 1333 454 142 143 81 402 90 1220 1443 477 504 851 331 602 216 479 568 376 614 167 1717 92 257 101 236 365 1107 836 256 113 151 226 394 57 235 616 642 704 687 735 865 166 769 702 1058 627 sucrose 732 362 262 214 88 156 700 314 334 20 210 143 124 651 38 2207 14664 789 15323 8958 4156 1110 523 1371 433 1905 22932 14 48 387 151 194 548 70195 1139 1289 14 54 642 244 500 41 159 2824 3150 2684 2477 2586 2798 144 2895 2592 2824 2616 succinic acid 64135 9874 31272 1935 33299 121286 390402 69916 31540 2547 1653 998 1020 271563 747 16231 795120 299535 91206 21751 1147221 60085 8920 40189 29653 30337 52631 175775 674751 126553 2704 1166 260833 311600 667930 499866 287774 310901 95552 8535 619092 2113 525239 147447 148149 147534 129898 138262 134919 2006 163833 162568 167880 149345 stearic acid 565100 699109 465113 1004340 349371 729298 754852 558266 575182 795411 850263 1525617 1156918 765451 2010740 677216 898160 736336 821848 1583815 675558 1077341 1221227 1594737 865841 791253 719574 378163 746932 832965 536390 674622 660161 724654 844725 1602661 999257 869429 1338272 641623 680503 1693415 507515 667074 663167 615233 574879 630380 612305 649774 669663 687350 748603 604891 squalene 2471 2877 3006 12046 9490 12906 3571 1872 2829 7269 4207 5529 11506 18225 11943 2022 1806 6805 2758 2858 2218 32188 3397 1977 6447 9483 1248 4818 1087 9942 11839 7047 6018 1216 2156 2684 15542 1696 2806 7553 12195 3654 956 5122 4292 4546 4297 4713 3965 244 4831 3699 5296 5047 sorbitol 7687 5607 7625 4167 6596 9805 11458 13188 7996 1971 2794 1089 1103 13972 1779 13527 9156 12258 46526 22574 36299 15905 19015 28405 10204 10609 9481 4636 106428 3875 2035 6786 6802 115689 64081 8669 6236 4875 4153 2900 6936 1333 41490 17893 20806 20220 19146 12025 15418 7388 18219 12733 20047 15616 sophorose 669 581 966 62 477 2777 5837 3249 702 141 566 179 116 4464 160 1532 23317 367 23332 24767 14699 691 195 9278 285 648 46389 216 59 434 300 712 759 4905 182 233 188 247 233 896 792 23 419 8099 7284 6927 7048 7210 7571 285 7676 6294 8184 7111 sinapinic acid 17790 3746 6757 808 3702 8479 14731 2937 623 655 1577 653 548 8342 547 2201 659 18874 16749 1406 838 58921 10989 9403 12297 26150 1877 1020 5851 5435 561 3407 3204 3062 4641 8550 2171 1687 2362 6711 4716 213 4335 4410 421 3586 3503 4472 3887 229 4033 4139 5173 3508 shikimic acid 4903 2180 5993 1580 4437 3844 3485 3358 2694 2115 2790 1319 1421 3328 2130 4875 1781 1969 2171 1553 456 6468 1989 1718 1628 2982 1671 1256 2535 2263 1077 3329 1995 3224 2521 3335 5758 1456 960 1341 2552 777 2783 3065 2943 3202 3022 2660 2686 1508 359 2965 3391 2695 serine 64302 142182 170708 121914 78717 44398 114225 120210 147703 83504 44686 104728 149991 79001 79389 76068 29397 41697 46028 41864 20724 39982 25890 36074 37720 18952 50024 122916 73996 94311 81019 50337 101993 86945 79367 79676 80563 89828 96231 62874 118068 115426 131009 101286 107907 97913 69738 112135 106163 134814 126450 118215 111798 88863 sarcosine 17691 6249 10480 2440 8140 11673 23981 7505 26867 6189 25452 1913 15021 15702 3605 7006 2518 17884 18229 3315 21373 4869 17975 10918 15545 22602 29416 3955 6021 11767 1297 15367 4306 24944 33366 12962 14565 11091 2999 9634 8453 4162 9117 11829 13672 14232 10928 14543 12123 132435 15399 20941 17138 15072 ribose 118895 84135 78455 73546 87032 39706 35761 57062 92932 11333 105242 46624 49286 83448 29754 71046 28362 32999 28527 23060 43025 12289 19853 14482 37043 54638 23957 11758 79792 58329 36646 88810 24446 38259 46045 18800 48661 50314 33623 71574 56526 2498 16764 54755 57957 59127 54513 59846 57506 14164 59273 55701 53657 54637 ribonic acid 2767 2324 889 1775 686 3349 1316 7541 780 380 168 147 233 1120 585 4430 2639 2801 1539 461 1697 4469 2664 1469 4408 2864 2512 406 2351 628 320 348 2568 2884 624 2011 708 377 541 702 3725 312 923 1477 1030 1490 1984 1709 1847 348 1860 1731 2428 1725 ribitol 7206 8796 12163 2261 19308 9115 641 24162 6698 2671 2871 1112 5803 7391 4792 24608 5872 8749 4518 2851 3310 34605 5613 5079 13464 15270 4042 3471 8821 4617 4662 4816 12646 10456 6210 12005 1331 2857 2039 8488 5850 1005 19282 8447 3892 8655 9532 3759 8753 925 9895 9417 10905 8317 raffinose 283 190 146 247 76 511 1034 162 56 347 132 22 63 365 57 257 117178 5095 60398 90170 55748 1770 238 143 361 887 153765 72 78 73 16 172 85 1120 187 908 322 44 123 360 516 886 119 19237 15599 16048 15389 16725 16137 357 15767 12333 16720 15836 pyruvic acid 23815 9977 11482 5855 1654 2350 11164 10857 8957 2808 3223 1904 2765 2086 2651 11084 22007 28235 18814 8720 30014 32689 2628 23441 4773 3028 19785 2106 3888 10505 3808 11434 4967 15629 17083 8129 1310 1048 6532 6751 3172 2289 7093 5262 5797 5189 1305 7742 7837 28613 8057 8360 8570 5509 putrescine 807494 555069 576913 188643 638825 1084643 608809 397582 748907 1451047 2741972 294222 399082 402088 7787 190334 66399 416065 194011 136331 226939 11840 354999 672670 82950 78756 47256 16170 352437 79762 725961 193154 257978 51659 191656 327280 107403 265204 114130 742246 49993 177938 306102 172440 197839 173270 186072 172877 180899 7231 183037 173459 172612 170364 pseudo uridine 14609 48696 18402 63244 7529 10564 23103 59271 15595 10119 32172 13977 13248 11431 23414 78634 2395 6613 5315 2993 4799 11002 11641 5764 3972 9869 5450 12478 3076 9904 10021 8963 25611 5889 3686 27640 8769 20752 21419 12632 13699 17356 28400 11796 5649 11608 9230 11702 11123 8444 11739 12345 9353 10529 propane-1,3-diol NIST 1505 218 2180 210 238 310 7900 194 429 190 653 265 334 516 373 161 4881 4203 2020 4370 5231 2725 3278 3463 1375 2642 6740 495 9274 936 505 1388 2004 16144 9940 6186 5228 560 1862 516 887 367 11753 2986 3743 2703 2741 4478 4247 1329 4492 4559 5221 2593 proline 88898 158632 98972 58442 110354 253061 90732 167396 130967 126171 60393 222734 120265 152797 112108 21874 35199 18656 27273 62711 31489 29008 26999 54521 29371 14884 57299 198692 224277 44685 185469 36265 152585 204988 135644 266571 300829 251679 80185 267728 310002 48288 211352 203349 169264 192712 190452 118027 126929 70996 114081 125210 126915 225706 piperidone 40306 20239 25601 25021 72369 78729 35296 5431 30916 58278 48399 8608 4747 111885 4282 635 265 2287 485 430 452 2839 3775 862 5492 1555 277 178299 467 28062 80256 52110 27567 1469 1195 832 26184 111627 70161 92127 47810 39998 6507 34524 25675 32965 36039 16862 21275 135 21834 17544 19301 36932 pipecolinic acid 1370 3846 1220 1212 2351 2819 2020 1591 1357 5198 6231 12059 2559 3889 6725 1166 977 1822 512 595 515 687 2724 576 3181 1820 859 2252 511 734 3834 2048 783 831 763 728 1373 2481 760 5700 1461 1069 1010 3159 2130 2693 2343 1629 1120 683 677 912 582 3531 pinitol 3432 2479 2453 177 684 270 12801 16783 2124 239 134 82 64 784 141 2222 6400 4945 26298 11890 234 395 1041 113047 1630 1984 14603 405 24026 1775 77 2514 2094 33787 40322 19844 395 1007 8679 155 991 99 21777 12702 12908 13020 11819 11907 12686 135 12774 12244 13801 10769 phytosphingosine 1109 1951 1957 3150 1103 1070 1472 2076 2424 2298 27621 18509 9855 1530 685 796 3348 1376 2823 2145 1184 1645 1257 2656 1077 4920 2973 820 748 2331 390 4502 1237 4111 4448 699 1491 13451 1582 972 1456 1819 848 2985 7452 2793 7245 8080 8159 476 4414 7416 7722 2885 p-hydroxylphenyllactic acid 5651 2363 2833 1076 2139 2716 8670 3315 780 730 694 476 483 3808 332 1268 3231 5234 3135 1372 4726 16911 6945 2862 6196 7470 2315 3039 31473 3883 3491 10850 19906 33947 25261 23731 42710 6502 10557 5234 16537 469 10556 6504 7376 7702 6682 3015 7384 577 7845 7806 6712 6734 phosphoethanolamine 433 758 766 1362 701 476 246 1358 701 185 486 169 805 361 216 420 97 213 87 117 84 292 129 141 207 357 90 456 117 136 311 75 508 83 131 145 81 100 126 158 299 367 181 207 265 269 302 173 232 533 383 189 290 307 phosphate 6632 35598 7045 42602 2697 4388 15469 6325 3956 2632 5007 6098 7165 2921 15000 8720 10760 20278 14194 13927 10537 26500 7777 12648 3857 8046 20396 7404 14204 5370 4874 3247 22602 8394 10254 37848 2385 4335 15198 3626 7086 12899 8025 1686 1796 1517 1495 2496 1426 125345 1649 1634 1839 1550 phenylethylamine 5958 4867 10632 269 2205 1666 13920 149 5721 60753 6877 3035 2115 3590 7307 1179 5753 18146 6717 9212 4366 7293 1083 9666 726 3191 5911 15118 1204 12671 17065 16982 7558 2066 659 2605 9099 2774 36081 13070 3513 272 7687 4197 4864 4403 4384 3326 4038 172 4813 3910 4231 3823 phenylalanine 112771 167173 190045 171797 179070 110967 78220 191973 178866 192241 79070 141061 171830 153886 84676 122085 86750 66031 121150 109332 96105 68095 34532 86642 29471 27980 72311 376036 100218 214087 206455 237050 188901 134112 130350 92177 225713 201109 164916 149812 187177 130587 158304 135101 148476 147339 128692 144598 139966 81198 151429 145910 146919 128841 phenylacetic acid 15520 11171 3737 14741 17538 40862 9453 7276 19565 23787 50800 37885 23869 27571 59387 1656 3348 12919 549 86 927 27629 43850 341 44851 26979 137 15431 219 11548 25473 6126 1253 1656 632 398 4535 53934 10270 18722 13650 63566 937 14537 14517 13950 9867 12425 13024 978 14429 13363 14315 12959 pentitol 449 164 301 344 531 353 284 328 344 83 62 44 132 425 141 176 504 1984 189 301 501 2470 371 752 2493 4632 331 219 1101 1017 343 297 1002 49 971 587 175 195 89 755 231 36 946 499 629 523 573 547 725 60 850 596 825 520 pentadecanoic acid 23378 22053 39128 96730 40806 27892 17767 21222 30460 40339 75890 68482 63020 93210 118284 19963 14747 5939 17510 15789 11086 10376 9721 10036 10089 11437 13001 7112 5710 11656 13775 12498 10644 8889 6064 10194 9384 13873 6254 15732 14795 46327 6110 27093 28365 28141 25932 26675 28463 31334 29916 27879 28575 27953 pelargonic acid 18367 13587 11064 8549 6353 7043 16234 2308 11656 5612 10730 13480 7795 8913 9981 1353 16240 15404 11172 11997 11820 31251 8873 8498 15997 33388 16302 11094 18196 12899 8986 10058 10130 18786 14442 23282 10835 10366 15795 11836 14668 8502 15241 12029 11258 12988 10761 16881 10805 44059 15928 8820 19580 8360 parabanic acid NIST 1539 12139 1107 7602 1401 1376 1991 14876 1948 1067 1292 1511 1437 1160 2823 23079 2104 3990 959 2691 623 3225 6639 1598 20570 6079 2533 3567 2408 1750 2219 1099 12963 1396 674 6518 2663 1360 4252 1100 3871 4887 4215 1206 1343 2017 2749 1001 1436 1511 3560 1462 14669 2879 pantothenic acid 2179 4036 3542 603 3261 3051 1174 4253 4561 3236 1089 994 1115 2049 226 2213 764 2194 842 687 800 1673 2821 479 2176 2769 188 1468 609 2701 1533 2915 1895 1106 917 1499 6599 4465 1741 2636 3940 159 1762 1435 1903 1778 1593 1450 2041 197 1972 2011 2221 1785 palmitoleic acid 1415 1480 1933 5111 2426 4092 1700 1518 2733 5844 4307 25130 20158 4802 59314 2306 3419 2482 4568 3366 906 4303 5380 1632 6091 1473 1540 1362 995 4516 1831 2500 2276 860 1291 1515 1768 1460 1049 3279 2616 38016 1099 4202 4321 4562 3711 4042 4388 1069 4685 4120 4612 4304 palmitic acid 76325 91940 77297 173704 63112 125667 110640 90524 113583 145821 152285 336983 260911 140421 641946 113643 227999 150366 190818 358924 114118 302929 211463 282228 221312 136346 126583 54435 110630 150102 81434 99291 110339 101889 135885 211287 176186 110144 212890 153629 116529 482436 84709 157103 153071 146858 134204 143883 147037 100167 144892 156514 168195 141165 palatinitol 1340 525 459 562 321 1762 2729 493 569 257 959 270 266 6772 143 485 15192 3928 2879 11675 6693 3705 561 8222 461 1191 18076 261 1402 251 480 626 79 349 111 2374 237 215 120 396 500 99 127 3550 3643 3923 3673 2531 4355 5999 3865 2526 4399 3431 oxoproline 326329 220438 136780 156969 165003 219028 186723 300123 101863 97573 56260 53235 81033 143472 66266 226898 294365 727638 392515 189679 216524 378795 1165512 373754 946200 1182053 366173 161464 693484 50264 132930 40990 661308 263569 428291 165105 109077 110889 318046 81090 205007 108211 314229 287942 302950 302406 294547 267978 285905 192339 307017 275684 300891 273627 orotic acid 1294 2707 1778 857 4072 7821 968 4105 2652 1121 965 5564 2438 6538 326 2620 220 299 103 158 261 561 966 105 334 412 110 506 496 1789 4099 1457 3224 919 711 1146 1110 1685 3242 4151 2557 225 440 1129 1014 1004 981 1014 1156 210 1455 1267 1477 1081 ornithine 10190 42630 32938 31391 34968 44368 12388 53552 18895 26645 72313 59421 43675 32696 13676 20713 99874 60453 83968 136768 105420 23321 69861 40464 83075 39208 52758 30407 111286 50383 31204 23571 17173 239485 131363 6129 118723 97214 36057 30331 84042 14342 12369 59589 68608 65886 68637 68787 69656 118274 66648 67244 64651 61447 oleic acid 36818 46947 49843 90879 38721 57870 51278 46272 59109 120991 62801 152270 151098 65379 315898 60621 56411 36568 73389 77772 41139 95016 54407 46999 71338 17496 40531 33357 34073 77235 29660 50537 39114 30313 48050 63320 61967 36784 46029 48222 44101 193852 31053 77868 74838 76860 67688 72681 72107 17794 72588 77788 84000 67850 oleamide NIST 3698 1450 3838 6131 1283 1140 4083 1259 4778 3652 11048 5559 8698 957 5234 4441 12590 3614 2259 3720 1894 2690 1887 6943 4198 2772 17550 912 12632 4237 542 4062 3700 5275 6863 5478 1520 4432 2159 2917 8113 5405 7685 4337 4683 4585 5571 4604 6142 1044 5810 5388 2991 4864 octadecylglycerol 5127 9178 4662 19597 3296 6971 3149 5925 9511 7024 20176 30710 15874 21380 36903 6219 4568 5150 7508 6455 7686 4463 2306 9260 3571 4367 7885 10526 2815 6921 10816 9167 6735 3337 3136 3040 8851 9760 21682 6451 9749 24326 2915 9676 8208 8865 8496 9638 8660 326 9424 9176 9245 8482 octadecanol 689 2252 469 2254 370 678 786 1220 1339 1047 3055 3274 2155 7283 13955 855 446 850 480 423 448 19001 2179 471 5210 4196 719 379 871 439 1181 594 558 620 578 682 854 1566 1527 619 818 4917 498 1678 1550 1473 884 1428 1170 1276 1645 1416 1979 1534 O-acetylserine 1719 316 1319 197 826 755 1077 323 480 139 193 153 384 1653 303 263 905 1109 1097 569 718 792 289 462 778 766 715 583 599 351 495 664 489 706 509 449 3107 604 334 1034 887 199 214 640 875 448 413 532 433 97 399 617 651 775 norvaline 5480 4374 2523 1270 12130 29304 2776 7965 9336 5094 815 2513 696 12135 6072 769 605 1885 1749 463 396 4530 677 289 1012 1827 1233 82664 2022 12634 23276 91032 2321 515 854 1205 2143 2376 6333 3796 5741 1579 2656 6039 6176 5273 3494 4624 4119 1787 4852 4230 4946 7446 norleucine 2604 1777 661 597 12427 11704 1474 4515 2155 2418 185 1245 434 5862 1348 14867 4444 314 130 136 6284 458 378 92 357 367 141 666 4090 348 582 1772 763 223 4716 13041 460 1054 835 434 1155 318 3097 1600 1479 1646 1743 989 1046 257 1201 1103 1295 1922 nonadecanoic acid 3430 3641 3120 4645 3043 3537 4070 1077 3632 1958 5277 5068 3976 3004 7970 1748 3648 4703 2257 7526 1793 2513 3595 5106 3031 3535 976 1565 3056 3713 2095 1586 3004 2951 3131 4720 2777 2688 3678 2813 2215 6791 3302 3927 3843 3868 3487 3415 958 1523 4126 3579 4270 3629 N-methylalanine 52292 55564 62022 75124 98210 51194 25080 68705 70539 166262 61244 129116 106351 144984 148028 16418 2743 78821 42966 15884 20583 33642 7468 63860 14187 11771 4320 241196 3193 71935 193945 168970 126742 5236 7311 3955 12805 5229 99489 65772 21752 173467 17132 61815 56788 57387 58519 47798 48338 20655 50336 45825 51156 66998 nicotinic acid 30478 25416 31097 8399 37799 29367 16444 10028 30442 16862 11737 9425 9955 26439 3291 6175 6287 12797 10626 6084 6488 7885 13512 5821 22912 20632 5967 13161 18615 24376 13739 24086 25521 13616 15834 11580 23542 11263 11791 29140 34060 1103 21039 20071 19948 18182 15993 18406 17797 339 18797 19746 20294 19207 N-acetylputrescine 4676 9062 6383 2175 3361 3806 2873 8832 3739 13445 41711 7330 10840 3959 1732 3799 16407 12201 9290 23977 13062 4210 3401 1196 11273 8920 11896 2427 655 20865 7756 8602 2376 58270 27127 1573 57018 17589 7388 7547 23971 5189 2816 2003 3085 1970 1571 1480 1620 16900 2398 2585 2643 2814 N-acetylornithine 1029 989 1452 351 2839 1300 1153 1390 1663 1028 7208 1928 1483 1205 734 456 291 1000 387 240 407 1423 2788 1632 1593 1738 178 658 1999 2784 1065 2720 803 5301 2066 696 4287 6682 2214 1376 1781 6395 1114 2009 2491 2300 2492 2211 2216 329 2536 2152 2580 2177 N-acetylglutamate 398 894 334 632 558 1009 661 755 761 438 223 144 364 735 197 1126 218 532 155 102 338 650 1664 205 1789 773 222 894 179 294 980 351 3350 1466 1080 968 518 379 1358 458 580 154 405 526 371 371 313 465 437 147 418 450 503 356 N-acetyl-D-mannosamine 10897 9203 20547 6336 22532 23052 8774 12854 30790 1176 10384 3738 8788 16935 3086 9167 4441 14445 26191 23216 8358 1814 941 25211 14136 12867 1885 4181 12795 36692 6044 27303 34237 24661 18475 16182 2213 3926 4968 24290 18565 1836 14392 18860 18665 19481 15607 17630 18224 7629 19624 18140 19616 18118 n-acetyl-d-hexosamine 3424 2348 3411 2809 2370 5606 5675 4443 3121 607 823 870 553 3338 595 4839 4090 898 2000 10231 2893 10041 1459 6707 1772 2874 10588 698 1306 3255 1021 5031 1479 9666 1434 3439 3331 877 618 2068 2206 229 1703 3109 3429 3520 3526 3354 3410 523 3604 3359 3329 3768 N-acetyl-D-galactosamine 34434 25296 51065 25715 38911 36526 13282 43402 73010 6340 32193 11702 35004 41473 13006 14901 2099 5831 5390 7984 7958 5298 2114 2515 17683 30972 2570 11503 7341 44224 18250 43855 21780 21324 10009 18611 8631 13496 13621 44539 42526 4536 6040 28901 37280 37068 32542 33332 35639 436 36755 34412 39243 34029 N-acetylaspartic acid 17287 16165 9096 2545 12685 4070 7844 8944 5725 2758 1460 468 385 4054 458 3350 702 696 1793 534 2049 2831 937 2846 1375 4386 928 2252 5086 4411 1268 4826 10046 4593 4156 4279 2492 1562 3958 3851 4645 198 4071 6802 7386 7001 6148 6970 7041 693 6825 6622 6902 6357 myristic acid 1947 2370 2472 5325 2312 2650 2061 2018 3550 3429 7897 16659 13736 6214 32007 2323 4007 4156 4601 4733 2627 5488 7252 3342 8682 6383 2609 2278 2517 6146 3606 3914 3581 2525 2858 3249 3583 3372 3999 4278 3282 20683 2335 4673 3369 4264 4198 4238 4547 8309 4249 4614 4787 3767 myo-inositol 13904 12582 37122 7457 7893 9829 29121 21700 10593 5630 1839 1576 3862 11717 6681 16614 14858 23878 75455 68742 4215 3698 1348 101536 1619 2298 6312 12488 36835 17738 1720 27956 97357 50022 71466 45405 7531 3741 5565 2494 7010 3706 47169 35884 36334 34845 32188 33631 33013 58929 35643 31949 35964 30699 monomyristin 94 109 258 883 499 597 160 168 115 254 265 611 953 576 530 100 153 201 222 166 110 572 87 104 428 206 182 366 131 1322 109 503 707 149 383 193 581 232 99 317 695 253 201 855 849 682 692 701 666 107 761 684 841 152 methionine sulfoxide 9685 30389 15546 60493 19198 12838 6090 45203 18150 18707 11542 26331 40188 10425 22482 22447 3790 5559 8066 3618 3761 8932 7177 3766 12807 8687 2118 22014 15038 16920 21008 15470 24816 16390 7929 6003 20850 21229 13563 12517 20248 26622 9663 22811 26971 25609 29162 