#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 99:51.0 102:88.0 103:1501.0 104:166.0 105:538.0 106:42.0 107:324.0 109:223.0 110:100.0 111:1.0 112:7.0 113:5.0 117:953.0 119:173.0 120:75.0 121:296.0 122:117.0 123:121.0 125:7.0 126:1381.0 127:5.0 129:256.0 131:24.0 133:502.0 135:374.0 137:601.0 138:84.0 139:31.0 141:299.0 143:39.0 147:1397.0 148:616.0 149:333.0 150:109.0 151:178.0 153:51.0 157:393.0 159:55.0 161:23.0 163:118.0 164:99.0 165:764.0 172:28.0 175:19.0 178:125.0 179:507.0 180:160.0 181:191.0 182:27.0 189:251.0 190:19.0 191:85.0 193:835.0 194:171.0 195:105.0 196:1.0 198:47.0 203:4.0 204:225.0 205:306.0 206:70.0 211:11.0 217:1140.0 218:175.0 219:153.0 221:132.0 223:1802.0 224:361.0 225:237.0 231:91.0 232:24.0 237:12.0 238:11.0 239:20.0 243:7.0 246:22.0 247:45.0 253:1326.0 254:291.0 255:109.0 256:2.0 257:56.0 259:129.0 260:38.0 267:2555.0 268:464.0 269:133.0 271:5.0 272:28.0 275:9.0 277:42.0 278:24.0 282:1272.0 283:251.0 284:74.0 285:8.0 291:16.0 292:619.0 293:199.0 294:97.0 297:2354.0 298:554.0 299:247.0 300:1.0 301:24.0 305:145.0 306:35.0 307:132.0 311:4.0 312:1002.0 313:254.0 314:58.0 318:10.0 319:25.0 321:11.0 330:4.0 331:28.0 333:81.0 335:11.0 363:29.0 368:6.0 378:3.0 422:3.0 455:16.0 474:1.0 477:1.0
valine	313502	144	C00183	6287	KZSNJWFQEVHDMF-BYPYZUCNSA-N	85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0
urocanic acid	699866	267				85:313.0 87:525.0 90:48.0 92:857.0 93:650.0 94:562.0 95:402.0 96:119.0 97:238.0 98:447.0 106:164.0 108:254.0 109:139.0 110:97.0 111:112.0 113:178.0 119:213.0 120:676.0 121:825.0 122:133.0 123:123.0 124:368.0 125:41.0 127:62.0 129:459.0 131:896.0 133:526.0 134:199.0 135:1310.0 136:386.0 137:142.0 138:82.0 139:312.0 140:105.0 141:105.0 143:164.0 147:7340.0 148:1404.0 149:595.0 150:333.0 151:918.0 152:607.0 153:195.0 154:367.0 157:75.0 159:131.0 163:225.0 164:243.0 165:3846.0 166:988.0 167:398.0 168:157.0 169:18.0 170:90.0 171:55.0 177:112.0 179:178.0 180:3166.0 181:422.0 182:187.0 183:127.0 184:76.0 185:139.0 186:108.0 187:36.0 188:28.0 189:16.0 190:72.0 192:61.0 193:5840.0 194:1025.0 195:719.0 196:120.0 197:83.0 198:41.0 201:82.0 202:86.0 203:56.0 205:372.0 206:88.0 207:111.0 208:50.0 209:58.0 210:188.0 211:83.0 212:47.0 213:116.0 214:22.0 215:55.0 216:80.0 218:115.0 219:30.0 223:575.0 224:144.0 225:140.0 226:225.0 227:64.0 229:68.0 231:62.0 236:27.0 237:593.0 238:136.0 239:593.0 240:159.0 241:103.0 249:19.0 253:100.0 254:72.0 259:19.0 266:26.0 267:6974.0 268:1455.0 269:596.0 270:83.0 281:177.0 282:1986.0 283:464.0 284:180.0 296:31.0 297:34.0 298:21.0 299:24.0 302:46.0 303:14.0 304:19.0 306:30.0 307:65.0 308:29.0 315:33.0 330:32.0 332:13.0 333:15.0 342:44.0 343:39.0 346:12.0 348:14.0 349:14.0 358:15.0 360:14.0 375:35.0 379:14.0 385:16.0 386:13.0 387:6.0 389:17.0 397:14.0 402:32.0 403:19.0 404:33.0 412:13.0 416:17.0 419:26.0 420:76.0 431:14.0 434:12.0 435:12.0 437:15.0 439:15.0 443:16.0 446:28.0 448:23.0 454:13.0 466:17.0 469:20.0 470:20.0 475:14.0 476:19.0 483:28.0 488:12.0 495:13.0 498:19.0
uridine	861508	217	C00299	6029	DRTQHJPVMGBUCF-XVFCMESISA-N	85:38.0 86:16.0 87:11.0 88:11.0 89:85.0 91:9.0 92:3.0 93:5.0 94:11.0 95:26.0 97:5.0 99:146.0 100:46.0 101:72.0 103:551.0 104:39.0 105:323.0 107:5.0 109:17.0 110:8.0 111:3.0 112:3.0 113:55.0 114:1.0 115:80.0 116:27.0 117:70.0 118:2.0 119:12.0 121:6.0 122:6.0 125:1.0 127:42.0 129:189.0 130:39.0 131:87.0 132:7.0 133:129.0 134:30.0 135:16.0 136:2.0 137:1.0 138:2.0 140:13.0 141:13.0 142:8.0 143:122.0 145:4.0 146:6.0 147:292.0 148:117.0 149:29.0 152:2.0 153:23.0 154:15.0 155:18.0 157:13.0 161:6.0 163:8.0 165:2.0 167:8.0 168:9.0 169:326.0 170:33.0 171:29.0 172:5.0 173:5.0 174:28.0 175:8.0 179:4.0 180:4.0 183:11.0 184:14.0 185:50.0 186:5.0 187:4.0 188:9.0 189:36.0 191:111.0 192:7.0 193:22.0 197:2.0 200:3.0 202:40.0 203:16.0 204:88.0 205:2.0 206:6.0 207:29.0 208:6.0 211:23.0 213:41.0 215:17.0 216:17.0 217:933.0 218:189.0 219:95.0 222:8.0 223:24.0 224:7.0 225:2.0 226:9.0 227:3.0 228:3.0 229:6.0 230:28.0 231:18.0 232:3.0 233:1.0 235:1.0 237:2.0 239:2.0 240:4.0 242:1.0 243:83.0 244:16.0 245:53.0 247:1.0 249:1.0 250:3.0 253:1.0 257:17.0 258:25.0 259:171.0 260:27.0 261:13.0 262:6.0 263:9.0 265:14.0 267:9.0 269:2.0 271:6.0 276:6.0 278:5.0 279:1.0 280:9.0 281:4.0 282:10.0 283:4.0 284:4.0 289:2.0 294:3.0 299:25.0 301:2.0 302:3.0 304:8.0 310:10.0 311:1.0 312:1.0 314:5.0 315:15.0 316:2.0 317:3.0 322:4.0 324:4.0 325:2.0 326:5.0 329:2.0 330:1.0 331:2.0 333:39.0 334:6.0 335:4.0 336:2.0 337:2.0 338:3.0 339:2.0 341:4.0 343:2.0 346:4.0 348:6.0 351:5.0 357:6.0 363:3.0 364:5.0 367:1.0 368:2.0 369:1.0 370:7.0 372:9.0 374:5.0 375:5.0 377:2.0 378:7.0 379:1.0 381:2.0 385:1.0 386:2.0 387:2.0 392:1.0 393:2.0 394:5.0 396:7.0 397:7.0 403:5.0 406:6.0 408:7.0 410:6.0 412:4.0 413:1.0 415:1.0 417:2.0 418:2.0 419:3.0 422:1.0 425:4.0 429:5.0 431:1.0 433:4.0 435:2.0 436:5.0 437:7.0 438:1.0 442:6.0 443:2.0 446:7.0 448:1.0 450:6.0 451:5.0 454:2.0 457:5.0 460:2.0 461:5.0 463:7.0 464:2.0 465:4.0 467:3.0 474:2.0 478:9.0 481:4.0 489:3.0 491:2.0 492:1.0 493:3.0 494:2.0 499:14.0 500:3.0
uric acid	730691	441	C00366	1175	LEHOTFFKMJEONL-UHFFFAOYSA-N	85:3006.0 86:5154.0 87:3017.0 88:706.0 89:685.0 91:208.0 92:147.0 93:161.0 94:85.0 95:336.0 96:306.0 97:450.0 98:2631.0 99:3540.0 100:32370.0 101:4842.0 102:2564.0 103:7632.0 104:909.0 105:1432.0 106:210.0 107:202.0 108:137.0 109:288.0 110:648.0 111:2136.0 112:611.0 113:1768.0 114:1646.0 115:2846.0 116:1906.0 117:4732.0 118:851.0 119:1234.0 120:212.0 121:150.0 122:111.0 123:193.0 124:531.0 125:1007.0 126:477.0 127:2119.0 128:1531.0 129:7588.0 130:4565.0 131:19581.0 132:4115.0 133:12725.0 134:1847.0 135:835.0 136:200.0 137:239.0 138:163.0 139:488.0 140:429.0 141:4257.0 142:1659.0 143:2837.0 144:1525.0 145:968.0 146:437.0 147:75237.0 148:11692.0 149:6445.0 150:708.0 151:565.0 152:422.0 153:429.0 154:424.0 155:1133.0 156:1317.0 157:2911.0 158:6123.0 159:1456.0 160:1629.0 161:605.0 162:245.0 163:143.0 164:134.0 165:151.0 166:164.0 167:635.0 168:736.0 169:1134.0 170:684.0 171:4443.0 172:6580.0 173:1792.0 174:4040.0 175:966.0 176:316.0 177:598.0 178:236.0 179:238.0 180:283.0 181:515.0 182:895.0 183:1008.0 184:1079.0 185:1067.0 186:411.0 187:280.0 188:1254.0 189:1532.0 