#METABOLOMICS WORKBENCH michaelsa93_20180615_091720_mwtab.txt DATATRACK_ID:1415 STUDY_ID:ST000979 ANALYSIS_ID:AN001603 PROJECT_ID:PR000669 VERSION 1 CREATED_ON June 18, 2018, 1:18 pm #PROJECT PR:PROJECT_TITLE Metabolomic profiles in healthy research cats receiving clindamycin with a PR:PROJECT_TITLE synbiotic or a placebo: a randomized, controlled trial PR:PROJECT_TYPE Double-blind randomized controlled trial PR:PROJECT_SUMMARY Antibiotic-associated gastrointestinal signs (AAGS) occur commonly in cats. PR:PROJECT_SUMMARY Co-administration of synbiotics is associated with decreased AAGS in people, PR:PROJECT_SUMMARY potentially due to stabilization of the fecal microbiome and metabolome. The PR:PROJECT_SUMMARY purpose of this double-blinded randomized-controlled trial was to compare AAGS PR:PROJECT_SUMMARY and the fecal microbiome and metabolome between healthy cats that received PR:PROJECT_SUMMARY clindamycin with a placebo or synbiotic. Methods. 16 healthy domestic shorthair PR:PROJECT_SUMMARY cats from a research colony were randomized to receive 150 mg clindamycin with PR:PROJECT_SUMMARY either a placebo (8 cats) or commercially-available synbiotic (8 cats) once PR:PROJECT_SUMMARY daily for 21 days with reevaluation 603 days thereafter. All cats ate the same PR:PROJECT_SUMMARY diet. Food consumption, vomiting, and fecal score were recorded. Fecal samples PR:PROJECT_SUMMARY were collected daily on the last 3 days of baseline (days 5-7), treatment PR:PROJECT_SUMMARY (26-28), and recovery (631-633). Sequencing of 16S rRNA genes and gas PR:PROJECT_SUMMARY chromatography time-of-flight mass spectrometry was performed. Clinical signs, PR:PROJECT_SUMMARY alpha and beta diversity metrics, dysbiosis indices, proportions of bacteria PR:PROJECT_SUMMARY groups, and metabolite profiles were compared between treatment groups using PR:PROJECT_SUMMARY repeated measures ANOVAs. Fecal metabolite pathway analysis was performed. PR:PROJECT_SUMMARY P<0.05 was considered significant. The Benjamini & Hochberg’s False Discovery PR:PROJECT_SUMMARY Rate was used to adjust for multiple comparisons. Results. Median age was 6 and PR:PROJECT_SUMMARY 5 years, respectively, for cats in the placebo and synbiotic groups. Hyporexia, PR:PROJECT_SUMMARY vomiting, diarrhea, or some combination therein were induced in all cats. Though PR:PROJECT_SUMMARY vomiting was less in cats receiving a synbiotic, the difference was not PR:PROJECT_SUMMARY statistically significant. Bacterial diversity decreased significantly on days PR:PROJECT_SUMMARY 26-28 in both treatment groups. Decreases in Actinobacteria (Bifidobacterium, PR:PROJECT_SUMMARY Collinsella, Slackia), Bacteriodetes (Bacteroides), Lachnospiraceae (Blautia, PR:PROJECT_SUMMARY Coprococcus, Roseburia), Ruminococcaceae (Faecilobacterium, Ruminococcus), and PR:PROJECT_SUMMARY Erysipelotrichaceae (Bulleidia, [Eubacterium]) and increases in Clostridiaceae PR:PROJECT_SUMMARY (Clostridium) and Proteobacteria (Aeromonadales, Enterobacteriaceae) occurred in PR:PROJECT_SUMMARY both treatment groups, with incomplete normalization by days 631-633. PR:PROJECT_SUMMARY Derangements in short-chain fatty acid, bile acid, indole, sphingolipid, benzoic PR:PROJECT_SUMMARY acid, cinnaminic acid, and polyamine profiles also occurred, some of which PR:PROJECT_SUMMARY persisted through the terminal sampling timepoint and differed between treatment PR:PROJECT_SUMMARY groups. Discussion. Cats administered clindamycin commonly develop AAGS, as well PR:PROJECT_SUMMARY as short- and long-term dysbiosis and alterations in fecal metabolites. Despite PR:PROJECT_SUMMARY a lack of differences in clinical signs between treatment groups, significant PR:PROJECT_SUMMARY differences in their fecal metabolomic profiles were identified. Further PR:PROJECT_SUMMARY investigation is warranted to determine whether antibiotic-induced dysbiosis is PR:PROJECT_SUMMARY associated with an increased risk of future AAGS or metabolic diseases in cats PR:PROJECT_SUMMARY and whether synbiotic administration ameliorates this risk. 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/47 samples ST:STUDY_COMMENTS Samples from 1 subject lacking for one timepoint, resulting in a total of 47 ST:STUDY_COMMENTS samples. 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 Animal SU:SUBJECT_SPECIES Felis catus SU:TAXONOMY_ID 1758 SU:AGE_OR_AGE_RANGE 3-8 years SU:WEIGHT_OR_WEIGHT_RANGE 3.4-5.8 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_1_074 160718cOEsa28_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Altesse_2_090 160719cOEsa35_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Altesse_3_105 160718cOEsa15_1 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Basil_1_062 160718cOEsa04_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Basil_2_080 160718cOEsa07_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Basil_3_096 160718cOEsa02_1 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:7 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS BonBon_1_076 160718cOEsa39_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS BonBon_2_092 160718cOEsa20_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS BonBon_3_107 160718cOEsa19_1 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Clou_1_077 160718cOEsa14_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Clou_2_093 160718cOEsa40_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Clou_3_108 160719cOEsa29_1 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Clove_1_060 160718cOEsa29_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:8 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Clove_2_079 160719cOEsa12_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:8 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Clove_3_095 160719cOEsa07_1 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:8 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Curry_1_059 160719cOEsa47_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:8 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Curry_2_078 160718cOEsa35_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:8 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Curry_3_094 160719cOEsa16_1 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:8 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Darth_1_072 160718cOEsa09_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Darth_2_089 160718cOEsa24_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Darth_3_104 160719cOEsa14_1 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Hagrid_1_068 160718cOEsa05_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Hagrid_2_086 160718cOEsa22_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Hagrid_3_102 160719cOEsa36_1 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Jabba_1_070 160719cOEsa37_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Jabba_2_087 160718cOEsa10_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Joueur_1_075 160718cOEsa41_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Joueur_2_091 160719cOEsa06_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Joueur_3_106 160718cOEsa25_1 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:3 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Krum_1_065 160718cOEsa44_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Krum_2_083 160719cOEsa11_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Krum_3_099 160719cOEsa17_1 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luke_1_071 160718cOEsa13_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luke_2_088 160718cOEsa50_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luke_3_103 160719cOEsa24_1 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luna_1_063 160718cOEsa38_1 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luna_2_081 160718cOEsa31_1 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Luna_3_097 160719cOEsa19_1 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Ms. Norris_1_064 160718cOEsa18_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Ms. Norris_2_082 160720cOEsa04_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Ms. Norris_3_098 160720cOEsa05_1 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Neville_1_067 160718cOEsa01_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Neville_2_085 160719cOEsa20_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Neville_3_101 160719cOEsa04_1 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Voldemort_1_066 160718cOEsa46_1 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Voldemort_2_084 160719cOEsa13_1 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS Voldemort_3_100 160718cOEsa21_1 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-5 160720cOEsa09_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-10 160720cOEsa10_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-7 160720cOEsa11_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-6 160720cOEsa12_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-9 160720cOEsa13_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-12 160720cOEsa14_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-4 160720cOEsa15_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-14 160720cOEsa16_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-13 160720cOEsa17_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-2 160720cOEsa18_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- species=cat; organ=stool SUBJECT_SAMPLE_FACTORS pool-3 160720cOEsa19_1 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- 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 (631-633) 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 150 mg, 1 capsule 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 ST000979_AN001603_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples 160718cOEsa28_1 160719cOEsa35_1 160718cOEsa15_1 160718cOEsa04_1 160718cOEsa07_1 160718cOEsa02_1 160718cOEsa39_1 160718cOEsa20_1 160718cOEsa19_1 160718cOEsa14_1 160718cOEsa40_1 160719cOEsa29_1 160718cOEsa29_1 160719cOEsa12_1 160719cOEsa07_1 160719cOEsa47_1 160718cOEsa35_1 160719cOEsa16_1 160718cOEsa09_1 160718cOEsa24_1 160719cOEsa14_1 160718cOEsa05_1 160718cOEsa22_1 160719cOEsa36_1 160719cOEsa37_1 160718cOEsa10_1 160718cOEsa41_1 160719cOEsa06_1 160718cOEsa25_1 160718cOEsa44_1 160719cOEsa11_1 160719cOEsa17_1 160718cOEsa13_1 160718cOEsa50_1 160719cOEsa24_1 160718cOEsa38_1 160718cOEsa31_1 160719cOEsa19_1 160718cOEsa18_1 160720cOEsa04_1 160720cOEsa05_1 160718cOEsa01_1 160719cOEsa20_1 160719cOEsa04_1 160718cOEsa46_1 160719cOEsa13_1 160718cOEsa21_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:3 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:3 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:3 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:7 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:7 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:7 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:3 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:3 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:3 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:8 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:8 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:8 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:8 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:8 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:8 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:3 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:3 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:3 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:5 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:6 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:6 Group:Synbiotic | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:6 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study:6 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study:6 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Female spayed | Age at start of study:6 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study:6 Group:Placebo | Timepoint:Recovery (days 631-633) | Gender:Male castrated | Age at start of study:6 Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- Group:NA | Timepoint:NA | Gender:NA | Age at start of study:- xylulose NIST 11599 1731 116249 15613 2423 41523 7429 2712 32442 7406 3799 2949 15729 3033 381 5950 1626 8131 9238 2668 82694 17886 1358 17514 3051 2451 17594 2095 15676 4193 821 1827 3672 2625 16465 10539 1446 20370 3134 5797 72157 12463 8284 1539 7761 1041 15099 3223 4838 4526 4174 5112 2686 1034 4917 4214 3901 4828 xylose 1085521 46771 2387919 1854313 65833 1811869 1303968 41342 1982545 1879690 54551 190118 1955985 109133 53397 1350513 45938 588849 1623061 58896 998119 1916610 646240 1178677 1050729 44995 2219742 49648 783130 610465 231724 313168 713593 96961 932142 1441170 41080 1492483 683579 23376 2553641 1278167 16890 83037 1461432 31003 818207 464895 498422 481031 447498 486916 459656 5538 521059 497778 533727 478665 xylonic acid isomer 1175 903 1739 705 473 37 93 403 2415 464 612 1804 553 2151 347 391 1309 509 4921 955 838 829 1185 930 231 766 511 883 510 883 560 662 1422 972 1081 725 820 1599 224 607 962 195 686 464 702 529 122 1038 917 976 905 579 450 160 780 834 771 648 xylitol 4717 9221 13041 2270 10247 3108 2056 9099 9730 4275 4221 5394 4666 17058 460 4497 10028 2984 4257 8552 9943 3061 9011 5510 1726 3178 4402 8148 3605 4592 6618 2993 2393 7975 6648 2356 1593 7023 4909 6779 9124 3758 10438 1096 3707 6632 4569 2776 3005 2669 1779 1611 3614 4949 3653 4453 434 4267 xanthine 5435 5508 5378 30783 2664 18220 15438 1139 39909 7009 937 270 7935 4619 27985 4051 2948 84903 8409 3568 10844 20892 1687 81490 7706 1319 29434 5168 21484 4950 1696 21372 8520 1671 16358 2836 2035 9133 9427 4063 47442 14200 815 59963 4944 2123 11369 13341 14966 14848 12744 13497 14950 241 17615 15137 16879 16026 vanillic acid 2796 553 2143 1619 347 1170 1558 385 1853 2690 561 84294 2047 729 1938 1350 492 1901 2637 655 1636 1798 468 1274 305 339 2906 791 2112 754 295 442 1181 590 1427 1905 702 1975 1540 373 1119 1318 383 553 1858 477 1539 1533 1831 1169 1663 1724 1612 176 1392 1642 1885 1520 valine 