26224 24734 4031 29486 24707 39994 22918 methionine 34130 60538 70197 50512 84112 71773 17681 83220 42596 65804 11606 70473 48191 65270 30060 46592 13653 25722 18036 12394 13928 23995 19808 21783 22036 15335 8339 52722 26076 28999 80215 41165 60724 25455 20355 12060 34408 102264 40070 62360 66101 24545 47197 31636 30097 32545 35733 23986 23644 10268 23397 21992 19714 33727 methanolphosphate 99 949 91 567 80 753 115 199 1110 619 1712 1055 690 802 1233 174 1300 1285 1164 1092 1267 2580 1384 811 375 285 1698 601 1315 1079 553 984 96 120 1438 1385 141 153 76 998 73 1253 1336 126 192 136 94 986 1010 4482 888 827 1233 950 melibiose 46 46 105 17 50 505 1045 118 15 42 125 47 34 1161 19 142 1352 357 985 5232 1560 97 61 2663 100 118 1411 23 30 1304 15 48 26 1836 59 44 51 50 172 35 37 30 0 411 1501 1589 1552 1972 665 107 753 741 1635 1372 melezitose 73 43 150 93 116 161 199 41 106 182 267 28 42 361 48 69 14966 1801 491 20611 19399 287 792 439 10651 4353 5400 27 191 18 19 159 41 1132 298 771 324 9 204 32 27 23 126 1228 1073 1092 1197 770 832 163 1078 858 1180 497 mannose 10498 6903 14075 12436 43274 36987 75498 14793 10533 2198 84148 5282 9715 61209 6900 6498 143469 52672 14196 1185843 1555487 24261 1402 911662 6795 36628 4674 5766 7213 33370 10222 50638 2742 16069 5334 42208 27243 14027 2777 36572 20938 2622 4581 155627 154857 153904 140934 149347 148652 119048 145536 144249 155094 139166 maltotriose 1379 2025 110 220 62 1481 3485 4101 633 129 291 96 100 991 97 10792 6244 2969 13705 4113 1907 2342 273 16006 1510 995 12810 329 113 312 467 38 3050 1092 121 588 256 155 204 711 1354 163 66 4606 1976 1956 1428 1672 1723 1404 2918 997 1944 3844 maltotriitol 382 162 161 33 41 1121 3232 1404 71 26 36 29 27 2432 39 497 3823 2949 2566 2754 1960 19 62 643 71 602 4745 51 47 33 34 34 96 965 104 213 163 57 76 36 103 45 24 1346 1213 1195 1004 1102 1070 116 961 781 3455 424 maltose 43022 81786 97291 2928 42498 154840 172895 211561 67407 9076 4744 3048 5644 84795 3235 342213 123535 10633 88407 76926 45786 4026 3284 33687 3987 4691 247470 10122 4142 13253 12545 13907 152459 65374 5568 7900 3033 3606 9842 21698 45546 2375 41820 77218 70118 68992 62325 74894 76864 3125 65956 62333 67298 63094 maltitol 239 280 566 168 278 323 948 232 647 85 155 48 55 1414 40 136 7544 793 1952 2184 1366 384 1036 751 832 1372 2673 108 154 194 740 561 64 583 317 852 150 262 88 842 328 46 348 1030 1746 784 1493 835 1525 1934 1297 611 1603 1589 malonic acid 468 342 212 903 266 410 499 211 228 231 420 294 294 349 163 95 132 206 184 65 168 563 386 188 313 491 135 193 130 245 364 174 158 109 142 227 307 375 248 303 304 77 122 171 205 114 132 161 119 53 142 51 181 103 malic acid 442 631 709 379 537 858 670 680 143 136 479 199 264 530 122 611 228 206 106 147 339 250 286 73 354 386 120 154 483 210 158 162 1937 325 391 334 476 537 352 480 1133 105 1105 460 404 313 322 377 428 2423 503 332 437 364 maleimide 1898 1172 2065 1252 1629 3039 2524 1230 1492 754 3946 2810 2221 1911 929 1085 2407 3934 2236 1802 1637 3066 7734 4913 3509 4259 2117 918 1549 2835 1462 1703 2080 2870 3470 1877 1238 3780 2094 3004 2864 1090 2080 2116 1883 1501 1764 1932 2202 10252 2932 2036 3073 1827 lyxose 65113 12586 27640 3785 241338 66192 14480 13392 118802 3159 25510 2974 17070 35673 4523 46273 15405 7061 4616 3964 6435 12893 1107 4178 67582 50046 6782 3421 226365 21206 6445 142166 6369 2376 9055 15084 57571 28609 6917 20675 12822 1266 738 33358 165750 159308 147329 35544 32462 1702 157244 149997 28942 32574 lyxitol 16609 25311 12918 17461 20392 10014 20166 50775 3251 6467 5143 3528 2519 9960 8151 48868 23475 18260 7478 9426 19308 11888 2656 12730 12707 5123 20823 7226 35578 6063 3239 4177 45735 78582 23045 32458 8674 1987 2145 2113 8044 4816 34821 14860 17739 18294 17649 18639 16880 2351 16074 14512 16850 13616 lysine 73634 149665 135480 110705 116383 61094 53280 245005 103404 83591 183360 246509 250269 219732 90432 116647 27326 33296 47095 19439 26214 11134 41558 86528 40669 43064 30863 78112 34120 129437 118745 249059 68867 166640 76949 34749 56409 213209 51550 52660 101002 35364 63298 111040 155091 124027 182800 137204 171147 76055 169659 170970 174415 125299 linolenic acid 6030 2701 27187 12061 29205 13854 24726 4179 13243 26154 13919 5902 69843 14759 59651 1730 19768 16657 32191 17453 9326 28207 9263 9379 16857 2556 15711 7909 1466 8867 3045 1541 4703 10988 10796 18421 17629 7440 9154 11131 10427 39082 13678 3280 4199 7489 1928 16443 3108 4203 4974 12486 37779 3693 linoleic acid 14512 9196 31325 66759 33510 19116 26276 16509 21446 26663 19507 43979 74905 34052 131170 19387 20761 19021 35026 26642 24418 28250 6285 9598 28445 9722 5463 25932 10094 42743 25191 30569 21833 12842 19921 20605 25608 8614 2203 28033 32961 73935 14237 43128 38578 40660 34831 37740 36246 1693 41183 39791 40533 30528 lignoceric acid 2975 5689 2999 6071 1388 2899 6018 3828 1191 1851 1498 3015 2447 5393 8201 4614 5087 3291 5917 9488 5071 6050 3270 4470 2731 596 3848 2016 3817 4668 2562 1645 2607 4104 3851 6622 3543 2007 4185 2992 1613 5346 2278 2059 1012 1633 1634 1780 1519 627 1915 1614 1743 1658 levoglucosan 1425 1138 429 1499 848 1085 1506 827 2906 166 61 193 182 1563 664 1085 1705 5100 957 535 802 1967 1506 4767 8500 6864 1351 212 435 2566 347 4896 878 1134 836 1383 71 1124 139 6521 509 511 1290 1463 1369 1410 829 1390 1297 0 1569 1530 1971 1270 leucine 351547 632516 630079 615465 429712 262569 323850 527409 390563 515898 109184 583630 468154 465800 447827 305765 234831 139897 185087 307417 108699 162810 67543 209350 106190 66628 214707 1162806 307402 248779 659123 281004 523083 350129 242027 355841 458610 571986 531527 464254 444870 575863 760321 433061 405103 439496 459753 277658 307447 226522 321018 300620 352890 512239 lanosterol 3872 1089 558 942 53 57 1104 1017 700 153 3821 1936 1042 2122 1807 1144 559 957 33 400 914 101 3082 14 36 2517 478 824 657 863 1057 9 1671 40 96 1332 205 2376 58 811 264 867 17 1332 1133 1067 1074 1060 1097 125 1174 42 1279 1143 lactose 5282 948 165 570 1140 4645 5591 2728 1551 128 545 394 1141 4527 220 7022 36222 1193 18336 20277 17636 991 627 5429 487 596 25149 75 105 144 220 125 541 112 410 123 79 127 36 1264 152 135 313 2829 2151 2443 911 2329 1986 185 2467 2019 2337 1913 lactic acid 381004 34803 554845 4279 6089 25134 1912722 13833 224210 7374 6471 4302 3129 8033 3182 6442 1103164 897705 1199654 990808 1319197 288190 19338 789976 32283 90131 1514659 15082 1166769 317471 4123 368265 578516 1481956 1692997 1067482 291145 4001 399977 85587 54165 2810 1057887 739558 752388 704277 675594 939543 881819 1140075 739417 675747 427353 696979 lactamide 452 150 652 49 62 104 1867 49 376 65 40 29 41 69 51 35 5441 2180 5282 7454 4881 773 119 6263 122 268 7820 77 11786 551 95 440 775 4787 7380 3013 437 20 622 202 172 48 3519 604 1004 625 761 1679 1703 2802 1880 1394 1525 911 ketohexose 763 762 367 235 420 612 244 1702 1333 132 257 69 120 402 90 787 393 477 504 874 403 602 362 479 568 108 629 175 860 258 231 373 236 402 187 156 256 155 110 434 367 57 231 482 779 704 687 550 795 172 845 737 1137 660 isothreonic acid 2857 4525 1656 7984 1230 1610 2946 9641 1143 1136 123 144 381 886 1181 10092 1654 1636 1160 407 1058 3634 1793 2678 2616 2661 1733 790 1061 463 217 426 3568 2133 822 2359 888 363 1527 401 1355 408 556 1584 1640 1624 1475 1159 1366 1639 1636 1636 2011 1528 isopentadecanoic acid 40489 30748 55592 126295 58602 42366 35292 25355 56797 86863 173882 137274 98127 85486 149391 44950 32810 49252 26776 27598 24276 10430 12033 25794 18883 34491 26049 18120 256801 4918 13906 18580 26190 78244 20131 22416 13383 8161 8889 4901 15408 116494 32637 46505 50945 51432 41358 47686 18653 9510 55458 51382 46127 49782 isomaltose 2932 1591 2263 500 845 11278 17462 4387 839 115 246 112 153 36924 269 4564 309657 6057 396691 288467 240097 2779 1559 141957 1124 2792 529690 354 1048 1202 370 2149 989 23830 645 3536 468 108 340 1110 928 183 636 106291 95867 101678 99796 102385 102660 752 100908 89484 98435 88237 isoleucine 237636 416702 470667 537925 295526 156059 146928 366150 379818 390809 110720 454643 434297 350388 286596 186553 106283 70000 135550 154899 99268 104461 30603 130426 43098 23970 92525 534667 202229 247908 531090 208593 365305 239160 218687 203031 375271 491168 389122 287781 346092 409966 391233 303802 305350 299760 273205 274368 255786 246682 294967 275162 281554 301838 inositol-4-monophosphate 512 747 715 4918 599 413 201 1030 323 811 598 738 1196 163 1839 1640 146 411 170 322 136 332 242 288 122 658 136 204 123 278 492 177 879 102 61 149 408 479 494 126 418 1533 110 186 218 195 214 170 156 100 202 189 275 149 inosine 280 897 2594 115 583 306 251 476 130 148 1224 169 1821 2008 1010 759 3823 1744 6445 2182 1582 1032 557 4078 1245 344 1981 421 50 75 58 55 539 82 49 262 29 146 32 323 83 727 58 685 572 261 531 706 716 2968 580 781 563 355 indole-3-lactate 111488 86243 119114 91124 224874 174821 72690 109199 124966 119259 453636 146971 137287 173354 33221 131844 36764 102119 13271 16772 52946 75418 132340 44683 76864 184909 49034 80574 87141 167366 174489 188639 65124 134430 100407 90003 226012 338952 150809 173939 204941 1430 112091 88708 84830 83973 76556 83077 80490 2091 79888 81394 12044 7174 indole-3-acetate 11044 35324 12140 26268 29523 20430 10300 22789 19609 19212 18489 8158 12216 10317 7488 19356 1399 5408 2741 1176 2331 4562 32660 1212 37899 16894 1627 18987 1881 18946 19468 19536 8584 2597 3010 4959 19255 26936 22444 26096 27219 1648 5372 14541 16117 15084 14752 13998 14488 480 16308 15222 16225 14511 hypoxanthine 24441 11110 45887 34084 80297 47256 7268 4611 25851 11669 53041 18341 34791 41467 26292 15413 10554 18234 4935 2035 12538 3687 9408 9416 16833 13990 8387 17883 25605 30095 28731 20624 28959 18172 11961 11530 19405 14817 38175 54891 25271 9838 33105 11813 29325 29959 25794 28923 28060 567 31403 29015 30399 26614 hydroxylamine 121371 141211 85360 93089 50526 25328 103471 86033 93271 24440 52479 36157 56729 42871 102112 122922 103322 92361 55304 66643 43086 274262 110345 27516 71665 236536 110496 61809 76582 69265 70708 40898 96848 96079 45701 115474 112441 90568 153526 30682 107979 134176 91745 55417 86096 67121 65712 39888 48451 169869 66973 50174 21854 64047 hydrocinnamic acid 4335 10653 13636 47058 2376 2140 4663 12343 10576 10395 13386 10794 273287 141982 28957 8405 4488 5643 10993 4650 7584 6376 1392 538 3672 5663 4185 8845 4909 12315 2982 12473 1862 9218 10323 9171 3487 45253 7523 3936 2844 2861 9080 14667 14171 13215 11988 12619 13784 5115 15148 13416 14921 13019 homovanillic acid 935 3201 144 56 231 126 93 117 116 89 95 31 34 85 905 449 43 99 34 39 71 3919 2110 42 128 2409 88 72 46 83 829 84 165 100 148 1731 39 2345 156 1672 162 86 148 1083 75 87 965 76 100 103 1168 1169 1151 1300 homoserine 2855 3900 2105 2695 5795 2883 3133 3526 2608 2487 2983 2445 2033 4579 2464 2152 1108 1843 1927 857 927 1073 789 781 1058 949 1057 4226 2077 2281 3273 4966 2878 2070 1448 1897 3098 1882 2386 3657 4668 2457 3568 2621 2577 2677 2745 2328 2269 1338 2224 2146 2118 1993 histidine 5014 15413 13113 29955 12921 5412 4485 25258 8284 10246 14530 18528 19113 19236 6544 23596 4120 84377 39836 1548 1647 10024 70589 38529 52118 16265 3549 12412 25988 9573 8291 17292 19254 31185 40681 4666 5485 14172 4344 3625 8271 3337 13294 16535 21147 18203 23092 24900 26770 24207 25771 29954 14442 20216 hexitol 1427 2305 1572 1994 2625 2442 1894 1775 654 828 6094 362 428 819 1648 3196 181 1866 3500 2090 4332 1039 765 10980 1685 2363 399 1800 1089 1238 297 1335 10025 1517 3253 2115 358 740 1866 372 1077 1034 2590 2069 2513 2620 2398 2410 2441 5444 837 1204 2589 2322 hexadecylglycerol NIST 2441 2781 2292 3071 1851 3313 2474 3012 2738 3321 4944 3112 3330 3700 11656 2914 400 2929 2478 3097 3334 1751 531 3656 13829 4743 1475 2171 2373 3464 393 2835 1666 2006 2614 2079 2965 1940 4696 2364 3209 2260 1961 3115 2945 2724 2537 769 2861 254 2955 2511 3040 2623 heptadecanoic acid 11209 16336 12993 40465 8327 14075 13304 4559 16945 13047 23014 33095 26936 18242 60328 13655 16326 13124 15041 32779 9870 32836 19512 31048 15657 10576 11109 6123 10838 13325 6700 10766 12395 8478 11772 22435 14133 11698 20534 12287 9696 41073 8165 15018 15304 14232 13737 13773 14273 17756 14897 14775 15828 14730 guanosine 457 76 1322 100 307 118 228 231 93 60 422 82 1389 1108 1064 562 3973 1063 2581 3423 2958 326 159 1959 175 2579 2159 91 33 73 48 98 95 11 46 66 60 113 44 129 113 700 46 910 831 860 777 453 849 473 950 814 980 566 guanine 9189 9765 13767 5011 7027 8793 5548 12168 9251 4394 1054 764 6127 11232 1548 13856 5182 2001 2741 1861 5724 812 495 1582 283 1797 4169 6581 6328 11063 6660 4747 8568 6638 5752 8405 6029 756 8816 4447 6575 2087 14689 4951 5273 5507 5008 5435 4854 235 6851 6420 6926 6669 glycyl-proline 11653 9457 5539 4731 6316 21168 11659 11721 1770 20058 69071 35101 3159 662 2757 456 13499 2047 6878 17862 6248 1246 2788 26264 1593 3349 11469 7297 7782 995 11242 3620 3129 9128 669 3080 2061 3662 3681 16766 6481 6395 5107 5526 2221 4747 6085 10207 8152 160 5524 9767 9088 3627 glycolic acid 5912 4909 5523 2376 5805 4506 4004 3922 6774 3110 4988 1843 3956 5438 3087 1353 2162 3859 2173 2139 3663 5551 4466 3091 11688 6229 515 5969 2455 6846 3072 9670 2407 3254 5228 2837 3445 3171 3072 18591 8513 2899 2189 5409 5421 5041 5066 7632 7166 6529 7973 7512 9871 5626 glycine 58143 101030 75650 122621 84482 111956 63072 180584 87330 59324 22418 75403 62630 57675 69943 111565 20867 13268 36735 31175 24618 51194 19555 57764 21043 28150 33927 56571 103780 34703 43115 23280 117175 96496 134525 109384 51099 49884 97677 59316 80142 110130 120290 82965 79738 74683 68159 89631 74907 217580 79790 84768 77469 76802 glycerol-alpha-phosphate 3874 1796 1788 1665 1461 3279 4273 1335 1378 745 1916 798 1078 2402 467 1515 1375 3408 1325 2766 1848 1805 4450 1192 1681 3718 4085 1249 3048 1866 1536 962 2631 2708 3175 5020 1209 1012 1375 1727 2490 588 2342 807 1256 1342 1464 1279 1642 1796 2012 1486 1972 1775 glycerol-3-galactoside 6091 8626 3256 3030 3252 13350 29358 32284 8374 3354 717 657 1997 12655 1419 17572 46601 12835 91572 143104 19870 17958 6996 24705 10247 23168 104583 3221 3235 4102 2148 4900 8243 25757 3777 10544 2759 726 1764 3103 5815 1434 5066 20705 20093 27837 19534 28221 18693 890 21592 19507 22169 25761 glycerol 58803 56717 75825 160395 53773 42043 72042 69287 74056 56328 54738 31160 118912 62484 91271 43506 26063 25102 65330 178958 27406 37517 20285 21620 45598 24864 80641 60507 70247 50235 45283 38739 91335 38136 41717 44975 52799 20532 49306 45459 55777 14150 70380 101531 106755 97129 88104 101684 102358 53036 112993 101260 105529 99745 glyceric acid 9472 19822 16245 20558 13688 5258 9573 32553 13613 6526 4693 1879 12169 16972 6830 2445158 8175 5345 9734 4323 6624 7438 2450 5986 9614 10033 7224 5441 11651 3833 5131 3494 13495 5052 6104 10736 3436 1843 6870 4411 12006 2685 10816 17966 17673 16584 15021 16397 16701 3789 19685 17152 19304 17072 glutaric acid 372 721 359 593 556 487 359 856 403 1791 851 324 432 341 647 536 127 214 77 31 119 1138 174 60 950 219 147 471 68 424 791 456 228 106 201 155 1251 607 528 389 639 213 153 365 302 405 262 390 428 414 381 425 469 375 glutamine 4026 3566 5813 10974 7631 11710 3013 5001 2370 6643 31015 11187 26058 4885 1623 3912 1674 4090 1482 824 946 2764 3429 2956 4006 5119 1356 5892 6005 491 5444 1480 6762 2551 13483 1863 1421 9331 4806 8070 5016 1644 2246 2795 3172 2754 4912 3501 2933 85317 2551 3870 4215 2769 glutamic acid 145002 206914 151175 133765 149529 218545 89371 264078 241842 159481 49182 125912 144976 165295 73958 102141 26366 111936 74176 7289 11521 249703 858050 13577 819102 251861 14859 106293 197263 66825 131414 36149 311417 102171 141200 66045 85732 70936 205300 50051 116213 35020 202210 116287 127442 128636 140491 140581 137109 31071 141215 150821 157222 131989 glucose-1-phosphate 2804 2335 1211 1157 578 2397 2027 2126 1109 845 1927 865 1499 850 490 2599 3230 1922 2048 2972 2567 3919 8656 1443 4693 4373 3046 331 4172 2036 1090 1293 2477 3828 2440 1841 1231 10610 6354 1485 1840 1556 1370 2114 2287 2161 2310 2039 1488 2667 821 1987 2021 1485 glucose 158988 81473 142702 24232 203510 243291 179570 201632 125820 20370 34083 3952 26704 258166 14297 147346 507984 33497 572913 323006 388883 34326 24704 201269 30684 53728 505751 24402 34426 124507 38609 194740 54926 176730 41120 56196 26155 27263 20127 117780 119512 3192 57101 284011 288050 290470 258501 271265 288652 824460 299533 300091 309256 278941 gluconic acid 672 378 199 527 135 257 386 576 186 232 68 109 143 136 142 1014 5734 422 1734 7487 2941 112 48 2764 55 118 2001 95 153 102 478 108 316 400 396 298 105 62 71 106 236 150 35 1243 1384 974 255 1078 1122 307 730 664 1238 971 glucoheptulose 3837 636 1065 592 1023 8868 3025 1026 641 167 1727 911 332 1540 462 859 613 22985 1034 22213 626 4415 609 1272 61 576 425 285 2484 850 278 1111 1216 1036 1476 5387 434 622 520 830 927 174 1211 7788 7816 1713 1424 7557 7860 486 8193 1607 1849 1491 galacturonic acid 20250 17208 18949 3646 4242 1015 4729 13493 14766 2617 3704 1517 2227 996 1915 7471 11281 1985 20966 16817 9183 2461 1053 26505 7935 8317 12990 477 689 4454 573 413 701 948 1104 417 9683 458 1029 1752 1173 251 2162 9916 9827 8495 9106 8352 2605 1285 9173 8329 8436 7734 galactose 94667 31834 70006 107185 38594 56930 43251 58226 85492 106831 171996 49795 143129 57862 66445 20600 987538 175994 1232723 27866 17617 164648 38568 699212 65955 225747 1304419 112792 125740 76998 186150 85495 9998 91917 176648 224367 138003 123176 110560 69133 56805 17337 18184 94587 96209 92682 84662 90191 91431 2812979 90956 79453 76224 83812 galactonic acid 922 173 919 568 848 1060 551 1538 1217 809 308 214 268 710 123 333 4724 789 2194 6126 2464 740 817 2521 1037 766 1648 431 1297 763 418 699 651 1139 1370 1195 1621 1053 491 849 1222 35 1344 1226 1253 1091 1042 1052 1013 382 1087 947 1044 821 galactinol 6975 3919 3185 3278 2489 3110 3986 7624 3731 2299 303 315 1060 3990 1674 6532 430786 65868 164151 247695 275539 23237 1904 15682 2152 12822 456876 1385 1878 1513 800 1689 11980 4924 3479 4761 4529 327 1548 1061 2522 1415 3009 39319 41384 40535 44848 40915 41641 6472 40674 36801 38062 35062 fumaric acid 4610 3020 4471 4079 2557 2717 1903 2299 2272 1046 3335 1845 1690 2758 871 2459 1592 3149 1322 1545 2543 3783 3706 1518 3814 4452 1541 4017 1593 3073 2240 1697 7372 1622 608 2018 1620 4889 2681 3837 5905 1652 3523 2387 2393 2259 2247 1762 1990 1968 2240 2036 5612 1817 fucose 