190:937.0 191:7452.0 192:1440.0 193:840.0 194:218.0 195:694.0 196:382.0 197:808.0 198:996.0 199:2468.0 200:667.0 201:442.0 202:165.0 203:404.0 204:3918.0 205:1184.0 206:530.0 207:840.0 208:316.0 209:283.0 210:392.0 211:411.0 212:332.0 213:526.0 214:245.0 215:419.0 216:278.0 217:12551.0 218:2493.0 219:1206.0 220:284.0 221:1658.0 222:703.0 223:357.0 224:789.0 225:373.0 226:303.0 227:325.0 228:203.0 229:319.0 230:561.0 231:344.0 232:371.0 233:81.0 234:115.0 235:91.0 236:193.0 237:119.0 238:457.0 239:348.0 240:554.0 241:224.0 242:343.0 243:462.0 244:197.0 245:879.0 246:338.0 247:96.0 248:74.0 249:74.0 250:139.0 251:369.0 252:888.0 253:568.0 254:484.0 255:257.0 256:227.0 257:179.0 258:135.0 259:142.0 260:24.0 261:79.0 262:77.0 263:114.0 264:63.0 265:1882.0 266:690.0 267:832.0 268:357.0 269:307.0 270:203.0 271:198.0 272:122.0 273:141.0 274:51.0 275:69.0 276:112.0 277:240.0 278:209.0 279:733.0 280:380.0 281:309.0 282:222.0 283:217.0 284:262.0 285:155.0 286:143.0 288:59.0 289:80.0 290:94.0 291:908.0 292:366.0 293:810.0 294:1001.0 295:780.0 296:418.0 297:250.0 298:188.0 299:178.0 300:26.0 301:81.0 303:60.0 304:247.0 305:6305.0 306:1969.0 307:1067.0 308:738.0 309:446.0 310:543.0 311:449.0 312:302.0 313:128.0 314:194.0 315:110.0 316:89.0 317:201.0 318:3276.0 319:1370.0 320:578.0 321:219.0 322:61.0 323:166.0 324:410.0 325:443.0 326:1647.0 327:689.0 328:791.0 329:204.0 330:147.0 331:127.0 332:75.0 333:54.0 335:80.0 336:78.0 337:173.0 338:177.0 339:258.0 340:276.0 341:459.0 342:275.0 343:308.0 344:126.0 345:70.0 346:75.0 347:66.0 348:41.0 349:61.0 350:112.0 351:861.0 352:600.0 353:3664.0 354:1270.0 355:660.0 356:210.0 357:90.0 358:48.0 359:79.0 360:63.0 361:49.0 362:49.0 363:76.0 364:29.0 365:256.0 366:1113.0 367:8086.0 368:4869.0 369:2615.0 370:888.0 371:308.0 372:97.0 373:81.0 374:108.0 375:122.0 376:105.0 377:116.0 378:114.0 379:134.0 380:101.0 381:667.0 382:10168.0 383:5276.0 384:2459.0 385:812.0 386:279.0 387:107.0 388:65.0 391:32.0 392:36.0 393:226.0 394:130.0 395:97.0 396:65.0 397:62.0 398:72.0 399:119.0 400:127.0 401:114.0 402:87.0 403:47.0 404:56.0 405:28.0 406:50.0 407:53.0 408:68.0 409:93.0 410:42.0 411:124.0 413:134.0 414:130.0 415:109.0 416:103.0 417:121.0 418:85.0 419:123.0 420:104.0 422:80.0 423:81.0 424:104.0 425:376.0 426:193.0 427:198.0 428:82.0 429:98.0 430:80.0 431:88.0 432:402.0 433:366.0 434:245.0 435:139.0 436:83.0 437:56.0 438:112.0 439:288.0 440:3348.0 441:27585.0 442:14448.0 443:7230.0 444:2205.0 445:583.0 446:193.0 447:149.0 448:107.0 449:182.0 450:151.0 451:147.0 452:121.0 453:79.0 454:272.0 455:2957.0 456:18535.0 457:9579.0 458:4552.0 459:1391.0 460:431.0 461:127.0 463:37.0 470:17.0 474:34.0 476:29.0 478:32.0 480:20.0 482:51.0 485:21.0 488:38.0 490:17.0 493:20.0 495:31.0 497:14.0 499:29.0
urea	326574	189	C00086	1176	XSQUKJJJFZCRTK-UHFFFAOYSA-N	85:859.0 86:1343.0 87:2349.0 88:432.0 90:43.0 91:99.0 92:36.0 98:133.0 99:5452.0 100:6216.0 101:1289.0 102:803.0 103:149.0 107:195.0 110:309.0 111:554.0 113:326.0 114:765.0 115:629.0 116:182.0 117:375.0 118:388.0 126:44.0 127:542.0 129:155.0 130:2178.0 131:1631.0 132:1249.0 133:328.0 134:319.0 136:55.0 137:40.0 138:7.0 139:106.0 140:86.0 141:220.0 143:208.0 144:172.0 146:1945.0 147:24448.0 148:4280.0 149:1831.0 151:119.0 155:378.0 157:483.0 160:72.0 166:59.0 169:38.0 171:16373.0 172:2633.0 173:2446.0 181:85.0 183:84.0 184:456.0 185:58.0 186:860.0 187:128.0 188:248.0 189:9229.0 190:1672.0 191:671.0 196:25.0 204:236.0 207:6.0 229:8.0 231:42.0 247:14.0 271:11.0 277:9.0 278:14.0 309:1.0 316:22.0 322:5.0 327:11.0 331:1.0 333:36.0 339:21.0 344:7.0 385:9.0 403:16.0 404:11.0 432:51.0 434:14.0 460:6.0 462:3.0 471:9.0 481:1.0 498:11.0 500:4.0
uracil	385735	241	C00106	1174	ISAKRJDGNUQOIC-UHFFFAOYSA-N	85:23877.0 86:6864.0 87:3486.0 88:1560.0 89:1505.0 91:506.0 92:1505.0 94:764.0 95:4144.0 96:5848.0 97:5576.0 98:15495.0 99:393975.0 100:73814.0 101:20186.0 102:4727.0 103:6833.0 104:172.0 105:13750.0 106:1345.0 107:925.0 108:1437.0 109:10645.0 110:283.0 111:5609.0 112:2648.0 113:93747.0 114:5531.0 115:7598.0 116:2368.0 117:12999.0 118:2279.0 119:775.0 120:2223.0 122:686.0 123:297.0 124:2309.0 125:971.0 126:96222.0 127:13714.0 128:5451.0 129:2788.0 130:3939.0 131:33059.0 132:5690.0 133:18339.0 135:366.0 137:864.0 138:343.0 139:1665.0 140:2521.0 141:2370.0 142:2334.0 143:1476.0 144:1706.0 145:304.0 146:1049.0 147:252735.0 148:32857.0 149:14766.0 150:1778.0 151:18.0 152:369.0 153:5915.0 154:824.0 155:695.0 156:3746.0 157:6363.0 158:6364.0 159:1198.0 160:739.0 161:753.0 162:172.0 163:268.0 166:2358.0 167:4506.0 168:1438.0 169:7714.0 170:878.0 171:1030.0 172:1931.0 174:2587.0 175:677.0 176:59.0 178:578.0 180:688.0 181:2139.0 182:1820.0 183:6219.0 185:7086.0 186:25.0 187:1541.0 188:44.0 189:56.0 190:42.0 193:469.0 194:368.0 195:569.0 196:220.0 197:1311.0 198:1059.0 199:1694.0 200:285.0 202:118.0 204:525.0 208:197.0 210:120.0 211:1533.0 212:1996.0 213:1135.0 214:112.0 215:152.0 216:1.0 223:363.0 224:68.0 225:2995.0 226:616.0 227:523.0 230:77.0 232:5.0 239:9407.0 240:2558.0 241:213550.0 242:40343.0 243:15350.0 244:2774.0 245:264.0 246:51.0 247:101.0 248:214.0 251:74.0 253:391.0 254:263.0 255:105159.0 256:84474.0 257:23160.0 258:7429.0 259:1088.0 260:33.0 261:33.0 262:103.0 280:113.0 285:511.0 288:17.0 299:81.0 300:490.0 312:217.0 345:56.0 405:62.0 419:77.0 421:15.0 445:98.0 460:62.0 490:5.0 499:21.0
UDP-glucuronic acid	585473	217	C00167	17473	HDYANYHVCAPMJV-LXQIFKJMSA-N	85:836.0 86:140.0 89:1123.0 90:104.0 91:79.0 93:59.0 95:150.0 97:257.0 98:49.0 99:769.0 100:56.0 101:10488.0 102:871.0 103:3819.0 104:238.0 105:458.0 107:72.0 108:6.0 109:366.0 111:1096.0 112:28.0 113:631.0 114:58.0 115:828.0 116:9417.0 117:6717.0 118:797.0 119:682.0 120:43.0 121:42.0 122:1.0 123:812.0 124:139.0 125:97.0 126:23.0 127:433.0 129:8544.0 130:854.0 131:1568.0 132:223.0 133:3913.0 134:477.0 135:419.0 137:566.0 141:107.0 142:141.0 143:4198.0 144:457.0 145:334.0 147:5685.0 148:680.0 149:1111.0 150:101.0 151:86.0 155:743.0 156:164.0 157:6510.0 158:761.0 159:724.0 160:15.0 161:286.0 163:13.0 165:101.0 169:120.0 171:176.0 173:86.0 175:39.0 177:207.0 178:9.0 183:265.0 189:506.0 190:77.0 191:2218.0 192:323.0 193:111.0 197:9.0 201:1.0 203:73.0 215:54.0 216:181.0 217:37737.0 218:7712.0 219:3330.0 220:378.0 230:67.0 231:97.0 232:65.0 233:9.0 234:2.0 243:715.0 244:141.0 245:226.0 246:29.0 247:42.0 260:2.0 273:95.0 319:1196.0 320:347.0 321:140.0