246580 362478 283491 269339 548523 444073 128288 229529 524577 88039 175018 247567 147960 250982 719801 147100 740363 1066572 188184 521217 270684 354097 509936 486300 114076 156392 137682 445323 441539 83769 654216 576778 399427 310366 515002 197182 685548 359051 219060 306491 353289 215054 293247 920512 123050 180805 488149 379326 377563 390402 383995 305952 307998 382474 337206 303947 339671 426388 urocanic acid 1317 153 1842 455 132 1333 454 139 2276 183 161 237 447 1099 18405 153 206 13594 1304 333 1824 1241 513 6273 173 468 1040 220 5827 377 64 6199 268 151 5791 74 145 2751 318 377 2463 376 393 8109 175 220 3402 1916 2265 2132 1654 1277 2219 179 2422 2129 2546 2192 uridine 1193 2312 3654 3971 2920 1014 1791 2053 3072 4289 2293 36466 3944 6912 975 3010 2174 2153 5785 2726 3622 4913 1697 1810 4801 1865 5500 3417 1591 4607 1139 1648 3497 2159 1859 4785 341 2937 1393 2282 3806 2747 3207 814 3150 1717 1272 2421 2698 2081 2203 2099 2524 448 2562 2667 2870 2715 uric acid 410 272 248 1346 186 546 944 291 4652 139 130 36 349 134 204 190 352 351 523 554 266 863 436 7633 273 206 1219 1296 1378 97 52 116 266 177 783 90 160 320 673 369 1742 529 163 1836 114 201 373 1057 1064 1008 1032 915 1009 4695 1145 1052 1173 913 urea 138294 5170 24292 1311 2513 4125 5519 6704 6579 87468 176148 10740 1244 5109 8606 3901 7889 8482 7533 240298 2502 3492 164856 3529 65358 453296 5916 78108 9055 19245 123544 4118 126118 37961 3416 4263 221362 207 2851 376685 3095 2850 287906 9336 3061 8312 2087 353676 392463 310046 318745 448216 38559 1021936 59893 99415 465808 361048 uracil 70843 28313 30421 79446 18121 73852 43037 8906 227586 27234 3689 42348 21507 20723 59654 27233 18558 115289 28618 32115 45327 105509 28478 83824 28691 11880 75489 33689 51104 35787 24316 79161 87690 22320 35880 18979 27745 29767 36869 16036 63345 44055 10098 127153 32662 13160 25002 44103 46378 45121 40078 43598 41442 501 50847 46291 48292 42260 UDP-glucuronic acid 2591 4350 1273 1639 22624 895 2985 15058 347 2652 12996 1627 4562 11367 145 4811 10934 2426 3428 12705 1829 2795 7920 3375 4360 5500 1644 13322 1907 4529 4369 220 1807 9829 3395 3430 5862 2405 6526 3637 1369 3467 7233 338 3675 13531 924 4199 2620 1398 2990 1434 2454 135 1526 1343 3396 1285 tyrosol 950 100 428 302 74 550 1089 140 739 524 87 223 332 1246 141 206 175 192 1210 191 503 352 176 609 152 76 2588 200 905 157 48 652 701 211 867 461 273 1594 2029 81 521 1248 103 1548 873 73 1631 1347 1287 1288 1200 1255 1273 75 653 1263 938 1160 tyrosine 74117 352610 229668 192121 342010 127260 101746 199061 215424 200547 212596 101839 188832 382465 560515 196124 459664 385754 157408 487494 322183 223128 330022 264017 228303 209040 221181 470136 134876 150567 805907 353540 97895 352371 264188 186407 567756 257726 135961 258125 197350 198951 244132 254789 192604 139584 372095 244026 212978 247499 280214 274641 293905 101524 308235 302157 322936 208067 tyramine 720342 33502 51397 53707 17793 186635 22107 36695 204057 55469 28487 5336 86485 8598 338102 77549 11311 15559 25319 34892 240867 24872 25013 281847 85656 19448 12672 29616 430554 24709 34952 546269 701843 36769 247136 314797 4877 471270 18220 18916 151728 41428 60874 706228 59731 8716 43098 271193 155569 289362 254246 213905 257040 53694 213585 257449 264641 265952 tryptophan 211153 95182 13983 199546 130019 3724 181233 103516 26454 173898 177363 26367 174013 125452 174485 215361 158327 138699 106947 85437 23341 146105 143097 35369 209553 170820 276525 164378 5707 139801 294367 52103 143422 110816 29943 187158 19076 37551 340750 145272 10585 162271 134923 64116 132057 103023 5556 128743 142442 127156 147034 152793 149350 99381 138663 149010 143303 113939 trans-4-hydroxyproline 2785 27451 6820 13271 18744 5198 8667 13883 12873 14626 18560 58077 7588 50647 104608 15380 27450 20223 13315 30843 10876 13541 10514 20915 12791 10462 6046 22988 10132 20301 20266 58262 5833 28688 23744 6772 14340 8254 8651 8099 6713 13803 10880 60577 7786 32373 12841 16904 16223 17407 16226 15204 14894 24344 14381 15330 11790 15460 tocopherol alpha- 333987 211997 130464 316704 242260 144830 237378 175393 73649 192523 188251 20770 165199 323384 79876 192949 217940 73072 321565 245770 106206 240221 196839 27960 318306 187820 401651 174760 180300 194073 99456 108234 131584 198687 41129 272632 307894 61697 597664 177379 89767 333620 200116 140516 183658 254257 254682 217284 194615 175827 191077 201259 191523 6018 196053 194677 213258 178023 tocopherol beta- 907 559 321 639 688 368 352 346 140 422 382 102 375 669 141 433 446 349 655 368 207 470 399 135 480 247 601 249 376 447 217 151 355 614 133 481 931 313 569 365 236 545 434 211 459 580 613 421 409 443 307 348 436 94 422 385 449 354 tocopherol gamma- 21156 15470 5208 15828 14364 3178 7607 7964 2334 7271 8312 1403 8044 17144 6025 6073 12746 4019 11163 10639 3792 10998 12073 2514 9423 7715 10711 8112 6708 9811 2470 3854 9629 13263 2931 9068 17640 4258 18745 8446 4096 8078 9141 6530 10500 15257 8508 13755 11893 11932 12633 12227 12219 201 13052 12004 12995 11110 tocopherol delta- 8584 5234 1796 6131 5569 2276 3632 461 533 3793 4982 1386 3631 6151 1763 4831 3757 1333 4493 4508 1343 4205 4720 1090 4396 5099 6170 3204 1494 4920 1962 1468 4186 3592 1339 2069 6129 1997 7834 4602 1336 4921 4516 2073 4170 6072 3579 3990 4264 2371 4932 4489 4632 69 4704 3609 4574 4570 tocopherol acetate 77111 40919 40257 31659 29886 14659 33325 18453 15891 38212 30611 4591 24972 26326 49492 19911 13731 34445 57670 26700 21316 23204 18214 4296 21802 7388 80576 26607 37625 14232 13053 21753 41213 28225 8429 50706 31808 39167 83174 39044 45116 48877 23761 74934 24962 21282 62543 45120 38239 39001 40363 39796 39661 185 39951 37447 41228 39645 thymine 18295 15524 6835 20623 9143 11830 12348 6191 34624 5878 5923 7029 6630 6350 12101 7592 10106 16574 13712 19230 8142 14807 16054 17700 7324 6283 20919 23212 17374 6640 8809 8633 22382 10515 5601 8193 16448 7741 11779 14237 10600 11305 10108 19207 4462 6823 8307 12373 12297 12802 10105 10507 10641 407 13396 11751 12502 12217 thymidine 874 742 186 8696 792 4574 1838 369 537 3628 629 668 1251 1093 354 992 479 261 2092 804 152 4273 1345 122 2430 911 15731 325 311 1171 581 158 4425 244 139 990 3744 182 2245 1170 986 10807 529 621 736 313 340 1701 1083 1532 858 397 429 163 512 745 854 1672 threonine 61622 73438 80278 61628 93748 55239 49773 46399 71578 28273 52922 83356 47584 57230 43578 59721 82957 110093 49160 65518 123400 92486 70802 30358 39963 51110 69605 94868 56757 35932 139471 54169 67545 61378 31199 78499 87780 90150 45843 32243 72314 55926 57686 58498 38865 36339 68030 75401 71845 77753 65609 75287 78292 50858 90946 86581 81099 72463 threonic acid 230 582 1414 314 576 475 623 564 1428 554 469 259 484 474 899 586 671 951 438 613 1063 346 1477 1994 888 439 358 591 448 1094 560 631 257 834 1925 684 719 2955 275 428 1231 408 831 591 236 1191 778 473 764 764 561 679 729 5400 879 741 999 754 threitol 2184 983 717 2944 783 954 7051 745 1292 5048 441 2898 2844 1232 222 2588 1212 300 2338 1512 2642 3332 855 887 6459 438 3732 1248 681 5589 394 366 1822 1062 929 3830 2325 852 12158 755 923 7634 818 220 4559 677 442 2183 2360 2456 2102 2409 2286 583 2580 2469 2534 2277 taurine 853 1567 943 3204 1845 1207 1054 2065 2243 1867 596 386 304 349 5222 2567 4657 775 942 590 2758 2425 382 2664 2645 3026 260 675 867 2998 12 1104 328 2086 4157 1302 237 578 819 445 678 300 660 2780 2349 207 843 2290 3104 2149 7530 1461 2166 260 3799 2967 4668 2852 tagatose 234 1290 2245 407 889 1400 521 636 3321 459 317 2145 560 675 507 382 946 1292 762 940 3561 354 602 4101 328 798 973 958 2655 343 399 1742 415 909 3881 383 1597 2633 547 1634 3788 800 2252 388 519 359 3418 616 642 704 687 735 865 166 769 702 1058 627 sucrose 86 9670 148 252 5987 282 172 6061 36 424 11014 358 1565 9723 126 909 2209 103 577 9118 185 28 9206 440 928 12287 1002 5137 32 1405 10028 98 155 19702 337 297 7136 156 382 7501 413 244 20962 18 1293 10945 71 2824 3150 2684 2477 2586 2798 144 2895 2592 2824 2616 succinic acid 62820 56521 65677 79696 31147 4482 691397 37088 11190 286826 70449 5481 59730 57508 3496 344648 40168 4961 882 30157 65270 21110 38646 29516 999808 24104 20168 67242 9082 1122477 107389 1337 127721 74389 30757 117121 7555 54243 429462 42632 6932 708079 25669 3020 14243 96357 10212 147447 148149 147534 129898 138262 134919 2006 163833 162568 167880 149345 stearic acid 928793 456459 491947 522648 398478 717269 640770 524403 303801 593024 555199 256299 364436 625233 212644 530044 368591 368361 750560 505561 403472 396032 247816 437019 696439 603049 801601 505137 710543 451273 405966 313934 569157 387679 357135 636126 603182 600797 872357 876257 270644 861623 685005 277720 411455 454961 747604 667074 663167 615233 574879 630380 612305 649774 669663 687350 748603 604891 squalene 1693 2756 2058 800 1104 576 1244 1431 737 1338 1663 6279 611 1347 1995 892 948 1264 1358 2539 2203 540 1290 1384 1974 920 2345 1294 3122 567 533 2935 1359 578 1649 1251 1335 1687 1545 1654 1124 1362 1992 2823 700 1637 2014 5122 4292 4546 4297 4713 3965 244 4831 3699 5296 5047 sorbitol 6682 54154 6169 7859 36389 2644 13021 26596 11296 19407 35906 18027 9152 13947 8054 11968 36586 17461 12118 42849 15301 8466 33281 19096 6230 28723 2276 29424 4329 20067 23161 20600 9499 21805 19036 14195 27633 12453 6313 4682 10710 10913 42597 3196 21106 35745 4711 17893 20806 20220 19146 12025 15418 7388 18219 12733 20047 15616 sophorose 444 47896 464 1141 32685 906 4430 46915 771 15048 45562 816 10699 12940 133 35685 946 218 2870 16830 2443 307 19326 1168 20915 72619 1554 14287 386 41523 7714 2746 1098 55539 1388 2065 1913 565 1113 24927 598 4226 37492 81 28925 71190 218 8099 7284 6927 7048 7210 7571 285 7676 6294 8184 7111 sinapinic acid 5892 1735 3509 1836 925 1233 3090 1201 1065 7318 745 559 5684 1497 198 4536 1046 396 9348 984 1402 3992 870 406 15261 1104 1802 452 2054 8922 557 333 4930 674 390 7393 1452 591 1447 273 1025 2837 1098 414 5105 1637 1295 4410 421 3586 3503 4472 3887 229 4033 4139 5173 3508 shikimic acid 1445 3597 2091 1844 2756 2499 2749 2748 1546 3401 2804 2568 2056 4070 687 2340 2961 1040 2174 3397 2465 1899 2569 905 3957 2325 2259 1359 1447 3797 3394 1074 1476 1254 999 2119 2548 1348 1580 2708 1140 1777 337 1482 2485 2535 1411 3065 2943 3202 3022 2660 2686 1508 359 2965 3391 2695 serine 56311 35872 96671 58426 43141 71008 36208 19488 147564 23278 25985 111429 48848 38089 145424 61183 24351 281293 53329 51551 172973 103188 122063 191125 41623 24894 73721 76054 101994 32838 102260 230379 66988 51189 168746 65764 38337 166819 39429 37488 119563 38195 37775 140252 43451 13553 97971 101286 107907 97913 69738 112135 106163 134814 126450 118215 111798 88863 sarcosine 20931 10612 8657 16803 14433 13798 27862 11779 6672 40360 10308 10729 11443 23071 1185 22777 15030 4397 28602 7554 8176 6223 10193 6016 36255 14928 31346 13369 10368 20264 21486 4087 13221 16429 1688 21148 13831 12486 21041 19022 8297 17745 1955 4238 35631 1832 11371 11829 13672 14232 10928 14543 12123 132435 15399 20941 17138 15072 ribose 96457 44831 95004 215117 42770 121991 150168 45394 95603 142509 47700 71302 121918 60878 14705 132985 32897 90126 148092 54795 172237 238332 43598 68863 83640 44306 315815 49689 35893 99377 29066 35762 67189 65871 61495 111698 30811 84677 95705 41919 152477 182174 62029 11367 156447 25322 26909 54755 57957 59127 54513 59846 57506 14164 59273 55701 53657 54637 ribonic acid 439 2862 6945 252 1518 382 818 1688 7259 1284 1544 590 1065 2491 1644 1066 2090 1238 605 2738 2089 365 2197 3208 1931 1302 445 2243 2006 1671 1109 4658 429 2221 2997 2825 2613 1703 318 794 3493 430 1412 668 562 2439 1350 1477 1030 1490 1984 1709 1847 348 1860 1731 2428 1725 ribitol 6081 20432 16882 2753 3759 5859 7118 13999 14260 4190 12468 1355 16764 5412 3558 13864 24813 5194 5514 7816 17135 9728 8333 12543 11088 2195 4873 5702 4379 4076 4696 7671 9011 5454 14060 9139 6506 14988 4020 12808 13360 5403 3104 3912 4030 2269 2571 8447 3892 8655 9532 3759 8753 925 9895 9417 10905 8317 raffinose 259 67 67 537 62312 82 402 60999 44 1553 65 204 105 338 28 158 69315 28 432 66 69 128 218 84 4841 103722 433 73745 644 1153 35802 45 117 69489 24 115 34961 37 488 113476 24 462 132239 25 424 75282 98 19237 15599 16048 15389 16725 16137 357 15767 12333 16720 15836 pyruvic acid 19684 4963 676 8419 7860 847 5816 6285 925 5119 3253 1680 10651 7540 2230 16414 3418 3736 6377 28372 489 5698 48246 640 3534 5948 9757 23940 1085 12585 1509 1792 11352 20148 456 9423 11759 1588 4337 12782 904 1844 7628 3135 3738 13072 1470 5262 5797 5189 1305 7742 7837 28613 8057 8360 8570 5509 putrescine 574481 46251 11066 340639 29577 48340 97835 102805 73620 179021 121798 6192 178362 165128 273762 146477 27370 21223 81489 111032 201011 363883 43217 83633 46794 28669 44868 37110 485041 61376 207557 294597 720211 30528 155528 291593 56130 128425 1380413 31603 78420 310495 84109 212790 214867 52775 18990 172440 197839 173270 186072 172877 180899 7231 183037 173459 172612 170364 pseudo uridine 5779 2340 1266 7669 1056 2926 6261 543 6752 6524 777 26232 4964 1651 9078 4677 1260 6628 7804 5298 3163 7388 5038 5445 5921 2338 8461 4963 2529 3347 679 4485 6588 6227 5971 2657 2691 3058 4612 1691 3108 6830 1881 3704 4534 1963 1961 11796 5649 11608 9230 11702 11123 8444 11739 12345 9353 10529 propane-1,3-diol NIST 1781 13795 1115 482 8666 791 880 12350 174 2511 14792 341 708 16029 99 15239 12842 214 2962 13859 238 272 10635 502 844 11063 1288 20201 467 5442 4117 258 4042 26363 504 5779 9684 409 593 5933 186 426 3684 208 1335 12074 1203 2986 3743 2703 2741 4478 4247 1329 4492 4559 5221 2593 proline 153214 319350 220485 280431 391959 201810 146929 138061 444601 118931 209473 78842 55101 44542 601531 114191 518297 228618 53836 200093 188025 240296 205450 385606 92519 177056 188957 141861 301597 73004 307350 381112 74190 229569 543447 71662 246345 160064 310636 56102 238975 236514 125194 446411 58991 106447 460126 203349 169264 192712 190452 118027 126929 70996 114081 125210 126915 225706 piperidone 38784 923 23353 9471 1000 32615 8049 422 26269 8815 424 6685 9058 2559 96695 2439 827 2758 40858 862 2977 16013 742 18018 371 453 11372 1487 18917 497 2748 53429 44302 958 28749 9885 734 7067 31923 883 11239 8607 493 106252 13409 