93923 32723 186984 121246 147329 81674 135136 152604 61902 29394 108584 28417 54157 164763 44983 38284 42250 54510 26697 56779 74199 78160 44931 145900 76957 52124 35491 54105 170643 246191 93666 168900 49699 299558 154599 201052 63839 34776 33659 91050 114905 10714 229455 159601 165359 159035 150133 155948 159797 10901 168369 155512 166799 140681 fructose 9689 7405 8609 7591 2507 12158 28556 14180 7503 2528 13339 3902 2067 6494 5300 20437 5603 582 673 1809 1734 1913 220 2364 1879 910 6215 612 10694 7725 3632 13299 987 31002 7469 19800 6258 6241 1054 13165 8023 631 4227 14150 14597 14292 13089 13295 13822 4943 13404 13930 15304 13171 ferulic acid 18398 5571 8470 3527 6316 6040 11555 5505 6083 1220 1566 486 1702 6925 1002 6322 312 572 703 358 358 51727 500 743 1037 1172 342 722 8038 3232 750 2425 2588 2580 3703 14464 5406 1865 342 3713 2778 94 2283 5252 5299 5076 4135 5107 5161 411 4620 4828 5785 4754 ethanolamine 74156 33754 51482 20293 41632 31220 70818 64285 31740 23987 23853 14545 32494 37292 26970 36620 13935 13506 13898 29862 14453 10640 9745 14699 13734 14056 21690 35924 15210 15171 17066 15878 32990 26537 9812 54424 18979 10093 13723 20306 19259 11547 47817 34932 36306 35985 30993 30462 34492 2015 39489 33761 35118 35736 erythrose 558 513 439 160 482 660 851 197 333 123 155 124 138 306 119 329 660 625 289 741 280 238 225 482 225 301 901 144 1729 318 126 365 436 874 735 894 254 126 219 268 489 80 505 257 318 354 335 315 339 107 356 298 460 333 erythritol 40811 45604 12926 25785 22077 21932 33396 52416 17435 6374 322 267 2268 19189 11263 52994 18795 58581 20514 6331 21319 60553 35368 13372 55726 91008 11649 8047 26964 11117 2390 9120 56960 27785 19009 44122 4854 615 4417 11921 10778 6729 35430 19688 21641 21687 19795 20548 20269 2570 21997 20621 22253 19663 docosahexaenoic acid 1857 2285 2187 3808 1733 3258 2271 1812 1919 992 5065 11178 7697 10152 35103 1783 1474 1706 859 956 398 5715 8163 777 3898 1221 1265 3185 1522 5658 4988 6681 2250 1086 1812 1825 4742 1964 2744 3515 2577 25895 343 2293 1722 2172 2313 1935 2230 1100 2341 2148 1770 2092 dihydrocholesterol 2538 3138 1806 5528 2643 444 2020 100 1678 5700 15688 7335 5199 22458 26585 1182 1122 2691 863 1770 1612 7293 7994 3776 5581 7800 964 3265 1735 4532 6382 4440 3609 3447 281 1937 8079 8170 4989 5871 6534 12017 1448 3794 3173 2979 3471 3170 3278 407 3412 3136 3610 3305 diglycerol 3610 5096 2979 2733 3133 6511 2783 4369 2920 2650 14975 6781 2868 4445 1305 5837 5317 5155 2741 1980 2817 2725 12263 3814 7496 7316 3236 2376 5400 3648 373 3242 6185 5364 4684 7129 4564 5183 5229 2620 4941 1385 8259 2388 3043 2693 3736 3143 3273 2946 3728 3363 3753 3230 D-erythro-sphingosine 1891 4731 6914 10489 2597 4108 3142 4536 6568 8790 66348 111058 39787 7536 17815 3519 3177 4165 8232 5875 2855 4072 7099 13622 1421 1745 1370 3106 5144 13546 1201 22148 3623 7780 14529 892 4704 29320 7291 4010 5675 26354 2853 10799 20707 10653 25781 24729 24073 107 14364 23902 20447 11125 deoxycholic acid 64478 98890 128477 288348 838 4842 92007 21549 57204 15443 15696 362496 255431 8421 922997 19780 132 1329 465 81 202 16475 1358 213 1824 203 2475 2860 84 298628 131127 135284 5161 89 11605 9972 3749 3060 72914 113 5438 976489 35 1360 1332 67527 73449 70005 71382 364 72932 70063 452 69689 daidzein 625 489 351 46 88 131 903 476 379 118 197 42 40 65 101 353 1159 377 1258 691 1017 266 6988 1389 331 730 1146 135 761 372 213 288 189 1097 1994 1894 240 64 84 272 461 11 1364 400 656 650 621 500 571 172 693 408 713 613 cytosin 2842 1548 846 405 674 1400 2108 3006 1757 506 420 339 164 733 312 2614 1066 551 232 66 953 542 1944 213 907 426 358 471 1152 1731 1236 826 1730 2391 1424 1863 558 604 1850 879 5182 201 2935 610 1431 1462 1411 780 1070 191 1291 1253 1262 1319 cystine 309 182 249 102 156 879 357 386 200 166 288 368 248 710 156 437 2144 484 1444 3360 525 1786 1230 1147 1137 2111 1141 85 1002 272 1222 365 414 1008 2766 680 1122 185 524 178 360 195 632 344 739 1353 887 622 925 2037 678 785 695 548 cysteine 5885 4113 3475 2945 4435 8963 8304 3932 2424 2967 1602 4685 2269 5125 2629 2286 10255 15036 6366 11673 6124 5900 17287 13174 15263 10514 9259 5302 13455 3820 5585 4819 5511 11243 13437 7204 6816 10737 5986 14184 10960 652 11356 5675 5175 6821 6887 4335 4437 1846 4719 4858 3549 5638 creatinine 12588 2822 32206 107739 18640 15932 22994 10318 6841 12023 1347 1227 14258 16112 6541 32062 28766 44646 17212 1643 7153 9538 14012 5260 4115 8491 70214 4795 4248 8922 677 7441 930 19773 9852 9874 1981 5862 49888 48988 8501 218 113584 16023 13240 12340 8708 18766 17129 132915 13506 22249 4023 12856 conduritol-beta-epoxide 785 331 587 52 283 224 2016 468 380 117 316 206 85 249 66 192 935 864 2948 1019 402 71 10153 6217 524 2792 2442 180 6914 880 55 911 680 9072 7844 4213 20 4278 772 236 307 26 6759 1944 1887 1898 1726 700 1968 185 2158 902 1888 1862 citrulline 7697 13034 14102 19607 11611 10672 4842 12396 17422 9230 15149 18180 23738 8787 10555 9292 2989 5575 3593 2725 1400 3303 7810 15598 9643 4429 3157 10816 4265 6651 14616 7757 7467 4816 5924 2968 4397 14245 10856 9103 7572 10873 8095 8519 9104 8694 9954 11905 12529 21038 12378 10542 17434 8988 citric acid 1468 13473 1157 6411 369 555 418 5749 470 1132 342 177 341 280 158 6213 238 612 151 68 239 1703 1121 215 391 550 187 222 56 142 370 91 868 117 62 601 138 276 535 203 702 86 320 86 134 87 105 151 148 78597 164 139 150 113 cis-sinapinic acid 797 904 422 65 423 562 1142 528 1425 55 1033 52 28 454 56 763 125 2491 788 549 79 7494 1076 653 3536 7679 416 179 2000 701 90 226 182 605 554 961 270 74 301 469 951 43 742 684 820 892 1315 664 857 110 1455 869 848 1308 cis-gondoic acid 816 949 80 1292 329 1381 1167 990 517 2462 1699 5100 2046 1234 5591 827 702 761 1205 2383 1073 2560 1953 2692 1109 350 803 245 1086 1406 502 674 1138 889 1038 1906 1813 814 3808 684 716 2946 663 1780 1576 1612 1410 1644 1589 78 1689 1611 1884 1391 cholic acid 233868 31570 33389 1836 171 2786 144000 97758 20879 979 836 10435 7437 93300 644 82345 32241 395170 47907 24738 82158 1051021 392313 102 167998 184634 35095 1214 1009 155356 2930 6433 74106 91348 180843 145661 188454 68066 17343 6375 5522 764 481 117349 90545 95287 98018 99083 98252 1708 744 100343 109435 92044 cholesterol 183192 255527 159326 298572 135107 228768 168410 166723 158441 192715 512709 544495 378709 171927 71526 137716 126982 200138 111185 210184 132024 383277 462942 132596 353382 376898 107264 221904 148441 279975 334934 328929 233778 127378 185799 143354 333516 325737 317268 318318 367330 780790 106417 228494 194913 197100 205442 205219 209180 319985 214608 195010 218384 198316 chenodeoxycholic acid 7900 1088 1856 670 2810 4928 3198 3192 1524 4472 42473 4442 7260 1845 17928 3112 860 5663 577 1381 3070 11041 31094 1825 4638 4177 1427 1116 3201 2178 942 942 2097 1840 3819 3278 5347 2332 1444 6581 6583 27104 2837 3812 3149 3148 2499 1995 1976 1003 3632 2886 3691 3264 cerotinic acid 864 1684 514 1067 315 467 934 725 341 253 624 570 267 795 714 787 1142 769 1271 1453 1130 1088 722 855 603 861 1515 366 930 706 376 215 442 408 827 833 719 410 603 516 658 540 513 289 391 308 348 315 338 360 287 284 305 58 cellobiose 39188 2701 37848 3291 30755 29772 12358 4047 37705 3517 3804 318 7541 29784 1590 5859 247769 8553 8116 89908 3566 11868 5130 6239 5255 8871 3977 823 4341 1767 1196 2247 3300 6438 4849 1043 3444 515 3449 8657 3119 271 5422 9778 12087 12434 9397 12706 14287 326 9866 12429 4555 10905 caprylic acid 1101 1487 853 825 415 399 1463 890 613 370 1231 718 643 983 1509 478 928 1498 856 1074 1176 2306 1277 542 1323 1676 1322 795 846 742 771 505 840 891 1090 1300 1048 598 968 417 904 1506 1390 912 709 700 677 894 638 4394 1058 731 864 1080 capric acid 555 295 243 525 493 476 521 175 305 392 647 466 536 474 399 434 514 566 448 337 417 1188 552 106 404 1129 819 408 564 415 465 406 312 332 592 793 499 340 509 435 448 460 478 432 473 407 452 551 361 1724 721 295 726 426 butyrolactam NIST 1522 1886 1447 1229 1333 1986 1449 742 1446 763 3613 1751 742 1293 806 601 3680 17708 10277 8608 9700 2498 3258 6197 3500 2334 6238 4626 2037 4901 2345 5705 6093 3998 2683 3573 8030 2199 5103 5183 1672 1233 2266 6040 5975 4576 5150 5838 5962 2702 6387 6428 8649 6274 butane-2,3-diol NIST 4289 3250 3593 3107 5973 4646 4903 3368 4122 1882 3223 902 1534 5240 4610 1440 3178 4180 7630 3618 4062 3083 3538 5005 6563 8255 8836 2966 105292 5976 992 11161 6850 84637 15087 9682 66142 1808 3824 8155 6908 3507 23149 10144 14298 9287 8991 17126 16524 4222 16257 15580 17238 10806 biphenyl 587 777 250 1683 574 871 524 172 157 630 4307 4289 1277 953 503 279 422 962 290 325 415 283 1346 892 458 959 399 436 388 430 2315 814 159 325 674 79 281 1769 1548 1404 345 230 237 691 638 498 325 622 472 423 438 432 427 421 beta-sitosterol 11878 430297 4616 397042 1491 282529 320631 3152 255430 48295 3685 395100 312195 2396 22038 326920 186754 279741 189962 192199 297769 30839 653563 8100 5858 717247 201920 216339 1648 349814 418125 323904 1142 228798 343723 359988 4676 557073 406999 129502 496104 89933 3158 1979 4588 4285 261350 265400 259500 395 2856 252507 282773 252026 beta-mannosylglycerate 1556 373 1966 682 2910 1849 4029 1354 646 1271 6739 1715 824 2184 960 1349 6835 4378 12698 5621 5148 3156 6527 3128 13674 5119 23835 359 823 1938 980 3784 1225 803 905 2379 1733 7502 2355 1476 2170 845 1037 4743 4354 4236 3868 4245 4071 5335 3920 4045 3477 3446 beta-glutamic acid 84 751 144 459 36 20 1770 5358 171 975 1369 753 912 607 156 2071 582 2329 372 179 547 71560 223380 129 90099 16206 30 3823 73 21 540 448 3870 406 17 157 141 757 763 4820 2330 80 252 3248 3824 3091 4943 3988 3965 122 4168 4649 5037 4443 beta-gentiobiose 4212 2183 1742 977 2233 3840 4442 2815 2981 655 1333 571 569 7753 239 2470 9963 11712 17286 12885 12308 22046 5784 7691 9241 16350 23039 975 660 1510 7640 2949 2840 8686 6291 4924 1392 2946 4018 9230 2407 203 1069 13252 11272 11184 11195 11598 12245 27877 11703 10729 11826 9563 beta-alanine 1635 9396 7034 2403 5067 1951 3079 1681 13510 19473 1803 8752 2758 9425 4155 3305 206 4217 407 278 280 1047 2850 824 1611 1372 242 16855 308 6944 20234 11375 1978 494 625 548 17922 49539 15470 11878 11735 408 2914 6821 8712 8945 7565 4967 5206 1251 6378 5084 5183 7710 benzoic acid 5984 5178 3685 10850 3247 3205 7277 3025 4050 2137 4708 2999 6524 3726 13174 2960 3284 6327 3073 3243 3237 7783 4053 2784 4360 6229 6407 2504 3960 3748 4167 3225 11208 3479 3394 6664 3269 3861 8790 3333 2006 7113 5872 4789 4571 4331 3926 5055 4999 17421 5666 5237 6815 4680 behenic acid 9568 16587 9613 21170 7994 9239 13778 10890 13136 4454 11105 10462 12926 5832 24255 12254 9762 10916 14370 23981 14091 22026 7187 11789 4036 4710 5946 12897 10377 14093 8350 9226 11339 9052 11946 18542 10246 5635 12397 11346 3110 15137 6543 8445 7531 7190 6714 7712 7212 1956 7804 7292 6708 6710 asparagine dehydrated 2381 1127 1256 925 2072 4184 1790 2025 414 1243 1307 1544 361 811 288 1043 2305 2532 1346 1512 1010 2222 5004 8114 2341 1519 997 1479 3228 334 787 750 1869 2871 1872 1638 1556 1669 1572 3075 1944 498 2961 849 1402 1042 2069 1183 1174 404 946 1028 1720 1590 asparagine 3267 2166 1740 3374 2873 4481 2381 2603 916 1431 1655 1868 4393 2955 385 1480 2561 2751 1635 1695 1200 2360 5108 8296 2480 1741 1138 4623 4047 595 1412 1132 2136 3851 2575 2198 1885 2899 2451 3832 2395 2475 4174 1527 2185 1676 2767 2005 1957 1197 1726 1902 2434 2303 arachidonic acid 8566 4450 14121 10656 8181 13642 11311 6190 7167 11738 12943 25213 33374 8986 115819 5262 10161 11986 10053 15876 8553 22993 44810 16553 43475 13047 4764 12108 7613 13148 8513 7720 12011 6443 9758 8188 13204 4097 9243 14829 13236 92507 6191 15672 15378 15170 13582 14499 15044 3181 16026 15440 16248 14692 arachidic acid 14356 18896 12741 24465 9983 14779 21627 13334 15901 12966 11370 17383 13956 18642 37402 16999 20202 15360 21902 48083 20139 37890 20671 37994 15244 13725 15935 8678 18655 21109 10478 14429 17847 18132 18914 34323 18463 15353 26469 13013 14914 23686 10701 13108 13190 12179 11936 12656 12640 5808 13889 10866 13613 12959 aminomalonate 2021 1910 2999 645 3625 4560 2761 1881 6592 2076 1158 3989 3027 3740 1397 1061 1158 505 1980 1968 1284 874 827 3354 176 426 2044 1072 8952 1868 1521 1293 1491 7397 7038 5437 2257 2195 1632 1394 2672 1059 5266 3278 2966 3637 3238 5152 4883 20295 4319 4527 6810 4962 alpha-ketoglutarate 1923 2244 766 1882 550 506 481 846 2693 601 774 543 1122 538 1746 1827 109 1962 87 79 79 3726 30551 46 22513 2985 104 561 131 510 1464 185 2910 188 238 180 118 417 1725 315 1075 747 360 976 874 1131 530 787 916 3476 1018 1100 819 869 allantoic acid 5914 20459 13279 9471 9607 447 16017 48266 9415 6850 513 329 5975 842 31926 12542 7346 16877 6347 5313 4835 825 368 7077 637 1080 7235 432 6456 2584 339 1128 26522 9317 1500 3701 403 1353 3333 327 1961 3353 21313 10704 10145 10076 6494 9483 7739 10340 8834 6369 8842 8218 alanine-alanine 23723 24214 22478 6369 30597 38547 19963 25800 25649 21987 8434 13025 17104 28507 2693 10313 16389 10373 16403 21637 31477 4793 15259 32623 20965 15970 11452 29299 17393 49835 21249 84313 42837 18175 25969 9418 45497 9239 18811 46481 39714 1613 21742 21248 19875 19883 24367 21580 22108 3144 22981 25661 18457 19910 alanine 647967 1072153 775745 788534 855939 603226 384941 1085580 1093786 858918 231203 805681 689293 843566 736946 625969 125120 351927 401150 254223 180296 266278 257468 328071 418633 207754 174760 1243494 489313 527109 890269 778067 797002 534168 434687 489700 647189 497510 789906 778104 604510 738931 741274 810934 715334 717896 723247 726401 727599 331224 735859 657416 705522 890199 adipic acid 1196 1233 961 1424 1887 1809 1115 1751 754 1541 4801 1418 1004 1235 1751 1716 724 1387 685 460 745 1321 1407 356 1810 3015 1231 1589 1099 913 1236 2002 1206 916 804 1539 2071 3332 2025 1854 2947 652 1678 1045 1197 1032 1030 870 1130 1097 1267 1138 1552 434 adenosine 732 237 1338 89 347 211 851 1578 554 99 168 147 344 1278 156 1585 839 1692 558 1297 581 2140 1170 190 295 9152 1750 62 125 129 103 483 94 292 416 206 211 186 165 153 152 117 128 1450 1603 1325 1168 1324 1344 78 1451 1371 1260 1125 adenine 26516 39479 16785 7329 11259 8178 19024 45632 25972 9280 2489 3840 3407 14324 2493 52613 6106 3593 1913 8219 9506 1850 1426 1325 1308 2586 11043 6454 11812 13194 8685 33843 14180 16783 17618 32845 18090 2567 5505 7797 16971 1025 21656 13293 14567 12782 12116 13273 12941 116 13415 10476 14033 12238 acetophenone NIST 2961 2404 2084 2610 1384 1332 2553 1429 2852 2178 5245 2903 3943 3449 4309 1587 4030 3630 5295 2898 4681 5303 3387 2483 5182 4903 3648 3369 2208 3442 2860 3966 1411 5233 6387 2906 2855 3340 3856 3337 6158 8725 4804 1710 2043 1677 2091 3564 3436 1348 2870 2443 3405 2036 6-hydroxynicotinic acid 998 1843 1464 11577 1321 1014 912 1200 1107 4320 371 338 199 3418 391 1658 162 763 335 97 255 2418 2072 183 1284 1777 225 1524 281 1330 3240 2521 294 343 410 524 2988 4992 1495 2272 2976 433 673 1339 1395 1401 1318 1312 1354 163 1439 1383 1475 1278 6-deoxyglucose 17505 26668 23300 12844 16145 10720 15200 47516 22908 18939 43341 8467 7792 12201 7051 42468 23424 4179 15945 10118 16368 21694 3784 7459 192587 131482 21254 5864 34476 8112 9301 9894 23253 52341 28725 20471 67901 6761 9740 8891 11888 2532 31474 48057 49224 47367 44542 47051 45874 2207 51709 44153 46921 35890 5-aminovaleric acid 388298 231639 430683 99250 622949 425133 233301 132337 404140 294024 622114 101989 139293 385310 37068 21496 6771 878571 205951 22679 119785 302934 1436837 240133 1748054 908101 2240 789952 31866 703716 263511 752858 395066 121759 93762 37861 550911 394373 280754 516096 364678 18772 203251 361342 379936 375935 364574 370634 381947 837 382874 383808 399504 346191 5,6-dihydrouracil major 2461 543 933 121 220 6347 786 876 412 2020 405 329 130 157 89 366 163 334 205 151 189 455 1019 366 863 390 164 205 263 251 174 199 499 205 285 141 945 467 869 2268 299 198 423 486 441 534 529 335 311 204 272 348 851 426 4-methyl-5-thiazoleethanol 8211 11130 10910 7391 8397 2137 9042 10514 1278 9138 5699 17067 10540 1238 11443 6036 9723 5514 4223 7160 3886 8316 6067 7175 15922 3872 6736 8336 22908 6292 9230 6291 10439 17980 15770 16148 18547 8322 6925 16265 12590 20870 29381 2439 7928 2727 9012 7177 7482 2586 8964 3653 913 10053 4-hydroxyphenylacetic acid 83893 99886 55740 35195 147498 162332 56582 57370 101291 79258 7976 18325 19100 40536 16050 98439 3580 32997 12222 2652 6975 48150 179597 7300 136795 61810 6135 104896 5023 113250 184265 77869 23135 11968 14475 27440 93354 348612 71700 125774 163455 227134 33533 51850 54831 54234 49457 51334 52123 191 51993 52039 56164 48241 4-hydroxyhippuric acid NIST 896 4306 660 4282 972 1647 580 6187 848 1156 363 286 226 385 158 8944 226 1879 185 106 255 967 1813 274 573 1103 211 273 53 445 287 171 846 68 147 1062 43 106 261 261 1020 365 334 373 323 308 264 323 285 150 311 370 270 299 4-hydroxybutyric acid 2753 1358 1784 644 5267 8014 1424 7856 1992 1136 452 541 805 3697 539 1811 1569 1933 3123 1199 2098 1876 1633 1198 2157 1201 2240 375 866 1248 343 1796 1176 1231 905 905 1203 649 904 840 1148 273 1072 2300 2605 2264 2046 2161 2218 1022 1609 2440 2596 2236 4-hydroxybenzoate 25400 23633 18425 16916 46996 32316 15351 22315 24039 17764 1061 5561 2963 18226 2616 19980 2244 11641 6332 1355 4153 3463 7539 3671 14652 13587 1726 25981 5239 36244 20120 44331 12991 6512 7277 12571 24965 18644 19382 41178 37384 1301 16494 13339 14587 13833 11175 12659 13355 285 14574 13765 15156 12840 4-aminobutyric acid 4089 5507 4002 2330 3410 8889 14762 111922 3020 9975 1625 2156 1633 2187 2236 14553 18349 113143 56327 25314 52548 4836 3811 66681 5644 3938 31474 6165 7081 24834 9831 28013 26066 25038 9891 16185 57235 3300 18229 30810 3577 1236 8707 37052 38439 36927 36611 34382 32340 542 36953 35936 37310 33556 3-phenyllactic acid 17758 4379 15741 523 4053 6256 20918 2559 12731 4906 339 1062 1657 4667 275 1074 4736 23160 4529 4682 6595 3821 442 4363 1294 4655 12880 2799 32109 10271 4441 21452 50765 43746 31413 43851 41143 5869 9786 12077 20436 185 44885 12431 11995 11929 12288 12752 12376 122 13779 12998 13698 4542 3-hydroxypropionic acid 9670 2313 7896 643 1516 1426 16329 828 6133 1497 1281 1157 1267 1741 1371 329 850 23526 2560 1022 918 2770 6224 7900 20230 15332 1373 859 45807 2881 1484 3179 6220 29863 32476 16490 20162 1197 4242 3569 1510 998 28648 5837 6144 5644 4901 6564 6607 5783 7566 7617 7986 6586 3-hydroxyphenylacetic acid 207 382 875 4109 2469 673 172 385 289 1423 18478 