tyrosol	510842	179	C06044	10393	YCCILVSKPBXVIP-UHFFFAOYSA-N	85:805.0 86:240.0 87:781.0 88:1255.0 89:4759.0 92:585.0 94:111.0 100:69.0 102:2214.0 103:25928.0 104:3146.0 105:2603.0 106:474.0 107:744.0 108:34.0 109:532.0 111:360.0 116:1577.0 120:338.0 121:1138.0 122:218.0 123:179.0 125:94.0 126:2814.0 127:854.0 128:293.0 129:502.0 132:34.0 133:1181.0 135:2996.0 138:71.0 139:53.0 140:51.0 142:66.0 149:3188.0 150:697.0 151:2875.0 152:338.0 153:209.0 155:10.0 156:86.0 159:165.0 161:2333.0 163:2516.0 164:1493.0 166:215.0 167:43.0 174:46.0 177:3124.0 179:73928.0 180:11561.0 181:3256.0 182:319.0 188:102.0 189:347.0 191:428.0 192:1165.0 193:8840.0 194:1511.0 195:474.0 198:18.0 202:87.0 204:469.0 208:126.0 209:167.0 210:88.0 211:25.0 215:138.0 216:129.0 223:51.0 224:79.0 225:16.0 226:14.0 227:40.0 237:83.0 239:17.0 240:21.0 244:415.0 245:1328.0 247:246.0 248:69.0 249:390.0 253:70.0 254:24.0 256:53.0 265:55.0 266:75.0 267:4452.0 269:448.0 271:63.0 272:29.0 274:44.0 280:107.0 281:79.0 282:5150.0 285:120.0 286:32.0 290:16.0 291:68.0 295:30.0 298:35.0 299:57.0 300:30.0 301:53.0 302:45.0 304:35.0 307:49.0 308:53.0 309:44.0 310:20.0 311:30.0 312:39.0 313:33.0 314:6.0 317:34.0 318:57.0 319:185.0 320:148.0 321:45.0 323:25.0 327:45.0 334:1704.0 335:571.0 336:302.0 337:63.0 339:33.0 340:37.0 341:29.0 343:27.0 344:15.0 345:25.0 346:41.0 348:23.0 352:46.0 353:22.0 354:42.0 355:13.0 357:16.0 358:28.0 361:18.0 363:30.0 364:40.0 368:38.0 369:26.0 370:36.0 372:54.0 375:14.0 380:19.0 383:33.0 387:27.0 388:21.0 392:19.0 393:33.0 395:38.0 397:41.0 402:29.0 403:34.0 408:27.0 409:28.0 411:16.0 412:30.0 413:37.0 415:22.0 417:45.0 418:53.0 424:48.0 427:20.0 429:23.0 430:38.0 432:45.0 434:11.0 435:36.0 439:12.0 441:41.0 443:56.0 444:42.0 445:22.0 448:17.0 451:15.0 452:19.0 453:34.0 454:12.0 455:42.0 456:46.0 457:53.0 458:37.0 459:29.0 460:40.0 463:40.0 467:24.0 469:28.0 471:15.0 472:40.0 473:26.0 474:22.0 477:16.0 480:36.0 481:21.0 482:57.0 483:38.0 485:38.0 489:38.0 490:41.0 492:24.0 493:17.0 494:33.0 495:35.0 497:43.0 500:19.0
tyrosine	671252	218	C00082	6057	OUYCCCASQSFEME-QMMMGPOBSA-N	85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 223:194.0 227:27.0 233:17.0 234:99.0 235:57.0 237:39.0 243:15.0 245:27.0 249:65.0 250:37.0 252:41.0 254:38.0 257:12.0 259:17.0 261:29.0 263:25.0 264:89.0 265:437.0 266:152.0 270:23.0 274:34.0 278:11.0 279:159.0 280:3024.0 281:509.0 282:52.0 283:76.0 284:7.0 285:27.0 287:28.0 290:38.0 292:141.0 303:18.0 308:31.0 318:26.0 323:43.0 324:39.0 328:22.0 330:21.0 334:25.0 335:30.0 345:20.0 348:7.0 353:42.0 354:686.0 355:345.0 356:187.0 357:73.0 358:53.0 359:18.0 364:52.0 366:59.0 367:39.0 368:41.0 369:20.0 370:17.0 371:40.0 372:25.0 376:41.0 377:30.0 379:22.0 380:36.0 381:55.0 382:278.0 383:92.0 384:26.0 385:40.0 391:21.0 398:10.0 400:21.0 418:43.0 419:35.0 423:25.0 424:41.0 426:26.0 438:53.0 440:18.0 442:36.0 464:34.0 466:24.0 474:19.0 476:15.0 483:16.0 484:13.0
tyramine	664737	174	C00483	5610	DZGWFCGJZKJUFP-UHFFFAOYSA-N	85:11423.0 86:497290.0 87:41826.0 88:17095.0 89:17977.0 90:14664.0 91:27350.0 92:2331.0 93:2206.0 94:330.0 95:3925.0 96:515.0 97:1154.0 98:878.0 99:5395.0 100:205535.0 101:29626.0 102:26271.0 103:11920.0 104:5738.0 105:13899.0 106:1612.0 107:5101.0 108:518.0 109:2410.0 110:608.0 111:694.0 112:272.0 113:5828.0 114:4885.0 115:9457.0 116:18813.0 117:32728.0 118:5975.0 119:8565.0 120:1487.0 121:7764.0 122:1182.0 123:1995.0 124:362.0 125:2267.0 126:460.0 127:552.0 128:1039.0 129:3260.0 130:38854.0 131:27710.0 132:8118.0 133:14239.0 134:3731.0 135:13794.0 136:2290.0 137:2325.0 138:476.0 139:376.0 140:264.0 141:751.0 142:903.0 143:1579.0 144:10588.0 145:7537.0 146:5900.0 147:5513.0 148:3213.0 149:34505.0 150:5640.0 151:6158.0 152:878.0 153:388.0 154:548.0 155:253.0 156:1.0 157:377.0 158:10466.0 159:12309.0 160:6309.0 161:5989.0 162:6189.0 163:16091.0 164:13121.0 165:10204.0 166:1817.0 167:527.0 168:245.0 169:1095.0 170:289.0 171:195.0 172:9039.0 173:2983.0 174:939135.0 175:171518.0 176:77489.0 177:17185.0 178:3640.0 179:42253.0 180:7569.0 181:2759.0 182:359.0 183:4.0 186:53.0 187:234.0 188:620.0 189:81.0 190:9950.0 191:2713.0 192:2564.0 193:7685.0 194:1739.0 195:2050.0 196:330.0 197:148.0 200:19.0 201:203.0 202:292.0 204:68.0 206:714.0 207:6087.0 208:1764.0 209:1487.0 210:251.0 211:129.0 212:16.0 214:86.0 215:170.0 216:214.0 218:285.0 219:645.0 220:555.0 221:1782.0 222:551.0 223:4387.0 224:982.0 225:277.0 226:81.0 228:59.0 229:125.0 231:48.0 232:847.0 233:847.0 234:1120.0 235:666.0 236:463.0 237:1900.0 238:551.0 239:126.0 240:83.0 242:6.0 243:60.0 244:34.0 245:45.0 246:257.0 247:247.0 248:4705.0 249:2308.0 250:15815.0 251:3965.0 252:1469.0 253:307.0 254:114.0 258:27.0 260:18.0 261:39.0 262:397.0 263:195.0 264:13459.0 265:3836.0 266:1738.0 267:393.0 268:25.0 269:15.0 273:123.0 274:2.0 275:78.0 276:25.0 278:355.0 279:79.0 280:323.0 281:21.0 283:25.0 284:12.0 285:10.0 287:6.0 289:16.0 290:16.0 292:81.0 293:42.0 296:6.0 298:12.0 299:46.0 300:40.0 301:20.0 302:21.0 303:14.0 304:31.0 306:112.0 310:17.0 311:11.0 312:25.0 313:10.0 314:13.0 315:19.0 318:21.0 322:326.0 323:143.0 324:49.0 327:136.0 328:12.0 329:4.0 330:10.0 336:121.0 337:569.0 338:29536.0 339:10152.0 340:4846.0 341:935.0 342:254.0 343:60.0 347:1.0 348:8.0 349:15.0 351:347.0 352:627.0 353:223.0 354:27.0 359:1.0 361:15.0 369:1.0 373:17.0 374:7.0 375:7.0 383:1.0 397:9.0 400:2.0 403:27.0 448:23.0 449:1.0 462:9.0 463:6.0 465:2.0 470:5.0 489:2.0 495:1.0
tryptophan	780482	202	C00078	6305	QIVBCDIJIAJPQS-VIFPVBQESA-N	86:650.0 87:425.0 89:261.0 100:3562.0 101:1584.0 102:1611.0 103:773.0 104:190.0 113:59.0 114:89.0 115:489.0 118:184.0 119:183.0 127:218.0 130:2243.0 131:264.0 132:923.0 133:652.0 144:250.0 145:420.0 146:217.0 147:2097.0 148:245.0 149:212.0 154:44.0 156:266.0 157:161.0 158:212.0 159:339.0 160:439.0 161:112.0 162:7.0 170:343.0 171:149.0 172:244.0 173:187.0 174:182.0 175:114.0 177:48.0 182:53.0 183:28.0 184:219.0 186:457.0 187:53.0 188:390.0 189:222.0 190:515.0 191:181.0 198:133.0 199:225.0 200:1444.0 201:360.0 202:50950.0 203:10013.0 204:2891.0 205:325.0 206:74.0 215:80.0 218:1837.0 219:230.0 220:101.0 230:420.0 233:23.0 238:22.0 239:30.0 240:24.0 241:38.0 242:41.0 247:44.0 250:35.0 251:30.0 264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0