1152 45695 34524 25675 32965 36039 16862 21275 135 21834 17544 19301 36932 pipecolinic acid 3134 3984 893 2104 2004 1990 2752 1489 1516 3475 1534 142 2541 700 3044 737 3508 896 2706 2213 410 2120 582 419 502 1272 2842 911 3335 723 161 1408 1367 2076 1386 624 832 2014 5968 564 788 836 1332 1218 1008 5562 2060 3159 2130 2693 2343 1629 1120 683 677 912 582 3531 pinitol 3026 52005 517 25925 33931 6264 2898 18913 979 5358 15375 1065 8808 65386 87 20692 39680 1721 5296 28218 5803 837 36532 468 4265 12036 1109 24415 513 10700 6574 91 1647 47116 407 12262 63851 805 8336 18379 475 2866 13604 230 13699 38806 1122 12702 12908 13020 11819 11907 12686 135 12774 12244 13801 10769 phytosphingosine 7522 3538 5029 2340 2222 1481 3329 21300 3480 2903 3023 2221 5070 3587 1234 4419 3232 1829 2051 4287 7384 5101 3799 2926 5086 2434 4656 3076 5558 1642 1298 7295 1491 4121 2095 3361 3569 18057 14755 2122 3441 2557 3360 505 3291 3101 1040 2985 7452 2793 7245 8080 8159 476 4414 7416 7722 2885 p-hydroxylphenyllactic acid 2197 6688 4609 1153 2541 2291 3626 3145 996 5704 5878 470 3850 4621 405 3770 2472 478 5155 4899 1560 581 2725 2022 3210 3791 3348 5993 1431 5455 2300 1686 6357 4035 2173 12311 5079 1347 3283 4189 1134 4002 2765 771 4428 4157 5019 6504 7376 7702 6682 3015 7384 577 7845 7806 6712 6734 phosphoethanolamine 369 81 54 399 53 163 387 89 246 56 151 564 202 145 425 273 100 492 331 132 380 249 56 181 368 88 231 79 283 195 78 264 192 89 321 451 391 449 705 105 229 255 104 387 158 119 147 207 265 269 302 173 232 533 383 189 290 307 phosphate 5725 3059 3766 6991 2988 3713 5050 4189 2955 3628 5374 14786 1041 4006 7154 3983 3498 9681 5466 3135 3123 3223 3276 3817 4711 5270 6063 4347 6317 3857 3216 1513 4823 1678 2663 4991 8080 4910 8304 11718 2055 822 9669 3255 3575 4244 5858 1686 1796 1517 1495 2496 1426 125345 1649 1634 1839 1550 phenylethylamine 11905 167 1156 294 79 2852 408 123 1106 380 180 247 827 219 319 274 193 598 945 223 977 215 90 6802 135 133 269 150 10429 251 232 5513 17534 112 4134 2071 135 7029 1209 107 301 244 126 11958 165 148 8417 4197 4864 4403 4384 3326 4038 172 4813 3910 4231 3823 phenylalanine 95075 141931 77258 90026 244268 89346 53618 86190 151036 55609 97689 62932 73249 179240 305192 87685 218251 272858 67598 236599 117820 115497 214533 149285 77140 92499 107745 233132 130286 55624 565074 246658 147912 148989 137046 58102 284387 199121 93912 139728 106345 89796 104457 269271 82806 64000 153926 135101 148476 147339 128692 144598 139966 81198 151429 145910 146919 128841 phenylacetic acid 26748 136 9678 8688 124 8960 6998 224 5515 2548 111 399 3220 38037 3415 2707 340 1587 13214 385 8055 11565 5972 8271 4036 111 15171 1954 15681 1327 343 10394 1834 1893 8798 515 2970 22520 34571 117 12864 10209 97 11223 9249 1188 13867 14537 14517 13950 9867 12425 13024 978 14429 13363 14315 12959 pentitol 61 859 2259 97 551 1003 288 659 331 654 329 16171 541 892 283 376 850 48 255 402 2119 533 680 674 529 530 191 596 869 501 297 571 333 840 273 500 1406 1498 526 352 1861 329 754 113 537 539 246 499 629 523 573 547 725 60 850 596 825 520 pentadecanoic acid 27449 25282 21244 26173 19113 20299 22762 25698 17766 39712 23437 5315 29654 15598 33223 34930 8665 41848 45644 16970 35696 38684 10956 24761 42160 22616 20942 15673 108756 43740 8215 40932 28229 23419 27124 16755 12370 55585 31816 16315 34338 18180 30044 35659 37495 25701 51697 27093 28365 28141 25932 26675 28463 31334 29916 27879 28575 27953 pelargonic acid 26390 8196 5377 16098 12722 31839 27168 12222 6716 19836 10258 28324 18163 22116 3812 20488 11057 6145 30937 6813 10441 15044 8471 7564 9886 16021 39654 12805 13792 10681 11789 3052 12374 10428 4260 15957 13646 11622 22771 13822 8152 16129 12074 5985 13551 17712 11686 12029 11258 12988 10761 16881 10805 44059 15928 8820 19580 8360 parabanic acid NIST 1360 551 483 692 418 731 2234 639 1919 582 1023 3769 1051 897 2449 993 1364 2516 2483 775 586 743 1009 3197 784 651 1005 790 691 2861 590 951 766 622 4370 2010 1928 1226 1273 1412 810 778 1168 1771 608 955 1150 1206 1343 2017 2749 1001 1436 1511 3560 1462 14669 2879 pantothenic acid 2308 613 2396 2915 433 1816 3142 648 2194 2543 215 138 1732 664 2763 1236 652 939 2728 460 2733 3307 211 2319 1845 1538 4913 838 4529 806 160 1872 2784 1094 1356 2362 1226 3354 6817 657 4238 5282 161 1984 2899 1045 4699 1435 1903 1778 1593 1450 2041 197 1972 2011 2221 1785 palmitoleic acid 1974 1047 741 374 61 1563 1267 570 528 2500 968 167 562 496 284 744 408 1527 1251 1279 1491 663 679 1145 1597 692 1285 1388 2702 694 680 2172 1008 597 1290 435 406 1743 1660 974 1241 919 991 1304 492 1197 3349 4202 4321 4562 3711 4042 4388 1069 4685 4120 4612 4304 palmitic acid 146473 78885 79163 92206 49938 123057 101679 71981 54331 122217 93816 46555 68671 102826 39283 99320 57518 68514 134295 80567 78687 71527 37099 81547 136836 92410 126082 94011 124991 73007 51151 62199 101305 63056 79630 98296 82536 99339 150962 125924 44783 126580 97021 48251 75430 86295 154905 157103 153071 146858 134204 143883 147037 100167 144892 156514 168195 141165 palatinitol 669 18437 72 215 6502 152 1459 12691 145 6288 25934 3571 3536 831 126 6461 9577 296 2492 11583 272 176 9923 337 4529 13241 355 11971 184 7263 6835 946 757 16973 314 1272 9241 166 355 13478 327 695 9780 941 4400 18259 334 3550 3643 3923 3673 2531 4355 5999 3865 2526 4399 3431 oxoproline 113025 321233 51220 325950 235813 29559 262689 379503 101958 165996 354887 373526 210815 393315 234277 373569 326088 178664 373942 460655 114784 146971 424637 77015 252423 213701 99507 325183 67070 530227 176384 90484 95175 357448 96492 200357 262850 82010 124348 256323 87685 196110 407501 96954 176403 699905 99928 287942 302950 302406 294547 267978 285905 192339 307017 275684 300891 273627 orotic acid 1121 341 514 1356 189 843 914 190 1967 176 41 1231 201 370 1578 266 356 4317 1843 228 839 1042 602 1394 1324 221 2013 403 1348 368 185 1566 201 121 1228 557 397 2352 2757 171 205 2660 161 3916 780 179 3032 1129 1014 1004 981 1014 1156 210 1455 1267 1477 1081 ornithine 20177 50325 144798 58455 108475 12116 16909 65464 43260 4486 48937 5753 31209 116496 81491 17676 104230 38268 21576 85458 113988 60133 45884 77522 36981 16658 58943 143131 62478 5707 288858 151491 11811 54883 85092 24112 115109 62272 45365 75943 88263 59180 57142 69739 32841 16082 86280 59589 68608 65886 68637 68787 69656 118274 66648 67244 64651 61447 oleic acid 72687 35145 28370 23736 13944 51841 54293 25742 23638 86288 44308 6180 27309 35882 23827 34126 18787 37168 55496 48058 46048 27811 15657 32832 61650 30563 65145 50975 77110 29746 1921 24836 42153 17801 42739 27709 27131 42971 65199 48344 30004 80661 41788 21756 22901 32277 106058 77868 74838 76860 67688 72681 72107 17794 72588 77788 84000 67850 oleamide NIST 4217 7287 1039 936 1156 4125 11841 7545 3655 4605 3533 2839 2509 2114 593 8718 8875 1892 4323 4662 2407 4081 167 1745 11197 2109 4521 15531 1974 2705 4579 6489 3414 1366 2481 4868 1036 4138 4105 3460 2336 2449 4524 1838 5387 6077 2468 4337 4683 4585 5571 4604 6142 1044 5810 5388 2991 4864 octadecylglycerol 8573 26059 4285 3768 10561 3357 4071 9486 3688 4289 7821 1878 3437 10934 6378 7054 7493 6536 7864 16541 5833 4932 8046 2662 9695 21783 9911 9856 23619 17466 6079 13833 4705 20468 3151 3157 12759 14010 11379 8552 7783 4607 10691 5579 10798 21860 10701 9676 8208 8865 8496 9638 8660 326 9424 9176 9245 8482 octadecanol 941 223 589 690 394 1218 1095 337 451 575 383 585 441 857 660 713 474 520 2102 284 590 605 288 526 635 512 809 368 2565 493 526 623 526 468 816 902 553 1588 2336 447 1345 843 316 583 656 752 454 1678 1550 1473 884 1428 1170 1276 1645 1416 1979 1534 O-acetylserine 1056 1905 188 1290 2523 457 920 1952 96 1496 1901 76 1801 432 121 436 1955 160 725 2175 44 1065 137 51 572 2386 956 2039 188 497 504 269 1155 964 98 977 1045 133 619 1892 50 742 3203 135 268 738 132 640 875 448 413 532 433 97 399 617 651 775 norvaline 3951 3435 3058 1373 2199 2822 4945 1882 1464 5506 1860 307 3691 12507 3261 2123 8319 1251 6673 5880 926 541 6445 1363 4862 1641 10774 2725 3165 1477 1036 9265 6637 3184 2147 790 8795 1595 19955 1133 1180 18729 3615 10158 19394 3721 16974 6039 6176 5273 3494 4624 4119 1787 4852 4230 4946 7446 norleucine 1412 26 1381 2772 48 806 3020 115 618 2152 161 61 3112 101 4370 2115 188 785 4017 275 701 521 71 805 2695 62 2744 111 1348 6040 14831 1587 234 93 1241 155 233 633 8314 206 627 6052 102 682 5063 163 4512 1600 1479 1646 1743 989 1046 257 1201 1103 1295 1922 nonadecanoic acid 4147 8846 2436 3006 6744 2577 4118 4881 2007 1881 4999 3808 3810 7915 1089 3799 5339 1712 4194 2134 5000 2519 4382 2172 5719 4422 4445 6058 3881 5096 6076 8339 3210 6066 3036 3589 4418 2282 4596 3910 1832 3464 3592 951 4624 4313 3858 3927 3843 3868 3487 3415 958 1523 4126 3579 4270 3629 N-methylalanine 39027 35065 19703 15441 29692 24695 12817 45936 32692 25055 22490 3309 15965 160343 27324 19170 79310 30240 35776 76212 5685 9820 123444 69053 16994 9624 10950 105533 43877 17476 30621 81509 71457 49607 87651 28026 63136 28441 26195 160582 10301 12815 63271 90598 34488 26191 69439 61815 56788 57387 58519 47798 48338 20655 50336 45825 51156 66998 nicotinic acid 26467 15622 15593 38896 6294 17845 31359 6235 13165 29701 7418 90052 20944 10020 14470 12873 5474 6790 39031 15761 16341 31138 6215 10924 13448 6354 48189 8893 16530 9759 5419 15019 28545 14235 13074 25905 7952 14253 35353 7205 19247 32243 5775 11725 24979 4828 14820 20071 19948 18182 15993 18406 17797 339 18797 19746 20294 19207 N-acetylputrescine 2810 726 6798 10697 24403 3906 6104 11330 4286 2015 9567 747 6638 51674 3466 4423 14704 5218 9657 15201 5896 11478 8637 4049 7234 3369 31110 17773 7999 1849 74864 36169 3932 14415 16440 5579 24537 5239 11112 16325 4738 16746 7940 8574 9542 6229 44321 2003 3085 1970 1571 1480 1620 16900 2398 2585 2643 2814 N-acetylornithine 2015 980 7395 2294 610 7478 3323 550 4276 1500 405 77 3124 1209 1160 918 793 1013 2010 2737 4719 2014 572 4201 2695 577 7842 1323 4744 832 261 2286 1228 1422 4795 1044 618 3730 2071 416 3911 2445 3153 2362 1637 367 9217 2009 2491 2300 2492 2211 2216 329 2536 2152 2580 2177 N-acetylglutamate 428 171 40 411 360 238 396 166 458 223 229 869 152 715 776 189 183 118 271 289 403 186 790 796 673 269 618 426 100 337 551 269 133 390 580 260 250 1010 248 144 77 415 148 487 164 152 383 526 371 371 313 465 437 147 418 450 503 356 N-acetyl-D-mannosamine 13553 12161 23514 33379 35936 16452 14780 29561 25045 8430 20820 11514 36361 13805 5598 20347 19252 21235 15454 23224 41136 62826 21148 67807 21840 34938 43504 40465 44681 10031 10589 8570 37024 25888 78309 29373 24953 44695 5384 21461 21256 20867 22826 8361 22102 32363 36314 18860 18665 19481 15607 17630 18224 7629 19624 18140 19616 18118 n-acetyl-d-hexosamine 1963 12755 8612 2778 4963 8818 7237 5200 10862 6701 11709 1269 4707 2937 753 4624 3621 1579 5306 5353 11337 2843 5511 9759 7588 7808 9625 6883 9923 7443 1711 4936 3137 3986 11356 3295 7422 6868 6048 14758 8119 8181 8265 1580 4439 6093 5387 3109 3429 3520 3526 3354 3410 523 3604 3359 3329 3768 N-acetyl-D-galactosamine 34410 19290 62920 59902 28715 40587 27786 11596 50220 38869 23651 14021 89815 55793 23864 50976 28995 42778 53867 27439 108743 168189 53663 73137 26367 31842 62424 15866 60923 65976 26308 34885 55311 32668 68297 45312 23530 75391 24604 9685 49185 68060 8317 31346 47108 19111 64836 28901 37280 37068 32542 33332 35639 436 36755 34412 39243 34029 N-acetylaspartic acid 2080 3231 35967 31618 4612 17258 27244 3114 19534 48966 4530 8129 35443 9171 1633 20650 3793 7725 35316 4798 26792 32512 17103 15364 29203 4163 36182 3875 8695 17834 1279 1355 13371 8600 14659 33618 3067 15826 8424 1142 25110 25185 4737 1335 28875 2299 6063 6802 7386 7001 6148 6970 7041 693 6825 6622 6902 6357 myristic acid 4843 1877 2108 2879 1137 2451 2985 1442 1220 2553 1468 1139 2165 2369 1572 2445 970 1722 5498 2012 1729 2811 1098 1212 3107 1590 3824 2068 7602 1737 1203 3325 3055 1678 1262 2494 2174 3223 4081 1394 2077 3036 1449 1774 2369 1701 5517 4673 3369 4264 4198 4238 4547 8309 4249 4614 4787 3767 myo-inositol 40387 73425 92618 8822 75273 33176 17115 68568 38861 27517 78663 83590 22598 56980 9827 34209 40890 12821 23586 51494 74102 7452 65360 40667 19756 47089 18169 60450 37890 37296 37397 18099 33275 58223 40523 43351 42629 49903 12444 46365 83699 22220 95278 9246 26080 92841 60218 35884 36334 34845 32188 33631 33013 58929 35643 31949 35964 30699 monomyristin 227 125 23 66 108 256 242 106 45 477 169 71 85 123 24 131 103 86 476 128 28 167 98 18 101 76 228 190 257 78 124 36 125 89 32 244 57 48 566 94 68 513 71 129 290 103 254 855 849 682 692 701 666 107 761 684 841 152 methionine sulfoxide 8247 3324 37939 12159 4000 20448 6937 2047 74229 6144 4214 4774 7846 4715 149416 6964 5213 46184 8542 8935 80563 15242 15237 59394 8658 2524 14142 7023 29847 6890 22383 63925 8450 4393 50908 7636 7036 83703 11515 4374 62982 13864 4604 97485 5264 2363 18081 22811 26971 25609 29162 26224 24734 4031 29486 24707 39994 22918 methionine 37024 36926 349 61620 31896 861 23930 13631 3822 25477 14897 14502 27405 18218 42460 26070 47084 14286 26444 52429 622 63138 56771 1537 23835 12699 24503 43755 981 14034 44411 18253 36029 30971 1605 30551 54339 4026 38665 17948 1215 45247 29023 10133 17995 16528 159 31636 30097 32545 35733 23986 23644 10268 23397 21992 19714 33727 methanolphosphate 88 656 73 76 65 67 163 94 24 106 66 1566 44 1736 254 1247 247 336 180 45 711 64 83 381 1662 109 2325 888 93 1191 945 339 43 1103 525 363 105 925 224 1301 595 81 779 370 1177 1579 193 126 192 136 94 986 1010 4482 888 827 1233 950 melibiose 56 16571 222 70 9638 182 70 9149 260 165279 15302 1175 480 4680 16 2016 1841 63 148 5857 298 32 5880 341 1276 3970 64 5219 62 499115 1955 158 6027 13799 300 181 2333 241 80 6941 202 32017 2966 18 341816 14717 116 411 1501 1589 1552 1972 665 107 753 741 1635 1372 melezitose 128 53369 32 72 2855 182 151 2340 58 863 122258 165 165 2724 67 302 4841 37 684 60291 23 38 58084 21 807 2808 165 4303 50 475 2755 94 150 3166 60 218 8169 202 123 3073 127 114 2205 11 519 118812 265 1228 1073 1092 1197 770 832 163 1078 858 1180 497 mannose 19173 722329 53755 25557 12269 41211 27713 712632 31111 16515 15091 2592 33278 7055 5672 24290 381758 20056 28646 9020 270390 52025 263326 66209 20468 