3752 9211 9545 532 3275 21 138 130 26 65 730 2221 26 1122 291 41 161 246 110 4774 12535 440 69 182 152 718 347 287 226 198 167 278 1465 1661 1537 1277 669 1411 226 1491 1561 1685 1364 3-hydroxypalmitic acid 2652 2422 564 2533 6977 5646 2524 3814 3384 4809 14772 4740 3901 6140 4780 1621 894 1991 1324 619 1971 5266 5416 1479 185202 4694 929 2213 298 3563 1402 4903 687 434 536 605 4645 17590 6558 4832 5655 7506 1255 3819 3165 2301 2105 2524 2199 69 1796 2223 897 1763 3-hydroxybutyric acid 10127 7765 3472 785 5831 5093 3361 6890 12965 3520 2733 1357 4299 2935 1245 1798 11722 2845 7722 479 10693 1058 4529 4562 11976 10069 15584 3568 9367 9947 3063 26361 5744 1237 4163 9136 20986 1243 3052 8029 26890 580 10616 5732 7109 4893 6267 7864 7697 188994 9128 8461 8814 7052 3-hydroxy-3-methylglutaric acid 2505 2208 1028 1391 349 272 368 1489 632 5028 64 82 136 76 192 1725 129 177 74 80 143 600 86 100 139 268 103 417 269 804 420 462 1246 417 219 631 1988 78 546 527 2006 27 354 241 494 214 328 318 309 386 335 383 395 457 3-aminoisobutyric acid 1079 2812 1725 3538 1921 832 1223 1408 2732 6725 5934 2628 5132 5328 6138 4965 89 2721 2670 3878 107 974 537 3548 395 923 3084 5099 6449 4841 5607 6090 7288 5652 367 5168 5559 7447 3947 6239 2766 929 2642 2409 2131 1839 2056 1884 2159 404 1611 2164 1895 2564 3,6-anhydro-D-galactose 2577 2343 3236 908 4261 6147 3183 2886 2769 1809 1600 766 1554 5002 787 1759 2903 4175 2843 2632 2799 7336 3266 2345 6484 5172 2740 2195 2880 3698 3302 3681 3349 4445 2895 2228 4446 2778 2010 5228 4457 852 2993 3715 3657 3754 3594 3573 3963 1533 4648 3732 5021 3808 3,4-dihydroxyphenylacetic acid 1137 2485 2012 962 2680 1716 1023 1513 1435 549 601 321 1004 1482 314 3602 223 724 570 280 501 1140 828 2525 1090 383 760 1626 767 2748 8269 9369 723 794 710 1015 20565 5761 2796 4936 1908 1475 180 1028 1004 1122 991 1109 985 63 70 1068 574 993 3,4-dihydroxyhydrocinnamic acid NIST 31242 37174 23801 764 39566 32218 14570 11098 25660 14987 2639 1992 39007 27796 14805 1307 26758 44143 40449 11036 29642 49189 38149 17192 41844 78347 24201 197157 33545 363292 1836 11702 34545 46751 52909 123831 8299 585710 173599 640134 419108 1501 69950 40765 41581 40197 37935 39780 39412 8754 42949 37626 16173 38166 3,4-dihydroxycinnamic acid 10612 2995 7702 2070 2164 5609 16855 2110 3837 505 719 540 428 4434 209 3482 1759 1346 8884 1601 2745 22954 906 1394 595 1905 2202 903 796 3473 925 4102 2517 53300 7414 18852 3455 2693 1705 5504 3543 96 1929 5386 5498 5189 4906 4922 5135 887 5076 5019 5589 4583 3,4-dihydroxybenzoic acid 11266 21603 6113 3732 13471 10365 12873 9590 14490 4812 6715 3711 3684 2483 2749 20760 3135 4290 2526 2069 3029 2291 2092 3277 2602 3525 3033 10137 3048 25759 29955 33854 4076 2617 2631 7362 27085 27329 11548 48873 45751 1085 3516 6659 7327 7135 6372 6866 6982 34 7311 6640 7535 6578 3-(4-hydroxyphenyl)propionic acid 38407 48872 39206 58460 110451 39160 24170 43324 88407 56409 143552 51929 87480 51364 34626 87127 2309 10735 6003 1907 3371 18082 4981 1442 13160 12890 3240 20627 5641 26709 29834 48155 16390 8188 7707 11516 33386 12354 22337 33522 22447 4827 8867 28543 30789 29617 28277 28632 6598 411 30481 28218 28866 27753 3-(3-hydroxyphenyl)propionic acid 66988 160927 96175 156058 149959 82749 55264 140457 141543 166256 212599 55351 136581 83974 59873 146537 92 153 377 110 189 1634 589 256 136 190 44 1844 333 15654 118717 190172 188 631 335 374 181388 1510 15326 170 235 5475 386 43867 46531 44828 41481 43969 44468 226 46487 41669 45633 38877 2-monopalmitin 7776 7316 2817 8095 4611 6094 7878 1597 5080 8314 13901 5521 5308 9181 974 3789 2687 5543 4397 2948 6331 20293 12630 4902 12839 21466 2843 1135 1134 6124 2295 4067 3461 6912 4178 7414 7166 1720 5466 7030 3726 6481 1734 9759 11787 11040 10850 11113 12729 13415 10264 9404 11210 2335 2-monoolein 5086 2608 3874 16348 668 9667 3571 2911 3572 5727 4222 9098 12340 21900 3810 5380 6892 12809 7962 5710 3896 15437 4688 3091 8119 6959 6951 2918 2203 6674 7076 5469 3221 2223 3268 2830 6912 2096 2414 2052 4894 596 2066 26356 27836 27695 24856 27892 24190 429 2498 9048 24322 23527 2-methylglyceric acid NIST 1809 5129 1482 4363 726 2523 7927 8221 1376 1674 817 642 875 5344 641 6574 16237 6003 1792 361 21961 2688 816 754 686 910 979 3663 13315 2621 1185 501 4295 6375 13355 10024 6133 6476 2358 1142 12864 86 3116 2980 3055 3038 2648 2799 2801 25 598 1068 3484 3070 2-ketoisocaproic acid 5243 5649 2875 7091 1825 1509 2734 3206 7672 3613 6741 5729 6854 4488 10036 2729 1862 1216 1851 2035 1768 2219 2256 1244 2814 2095 2160 2090 2614 2962 14394 2443 3191 2243 2727 2725 2257 5271 4404 2750 3318 13365 3003 3209 3549 2003 2469 3171 2916 19135 3601 2629 3827 3209 2-hydroxyvaleric acid 1647 10916 1243 12002 1466 1034 846 12548 1170 1551 3117 12702 1486 1244 9020 6989 151 1320 4126 296 244 1051 901 4892 1407 1067 4403 1311 230 1218 893 1401 1359 7535 460 6992 11290 1568 1002 255 9920 687 925 8143 810 8764 8607 908 1031 3075 1224 1066 1047 1014 2-hydroxyhexanoic acid 29126 7187 37795 447 3679 4728 42483 1133 23685 4352 350 1548 598 2674 369 2999 26340 27850 43624 22348 31375 17602 24704 18289 37675 18389 51851 3310 50106 21130 1681 39972 54689 55925 35053 33247 24262 4616 7802 6509 10004 170 51591 29536 31495 27934 27244 31841 29743 602 32473 30524 32910 29313 2-hydroxyglutaric acid 8740 8655 1364 3131 3125 3193 3144 5360 4048 2167 1188 265 348 1422 420 3465 10862 5645 2931 1067 16668 1220 13078 474 8421 11735 4090 350 4003 843 501 545 18220 3748 2415 8698 2370 831 2657 999 2215 199 5350 2954 3708 3700 3413 3419 3261 1683 4103 3731 4058 3299 2-hydroxybutanoic acid 21093 4345 54254 21994 2388 3196 25123 21672 19922 4008 1065 1249 702 981 1374 3950 4259 71903 18764 29274 16893 23417 2007 42590 7518 16403 11450 6951 19473 41569 2317 49338 41918 21553 21813 13098 6164 1712 13725 18162 10072 33500 14424 23235 21662 20193 19117 23918 21074 29535 27327 26776 27529 23944 2-deoxytetronic acid 2430 3186 2603 1438 1416 1737 1731 1572 1036 1011 202 200 912 939 615 1530 976 1114 501 198 785 1848 544 427 1298 1512 812 901 2028 2412 292 2592 3782 2708 1517 2082 2838 1244 1436 2737 3921 401 2525 1495 1316 1223 1141 1346 1270 530 1426 1323 911 1239 2'-deoxyguanosine 4605 4974 10076 1041 1364 908 1424 6515 6950 1568 823 965 5024 4175 720 5757 2679 1325 3535 1278 3501 242 450 1491 203 2841 1615 824 430 3695 326 3847 619 816 1060 119 1080 1340 1791 1290 3259 1228 1382 2740 2576 2527 2256 2465 1917 119 2427 2621 2331 2403 2-deoxyerythritol 5228 123450 1573 88461 1407 1796 3070 26084 5341 2493 1659 1296 963 816 3968 12959 360 4833 910 553 525 2060 2478 606 6456 4995 1270 1002 1052 2017 2082 3119 6618 1659 1434 3636 3431 1243 2984 3629 3362 2121 1857 2688 2518 2597 2227 2543 2428 896 2033 2637 2684 2693 2,8-dihydroxyquinoline 2270 2440 1439 1309 365 731 1280 919 1314 524 267 200 407 482 1166 846 3841 19458 4492 1159 2866 11307 9112 5243 4299 4838 1173 264 750 725 390 883 327 1119 543 572 417 238 350 564 643 349 524 2023 2173 2235 2037 1952 1984 229 2243 1685 2242 1944 2,5-dihydroxypyrazine NIST 510 601 623 455 475 1018 476 514 419 244 1405 823 373 584 197 579 1114 1386 738 841 539 784 2752 1938 1251 1388 897 423 441 734 360 590 1012 686 642 728 573 1217 1691 771 877 117 794 702 535 603 554 640 624 470 648 563 613 651 2,4-diaminobutyric acid 2516 1965 2538 2065 4812 5136 1860 1388 4331 2748 9508 605 787 7178 366 536 290 333 441 167 323 488 384 172 686 295 238 12630 724 5841 6594 5219 1607 266 812 635 2252 4372 3631 6901 2904 3058 917 2012 2618 2309 2226 3120 2342 1260 3530 2667 2978 2555 2,3-dihydroxybutanoic acid NIST 748 1483 513 781 348 222 646 1558 349 220 129 52 83 82 394 1606 75 306 59 88 8 214 50 45 46 226 180 205 135 157 71 58 1832 311 99 901 166 122 363 111 324 129 884 230 263 231 220 228 287 182 301 245 285 240 1-monostearin 1698 967 1469 2193 1098 574 2648 951 1598 2623 299 2696 4246 1002 2455 1251 2186 952 2319 2352 949 1241 830 1425 1485 792 775 1821 1776 2103 140 1401 799 896 1847 1321 1356 88 982 1534 2285 1729 886 2688 2774 1888 481 1728 2684 204 2775 2755 2267 2232 1-monopalmitin 4371 330 5060 14746 8488 10308 4273 3896 4288 20096 5903 2682 14034 7386 4800 1270 3871 1863 7369 4423 5082 7611 881 3419 7013 3804 6159 5619 6255 17886 5692 10679 13836 6386 8513 3604 14790 3692 6844 7434 11556 15809 6613 14553 13352 7946 11572 15169 14401 680 10942 15340 14257 14930 1-monoolein 9279 12455 11021 77725 39321 16100 6108 9012 4702 41997 21578 52677 89828 28761 42843 12551 9154 10385 24158 17143 10685 30017 5357 56357 40141 12020 14013 28333 12481 51616 41947 34894 5325 3908 24210 11031 29000 7095 5236 32272 11814 20927 15392 87793 87048 71048 88148 60040 93760 13449 24459 60809 19041 73273 1-methyladenosine 1055 861 369 151 81 110 1221 1241 141 66 66 19 19 76 77 759 686 245 364 225 744 536 99 97 51 190 318 60 504 50 64 66 62 525 533 633 68 64 193 17 115 43 365 284 229 315 163 315 257 81 277 200 270 256 1-kestose 283 295 69 127 21 511 1034 312 56 92 132 12 63 221 28 257 7010 857 59254 133 57830 1770 238 4516 361 887 153062 31 156 73 53 64 114 1120 248 937 48 155 62 514 64 48 268 18213 15085 15862 17535 15675 16102 122 15641 14607 16409 15477 1-hexadecanol 809 1257 581 1493 351 1033 1266 1529 1030 2481 3891 1408 1327 13020 45417 1059 312 1714 286 256 335 35380 1648 253 4097 1430 347 352 323 376 751 391 359 274 329 519 470 633 691 475 655 2373 290 1757 1770 1790 1574 1753 1419 608 1994 1852 2266 1740 1,5-anhydroglucitol 6455 8183 3682 5829 5251 33467 7686 50668 5011 3654 9151 1703 3723 5282 3496 8214 13979 60525 17704 9416 16840 72489 64076 68651 116831 99391 15112 3075 34247 20799 4809 30375 3253 22551 27553 7097 4890 234278 300280 5211 32470 1900 12523 7220 5536 12482 11295 11180 10671 15155 11421 11524 11933 6812 1,2-anhydro-myo-inositol NIST 12728 4855 10483 4125 9803 8202 15394 11753 8211 2100 3278 854 2311 11787 1581 10045 11688 8732 16314 11570 15429 449 3499 9957 7931 7332 15203 639 2282 6037 3195 8348 5143 12304 3472 3152 2701 2578 2104 9445 9427 1750 2913 13168 14286 12839 12095 13309 12452 35440 9915 9382 9132 9447 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z KEGG ID PubChem ID InChI Key mass_spectrum xylulose NIST 553450 173 C00312 439205 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 C00181 135191 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 xylonic acid isomer 590775 189 C02341 10264 QXKAIJAYHKCRRA-UHFFFAOYSA-N 87:564.0 88:73.0 89:616.0 90:65.0 95:13.0 96:2.0 97:6.0 101:667.0 102:1905.0 103:13800.0 104:1125.0 105:419.0 106:2.0 107:48.0 108:15.0 109:19.0 111:17.0 115:299.0 116:152.0 117:3134.0 118:129.0 119:150.0 124:13.0 126:7.0 129:1533.0 130:1170.0 131:2059.0 132:266.0 133:2726.0 134:507.0 139:7.0 141:287.0 142:32.0 143:1791.0 144:294.0 145:198.0 147:14316.0 148:1620.0 149:1099.0 150:198.0 151:73.0 152:197.0 153:123.0 154:61.0 155:170.0 156:5.0 157:558.0 158:39.0 159:33.0 161:21.0 163:80.0 165:112.0 167:25.0 169:120.0 171:117.0 173:71.0 174:23.0 175:301.0 177:67.0 178:21.0 179:88.0 184:30.0 185:136.0 189:2497.0 190:512.0 191:882.0 192:150.0 193:126.0 197:501.0 204:1444.0 205:1599.0 206:264.0 207:781.0 208:53.0 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trans-4-hydroxyproline 484934 140 C01157 5810 PMMYEEVYMWASQN-DMTCNVIQSA-N 86:372.0 89:284.0 90:59.0 91:69.0 92:49.0 93:31.0 94:113.0 98:417.0 99:325.0 100:732.0 101:893.0 102:221.0 103:507.0 104:90.0 105:127.0 108:76.0 113:184.0 115:459.0 116:227.0 117:406.0 118:167.0 119:229.0 121:37.0 122:66.0 124:225.0 129:565.0 131:516.0 132:187.0 133:938.0 135:153.0 137:32.0 138:53.0 140:11400.0 141:1426.0 142:1450.0 143:252.0 144:87.0 145:79.0 147:2770.0 148:205.0 149:527.0 150:112.0 152:56.0 158:335.0 159:132.0 160:47.0 161:59.0 167:37.0 168:89.0 170:174.0 171:68.0 172:129.0 173:41.0 174:94.0 175:71.0 178:97.0 181:14.0 183:52.0 184:68.0 185:36.0 187:73.0 188:191.0 189:7.0 191:52.0 194:23.0 196:28.0 206:36.0 211:42.0 212:24.0 214:244.0 215:107.0 216:109.0 228:105.0 229:65.0 230:8425.0 231:1487.0 232:456.0 235:14.0 237:23.0 239:17.0 244:28.0 250:36.0 255:28.0 279:45.0 285:37.0 288:28.0 289:23.0 290:24.0 298:33.0 299:49.0 304:201.0 305:68.0 306:55.0 312:16.0 313:15.0 314:14.0 315:31.0 317:15.0 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104:61.0 105:342.0 107:808.0 109:904.0 115:347.0 116:198.0 117:403.0 118:97.0 119:284.0 120:75.0 121:2779.0 122:325.0 125:234.0 127:250.0 128:171.0 133:448.0 135:1064.0 136:1879.0 137:1620.0 138:236.0 144:113.0 145:149.0 149:1294.0 150:232.0 151:355.0 152:376.0 160:102.0 161:519.0 163:212.0 164:9909.0 165:24472.0 166:2931.0 167:258.0 173:237.0 175:436.0 176:335.0 177:916.0 178:263.0 187:298.0 189:541.0 190:453.0 191:595.0 203:431.0 204:135.0 205:2514.0 206:308.0 207:3873.0 208:744.0 209:163.0 217:80.0 219:147.0 231:35.0 247:413.0 272:21.0 288:116.0 289:52.0 294:25.0 297:37.0 317:44.0 325:37.0 331:38.0 365:24.0 429:425.0 430:6144.0 431:3148.0 432:804.0 433:229.0 472:461.0 473:224.0 474:53.0 481:43.0 thymine 420133 255 C00178 1135 RWQNBRDOKXIBIV-UHFFFAOYSA-N 85:666.0 86:403.0 87:19.0 88:154.0 89:59.0 93:39.0 95:146.0 96:167.0 97:1054.0 98:449.0 99:544.0 100:1474.0 101:116.0 102:23.0 105:17.0 106:562.0 107:491.0 108:82.0 109:39.0 110:831.0 111:563.0 112:311.0 113:8547.0 114:897.0 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86:315.0 87:993.0 88:296.0 89:761.0 90:170.0 91:199.0 93:88.0 94:143.0 95:637.0 96:198.0 97:555.0 98:401.0 99:2720.0 100:964.0 101:6820.0 102:681.0 103:10367.0 104:790.0 105:668.0 109:307.0 111:3809.0 112:435.0 113:4473.0 114:564.0 115:1105.0 116:667.0 117:787.0 118:65.0 119:288.0 124:34.0 125:1815.0 126:288.0 127:3843.0 128:439.0 129:3217.0 130:471.0 131:1443.0 132:211.0 133:2376.0 134:328.0 137:202.0 138:28.0 139:81.0 140:63.0 141:578.0 142:1137.0 143:1994.0 144:213.0 145:97.0 146:99.0 147:9723.0 148:1575.0 149:989.0 150:116.0 151:217.0 153:123.0 154:65.0 155:21288.0 156:3228.0 157:3465.0 158:336.0 159:26.0 161:30.0 167:99.0 169:20431.0 170:21917.0 171:3726.0 172:658.0 173:100.0 174:38.0 175:26.0 177:61.0 178:40.0 179:63.0 185:18.0 189:271.0 201:39.0 203:35.0 204:21.0 215:125.0 216:35.0 217:534.0 218:131.0 219:36.0 223:17.0 224:22.0 229:15.0 230:116.0 231:33.0 232:32.0 235:36.0 236:26.0 237:15.0 238:22.0 240:70.0 242:34.0 243:22.0 244:46.0 245:130.0 246:48.0 248:23.0 249:30.0 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342:9.0 343:1.0 354:431.0 355:46.0 358:302.0 359:98.0 360:102.0 361:16.0 374:13.0 390:10.0 422:1.0 462:6.0 oleamide NIST 849710 144 C19670 5283387 FATBGEAMYMYZAF-KTKRTIGZSA-N 85:426.0 86:402.0 87:144.0 89:353.0 90:711.0 91:1369.0 92:194.0 93:400.0 94:235.0 95:556.0 96:526.0 97:627.0 98:214.0 99:199.0 100:1197.0 101:249.0 102:259.0 104:85.0 105:184.0 106:90.0 107:124.0 108:222.0 109:239.0 110:336.0 111:154.0 113:111.0 114:132.0 115:2827.0 116:11090.0 117:1116.0 118:448.0 119:161.0 120:59.0 121:55.0 122:381.0 123:147.0 124:172.0 125:88.0 126:316.0 127:230.0 128:10813.0 129:1513.0 130:1017.0 131:15183.0 132:1523.0 133:646.0 134:92.0 135:85.0 136:279.0 137:96.0 138:70.0 139:73.0 140:126.0 141:24.0 142:1006.0 143:186.0 144:10128.0 145:1593.0 146:433.0 147:258.0 148:135.0 151:91.0 152:98.0 153:44.0 154:230.0 155:142.0 156:240.0 157:149.0 158:962.0 159:164.0 160:109.0 162:32.0 163:55.0 164:79.0 165:60.0 167:55.0 168:109.0 169:188.0 170:501.0 171:142.0 172:240.0 173:149.0 176:49.0 180:52.0 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87:138.0 88:115.0 89:743.0 90:83.0 91:171.0 92:39.0 93:52.0 95:256.0 96:162.0 97:977.0 98:173.0 99:522.0 101:1457.0 102:162.0 103:3138.0 104:204.0 105:391.0 106:54.0 107:36.0 108:56.0 109:132.0 110:53.0 111:262.0 112:70.0 113:205.0 115:569.0 116:1378.0 117:8624.0 118:625.0 119:566.0 120:50.0 125:110.0 126:47.0 127:111.0 129:1655.0 130:3660.0 131:3655.0 132:694.0 133:5745.0 134:483.0 135:244.0 136:20.0 139:26.0 141:41.0 143:75.0 145:154.0 146:41.0 147:7066.0 148:1180.0 149:1103.0 150:97.0 151:48.0 153:16.0 155:19.0 159:68.0 160:25.0 162:20.0 163:52.0 166:14.0 167:29.0 169:25.0 173:25.0 174:33.0 175:302.0 176:60.0 177:266.0 179:48.0 184:26.0 185:16.0 186:19.0 189:156.0 191:56.0 197:16.0 204:576.0 205:7824.0 206:1274.0 207:625.0 208:74.0 209:26.0 221:43.0 226:12.0 231:12.0 243:14.0 250:25.0 251:23.0 257:28.0 258:14.0 259:16.0 265:17.0 266:15.0 279:20.0 284:22.0 288:12.0 296:19.0 310:32.0 311:30.0 317:13.0 324:12.0 339:22.0 341:108.0 343:23.0 354:11.0 368:20.0 374:12.0 375:21.0 377:22.0 384:29.0 386:29.0 396:16.0 398:15.0 400:12.0 402:21.0 407:35.0 413:16.0 416:14.0 418:21.0 421:22.0 425:25.0 426:17.0 427:18.0 438:25.0 440:13.0 441:15.0 452:14.0 456:11.0 458:16.0 459:26.0 461:17.0 472:13.0 473:36.0 477:26.0 478:12.0 482:20.0 484:22.0 486:20.0 488:16.0 491:20.0 495:13.0 496:16.0 497:18.0 499:18.0 octadecanol 755409 327 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N 85:3812.0 86:224.0 87:853.0 88:401.0 89:7207.0 90:593.0 91:2611.0 92:281.0 93:206.0 94:57.0 95:784.0 96:291.0 97:9121.0 98:859.0 99:2097.0 100:378.0 101:3627.0 102:510.0 103:8469.0 104:862.0 105:36.0 109:308.0 110:74.0 111:3878.0 112:352.0 113:980.0 115:1693.0 116:209.0 121:32.0 123:60.0 124:45.0 125:1173.0 126:164.0 127:120.0 129:1075.0 137:28.0 139:257.0 140:47.0 141:118.0 143:377.0 144:41.0 145:73.0 148:139.0 153:32.0 155:55.0 158:81.0 168:52.0 169:50.0 171:155.0 174:43.0 175:7.0 181:33.0 184:46.0 185:124.0 186:47.0 187:59.0 188:43.0 189:52.0 190:19.0 191:106.0 196:44.0 197:66.0 199:83.0 205:74.0 208:18.0 210:8.0 212:73.0 213:168.0 214:16.0 215:68.0 217:35.0 222:51.0 223:13.0 224:24.0 225:23.0 227:97.0 230:58.0 234:33.0 235:42.0 241:78.0 244:36.0 245:33.0 251:35.0 252:9.0 255:10.0 262:52.0 288:38.0 290:24.0 291:19.0 295:11.0 304:27.0 306:33.0 312:11.0 313:41.0 315:10.0 319:37.0 326:310.0 327:6103.0 328:1866.0 329:455.0 330:116.0 332:10.0 333:16.0 366:21.0 369:16.0 377:25.0 384:8.0 387:31.0 399:29.0 409:9.0 417:26.0 424:33.0 437:20.0 439:30.0 441:8.0 445:33.0 446:29.0 462:39.0 465:44.0 470:11.0 473:39.0 O-acetylserine 414914 174 C00979 99478 VZXPDPZARILFQX-BYPYZUCNSA-N 85:50.0 88:106.0 89:497.0 90:71.0 91:67.0 92:42.0 93:18.0 95:6.0 100:1115.0 101:583.0 102:369.0 103:258.0 104:89.0 107:294.0 108:42.0 110:29.0 111:25.0 112:39.0 114:153.0 115:82.0 116:2248.0 117:605.0 118:166.0 127:20.0 128:35.0 129:92.0 130:222.0 131:1052.0 132:2219.0 133:371.0 134:647.0 136:37.0 143:114.0 144:320.0 146:17.0 147:692.0 149:416.0 153:1.0 158:108.0 160:21.0 167:25.0 172:25.0 174:3344.0 175:330.0 176:118.0 182:14.0 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354:28.0 355:17.0 359:29.0 361:25.0 364:28.0 