trans-4-hydroxyproline	484934	140	C01157	5810	PMMYEEVYMWASQN-DMTCNVIQSA-N	86:372.0 89:284.0 90:59.0 91:69.0 92:49.0 93:31.0 94:113.0 98:417.0 99:325.0 100:732.0 101:893.0 102:221.0 103:507.0 104:90.0 105:127.0 108:76.0 113:184.0 115:459.0 116:227.0 117:406.0 118:167.0 119:229.0 121:37.0 122:66.0 124:225.0 129:565.0 131:516.0 132:187.0 133:938.0 135:153.0 137:32.0 138:53.0 140:11400.0 141:1426.0 142:1450.0 143:252.0 144:87.0 145:79.0 147:2770.0 148:205.0 149:527.0 150:112.0 152:56.0 158:335.0 159:132.0 160:47.0 161:59.0 167:37.0 168:89.0 170:174.0 171:68.0 172:129.0 173:41.0 174:94.0 175:71.0 178:97.0 181:14.0 183:52.0 184:68.0 185:36.0 187:73.0 188:191.0 189:7.0 191:52.0 194:23.0 196:28.0 206:36.0 211:42.0 212:24.0 214:244.0 215:107.0 216:109.0 228:105.0 229:65.0 230:8425.0 231:1487.0 232:456.0 235:14.0 237:23.0 239:17.0 244:28.0 250:36.0 255:28.0 279:45.0 285:37.0 288:28.0 289:23.0 290:24.0 298:33.0 299:49.0 304:201.0 305:68.0 306:55.0 312:16.0 313:15.0 314:14.0 315:31.0 317:15.0 322:20.0 326:22.0 327:9.0 328:39.0 329:16.0 330:31.0 332:89.0 333:53.0 334:57.0 335:16.0 340:19.0 343:40.0 348:6.0 352:14.0 355:10.0 356:34.0 359:18.0 361:17.0 362:19.0 363:48.0 374:23.0 379:23.0 383:18.0 385:14.0 387:17.0 389:14.0 394:18.0 398:19.0 402:31.0 403:14.0 404:60.0 405:108.0 407:40.0 415:17.0 417:21.0 420:34.0 421:19.0 422:22.0 423:21.0 425:16.0 427:16.0 428:17.0 429:24.0 430:17.0 431:23.0 434:36.0 435:19.0 437:18.0 438:31.0 440:20.0 444:24.0 446:13.0 448:12.0 450:19.0 457:17.0 470:17.0 471:33.0 474:13.0 475:16.0 476:13.0 478:18.0 480:16.0 486:12.0 495:33.0 498:15.0 500:6.0
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 99:100.0 103:358.0 105:440.0 106:76.0 107:223.0 108:54.0 109:243.0 110:64.0 111:199.0 112:52.0 113:56.0 115:104.0 116:123.0 117:293.0 119:705.0 120:82.0 121:197.0 129:158.0 131:400.0 134:108.0 135:351.0 136:189.0 141:89.0 145:154.0 147:430.0 149:213.0 159:143.0 161:190.0 162:65.0 163:233.0 164:77.0 174:64.0 175:152.0 177:175.0 178:150.0 179:135.0 187:130.0 188:82.0 189:159.0 191:142.0 193:493.0 194:161.0 197:35.0 199:33.0 204:38.0 205:199.0 206:104.0 208:676.0 209:334.0 212:19.0 216:56.0 219:104.0 220:108.0 221:766.0 222:220.0 223:549.0 224:131.0 225:56.0 226:34.0 231:78.0 233:136.0 234:136.0 235:155.0 236:4753.0 237:8656.0 238:1427.0 239:294.0 240:83.0 245:59.0 246:60.0 248:107.0 249:161.0 258:21.0 261:104.0 262:144.0 263:50.0 268:51.0 270:30.0 274:30.0 275:121.0 276:56.0 277:443.0 278:93.0 283:83.0 284:14.0 287:26.0 290:24.0 291:53.0 295:45.0 316:19.0 338:24.0 343:37.0 355:33.0 359:26.0 360:19.0 361:39.0 369:24.0 390:30.0 391:27.0 398:20.0 406:32.0 420:28.0 429:14.0 445:18.0 451:21.0 455:21.0 465:20.0 478:21.0 490:25.0 500:43.0
tocopherol beta-	1022815	223	C14152	8989	WGVKWNUPNGFDFJ-CBIUGAAKSA-N	85:68.0 93:9.0 95:72.0 97:57.0 101:38.0 107:36.0 111:19.0 123:55.0 127:63.0 129:202.0 130:38.0 136:55.0 142:24.0 143:39.0 145:98.0 152:6.0 153:2.0 155:35.0 159:62.0 164:8.0 165:77.0 166:38.0 167:38.0 175:69.0 176:70.0 177:140.0 179:134.0 180:79.0 181:32.0 183:18.0 186:9.0 188:18.0 189:66.0 192:33.0 193:427.0 194:381.0 195:216.0 196:45.0 198:15.0 203:20.0 204:10.0 205:59.0 206:20.0 207:797.0 208:341.0 209:512.0 210:90.0 212:79.0 213:29.0 216:17.0 218:4.0 219:45.0 220:36.0 222:2661.0 223:1938.0 224:457.0 225:97.0 226:22.0 232:10.0 233:31.0 235:109.0 236:9.0 237:64.0 239:27.0 242:41.0 243:18.0 248:28.0 249:126.0 250:14.0 251:38.0 253:159.0 256:2.0 260:1.0 261:30.0 263:365.0 264:43.0 265:57.0 269:28.0 271:6.0 277:38.0 281:333.0 282:142.0 283:152.0 286:2.0 297:4.0 300:11.0 309:176.0 310:63.0 311:17.0 313:27.0 314:41.0 315:4.0 316:6.0 317:15.0 318:6.0 324:12.0 326:25.0 327:31.0 328:44.0 329:7.0 332:10.0 333:10.0 339:27.0 340:21.0 341:240.0 343:72.0 344:51.0 345:16.0 347:13.0 353:15.0 355:155.0 356:107.0 357:12.0 358:10.0 360:14.0 362:6.0 366:16.0 370:7.0 371:42.0 373:5.0 376:4.0 380:7.0 382:6.0 385:2.0 388:2.0 391:10.0 393:11.0 394:3.0 397:10.0 401:35.0 402:41.0 404:15.0 415:29.0 416:40.0 431:27.0 432:12.0 445:14.0 447:49.0 450:9.0 451:9.0 455:11.0 457:9.0 459:80.0 461:5.0 462:10.0 469:4.0 475:61.0 476:41.0 477:36.0 478:15.0 484:7.0 487:32.0 488:746.0 489:506.0 490:278.0 491:94.0 492:30.0 493:8.0 494:17.0
tocopherol gamma-	1026121	223	C02483	92729	QUEDXNHFTDJVIY-DQCZWYHMSA-N	85:7.0 86:92.0 88:26.0 91:52.0 94:33.0 95:97.0 97:79.0 99:8.0 104:48.0 105:82.0 107:5.0 109:87.0 111:9.0 112:41.0 119:199.0 120:6.0 121:33.0 123:9.0 124:39.0 125:5.0 128:3.0 134:117.0 135:2.0 137:39.0 139:30.0 140:62.0 142:25.0 145:87.0 147:25.0 148:47.0 149:122.0 151:89.0 152:36.0 156:203.0 157:48.0 161:33.0 163:63.0 164:25.0 165:36.0 166:24.0 167:21.0 171:4.0 172:8.0 173:43.0 174:147.0 175:27.0 176:8.0 177:14.0 178:30.0 179:180.0 183:20.0 184:43.0 185:8.0 186:16.0 188:15.0 189:40.0 190:7.0 192:28.0 194:170.0 195:110.0 197:1.0 200:32.0 203:45.0 205:51.0 206:46.0 207:187.0 208:118.0 209:131.0 210:79.0 214:5.0 217:19.0 219:60.0 220:1.0 221:118.0 222:1351.0 223:2422.0 224:724.0 225:157.0 228:34.0 230:30.0 233:23.0 235:7.0 236:18.0 237:94.0 238:11.0 241:4.0 242:27.0 245:14.0 247:35.0 248:12.0 249:5.0 250:37.0 251:32.0 253:7.0 255:12.0 256:29.0 258:5.0 259:11.0 261:86.0 263:255.0 264:12.0 265:25.0 267:21.0 272:6.0 277:20.0 280:7.0 282:99.0 283:9.0 291:8.0 294:15.0 295:27.0 296:18.0 303:10.0 304:6.0 308:4.0 309:44.0 316:5.0 321:15.0 325:38.0 327:56.0 349:2.0 354:8.0 355:23.0 356:23.0 359:15.0 366:10.0 368:6.0 369:31.0 374:34.0 376:13.0 380:5.0 387:2.0 388:22.0 392:13.0 395:16.0 396:7.0 399:5.0 401:22.0 403:9.0 416:23.0 418:16.0 419:3.0 421:27.0 425:13.0 429:14.0 434:19.0 437:1.0 441:4.0 459:23.0 461:25.0 465:1.0 467:3.0 468:8.0 472:8.0 474:5.0 475:3.0 479:1.0 486:11.0 487:31.0 488:682.0 489:512.0 490:156.0 491:54.0