1914766 37262 14126 31918 11606 110731 20788 18243 7671 33141 21930 191229 16787 15305 1287084 27167 28198 4623 9097 23425 11399 41342 155627 154857 153904 140934 149347 148652 119048 145536 144249 155094 139166 maltotriose 520 8548 151 889 9116 446 230 7810 250 2244 9200 178 259 4865 44 1486 2679 311 1774 2272 385 201 7546 133 6459 14077 228 3621 435 2410 1756 182 334 17402 328 135 1713 80 1407 4377 59 836 6758 89 2086 8868 171 4606 1976 1956 1428 1672 1723 1404 2918 997 1944 3844 maltotriitol 167 3011 25 260 8369 93 629 13343 33 3784 1904 30 287 815 107 366 372 72 621 1081 135 93 1097 135 7254 15131 266 887 43 1455 964 49 384 6646 20 347 254 24 363 4730 56 1539 1626 24 2893 8151 104 1346 1213 1195 1004 1102 1070 116 961 781 3455 424 maltose 8600 317079 14396 70696 129121 3353 215895 164433 6759 331138 328073 1556674 254897 42998 8658 286495 68634 18959 132918 55488 26515 8319 242293 16857 813240 514453 41745 55645 4107 399262 59150 18993 24227 265186 24342 47250 84199 7461 85181 136609 6099 62228 113777 1162 262381 564137 1981 77218 70118 68992 62325 74894 76864 3125 65956 62333 67298 63094 maltitol 1763 17846 875 527 26395 806 3678 22360 1158 14697 3830 760 7321 3997 168 4157 2312 226 1459 1744 2476 394 185497 1175 2189 2344 1684 12513 423 6211 1468 952 1600 23772 1265 6594 7195 1202 1046 1822 995 1920 4018 182 2842 4043 324 1030 1746 784 1493 835 1525 1934 1297 611 1603 1589 malonic acid 207 54 110 279 91 111 178 94 152 100 32 1395 102 124 259 54 24 405 176 52 39 147 63 219 186 67 370 32 123 37 59 7 164 70 128 145 153 113 416 88 56 300 46 165 43 58 191 171 205 114 132 161 119 53 142 51 181 103 malic acid 360 93 384 848 250 134 944 71 650 313 67 2628 277 139 1424 640 132 584 192 98 525 537 300 1032 1377 250 303 140 303 1369 70 155 286 296 808 161 301 762 739 59 249 549 122 242 180 204 309 460 404 313 322 377 428 2423 503 332 437 364 maleimide 1135 4547 304 1881 1960 353 2123 1833 382 2657 1370 1667 1409 2980 524 2457 2099 455 2070 4882 387 1174 6578 291 4642 2392 477 1927 471 4190 2711 1078 796 1251 257 2406 1049 664 1102 3203 375 1362 1696 1226 1093 4874 187 2116 1883 1501 1764 1932 2202 10252 2932 2036 3073 1827 lyxose 77082 469 356046 119562 1967 127356 399816 3771 154684 105546 2246 66252 766812 2990 4306 86619 2241 40954 99266 2829 252953 139175 2314 80761 52254 2380 149915 2512 55643 163773 1190 20501 46791 2799 79493 92404 3582 108354 230757 2789 218014 79939 3253 27721 95482 2743 58457 33358 165750 159308 147329 35544 32462 1702 157244 149997 28942 32574 lyxitol 4329 22106 14560 24247 16944 8247 8917 1017 15586 9854 9874 53258 13616 37680 49025 6897 26042 41731 10457 23999 20273 6013 23924 17765 7118 10733 14076 16920 8853 7445 9803 4238 5488 1465 18314 8546 35627 14610 6983 13655 15997 1208 19169 14633 8607 16590 11184 14860 17739 18294 17649 18639 16880 2351 16074 14512 16850 13616 lysine 35659 38373 212986 70870 24506 14949 39184 47329 149658 70951 38742 7753 106054 12121 317561 90086 16019 69556 20615 44712 272913 90584 35708 169666 115052 26466 25601 42232 150960 30418 50284 258433 17666 51412 180190 51037 3880 215707 61815 25009 200328 54725 79861 198366 77876 13029 193892 111040 155091 124027 182800 137204 171147 76055 169659 170970 174415 125299 linolenic acid 47143 3350 14240 19534 16226 38567 6861 21609 3491 18822 31306 4418 1030 29347 9319 21721 18709 9893 11100 3502 9855 18263 15591 5362 5693 21087 13570 3859 12989 15366 17101 5136 9155 19232 8867 4954 7542 9780 12257 29735 6488 17153 860 4530 10252 23943 23485 3280 4199 7489 1928 16443 3108 4203 4974 12486 37779 3693 linoleic acid 53382 33855 15778 21810 17387 43944 20182 24467 7180 44377 36357 7387 23042 28528 9952 23990 21028 36148 14881 35011 11675 20963 15257 5977 44156 22952 16268 36347 24100 15668 18714 5335 26909 19935 10771 9768 33698 11797 14800 32798 8540 20383 29192 10057 11276 26484 57592 43128 38578 40660 34831 37740 36246 1693 41183 39791 40533 30528 lignoceric acid 5322 3456 2961 2832 3500 3824 3503 3653 2313 1329 2944 6006 1403 2320 188 1896 1921 1770 3608 2768 3333 1171 1286 2208 4561 2312 6574 2057 3881 1974 1326 2337 2713 2998 1802 5645 4370 4338 3801 4429 875 4002 4299 1351 1544 2529 6377 2059 1012 1633 1634 1780 1519 627 1915 1614 1743 1658 levoglucosan 214 4045 13139 430 1074 282 183 5101 1168 1159 987 501 1768 1750 93 1164 1414 652 1090 1946 1381 495 1315 1013 954 1013 497 1615 716 1891 535 334 564 1057 1118 1414 1646 968 157 1202 1429 354 1357 209 761 978 487 1463 1369 1410 829 1390 1297 0 1569 1530 1971 1270 leucine 257794 382127 277300 330041 620676 437204 157082 234771 576145 122736 217999 216862 175318 177702 835333 160577 773678 574242 213106 652366 235556 391695 548021 456669 121288 197434 129545 495699 451025 93506 751153 634168 424595 320069 546373 249899 683527 304708 227876 311414 315808 216764 319861 768739 139366 207491 473515 433061 405103 439496 459753 277658 307447 226522 321018 300620 352890 512239 lanosterol 117 19 47 1321 1442 1374 877 651 522 601 696 76 66 212 17 25 825 365 1519 13 794 1752 1684 506 788 471 1944 707 328 63 1095 843 392 744 28 990 1774 2255 4297 504 2217 1259 801 1105 1750 3927 3708 1332 1133 1067 1074 1060 1097 125 1174 42 1279 1143 lactose 365 9910 505 11813 8475 327 3701 18935 1502 16654 13302 32223 1959 1616 172 174 1274 347 16198 2428 2119 4311 3717 4321 14075 16546 780 2088 1339 3487 1066 568 3805 5635 648 13300 2146 388 1810 4027 514 9125 4523 34 8873 11533 110 2829 2151 2443 911 2329 1986 185 2467 2019 2337 1913 lactic acid 269377 400074 149087 24216 290434 18127 155873 823329 30823 134083 614509 32003 106160 129795 6439 316730 269519 11859 234739 638477 35473 10433 379494 111809 39839 286087 76439 203153 66901 357170 331811 40492 1034220 385713 120774 1403821 182737 33343 31013 1091298 16707 40097 931266 23852 149284 366302 96424 739558 752388 704277 675594 939543 881819 1140075 739417 675747 427353 696979 lactamide 403 583 180 116 413 330 384 880 77 216 649 101 210 444 20 447 439 54 507 668 64 112 413 233 149 363 205 1800 171 635 620 43 1060 541 199 2760 278 107 155 2955 37 114 3366 79 308 674 161 604 1004 625 761 1679 1703 2802 1880 1394 1525 911 ketohexose 234 1254 1795 407 1148 1348 521 1078 3316 459 641 2145 568 675 789 382 853 1452 800 876 3200 403 557 3903 328 802 890 984 2803 343 399 1792 415 909 3670 383 1597 2602 665 1552 3688 663 2141 772 556 397 3669 482 779 704 687 550 795 172 845 737 1137 660 isothreonic acid 669 1863 1249 1579 1186 520 1456 1102 2386 788 554 753 1097 1010 1084 1080 1235 1457 866 2141 1681 629 1380 3182 2319 871 609 1759 647 1996 973 3488 914 2078 2997 1821 2291 2620 795 1269 1592 1941 996 58 498 1771 820 1584 1640 1624 1475 1159 1366 1639 1636 1636 2011 1528 isopentadecanoic acid 44325 6904 11361 16489 33660 7307 14689 18217 10057 8403 16377 707919 19282 2068 65848 16585 1673 16554 44308 9878 35116 40166 5192 21866 38161 5046 20422 17766 144725 16941 3338 65180 36221 34633 34836 6576 1627 85196 47233 66562 61793 15000 30538 55989 8419 766411 84652 46505 50945 51432 41358 47686 18653 9510 55458 51382 46127 49782 isomaltose 1213 550781 6277 7588 489931 12008 33066 629755 11921 181263 703886 4484 123540 236357 2366 471800 30716 1232 16346 229367 54888 1628 188081 17925 191218 748458 7060 165809 3610 482852 55771 36124 5639 615868 17776 17551 50163 10975 1311 452588 10843 26818 722299 916 349226 825473 1694 106291 95867 101678 99796 102385 102660 752 100908 89484 98435 88237 isoleucine 197433 225736 209678 240910 216948 366244 108846 115138 431999 69708 69587 161207 133453 156981 885992 123176 373779 730590 156447 363582 322716 313603 293393 411894 112875 77571 148609 285022 383756 81901 201026 575700 265628 191049 482962 155691 469941 343275 193484 241132 328602 181854 138717 710116 120659 99385 354887 303802 305350 299760 273205 274368 255786 246682 294967 275162 281554 301838 inositol-4-monophosphate 401 56 124 477 62 208 364 75 293 262 66 148 233 126 755 109 39 1218 759 94 167 393 49 226 403 56 159 54 167 227 55 163 239 78 245 161 113 665 846 96 317 278 79 402 169 46 631 186 218 195 214 170 156 100 202 189 275 149 inosine 104 1757 24 68 803 152 93 697 69 540 1343 132 225 795 99 586 496 186 135 1122 64 272 3561 247 1308 920 162 665 66 2590 515 105 290 762 332 84 313 22 136 772 77 276 1747 55 431 297 47 685 572 261 531 706 716 2968 580 781 563 355 indole-3-lactate 115515 6037 19883 78576 6064 13775 83116 5769 13492 7536 22490 2372 56542 8155 1516 45177 2893 1288 81099 5801 16540 80334 4437 836 44176 10349 128029 13075 54443 13485 6087 5311 34669 7438 773 67836 6111 9256 127305 11123 18091 89185 8540 33647 56544 8398 44962 88708 84830 83973 76556 83077 80490 2091 79888 81394 12044 7174 indole-3-acetate 15980 810 6967 11445 541 15209 9514 831 7171 8171 728 168850 9492 11089 40844 26685 1157 9315 125618 1383 19864 12628 3738 22240 3932 633 23042 1364 27026 3110 448 17204 7780 1795 22835 4171 738 31504 22544 761 21323 8000 850 15196 94057 1184 18926 14541 16117 15084 14752 13998 14488 480 16308 15222 16225 14511 hypoxanthine 19740 21904 18090 54943 17950 33982 29985 16460 89771 17908 20428 4079 11868 16669 39575 17169 16939 151377 14941 20922 7762 38702 19004 77437 22926 18537 60443 29934 27213 22734 14915 38671 23266 14168 23224 21902 13236 16453 15588 15216 38201 37666 25573 59725 32665 13100 16923 11813 29325 29959 25794 28923 28060 567 31403 29015 30399 26614 hydroxylamine 151152 14661 57576 81679 53374 320025 137776 73211 56472 72882 93634 190721 75681 88775 13419 68449 76184 67343 135168 30083 41308 45029 46481 30053 53805 65243 83493 35926 117983 29387 51984 15325 86549 53812 37315 83987 147520 61564 178962 70827 54804 78395 48873 18465 43506 58078 145782 55417 86096 67121 65712 39888 48451 169869 66973 50174 21854 64047 hydrocinnamic acid 17329 3260 2895 18531 2797 308 1005 2341 3146 11059 5037 6563 929 5787 569 18935 1963 5569 7042 2051 1504 17163 6031 310 18590 7836 28311 4421 6659 623 4069 83895 29233 7975 3181 8979 2901 4104 1495 14629 475 16212 7172 6511 620 4772 6430 14667 14171 13215 11988 12619 13784 5115 15148 13416 14921 13019 homovanillic acid 104 36 88 112 53 219 1407 21 2314 88 22 109 116 61 1127 57 57 69 142 24 969 119 26 51 738 71 95 64 101 902 34 26 91 44 78 67 118 57 125 25 1653 114 43 133 107 20 88 1083 75 87 965 76 100 103 1168 1169 1151 1300 homoserine 2443 3707 1839 2392 1605 2454 2036 2098 3444 2400 790 2046 2549 1672 6079 2794 1849 7154 3951 3821 1346 2716 2413 2571 2519 1967 3943 2236 2665 1903 902 3677 3479 1137 3993 5142 1642 1617 1986 1600 2248 2832 10762 2228 2832 722 3958 2621 2577 2677 2745 2328 2269 1338 2224 2146 2118 1993 histidine 2886 10273 9352 5372 12878 965 2726 5715 19862 5270 4125 1538 8086 9254 37078 9898 28510 23520 1418 32554 25070 7749 18221 17317 24092 4067 3157 31911 11655 3392 45036 23502 1574 43226 15310 3772 11050 23094 4530 2795 18156 4029 8665 20218 6436 13209 13782 16535 21147 18203 23092 24900 26770 24207 25771 29954 14442 20216 hexitol 806 4321 2619 1112 7747 2774 9031 6721 508 17573 2621 1594 11431 4839 1746 1927 4039 342 5709 5663 10761 194 6580 4411 2286 2365 656 6486 1526 2638 3744 4612 732 5300 61 1649 4708 496 411 3280 514 1067 8735 220 14208 6092 428 2069 2513 2620 2398 2410 2441 5444 837 1204 2589 2322 hexadecylglycerol NIST 3143 4296 1531 990 3439 1288 1447 2978 1117 2629 2705 1594 1575 3556 2173 1647 3403 1969 2845 5698 2671 1259 2902 1826 3580 3465 2935 3037 3946 2264 1646 3141 1484 2906 2380 2097 6401 4599 2576 1841 1736 1571 2767 2423 1345 2326 3938 3115 2945 2724 2537 769 2861 254 2955 2511 3040 2623 heptadecanoic acid 18932 9407 11360 10036 5931 10775 11236 7830 6240 12878 9543 18503 7490 9978 8064 9202 7286 10709 19991 9823 2218 13358 3674 9876 13906 8889 15584 11841 30795 9323 7173 7690 13528 8869 6818 10996 10741 16028 17387 14199 7148 14214 11451 8674 8116 8181 18780 15018 15304 14232 13737 13773 14273 17756 14897 14775 15828 14730 guanosine 92 1231 33 203 750 104 399 774 40 1270 841 134 941 527 69 913 475 233 428 967 29 359 1978 23 1488 916 312 1214 37 3562 309 127 433 451 12 357 259 38 283 1332 46 471 2261 27 837 253 118 910 831 860 777 453 849 473 950 814 980 566 guanine 7159 9709 414 16386 4272 1233 11262 4071 3651 6110 6442 928 6173 8756 1395 12851 5448 8215 7502 7879 517 16543 7017 600 7095 4444 22880 16391 941 9714 6282 890 5878 2516 526 6747 6537 1243 11739 6934 1181 9748 11452 2136 15067 4496 820 4951 5273 5507 5008 5435 4854 235 6851 6420 6926 6669 glycyl-proline 14902 6751 7917 8252 5685 6442 5341 911 12981 8017 5907 2690 6873 2795 5952 8381 8804 3138 5873 2795 21414 4266 5358 5870 4944 3908 2828 2837 10997 9855 6528 23471 2966 11664 5277 2155 3067 13387 20913 545 12400 8948 1132 13900 2732 2972 5222 5526 2221 4747 6085 10207 8152 160 5524 9767 9088 3627 glycolic acid 3859 4352 5529 3820 3753 3041 5359 3602 5198 6265 3107 1996 5520 7714 1471 6027 6651 7547 6468 3932 7646 3902 7896 6907 4987 2160 11777 8380 3455 3970 5365 6754 1138 7949 6184 6172 4042 12431 4377 6231 8140 3706 4059 3945 7007 2815 4557 5409 5421 5041 5066 7632 7166 6529 7973 7512 9871 5626 glycine 39968 87281 49043 33774 62549 50571 41806 28877 93517 30976 38648 60561 33497 69608 244148 60163 71355 184094 53196 58752 69685 51181 76833 157064 52070 24146 67121 104091 74065 52163 102291 204735 32977 75425 146198 44746 84787 74963 56196 46006 65844 69952 38760 190263 67070 49504 74975 82965 79738 74683 68159 89631 74907 217580 79790 84768 77469 76802 glycerol-alpha-phosphate 750 1614 507 2571 819 371 1529 721 317 2947 2239 6820 1141 1136 714 3125 1437 489 2209 868 406 893 1208 206 5243 1142 725 1299 202 4122 944 364 452 695 296 3195 555 341 1543 1924 293 3030 773 561 1443 348 513 807 1256 1342 1464 1279 1642 1796 2012 1486 1972 1775 glycerol-3-galactoside 3388 42390 22728 5662 38946 64046 17957 56021 31896 53956 120147 8251 61703 45214 7991 83483 9118 865 13261 47331 61255 2827 70126 22132 110686 114132 9295 33063 36417 89999 11173 58838 20522 60353 24510 23058 15345 24596 8507 90655 36512 10967 108267 8984 80180 92302 8510 20705 20093 27837 19534 28221 18693 890 21592 19507 22169 25761 glycerol 50160 46110 212094 28090 48311 365554 57296 50536 170756 84164 50728 103023 99678 62680 82666 67780 39034 30891 74996 55691 223523 48152 76670 118489 100115 65260 53949 64086 387739 71679 37430 192482 91922 49250 127936 84263 32560 