381:24.0 395:35.0 396:17.0 402:16.0 411:26.0 412:32.0 413:28.0 415:30.0 416:33.0 417:23.0 418:37.0 419:29.0 423:36.0 427:26.0 428:22.0 429:25.0 433:21.0 435:20.0 436:23.0 437:22.0 441:37.0 442:34.0 443:21.0 444:29.0 445:34.0 446:22.0 448:16.0 449:25.0 451:38.0 452:37.0 459:19.0 461:40.0 468:18.0 469:30.0 476:20.0 480:33.0 496:20.0 497:16.0 499:27.0 norleucine 374120 158 C01933 21236 LRQKBLKVPFOOQJ-YFKPBYRVSA-N 86:195.0 87:49.0 92:44.0 96:36.0 97:140.0 98:64.0 100:465.0 101:64.0 102:171.0 103:157.0 104:44.0 105:25.0 114:128.0 115:139.0 116:46.0 125:16.0 128:99.0 132:150.0 133:201.0 135:67.0 142:26.0 146:49.0 147:697.0 148:110.0 155:29.0 156:22.0 158:4797.0 159:573.0 160:189.0 170:55.0 171:30.0 174:34.0 182:19.0 186:22.0 193:22.0 194:18.0 195:24.0 196:18.0 200:21.0 201:16.0 202:25.0 203:18.0 204:25.0 218:64.0 219:30.0 232:109.0 233:35.0 234:21.0 240:30.0 241:22.0 242:15.0 243:48.0 256:19.0 260:46.0 268:17.0 272:17.0 275:28.0 280:16.0 282:16.0 287:15.0 296:16.0 300:51.0 303:16.0 310:22.0 311:14.0 312:20.0 313:21.0 314:20.0 317:15.0 328:20.0 337:17.0 339:17.0 340:15.0 345:16.0 358:20.0 363:19.0 368:14.0 383:17.0 397:22.0 401:21.0 409:27.0 412:19.0 414:14.0 419:16.0 423:25.0 430:22.0 444:21.0 446:19.0 448:28.0 451:17.0 453:17.0 455:21.0 464:21.0 471:16.0 479:22.0 482:19.0 491:16.0 496:18.0 nonadecanoic acid 822782 117 C16535 12591 ISYWECDDZWTKFF-UHFFFAOYSA-N 85:1502.0 89:30.0 101:20.0 117:3559.0 118:308.0 129:1734.0 130:140.0 131:491.0 132:1487.0 134:55.0 135:25.0 145:565.0 146:4.0 150:7.0 159:47.0 173:18.0 185:102.0 187:34.0 201:139.0 213:2.0 241:13.0 246:10.0 283:25.0 285:5.0 313:22.0 327:21.0 328:30.0 339:2.0 341:7.0 346:3.0 354:7.0 355:315.0 356:200.0 357:42.0 358:14.0 364:1.0 403:4.0 428:8.0 484:8.0 N-methylalanine 286855 130 C02721 5288725 GDFAOVXKHJXLEI-VKHMYHEASA-N 86:72.0 87:70.0 88:60.0 95:172.0 96:100.0 97:101.0 98:310.0 100:1409.0 101:515.0 103:438.0 109:19.0 112:26.0 113:30.0 114:381.0 115:214.0 116:41.0 117:123.0 119:88.0 125:26.0 127:344.0 128:166.0 129:205.0 130:17910.0 131:2153.0 132:165.0 133:555.0 137:14.0 141:36.0 142:98.0 143:94.0 144:50.0 145:44.0 146:118.0 147:859.0 148:610.0 149:322.0 150:27.0 151:15.0 152:21.0 154:24.0 158:64.0 162:20.0 163:27.0 164:14.0 165:25.0 168:24.0 172:33.0 174:45.0 177:20.0 178:17.0 180:44.0 182:31.0 187:154.0 192:20.0 196:24.0 199:43.0 204:248.0 205:113.0 213:46.0 214:35.0 215:37.0 216:38.0 217:32.0 218:92.0 219:14.0 220:61.0 225:21.0 238:29.0 254:19.0 255:16.0 258:25.0 260:29.0 261:10.0 264:19.0 267:40.0 272:22.0 273:17.0 274:29.0 276:17.0 278:37.0 279:29.0 280:37.0 282:26.0 284:14.0 285:16.0 289:11.0 292:18.0 294:23.0 295:39.0 297:32.0 298:10.0 299:36.0 300:29.0 302:15.0 303:11.0 305:39.0 308:44.0 309:38.0 311:28.0 312:26.0 313:38.0 314:25.0 315:39.0 316:34.0 317:35.0 318:28.0 320:46.0 321:28.0 322:16.0 323:22.0 324:43.0 325:28.0 329:34.0 330:36.0 331:39.0 332:49.0 333:24.0 334:24.0 336:31.0 337:31.0 338:21.0 339:19.0 342:26.0 346:17.0 348:25.0 350:32.0 351:43.0 352:19.0 354:25.0 357:29.0 358:23.0 360:24.0 361:28.0 364:22.0 365:34.0 366:28.0 370:43.0 372:41.0 374:27.0 375:7.0 376:46.0 377:36.0 381:33.0 384:26.0 385:23.0 387:26.0 388:40.0 389:15.0 391:25.0 393:15.0 394:24.0 395:42.0 397:37.0 398:29.0 399:22.0 400:41.0 401:34.0 402:15.0 403:37.0 404:17.0 405:23.0 406:26.0 407:18.0 408:36.0 409:24.0 410:31.0 411:40.0 412:27.0 414:22.0 415:27.0 416:17.0 417:41.0 418:25.0 419:21.0 420:40.0 421:35.0 422:15.0 423:30.0 428:33.0 429:29.0 430:9.0 431:24.0 433:46.0 434:11.0 440:8.0 441:19.0 442:23.0 445:6.0 446:35.0 448:41.0 449:22.0 450:23.0 452:34.0 454:49.0 455:36.0 457:23.0 459:40.0 464:7.0 465:23.0 467:45.0 469:33.0 470:10.0 471:17.0 472:33.0 474:33.0 475:37.0 477:33.0 479:36.0 480:42.0 481:10.0 482:39.0 484:19.0 485:25.0 486:18.0 488:26.0 489:13.0 492:8.0 495:30.0 497:14.0 nicotinic acid 366992 180 C00253 938 PVNIIMVLHYAWGP-UHFFFAOYSA-N 85:402.0 86:47.0 87:81.0 90:191.0 91:76.0 94:43.0 99:36.0 100:31.0 103:50.0 105:288.0 106:4046.0 107:327.0 109:67.0 110:145.0 118:33.0 122:66.0 123:45.0 126:72.0 129:143.0 134:280.0 135:48.0 136:4959.0 137:603.0 138:162.0 139:22.0 153:17.0 156:104.0 158:16.0 160:19.0 165:17.0 166:29.0 167:25.0 171:18.0 175:13.0 179:34.0 180:4823.0 181:551.0 182:132.0 184:156.0 195:164.0 196:32.0 198:40.0 200:20.0 201:26.0 202:22.0 205:27.0 220:19.0 228:101.0 229:39.0 230:25.0 232:32.0 243:16.0 244:25.0 256:34.0 291:21.0 305:12.0 317:27.0 337:13.0 339:18.0 344:18.0 346:25.0 347:25.0 352:16.0 356:23.0 357:17.0 364:16.0 367:20.0 372:15.0 377:19.0 379:17.0 380:19.0 384:13.0 387:14.0 394:27.0 402:17.0 410:12.0 418:28.0 422:24.0 425:32.0 428:14.0 430:25.0 435:14.0 440:35.0 443:19.0 451:20.0 456:16.0 465:18.0 472:29.0 473:19.0 494:13.0 497:13.0 N-acetylputrescine 595523 174 C02714 122356 KLZGKIDSEJWEDW-UHFFFAOYSA-N 85:3862.0 86:56152.0 87:6678.0 88:3311.0 89:518.0 90:72.0 93:1.0 94:49.0 95:146.0 96:2586.0 97:481.0 98:2104.0 99:2411.0 100:32618.0 101:5452.0 102:5394.0 103:1640.0 104:582.0 105:212.0 109:26.0 110:423.0 111:415.0 112:6397.0 113:2161.0 114:2504.0 115:2578.0 116:5494.0 117:3889.0 118:1034.0 119:497.0 120:23.0 122:1872.0 123:114.0 124:123.0 125:23.0 126:826.0 127:360.0 128:3154.0 129:1963.0 130:9631.0 131:4641.0 132:3486.0 133:2776.0 134:455.0 135:160.0 139:28.0 140:331.0 141:613.0 142:6290.0 143:1310.0 144:3739.0 145:1639.0 146:5636.0 147:13712.0 148:2387.0 149:1249.0 150:95.0 151:52.0 152:95.0 153:178.0 154:87.0 155:227.0 156:530.0 157:148.0 158:1426.0 159:362.0 160:399.0 161:186.0 162:42.0 163:8.0 165:15.0 166:12.0 168:58.0 169:390.0 170:933.0 171:440.0 172:2411.0 173:4506.0 174:103273.0 175:19468.0 176:9854.0 177:1238.0 178:270.0 182:6.0 183:119.0 184:176.0 185:326.0 186:440.0 187:142.0 188:125.0 189:62.0 190:98.0 191:80.0 197:212.0 198:27.0 199:52.0 200:332.0 201:5345.0 202:1116.0 203:326.0 207:1.0 212:49.0 214:40.0 215:108.0 216:456.0 217:2863.0 218:1472.0 219:315.0 220:28.0 232:173.0 233:18.0 241:2.0 243:188.0 244:13.0 245:25.0 257:29.0 259:3514.0 260:786.0 261:233.0 274:261.0 275:41.0 450:12.0 451:2.0 453:7.0 N-acetylornithine 694651 174 C00437 439232 JRLGPAXAGHMNOL-LURJTMIESA-N 85:29.0 86:114.0 97:39.0 100:114.0 116:34.0 142:63.0 174:720.0 175:119.0 176:31.0 N-acetylglutamate 604748 216 C00624 70914 RFMMMVDNIPUKGG-YFKPBYRVSA-N 85:107814.0 86:18458.0 87:11769.0 88:11138.0 89:14892.0 90:2982.0 91:3720.0 92:524.0 93:740.0 94:486.0 95:6384.0 96:2407.0 97:5303.0 98:35189.0 99:25848.0 100:19887.0 101:23815.0 102:9882.0 103:77075.0 104:9354.0 105:4287.0 106:699.0 107:415.0 108:1738.0 109:1106.0 110:2483.0 111:20118.0 112:15357.0 113:5447.0 114:10062.0 115:11909.0 116:108594.0 117:47576.0 118:12294.0 119:6445.0 120:703.0 121:557.0 122:267.0 123:124.0 124:1230.0 125:4404.0 126:166496.0 127:21377.0 128:6040.0 129:37019.0 130:31951.0 131:37579.0 132:11043.0 133:43197.0 134:7480.0 135:4064.0 136:709.0 137:280.0 138:1999.0 139:934.0 140:14772.0 141:5268.0 142:30289.0 143:10726.0 144:14135.0 145:12872.0 146:28630.0 147:69669.0 148:12460.0 149:25205.0 150:3795.0 151:1987.0 152:1140.0 153:22999.0 154:5018.0 155:1445.0 156:195019.0 157:45022.0 158:183647.0 159:65313.0 160:16541.0 161:3350.0 162:2353.0 163:1705.0 164:1003.0 165:843.0 166:641.0 167:330.0 168:514.0 169:3825.0 170:9647.0 171:6038.0 172:17669.0 173:9142.0 174:60911.0 175:12669.0 176:3460.0 177:973.0 178:325.0 179:733.0 180:494.0 181:347.0 182:2076.0 183:1229.0 184:15673.0 185:5443.0 186:98398.0 187:22656.0 188:6528.0 189:12610.0 190:2709.0 191:2631.0 192:1052.0 193:696.0 194:160.0 196:285.0 197:725.0 198:2226.0 199:5597.0 200:22415.0 201:7725.0 202:6117.0 203:2619.0 204:14199.0 205:3911.0 206:1546.0 207:206.0 208:155.0 210:398.0 211:566.0 212:388.0 213:275.0 214:1345.0 215:1201.0 216:132595.0 217:37251.0 218:9971.0 219:1712.0 220:518.0 221:50.0 223:149.0 224:132.0 225:260.0 226:3052.0 227:949.0 228:55985.0 229:9110.0 230:15162.0 231:4109.0 232:1748.0 233:1645.0 234:445.0 235:642.0 236:161.0 238:63.0 239:110.0 241:202.0 242:194.0 243:9674.0 244:3070.0 245:979.0 246:393.0 247:196.0 248:1287.0 249:1619.0 250:624.0 251:267.0 252:152.0 253:219.0 254:142.0 255:124.0 256:171.0 257:239.0 258:760.0 259:1802.0 260:642.0 261:927.0 262:305.0 263:212.0 265:107.0 266:91.0 267:119.0 268:125.0 269:67.0 270:130.0 271:149.0 272:458.0 273:299.0 274:637.0 275:382.0 276:16201.0 277:14476.0 278:5511.0 279:1758.0 280:475.0 281:66.0 282:121.0 283:104.0 284:429.0 285:230.0 286:143.0 287:167.0 288:314.0 289:2130.0 290:6194.0 291:2490.0 292:919.0 293:354.0 294:207.0 295:111.0 296:112.0 297:142.0 300:889.0 301:515.0 304:103.0 305:192.0 306:164.0 307:457.0 308:234.0 309:168.0 310:68.0 311:58.0 312:32.0 315:330.0 317:680.0 318:32817.0 319:10976.0 320:3888.0 321:745.0 322:182.0 323:62.0 324:21.0 325:2.0 331:9.0 333:526.0 334:217.0 335:130.0 336:26.0 339:7.0 341:20.0 343:6.0 344:35.0 345:51.0 346:28.0 347:31.0 348:132.0 349:59.0 350:20.0 351:10.0 352:12.0 356:11.0 358:132.0 359:72.0 360:34.0 361:43.0 362:39.0 363:21.0 367:4.0 369:7.0 371:18.0 374:17.0 375:24.0 376:71.0 377:30.0 378:29.0 379:120.0 380:50.0 381:25.0 383:6.0 384:18.0 386:24.0 387:58.0 388:51.0 390:57.0 391:18.0 394:22.0 398:5.0 400:1.0 404:46.0 405:34.0 406:10.0 420:14.0 422:9.0 423:1.0 425:6.0 426:10.0 427:9.0 435:25.0 436:7.0 437:7.0 439:8.0 440:10.0 442:1.0 443:12.0 444:6.0 445:20.0 447:2.0 448:6.0 449:1.0 450:7.0 451:9.0 452:3.0 455:10.0 456:10.0 458:2.0 463:16.0 465:27.0 466:21.0 468:15.0 470:2.0 474:3.0 476:5.0 477:6.0 478:1.0 480:4.0 482:3.0 483:1.0 487:1.0 490:1.0 491:9.0 493:2.0 494:15.0 495:34.0 497:8.0 498:6.0 499:6.0 500:6.0 N-acetyl-D-mannosamine 731858 319 OVRNDRQMDRJTHS-ZTVVOAFPSA-N 85:321.0 86:256.0 87:9706.0 88:473.0 89:2307.0 90:219.0 91:146.0 96:221.0 97:388.0 98:179.0 99:501.0 100:524.0 101:770.0 103:4395.0 104:306.0 105:213.0 107:32.0 109:61.0 110:101.0 111:126.0 112:182.0 113:327.0 114:293.0 115:417.0 116:1090.0 117:4543.0 118:497.0 119:376.0 122:86.0 123:82.0 125:96.0 127:330.0 128:170.0 129:5808.0 130:957.0 131:981.0 132:303.0 133:1955.0 134:255.0 135:159.0 137:164.0 139:81.0 140:81.0 141:305.0 142:228.0 143:631.0 144:392.0 146:66.0 147:8313.0 148:1168.0 149:683.0 150:100.0 152:74.0 153:87.0 154:269.0 155:183.0 156:216.0 157:1646.0 158:919.0 159:193.0 160:63.0 163:145.0 165:45.0 166:24.0 167:24.0 168:114.0 169:155.0 170:212.0 171:772.0 172:243.0 173:2190.0 174:385.0 175:219.0 177:105.0 179:87.0 181:63.0 182:26.0 183:144.0 185:132.0 186:283.0 188:53.0 189:827.0 190:189.0 194:27.0 195:130.0 196:84.0 199:79.0 200:269.0 201:217.0 202:2699.0 203:467.0 204:354.0 205:4015.0 206:781.0 207:351.0 209:67.0 210:108.0 211:72.0 212:86.0 213:492.0 214:75.0 217:769.0 222:70.0 223:81.0 224:68.0 225:100.0 226:64.0 227:152.0 228:75.0 229:418.0 231:544.0 232:120.0 233:71.0 234:31.0 235:29.0 236:33.0 237:80.0 238:121.0 240:37.0 241:34.0 243:494.0 244:129.0 248:35.0 253:33.0 254:20.0 255:223.0 256:54.0 258:34.0 260:58.0 266:57.0 268:57.0 269:143.0 270:68.0 271:51.0 274:312.0 275:81.0 276:41.0 279:44.0 282:22.0 283:28.0 284:58.0 285:124.0 286:53.0 288:24.0 292:22.0 293:40.0 294:39.0 297:20.0 298:48.0 300:48.0 301:64.0 302:15.0 303:39.0 309:19.0 310:20.0 313:52.0 314:53.0 315:28.0 319:1712.0 320:503.0 321:192.0 322:46.0 323:20.0 327:105.0 333:179.0 335:58.0 336:21.0 342:40.0 343:35.0 344:27.0 346:35.0 348:21.0 356:19.0 365:20.0 368:79.0 371:23.0 374:54.0 375:24.0 380:15.0 382:121.0 384:82.0 386:33.0 395:19.0 397:22.0 401:16.0 402:35.0 404:23.0 407:44.0 409:15.0 410:34.0 412:49.0 416:27.0 417:52.0 418:48.0 420:19.0 423:29.0 430:22.0 438:35.0 444:39.0 446:27.0 448:29.0 458:75.0 460:32.0 462:53.0 466:19.0 468:28.0 471:29.0 472:17.0 480:15.0 483:15.0 486:22.0 490:23.0 493:28.0 496:17.0 n-acetyl-d-hexosamine 746341 319 C03878 24139 OVRNDRQMDRJTHS-FMDGEEDCSA-N 85:448.0 86:230.0 88:655.0 89:9641.0 90:778.0 99:345.0 100:2544.0 101:2131.0 102:964.0 103:45456.0 104:4561.0 105:1970.0 106:10.0 113:655.0 114:2492.0 115:766.0 116:104.0 117:11596.0 118:1129.0 119:1434.0 126:279.0 127:100.0 128:346.0 129:15183.0 130:2624.0 131:3200.0 133:18066.0 134:1988.0 135:689.0 140:72.0 141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0 N-acetyl-D-galactosamine 723255 202 85:627.0 86:261.0 87:21356.0 88:1373.0 89:5326.0 90:130.0 91:161.0 95:237.0 96:68.0 97:1088.0 98:343.0 99:1634.0 100:2143.0 101:1471.0 102:1075.0 103:9375.0 104:938.0 105:1028.0 107:87.0 108:134.0 109:278.0 111:454.0 112:509.0 113:954.0 114:629.0 115:703.0 116:3570.0 117:10573.0 118:1265.0 119:647.0 120:158.0 122:136.0 123:291.0 124:123.0 125:136.0 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321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0 hexitol 704741 217 C00392 453 FBPFZTCFMRRESA-UHFFFAOYSA-N 85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0 hexadecylglycerol NIST 867593 205 OOWQBDFWEXAXPB-UHFFFAOYSA-N 85:8744.0 86:578.0 87:1216.0 88:1214.0 89:4931.0 90:533.0 91:781.0 92:44.0 93:250.0 94:167.0 95:1193.0 96:711.0 97:3878.0 98:905.0 99:2281.0 100:306.0 101:7992.0 102:907.0 103:12467.0 104:903.0 105:1844.0 106:137.0 107:212.0 108:203.0 109:527.0 110:203.0 111:1123.0 112:450.0 113:823.0 115:2952.0 116:5985.0 117:34930.0 118:3298.0 119:2669.0 120:178.0 121:191.0 122:110.0 123:209.0 124:134.0 125:609.0 126:225.0 127:198.0 129:6387.0 130:12702.0 131:12726.0 132:2986.0 133:19640.0 134:2196.0 135:1231.0 136:122.0 137:62.0 138:70.0 139:194.0 140:115.0 141:94.0 142:57.0 143:232.0 144:97.0 145:975.0 146:227.0 147:28651.0 148:4580.0 149:3947.0 150:468.0 151:229.0 152:29.0 153:43.0 154:40.0 155:156.0 156:34.0 157:66.0 158:78.0 159:246.0 160:97.0 161:162.0 163:293.0 165:65.0 166:53.0 168:24.0 169:131.0 172:23.0 173:62.0 174:112.0 175:1798.0 176:379.0 177:1400.0 178:172.0 179:87.0 181:89.0 184:45.0 185:62.0 186:42.0 187:18.0 188:59.0 189:583.0 190:94.0 191:195.0 192:52.0 193:73.0 195:47.0 199:37.0 203:129.0 204:2333.0 205:27199.0 206:5194.0 207:2057.0 208:208.0 209:70.0 210:15.0 212:16.0 216:20.0 218:93.0 219:79.0 220:56.0 221:170.0 222:110.0 223:102.0 227:19.0 234:38.0 239:52.0 240:26.0 241:40.0 243:16.0 245:14.0 251:47.0 252:19.0 253:154.0 254:52.0 260:32.0 262:51.0 263:58.0 271:15.0 272:26.0 280:149.0 281:73.0 282:36.0 287:13.0 290:22.0 296:28.0 297:25.0 299:106.0 307:14.0 312:66.0 313:707.0 314:294.0 315:112.0 326:24.0 329:15.0 330:14.0 333:19.0 342:18.0 344:25.0 352:14.0 354:17.0 355:126.0 356:178.0 357:164.0 358:31.0 359:37.0 362:25.0 364:97.0 370:144.0 371:116.0 372:36.0 374:23.0 375:22.0 376:19.0 388:21.0 390:16.0 395:22.0 402:23.0 426:19.0 444:30.0 445:127.0 446:66.0 447:56.0 heptadecanoic acid 751309 117 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 guanosine 954962 324 C00387 6802 NYHBQMYGNKIUIF-UUOKFMHZSA-N 85:1543.0 86:695.0 87:960.0 88:305.0 89:2775.0 90:249.0 91:343.0 93:203.0 94:284.0 95:499.0 96:239.0 97:2078.0 98:737.0 99:4070.0 100:2326.0 101:4073.0 102:1037.0 103:34450.0 104:3406.0 105:1568.0 106:62.0 107:214.0 109:142.0 110:455.0 111:1465.0 112:454.0 113:1897.0 114:483.0 115:8354.0 116:2447.0 117:6988.0 118:924.0 119:1155.0 120:232.0 121:117.0 122:147.0 123:259.0 124:207.0 125:458.0 126:538.0 127:917.0 128:347.0 129:8734.0 130:1540.0 131:5420.0 132:1425.0 133:6822.0 134:1511.0 135:1021.0 136:292.0 137:132.0 138:600.0 139:302.0 140:531.0 141:1713.0 142:1027.0 143:3986.0 144:981.0 145:1559.0 146:2839.0 147:27792.0 148:4607.0 149:3282.0 150:543.0 151:415.0 152:307.0 153:1353.0 154:308.0 155:706.0 156:2088.0 157:3224.0 158:2370.0 159:678.0 160:408.0 161:224.0 162:222.0 163:409.0 164:248.0 165:886.0 166:3125.0 167:575.0 168:444.0 169:7379.0 170:1166.0 171:3233.0 172:586.0 173:871.0 174:546.0 175:362.0 176:163.0 177:359.0 178:193.0 179:571.0 180:716.0 181:329.0 182:440.0 183:244.0 184:236.0 185:98.0 186:101.0 187:305.0 188:221.0 189:1982.0 190:1372.0 191:1608.0 192:622.0 193:690.0 194:431.0 195:354.0 196:284.0 197:211.0 198:374.0 199:110.0 201:253.0 202:87.0 203:387.0 204:1826.0 205:986.0 206:945.0 207:1068.0 208:1030.0 209:430.0 210:407.0 211:136.0 212:78.0 213:59.0 214:21.0 215:525.0 216:169.0 217:10591.0 218:2542.0 219:1259.0 220:489.0 221:723.0 222:590.0 223:337.0 224:301.0 225:64.0 226:49.0 227:37.0 229:697.0 230:11215.0 231:3428.0 232:1503.0 233:315.0 234:380.0 235:110.0 236:239.0 237:303.0 238:841.0 239:312.0 240:159.0 241:64.0 242:24.0 243:8321.0 244:2037.0 245:25735.0 246:5652.0 247:2341.0 248:587.0 249:142.0 250:260.0 251:664.0 252:232.0 253:273.0 254:70.0 255:8.0 257:418.0 258:440.0 259:3621.0 260:888.0 261:351.0 262:262.0 263:172.0 264:3343.0 265:841.0 266:504.0 267:197.0 268:55.0 271:152.0 272:26.0 273:28.0 274:59.0 275:26.0 276:134.0 277:167.0 278:965.0 279:784.0 280:16955.0 281:4530.0 282:1983.0 283:512.0 284:24.0 285:11.0 286:24.0 287:5.0 288:79.0 290:77.0 291:115.0 292:272.0 293:296.0 294:2118.0 295:4048.0 296:5363.0 297:1547.0 298:410.0 299:331.0 300:40.0 301:59.0 302:58.0 304:91.0 305:103.0 306:271.0 307:61.0 308:924.0 309:397.0 310:93.0 311:34.0 313:66.0 314:43.0 316:60.0 317:37.0 318:106.0 319:241.0 320:467.0 321:212.0 322:254.0 323:388.0 324:26146.0 325:7164.0 326:2744.0 327:594.0 328:158.0 329:17.0 330:26.0 331:85.0 332:68.0 333:126.0 334:50.0 335:46.0 336:207.0 337:85.0 338:114.0 339:26.0 340:20.0 341:119.0 342:70.0 344:24.0 345:32.0 346:14.0 347:28.0 348:694.0 349:228.0 350:187.0 351:97.0 352:1658.0 353:655.0 354:394.0 355:227.0 356:19.0 357:23.0 358:32.0 359:13.0 360:60.0 361:766.0 362:290.0 363:78.0 364:55.0 365:10.0 366:370.0 367:580.0 368:5554.0 369:2081.0 370:949.0 371:149.0 372:46.0 374:17.0 375:25.0 376:16.0 378:54.0 379:7.0 380:59.0 381:9.0 382:36.0 383:90.0 384:12.0 385:11.0 391:56.0 392:63.0 393:68.0 394:1375.0 395:505.0 396:369.0 397:77.0 401:83.0 404:26.0 406:34.0 407:8.0 408:140.0 409:289.0 410:2972.0 411:1154.0 412:488.0 413:73.0 414:8.0 415:113.0 422:502.0 423:234.0 424:151.0 425:540.0 426:224.0 427:53.0 429:17.0 431:28.0 434:38.0 435:16.0 436:22.0 437:15.0 438:19.0 440:5.0 446:31.0 448:84.0 450:33.0 451:15.0 455:10.0 463:43.0 464:86.0 465:64.0 468:21.0 469:2.0 475:55.0 476:12.0 480:21.0 482:144.0 483:82.0 484:38.0 485:6.0 488:23.0 490:28.0 495:9.0 496:10.0 497:6.0 guanine 744307 352 C00242 764 UYTPUPDQBNUYGX-UHFFFAOYSA-N 85:485.0 86:288.0 87:42.0 89:317.0 95:86.0 98:175.0 99:1474.0 100:782.0 101:980.0 102:75.0 103:1581.0 104:106.0 105:14.0 110:49.0 111:272.0 112:15.0 113:289.0 114:183.0 115:231.0 116:930.0 117:753.0 118:116.0 119:40.0 122:16.0 124:27.0 125:94.0 126:14.0 127:102.0 128:117.0 129:1922.0 130:538.0 131:1046.0 132:378.0 133:1248.0 135:247.0 137:42.0 138:19.0 139:86.0 140:23.0 141:220.0 142:118.0 143:248.0 144:113.0 147:4446.0 148:756.0 149:176.0 150:97.0 151:97.0 152:90.0 