tocopherol delta-	997765	208	C14151	92094	GZIFEOYASATJEH-VHFRWLAGSA-N	85:45.0 87:79.0 90:67.0 91:816.0 93:148.0 95:320.0 97:560.0 98:80.0 102:47.0 105:364.0 107:175.0 108:92.0 109:305.0 111:200.0 115:140.0 116:110.0 117:258.0 118:63.0 119:135.0 120:77.0 121:212.0 123:148.0 128:77.0 131:335.0 132:57.0 134:84.0 135:258.0 136:43.0 137:226.0 140:24.0 141:83.0 144:82.0 145:135.0 146:54.0 147:394.0 149:309.0 151:240.0 152:62.0 159:67.0 161:169.0 163:177.0 164:44.0 165:551.0 169:80.0 175:134.0 177:219.0 178:67.0 179:291.0 180:323.0 181:236.0 187:51.0 191:236.0 192:63.0 193:665.0 194:98.0 195:600.0 196:181.0 205:281.0 206:114.0 207:710.0 208:8670.0 209:7163.0 210:3442.0 211:545.0 212:135.0 218:200.0 221:225.0 222:280.0 223:196.0 229:39.0 230:88.0 231:40.0 233:133.0 234:138.0 235:254.0 247:111.0 248:29.0 249:1979.0 250:293.0 263:86.0 271:124.0 272:58.0 273:37.0 280:56.0 281:44.0 298:15.0 304:40.0 317:26.0 318:40.0 319:57.0 321:27.0 354:16.0 357:22.0 374:28.0 382:26.0 389:49.0 433:41.0 452:24.0 464:17.0 468:23.0 473:264.0 474:2030.0 475:1279.0 476:397.0 477:112.0
tocopherol acetate	1081080	164	C13202	86472	ZAKOWWREFLAJOT-CEFNRUSXSA-N	89:71.0 91:1411.0 92:386.0 93:665.0 95:815.0 97:275.0 104:61.0 105:342.0 107:808.0 109:904.0 115:347.0 116:198.0 117:403.0 118:97.0 119:284.0 120:75.0 121:2779.0 122:325.0 125:234.0 127:250.0 128:171.0 133:448.0 135:1064.0 136:1879.0 137:1620.0 138:236.0 144:113.0 145:149.0 149:1294.0 150:232.0 151:355.0 152:376.0 160:102.0 161:519.0 163:212.0 164:9909.0 165:24472.0 166:2931.0 167:258.0 173:237.0 175:436.0 176:335.0 177:916.0 178:263.0 187:298.0 189:541.0 190:453.0 191:595.0 203:431.0 204:135.0 205:2514.0 206:308.0 207:3873.0 208:744.0 209:163.0 217:80.0 219:147.0 231:35.0 247:413.0 272:21.0 288:116.0 289:52.0 294:25.0 297:37.0 317:44.0 325:37.0 331:38.0 365:24.0 429:425.0 430:6144.0 431:3148.0 432:804.0 433:229.0 472:461.0 473:224.0 474:53.0 481:43.0
thymine	420133	255	C00178	1135	RWQNBRDOKXIBIV-UHFFFAOYSA-N	85:666.0 86:403.0 87:19.0 88:154.0 89:59.0 93:39.0 95:146.0 96:167.0 97:1054.0 98:449.0 99:544.0 100:1474.0 101:116.0 102:23.0 105:17.0 106:562.0 107:491.0 108:82.0 109:39.0 110:831.0 111:563.0 112:311.0 113:8547.0 114:897.0 115:368.0 117:358.0 118:32.0 119:29.0 120:1384.0 121:49.0 123:97.0 124:39.0 125:126.0 126:53.0 127:157.0 129:12.0 130:638.0 131:1043.0 132:150.0 133:491.0 134:105.0 136:32.0 138:12.0 139:141.0 140:1749.0 141:240.0 142:107.0 143:162.0 144:100.0 147:5740.0 148:594.0 149:415.0 152:10.0 153:11.0 154:136.0 155:15.0 156:31.0 157:56.0 158:473.0 159:80.0 162:1.0 164:9.0 165:68.0 166:8.0 167:5.0 169:168.0 170:43.0 174:40.0 181:25.0 182:69.0 183:140.0 184:14.0 185:494.0 186:52.0 196:36.0 197:113.0 198:63.0 199:102.0 211:28.0 225:19.0 228:69.0 239:594.0 240:139.0 241:57.0 242:35.0 254:3.0 255:9015.0 256:2108.0 257:800.0 258:145.0 264:10.0 269:50.0 270:2470.0 271:527.0 272:190.0 274:6.0 275:15.0 287:8.0 297:2.0 301:14.0 303:21.0 312:7.0 328:24.0 332:12.0 335:6.0 338:35.0 341:11.0 349:7.0 363:15.0 368:1.0 391:11.0 396:8.0 410:14.0 413:7.0 434:6.0 442:16.0 452:7.0 455:8.0 458:10.0 465:43.0 467:21.0 494:23.0 495:14.0 499:2.0
thymidine	349402	170	C00214	5789	IQFYYKKMVGJFEH-XLPZGREQSA-N	85:2128.0 86:315.0 87:993.0 88:296.0 89:761.0 90:170.0 91:199.0 93:88.0 94:143.0 95:637.0 96:198.0 97:555.0 98:401.0 99:2720.0 100:964.0 101:6820.0 102:681.0 103:10367.0 104:790.0 105:668.0 109:307.0 111:3809.0 112:435.0 113:4473.0 114:564.0 115:1105.0 116:667.0 117:787.0 118:65.0 119:288.0 124:34.0 125:1815.0 126:288.0 127:3843.0 128:439.0 129:3217.0 130:471.0 131:1443.0 132:211.0 133:2376.0 134:328.0 137:202.0 138:28.0 139:81.0 140:63.0 141:578.0 142:1137.0 143:1994.0 144:213.0 145:97.0 146:99.0 147:9723.0 148:1575.0 149:989.0 150:116.0 151:217.0 153:123.0 154:65.0 155:21288.0 156:3228.0 157:3465.0 158:336.0 159:26.0 161:30.0 167:99.0 169:20431.0 170:21917.0 171:3726.0 172:658.0 173:100.0 174:38.0 175:26.0 177:61.0 178:40.0 179:63.0 185:18.0 189:271.0 201:39.0 203:35.0 204:21.0 215:125.0 216:35.0 217:534.0 218:131.0 219:36.0 223:17.0 224:22.0 229:15.0 230:116.0 231:33.0 232:32.0 235:36.0 236:26.0 237:15.0 238:22.0 240:70.0 242:34.0 243:22.0 244:46.0 245:130.0 246:48.0 248:23.0 249:30.0 250:18.0 251:33.0 252:29.0 253:36.0 254:24.0 257:21.0 259:48.0 260:45.0 265:29.0 266:27.0 268:35.0 269:61.0 270:22.0 275:28.0 277:19.0 279:25.0 281:41.0 286:23.0 289:23.0 290:15.0 295:13.0 305:33.0 307:25.0 308:34.0 309:25.0 318:37.0 322:16.0 325:13.0 328:29.0 332:29.0 334:39.0 336:14.0 346:19.0 349:25.0 350:19.0 352:22.0 353:31.0 354:24.0 357:17.0 360:15.0 361:19.0 362:26.0 363:27.0 364:20.0 367:17.0 368:19.0 399:14.0 406:13.0 411:19.0 428:20.0 436:23.0 445:23.0 450:31.0 460:19.0 461:17.0 466:26.0 470:13.0 472:25.0 476:17.0 478:39.0 479:14.0 486:27.0 494:14.0 495:28.0 496:34.0 499:18.0
threonine	408777	218	C00188	6288	AYFVYJQAPQTCCC-GBXIJSLDSA-N	85:3292.0 86:8314.0 87:9239.0 88:2146.0 89:1384.0 90:306.0 91:153.0 92:315.0 94:182.0 97:494.0 98:2338.0 100:29753.0 101:59367.0 102:12275.0 103:7014.0 104:972.0 105:1395.0 108:157.0 109:69.0 110:316.0 112:1534.0 113:915.0 114:5652.0 115:7842.0 116:2291.0 117:82641.0 118:9093.0 119:5575.0 120:42.0 121:295.0 122:99.0 125:29.0 128:17938.0 129:15821.0 130:16106.0 131:15835.0 132:12042.0 133:17512.0 134:3015.0 135:1861.0 136:223.0 139:106.0 141:125.0 142:589.0 143:453.0 144:1957.0 145:997.0 147:35599.0 148:6204.0 149:4547.0 150:415.0 151:404.0 153:72.0 156:188.0 157:440.0 158:2185.0 159:3215.0 160:1970.0 161:779.0 162:374.0 163:463.0 164:255.0 165:120.0 166:108.0 167:57.0 168:61.0 169:104.0 171:333.0 172:911.0 173:493.0 174:1437.0 175:500.0 176:861.0 177:1275.0 178:302.0 179:185.0 181:100.0 182:96.0 183:89.0 186:1460.0 187:457.0 188:670.0 189:592.0 191:1714.0 192:374.0 194:110.0 195:114.0 196:84.0 198:53.0 199:66.0 200:194.0 202:5773.0 203:7957.0 204:3261.0 205:1235.0 207:51.0 211:50.0 213:11.0 214:200.0 216:242.0 217:633.0 218:41522.0 219:49819.0 220:12103.0 221:5405.0 222:443.0 223:303.0 229:18.0 230:425.0 231:154.0 232:614.0 233:218.0 236:92.0 241:63.0 244:68.0 246:145.0 248:487.0 249:159.0 250:20.0 265:73.0 277:125.0 289:65.0 290:59.0 291:9404.0 292:7839.0 293:3479.0 294:896.0 295:353.0 296:95.0 316:28.0 320:1612.0 321:576.0 322:290.0 323:128.0 356:26.0 385:31.0 406:34.0 410:23.0 424:28.0
threonic acid	497572	292	C01620	5460407	JPIJQSOTBSSVTP-STHAYSLISA-N	86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0