149458 33773 66203 285827 33218 91177 133668 64601 54150 342217 101531 106755 97129 88104 101684 102358 53036 112993 101260 105529 99745 glyceric acid 4005 7349 25291 16681 7927 13994 12686 6370 52813 14705 6247 3884 18504 3644 16472 9936 6722 37991 11613 12875 57959 17129 13628 39141 16530 14595 9532 10041 17504 13329 2383 56939 9832 9690 40489 9385 5539 54022 3849 5270 62461 8629 16574 25096 8073 3862 13175 17966 17673 16584 15021 16397 16701 3789 19685 17152 19304 17072 glutaric acid 720 38 275 312 62 423 396 72 342 320 25 132 351 69 503 136 44 334 315 60 217 143 322 215 190 68 664 141 373 138 60 1038 397 60 224 126 59 1099 617 64 455 453 28 832 241 58 1330 365 302 405 262 390 428 414 381 425 469 375 glutamine 1720 995 533 3464 665 412 976 693 495 2281 516 5720 1822 1289 2254 2238 813 10919 832 916 1742 3282 930 314 3709 577 182 1195 517 1738 825 1477 2069 824 311 1317 937 1989 4922 1581 3170 1961 752 2677 1739 4070 558 2795 3172 2754 4912 3501 2933 85317 2551 3870 4215 2769 glutamic acid 68556 6033 34287 74502 2505 13100 51841 2315 149482 38551 2354 124382 43917 6586 396336 103534 2873 287512 50732 11174 130359 104613 163539 280191 93444 527 65656 6251 34815 56776 30377 151734 62365 17645 239110 89891 1579 198917 57438 1840 102951 97834 2260 198494 59608 2772 43041 116287 127442 128636 140491 140581 137109 31071 141215 150821 157222 131989 glucose-1-phosphate 2114 1854 6374 1244 2725 1225 1599 3064 6077 1540 3160 30612 1927 2872 977 1202 2883 1382 3806 2436 1589 1152 2149 1047 2034 3114 1361 2675 1865 2618 1573 684 1260 2258 483 2549 2159 4097 534 2288 2648 674 2260 1199 1485 3405 820 2114 2287 2161 2310 2039 1488 2667 821 1987 2021 1485 glucose 106516 611966 250039 501235 931070 207810 590176 1156922 339503 1288813 1089684 23470 1055181 519634 49105 909618 230978 138426 525812 585708 625963 233474 440587 428427 1072544 1037319 335974 530397 116494 1497093 271734 341553 258802 1028827 428603 379239 246586 221710 226150 624041 359170 521479 949053 28170 1351198 1038843 105846 284011 288050 290470 258501 271265 288652 824460 299533 300091 309256 278941 gluconic acid 295 5154 4771 70 2699 501 108 6242 5604 128 1211 391 82 1621 330 161 2738 561 82 3741 660 54 604 4305 264 14955 156 3166 3023 257 487 1229 77 10890 3917 236 22698 2148 96 3022 549 90 1920 1506 120 10863 1317 1243 1384 974 255 1078 1122 307 730 664 1238 971 glucoheptulose 691 1922 806 3330 2622 505 5819 2837 604 7709 1424 3896 2055 7571 362 956 2376 1882 3393 2996 1984 1787 3638 1463 997 2537 2383 24073 285 1241 26014 3727 1852 2749 1000 1998 1823 1754 1062 1725 928 2962 2331 435 3139 1448 550 7788 7816 1713 1424 7557 7860 486 8193 1607 1849 1491 galacturonic acid 14566 10903 29129 13622 16651 4656 14256 16321 46785 15956 26355 1500 12454 14913 7806 9209 945 90873 12348 11532 80200 41436 16475 87835 15381 10960 20587 17469 12130 8413 814 4727 38372 11421 89928 45722 14510 55205 12937 11213 44561 20705 2037 6151 15070 11153 17261 9916 9827 8495 9106 8352 2605 1285 9173 8329 8436 7734 galactose 76024 557005 185528 172331 466552 84282 119569 417031 130925 79121 1334534 119871 232322 132252 5797 115704 240852 70508 135744 155335 627918 310444 167502 39087 81531 97578 140819 153742 110909 107679 66692 318052 98983 492495 28946 136597 117076 156160 58799 77977 153676 205542 201573 27179 200429 61482 94748 94587 96209 92682 84662 90191 91431 2812979 90956 79453 76224 83812 galactonic acid 637 926 1466 699 660 375 748 5122 1330 494 1073 351 437 951 823 528 2359 550 860 3326 659 854 1002 3667 590 9692 1089 2887 2710 266 434 1051 627 8829 3305 764 18552 1878 1644 2440 1440 1273 1836 1440 712 9185 1783 1226 1253 1091 1042 1052 1013 382 1087 947 1044 821 galactinol 6178 88716 1419 2904 147315 847 9905 183713 1314 16399 131592 181193 5397 102285 4321 6237 171819 627 6289 101829 1503 2132 152139 2423 4795 118677 3319 169224 3045 5250 43548 387 3010 86954 1751 5537 175088 790 6024 88127 1120 3444 540269 303 5790 180123 533 39319 41384 40535 44848 40915 41641 6472 40674 36801 38062 35062 fumaric acid 1860 1525 598 1687 5537 1021 3509 1637 847 2288 983 8526 2554 1878 1315 3529 2078 2021 1137 1464 852 1551 6191 491 4855 7328 1872 985 536 7853 2782 306 1963 1227 603 2226 1471 1383 2573 1692 660 1864 1277 531 743 2262 501 2387 2393 2259 2247 1762 1990 1968 2240 2036 5612 1817 fucose 174541 645797 390239 177695 517493 102646 113957 414256 39157 278540 372133 31458 490312 244978 13437 423759 675246 265244 168036 442410 21444 330499 156604 352169 216610 247154 154060 670008 14051 311655 214475 4802 203933 388949 339844 279835 797361 267024 38078 277697 13754 214079 66225 22008 339025 130332 28933 159601 165359 159035 150133 155948 159797 10901 168369 155512 166799 140681 fructose 7211 11520 50611 8250 8231 40231 18260 5896 30500 43475 7795 1527 46083 16817 3881 82568 5745 16207 20889 8083 34428 18148 33279 33712 35050 8362 18533 5201 31518 43889 7963 20784 6470 21530 29981 12935 18954 18286 10695 1482 28724 13438 5233 9141 20956 8373 39964 14150 14597 14292 13089 13295 13822 4943 13404 13930 15304 13171 ferulic acid 7646 2739 34149 6207 906 14477 4796 2016 15752 6541 581 1583 7788 1332 1563 7190 1599 15733 6484 3726 23913 13905 767 8193 16258 2749 4786 349 11783 7364 215 3049 6146 599 8475 12140 3931 9645 2151 2687 20066 3012 4056 2201 6520 1480 7910 5252 5299 5076 4135 5107 5161 411 4620 4828 5785 4754 ethanolamine 31708 10250 31686 58147 10409 48399 35969 12032 49302 26951 20034 73892 31612 11738 49157 28923 9196 15758 39094 18479 49938 15634 26883 40303 34586 26487 38114 20125 81283 12645 39968 60236 49373 16423 36577 23509 11952 46360 42263 10030 34280 31371 17397 47455 27315 10855 60896 34932 36306 35985 30993 30462 34492 2015 39489 33761 35118 35736 erythrose 214 739 55 58 563 71 606 456 49 478 548 125 250 791 44 344 653 36 337 537 102 51 272 111 810 509 387 606 84 613 212 169 157 658 130 184 578 130 187 748 92 307 603 48 244 473 85 257 318 354 335 315 339 107 356 298 460 333 erythritol 7337 13327 5302 25934 9619 3093 23173 9366 6803 21387 4069 22336 17636 19710 11695 16266 14327 925 13680 20295 6658 9086 11476 7713 19031 4587 8712 14567 7689 15940 4602 1235 13752 12855 8094 14236 31244 6677 15300 8303 2561 27806 10302 730 13317 7056 7867 19688 21641 21687 19795 20548 20269 2570 21997 20621 22253 19663 docosahexaenoic acid 480 370 1034 1645 1896 1225 1465 278 80 1723 1201 4672 233 385 481 254 192 887 1824 499 490 1307 91 72 286 895 2140 1540 502 191 394 946 1859 1855 581 1003 2255 195 2378 1499 434 1974 395 757 910 1493 316 2293 1722 2172 2313 1935 2230 1100 2341 2148 1770 2092 dihydrocholesterol 2760 4425 1352 2249 2720 2284 1954 1616 1967 1600 1360 2066 1708 6377 2225 1510 3355 2425 221 5889 1057 1328 1189 526 1804 1249 3810 1607 2376 962 912 1734 1504 1788 742 2674 3052 2739 8616 1523 1491 2138 1264 1957 630 1538 3408 3794 3173 2979 3471 3170 3278 407 3412 3136 3610 3305 diglycerol 2911 3721 10450 3704 3196 1459 3745 3792 10645 5287 3285 13952 3357 4684 2259 4272 3975 2459 3541 4503 3235 1974 5577 4283 7392 2233 1892 1917 1790 7371 3730 3740 1927 4247 3757 6063 3016 7223 4479 3914 3481 4524 3813 2233 2913 4321 2482 2388 3043 2693 3736 3143 3273 2946 3728 3363 3753 3230 D-erythro-sphingosine 22579 12546 6781 4308 11489 869 8833 9790 4986 7220 7933 29730 8567 1546 2136 5589 10927 3465 4338 20251 7162 8472 980 438 8393 5373 10387 13112 21981 2795 1042 49033 6043 22798 2090 14346 620 33990 39450 5199 5850 4159 10223 1731 8638 1003 2071 10799 20707 10653 25781 24729 24073 107 14364 23902 20447 11125 deoxycholic acid 376 45 18491 7094 5010 2996 1162 92 20738 2641 3063 687 1045 287 693 77 170 111319 43646 56 4735 26847 416 8762 163 139 6372 2934 51754 109 27 309022 28703 102 261 344 3531 24701 120 2504 150 5427 53 89241 8262 503 4597 1360 1332 67527 73449 70005 71382 364 72932 70063 452 69689 daidzein 745 908 506 252 430 512 277 352 163 297 528 912 304 645 333 308 553 334 312 560 188 306 324 182 360 173 612 685 528 363 322 363 392 892 98 423 1190 171 678 304 209 332 264 258 201 676 440 400 656 650 621 500 571 172 693 408 713 613 cytosin 3197 232 258 3892 189 3026 4147 247 504 1618 228 613 314 265 502 2889 246 1585 2209 235 2090 1144 148 305 1073 216 5968 236 474 859 354 420 7579 156 171 2004 372 1250 6131 253 5137 5443 164 772 984 225 128 610 1431 1462 1411 780 1070 191 1291 1253 1262 1319 cystine 194 959 591 296 874 1452 705 845 806 1271 2516 592 1245 1375 214 2102 1084 251 239 778 326 163 2349 594 1701 1945 413 2013 867 2353 694 4199 172 979 608 625 227 693 467 1793 921 432 3202 359 1601 1620 478 344 739 1353 887 622 925 2037 678 785 695 548 cysteine 3827 18645 887 4982 9340 186 3719 6851 692 5727 8680 1261 2763 7033 1230 4076 11905 369 3318 11580 436 1344 15382 624 5629 4412 1225 10563 655 7320 9370 499 2157 7864 617 5806 6071 328 3024 6340 268 3975 7019 706 2084 19421 688 5675 5175 6821 6887 4335 4437 1846 4719 4858 3549 5638 creatinine 734 21928 2053 6329 9785 2521 19937 6783 4465 13367 10762 231 7367 22149 1261 33575 17769 4742 22049 7165 1041 2116 26608 1456 10264 6995 40945 79293 487 31437 25498 462 2373 20001 691 1917 3864 649 1340 15025 518 1703 12532 724 20970 22615 688 16023 13240 12340 8708 18766 17129 132915 13506 22249 4023 12856 conduritol-beta-epoxide 1074 5071 243 548 3492 230 746 1510 221 1449 1540 292 868 10007 94 2399 3822 287 958 3422 360 409 3239 215 1234 1132 514 2938 147 2273 741 217 766 2677 295 1199 4009 107 366 1077 146 704 487 64 984 4776 120 1944 1887 1898 1726 700 1968 185 2158 902 1888 1862 citrulline 5917 7615 1617 4870 3938 1578 5656 3233 11221 3496 3370 1914 5520 10376 42681 7313 5003 19547 6553 5057 7285 8074 4702 9996 4117 1079 5058 6074 2243 3269 9186 3810 4092 6215 9024 5355 4072 9226 7495 3996 7996 6077 3239 11655 4208 5916 992 8519 9104 8694 9954 11905 12529 21038 12378 10542 17434 8988 citric acid 176 82 344 229 156 201 248 166 517 135 153 25910 101 163 498 129 106 101 101 83 170 81 263 297 273 156 335 220 134 127 535 90 30 144 195 90 301 524 171 115 85 67 110 146 15 114 147 86 134 87 105 151 148 78597 164 139 150 113 cis-sinapinic acid 1216 119 263 151 183 356 1121 100 80 1326 379 183 1788 327 880 1520 443 71 1783 145 341 415 144 26 1726 232 324 44 274 93 164 24 591 174 117 2683 412 137 176 257 294 276 433 17 748 242 248 684 820 892 1315 664 857 110 1455 869 848 1308 cis-gondoic acid 1684 1976 953 571 1048 1084 370 975 459 1164 1176 251 431 1345 458 524 816 654 1282 3080 860 498 250 737 1045 1072 1179 1523 1559 646 926 659 768 1607 909 776 2243 1072 1204 1506 259 1746 1694 354 499 955 1942 1780 1576 1612 1410 1644 1589 78 1689 1611 1884 1391 cholic acid 120319 171 9426 200811 65365 77925 98612 9010 25872 58449 25673 95296 423 504 3191 80101 76704 11758 183836 585 37757 144220 286 3910 1948 33121 220771 29424 16893 1548 29108 8907 39437 113 3631 60516 89000 4302 1898 10930 9595 168924 28076 7306 133647 11676 240 117349 90545 95287 98018 99083 98252 1708 744 100343 109435 92044 cholesterol 218931 143202 103093 149033 201760 171968 143644 108867 69832 134245 109294 436249 104594 222519 90276 95836 116004 134984 264831 185716 139500 137656 103386 62100 127830 78893 250063 120683 218072 107479 105959 216300 123527 198590 82709 184680 250242 254348 305706 112788 134067 188749 121034 94330 113128 140490 275099 228494 194913 197100 205442 205219 209180 319985 214608 195010 218384 198316 chenodeoxycholic acid 4924 1689 408 1583 2812 4990 1456 503 679 1765 1460 374 2234 3231 3708 2361 1794 4460 5312 2625 1095 2552 1923 1600 253 933 7447 1034 4912 3656 730 2467 2731 2388 1970 3622 3098 187 7180 866 1189 1443 292 2358 3689 2551 7519 3812 3149 3148 2499 1995 1976 1003 3632 2886 3691 3264 cerotinic acid 1004 555 504 637 557 939 102 659 253 656 635 931 205 437 149 295 299 174 955 128 643 512 266 341 734 350 1554 523 686 456 239 182 589 431 222 1169 765 762 747 1063 209 778 689 247 447 566 918 289 391 308 348 315 338 360 287 284 305 58 cellobiose 29704 6974 2624 80383 114159 1753 120530 261178 7930 110944 6718 13927 71090 12413 753 50855 23397 1275 111969 2284 5248 27545 7950 24528 93648 13521 5399 6358 8747 108197 13051 3319 26595 69631 26017 90703 14269 1384 14235 18464 2402 64211 29396 249 58955 26957 7777 9778 12087 12434 9397 12706 14287 326 9866 12429 4555 10905 caprylic acid 1076 592 552 843 983 1218 1619 877 698 1389 777 1121 863 1345 219 1229 1513 383 1544 766 660 554 828 339 988 925 2224 1017 1225 880 1167 289 559 1479 501 713 715 839 1583 1277 495 596 696 271 948 1885 688 912 709 700 677 894 638 4394 1058 731 864 1080 capric acid 678 338 299 612 401 932 783 292 202 420 353 1060 343 806 180 621 479 304 473 355 222 445 413 330 332 566 1121 618 304 254 410 212 319 500 165 335 507 483 195 337 242 426 406 234 303 662 448 432 473 407 452 551 361 1724 721 295 726 426 butyrolactam NIST 1950 20920 9868 845 23610 9394 1709 8984 5610 1254 10675 1159 1063 56818 1845 3202 18228 7171 2297 18921 3769 608 6931 1114 2954 9361 3501 32458 6705 3282 59930 8757 1085 18117 1266 1312 16259 7891 1319 12550 1295 860 15380 3274 868 25084 10123 6040 5975 4576 5150 5838 5962 2702 6387 6428 8649 6274 butane-2,3-diol NIST 2436 4568 204170 3783 1836 3991 862396 2958 1111 7679 1877 2669 5576 3904 36096 16881 10819 1048 6563 4914 3723 2647 2524 2823 3593 2189 10508 4330 1446 3864 1825 1279 3683 6154 2344 3675 2646 1033 2747 6801 1218 4361 2107 955 14701 4987 30552 10144 14298 9287 8991 17126 16524 4222 16257 15580 17238 10806 biphenyl 248 434 119 296 264 267 285 234 151 329 359 104 237 144 1318 191 178 335 224 240 69 265 161 128 320 232 332 273 937 392 152 5718 232 353 260 232 191 103 483 214 89 130 235 2646 250 532 766 691 638 498 325 622 472 423 438 432 427 421 beta-sitosterol 351210 1294 193495 273153 4860 331747 255184 160890 116977 204062 3572 817401 6434 101662 5440 196940 204466 218924 12918 781 199456 228323 965 110985 285501 169115 3891 159135 299249 183316 111692 94027 154444 195573 129478 301289 283071 323692 8766 196920 2821 323989 184891 155195 213422 203266 6297 1979 4588 4285 261350 265400 259500 395 2856 252507 282773 252026 beta-mannosylglycerate 1486 19762 856 1257 7654 962 856 10378 767 2762 14354 12783 1094 15968 10684 1751 2913 8681 1232 9378 1716 1010 7509 2355 12718 55379 1326 13524 1096 1470 7852 1372 1610 27060 760 1227 2108 736 2421 5281 2447 1322 18314 451 1362 26596 1226 