153:92.0 154:46.0 155:352.0 157:444.0 158:525.0 159:73.0 160:58.0 163:35.0 165:70.0 166:233.0 167:87.0 168:135.0 169:322.0 170:81.0 171:822.0 172:106.0 173:198.0 175:11.0 177:30.0 178:8.0 180:330.0 181:146.0 182:37.0 183:59.0 186:24.0 187:16.0 188:10.0 189:171.0 190:207.0 191:269.0 192:54.0 193:89.0 194:20.0 195:13.0 196:7.0 197:139.0 198:137.0 201:15.0 202:23.0 203:165.0 204:369.0 205:188.0 206:107.0 208:55.0 209:51.0 211:438.0 212:62.0 213:6.0 214:24.0 217:1578.0 218:415.0 219:230.0 221:68.0 223:36.0 225:108.0 226:21.0 227:58.0 229:9.0 230:74.0 233:2.0 237:118.0 238:518.0 239:83.0 240:86.0 243:96.0 244:45.0 245:29.0 246:75.0 247:59.0 248:6.0 251:34.0 253:46.0 261:1.0 262:224.0 263:42.0 264:699.0 265:158.0 266:18.0 267:52.0 269:69.0 277:24.0 278:199.0 279:133.0 280:357.0 281:124.0 282:58.0 283:52.0 284:164.0 285:29.0 293:127.0 294:147.0 295:61.0 299:1311.0 300:316.0 301:137.0 305:39.0 307:10.0 309:40.0 314:153.0 315:528.0 316:182.0 317:116.0 320:26.0 322:33.0 323:28.0 326:4.0 336:140.0 338:6.0 339:13.0 347:19.0 350:70.0 351:141.0 352:5273.0 353:1927.0 354:731.0 355:133.0 356:73.0 357:402.0 358:114.0 359:13.0 360:9.0 364:14.0 366:85.0 367:1133.0 368:481.0 369:181.0 370:150.0 371:31.0 387:420.0 388:153.0 389:92.0 390:24.0 404:6.0 419:2.0 423:10.0 448:9.0 450:43.0 468:1.0 470:5.0 472:8.0 473:14.0 482:14.0 493:2.0 glycyl-proline 691662 174 3013625 KZNQNBZMBZJQJO-YFKPBYRVSA-N 86:110410.0 87:18469.0 88:5410.0 89:305.0 90:1180.0 92:179.0 94:904.0 96:3134.0 97:1552.0 98:8378.0 99:3530.0 100:58649.0 101:13921.0 102:20729.0 103:27199.0 104:2954.0 105:2138.0 106:253.0 108:417.0 109:4375.0 110:4363.0 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324:43.0 325:52.0 329:71.0 331:146.0 332:98.0 347:20.0 348:32.0 349:66.0 356:7.0 358:70.0 359:78.0 360:71.0 361:1011.0 362:372.0 363:206.0 364:13.0 365:27.0 367:19.0 371:44.0 377:25.0 378:47.0 379:25.0 381:47.0 382:17.0 384:34.0 386:46.0 389:48.0 390:63.0 393:34.0 414:50.0 419:37.0 426:14.0 451:13.0 470:21.0 499:35.0 caprylic acid 343457 201 C06423 379 WWZKQHOCKIZLMA-UHFFFAOYSA-N 85:59.0 86:798.0 87:223.0 88:510.0 89:1377.0 90:189.0 95:33.0 97:16.0 98:32.0 99:40.0 100:399.0 101:2158.0 102:361.0 103:5236.0 104:718.0 105:608.0 106:42.0 109:166.0 110:56.0 113:210.0 114:71.0 115:93.0 116:330.0 117:11722.0 118:1237.0 119:890.0 120:77.0 126:65.0 129:2848.0 130:455.0 131:1940.0 132:1583.0 133:4028.0 134:684.0 135:115.0 140:1.0 142:10.0 143:100.0 145:423.0 146:62.0 147:4390.0 148:1733.0 149:996.0 150:204.0 155:2.0 156:2.0 157:95.0 159:256.0 161:22.0 163:118.0 164:33.0 168:151.0 173:69.0 174:1128.0 175:777.0 176:295.0 177:209.0 187:36.0 188:13.0 192:30.0 199:2.0 200:2.0 201:2573.0 202:416.0 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acid 452386 229 C01571 2969 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 butane-2,3-diol NIST 205778 117 C03046 262 OWBTYPJTUOEWEK-UHFFFAOYSA-N 86:129.0 87:1127.0 88:621.0 94:64.0 101:985.0 102:817.0 103:711.0 104:132.0 105:215.0 106:25.0 110:70.0 113:133.0 115:634.0 116:608.0 117:34024.0 118:3483.0 119:1369.0 120:52.0 125:36.0 127:157.0 129:384.0 131:1115.0 132:285.0 133:2648.0 135:67.0 138:16.0 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477:34.0 478:13.0 481:48.0 495:15.0 biphenyl 426625 154 89:3302.0 97:316.0 107:235.0 124:383.0 136:397.0 137:350.0 139:89.0 152:471.0 154:23828.0 155:316.0 156:3822.0 157:1218.0 174:2709.0 175:157.0 183:108.0 184:13.0 187:110.0 216:13.0 228:376.0 229:264.0 274:94.0 277:19.0 279:11.0 313:1.0 323:3.0 324:4.0 332:5.0 336:1.0 353:1.0 368:1.0 398:3.0 403:2.0 405:7.0 407:4.0 418:2.0 421:5.0 424:3.0 425:11.0 427:3.0 431:2.0 438:6.0 440:3.0 442:4.0 445:1.0 446:8.0 454:1.0 460:3.0 466:1.0 470:3.0 486:1.0 487:4.0 490:2.0 491:5.0 494:3.0 496:2.0 499:9.0 beta-sitosterol 1128225 129 C01753 222284 KZJWDPNRJALLNS-VJSFXXLFSA-N 85:2766.0 86:101.0 87:57.0 89:458.0 91:5648.0 92:1009.0 93:4837.0 94:854.0 95:7005.0 96:398.0 97:1583.0 98:69.0 99:841.0 101:529.0 102:39.0 103:648.0 104:289.0 105:5798.0 106:1007.0 107:5082.0 108:945.0 109:3381.0 110:296.0 111:1228.0 112:109.0 113:310.0 114:25.0 115:1041.0 116:430.0 117:2402.0 118:725.0 119:4929.0 120:2342.0 121:4665.0 122:692.0 123:1370.0 124:121.0 125:512.0 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409:21.0 411:18.0 416:40.0 418:27.0 423:21.0 429:17.0 432:23.0 434:5.0 437:2.0 439:23.0 440:12.0 441:19.0 444:21.0 447:8.0 453:2.0 457:16.0 458:30.0 470:10.0 471:99.0 472:88.0 474:6.0 476:17.0 478:18.0 480:6.0 481:6.0 485:33.0 486:298.0 487:263.0 488:96.0 490:18.0 493:1.0 495:11.0 beta-mannosylglycerate 775654 204 UKNDPWQFDLJVSJ-USFZCOCPSA-N 87:165.0 89:142.0 95:26.0 98:135.0 99:61.0 100:61.0 101:609.0 103:1493.0 109:16.0 113:92.0 114:72.0 116:327.0 117:1271.0 118:90.0 119:184.0 121:140.0 129:1373.0 130:253.0 131:326.0 133:779.0 134:207.0 141:19.0 143:1202.0 144:115.0 145:80.0 147:3623.0 150:77.0 155:157.0 157:234.0 160:152.0 161:343.0 162:2.0 163:86.0 169:403.0 170:2.0 172:3.0 175:91.0 176:3.0 177:614.0 178:3.0 179:20.0 181:18.0 182:12.0 183:34.0 184:8.0 185:39.0 187:15.0 189:731.0 190:81.0 191:511.0 192:20.0 193:77.0 194:9.0 195:15.0 199:7.0 201:144.0 203:185.0 204:8242.0 205:2286.0 206:802.0 207:98.0 208:54.0 209:19.0 211:98.0 215:42.0 217:2244.0 218:676.0 219:378.0 220:59.0 221:138.0 222:25.0 230:4.0 231:166.0 232:26.0 233:40.0 237:29.0 240:13.0 243:109.0 245:41.0 246:24.0 247:33.0 249:868.0 250:180.0 251:98.0 253:94.0 254:10.0 255:41.0 257:55.0 259:49.0 262:67.0 263:1.0 265:31.0 269:42.0 270:12.0 271:68.0 275:53.0 277:13.0 279:2.0 282:8.0 286:35.0 289:6.0 291:32.0 293:3.0 297:25.0 299:17.0 303:22.0 305:14.0 306:3.0 315:9.0 317:2.0 318:42.0 319:97.0 320:1.0 329:36.0 331:9.0 334:9.0 337:29.0 340:13.0 343:21.0 345:62.0 356:19.0 361:9.0 363:40.0 374:3.0 383:68.0 385:4.0 403:5.0 405:4.0 408:1.0 417:5.0 429:6.0 431:9.0 437:26.0 461:12.0 beta-glutamic acid 525547 232 C05574 73064 BBJIPMIXTXKYLZ-UHFFFAOYSA-N 85:333.0 86:220.0 88:96.0 95:148.0 96:59.0 98:246.0 99:360.0 100:5232.0 101:740.0 102:106.0 110:86.0 114:463.0 115:338.0 116:303.0 117:1332.0 118:115.0 119:148.0 132:163.0 133:632.0 134:116.0 144:264.0 146:71.0 147:3261.0 148:479.0 163:139.0 172:233.0 173:60.0 174:357.0 185:38.0 188:586.0 189:211.0 190:62.0 191:53.0 200:139.0 204:51.0 216:650.0 230:64.0 232:4033.0 233:826.0 234:395.0 235:32.0 246:61.0 258:102.0 259:146.0 261:17.0 306:216.0 307:109.0 308:40.0 331:27.0 332:23.0 347:21.0 348:263.0 349:144.0 350:41.0 440:20.0 beta-gentiobiose 965352 160 C08240 441422 DLRVVLDZNNYCBX-LIZSDCNHSA-N 85:1429.0 86:721.0 87:1340.0 88:666.0 89:9018.0 90:749.0 91:536.0 92:96.0 93:135.0 94:142.0 95:134.0 96:89.0 97:641.0 98:223.0 99:1242.0 100:2366.0 101:8618.0 102:2362.0 103:22500.0 104:1984.0 105:4901.0 106:339.0 107:183.0 109:858.0 110:33.0 111:683.0 112:262.0 113:1304.0 114:964.0 115:1755.0 116:4243.0 117:12702.0 118:1086.0 119:1415.0 120:139.0 121:184.0 125:66.0 126:100.0 127:843.0 128:487.0 129:18217.0 130:2984.0 131:4802.0 132:675.0 133:8566.0 134:1035.0 135:603.0 136:72.0 137:42.0 138:83.0 139:201.0 140:112.0 141:504.0 142:928.0 143:3553.0 144:392.0 145:1237.0 146:211.0 147:33994.0 148:5494.0 149:4676.0 150:421.0 151:277.0 152:72.0 153:392.0 154:205.0 155:1929.0 156:475.0 157:2579.0 158:723.0 159:501.0 160:15436.0 161:7488.0 162:1052.0 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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 adipic acid 474435 111 C06104 196 WNLRTRBMVRJNCN-UHFFFAOYSA-N 85:2037.0 86:2852.0 87:703.0 88:641.0 89:904.0 90:27.0 91:64.0 92:167.0 93:122.0 94:58.0 95:60.0 96:79.0 97:441.0 99:4029.0 100:405.0 101:502.0 102:524.0 105:259.0 107:59.0 108:26.0 109:187.0 110:362.0 111:58622.0 112:3744.0 113:1086.0 114:171.0 115:1351.0 116:2824.0 117:11244.0 118:1055.0 119:703.0 120:50.0 123:10.0 124:19.0 125:208.0 126:57.0 128:229.0 129:9390.0 130:2687.0 131:1989.0 132:910.0 133:3866.0 134:574.0 135:363.0 136:36.0 137:28.0 139:134.0 140:91.0 141:22408.0 142:2976.0 143:1671.0 144:12.0 145:426.0 146:254.0 147:25012.0 148:3888.0 149:5613.0 150:383.0 151:303.0 152:35.0 154:141.0 155:180.0 157:2340.0 158:564.0 159:5456.0 160:659.0 161:232.0 162:24.0 163:64.0 164:48.0 166:40.0 167:18.0 170:81.0 171:29.0 172:8835.0 173:1327.0 174:429.0 175:115.0 177:33.0 181:23.0 183:89.0 184:59.0 185:7436.0 186:765.0 187:338.0 188:18.0 189:114.0 191:28.0 197:13.0 198:23.0 199:48.0 200:825.0 201:305.0 202:94.0 203:216.0 204:1408.0 205:327.0 206:103.0 207:55.0 211:18.0 213:19.0 215:387.0 216:72.0 217:1764.0 218:417.0 219:176.0 220:55.0 222:21.0 225:9.0 226:21.0 228:29.0 229:113.0 230:49.0 231:404.0 232:97.0 234:22.0 235:18.0 236:13.0 237:39.0 240:33.0 242:13.0 243:27.0 245:35.0 246:12.0 247:307.0 248:117.0 249:47.0 250:36.0 251:46.0 252:14.0 253:31.0 254:29.0 255:16.0 259:33.0 261:61.0 262:34.0 263:32.0 264:19.0 272:17.0 273:20.0 274:40.0 275:3283.0 276:745.0 278:61.0 284:31.0 286:15.0 288:16.0 290:49.0 291:28.0 292:40.0 297:26.0 298:39.0 304:22.0 307:23.0 310:16.0 314:31.0 315:21.0 316:32.0 318:37.0 321:28.0 322:22.0 323:26.0 324:33.0 325:17.0 327:23.0 328:36.0 329:33.0 330:27.0 332:22.0 333:26.0 335:32.0 336:29.0 342:11.0 343:15.0 345:14.0 348:24.0 349:20.0 350:32.0 354:29.0 359:37.0 361:17.0 363:13.0 364:26.0 365:35.0 369:24.0 373:26.0 374:22.0 375:13.0 377:43.0 380:30.0 382:15.0 387:26.0 389:23.0 391:38.0 392:15.0 393:42.0 398:31.0 400:17.0 406:24.0 407:18.0 408:33.0 411:29.0 413:39.0 417:38.0 421:20.0 423:28.0 424:17.0 426:34.0 427:20.0 428:20.0 430:18.0 432:15.0 435:15.0 436:12.0 437:36.0 438:25.0 439:30.0 441:14.0 444:42.0 446:28.0 448:19.0 450:25.0 455:27.0 456:32.0 458:27.0 460:28.0 461:19.0 462:27.0 465:14.0 467:38.0 468:29.0 470:25.0 472:17.0 474:10.0 475:20.0 476:36.0 478:18.0 483:35.0 484:30.0 485:36.0 486:15.0 488:31.0 490:28.0 492:37.0 493:26.0 494:18.0 495:44.0 496:28.0 497:23.0 499:33.0 adenosine 918039 236 C00212 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 adenine 646701 264 85:54.0 86:321.0 89:1488.0 90:133.0 93:347.0 98:87.0 99:756.0 100:1997.0 101:198.0 102:25.0 103:6633.0 104:1287.0 105:1860.0 109:62.0 110:219.0 111:200.0 113:321.0 114:523.0 116:1348.0 117:506.0 121:161.0 122:80.0 123:239.0 128:119.0 129:1675.0 130:525.0 131:379.0 133:1394.0 137:80.0 138:66.0 139:31.0 141:189.0 142:302.0 146:278.0 147:8308.0 149:2849.0 150:76.0 152:58.0 155:355.0 157:2692.0 158:537.0 160:10501.0 161:1722.0 162:330.0 163:474.0 164:149.0 165:406.0 167:187.0 168:172.0 169:444.0 170:63.0 171:74.0 172:1038.0 173:172.0 176:282.0 180:121.0 182:111.0 183:71.0 184:1.0 186:179.0 187:151.0 188:246.0 189:1140.0 190:280.0 191:1102.0 192:956.0 193:19.0 201:229.0 202:188.0 204:3450.0 205:9674.0 206:2014.0 207:311.0 209:151.0 214:64.0 216:173.0 223:107.0 227:49.0 229:1621.0 232:27.0 234:387.0 236:27.0 238:24.0 239:21.0 241:3.0 242:5.0 243:646.0 245:13.0 247:136.0 250:27.0 252:10.0 255:20.0 259:11.0 260:19.0 262:53.0 263:77.0 264:5424.0 265:1131.0 266:455.0 267:160.0 269:60.0 271:293.0 273:4.0 275:34.0 276:91.0 277:70.0 278:144.0 279:815.0 280:257.0 281:115.0 282:2.0 285:3.0 286:25.0 288:5.0 291:164.0 292:192.0 294:9.0 299:3.0 300:112.0 301:2.0 304:22.0 305:18.0 306:67.0 307:1059.0 308:382.0 309:186.0 310:1.0 311:7.0 312:2.0 316:9.0 317:2.0 318:237.0 319:14938.0 320:4022.0 321:1397.0 322:308.0 323:9.0 327:4.0 330:71.0 331:66.0 333:34.0 334:12.0 335:4.0 337:4.0 338:3.0 339:3.0 340:1.0 341:41.0 342:47.0 343:24.0 345:32.0 352:2.0 353:1.0 355:75.0 356:1.0 357:2.0 359:11.0 361:886.0 362:390.0 363:122.0 364:106.0 365:256.0 366:64.0 368:3.0 370:2.0 371:16.0 372:1.0 373:2.0 374:76.0 376:40.0 377:9.0 378:11.0 380:6.0 381:9.0 382:5.0 384:24.0 388:2.0 389:3.0 390:12.0 391:2.0 393:1.0 394:144.0 395:3.0 396:2.0 399:1.0 401:30.0 404:1.0 405:4.0 414:13.0 415:12.0 421:4.0 422:5.0 423:8.0 424:3.0 430:69.0 431:77.0 432:3.0 433:45.0 437:4.0 440:1.0 445:17.0 446:33.0 448:4.0 449:17.0 463:6.0 464:21.0 465:17.0 466:2.0 467:45.0 475:10.0 478:1.0 480:4.0 483:1.0 484:1.0 489:6.0 acetophenone NIST 238615 105 C07113 7410 KWOLFJPFCHCOCG-UHFFFAOYSA-N 86:906.0 88:164.0 89:151.0 90:168.0 91:361.0 93:122.0 100:74.0 101:78.0 105:13689.0 106:1307.0 107:1282.0 108:48.0 109:132.0 110:664.0 111:19.0 113:175.0 118:297.0 120:3526.0 121:255.0 122:31.0 123:5.0 124:44.0 130:1267.0 134:1971.0 135:186.0 136:84.0 137:138.0 140:164.0 143:283.0 144:14.0 146:236.0 151:431.0 152:157.0 153:77.0 154:24.0 155:143.0 164:6.0 167:4.0 170:21.0 173:13.0 179:24.0 184:501.0 186:37.0 199:285.0 203:30.0 207:37.0 208:47.0 212:19.0 213:2.0 217:31.0 219:40.0 220:41.0 224:34.0 226:15.0 240:10.0 244:350.0 245:20.0 246:8.0 248:34.0 252:4.0 256:1.0 262:78.0 263:23.0 266:4.0 268:22.0 269:9.0 272:8.0 274:24.0 277:1.0 281:16.0 282:27.0 292:19.0 299:19.0 300:28.0 303:19.0 307:10.0 308:9.0 310:12.0 314:15.0 317:1.0 322:4.0 338:5.0 340:49.0 347:15.0 354:13.0 370:14.0 374:1.0 379:22.0 381:17.0 388:20.0 392:9.0 394:2.0 400:29.0 408:21.0 409:1.0 412:9.0 418:5.0 422:10.0 424:6.0 428:2.0 431:8.0 433:5.0 437:52.0 443:6.0 450:7.0 451:1.0 465:28.0 473:19.0 487:1.0 497:23.0 6-hydroxynicotinic acid 510614 268 85:189.0 89:181.0 90:79.0 92:23.0 93:53.0 94:107.0 95:284.0 96:64.0 97:69.0 100:186.0 101:258.0 105:41.0 106:45.0 108:50.0 109:46.0 111:64.0 112:73.0 115:23.0 116:93.0 119:115.0 120:91.0 121:56.0 122:138.0 123:136.0 124:69.0 125:31.0 127:207.0 128:90.0 132:36.0 133:194.0 134:48.0 135:68.0 136:126.0 138:51.0 140:25.0 142:69.0 146:32.0 150:67.0 151:125.0 152:149.0 153:24.0 159:50.0 161:47.0 165:90.0 167:45.0 172:67.0 178:11.0 179:95.0 180:104.0 182:56.0 183:39.0 184:64.0 185:446.0 186:61.0 189:72.0 190:26.0 194:308.0 195:40.0 196:268.0 197:36.0 201:28.0 205:53.0 206:34.0 207:30.0 211:35.0 216:30.0 217:29.0 218:62.0 219:13.0 220:45.0 223:28.0 224:357.0 225:60.0 226:90.0 227:45.0 229:33.0 233:28.0 235:34.0 236:43.0 238:26.0 240:24.0 241:24.0 242:33.0 244:74.0 253:40.0 255:24.0 264:31.0 266:43.0 267:68.0 268:3674.0 269:567.0 270:204.0 272:38.0 273:41.0 276:28.0 277:25.0 279:26.0 280:20.0 282:427.0 283:366.0 284:73.0 285:10.0 286:36.0 287:34.0 290:13.0 291:53.0 294:24.0 298:26.0 303:40.0 309:42.0 310:20.0 311:35.0 316:17.0 321:19.0 324:41.0 326:28.0 331:13.0 337:37.0 340:29.0 348:47.0 351:32.0 356:13.0 359:24.0 360:39.0 362:43.0 363:28.0 366:17.0 369:44.0 376:29.0 394:24.0 396:37.0 398:49.0 411:29.0 413:37.0 426:21.0 431:11.0 434:16.0 441:8.0 452:10.0 468:44.0 470:46.0 472:15.0 474:24.0 476:22.0 478:38.0 481:40.0 483:28.0 492:54.0 493:21.0 494:16.0 500:16.0 6-deoxyglucose 573663 117 C08352 441480 SHZGCJCMOBCMKK-DVKNGEFBSA-N 85:1382.0 86:894.0 87:839.0 88:367.0 89:5317.0 90:407.0 91:305.0 95:82.0 96:126.0 97:153.0 98:192.0 99:868.0 100:2605.0 101:2321.0 102:1181.0 103:5551.0 104:561.0 105:2504.0 106:242.0 107:146.0 108:149.0 109:70.0 110:120.0 111:250.0 112:338.0 113:533.0 114:1548.0 115:2124.0 116:1054.0 117:90320.0 118:9236.0 119:3823.0 120:191.0 121:50.0 122:58.0 124:133.0 125:98.0 126:205.0 127:703.0 128:771.0 129:7381.0 130:1805.0 131:6409.0 132:758.0 133:6297.0 134:747.0 135:454.0 136:87.0 138:56.0 140:110.0 141:165.0 142:406.0 143:1372.0 144:222.0 145:539.0 146:87.0 147:16936.0 148:2614.0 149:1943.0 150:187.0 151:106.0 153:47.0 154:169.0 155:134.0 156:151.0 157:319.0 158:315.0 159:88.0 160:14702.0 161:4245.0 162:809.0 163:760.0 164:109.0 166:27.0 167:55.0 168:55.0 169:41.0 170:140.0 171:131.0 172:213.0 173:328.0 177:153.0 178:62.0 179:37.0 180:55.0 181:90.0 182:169.0 183:60.0 184:60.0 185:30.0 186:123.0 187:37.0 188:87.0 189:1535.0 190:377.0 191:1234.0 192:224.0 193:119.0 194:58.0 198:96.0 199:45.0 200:105.0 201:720.0 202:203.0 203:1191.0 204:1881.0 205:1238.0 206:313.0 207:232.0 210:32.0 211:16.0 212:97.0 214:92.0 215:145.0 216:437.0 217:3845.0 218:886.0 219:2084.0 220:350.0 221:456.0 222:90.0 223:70.0 224:40.0 225:48.0 226:31.0 227:32.0 228:258.0 229:128.0 230:129.0 231:806.0 232:323.0 233:908.0 234:485.0 235:139.0 236:50.0 237:25.0 238:27.0 240:41.0 241:46.0 242:34.0 243:97.0 244:282.0 245:141.0 246:142.0 247:70.0 248:54.0 249:28.0 251:24.0 253:39.0 254:46.0 256:177.0 257:50.0 258:72.0 259:29.0 260:472.0 261:123.0 262:139.0 263:25.0 265:35.0 267:19.0 270:87.0 272:95.0 273:65.0 274:302.0 275:84.0 276:42.0 277:3097.0 278:844.0 279:388.0 280:98.0 281:46.0 283:40.0 284:42.0 285:34.0 286:57.0 287:42.0 288:56.0 290:48.0 291:244.0 292:95.0 293:171.0 294:58.0 295:15.0 296:33.0 297:42.0 299:23.0 300:18.0 301:35.0 302:79.0 304:100.0 305:238.0 306:128.0 307:292.0 308:69.0 309:47.0 310:50.0 311:41.0 312:14.0 313:23.0 315:38.0 316:40.0 317:32.0 318:38.0 319:243.0 320:114.0 321:873.0 322:282.0 323:137.0 324:20.0 325:31.0 326:32.0 328:23.0 330:34.0 332:32.0 333:60.0 334:52.0 335:35.0 337:26.0 340:21.0 342:36.0 343:24.0 344:51.0 346:31.0 348:25.0 349:20.0 350:38.0 352:20.0 355:26.0 359:28.0 362:41.0 363:29.0 364:153.0 366:42.0 369:33.0 374:25.0 375:24.0 376:30.0 377:60.0 382:31.0 383:44.0 386:40.0 387:33.0 393:36.0 394:44.0 395:33.0 398:23.0 403:24.0 406:46.0 408:22.0 409:31.0 410:28.0 411:24.0 415:25.0 418:28.0 419:34.0 421:12.0 424:25.0 425:41.0 427:36.0 428:32.0 430:18.0 431:26.0 432:23.0 435:27.0 439:14.0 443:30.0 446:28.0 451:20.0 452:23.0 455:15.0 458:29.0 459:23.0 460:31.0 464:30.0 468:48.0 475:37.0 476:37.0 478:19.0 479:34.0 483:28.0 494:25.0 499:49.0 5-aminovaleric acid 540425 174 C00431 138 JJMDCOVWQOJGCB-UHFFFAOYSA-N 85:369.0 86:10350.0 87:1290.0 88:826.0 89:171.0 90:349.0 91:794.0 92:175.0 93:16.0 94:755.0 98:386.0 99:226.0 100:8033.0 101:1381.0 102:1524.0 103:1205.0 104:425.0 105:143.0 106:393.0 107:239.0 108:12.0 111:7.0 112:401.0 113:1004.0 114:819.0 115:408.0 116:220.0 117:634.0 118:164.0 119:364.0 120:371.0 121:525.0 122:101.0 124:97.0 125:53.0 126:1504.0 127:324.0 128:185.0 129:1067.0 130:2254.0 131:1739.0 132:1198.0 133:473.0 134:1095.0 136:216.0 137:36.0 138:164.0 139:115.0 140:52.0 141:332.0 142:663.0 143:177.0 144:252.0 145:67.0 146:1133.0 147:3651.0 148:452.0 149:144.0 151:21.0 152:282.0 153:7.0 154:17.0 156:636.0 157:14.0 158:1131.0 159:266.0 160:293.0 162:89.0 163:55.0 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146:16.0 147:9081.0 148:1240.0 149:1302.0 150:149.0 151:90.0 157:121.0 171:89.0 172:40.0 173:37.0 175:96.0 177:135.0 185:81.0 189:1468.0 190:246.0 191:580.0 192:127.0 193:49.0 199:55.0 203:93.0 204:422.0 205:76.0 208:38.0 215:36.0 217:800.0 218:191.0 219:123.0 231:35.0 233:3352.0 234:722.0 235:318.0 236:66.0 237:35.0 273:19.0 274:17.0 285:668.0 286:341.0 287:70.0 298:71.0 305:32.0 311:112.0 312:60.0 319:17.0 356:13.0 359:236.0 360:176.0 361:95.0 365:12.0 385:124.0 386:104.0 391:28.0 400:28.0 401:377.0 402:194.0 403:105.0 404:45.0 406:23.0 447:22.0 482:19.0 