threitol	467595	217	C16884	169019	UNXHWFMMPAWVPI-QWWZWVQMSA-N	85:123.0 86:39.0 87:235.0 88:92.0 89:794.0 91:41.0 92:65.0 93:48.0 94:22.0 97:38.0 101:1040.0 102:87.0 103:5119.0 104:409.0 105:302.0 106:38.0 112:26.0 113:47.0 114:17.0 115:225.0 116:875.0 117:3651.0 118:353.0 119:290.0 129:736.0 131:620.0 132:62.0 133:1389.0 134:137.0 135:41.0 143:141.0 145:31.0 147:6122.0 148:886.0 149:553.0 151:42.0 165:22.0 175:40.0 189:971.0 190:191.0 191:521.0 192:94.0 193:50.0 203:49.0 204:764.0 205:1338.0 206:227.0 207:116.0 217:3062.0 218:559.0 219:240.0 221:100.0 228:32.0 231:35.0 248:15.0 275:28.0 276:19.0 277:75.0 284:38.0 286:26.0 293:89.0 305:72.0 307:173.0 309:24.0 316:17.0 322:20.0 329:14.0 331:22.0 337:12.0 342:14.0 344:27.0 351:22.0 386:19.0 409:16.0 411:17.0 421:15.0 452:20.0 481:25.0
taurine	556690	326	C00245	1123	XOAAWQZATWQOTB-UHFFFAOYSA-N	86:2130.0 87:334.0 88:217.0 89:78.0 92:47.0 93:57.0 97:88.0 98:93.0 99:119.0 100:4174.0 101:454.0 102:217.0 103:217.0 107:36.0 108:25.0 109:19.0 112:58.0 113:180.0 114:847.0 115:350.0 116:363.0 117:448.0 118:82.0 119:207.0 120:64.0 121:24.0 122:20.0 123:74.0 125:29.0 126:59.0 127:101.0 128:32.0 129:92.0 130:2016.0 131:964.0 132:316.0 133:2858.0 134:422.0 135:269.0 139:20.0 143:41.0 144:51.0 146:193.0 147:7511.0 148:1222.0 149:634.0 150:83.0 152:70.0 153:97.0 154:40.0 155:20.0 158:77.0 160:649.0 161:109.0 162:69.0 163:22.0 165:17.0 170:31.0 172:580.0 173:127.0 174:2470.0 175:412.0 176:155.0 186:17.0 187:44.0 188:1140.0 189:242.0 190:113.0 195:65.0 196:49.0 201:14.0 204:34.0 205:41.0 210:25.0 211:131.0 213:21.0 215:13.0 225:650.0 226:79.0 227:83.0 231:21.0 238:473.0 239:70.0 240:60.0 242:22.0 247:16.0 248:196.0 251:14.0 252:22.0 254:26.0 255:36.0 261:27.0 262:16.0 267:15.0 269:24.0 275:18.0 277:16.0 279:37.0 281:26.0 284:17.0 286:27.0 290:13.0 292:32.0 296:32.0 297:39.0 299:14.0 301:14.0 302:16.0 303:39.0 305:31.0 306:16.0 307:15.0 308:21.0 309:22.0 318:18.0 321:22.0 323:12.0 325:86.0 326:2877.0 327:829.0 328:461.0 329:136.0 330:55.0 332:28.0 334:21.0 335:26.0 336:17.0 337:18.0 342:21.0 343:20.0 347:20.0 354:21.0 355:21.0 356:29.0 363:14.0 364:21.0 369:26.0 371:23.0 372:21.0 376:25.0 378:19.0 379:27.0 380:29.0 381:28.0 382:22.0 385:29.0 387:25.0 388:29.0 391:31.0 392:22.0 394:22.0 395:29.0 396:27.0 397:31.0 401:24.0 403:34.0 404:22.0 405:30.0 406:26.0 407:29.0 408:18.0 416:33.0 417:19.0 418:30.0 420:28.0 421:13.0 423:14.0 426:21.0 427:25.0 428:41.0 429:19.0 430:31.0 433:26.0 435:13.0 436:18.0 438:25.0 439:14.0 440:31.0 441:20.0 442:17.0 445:26.0 447:37.0 451:16.0 453:31.0 454:17.0 456:20.0 457:25.0 458:18.0 459:17.0 461:20.0 462:23.0 463:23.0 464:25.0 465:27.0 467:15.0 468:15.0 469:22.0 472:31.0 474:25.0 477:18.0 481:30.0 483:34.0 485:41.0 486:14.0 490:19.0 491:27.0 492:16.0
tagatose	629499	307				85:133.0 86:55.0 87:181.0 88:142.0 89:1043.0 90:163.0 91:49.0 93:67.0 94:44.0 95:37.0 97:94.0 99:85.0 100:189.0 101:225.0 102:181.0 103:8537.0 104:667.0 105:333.0 110:48.0 111:51.0 113:101.0 114:171.0 115:84.0 116:83.0 117:859.0 118:198.0 119:156.0 121:53.0 122:25.0 124:29.0 125:33.0 126:180.0 127:241.0 128:109.0 129:613.0 130:159.0 131:239.0 133:1163.0 134:285.0 135:74.0 138:28.0 139:22.0 142:70.0 143:135.0 144:57.0 146:28.0 147:2507.0 148:712.0 149:454.0 150:25.0 151:28.0 152:32.0 158:66.0 159:43.0 160:101.0 162:29.0 163:48.0 164:21.0 165:19.0 168:29.0 169:33.0 172:131.0 173:144.0 174:43.0 175:92.0 177:42.0 181:34.0 182:20.0 183:19.0 187:22.0 189:650.0 190:136.0 191:182.0 192:46.0 193:38.0 194:38.0 195:39.0 196:39.0 197:53.0 198:46.0 199:61.0 200:32.0 201:54.0 202:57.0 203:21.0 204:138.0 205:313.0 206:47.0 208:46.0 210:55.0 211:31.0 212:42.0 213:21.0 214:52.0 215:25.0 216:52.0 217:3081.0 218:560.0 219:228.0 220:45.0 221:81.0 222:26.0 223:58.0 224:52.0 225:28.0 227:26.0 229:26.0 230:56.0 232:28.0 233:45.0 234:29.0 236:43.0 237:37.0 239:20.0 241:27.0 244:113.0 246:30.0 247:40.0 248:25.0 249:44.0 250:67.0 252:31.0 254:39.0 255:30.0 256:36.0 259:13.0 261:25.0 262:28.0 263:35.0 265:63.0 272:20.0 275:28.0 276:56.0 277:203.0 278:132.0 280:35.0 281:29.0 282:56.0 284:46.0 285:14.0 290:36.0 291:41.0 293:20.0 294:36.0 295:19.0 296:43.0 299:20.0 300:15.0 301:17.0 306:16.0 307:634.0 308:245.0 309:132.0 310:54.0 313:32.0 314:63.0 315:27.0 316:46.0 318:19.0 319:26.0 320:45.0 321:16.0 322:23.0 323:33.0 325:39.0 326:44.0 327:44.0 328:48.0 331:16.0 332:26.0 333:29.0 335:52.0 336:25.0 337:23.0 338:32.0 340:43.0 342:31.0 344:28.0 346:13.0 348:24.0 349:31.0 351:20.0 353:43.0 355:32.0 359:27.0 360:41.0 361:22.0 362:26.0 364:113.0 365:31.0 366:46.0 367:33.0 371:47.0 373:37.0 375:18.0 379:21.0 381:21.0 382:16.0 383:32.0 384:41.0 385:39.0 386:25.0 387:28.0 389:17.0 391:15.0 395:31.0 401:42.0 402:23.0 404:22.0 407:16.0 408:16.0 410:28.0 413:29.0 416:27.0 421:13.0 422:15.0 423:19.0 424:19.0 427:22.0 434:46.0 435:15.0 437:23.0 439:17.0 442:29.0 445:33.0 447:21.0 449:17.0 450:27.0 451:41.0 455:31.0 457:36.0 460:49.0 462:38.0 463:32.0 465:42.0 471:17.0 475:30.0 477:25.0 479:28.0 480:33.0 483:35.0 484:21.0 485:47.0 489:21.0 492:29.0 493:31.0 494:56.0 495:24.0 496:13.0 497:27.0 499:28.0 500:41.0
sucrose	918352	361	C00089	5988	CZMRCDWAGMRECN-UGDNZRGBSA-N	87:1.0 89:322.0 101:230.0 103:3302.0 104:209.0 105:117.0 109:73.0 115:96.0 116:98.0 117:967.0 118:8.0 119:15.0 129:2403.0 130:183.0 131:488.0 132:5.0 133:831.0 134:4.0 139:1.0 142:3.0 143:335.0 144:86.0 145:114.0 147:3487.0 148:500.0 149:412.0 151:14.0 157:316.0 158:40.0 159:56.0 163:54.0 169:1579.0 170:193.0 171:113.0 173:84.0 175:11.0 178:19.0 181:25.0 182:9.0 183:85.0 184:26.0 187:6.0 189:510.0 190:90.0 191:450.0 192:26.0 193:21.0 197:1.0 201:11.0 203:144.0 204:397.0 205:265.0 207:45.0 208:25.0 215:15.0 216:15.0 217:2439.0 218:676.0 219:199.0 220:20.0 221:51.0 222:28.0 229:48.0 230:145.0 231:147.0 232:7.0 234:33.0 235:13.0 238:5.0 243:656.0 244:139.0 245:121.0 246:31.0 248:14.0 254:4.0 257:180.0 259:55.0 260:4.0 263:14.0 270:16.0 271:673.0 272:136.0 273:115.0 274:30.0 291:45.0 293:13.0 294:7.0 303:13.0 304:1.0 317:25.0 319:127.0 320:46.0 321:9.0 331:3.0 332:52.0 345:9.0 346:8.0 347:31.0 360:218.0 361:2879.0 362:1157.0 363:535.0 364:90.0 368:4.0 381:5.0 436:28.0 437:237.0 438:81.0 439:77.0 451:136.0 452:78.0 453:7.0