4743 4354 4236 3868 4245 4071 5335 3920 4045 3477 3446 beta-glutamic acid 295 215 92 1480 105 171 82 123 59 56 54 2768 69 400 7668 28 93 125 32 104 31 64 3399 286 1941 359 90 183 206 75 382 207 129 1331 275 1817 67 314 8 62 74 202 101 484 45 81 138 3248 3824 3091 4943 3988 3965 122 4168 4649 5037 4443 beta-gentiobiose 7182 10044 3764 5240 47634 3104 18129 50655 8272 53953 27792 3655 29612 56598 981 6829 53532 3367 16251 13905 19710 2581 45704 12039 4506 32420 10884 38650 3764 12341 13243 12439 7338 16388 12711 24250 69791 5908 5915 24964 5681 10252 50579 239 22532 9488 1187 13252 11272 11184 11195 11598 12245 27877 11703 10729 11826 9563 beta-alanine 13846 555 2288 1308 983 1608 1474 545 2768 983 1315 11756 2042 10044 10638 1110 1942 4882 3491 638 645 738 2368 1941 347 513 4989 565 4918 624 1737 7401 4292 1464 1812 671 1221 12310 17921 417 12428 376 517 15471 886 662 14007 6821 8712 8945 7565 4967 5206 1251 6378 5084 5183 7710 benzoic acid 5367 2118 2276 4845 3127 6683 7001 2346 2632 3724 2711 5664 4299 6045 1931 5325 2998 4988 7618 2699 3011 3541 3013 3394 4767 3647 8128 3768 3475 4024 270 2650 3523 3986 3159 2847 2678 16773 6609 3672 2351 3951 3660 5961 4403 4477 3217 4789 4571 4331 3926 5055 4999 17421 5666 5237 6815 4680 behenic acid 15001 5085 8370 7173 4209 9286 9005 9773 3528 7034 6843 7245 4966 9177 3961 4560 6654 5095 7051 10195 8990 6019 4837 5506 12323 6661 18943 7501 11105 5017 8107 5512 9071 5720 4164 9751 14968 9329 13351 11423 3659 10041 10503 3808 4873 6073 14628 8445 7531 7190 6714 7712 7212 1956 7804 7292 6708 6710 asparagine dehydrated 608 1514 356 1867 1961 494 798 2316 50894 856 877 1161 850 1935 407 1161 2680 825 775 1618 224 557 7227 1371 1253 1552 367 306 2387 1358 1145 615 436 611 1385 1066 536 1236 553 653 218 565 2178 699 571 2425 147 849 1402 1042 2069 1183 1174 404 946 1028 1720 1590 asparagine 1344 1646 3000 4227 2198 1526 1401 2492 51768 1398 1291 5752 1727 2210 1035 1948 2800 2095 1692 1867 2308 2137 9010 1861 1709 1750 1953 656 2793 1737 1798 824 923 871 1859 1659 679 1874 1092 843 2070 1320 2497 798 1278 2494 485 1527 2185 1676 2767 2005 1957 1197 1726 1902 2434 2303 arachidonic acid 20676 14249 4162 8702 11974 3791 2845 8752 1284 8815 7694 191 6801 15043 1237 8387 8206 5374 4496 21514 2327 6760 6689 960 11382 2472 7964 11297 3800 5475 11299 7852 10914 11042 1424 5022 13287 2960 9278 10485 2498 4668 8071 3576 3591 7396 2132 15672 15378 15170 13582 14499 15044 3181 16026 15440 16248 14692 arachidic acid 20778 13905 11973 12078 13440 15257 14710 14326 8136 15484 13822 2504 8209 14224 6908 9413 9753 7974 17143 16311 14650 7849 6735 7479 14752 15191 22828 12998 16329 8478 7967 11268 15100 9864 9873 18219 18645 16359 16680 6703 6106 18850 17517 6840 8723 13119 21553 13108 13190 12179 11936 12656 12640 5808 13889 10866 13613 12959 aminomalonate 1416 4379 1342 1220 2502 345 2397 1504 2222 1565 1603 1024 1789 6226 11865 5425 1681 5297 2275 6139 4717 1769 6237 6383 2906 793 2579 8230 2449 2693 9606 14468 1522 3384 7197 2789 2037 4121 1431 3037 4409 2185 2127 765 4868 4339 1678 3278 2966 3637 3238 5152 4883 20295 4319 4527 6810 4962 alpha-ketoglutarate 894 37 50 345 62 252 218 90 206 197 82 697 349 56 788 406 93 1408 391 78 72 496 2550 137 345 68 269 49 102 273 71 333 359 118 110 293 69 730 294 107 83 280 78 390 169 93 100 976 874 1131 530 787 916 3476 1018 1100 819 869 allantoic acid 263 1388 437 99 6113 323 291 5156 2257 171 5727 201 278 1131 1725 246 7636 3965 548 7420 919 2024 1386 887 232 7054 396 10994 538 1507 989 349 4193 11208 4481 3100 336 375 366 3401 781 267 8497 472 1247 2624 352 10704 10145 10076 6494 9483 7739 10340 8834 6369 8842 8218 alanine-alanine 16577 51834 6615 33414 43526 7441 11466 26206 8106 9680 18066 8441 14132 27430 2603 13539 44302 4177 11065 49742 17941 15846 17150 17705 24419 13965 16589 48943 11185 10552 49410 17325 15781 37270 16433 14980 55905 9464 20713 17921 6722 3740 46052 11334 18747 29823 8519 21248 19875 19883 24367 21580 22108 3144 22981 25661 18457 19910 alanine 568643 690254 866247 548323 969438 1274314 476169 480595 814010 336334 454665 505839 412016 796365 1374187 472318 986282 1223421 642866 951388 621617 670518 999697 1319446 347689 349922 408075 967450 1170283 271274 1137822 816960 619734 846832 1431371 388596 764981 728121 537437 463867 1183797 551825 844197 1602963 469396 570569 1309117 810934 715334 717896 723247 726401 727599 331224 735859 657416 705522 890199 adipic acid 930 285 798 1401 271 1062 1200 267 671 742 197 986 917 592 1101 1128 364 468 1509 161 730 933 329 704 1109 406 1791 309 680 769 398 562 1064 455 659 1063 528 290 1940 510 973 1320 334 1056 1051 453 1169 1045 1197 1032 1030 870 1130 1097 1267 1138 1552 434 adenosine 513 555 45 637 145 193 760 2524 29 1331 194 127 3008 563 148 597 139 65 1931 2542 87 745 62 21 940 135 1355 3429 48 1701 222 97 418 156 25 518 111 264 1060 6925 147 941 2578 62 541 103 92 1450 1603 1325 1168 1324 1344 78 1451 1371 1260 1125 adenine 18806 6822 1171 63197 3876 5930 62812 4694 11425 32949 5993 1650 36910 18577 7967 19330 4115 14329 47875 12274 24704 41714 1243 1993 16861 2652 33926 8372 7095 14929 2936 1135 8911 3442 1019 10567 3575 5780 34243 3950 28496 32759 2776 7578 15896 3420 7012 13293 14567 12782 12116 13273 12941 116 13415 10476 14033 12238 acetophenone NIST 3008 1521 1152 2629 1340 4949 2062 1508 1383 1836 1765 3802 2326 3229 9584 1480 1394 2102 4005 1492 1342 2230 1077 2334 4434 1307 3071 2716 1791 4834 2170 7601 2172 3089 1292 2849 1814 1813 4161 1839 2881 3361 1285 35453 4531 1816 2307 1710 2043 1677 2091 3564 3436 1348 2870 2443 3405 2036 6-hydroxynicotinic acid 3323 306 1025 482 220 876 801 199 749 797 228 25211 413 219 1152 257 197 3708 1222 378 975 1260 191 825 271 271 2132 268 2003 253 75 662 1908 419 929 403 462 1503 2776 139 2686 545 138 2704 499 230 1900 1339 1395 1401 1318 1312 1354 163 1439 1383 1475 1278 6-deoxyglucose 31307 17625 47381 71870 11495 207736 28852 11850 279950 22942 12800 46799 33998 22030 55357 20666 15455 287879 47415 15843 448832 60282 16819 334138 27005 10310 131648 13996 114139 13544 6808 51553 34381 15786 333306 1077 20604 255803 40238 11092 380096 153534 12410 79113 48627 11246 246956 48057 49224 47367 44542 47051 45874 2207 51709 44153 46921 35890 5-aminovaleric acid 389669 33329 163761 190366 2248 123413 103714 175697 102661 165089 1943 292 393610 1351766 327968 222018 94953 156387 575549 410623 58499 255141 478864 90725 31526 1104 197622 550342 163398 24972 166039 274965 454532 84554 86164 189319 112193 133353 272361 249567 57267 52189 128964 316618 349940 341857 199841 361342 379936 375935 364574 370634 381947 837 382874 383808 399504 346191 5,6-dihydrouracil major 635 495 479 95 198 111 448 189 501 591 155 143 124 166 60 173 445 45 803 421 270 355 137 857 178 165 864 290 825 557 106 234 161 191 644 618 513 115 2138 197 281 1952 177 139 224 404 1612 486 441 534 529 335 311 204 272 348 851 426 4-methyl-5-thiazoleethanol 7004 8187 6779 11131 7641 5291 6952 4673 7434 4584 5097 8147 5436 3059 1230 4054 9192 6061 4707 6668 5072 9201 7325 4838 3685 3783 4847 6917 5251 3753 5593 931 5818 4018 4529 7681 7777 4148 6158 2023 8505 6465 7535 3208 3255 4130 8124 2439 7928 2727 9012 7177 7482 2586 8964 3653 913 10053 4-hydroxyphenylacetic acid 10957 777 80327 33673 591 62809 18173 609 47620 28474 550 837 24065 139343 7198 22576 3987 10270 25804 1463 70795 73736 10913 47322 24431 378 23131 5072 128116 13945 611 10981 17580 6935 49930 12980 7157 75856 34200 574 17506 29247 473 21035 27211 2915 133645 51850 54831 54234 49457 51334 52123 191 51993 52039 56164 48241 4-hydroxyhippuric acid NIST 259 137 90 426 95 145 181 86 348 162 66 318 106 78 208 141 158 325 252 159 132 179 143 216 270 138 350 154 134 253 95 180 115 196 210 123 181 468 211 159 73 509 155 73 61 103 183 373 323 308 264 323 285 150 311 370 270 299 4-hydroxybutyric acid 2488 1753 1238 1912 1009 1125 3850 1721 650 5054 1015 315 2341 6023 923 1230 1666 1382 3286 2645 8335 6421 2000 884 13407 1906 4301 3260 1523 2678 1176 1150 2408 2519 1501 1346 2262 1347 2995 816 4304 2989 3965 1272 1497 1984 1407 2300 2605 2264 2046 2161 2218 1022 1609 2440 2596 2236 4-hydroxybenzoate 27743 1411 20316 15135 868 17254 3972 1062 16292 13830 949 420 12478 1629 7764 5604 1182 8232 10605 1938 16643 17030 1254 13048 9225 619 12022 1940 29967 4231 689 17134 6975 1135 14378 11024 1148 49060 5015 665 14302 6100 798 23719 9240 1007 21942 13339 14587 13833 11175 12659 13355 285 14574 13765 15156 12840 4-aminobutyric acid 8623 168425 80971 1947 190000 59152 2056 76780 39344 1189 86549 437 1645 313951 7965 12898 158012 3966 3110 155025 20753 1923 56870 6466 11658 77630 11156 207976 60314 7061 393600 49542 2487 137307 7511 2035 158591 60568 1906 72970 4134 1665 88046 14144 1818 83172 89927 37052 38439 36927 36611 34382 32340 542 36953 35936 37310 33556 3-phenyllactic acid 9890 9014 19249 781 7606 5198 5225 7089 4985 6845 21692 331 2885 16937 1535 4114 7312 1217 7650 12205 4010 438 7675 9165 1772 13421 7848 20194 16813 4746 7617 10287 31484 9204 11444 32942 10098 9052 3844 10654 4351 5853 11018 7875 6380 10754 19572 12431 11995 11929 12288 12752 12376 122 13779 12998 13698 4542 3-hydroxypropionic acid 5050 5702 11159 1831 4574 3297 6797 4207 2338 8032 1159 638 3848 13013 569 5898 7183 1234 11727 7066 2025 1830 3368 2224 2395 1222 2071 7476 2513 12882 9305 2864 13953 6764 2309 8746 9594 4404 1943 5616 2408 3092 5022 2728 4201 2984 9001 5837 6144 5644 4901 6564 6607 5783 7566 7617 7986 6586 3-hydroxyphenylacetic acid 7758 39 77 606 36 1704 12188 67 217 1454 32 150 4265 26 758 582 94 789 5299 43 189 11401 239 359 77 50 8403 64 124 55 102 726 1412 63 319 1018 143 275 8443 47 3578 4116 71 3099 2583 89 159 1465 1661 1537 1277 669 1411 226 1491 1561 1685 1364 3-hydroxypalmitic acid 3476 838 669 3340 379 1370 1415 516 455 1416 702 1037 1236 751 1237 598 463 688 2842 1048 592 3227 371 953 1069 1163 3226 809 4752 288 377 793 2525 681 639 373 782 3198 5907 687 962 3592 673 734 1391 568 3976 3819 3165 2301 2105 2524 2199 69 1796 2223 897 1763 3-hydroxybutyric acid 9836 10229 10244 5492 12157 5841 23808 7131 2346 21792 6102 4890 2670 20608 1440 2783 11004 5447 19367 11132 22821 742 14523 6659 4466 10013 60165 12602 8075 3795 17601 11624 2838 20974 6807 1705 9907 8921 23336 4403 25381 20105 2806 3158 8919 12790 12265 5732 7109 4893 6267 7864 7697 188994 9128 8461 8814 7052 3-hydroxy-3-methylglutaric acid 484 46 1166 176 39 490 315 33 1550 102 62 8358 206 65 273 66 86 823 158 35 67 134 74 1313 199 67 165 33 493 255 16 257 292 52 1266 368 69 1197 374 43 232 186 29 347 79 36 843 241 494 214 328 318 309 386 335 383 395 457 3-aminoisobutyric acid 2882 139 284 4072 8168 6735 2076 3414 757 832 2683 387 560 6462 4641 2223 10934 4218 1314 7748 4193 5116 3648 8234 631 2297 1459 6406 916 488 9842 2628 6064 732 10373 3092 9728 1792 1311 5018 5651 3424 84 5679 895 2721 1382 2409 2131 1839 2056 1884 2159 404 1611 2164 1895 2564 3,6-anhydro-D-galactose 1562 11285 2456 2642 3998 2970 3137 4709 1215 7046 4021 1987 6785 3667 973 7545 2544 1253 4011 6887 6495 2513 1712 3374 8320 3069 780 4535 2048 18401 2971 12216 2970 3069 4681 3383 5730 2550 2696 2065 3734 2523 3393 1315 7068 6165 2211 3715 3657 3754 3594 3573 3963 1533 4648 3732 5021 3808 3,4-dihydroxyphenylacetic acid 955 1130 1436 674 748 271 317 356 209 431 520 199 610 552 336 396 993 184 942 727 238 1045 862 63 230 233 1577 636 643 221 126 144 503 1062 66 238 1522 97 1201 415 98 755 263 100 446 734 501 1028 1004 1122 991 1109 985 63 70 1068 574 993 3,4-dihydroxyhydrocinnamic acid NIST 11158 7727 40617 22573 3963 1849 36625 6843 27090 36089 16818 1485 14987 7659 61532 16708 6373 32658 24043 6855 2448 9793 11600 26438 18624 4398 23414 15231 6886 21277 6086 35614 18043 11902 26672 10557 7738 29028 23174 3079 22765 79529 3709 29073 14600 14086 37959 40765 41581 40197 37935 39780 39412 8754 42949 37626 16173 38166 3,4-dihydroxycinnamic acid 4244 2547 6545 1269 1734 1548 4467 2538 1606 6634 18549 760 5824 3584 161 10007 1178 281 5441 2107 4120 2795 1842 414 11380 5494 1990 5276 2308 15477 1481 422 9819 5558 1329 25507 2325 1108 1540 1907 1387 3523 4071 731 7565 16989 1761 5386 5498 5189 4906 4922 5135 887 5076 5019 5589 4583 3,4-dihydroxybenzoic acid 12984 3328 18782 8537 2725 12420 4290 2036 7877 3788 2591 518 2054 1978 4762 1918 2192 17774 2322 2643 14140 13140 2387 8674 3060 2683 7279 4578 26569 4336 2180 4707 3015 1749 2783 4610 1694 6790 2506 1872 7881 5490 2978 14370 3991 1533 26592 6659 7327 7135 6372 6866 6982 34 7311 6640 7535 6578 3-(4-hydroxyphenyl)propionic acid 80403 5285 35098 41726 4987 15847 79347 3239 50373 85256 8469 13332 63857 8038 14394 28474 3523 4747 141022 4213 12923 48345 4855 13327 20001 415 108063 16156 79425 4122 9211 48167 53579 16751 16487 19263 3636 32683 90967 651 47535 41785 350 22590 77749 5873 68675 28543 30789 29617 28277 28632 6598 411 30481 28218 28866 27753 3-(3-hydroxyphenyl)propionic acid 212470 1348 809 69214 951 93327 101376 807 76717 55442 769 140 35677 345 21856 18783 1280 44403 171259 825 27581 86750 188 775 1218 527 240661 1247 91296 865 407 39790 75477 770 666 22793 1431 134885 206953 634 84899 59218 88 77346 78446 213 167768 43867 46531 44828 41481 43969 44468 226 46487 41669 45633 38877 2-monopalmitin 2825 6669 5305 9074 6729 10909 2770 6391 799 7320 6351 10933 8350 6609 1269 8499 6327 1281 13605 6149 5130 3007 4817 3969 9382 6366 4154 5643 2311 7443 4277 1963 4685 7862 3487 11117 8246 4215 2997 6014 708 8755 5162 1013 8457 3719 2404 9759 11787 11040 10850 11113 12729 13415 10264 9404 11210 2335 2-monoolein 9323 8196 2147 7731 5757 5945 11792 9352 1736 6860 9218 1390 12491 11641 293 14695 6285 5718 10240 1166 3569 5960 5620 6314 16867 9054 14145 3535 2111 25071 5629 1458 5317 5884 7082 7497 5049 558 6942 6117 884 9875 6570 286 12463 11740 1669 26356 27836 27695 24856 27892 24190 429 2498 9048 24322 23527 2-methylglyceric acid NIST 1245 1117 1341 1569 625 353 14151 703 796 5899 1426 2291 1137 1088 755 6996 874 885 586 911 1336 611 1079 922 19457 692 884 1376 527 21718 2202 404 2578 1510 1127 2233 692 524 8405 790 457 14196 611 702 444 1914 816 2980 3055 3038 2648 2799 2801 25 598 1068 3484 3070 2-ketoisocaproic acid 4559 1682 1418 2377 2290 3197 2615 1223 1163 2041 1395 2226 2312 3239 1424 3034 2838 