3-hydroxybutyric acid 278632 191 C01089 92135 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-hydroxy-3-methylglutaric acid 521554 247 C03761 1662 NPOAOTPXWNWTSH-UHFFFAOYSA-N 85:626.0 88:16.0 99:275.0 100:730.0 101:73.0 102:61.0 103:177.0 105:4.0 109:1920.0 110:105.0 111:74.0 112:83.0 113:58.0 114:82.0 115:2396.0 116:497.0 117:648.0 119:126.0 122:1.0 128:36.0 129:150.0 131:335.0 133:955.0 134:20.0 135:5.0 140:38.0 141:84.0 142:47.0 144:16.0 147:3623.0 148:545.0 149:525.0 150:59.0 151:23.0 157:174.0 159:95.0 163:168.0 164:7.0 170:7.0 171:247.0 172:45.0 183:513.0 184:30.0 188:42.0 189:270.0 190:5.0 191:84.0 198:37.0 199:1241.0 200:148.0 201:103.0 203:410.0 204:193.0 205:99.0 215:59.0 216:5.0 217:15.0 224:8.0 226:10.0 229:24.0 231:992.0 232:174.0 233:35.0 241:16.0 244:29.0 246:14.0 247:1252.0 248:237.0 249:61.0 257:5.0 273:715.0 274:125.0 275:59.0 292:6.0 307:46.0 329:74.0 330:39.0 344:1.0 363:250.0 364:109.0 399:2.0 467:1.0 3-aminoisobutyric acid 452655 248 C05145 64956 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 98:30.0 100:7092.0 101:1294.0 102:1025.0 103:128.0 105:276.0 107:6192.0 108:70.0 112:39.0 113:827.0 114:1152.0 115:687.0 116:561.0 117:328.0 118:776.0 119:537.0 120:118.0 122:127.0 125:28.0 126:183.0 129:421.0 131:2577.0 132:376.0 133:6354.0 135:228.0 136:597.0 140:81.0 142:450.0 144:69.0 145:74.0 146:715.0 147:7387.0 148:1511.0 149:542.0 151:121.0 152:87.0 158:252.0 160:1872.0 161:301.0 162:163.0 166:2.0 170:16.0 171:53.0 172:544.0 173:152.0 174:33683.0 175:6070.0 176:2590.0 177:87.0 178:94.0 180:130.0 184:1172.0 185:815.0 186:1113.0 187:133.0 188:101.0 190:63.0 200:22.0 201:90.0 203:19.0 204:145.0 214:6.0 216:59.0 231:12.0 236:6.0 246:209.0 248:7590.0 249:2043.0 250:857.0 251:161.0 252:25.0 288:23.0 302:46.0 304:1925.0 305:450.0 306:289.0 307:16.0 316:16.0 341:43.0 353:3.0 355:39.0 368:2.0 384:32.0 404:28.0 475:38.0 3,6-anhydro-D-galactose 588886 231 C06474 16069996 WZYRMLAWNVOIEX-BGPJRJDNSA-N 85:192.0 86:135.0 87:64.0 88:217.0 89:4369.0 90:296.0 91:328.0 92:63.0 93:171.0 94:173.0 95:2021.0 96:291.0 97:94.0 98:608.0 99:333.0 100:613.0 101:2506.0 102:326.0 103:4816.0 104:494.0 105:1735.0 106:197.0 107:96.0 108:60.0 109:30.0 110:66.0 111:435.0 112:245.0 113:287.0 114:68.0 115:458.0 116:580.0 117:2812.0 118:407.0 119:583.0 121:215.0 122:64.0 123:123.0 124:59.0 125:104.0 126:952.0 127:256.0 128:211.0 129:666.0 130:92.0 131:1314.0 132:201.0 133:4904.0 134:464.0 135:416.0 137:76.0 138:13.0 139:173.0 140:123.0 141:91.0 142:8329.0 143:1466.0 144:307.0 145:124.0 146:19.0 147:8079.0 148:1189.0 149:694.0 150:73.0 151:29.0 153:111.0 154:58.0 156:138.0 157:95.0 158:116.0 159:102.0 160:51.0 161:56.0 162:28.0 163:346.0 164:33.0 166:59.0 167:546.0 168:144.0 169:430.0 170:278.0 171:26.0 172:144.0 173:89.0 174:98.0 175:117.0 179:36.0 180:52.0 181:128.0 182:20.0 183:10.0 184:70.0 185:81.0 186:14.0 187:11.0 188:7.0 189:237.0 190:91.0 191:407.0 192:84.0 194:34.0 195:99.0 196:85.0 197:4.0 198:49.0 199:733.0 200:354.0 201:576.0 202:79.0 203:19.0 204:278.0 205:1083.0 206:213.0 207:110.0 210:47.0 211:54.0 212:102.0 213:79.0 214:57.0 215:8.0 216:58.0 217:1059.0 218:154.0 219:91.0 220:16.0 225:181.0 226:103.0 227:96.0 228:43.0 230:47.0 231:15504.0 232:2690.0 233:844.0 234:88.0 239:8.0 241:36.0 242:34.0 243:307.0 244:81.0 245:39.0 254:26.0 255:32.0 257:169.0 258:47.0 259:35.0 268:23.0 269:51.0 271:98.0 273:154.0 274:29.0 277:58.0 279:13.0 284:52.0 285:79.0 286:34.0 287:36.0 291:14.0 299:45.0 300:12.0 301:14.0 307:182.0 308:64.0 309:30.0 311:6.0 315:390.0 316:210.0 317:92.0 319:10.0 323:16.0 324:10.0 327:9.0 330:29.0 331:63.0 333:149.0 334:9.0 335:17.0 336:24.0 339:25.0 343:16.0 346:12.0 358:20.0 360:23.0 361:10.0 370:15.0 373:23.0 374:10.0 375:24.0 376:8.0 381:12.0 384:15.0 387:15.0 398:14.0 403:18.0 404:36.0 405:186.0 406:86.0 407:76.0 410:17.0 421:108.0 422:40.0 423:18.0 424:20.0 443:24.0 444:16.0 445:13.0 455:10.0 457:13.0 459:15.0 460:15.0 466:18.0 486:13.0 487:11.0 498:15.0 3,4-dihydroxyphenylacetic acid 625046 179 C01161 547 CFFZDZCDUFSOFZ-UHFFFAOYSA-N 85:28.0 86:102.0 87:5.0 89:63.0 90:1.0 91:12.0 92:18.0 93:81.0 94:23.0 95:280.0 96:478.0 97:77.0 98:92.0 99:17.0 104:301.0 107:13.0 109:25.0 110:87.0 117:55.0 118:1.0 119:43.0 128:53.0 131:119.0 133:167.0 134:73.0 135:15.0 136:3.0 137:13.0 139:14.0 141:26.0 147:242.0 149:231.0 151:8.0 161:17.0 163:69.0 164:8.0 166:5.0 169:14.0 170:12.0 171:29.0 176:18.0 177:22.0 178:57.0 179:2366.0 180:295.0 181:138.0 182:16.0 183:29.0 184:55.0 193:77.0 196:10.0 199:8.0 200:19.0 208:1.0 209:46.0 210:8.0 211:81.0 217:56.0 218:4.0 223:23.0 225:58.0 228:36.0 229:6.0 234:50.0 237:400.0 238:61.0 245:12.0 251:51.0 252:20.0 253:50.0 254:59.0 255:5.0 261:26.0 264:13.0 265:50.0 266:8.0 267:588.0 268:145.0 269:52.0 270:12.0 271:2.0 272:2.0 273:69.0 274:10.0 281:76.0 282:4.0 284:5.0 286:8.0 288:20.0 294:1.0 298:5.0 299:20.0 300:3.0 301:25.0 305:5.0 315:38.0 318:18.0 319:4.0 326:22.0 329:17.0 334:2.0 337:8.0 340:50.0 341:2.0 342:6.0 347:18.0 348:25.0 351:17.0 353:29.0 355:6.0 358:4.0 361:13.0 365:15.0 366:12.0 367:8.0 369:83.0 370:18.0 371:18.0 373:20.0 375:10.0 376:21.0 380:3.0 382:20.0 384:378.0 385:190.0 386:84.0 387:15.0 391:12.0 395:8.0 396:13.0 397:8.0 402:2.0 407:1.0 408:9.0 410:23.0 413:15.0 424:2.0 426:20.0 427:4.0 430:44.0 432:21.0 436:7.0 443:11.0 446:9.0 447:23.0 448:4.0 453:14.0 459:1.0 462:8.0 465:17.0 469:7.0 471:4.0 477:9.0 479:15.0 481:9.0 482:9.0 483:14.0 484:11.0 486:13.0 488:7.0 489:4.0 494:3.0 496:9.0 497:26.0 499:1.0 500:4.0 3,4-dihydroxyhydrocinnamic acid NIST 673176 179 C10447 348154 DZAUWHJDUNRCTF-UHFFFAOYSA-N 86:57.0 88:2.0 89:62.0 91:247.0 93:29.0 95:307.0 98:55.0 100:233.0 101:210.0 103:148.0 104:129.0 105:148.0 107:217.0 108:38.0 109:71.0 110:8.0 111:71.0 112:54.0 113:469.0 114:111.0 115:183.0 116:91.0 117:147.0 119:382.0 120:201.0 121:24.0 122:57.0 123:94.0 126:18.0 129:72.0 130:135.0 131:466.0 134:44.0 135:65.0 136:344.0 137:95.0 139:47.0 140:6.0 141:102.0 142:161.0 143:60.0 144:161.0 146:24.0 147:722.0 148:40.0 149:510.0 150:114.0 152:58.0 153:45.0 154:19.0 157:50.0 160:68.0 161:97.0 162:126.0 163:2.0 164:190.0 165:13.0 168:35.0 170:20.0 171:168.0 172:2.0 173:1.0 174:9.0 175:266.0 176:6.0 177:167.0 178:55.0 179:6411.0 180:665.0 181:314.0 184:3.0 188:42.0 191:43.0 192:285.0 193:295.0 196:4.0 203:15.0 207:74.0 211:40.0 214:23.0 215:1.0 217:129.0 222:96.0 223:50.0 226:11.0 233:27.0 235:9.0 237:27.0 238:12.0 241:122.0 246:11.0 247:2.0 250:1.0 251:1.0 252:2.0 253:2.0 255:73.0 259:155.0 263:20.0 264:2.0 265:174.0 266:221.0 267:1251.0 268:306.0 269:116.0 275:5.0 280:464.0 281:127.0 282:45.0 284:7.0 285:37.0 287:27.0 288:1.0 294:4.0 295:60.0 296:156.0 297:71.0 298:43.0 299:10.0 301:1.0 302:12.0 309:188.0 310:29.0 311:16.0 319:98.0 340:3.0 341:136.0 354:5.0 355:9.0 371:1.0 381:1.0 383:115.0 384:64.0 385:69.0 391:1.0 394:1.0 395:1.0 398:818.0 399:300.0 400:127.0 401:69.0 415:24.0 430:5.0 433:6.0 450:1.0 469:1.0 472:2.0 495:9.0 3,4-dihydroxycinnamic acid 748847 219 C01197 689043 QAIPRVGONGVQAS-DUXPYHPUSA-N 85:1780.0 86:20.0 87:24.0 88:1684.0 89:4807.0 90:388.0 91:739.0 92:85.0 93:33.0 94:49.0 95:700.0 97:1259.0 98:647.0 99:413.0 101:816.0 102:963.0 103:1469.0 104:421.0 105:1160.0 106:113.0 107:601.0 108:95.0 109:940.0 110:199.0 111:64.0 112:116.0 113:303.0 115:3976.0 116:1253.0 117:4062.0 118:601.0 119:1232.0 120:1.0 121:523.0 122:115.0 123:7.0 124:63.0 125:51.0 127:648.0 128:467.0 129:1690.0 130:444.0 131:2606.0 132:522.0 133:3179.0 134:225.0 135:3408.0 136:577.0 137:1098.0 138:184.0 139:343.0 141:430.0 142:222.0 143:2647.0 144:254.0 145:1333.0 146:43.0 147:5029.0 148:1085.0 149:1251.0 150:94.0 151:185.0 153:33.0 155:120.0 157:520.0 158:32.0 159:514.0 160:1819.0 161:2110.0 162:407.0 163:2809.0 164:280.0 165:276.0 166:100.0 167:165.0 168:70.0 169:200.0 170:3.0 171:266.0 172:78.0 173:570.0 174:169.0 175:2718.0 176:469.0 177:546.0 178:60.0 179:1096.0 180:180.0 181:159.0 183:105.0 184:118.0 185:452.0 187:314.0 188:68.0 189:1319.0 190:1207.0 191:15520.0 192:2789.0 193:1453.0 194:199.0 195:310.0 196:143.0 197:67.0 199:657.0 200:136.0 201:189.0 202:9.0 203:1497.0 204:340.0 205:825.0 206:307.0 207:347.0 208:5.0 209:323.0 210:80.0 211:125.0 213:272.0 214:63.0 215:51.0 216:442.0 217:514.0 218:587.0 219:80049.0 220:13502.0 221:4393.0 222:627.0 223:801.0 224:138.0 225:75.0 227:105.0 229:3.0 231:132.0 232:73.0 233:2117.0 234:507.0 235:363.0 236:70.0 237:53.0 238:75.0 239:95.0 240:51.0 243:3.0 244:18.0 245:40.0 247:312.0 248:137.0 249:6334.0 250:1453.0 251:852.0 252:118.0 255:273.0 257:14.0 258:1.0 259:141.0 260:40.0 261:91.0 262:85.0 263:375.0 264:111.0 265:457.0 266:115.0 267:1354.0 268:209.0 270:86.0 275:112.0 277:161.0 278:355.0 279:176.0 280:439.0 281:194.0 282:26.0 284:27.0 286:6.0 287:16.0 288:11.0 289:26.0 290:81.0 291:489.0 292:810.0 293:2777.0 294:792.0 295:314.0 296:89.0 297:25.0 298:355.0 302:59.0 303:45.0 306:69.0 307:3583.0 308:1293.0 309:453.0 310:77.0 311:104.0 312:4.0 313:57.0 314:22.0 315:4.0 316:2.0 318:34.0 320:16.0 321:3.0 322:80.0 323:135.0 324:143.0 325:102.0 326:85.0 332:6.0 334:4.0 337:225.0 339:47.0 341:30.0 347:1.0 351:3.0 354:13.0 355:226.0 356:40.0 357:14.0 358:6.0 364:4.0 366:10.0 367:34.0 368:2.0 369:4.0 374:2.0 375:2.0 378:4.0 380:235.0 381:4951.0 382:2311.0 383:914.0 384:340.0 385:79.0 386:27.0 387:78.0 388:42.0 389:12.0 392:47.0 393:22.0 394:35.0 395:719.0 396:15032.0 397:5973.0 398:2902.0 399:858.0 400:125.0 401:33.0 405:3.0 424:3.0 429:2.0 432:8.0 441:1.0 443:9.0 454:4.0 472:7.0 478:9.0 492:3.0 493:10.0 3,4-dihydroxybenzoic acid 620200 193 C00230 72 YQUVCSBJEUQKSH-UHFFFAOYSA-N 89:294.0 91:134.0 93:177.0 95:84.0 99:23.0 101:1.0 105:717.0 106:34.0 107:597.0 108:35.0 109:434.0 110:81.0 114:14.0 116:27.0 119:71.0 121:58.0 122:15.0 123:183.0 127:81.0 130:7.0 133:258.0 134:189.0 135:133.0 136:54.0 137:2319.0 138:203.0 139:29.0 141:73.0 142:124.0 143:107.0 144:53.0 149:8.0 151:103.0 152:33.0 157:315.0 160:202.0 161:42.0 162:19.0 163:433.0 164:141.0 165:2034.0 166:273.0 167:72.0 173:11.0 174:35.0 178:86.0 179:519.0 181:31.0 183:69.0 184:122.0 193:22233.0 194:3160.0 195:1208.0 196:172.0 197:36.0 202:28.0 204:13.0 206:15.0 207:171.0 209:77.0 212:45.0 213:69.0 216:21.0 217:520.0 219:16.0 221:305.0 222:51.0 223:1672.0 224:319.0 225:145.0 226:54.0 230:24.0 235:14.0 237:45.0 239:17.0 244:68.0 245:20.0 251:25.0 253:101.0 256:93.0 257:73.0 258:32.0 259:21.0 263:24.0 264:5.0 266:22.0 267:804.0 268:98.0 269:60.0 271:8.0 273:78.0 275:4.0 279:39.0 280:21.0 281:734.0 282:183.0 283:110.0 287:7.0 291:9.0 292:5.0 295:1.0 300:11.0 303:4.0 306:2.0 307:48.0 310:7.0 311:1547.0 312:557.0 313:179.0 316:16.0 324:28.0 326:3.0 330:19.0 337:1.0 338:7.0 341:76.0 346:13.0 347:12.0 348:18.0 349:5.0 350:14.0 351:1.0 353:17.0 354:32.0 355:1767.0 356:572.0 357:196.0 358:72.0 359:23.0 360:4.0 362:14.0 363:14.0 366:21.0 369:138.0 370:2587.0 371:857.0 372:455.0 373:68.0 374:16.0 375:9.0 376:7.0 391:3.0 403:39.0 405:14.0 408:6.0 409:27.0 410:14.0 412:4.0 419:2.0 422:1.0 426:16.0 429:22.0 430:6.0 437:10.0 438:31.0 447:1.0 453:7.0 468:2.0 471:2.0 473:1.0 483:13.0 485:6.0 489:4.0 496:13.0 497:6.0 3-(4-hydroxyphenyl)propionic acid 598147 179 85:576.0 87:354.0 88:431.0 89:1639.0 90:679.0 91:2659.0 92:227.0 93:254.0 95:404.0 97:47.0 99:124.0 101:578.0 102:306.0 104:649.0 105:1003.0 107:471.0 110:63.0 115:641.0 116:1512.0 117:868.0 118:186.0 119:494.0 120:81.0 121:377.0 123:164.0 124:62.0 127:41.0 131:1081.0 133:818.0 134:134.0 135:1445.0 136:155.0 137:195.0 140:1363.0 141:53.0 145:234.0 147:1204.0 148:168.0 149:1752.0 150:374.0 151:1308.0 152:200.0 159:135.0 161:932.0 162:164.0 163:1970.0 164:258.0 165:230.0 166:110.0 167:38.0 175:306.0 176:2.0 177:7710.0 178:1228.0 179:34264.0 180:5090.0 181:1296.0 182:114.0 187:75.0 191:31.0 192:25941.0 193:4590.0 194:1008.0 195:181.0 196:14.0 205:427.0 206:63.0 209:39.0 238:21.0 247:28.0 251:22.0 294:8.0 295:773.0 296:223.0 297:34.0 298:36.0 299:65.0 300:28.0 305:13.0 307:30.0 310:2518.0 311:540.0 312:20.0 313:53.0 315:13.0 320:26.0 321:31.0 334:28.0 339:27.0 353:42.0 354:25.0 359:24.0 361:23.0 366:37.0 378:12.0 391:15.0 393:13.0 412:15.0 414:13.0 415:39.0 418:15.0 430:18.0 432:29.0 444:25.0 446:11.0 449:22.0 453:31.0 454:15.0 458:23.0 465:11.0 466:24.0 487:22.0 3-(3-hydroxyphenyl)propionic acid 583925 192 C11457 91 QVWAEZJXDYOKEH-UHFFFAOYSA-N 89:291.0 93:40.0 95:377.0 96:195.0 98:245.0 121:35.0 135:49.0 151:15.0 173:14.0 176:25.0 177:220.0 179:63.0 180:67.0 192:568.0 193:139.0 205:579.0 206:39.0 310:46.0 334:3.0 2-monopalmitin 890356 129 123409 BBNYCLAREVXOSG-UHFFFAOYSA-N 85:1173.0 86:178.0 88:144.0 89:1066.0 90:126.0 91:140.0 94:99.0 95:941.0 96:63.0 97:733.0 98:502.0 99:592.0 100:60.0 101:2348.0 102:302.0 103:7151.0 104:680.0 105:645.0 107:102.0 109:408.0 111:290.0 112:75.0 113:755.0 115:765.0 116:501.0 117:1096.0 118:156.0 119:207.0 123:127.0 125:88.0 127:131.0 128:189.0 129:12972.0 130:1803.0 131:2768.0 132:385.0 133:1642.0 134:217.0 135:186.0 137:85.0 139:19.0 143:108.0 145:474.0 146:204.0 147:7648.0 148:1225.0 149:1173.0 150:133.0 151:73.0 159:196.0 160:26.0 161:43.0 162:41.0 163:508.0 164:87.0 165:50.0 173:110.0 174:175.0 175:227.0 177:209.0 179:23.0 185:65.0 188:20.0 189:108.0 191:1803.0 192:340.0 194:31.0 201:119.0 202:39.0 203:2064.0 204:417.0 205:200.0 206:21.0 213:55.0 217:1104.0 218:3952.0 219:901.0 220:246.0 221:159.0 239:235.0 240:28.0 244:19.0 257:48.0 266:28.0 312:20.0 313:564.0 314:155.0 315:34.0 327:24.0 342:17.0 360:15.0 370:15.0 401:22.0 402:14.0 403:45.0 420:21.0 2-monoolein 941794 129 5319879 UPWGQKDVAURUGE-KTKRTIGZSA-N 85:232.0 87:211.0 88:58.0 89:445.0 91:823.0 92:128.0 93:916.0 94:354.0 95:1224.0 96:388.0 97:243.0 98:63.0 99:217.0 101:1656.0 102:154.0 103:14217.0 104:1223.0 105:902.0 107:335.0 108:145.0 109:395.0 110:153.0 111:102.0 112:25.0 113:248.0 114:23.0 115:284.0 116:221.0 117:652.0 119:259.0 120:34.0 121:300.0 122:28.0 123:125.0 124:65.0 125:21.0 128:32.0 129:8919.0 130:1155.0 131:1582.0 132:109.0 133:1180.0 134:82.0 135:308.0 136:101.0 137:66.0 138:42.0 141:9.0 143:150.0 144:28.0 145:197.0 146:107.0 147:4502.0 148:866.0 149:642.0 150:101.0 151:59.0 157:56.0 159:111.0 161:30.0 163:305.0 164:82.0 166:22.0 167:21.0 169:17.0 171:88.0 172:29.0 173:49.0 174:36.0 175:226.0 176:47.0 177:151.0 178:61.0 188:32.0 189:151.0 190:22.0 191:500.0 192:29.0 194:22.0 201:220.0 202:33.0 203:711.0 204:235.0 205:92.0 208:52.0 213:17.0 215:58.0 217:521.0 218:939.0 219:486.0 220:174.0 221:28.0 222:25.0 225:21.0 237:32.0 241:19.0 244:47.0 246:28.0 255:18.0 261:24.0 262:71.0 263:43.0 264:29.0 265:12.0 270:19.0 271:7.0 276:15.0 280:14.0 281:57.0 309:20.0 311:18.0 322:12.0 326:16.0 336:12.0 337:99.0 338:34.0 341:28.0 351:16.0 367:42.0 370:14.0 387:23.0 397:19.0 408:176.0 409:75.0 410:12.0 412:25.0 413:19.0 427:27.0 429:17.0 430:24.0 447:16.0 469:18.0 471:26.0 474:15.0 477:18.0 481:17.0 483:34.0 484:40.0 485:15.0 486:17.0 500:23.0 2-methylglyceric acid NIST 372491 219 560781 DGADNPLBVRLJGD-UHFFFAOYSA-N 85:468.0 86:410.0 90:4.0 99:95.0 100:150.0 101:334.0 102:650.0 103:1303.0 104:117.0 107:177.0 110:383.0 113:27.0 114:5.0 115:583.0 116:784.0 117:203.0 118:152.0 119:88.0 120:1.0 126:1.0 129:3186.0 130:835.0 131:2686.0 132:167.0 133:2046.0 134:488.0 135:105.0 136:18.0 143:101.0 144:86.0 146:77.0 147:6607.0 148:872.0 149:1136.0 150:138.0 151:64.0 155:31.0 159:17.0 160:27.0 163:820.0 164:106.0 168:193.0 172:83.0 173:15.0 174:472.0 175:46.0 177:56.0 178:2.0 180:38.0 181:25.0 183:35.0 185:35.0 189:767.0 190:119.0 191:119.0 193:43.0 195:2.0 197:13.0 202:1.0 203:1270.0 204:229.0 205:257.0 211:89.0 213:2.0 215:5.0 219:3201.0 220:654.0 221:282.0 222:33.0 231:228.0 233:876.0 234:117.0 235:25.0 241:18.0 248:23.0 268:1.0 276:4.0 289:1.0 293:50.0 299:47.0 300:97.0 301:30.0 306:181.0 307:67.0 308:1.0 316:22.0 321:106.0 322:26.0 325:4.0 365:3.0 372:43.0 373:100.0 375:13.0 385:28.0 410:10.0 423:1.0 450:5.0 451:11.0 454:2.0 456:17.0 472:26.0 475:2.0 2-ketoisocaproic acid 310761 89 C00233 70 BKAJNAXTPSGJCU-UHFFFAOYSA-N 85:129.0 86:213.0 88:136.0 89:5113.0 90:387.0 91:282.0 98:690.0 99:3574.0 100:584.0 101:86.0 103:142.0 104:34.0 105:37.0 110:2780.0 111:140.0 113:196.0 114:693.0 115:2338.0 116:377.0 117:158.0 118:61.0 119:177.0 123:21.0 126:192.0 128:49.0 134:174.0 135:32.0 140:183.0 143:201.0 150:40.0 151:21.0 153:18.0 154:48.0 156:80.0 157:32.0 158:269.0 159:57.0 162:23.0 167:25.0 172:42.0 173:31.0 174:195.0 176:65.0 182:80.0 183:64.0 185:19.0 187:8.0 189:1534.0 190:172.0 191:32.0 197:31.0 199:14.0 200:1899.0 201:202.0 202:58.0 204:20.0 213:13.0 216:1419.0 217:200.0 218:44.0 219:27.0 234:19.0 243:15.0 270:14.0 283:27.0 288:16.0 309:15.0 310:11.0 316:22.0 341:26.0 342:26.0 357:11.0 358:14.0 360:15.0 363:17.0 364:18.0 370:29.0 371:18.0 372:14.0 375:22.0 376:16.0 377:13.0 379:18.0 380:23.0 382:16.0 388:12.0 390:18.0 401:19.0 414:18.0 418:13.0 420:16.0 428:18.0 447:17.0 455:15.0 457:27.0 464:31.0 478:15.0 492:20.0 496:42.0 2-hydroxyvaleric acid 309587 131 98009 JRHWHSJDIILJAT-UHFFFAOYSA-N 85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0 2-hydroxyhexanoic acid 323093 159 85:2528.0 86:217.0 89:1183.0 91:1239.0 92:10.0 95:533.0 96:320.0 97:3794.0 99:1207.0 100:413.0 101:9121.0 102:2348.0 103:244244.0 104:22720.0 105:10978.0 106:385.0 107:98.0 111:328.0 113:645.0 114:79.0 115:3049.0 116:1091.0 117:13399.0 118:1166.0 119:2183.0 120:143.0 121:80.0 123:138.0 125:211.0 126:184.0 127:839.0 128:82.0 129:7199.0 130:1397.0 131:13592.0 132:1792.0 133:21896.0 134:3009.0 135:1463.0 136:132.0 138:68.0 143:5138.0 144:618.0 145:1389.0 146:90.0 147:104905.0 148:16420.0 149:12352.0 150:991.0 151:327.0 153:20.0 155:100.0 157:358.0 158:475.0 159:103472.0 160:14124.0 161:4138.0 162:220.0 163:106.0 165:39.0 169:340.0 170:104.0 171:5038.0 172:718.0 173:296.0 175:937.0 176:196.0 177:16538.0 178:2166.0 179:868.0 185:137.0 187:351.0 188:36.0 189:124.0 190:3187.0 191:817.0 192:253.0 199:12.0 203:845.0 204:308.0 205:141.0 206:29.0 215:15.0 217:382.0 218:34.0 219:1293.0 220:417.0 221:157.0 222:26.0 230:19.0 231:15.0 233:5514.0 234:1116.0 235:408.0 236:94.0 245:146.0 246:30.0 255:21.0 256:19.0 260:25.0 261:3277.0 262:590.0 263:224.0 264:52.0 266:23.0 270:13.0 275:24.0 278:20.0 279:16.0 280:12.0 316:15.0 317:14.0 319:11.0 322:9.0 339:19.0 344:14.0 369:14.0 417:15.0 442:16.0 445:14.0 454:11.0 476:14.0 2-hydroxyglutaric acid 506306 247 C02630 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N 85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0 2-hydroxybutanoic acid 258161 131 C05984 440864 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'-deoxyguanosine 