succinic acid	370608	247	C00042	1110	KDYFGRWQOYBRFD-UHFFFAOYSA-N	85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 196:30.0 197:56.0 198:26.0 199:30.0 200:30.0 201:196.0 203:159.0 204:37.0 206:23.0 207:41.0 211:17.0 213:36.0 215:182.0 216:174.0 217:94.0 218:309.0 219:42.0 222:28.0 226:18.0 227:23.0 228:28.0 229:19.0 230:28.0 232:16.0 238:26.0 239:16.0 241:38.0 247:3158.0 248:569.0 249:300.0 250:51.0 251:19.0 256:27.0 259:27.0 261:22.0 262:125.0 264:21.0 267:16.0 268:26.0 270:40.0 272:27.0 278:17.0 279:22.0 280:30.0 281:24.0 284:17.0 287:32.0 288:30.0 290:15.0 291:41.0 292:17.0 296:35.0 308:33.0 310:34.0 313:21.0 314:21.0 315:31.0 316:19.0 325:17.0 326:25.0 327:27.0 330:16.0 331:42.0 332:30.0 335:24.0 336:43.0 340:21.0 343:20.0 346:33.0 347:17.0 348:25.0 350:19.0 351:37.0 352:12.0 356:18.0 364:14.0 369:21.0 371:31.0 372:19.0 374:22.0 375:30.0 376:30.0 378:35.0 379:27.0 383:18.0 387:27.0 390:29.0 391:23.0 392:35.0 397:22.0 398:19.0 399:29.0 400:18.0 406:42.0 409:21.0 410:28.0 413:25.0 414:24.0 415:21.0 416:38.0 417:29.0 418:32.0 419:21.0 420:31.0 421:30.0 422:30.0 423:25.0 424:23.0 425:34.0 426:40.0 429:39.0 431:46.0 432:24.0 434:16.0 435:25.0 436:33.0 437:38.0 438:22.0 439:22.0 440:48.0 441:38.0 442:22.0 443:17.0 444:21.0 445:21.0 446:26.0 447:37.0 448:35.0 449:35.0 450:39.0 451:42.0 453:18.0 455:31.0 457:23.0 458:15.0 459:29.0 461:35.0 462:44.0 463:35.0 464:45.0 465:17.0 466:21.0 468:12.0 469:28.0 472:32.0 473:28.0 477:34.0 478:48.0 480:18.0 484:37.0 486:44.0 488:18.0 489:42.0 490:26.0 491:39.0 492:25.0 493:16.0 494:16.0 496:19.0 497:17.0 499:27.0
stearic acid	787622	117	C01530	5281	QIQXTHQIDYTFRH-UHFFFAOYSA-N	85:4191.0 86:1569.0 87:1271.0 88:840.0 89:3341.0 90:339.0 91:1247.0 92:198.0 93:2558.0 94:311.0 95:7043.0 96:882.0 97:6832.0 98:5171.0 99:2925.0 100:405.0 101:1507.0 102:583.0 103:508.0 104:58.0 105:3188.0 106:306.0 107:1125.0 108:164.0 109:2130.0 110:377.0 111:3168.0 112:1361.0 113:512.0 114:158.0 115:1020.0 116:7267.0 117:126653.0 118:11937.0 119:4908.0 120:246.0 121:958.0 122:149.0 123:575.0 124:147.0 125:666.0 126:415.0 127:697.0 128:532.0 129:56778.0 130:7031.0 131:18263.0 132:45805.0 133:9677.0 134:1780.0 135:885.0 136:135.0 137:217.0 138:127.0 139:357.0 140:171.0 141:299.0 142:228.0 143:4038.0 144:541.0 145:27042.0 146:3353.0 147:1102.0 149:168.0 153:150.0 154:324.0 155:367.0 156:77.0 157:1003.0 158:210.0 159:2327.0 160:316.0 161:100.0 162:21.0 163:126.0 167:179.0 168:163.0 169:39.0 170:39.0 171:1933.0 172:324.0 173:547.0 174:348.0 175:66.0 181:175.0 182:62.0 183:67.0 185:2857.0 186:450.0 187:1684.0 188:555.0 189:137.0 193:32.0 195:80.0 199:574.0 200:167.0 201:4684.0 202:727.0 203:171.0 204:30.0 205:26.0 208:27.0 209:84.0 210:132.0 211:53.0 212:21.0 213:548.0 214:123.0 215:604.0 216:130.0 217:63.0 218:32.0 219:59.0 220:41.0 223:267.0 224:47.0 226:24.0 227:613.0 228:154.0 229:217.0 230:96.0 231:37.0 235:40.0 237:91.0 239:28.0 240:27.0 241:660.0 242:183.0 243:514.0 244:216.0 246:26.0 249:19.0 255:363.0 256:97.0 257:916.0 258:226.0 259:59.0 260:25.0 261:31.0 265:29.0 267:25.0 269:151.0 270:23.0 271:336.0 272:128.0 273:38.0 277:28.0 283:144.0 284:58.0 285:135.0 286:40.0 287:36.0 297:744.0 298:287.0 299:297.0 300:86.0 301:31.0 306:25.0 309:39.0 310:41.0 311:122.0 312:95.0 313:776.0 314:252.0 315:107.0 322:14.0 325:52.0 327:116.0 331:32.0 340:708.0 341:11795.0 342:4029.0 343:984.0 344:173.0 346:19.0 356:1056.0 357:347.0 358:130.0 363:31.0 365:20.0 366:14.0 378:28.0 387:12.0 391:12.0 393:18.0 396:30.0 399:28.0 408:16.0 411:23.0 417:13.0 419:19.0 429:26.0 431:40.0 434:17.0 435:25.0 442:26.0 444:38.0 459:20.0 470:30.0 498:17.0 500:21.0
squalene	976237	95	C00751	638072	YYGNTYWPHWGJRM-AAJYLUCBSA-N	85:30.0 86:24.0 89:29.0 91:1210.0 92:419.0 93:2657.0 94:934.0 95:3637.0 96:426.0 97:225.0 105:675.0 106:136.0 107:1531.0 108:365.0 109:1353.0 110:180.0 111:108.0 112:7.0 115:78.0 116:94.0 117:38.0 118:27.0 119:622.0 120:164.0 121:1823.0 122:370.0 123:1104.0 124:151.0 125:39.0 128:103.0 129:12.0 131:224.0 132:45.0 133:266.0 134:264.0 135:782.0 136:1304.0 137:1202.0 138:116.0 139:4.0 140:15.0 141:17.0 142:2.0 144:84.0 145:52.0 147:168.0 148:33.0 149:745.0 150:122.0 151:59.0 152:15.0 153:16.0 154:15.0 158:4.0 159:86.0 161:201.0 162:91.0 163:152.0 164:36.0 173:54.0 175:184.0 176:20.0 177:98.0 181:2.0 186:3.0 188:10.0 189:159.0 190:55.0 191:91.0 192:101.0 193:34.0 195:2.0 198:32.0 201:11.0 203:119.0 204:97.0 205:16.0 206:1.0 207:105.0 208:16.0 215:34.0 216:11.0 217:60.0 218:30.0 219:3.0 220:13.0 223:11.0 225:3.0 227:5.0 231:54.0 234:13.0 245:6.0 248:13.0 250:13.0 251:9.0 253:20.0 256:12.0 257:24.0 261:15.0 272:10.0 273:7.0 276:2.0 290:5.0 291:4.0 292:4.0 293:1.0 294:1.0 296:6.0 308:5.0 312:2.0 316:14.0 326:4.0 328:12.0 331:2.0 338:26.0 341:25.0 343:11.0 347:16.0 353:8.0 355:22.0 356:6.0 360:22.0 361:38.0 365:2.0 366:26.0 367:7.0 368:33.0 374:3.0 378:2.0 379:9.0 380:12.0 387:3.0 388:44.0 390:6.0 394:16.0 395:40.0 402:7.0 403:8.0 404:6.0 407:3.0 411:8.0 417:4.0 419:23.0 420:16.0 429:8.0 430:17.0 432:6.0 434:6.0 443:17.0 456:7.0 457:2.0 458:10.0 461:22.0 462:5.0 465:1.0 467:14.0 472:22.0 474:22.0 477:7.0 478:10.0 479:7.0 486:12.0 487:5.0 492:13.0 496:15.0 498:22.0 499:11.0
sorbitol	667922	217	C00794	5780	FBPFZTCFMRRESA-JGWLITMVSA-N	85:588.0 86:704.0 88:1768.0 89:8743.0 90:652.0 91:1094.0 92:168.0 93:127.0 94:89.0 97:2807.0 98:1048.0 99:1610.0 100:506.0 101:5089.0 102:848.0 103:48732.0 104:4923.0 105:2703.0 106:215.0 109:509.0 110:185.0 111:1108.0 112:146.0 113:1262.0 114:181.0 115:2342.0 116:957.0 117:28648.0 118:2694.0 119:2266.0 120:260.0 121:427.0 123:238.0 124:184.0 125:365.0 126:341.0 127:1107.0 129:20376.0 130:3176.0 131:6565.0 132:1009.0 133:14598.0 134:2015.0 135:966.0 136:167.0 137:208.0 138:235.0 139:205.0 140:167.0 141:605.0 142:358.0 143:4717.0 144:494.0 145:966.0 146:281.0 147:69563.0 148:12235.0 149:8372.0 150:559.0 151:534.0 152:185.0 153:407.0 155:923.0 156:304.0 157:13835.0 158:1728.0 159:920.0 161:501.0 162:120.0 163:999.0 164:235.0 165:86.0 166:123.0 167:268.0 168:107.0 169:761.0 170:173.0 172:59.0 173:380.0 174:229.0 175:1331.0 176:290.0 177:778.0 178:211.0 183:1324.0 184:244.0 186:387.0 187:238.0 188:87.0 189:6785.0 190:1762.0 191:6067.0 