5986 3819 2169 1066 2594 8472 1821 2383 1968 2701 2364 2257 1518 3372 1443 3013 2200 2006 1731 2941 2032 2413 2185 1685 2156 1485 3577 2054 1909 2042 3209 3549 2003 2469 3171 2916 19135 3601 2629 3827 3209 2-hydroxyvaleric acid 1119 249 706 761 12480 10007 3171 348 655 839 4101 343 574 863 20330 426 15644 1909 939 11639 636 7708 11367 10590 514 3359 1756 9310 929 448 402 963 8546 232 612 360 15221 2732 1028 6810 764 921 126 4494 771 268 912 8143 810 8764 8607 908 1031 3075 1224 1066 1047 1014 2-hydroxyhexanoic acid 12072 76733 18667 777 71337 4255 11442 51917 7995 23496 97739 1893 4138 308037 3465 9520 83548 2095 18346 85891 6257 956 120836 20958 3486 106176 7891 119224 27188 9083 100355 19667 57120 94288 22897 39497 59702 6988 4735 43453 6119 5663 98980 10956 16558 59184 17731 29536 31495 27934 27244 31841 29743 602 32473 30524 32910 29313 2-hydroxyglutaric acid 3174 4173 9638 1422 4044 572 719 2552 2525 1458 16960 2260 1519 5377 1202 2401 4349 1679 674 4620 2636 1048 5387 4231 18883 20637 1973 7166 883 8217 12088 1541 1308 6177 3671 4498 2567 2035 1476 5952 1698 1958 5284 1782 697 7194 1991 2954 3708 3700 3413 3419 3261 1683 4103 3731 4058 3299 2-hydroxybutanoic acid 10289 41081 4112 19195 26636 3579 10350 49953 2034 12745 32700 623 7474 37773 1631 14678 36596 1625 41567 39586 1266 626 31737 13862 1499 18670 3426 76553 5532 19330 44183 10899 161892 58406 13209 61119 49316 3082 3401 51662 1170 3549 35728 8504 21881 36380 5733 23235 21662 20193 19117 23918 21074 29535 27327 26776 27529 23944 2-deoxytetronic acid 727 513 1835 1300 379 1326 1104 516 1874 1159 416 1243 967 710 461 710 599 562 1289 735 1629 1091 779 1467 911 391 1257 419 1292 1318 397 979 1337 552 1607 1727 517 2043 910 409 2130 1495 679 620 777 629 1655 1495 1316 1223 1141 1346 1270 530 1426 1323 911 1239 2'-deoxyguanosine 3728 1863 61 6207 1189 85 4199 1114 1095 4036 1361 1086 2379 983 321 4065 635 626 2341 1322 141 4419 2599 108 8324 1971 10234 1219 77 3331 368 231 3540 1526 71 2385 111 1015 1377 1193 495 4042 2112 412 2444 1045 112 2740 2576 2527 2256 2465 1917 119 2427 2621 2331 2403 2-deoxyerythritol 4692 1007 1712 2379 482 1515 7193 930 2019 4521 369 1515 1022 1095 17870 1298 911 65083 3756 1745 1988 1101 1032 2218 863 710 9671 1262 2694 833 398 2409 5370 975 2482 3287 1328 1913 5773 1271 756 7343 876 1787 2722 868 7327 2688 2518 2597 2227 2543 2428 896 2033 2637 2684 2693 2,8-dihydroxyquinoline 1601 3229 4115 1335 4725 5755 737 2138 9843 1178 1773 1429 1444 7785 170 835 4358 645 2124 2188 4634 995 4238 953 1939 1679 1866 1030 6205 2638 439 1889 693 2906 824 1821 9362 5333 566 570 4535 722 927 503 780 3031 1598 2023 2173 2235 2037 1952 1984 229 2243 1685 2242 1944 2,5-dihydroxypyrazine NIST 191 653 162 403 388 97 434 416 289 334 394 666 323 389 430 480 532 210 384 672 200 260 576 191 567 444 199 722 84 635 439 444 235 461 132 467 290 188 534 644 148 336 560 535 187 538 179 702 535 603 554 640 624 470 648 563 613 651 2,4-diaminobutyric acid 3102 329 2940 916 197 2142 1008 140 3288 881 138 765 1039 383 6285 568 350 1652 2697 345 2780 1388 590 3080 635 170 3865 320 2069 184 188 6398 2915 258 3458 1198 109 3017 3056 179 3068 869 148 8818 2508 223 3121 2012 2618 2309 2226 3120 2342 1260 3530 2667 2978 2555 2,3-dihydroxybutanoic acid NIST 261 51 252 176 98 212 347 18 219 192 25 66 148 75 63 135 114 343 198 117 128 67 268 376 226 141 240 149 166 172 93 102 119 157 356 193 99 148 190 72 97 148 72 206 158 94 193 230 263 231 220 228 287 182 301 245 285 240 1-monostearin 2810 1272 1191 1404 1636 869 3020 9137 419 1801 1181 994 830 2669 154 6154 1619 436 1074 400 677 874 4051 606 4269 14917 1797 1265 1237 7592 1576 955 1523 10889 180 2890 2251 107 1754 2045 1562 885 1395 641 627 14197 1236 2688 2774 1888 481 1728 2684 204 2775 2755 2267 2232 1-monopalmitin 6018 5081 2695 1635 2500 5310 8620 2924 1068 16290 3352 8772 6478 4491 416 7542 3337 1521 5583 6530 3923 3811 3733 636 10198 2560 3065 4766 4531 6859 3393 963 3957 3105 393 6234 2693 1793 6788 3193 1770 4334 3164 2951 1220 4525 6077 14553 13352 7946 11572 15169 14401 680 10942 15340 14257 14930 1-monoolein 19963 5071 6782 9796 57391 27294 12622 88807 4039 22233 123668 1554534 10235 25497 845 53831 7910 12186 14657 39461 7669 12089 45472 6682 6822 193329 23166 10007 20228 85149 6393 4457 4286 101734 812 11562 9009 762 8186 4964 2905 11227 5869 2841 8724 169932 19967 87793 87048 71048 88148 60040 93760 13449 24459 60809 19041 73273 1-methyladenosine 133 495 316 876 2057 186 1066 968 69 2479 1062 796 525 2352 69 618 1106 140 914 809 147 514 845 278 1524 1220 849 894 54 1212 257 110 593 865 273 586 628 83 184 463 212 802 237 27 870 556 31 284 229 315 163 315 257 81 277 200 270 256 1-kestose 259 53369 10 537 34139 100 402 69266 75 1553 122258 188 685 69347 22 1918 203089 49 1465 66 50 32 218 94 4946 178112 488 79887 907 1153 17927 32 117 75388 7 138 204071 37 488 41965 24 462 154633 8 259 99386 98 18213 15085 15862 17535 15675 16102 122 15641 14607 16409 15477 1-hexadecanol 547 199 260 426 197 613 568 220 372 468 188 190 208 485 691 309 232 308 907 174 563 313 204 1073 452 248 959 183 1291 413 310 1161 465 266 1325 519 340 1326 1308 268 829 518 243 474 583 479 1399 1757 1770 1790 1574 1753 1419 608 1994 1852 2266 1740 1,5-anhydroglucitol 5252 17947 808 4078 14037 142984 4665 3774 1995 8036 13785 7994 4974 20873 2336 8028 17420 1887 4767 20897 2533 3624 21853 2808 22297 1911 4365 17492 2221 8316 7286 2404 3649 19796 2514 17554 24373 2602 7252 10525 2599 4323 14153 1742 2286 15304 3357 7220 5536 12482 11295 11180 10671 15155 11421 11524 11933 6812 1,2-anhydro-myo-inositol NIST 9757 8058 9935 22223 19752 18806 31042 17072 9671 24876 18257 2315 16834 19413 3047 14803 14273 6204 31434 10477 8642 13527 13771 6244 17191 21317 22834 14495 9992 21151 10662 4488 14258 21353 5237 16388 16404 8974 18540 14347 7434 22962 12513 2397 19699 18487 9563 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 97:6.0 101:667.0 102:1905.0 103:13800.0 104:1125.0 105:419.0 106:2.0 107:48.0 108:15.0 109:19.0 111:17.0 115:299.0 116:152.0 117:3134.0 118:129.0 119:150.0 124:13.0 126:7.0 129:1533.0 130:1170.0 131:2059.0 132:266.0 133:2726.0 134:507.0 139:7.0 141:287.0 142:32.0 143:1791.0 144:294.0 145:198.0 147:14316.0 148:1620.0 149:1099.0 150:198.0 151:73.0 152:197.0 153:123.0 154:61.0 155:170.0 156:5.0 157:558.0 158:39.0 159:33.0 161:21.0 163:80.0 165:112.0 167:25.0 169:120.0 171:117.0 173:71.0 174:23.0 175:301.0 177:67.0 178:21.0 179:88.0 184:30.0 185:136.0 189:2497.0 190:512.0 191:882.0 192:150.0 193:126.0 197:501.0 204:1444.0 205:1599.0 206:264.0 207:781.0 208:53.0 211:5.0 212:142.0 213:10.0 214:61.0 215:114.0 216:1.0 217:5302.0 218:940.0 219:582.0 220:112.0 221:836.0 222:171.0 223:117.0 227:4.0 231:80.0 236:15.0 237:1.0 241:2.0 257:348.0 258:33.0 259:51.0 265:64.0 267:5.0 277:678.0 278:210.0 279:48.0 280:8.0 289:10.0 291:193.0 292:6234.0 293:1816.0 294:850.0 295:136.0 299:3.0 303:47.0 305:841.0 306:177.0 307:991.0 308:269.0 309:25.0 319:110.0 320:21.0 321:54.0 331:321.0 332:98.0 333:865.0 334:248.0 335:66.0 341:39.0 345:27.0 346:12.0 347:100.0 348:38.0 349:23.0 355:10.0 357:3.0 373:1.0 376:2.0 390:5.0 393:27.0 394:1.0 404:5.0 411:16.0 421:144.0 422:25.0 423:4.0 445:1.0 477:4.0 481:8.0 xylitol 567437 217 C00379 6912 HEBKCHPVOIAQTA-NGQZWQHPSA-N 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0 xanthine 701688 353 C00385 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N 85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 261:54.0 262:56.0 263:1232.0 264:341.0 265:5889.0 266:1421.0 267:607.0 268:486.0 269:755.0 270:251.0 271:181.0 272:93.0 273:51.0 274:67.0 275:14.0 276:24.0 277:437.0 278:4264.0 279:13335.0 280:4864.0 281:3735.0 282:997.0 283:538.0 284:211.0 285:94.0 286:59.0 287:83.0 288:27.0 289:9.0 290:7.0 291:44.0 292:36.0 293:652.0 294:16947.0 295:7531.0 296:3125.0 297:797.0 298:263.0 299:77.0 300:79.0 302:54.0 304:6.0 308:30.0 309:152.0 310:369.0 311:818.0 312:371.0 313:142.0 314:55.0 316:18.0 317:35.0 319:21.0 320:37.0 321:12.0 322:49.0 323:114.0 324:148.0 325:192.0 326:1336.0 327:810.0 328:304.0 329:95.0 330:58.0 332:23.0 334:35.0 335:26.0 336:37.0 337:1290.0 338:593.0 339:377.0 340:221.0 341:145.0 342:29.0 343:35.0 347:26.0 348:24.0 349:19.0 350:13.0 351:242.0 352:1176.0 353:49940.0 354:17591.0 355:8417.0 356:1768.0 357:564.0 358:92.0 359:65.0 360:46.0 361:93.0 362:121.0 363:132.0 364:132.0 366:36.0 367:1739.0 368:18993.0 369:6547.0 370:3076.0 371:677.0 372:202.0 373:42.0 374:31.0 377:12.0 378:2.0 385:7.0 388:43.0 390:48.0 391:36.0 393:14.0 398:1.0 403:4.0 404:9.0 406:32.0 409:21.0 422:6.0 424:5.0 425:35.0 437:29.0 438:5.0 439:16.0 455:12.0 457:3.0 459:12.0 471:6.0 476:11.0 487:21.0 493:16.0 496:21.0 500:29.0 vanillic acid 597845 297 C06672 8468 WKOLLVMJNQIZCI-UHFFFAOYSA-N 85:131.0 89:849.0 90:76.0 91:619.0 92:175.0 93:132.0 95:115.0 98:479.0 99:51.0 102:88.0 103:1501.0 104:166.0 105:538.0 106:42.0 107:324.0 109:223.0 110:100.0 111:1.0 112:7.0 113:5.0 117:953.0 119:173.0 120:75.0 121:296.0 122:117.0 123:121.0 125:7.0 126:1381.0 127:5.0 129:256.0 131:24.0 133:502.0 135:374.0 137:601.0 138:84.0 139:31.0 141:299.0 143:39.0 147:1397.0 148:616.0 149:333.0 150:109.0 151:178.0 153:51.0 157:393.0 159:55.0 161:23.0 163:118.0 164:99.0 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93:31.0 94:113.0 98:417.0 99:325.0 100:732.0 101:893.0 102:221.0 103:507.0 104:90.0 105:127.0 108:76.0 113:184.0 115:459.0 116:227.0 117:406.0 118:167.0 119:229.0 121:37.0 122:66.0 124:225.0 129:565.0 131:516.0 132:187.0 133:938.0 135:153.0 137:32.0 138:53.0 140:11400.0 141:1426.0 142:1450.0 143:252.0 144:87.0 145:79.0 147:2770.0 148:205.0 149:527.0 150:112.0 152:56.0 158:335.0 159:132.0 160:47.0 161:59.0 167:37.0 168:89.0 170:174.0 171:68.0 172:129.0 173:41.0 174:94.0 175:71.0 178:97.0 181:14.0 183:52.0 184:68.0 185:36.0 187:73.0 188:191.0 189:7.0 191:52.0 194:23.0 196:28.0 206:36.0 211:42.0 212:24.0 214:244.0 215:107.0 216:109.0 228:105.0 229:65.0 230:8425.0 231:1487.0 232:456.0 235:14.0 237:23.0 239:17.0 244:28.0 250:36.0 255:28.0 279:45.0 285:37.0 288:28.0 289:23.0 290:24.0 298:33.0 299:49.0 304:201.0 305:68.0 306:55.0 312:16.0 313:15.0 314:14.0 315:31.0 317:15.0 322:20.0 326:22.0 327:9.0 328:39.0 329:16.0 330:31.0 332:89.0 333:53.0 334:57.0 335:16.0 340:19.0 343:40.0 348:6.0 352:14.0 355:10.0 356:34.0 359:18.0 361:17.0 362:19.0 363:48.0 374:23.0 379:23.0 383:18.0 385:14.0 387:17.0 389:14.0 394:18.0 398:19.0 402:31.0 403:14.0 404:60.0 405:108.0 407:40.0 415:17.0 417:21.0 420:34.0 421:19.0 422:22.0 423:21.0 425:16.0 427:16.0 428:17.0 429:24.0 430:17.0 431:23.0 434:36.0 435:19.0 437:18.0 438:31.0 440:20.0 444:24.0 446:13.0 448:12.0 450:19.0 457:17.0 470:17.0 471:33.0 474:13.0 475:16.0 476:13.0 478:18.0 480:16.0 486:12.0 495:33.0 498:15.0 500:6.0 tocopherol alpha- 1067809 237 C00376 638015 NCYCYZXNIZJOKI-OVSJKPMPSA-N 85:207.0 87:84.0 88:72.0 91:780.0 92:83.0 93:140.0 94:40.0 95:435.0 97:218.0 99:100.0 103:358.0 105:440.0 106:76.0 107:223.0 108:54.0 109:243.0 110:64.0 111:199.0 112:52.0 113:56.0 115:104.0 116:123.0 117:293.0 119:705.0 120:82.0 121:197.0 129:158.0 131:400.0 134:108.0 135:351.0 136:189.0 141:89.0 145:154.0 147:430.0 149:213.0 159:143.0 161:190.0 162:65.0 163:233.0 164:77.0 174:64.0 175:152.0 177:175.0 178:150.0 179:135.0 187:130.0 188:82.0 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10442 YPFDHNVEDLHUCE-UHFFFAOYSA-N 85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0 proline 364716 142 C00148 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N 85:2056.0 86:1998.0 87:940.0 88:328.0 89:338.0 90:51.0 92:149.0 94:210.0 95:311.0 96:577.0 97:573.0 98:1498.0 99:2820.0 100:4125.0 101:1740.0 102:731.0 103:1654.0 104:106.0 105:427.0 106:176.0 107:465.0 108:67.0 109:52.0 110:311.0 111:232.0 112:301.0 113:996.0 114:329.0 115:1985.0 116:429.0 117:1213.0 118:146.0 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122:30.0 126:693.0 127:556.0 128:915.0 129:179.0 130:428.0 131:73.0 133:135.0 134:199.0 135:185.0 136:25.0 137:5.0 138:1.0 140:253.0 141:40.0 142:11.0 143:136.0 145:29.0 146:25.0 147:758.0 148:20.0 150:51.0 151:21.0 152:587.0 153:6.0 154:1697.0 155:182.0 156:13568.0 157:1607.0 158:496.0 159:31.0 160:8.0 161:11.0 162:17.0 163:22.0 166:16.0 167:127.0 168:38.0 170:5317.0 171:3804.0 172:641.0 173:167.0 176:1.0 177:22.0 179:6.0 182:6.0 184:368.0 185:3.0 186:7.0 190:5.0 191:16.0 192:8.0 199:69.0 203:11.0 205:34.0 206:6.0 210:1.0 212:11.0 217:23.0 218:63.0 219:11.0 220:10.0 231:7.0 234:13.0 235:36.0 241:30.0 248:6.0 249:6.0 252:1.0 253:1.0 257:2.0 273:15.0 275:12.0 278:9.0 283:2.0 288:10.0 290:40.0 293:8.0 294:1.0 300:1.0 304:10.0 317:24.0 319:3.0 323:10.0 328:12.0 338:20.0 342:5.0 347:14.0 366:2.0 367:3.0 368:8.0 378:18.0 380:21.0 383:3.0 394:24.0 402:13.0 415:9.0 421:14.0 423:9.0 434:10.0 447:7.0 464:20.0 470:9.0 471:40.0 473:3.0 475:5.0 479:7.0 485:20.0 488:3.0 496:5.0 498:10.0 500:18.0 pipecolinic acid 404121 156 6931662 HXEACLLIILLPRG-RXMQYKEDSA-N 85:187.0 88:116.0 99:41.0 100:66.0 101:16.0 103:96.0 109:24.0 110:3.0 113:34.0 114:48.0 116:62.0 117:22.0 126:6.0 127:56.0 128:38.0 130:33.0 134:136.0 147:48.0 151:152.0 152:36.0 156:4170.0 157:475.0 158:163.0 168:30.0 171:57.0 181:23.0 184:125.0 186:10.0 193:50.0 216:8.0 227:24.0 230:88.0 231:22.0 299:135.0 300:78.0 304:20.0 318:8.0 363:26.0 391:1.0 400:3.0 407:6.0 410:5.0 435:5.0 467:3.0 487:21.0 499:1.0 500:1.0 pinitol 622466 260 C03844 164619 DSCFFEYYQKSRSV-FEPQRWDDSA-N 85:9395.0 86:1247.0 87:3795.0 88:1582.0 89:101591.0 90:8600.0 91:6349.0 92:451.0 93:526.0 94:227.0 95:1533.0 96:175.0 97:1364.0 98:1082.0 99:8159.0 100:1129.0 101:11924.0 102:3254.0 103:78294.0 104:7604.0 105:5939.0 106:408.0 107:576.0 108:301.0 109:3162.0 110:453.0 111:5748.0 112:942.0 113:3906.0 114:782.0 115:5105.0 116:17470.0 117:11099.0 118:1686.0 119:8789.0 120:980.0 121:694.0 122:26.0 123:511.0 124:135.0 125:1071.0 126:454.0 127:4572.0 128:1170.0 129:87537.0 130:9735.0 131:38797.0 132:5617.0 133:129920.0 134:16710.0 135:9102.0 136:754.0 137:526.0 138:109.0 139:962.0 140:301.0 141:1680.0 142:2349.0 143:23890.0 144:4151.0 145:7226.0 146:8952.0 147:230536.0 148:34787.0 149:22811.0 150:2500.0 151:1736.0 152:235.0 153:1575.0 154:559.0 155:3267.0 156:1784.0 157:9843.0 158:1369.0 159:64757.0 160:8439.0 161:6534.0 162:981.0 163:25547.0 