959764 280 85:251.0 86:217.0 87:181.0 89:341.0 90:63.0 92:102.0 96:159.0 98:100.0 99:1237.0 100:514.0 101:1098.0 103:6289.0 104:448.0 110:102.0 111:581.0 112:89.0 113:464.0 114:157.0 115:340.0 116:126.0 117:1220.0 118:188.0 124:39.0 125:158.0 126:91.0 127:438.0 128:143.0 130:126.0 131:822.0 132:312.0 133:841.0 134:272.0 135:174.0 136:58.0 137:33.0 138:151.0 140:13.0 141:70.0 142:73.0 143:337.0 144:91.0 145:262.0 146:397.0 147:3183.0 148:333.0 149:368.0 150:59.0 152:58.0 153:40.0 155:1298.0 156:250.0 157:437.0 158:349.0 164:11.0 165:287.0 166:671.0 167:85.0 168:88.0 169:1205.0 170:1102.0 171:890.0 172:191.0 173:153.0 174:73.0 175:56.0 177:68.0 178:20.0 180:110.0 181:60.0 182:54.0 183:20.0 184:28.0 188:23.0 189:333.0 190:282.0 191:201.0 192:132.0 193:70.0 194:69.0 195:36.0 197:17.0 198:115.0 199:62.0 206:105.0 210:31.0 212:52.0 214:22.0 216:17.0 217:259.0 218:81.0 219:100.0 220:48.0 222:69.0 223:95.0 224:32.0 225:32.0 231:26.0 232:84.0 233:36.0 234:56.0 236:49.0 237:38.0 238:169.0 239:7.0 240:25.0 244:23.0 246:41.0 248:33.0 249:29.0 250:77.0 251:50.0 258:36.0 264:657.0 265:173.0 266:102.0 272:17.0 278:156.0 279:321.0 280:8938.0 281:2785.0 282:1033.0 283:171.0 284:56.0 288:30.0 289:22.0 290:52.0 291:75.0 293:34.0 294:373.0 295:4457.0 296:1478.0 297:483.0 298:105.0 306:548.0 307:227.0 308:108.0 309:39.0 311:7.0 312:6.0 313:25.0 317:21.0 319:46.0 320:69.0 321:97.0 322:212.0 323:114.0 324:393.0 325:164.0 326:47.0 330:20.0 332:8.0 335:37.0 336:10.0 337:24.0 341:70.0 350:10.0 352:42.0 353:43.0 358:48.0 369:35.0 371:25.0 376:35.0 379:15.0 381:29.0 393:28.0 394:38.0 395:56.0 396:14.0 397:17.0 402:27.0 411:20.0 413:17.0 414:15.0 415:15.0 416:19.0 417:12.0 418:18.0 424:37.0 425:52.0 426:11.0 431:29.0 432:9.0 435:17.0 438:22.0 441:17.0 442:10.0 450:16.0 452:24.0 459:19.0 461:22.0 463:32.0 466:15.0 468:19.0 470:15.0 476:31.0 479:10.0 481:19.0 482:14.0 484:8.0 487:5.0 488:7.0 489:18.0 493:29.0 499:10.0 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 2,8-dihydroxyquinoline 626989 290 C06342 97250 ZXZKYYHTWHJHFT-UHFFFAOYSA-N 87:102.0 88:99.0 89:206.0 90:68.0 95:23.0 101:41.0 102:51.0 103:154.0 104:35.0 114:72.0 115:280.0 116:203.0 117:27.0 128:71.0 129:93.0 131:54.0 132:39.0 133:73.0 135:37.0 140:31.0 141:30.0 142:66.0 143:123.0 148:163.0 150:67.0 151:27.0 156:46.0 158:46.0 159:349.0 160:63.0 161:38.0 162:28.0 169:14.0 170:25.0 172:110.0 173:26.0 174:28.0 176:19.0 180:24.0 186:82.0 187:385.0 188:185.0 189:37.0 190:40.0 192:17.0 197:37.0 198:30.0 200:31.0 201:13.0 202:680.0 203:98.0 204:99.0 205:71.0 214:26.0 216:49.0 217:626.0 218:196.0 219:118.0 220:60.0 230:36.0 232:49.0 235:25.0 236:19.0 242:17.0 274:40.0 288:167.0 289:136.0 290:2297.0 291:848.0 292:307.0 293:90.0 304:78.0 305:66.0 306:43.0 340:15.0 2,5-dihydroxypyrazine NIST 397526 241 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0 2,4-diaminobutyric acid 570766 174 C03283 134490 OGNSCSPNOLGXSM-VKHMYHEASA-N 86:4905.0 87:90.0 88:301.0 91:62.0 94:20.0 98:160.0 99:142.0 100:4281.0 101:897.0 102:1077.0 103:277.0 112:246.0 113:93.0 114:435.0 115:672.0 116:612.0 118:65.0 119:157.0 126:145.0 127:154.0 128:428.0 129:233.0 130:1039.0 131:479.0 132:493.0 133:942.0 134:73.0 135:57.0 139:76.0 142:61.0 145:112.0 146:917.0 147:2627.0 148:46.0 149:79.0 155:335.0 157:53.0 158:170.0 170:85.0 171:44.0 172:682.0 174:11594.0 175:1951.0 176:1071.0 177:28.0 184:71.0 186:26.0 188:1426.0 189:311.0 190:241.0 199:44.0 200:1502.0 201:413.0 202:464.0 203:204.0 215:31.0 216:63.0 218:334.0 219:1423.0 220:221.0 221:141.0 227:76.0 231:38.0 245:41.0 248:37.0 275:28.0 288:30.0 289:16.0 290:67.0 291:242.0 292:79.0 293:39.0 294:25.0 301:97.0 302:99.0 304:95.0 305:77.0 317:94.0 318:14.0 345:34.0 391:40.0 392:36.0 406:99.0 407:87.0 435:26.0 456:17.0 2,3-dihydroxybutanoic acid NIST 384796 292 250402 LOUGYXZSURQALL-UHFFFAOYSA-N 87:433.0 88:146.0 89:211.0 95:50.0 101:566.0 102:5460.0 103:1435.0 106:74.0 107:123.0 108:62.0 110:72.0 115:2014.0 116:220.0 117:16374.0 118:1491.0 119:1168.0 123:31.0 124:14.0 129:1092.0 130:2991.0 131:2301.0 132:1136.0 133:5833.0 136:86.0 137:44.0 139:22.0 143:92.0 147:7382.0 148:1170.0 149:1275.0 150:167.0 151:189.0 161:37.0 162:19.0 163:129.0 175:52.0 177:157.0 178:19.0 179:13.0 180:15.0 183:69.0 185:35.0 186:47.0 187:24.0 191:179.0 194:29.0 201:23.0 202:56.0 203:1254.0 204:756.0 205:341.0 207:107.0 213:38.0 215:32.0 216:22.0 217:51.0 218:37.0 219:149.0 220:1438.0 221:577.0 222:200.0 223:85.0 224:27.0 226:20.0 227:65.0 231:145.0 232:34.0 234:23.0 237:26.0 240:14.0 244:28.0 245:20.0 247:27.0 249:20.0 265:41.0 277:67.0 279:7.0 283:21.0 287:42.0 288:19.0 292:2186.0 293:773.0 294:361.0 295:113.0 296:22.0 297:16.0 306:24.0 318:18.0 320:31.0 321:122.0 323:31.0 325:19.0 333:15.0 337:25.0 357:36.0 359:15.0 363:19.0 364:24.0 375:15.0 384:14.0 388:20.0 397:15.0 399:14.0 409:17.0 413:24.0 418:28.0 437:17.0 444:17.0 487:13.0 493:21.0 495:23.0 497:15.0 1-monostearin 959214 203 D01947 24699 VBICKXHEKHSIBG-UHFFFAOYSA-N 85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0 1-monopalmitin 901749 129 C01885 14900 QHZLMUACJMDIAE-UHFFFAOYSA-N 85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0 1-monoolein 952623 129 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N 85:574.0 86:56.0 87:709.0 88:73.0 89:747.0 90:78.0 91:856.0 92:154.0 93:1294.0 94:580.0 95:2736.0 96:562.0 97:1409.0 98:812.0 99:402.0 100:65.0 101:4011.0 102:484.0 103:7050.0 104:595.0 105:742.0 106:156.0 107:791.0 108:155.0 109:1114.0 110:270.0 111:672.0 112:115.0 113:214.0 114:24.0 115:456.0 116:1288.0 117:2529.0 118:273.0 119:379.0 120:122.0 121:917.0 122:237.0 123:624.0 124:165.0 125:190.0 127:105.0 128:15.0 129:10793.0 130:1722.0 131:2720.0 132:784.0 133:2163.0 134:261.0 135:824.0 136:158.0 137:284.0 138:34.0 139:78.0 140:2.0 141:18.0 142:156.0 143:199.0 144:19.0 145:681.0 146:562.0 147:7007.0 148:1077.0 149:1116.0 150:262.0 151:249.0 152:108.0 153:87.0 156:61.0 157:106.0 158:28.0 159:173.0 160:98.0 161:233.0 162:63.0 163:367.0 164:112.0 165:149.0 166:28.0 169:41.0 171:120.0 172:27.0 173:170.0 174:161.0 175:336.0 176:52.0 177:89.0 178:31.0 179:93.0 180:10.0 181:3.0 183:15.0 184:1.0 185:19.0 186:42.0 187:207.0 188:242.0 189:208.0 190:42.0 191:97.0 193:66.0 194:18.0 199:32.0 200:49.0 201:1328.0 202:207.0 203:2252.0 204:921.0 205:1105.0 206:237.0 207:206.0 208:60.0 209:24.0 213:17.0 215:234.0 216:23.0 217:264.0 218:232.0 219:379.0 220:133.0 221:116.0 223:11.0 227:21.0 228:8.0 229:36.0 230:42.0 235:14.0 237:158.0 241:8.0 242:13.0 243:91.0 244:100.0 245:48.0 246:64.0 247:33.0 248:26.0 249:17.0 250:9.0 252:6.0 255:71.0 257:448.0 258:120.0 259:27.0 261:4.0 262:146.0 263:59.0 264:57.0 265:373.0 266:56.0 267:57.0 271:48.0 272:13.0 273:18.0 283:20.0 285:25.0 286:22.0 287:33.0 288:24.0 289:3.0 292:3.0 293:3.0 297:8.0 298:4.0 299:13.0 300:38.0 303:2.0 305:138.0 306:15.0 307:95.0 308:54.0 310:25.0 311:27.0 313:60.0 314:82.0 315:24.0 319:59.0 320:9.0 321:5.0 322:1.0 325:7.0 328:34.0 329:4.0 335:7.0 337:26.0 339:103.0 340:22.0 341:95.0 345:5.0 346:2.0 347:30.0 355:51.0 357:1.0 359:20.0 363:9.0 366:12.0 368:18.0 373:3.0 375:2.0 382:24.0 384:7.0 387:9.0 395:186.0 396:101.0 397:795.0 398:323.0 399:91.0 400:13.0 401:7.0 403:5.0 408:108.0 409:66.0 410:106.0 411:37.0 429:8.0 443:2.0 455:1.0 461:16.0 464:6.0 472:2.0 475:54.0 478:4.0 479:1.0 483:40.0 484:35.0 485:87.0 486:52.0 487:55.0 489:6.0 1-methyladenosine 829921 259 GFYLSDSUCHVORB-JOLDIKRXSA-N 87:114.0 88:94.0 89:616.0 90:83.0 92:43.0 94:28.0 95:82.0 96:126.0 97:728.0 98:68.0 99:269.0 101:792.0 102:237.0 103:9854.0 104:917.0 105:242.0 107:72.0 108:259.0 110:108.0 111:203.0 113:300.0 115:2852.0 116:626.0 117:1680.0 118:221.0 119:192.0 121:27.0 122:69.0 125:51.0 126:88.0 129:1501.0 130:201.0 131:876.0 132:134.0 133:1144.0 134:156.0 136:64.0 138:159.0 139:43.0 140:48.0 141:303.0 142:133.0 143:936.0 144:111.0 145:485.0 147:2738.0 148:297.0 149:394.0 150:47.0 151:181.0 152:68.0 153:330.0 155:102.0 156:152.0 157:573.0 158:147.0 159:187.0 163:70.0 167:26.0 169:1612.0 170:265.0 171:273.0 172:23.0 173:77.0 174:86.0 175:51.0 176:35.0 177:68.0 178:33.0 181:71.0 182:54.0 183:30.0 187:29.0 189:444.0 190:145.0 191:182.0 197:30.0 202:28.0 203:151.0 204:418.0 205:126.0 206:108.0 214:48.0 215:135.0 216:23.0 217:1190.0 218:276.0 219:120.0 223:63.0 224:26.0 229:241.0 230:145.0 231:313.0 232:87.0 234:239.0 235:856.0 236:88.0 237:34.0 239:29.0 243:1087.0 244:321.0 245:282.0 246:67.0 247:94.0 248:56.0 249:78.0 250:68.0 258:29.0 259:3227.0 260:838.0 261:401.0 262:94.0 263:95.0 265:29.0 275:39.0 276:27.0 289:22.0 300:24.0 305:51.0 307:52.0 321:43.0 322:29.0 323:41.0 333:60.0 347:13.0 348:17.0 349:227.0 350:105.0 355:22.0 364:16.0 365:87.0 366:38.0 367:32.0 389:28.0 417:21.0 419:24.0 429:31.0 437:55.0 438:47.0 439:28.0 449:27.0 496:38.0 499:28.0 1-kestose 1123027 361 C03661 440080 VAWYEUIPHLMNNF-OESPXIITSA-N 85:82.0 86:7.0 87:73.0 88:49.0 89:205.0 90:6.0 91:36.0 92:11.0 93:9.0 94:6.0 95:27.0 96:65.0 97:71.0 98:15.0 99:87.0 100:11.0 101:252.0 102:170.0 103:4097.0 104:359.0 105:175.0 106:23.0 107:40.0 108:5.0 109:193.0 110:14.0 111:55.0 112:15.0 113:139.0 114:34.0 115:149.0 116:95.0 117:736.0 118:77.0 119:85.0 120:6.0 121:16.0 122:12.0 123:22.0 124:13.0 125:21.0 126:24.0 127:99.0 128:17.0 129:2764.0 130:381.0 131:365.0 132:52.0 133:541.0 134:76.0 135:54.0 136:32.0 137:16.0 138:9.0 139:63.0 140:34.0 141:109.0 142:173.0 143:462.0 144:72.0 145:132.0 146:24.0 147:2852.0 148:504.0 149:388.0 150:36.0 151:40.0 152:3.0 153:63.0 154:83.0 155:297.0 156:64.0 157:432.0 158:64.0 159:63.0 160:6.0 161:58.0 162:20.0 163:52.0 164:8.0 165:15.0 166:5.0 167:32.0 168:5.0 169:2199.0 170:318.0 171:175.0 172:28.0 173:137.0 174:31.0 175:76.0 176:13.0 177:47.0 178:15.0 179:11.0 180:18.0 181:61.0 182:17.0 183:177.0 184:45.0 185:75.0 186:16.0 187:23.0 188:6.0 189:390.0 190:88.0 191:825.0 192:130.0 193:45.0 194:39.0 195:11.0 196:9.0 197:33.0 198:11.0 199:80.0 200:3.0 201:77.0 202:1.0 203:110.0 204:487.0 205:275.0 206:42.0 207:91.0 208:52.0 209:55.0 210:18.0 212:15.0 213:21.0 214:15.0 215:184.0 216:62.0 217:6037.0 218:1228.0 219:541.0 220:116.0 221:129.0 222:35.0 223:33.0 224:19.0 225:19.0 226:11.0 227:35.0 228:30.0 229:165.0 230:531.0 231:268.0 232:92.0 233:126.0 234:43.0 235:16.0 236:14.0 237:9.0 238:16.0 239:30.0 240:1.0 241:50.0 242:11.0 243:591.0 244:172.0 245:175.0 246:62.0 247:62.0 248:14.0 249:24.0 250:21.0 251:36.0 252:6.0 253:14.0 254:4.0 255:60.0 256:40.0 257:231.0 258:57.0 259:135.0 260:37.0 261:25.0 262:37.0 263:27.0 264:7.0 265:31.0 266:24.0 268:12.0 269:2.0 270:6.0 271:758.0 272:177.0 273:152.0 274:50.0 275:35.0 276:28.0 277:27.0 278:16.0 279:21.0 280:5.0 281:12.0 282:8.0 283:30.0 284:7.0 285:31.0 286:9.0 287:15.0 288:9.0 289:35.0 290:26.0 291:78.0 292:38.0 293:24.0 294:18.0 295:10.0 296:20.0 297:9.0 298:7.0 299:13.0 300:4.0 301:15.0 302:22.0 303:13.0 304:21.0 305:110.0 306:34.0 307:35.0 308:18.0 309:8.0 310:9.0 311:13.0 312:12.0 313:20.0 314:13.0 315:25.0 316:8.0 317:46.0 318:21.0 319:202.0 320:113.0 321:59.0 322:26.0 323:7.0 324:2.0 325:13.0 326:3.0 327:28.0 328:10.0 329:10.0 330:3.0 331:113.0 332:71.0 333:35.0 334:28.0 335:18.0 336:20.0 337:23.0 338:8.0 339:13.0 340:20.0 341:19.0 342:22.0 343:15.0 344:13.0 345:29.0 346:38.0 347:24.0 348:15.0 349:6.0 350:16.0 352:18.0 353:6.0 354:3.0 355:12.0 356:5.0 357:9.0 358:1.0 359:15.0 360:197.0 361:3314.0 362:1293.0 363:560.0 364:160.0 365:42.0 366:8.0 367:12.0 368:3.0 369:24.0 370:15.0 371:14.0 372:17.0 373:4.0 374:19.0 375:8.0 376:3.0 377:10.0 378:11.0 379:27.0 380:8.0 381:6.0 382:7.0 383:3.0 384:16.0 385:25.0 386:8.0 387:22.0 388:17.0 389:4.0 390:9.0 391:6.0 392:5.0 393:12.0 394:6.0 397:2.0 399:13.0 400:6.0 401:25.0 402:17.0 403:36.0 404:9.0 405:5.0 406:1.0 407:28.0 408:14.0 409:10.0 410:3.0 411:11.0 412:17.0 413:5.0 414:11.0 416:5.0 417:15.0 418:11.0 420:17.0 421:29.0 422:7.0 423:3.0 424:18.0 425:18.0 426:14.0 427:4.0 428:4.0 429:31.0 430:18.0 431:6.0 432:19.0 433:8.0 434:19.0 435:20.0 436:76.0 437:442.0 438:232.0 439:130.0 440:47.0 441:33.0 442:18.0 443:6.0 444:5.0 445:12.0 446:19.0 447:8.0 448:13.0 449:15.0 450:63.0 451:343.0 452:198.0 453:118.0 454:44.0 455:15.0 456:21.0 457:10.0 459:29.0 461:25.0 462:12.0 463:12.0 464:1.0 465:3.0 466:14.0 467:2.0 468:5.0 469:16.0 470:7.0 471:15.0 472:8.0 473:3.0 475:30.0 476:3.0 477:3.0 478:2.0 479:7.0 480:7.0 481:5.0 482:4.0 483:6.0 484:7.0 485:10.0 486:15.0 487:3.0 488:6.0 489:5.0 490:8.0 491:6.0 492:16.0 494:5.0 495:12.0 496:9.0 497:6.0 498:6.0 500:19.0 1-hexadecanol 679596 299 C00823 2682 BXWNKGSJHAJOGX-UHFFFAOYSA-N 85:705.0 86:51.0 89:1086.0 90:140.0 91:307.0 97:1910.0 98:76.0 99:149.0 100:37.0 101:703.0 102:99.0 103:1810.0 104:22.0 106:25.0 110:37.0 111:800.0 112:61.0 113:101.0 114:49.0 115:16.0 117:120.0 125:182.0 127:25.0 129:351.0 130:47.0 142:3.0 143:136.0 144:18.0 145:15.0 157:186.0 184:83.0 187:40.0 189:14.0 201:2.0 204:93.0 205:304.0 206:39.0 209:9.0 217:431.0 218:22.0 219:17.0 227:8.0 229:22.0 231:43.0 248:24.0 259:128.0 273:4.0 282:33.0 292:386.0 293:48.0 298:40.0 299:1419.0 300:354.0 301:84.0 305:134.0 306:8.0 319:163.0 320:15.0 321:41.0 331:19.0 332:7.0 333:311.0 334:39.0 335:13.0 345:17.0 349:14.0 359:1.0 360:6.0 382:2.0 407:1.0 423:15.0 433:26.0 449:6.0 476:12.0 482:4.0 1,5-anhydroglucitol 633969 217 C07326 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N 85:3830.0 86:670.0 87:3850.0 88:1333.0 89:11135.0 90:1039.0 91:868.0 93:226.0 94:498.0 95:560.0 96:248.0 97:3886.0 98:483.0 99:4523.0 100:383.0 101:27052.0 102:3840.0 103:44003.0 104:4289.0 105:3288.0 106:166.0 107:339.0 108:152.0 109:586.0 110:532.0 111:3639.0 112:380.0 113:5892.0 114:996.0 115:8674.0 116:15923.0 117:26062.0 118:3201.0 119:4964.0 120:514.0 121:428.0 122:73.0 123:80.0 124:59.0 125:266.0 126:138.0 127:3116.0 128:1342.0 129:44192.0 130:7004.0 131:16227.0 132:2580.0 133:31829.0 134:4616.0 135:2973.0 136:334.0 137:223.0 138:70.0 139:298.0 140:149.0 141:1384.0 142:1008.0 143:11204.0 144:1325.0 145:2278.0 146:503.0 147:103768.0 148:16824.0 149:17359.0 150:1700.0 151:1105.0 152:187.0 153:506.0 154:288.0 155:3976.0 156:731.0 157:11062.0 158:1125.0 159:2711.0 160:378.0 161:1000.0 162:293.0 163:4079.0 164:627.0 165:397.0 166:95.0 167:1276.0 168:217.0 169:5026.0 170:1008.0 171:1394.0 172:176.0 173:661.0 174:782.0 175:2090.0 176:321.0 177:2408.0 178:387.0 179:263.0 180:64.0 181:42.0 182:598.0 183:9155.0 184:1185.0 185:1183.0 186:205.0 187:501.0 188:112.0 189:8886.0 190:2284.0 191:33488.0 192:5772.0 193:2658.0 194:246.0 195:136.0 196:45.0 197:66.0 199:156.0 200:52.0 201:492.0 203:10335.0 204:12038.0 205:4707.0 206:1236.0 207:1049.0 208:205.0 209:154.0 210:59.0 213:74.0 214:135.0 215:2109.0 216:620.0 217:48114.0 218:25171.0 219:7780.0 220:1722.0 221:1964.0 222:226.0 223:82.0 225:34.0 227:59.0 228:59.0 229:1433.0 230:909.0 231:4333.0 232:978.0 233:799.0 234:168.0 235:94.0 237:31.0 240:21.0 241:113.0 242:357.0 243:1593.0 244:591.0 245:2623.0 246:948.0 247:488.0 248:113.0 249:63.0 252:25.0 255:277.0 256:141.0 257:5708.0 258:1399.0 259:8277.0 260:1640.0 261:693.0 262:107.0 263:61.0 265:151.0 270:24.0 271:313.0 272:1758.0 273:1684.0 274:626.0 275:333.0 277:110.0 278:58.0 279:23.0 289:36.0 291:389.0 293:80.0 296:13.0 298:17.0 305:869.0 306:603.0 307:493.0 308:162.0 309:52.0 317:176.0 318:117.0 319:969.0 320:351.0 321:206.0 322:53.0 323:30.0 327:19.0 329:22.0 330:23.0 331:511.0 332:538.0 333:57.0 334:101.0 335:111.0 336:61.0 337:33.0 340:21.0 347:270.0 348:102.0 349:836.0 350:279.0 351:111.0 357:19.0 359:30.0 361:61.0 362:909.0 363:296.0 364:198.0 387:25.0 395:19.0 397:14.0 398:13.0 399:25.0 401:24.0 405:16.0 407:26.0 413:14.0 418:21.0 420:21.0 426:13.0 427:16.0 434:12.0 435:12.0 438:59.0 441:26.0 442:17.0 444:24.0 450:28.0 451:27.0 452:86.0 453:46.0 454:54.0 455:21.0 458:17.0 460:30.0 466:24.0 468:29.0 470:18.0 474:20.0 478:23.0 485:27.0 494:21.0 1,2-anhydro-myo-inositol NIST 651472 318 119054 ZHMWOVGZCINIHW-FTYOSCRSSA-N 85:790.0 86:151.0 87:1307.0 88:8.0 90:93.0 91:58.0 95:305.0 97:198.0 98:63.0 99:708.0 101:2297.0 102:106.0 103:7446.0 104:505.0 109:190.0 110:51.0 111:679.0 112:156.0 113:813.0 116:1127.0 119:592.0 124:1.0 125:76.0 126:241.0 127:578.0 129:10841.0 131:3376.0 132:122.0 133:9161.0 134:1359.0 135:672.0 137:79.0 138:32.0 139:109.0 140:12.0 141:333.0 142:319.0 143:2694.0 144:231.0 146:121.0 147:30131.0 148:4448.0 149:3552.0 150:132.0 151:242.0 152:68.0 153:155.0 155:543.0 156:255.0 157:399.0 158:43.0 159:76.0 161:488.0 168:99.0 169:628.0 170:98.0 171:372.0 172:260.0 173:84.0 175:771.0 176:151.0 177:659.0 178:150.0 179:11.0 181:154.0 183:92.0 185:67.0 187:86.0 188:327.0 189:3902.0 190:1146.0 191:16422.0 192:2781.0 193:1448.0 194:183.0 195:72.0 197:19.0 199:83.0 200:86.0 201:405.0 202:142.0 203:873.0 204:17003.0 205:5597.0 206:1692.0 207:935.0 208:372.0 209:36.0 212:69.0 214:65.0 215:434.0 217:15028.0 218:2686.0 219:1369.0 221:2100.0 222:486.0 223:236.0 224:55.0 227:56.0 228:55.0 230:380.0 231:500.0 232:45.0 234:50.0 236:32.0 237:24.0 239:154.0 240:41.0 241:52.0 242:114.0 243:845.0 244:167.0 245:213.0 249:100.0 250:15.0 254:137.0 255:164.0 256:16.0 257:87.0 258:38.0 259:285.0 260:29.0 264:87.0 265:3046.0 266:763.0 267:398.0 268:36.0 269:52.0 270:13.0 271:213.0 272:172.0 273:913.0 274:189.0 275:10.0 276:26.0 278:151.0 279:16.0 281:51.0 285:8.0 287:6.0 288:24.0 289:68.0 291:1522.0 292:493.0 293:333.0 294:68.0 295:67.0 298:7.0 299:20.0 301:33.0 302:57.0 303:117.0 304:215.0 305:3626.0 306:963.0 307:507.0 308:10.0 309:12.0 310:42.0 313:56.0 314:24.0 315:13.0 316:59.0 317:324.0 318:10424.0 319:2422.0 320:1572.0 321:235.0 322:24.0 323:2.0 325:33.0 326:19.0 327:35.0 328:24.0 329:71.0 330:6.0 331:9.0 332:59.0 337:16.0 339:7.0 341:111.0 342:69.0 343:408.0 344:159.0 345:281.0 346:111.0 347:45.0 353:10.0 356:30.0 362:66.0 363:148.0 364:42.0 365:9.0 367:510.0 368:179.0 369:86.0 370:53.0 371:2.0 373:3.0 374:8.0 375:2.0 379:21.0 381:7.0 384:20.0 385:22.0 386:22.0 392:32.0 393:204.0 394:113.0 395:84.0 397:37.0 398:22.0 399:4.0 400:43.0 401:47.0 402:3.0 404:23.0 406:54.0 407:26.0 408:10.0 410:1.0 412:2.0 413:25.0 414:17.0 416:80.0 417:74.0 418:8.0 419:83.0 422:10.0 425:2.0 427:48.0 429:19.0 430:48.0 431:134.0 432:1644.0 433:1110.0 434:634.0 435:247.0 436:86.0 437:7.0 438:35.0 440:2.0 442:8.0 444:33.0 446:3.0 447:8.0 449:2.0 452:2.0 453:16.0 454:18.0 455:10.0 456:21.0 457:39.0 458:10.0 459:19.0 460:32.0 464:6.0 470:5.0 472:22.0 473:39.0 474:13.0 475:70.0 477:29.0 481:8.0 484:3.0 485:56.0 487:4.0 488:22.0 489:7.0 490:37.0 491:39.0 493:9.0 494:24.0 496:36.0 497:42.0 498:39.0 METABOLITES_END #END