164:4100.0 165:2318.0 166:430.0 167:453.0 168:204.0 169:2143.0 170:490.0 171:843.0 172:1922.0 173:2837.0 174:467.0 175:3970.0 176:558.0 177:17928.0 178:3079.0 179:1869.0 180:320.0 181:1348.0 182:408.0 183:979.0 184:133.0 185:3165.0 186:544.0 187:1067.0 188:287.0 189:8851.0 190:8045.0 191:79970.0 192:14144.0 193:6677.0 194:846.0 195:340.0 196:145.0 197:1057.0 198:232.0 199:489.0 200:155.0 201:1125.0 202:197.0 203:5077.0 204:26887.0 205:17549.0 206:4688.0 207:36882.0 208:6467.0 209:3213.0 210:448.0 211:363.0 212:111.0 213:889.0 214:233.0 215:2748.0 216:980.0 217:108708.0 218:22146.0 219:10422.0 220:2034.0 221:10727.0 222:2624.0 223:1505.0 224:277.0 225:169.0 226:76.0 227:489.0 228:334.0 229:836.0 230:4830.0 231:4664.0 232:1121.0 233:22289.0 234:4616.0 235:2668.0 236:379.0 237:510.0 238:92.0 239:941.0 240:177.0 241:344.0 242:307.0 243:5995.0 244:1469.0 245:4922.0 246:1840.0 247:32786.0 248:7184.0 249:3418.0 250:479.0 251:379.0 252:114.0 253:76.0 254:296.0 255:1836.0 256:432.0 257:941.0 258:151.0 259:1422.0 260:81723.0 261:20002.0 262:7817.0 263:1391.0 264:374.0 265:11689.0 266:3035.0 267:1667.0 268:277.0 269:329.0 270:345.0 271:1991.0 272:415.0 273:441.0 274:97.0 275:151.0 276:69.0 277:342.0 278:275.0 279:255.0 280:72.0 281:59.0 282:14.0 283:16.0 284:47.0 285:1856.0 286:517.0 287:628.0 288:154.0 289:138.0 290:82.0 291:3234.0 292:1178.0 293:2162.0 294:573.0 295:387.0 296:70.0 297:54.0 298:9.0 301:106.0 302:101.0 303:336.0 304:1033.0 305:27696.0 306:8655.0 307:4661.0 308:941.0 309:844.0 310:161.0 311:70.0 312:22.0 313:65.0 314:43.0 315:166.0 316:126.0 317:2104.0 318:40629.0 319:14413.0 320:6941.0 321:1662.0 322:461.0 323:117.0 324:37.0 325:25.0 326:13.0 327:201.0 328:174.0 329:341.0 330:175.0 331:872.0 332:440.0 333:318.0 334:358.0 335:2341.0 336:700.0 337:327.0 338:89.0 339:29.0 340:51.0 341:80.0 342:468.0 343:13857.0 344:5095.0 345:4184.0 346:1172.0 347:437.0 348:239.0 349:117.0 350:40.0 356:11.0 357:14.0 358:107.0 359:2547.0 360:988.0 361:921.0 362:218.0 363:111.0 366:37.0 367:2470.0 368:885.0 369:557.0 370:105.0 373:282.0 374:7800.0 375:4989.0 376:2076.0 377:600.0 378:193.0 379:78.0 380:19.0 382:23.0 385:6.0 389:8.0 390:7.0 391:52.0 392:87.0 393:352.0 394:162.0 395:89.0 400:8.0 403:3.0 404:54.0 405:44.0 406:104.0 407:31.0 412:4.0 416:8.0 417:754.0 418:369.0 419:586.0 420:247.0 421:85.0 422:18.0 431:250.0 432:4798.0 433:6249.0 434:3182.0 435:1368.0 436:340.0 437:147.0 438:21.0 448:322.0 449:5265.0 450:2659.0 451:1279.0 452:351.0 453:93.0 454:4.0 458:5.0 464:37.0 465:29.0 466:5.0 467:13.0 479:9.0 480:12.0 phytosphingosine 910976 204 C12144 122121 AERBNCYCJBRYDG-KSZLIROESA-N 87:397.0 88:730.0 89:874.0 91:987.0 93:161.0 95:1050.0 97:1193.0 99:275.0 100:3999.0 101:1245.0 102:1696.0 103:3879.0 105:282.0 111:438.0 112:150.0 113:235.0 114:896.0 115:1398.0 116:3696.0 117:1599.0 118:356.0 119:207.0 125:134.0 128:638.0 129:3267.0 130:924.0 131:861.0 132:1790.0 133:1790.0 134:209.0 141:40.0 143:599.0 145:207.0 147:6661.0 148:959.0 149:421.0 154:115.0 159:114.0 165:157.0 171:57.0 174:173.0 175:153.0 177:589.0 183:51.0 188:1986.0 189:667.0 190:272.0 192:214.0 202:152.0 203:1157.0 204:44348.0 205:7918.0 206:3298.0 207:933.0 208:243.0 214:67.0 220:108.0 242:121.0 243:57.0 251:102.0 276:32.0 278:412.0 279:127.0 281:183.0 292:33.0 296:43.0 298:17.0 299:955.0 300:169.0 302:44.0 303:51.0 310:49.0 311:51.0 314:32.0 322:48.0 331:40.0 332:63.0 337:73.0 367:39.0 387:51.0 411:48.0 412:669.0 413:281.0 414:137.0 425:53.0 448:52.0 450:50.0 457:15.0 465:31.0 469:54.0 472:101.0 492:62.0 p-hydroxylphenyllactic acid 654036 308 C03672 9378 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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 95:6.0 100:1115.0 101:583.0 102:369.0 103:258.0 104:89.0 107:294.0 108:42.0 110:29.0 111:25.0 112:39.0 114:153.0 115:82.0 116:2248.0 117:605.0 118:166.0 127:20.0 128:35.0 129:92.0 130:222.0 131:1052.0 132:2219.0 133:371.0 134:647.0 136:37.0 143:114.0 144:320.0 146:17.0 147:692.0 149:416.0 153:1.0 158:108.0 160:21.0 167:25.0 172:25.0 174:3344.0 175:330.0 176:118.0 182:14.0 185:66.0 186:50.0 188:145.0 199:8.0 213:1.0 216:290.0 217:82.0 218:342.0 219:120.0 220:3.0 221:15.0 222:8.0 223:52.0 231:2.0 245:9.0 271:60.0 274:7.0 291:52.0 292:48.0 293:17.0 298:4.0 314:4.0 331:5.0 341:1.0 348:8.0 349:19.0 350:2.0 354:8.0 358:6.0 366:3.0 393:10.0 394:2.0 396:32.0 412:12.0 413:8.0 428:19.0 431:18.0 433:87.0 435:14.0 451:10.0 479:1.0 483:22.0 norvaline 326715 144 C01826 65098 SNDPXSYFESPGGJ-BYPYZUCNSA-N 85:491.0 86:620.0 87:1347.0 88:555.0 89:270.0 90:21.0 91:629.0 92:203.0 94:223.0 95:100.0 96:202.0 97:198.0 98:556.0 99:281.0 100:3028.0 101:791.0 102:238.0 103:1321.0 104:271.0 105:585.0 106:336.0 111:561.0 112:234.0 114:1043.0 115:530.0 116:354.0 117:891.0 118:228.0 120:19.0 122:111.0 123:119.0 125:135.0 128:1045.0 129:421.0 130:833.0 131:1324.0 132:477.0 133:1391.0 135:525.0 139:158.0 140:84.0 141:125.0 142:327.0 143:187.0 144:45660.0 145:5754.0 146:2037.0 147:5230.0 148:1549.0 149:406.0 152:94.0 153:14.0 154:19.0 155:108.0 156:583.0 157:192.0 158:338.0 160:182.0 161:121.0 162:41.0 163:319.0 164:111.0 166:52.0 167:32.0 169:107.0 171:56.0 172:89.0 173:41.0 175:120.0 177:58.0 178:88.0 179:45.0 182:49.0 183:79.0 186:25.0 187:20.0 188:59.0 189:68.0 190:41.0 191:47.0 195:250.0 196:89.0 197:22.0 198:49.0 199:127.0 200:34.0 201:39.0 202:197.0 203:127.0 204:65.0 205:51.0 206:35.0 211:178.0 212:44.0 213:15.0 214:46.0 215:35.0 217:11.0 218:2434.0 219:697.0 220:282.0 224:53.0 225:219.0 228:47.0 230:26.0 232:20.0 236:19.0 239:30.0 243:71.0 244:98.0 245:48.0 246:397.0 247:111.0 249:23.0 250:23.0 251:29.0 252:44.0 254:120.0 255:33.0 257:63.0 261:25.0 262:35.0 263:42.0 265:29.0 266:39.0 267:32.0 268:39.0 270:27.0 271:23.0 275:35.0 276:26.0 277:12.0 278:63.0 280:17.0 284:33.0 287:14.0 288:24.0 289:19.0 291:21.0 292:24.0 294:21.0 299:28.0 300:29.0 301:33.0 302:25.0 303:25.0 304:17.0 306:44.0 307:30.0 310:18.0 316:35.0 317:19.0 321:39.0 322:39.0 323:27.0 332:12.0 334:27.0 335:79.0 337:107.0 338:36.0 339:51.0 340:44.0 344:35.0 350:41.0 351:59.0 352:29.0 353:18.0 354:28.0 355:17.0 359:29.0 361:25.0 364:28.0 381:24.0 395:35.0 396:17.0 402:16.0 411:26.0 412:32.0 413:28.0 415:30.0 416:33.0 417:23.0 418:37.0 419:29.0 423:36.0 427:26.0 428:22.0 429:25.0 433:21.0 435:20.0 436:23.0 437:22.0 441:37.0 442:34.0 443:21.0 444:29.0 445:34.0 446:22.0 448:16.0 449:25.0 451:38.0 452:37.0 459:19.0 461:40.0 468:18.0 469:30.0 476:20.0 480:33.0 496:20.0 497:16.0 499:27.0 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 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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 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259:77.0 260:19.0 261:49.0 262:19.0 263:25.0 264:23.0 265:53.0 269:302.0 270:80.0 271:28.0 274:1973.0 275:432.0 276:56.0 278:116.0 283:50.0 284:72.0 285:249.0 286:96.0 288:22.0 289:54.0 290:12.0 292:45.0 294:13.0 296:39.0 297:25.0 298:23.0 299:96.0 300:113.0 301:114.0 302:78.0 303:151.0 304:65.0 305:209.0 306:51.0 307:88.0 309:26.0 310:14.0 311:23.0 312:72.0 313:43.0 314:41.0 315:18.0 316:12.0 317:19.0 318:21.0 319:3357.0 320:887.0 321:437.0 322:81.0 323:22.0 327:146.0 330:24.0 332:42.0 333:1104.0 334:367.0 335:137.0 336:46.0 341:33.0 342:63.0 344:11.0 345:138.0 346:33.0 347:35.0 352:28.0 354:15.0 357:18.0 358:46.0 361:21.0 365:47.0 366:40.0 374:25.0 375:12.0 376:25.0 377:19.0 379:14.0 390:42.0 391:20.0 392:54.0 401:37.0 402:58.0 406:30.0 410:21.0 411:15.0 412:27.0 419:27.0 421:31.0 424:15.0 425:76.0 426:5.0 428:29.0 429:19.0 430:19.0 431:22.0 432:37.0 433:33.0 434:33.0 435:67.0 436:39.0 438:36.0 439:35.0 440:13.0 441:13.0 442:48.0 444:16.0 446:25.0 447:21.0 451:23.0 452:30.0 453:13.0 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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 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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 99:226.0 100:8033.0 101:1381.0 102:1524.0 103:1205.0 104:425.0 105:143.0 106:393.0 107:239.0 108:12.0 111:7.0 112:401.0 113:1004.0 114:819.0 115:408.0 116:220.0 117:634.0 118:164.0 119:364.0 120:371.0 121:525.0 122:101.0 124:97.0 125:53.0 126:1504.0 127:324.0 128:185.0 129:1067.0 130:2254.0 131:1739.0 132:1198.0 133:473.0 134:1095.0 136:216.0 137:36.0 138:164.0 139:115.0 140:52.0 141:332.0 142:663.0 143:177.0 144:252.0 145:67.0 146:1133.0 147:3651.0 148:452.0 149:144.0 151:21.0 152:282.0 153:7.0 154:17.0 156:636.0 157:14.0 158:1131.0 159:266.0 160:293.0 162:89.0 163:55.0 164:1039.0 169:232.0 171:42.0 172:541.0 174:27892.0 175:4933.0 176:2461.0 177:370.0 178:120.0 180:323.0 181:81.0 182:13.0 184:15.0 186:66.0 187:108.0 188:43.0 189:608.0 190:204.0 191:296.0 192:2758.0 193:173.0 194:54.0 197:17.0 199:12.0 200:143.0 201:11.0 202:101.0 204:1401.0 208:36.0 209:1.0 210:6.0 215:108.0 216:13.0 218:3671.0 219:260.0 220:83.0 221:92.0 225:63.0 229:122.0 230:39.0 231:21.0 237:113.0 238:14.0 241:3.0 246:2.0 253:1.0 257:82.0 258:14.0 265:38.0 266:150.0 267:46.0 268:18.0 271:6.0 273:44.0 281:2.0 291:93.0 294:17.0 295:1.0 327:269.0 328:112.0 333:24.0 334:72.0 350:4.0 364:2.0 431:35.0 474:10.0 480:47.0 5,6-dihydrouracil major 470116 243 OIVLITBTBDPEFK-UHFFFAOYSA-N 85:466.0 86:1596.0 87:127.0 89:54.0 93:2372.0 95:51.0 98:69.0 99:707.0 100:4262.0 101:531.0 104:334.0 105:181.0 107:116.0 108:74.0 111:66.0 112:24.0 113:186.0 114:483.0 115:473.0 123:29.0 128:218.0 129:230.0 132:185.0 133:440.0 134:140.0 135:89.0 137:203.0 139:32.0 141:19.0 142:25.0 147:11640.0 148:2104.0 149:786.0 150:137.0 153:66.0 155:47.0 158:108.0 160:172.0 163:128.0 167:33.0 168:28.0 169:89.0 170:17.0 171:262.0 172:85.0 173:99.0 174:71.0 178:38.0 183:24.0 196:18.0 201:2518.0 202:453.0 203:210.0 208:19.0 213:14.0 227:21.0 228:26.0 239:18.0 241:338.0 242:141.0 243:4307.0 244:839.0 245:507.0 246:92.0 255:34.0 256:37.0 257:951.0 258:384.0 259:146.0 273:15.0 308:15.0 324:14.0 348:16.0 357:24.0 363:16.0 366:24.0 368:14.0 375:16.0 384:28.0 399:20.0 406:11.0 418:11.0 430:15.0 446:13.0 447:13.0 448:12.0 450:15.0 466:11.0 470:12.0 480:14.0 484:13.0 4-methyl-5-thiazoleethanol 408609 103 85:26332.0 86:2632.0 87:4669.0 88:17305.0 89:2707.0 90:3272.0 91:6164.0 92:1298.0 93:1768.0 94:457.0 95:1002.0 96:747.0 97:10973.0 98:5597.0 99:6902.0 100:5425.0 101:3674.0 102:1027.0 103:178097.0 104:16960.0 105:6934.0 106:410.0 107:100.0 109:784.0 110:167.0 111:1475.0 112:20488.0 113:3028.0 114:1251.0 115:2151.0 116:753.0 117:903.0 118:149.0 119:292.0 120:76.0 121:53.0 123:188.0 124:1822.0 125:1927.0 126:19409.0 127:4193.0 128:1241.0 129:903.0 130:344.0 131:1150.0 132:146.0 133:333.0 135:31.0 137:84.0 138:62.0 139:652.0 140:192.0 141:486.0 142:611.0 143:4096.0 144:646.0 145:644.0 146:155.0 147:1314.0 148:170.0 149:77.0 151:138.0 152:69.0 154:216.0 155:180.0 156:162.0 157:610.0 158:337.0 159:422.0 160:87.0 161:37.0 162:17.0 164:46.0 166:89.0 167:57.0 168:120.0 169:264.0 170:1367.0 171:309.0 172:233.0 173:2578.0 174:338.0 175:187.0 176:43.0 177:29.0 182:53.0 183:28.0 184:417.0 185:23103.0 186:3666.0 187:1760.0 188:220.0 189:86.0 193:20.0 197:27.0 198:324.0 199:137.0 200:26723.0 201:3724.0 202:2107.0 203:246.0 204:63.0 205:29.0 207:54.0 213:59.0 214:188.0 215:24986.0 216:3695.0 217:2046.0 218:242.0 219:46.0 220:14.0 221:241.0 222:31.0 245:50.0 248:28.0 249:32.0 261:34.0 264:15.0 267:96.0 268:25.0 269:32.0 281:88.0 282:21.0 295:15.0 301:35.0 302:30.0 316:17.0 326:15.0 329:17.0 331:14.0 332:22.0 334:14.0 335:21.0 337:15.0 338:15.0 339:26.0 342:29.0 345:19.0 350:22.0 352:32.0 355:23.0 356:27.0 357:22.0 360:21.0 362:20.0 372:19.0 374:23.0 375:20.0 377:25.0 379:19.0 384:16.0 385:18.0 387:24.0 388:16.0 397:18.0 399:32.0 403:23.0 407:14.0 417:21.0 422:14.0 424:23.0 427:23.0 429:27.0 434:18.0 436:16.0 438:20.0 450:19.0 462:16.0 486:15.0 488:20.0 491:15.0 4-hydroxyphenylacetic acid 542795 179 C00642 127 XQXPVVBIMDBYFF-UHFFFAOYSA-N 85:74.0 89:848.0 90:484.0 91:340.0 93:30.0 95:3.0 97:50.0 98:40.0 101:1.0 102:542.0 104:207.0 105:301.0 107:207.0 109:9.0 112:6.0 113:36.0 114:37.0 116:22.0 117:97.0 119:14.0 121:91.0 123:17.0 130:32.0 133:307.0 134:89.0 135:516.0 136:71.0 137:25.0 142:12.0 145:27.0 147:753.0 149:559.0 150:125.0 151:12.0 153:1.0 161:273.0 162:35.0 163:909.0 164:2215.0 165:409.0 166:53.0 169:9.0 171:18.0 172:6.0 175:71.0 177:262.0 178:67.0 179:2734.0 180:359.0 181:83.0 184:195.0 190:18.0 191:342.0 193:6.0 196:10.0 200:3.0 201:4.0 203:4.0 205:38.0 206:14.0 208:10.0 209:68.0 210:15.0 215:13.0 222:2.0 225:115.0 226:3.0 230:8.0 237:84.0 238:9.0 245:16.0 246:2.0 252:1115.0 253:385.0 254:111.0 255:21.0 259:4.0 265:17.0 273:2.0 281:659.0 282:143.0 283:27.0 289:1.0 296:636.0 297:193.0 298:67.0 305:3.0 306:16.0 315:9.0 316:2.0 321:8.0 322:1.0 333:12.0 334:5.0 335:20.0 336:7.0 337:2.0 344:13.0 348:7.0 350:1.0 373:1.0 423:1.0 447:3.0 457:5.0 470:6.0 486:4.0 496:15.0 4-hydroxyhippuric acid NIST 784581 294 151012 ZMHLUFWWWPBTIU-UHFFFAOYSA-N 92:132.0 95:144.0 106:27.0 107:57.0 109:177.0 110:119.0 112:79.0 116:94.0 118:2.0 120:138.0 121:266.0 125:30.0 127:1.0 128:65.0 130:360.0 131:6.0 132:2.0 133:2.0 138:62.0 142:74.0 144:311.0 145:9.0 146:155.0 150:278.0 151:84.0 155:63.0 156:534.0 157:3.0 158:10.0 160:20.0 163:27.0 173:18.0 177:36.0 178:19.0 192:2.0 193:6207.0 194:855.0 195:180.0 201:1.0 206:51.0 208:4.0 209:15.0 219:3.0 227:9.0 239:44.0 249:25.0 253:34.0 256:32.0 267:107.0 274:2.0 278:46.0 279:33.0 280:32.0 291:26.0 294:2105.0 295:573.0 296:124.0 297:15.0 309:14.0 317:96.0 324:87.0 325:33.0 327:95.0 339:244.0 341:90.0 370:17.0 395:3.0 396:13.0 401:13.0 402:8.0 406:7.0 454:16.0 455:11.0 469:68.0 470:3.0 476:21.0 4-hydroxybutyric acid 325027 233 C00989 10413 SJZRECIVHVDYJC-UHFFFAOYSA-N 85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0 4-hydroxybenzoate 537925 223 C00156 135 FJKROLUGYXJWQN-UHFFFAOYSA-N 85:234.0 86:343.0 87:138.0 88:10.0 89:445.0 90:153.0 91:1213.0 92:426.0 94:40.0 95:138.0 97:24.0 99:110.0 100:926.0 102:103.0 103:924.0 104:382.0 105:205.0 107:273.0 108:181.0 109:237.0 110:52.0 111:54.0 112:151.0 113:137.0 114:118.0 115:619.0 116:25.0 117:1204.0 118:246.0 119:2.0 120:165.0 121:272.0 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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 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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