192:1019.0 193:563.0 194:164.0 195:154.0 196:204.0 197:95.0 198:56.0 200:106.0 201:445.0 202:197.0 203:793.0 204:6829.0 205:30832.0 206:5855.0 207:3196.0 208:471.0 209:153.0 210:40.0 211:37.0 212:28.0 213:336.0 214:403.0 215:418.0 216:171.0 217:30221.0 218:6026.0 219:2710.0 220:460.0 221:1707.0 222:417.0 223:241.0 224:82.0 225:94.0 226:83.0 227:1058.0 228:409.0 229:3000.0 230:905.0 231:2575.0 232:620.0 233:270.0 234:69.0 235:69.0 236:62.0 237:122.0 239:317.0 240:318.0 241:178.0 242:316.0 243:412.0 244:135.0 245:133.0 246:126.0 247:218.0 248:85.0 249:75.0 250:64.0 251:63.0 253:67.0 254:72.0 255:1017.0 256:263.0 257:354.0 258:82.0 259:521.0 260:163.0 261:126.0 262:65.0 263:70.0 264:61.0 265:325.0 266:101.0 267:63.0 268:50.0 269:86.0 271:111.0 273:195.0 275:61.0 276:70.0 277:1234.0 278:623.0 279:305.0 280:104.0 281:69.0 282:43.0 283:21.0 284:36.0 285:18.0 286:35.0 287:39.0 288:63.0 289:50.0 290:54.0 291:1018.0 292:374.0 293:163.0 294:88.0 295:48.0 300:16.0 301:31.0 302:19.0 303:47.0 304:49.0 305:1109.0 306:642.0 307:4062.0 308:1131.0 309:560.0 310:90.0 311:52.0 312:25.0 313:36.0 314:39.0 315:42.0 316:32.0 317:107.0 318:352.0 319:18662.0 320:5651.0 321:2474.0 322:481.0 323:149.0 324:44.0 325:19.0 327:22.0 328:35.0 329:112.0 330:62.0 331:1172.0 332:446.0 333:431.0 334:116.0 335:81.0 337:43.0 338:30.0 342:26.0 343:33.0 344:64.0 345:683.0 346:270.0 347:141.0 348:36.0 349:61.0 350:40.0 351:40.0 352:42.0 353:41.0 354:21.0 355:31.0 356:24.0 358:32.0 359:31.0 360:25.0 361:33.0 362:47.0 363:23.0 365:32.0 366:38.0 367:33.0 368:20.0 369:26.0 372:27.0 374:26.0 376:42.0 377:27.0 378:58.0 379:23.0 381:23.0 382:13.0 383:32.0 385:21.0 387:30.0 389:27.0 391:39.0 392:28.0 393:33.0 394:29.0 395:44.0 396:29.0 398:19.0 399:43.0 401:22.0 402:26.0 404:42.0 405:26.0 406:45.0 407:36.0 408:28.0 409:106.0 410:66.0 411:21.0 416:34.0 418:29.0 419:206.0 420:150.0 421:397.0 422:176.0 423:87.0 424:32.0 425:25.0 426:23.0 427:35.0 428:32.0 429:32.0 430:32.0 431:47.0 432:21.0 433:16.0 434:77.0 435:32.0 439:50.0 440:28.0 441:33.0 442:17.0 447:26.0 448:30.0 450:31.0 451:24.0 452:26.0 453:37.0 455:23.0 456:21.0 457:23.0 458:30.0 459:25.0 462:51.0 465:23.0 467:30.0 468:36.0 469:35.0 470:39.0 473:19.0 474:32.0 475:34.0 476:25.0 477:35.0 478:30.0 479:47.0 480:38.0 481:46.0 483:17.0 484:30.0 485:41.0 486:40.0 487:20.0 489:45.0 491:46.0 496:29.0 497:32.0 498:13.0 500:18.0
sophorose	965726	307	C08250	441432	HIWPGCMGAMJNRG-BTLHAWITSA-N	85:151.0 86:519.0 87:288.0 88:271.0 89:4723.0 90:522.0 97:108.0 98:103.0 99:405.0 100:1535.0 101:1642.0 102:691.0 103:27499.0 104:2545.0 105:1508.0 106:130.0 108:1.0 109:574.0 110:112.0 111:141.0 112:249.0 113:203.0 114:318.0 115:670.0 116:1151.0 117:9467.0 118:1055.0 119:812.0 124:39.0 126:395.0 127:497.0 128:415.0 129:10332.0 130:1317.0 131:2651.0 132:350.0 133:5084.0 134:685.0 135:521.0 137:21.0 138:60.0 139:67.0 140:144.0 142:1542.0 143:1691.0 144:554.0 145:569.0 146:177.0 147:25620.0 148:4358.0 149:3047.0 150:228.0 151:17.0 152:78.0 153:188.0 154:121.0 155:930.0 156:459.0 157:5735.0 158:1872.0 159:696.0 160:793.0 161:1325.0 162:324.0 163:490.0 164:100.0 167:100.0 168:136.0 169:3332.0 170:775.0 171:312.0 172:232.0 173:3879.0 174:2577.0 175:948.0 176:170.0 177:406.0 178:70.0 180:79.0 182:73.0 183:151.0 184:66.0 185:182.0 186:196.0 187:638.0 188:65.0 189:2811.0 190:977.0 191:6435.0 192:1275.0 193:598.0 194:183.0 198:193.0 199:164.0 200:174.0 201:67.0 202:127.0 203:798.0 204:9704.0 205:10577.0 206:2405.0 207:756.0 208:101.0 210:117.0 213:31.0 214:153.0 215:442.0 216:490.0 217:14192.0 218:3707.0 219:1521.0 220:274.0 221:905.0 222:181.0 223:120.0 224:54.0 225:34.0 228:157.0 229:1377.0 230:537.0 231:715.0 232:176.0 233:990.0 234:114.0 235:5.0 236:19.0 238:12.0 240:75.0 241:238.0 242:98.0 243:1417.0 244:2174.0 245:813.0 246:1716.0 247:390.0 248:158.0 249:9.0 250:114.0 251:52.0 252:57.0 254:88.0 256:142.0 257:263.0 258:112.0 259:373.0 260:134.0 261:38.0 262:137.0 263:53.0 264:85.0 265:164.0 269:320.0 270:216.0 271:1399.0 272:182.0 273:224.0 274:1132.0 275:270.0 276:171.0 277:492.0 278:191.0 280:4.0 281:253.0 287:33.0 289:72.0 291:399.0 292:151.0 293:185.0 298:10.0 300:457.0 301:100.0 302:129.0 303:51.0 304:74.0 305:694.0 306:391.0 307:4697.0 308:1432.0 309:574.0 310:59.0 311:22.0 312:4.0 317:138.0 318:357.0 319:13393.0 320:4309.0 321:2065.0 322:408.0 323:104.0 324:104.0 327:33.0 331:417.0 332:61.0 333:139.0 334:59.0 337:12.0 339:3.0 340:6.0 341:52.0 345:85.0 346:95.0 348:57.0 353:28.0 359:66.0 360:325.0 361:4845.0 362:1870.0 363:952.0 364:284.0 365:131.0 366:58.0 377:9.0 381:2.0 389:6.0 390:410.0 391:230.0 392:115.0 393:70.0 409:49.0 410:4.0 412:3.0 417:41.0 418:1.0 433:2.0 436:40.0 450:31.0 451:96.0 469:4.0 472:2.0 479:31.0 480:353.0 481:205.0 482:2.0 483:28.0
sinapinic acid	788416	338	C20448	80642	PCSKKIUURRTAEM-UHFFFAOYSA-N	85:149.0 86:82.0 88:11.0 89:1714.0 90:180.0 91:795.0 92:279.0 95:109.0 96:25.0 97:76.0 98:125.0 99:254.0 100:79.0 102:188.0 103:397.0 104:203.0 105:264.0 106:126.0 108:57.0 109:148.0 111:161.0 113:90.0 114:48.0 115:608.0 116:321.0 117:1024.0 118:36.0 119:866.0 120:415.0 121:184.0 122:33.0 124:61.0 128:148.0 130:314.0 131:511.0 132:760.0 133:614.0 134:157.0 135:828.0 136:157.0 137:119.0 138:20.0 139:6.0 140:3.0 142:2.0 143:112.0 144:118.0 145:258.0 146:45.0 149:160.0 150:64.0 151:168.0 152:2.0 153:54.0 154:240.0 155:27.0 157:98.0 158:3.0 159:84.0 160:267.0 161:712.0 162:525.0 163:526.0 164:71.0 165:60.0 166:83.0 167:81.0 169:596.0 170:73.0 172:6.0 173:184.0 174:134.0 175:1136.0 176:437.0 177:1234.0 178:375.0 179:245.0 180:40.0 181:33.0 183:4.0 184:43.0 185:6.0 186:21.0 187:103.0 188:99.0 189:195.0 190:528.0 191:651.0 192:201.0 193:168.0 194:67.0 195:39.0 196:63.0 197:37.0 199:41.0 201:117.0 202:43.0 203:428.0 204:452.0 205:807.0 206:716.0 207:204.0 208:121.0 209:725.0 210:131.0 211:15.0 212:26.0 215:28.0 216:7.0 217:61.0 218:830.0 219:834.0 220:815.0 221:443.0 222:502.0 223:77.0 224:74.0 225:22.0 227:11.0 231:61.0 232:110.0 233:271.0 234:368.0 235:242.0 236:137.0 237:15.0 239:90.0 240:24.0 242:11.0 244:19.0 247:228.0 248:359.0 249:1730.0 250:372.0 251:197.0 252:71.0 256:8.0 258:3.0 261:13.0 262:52.0 263:253.0 264:274.0 265:53.0 266:99.0 267:18.0 273:3.0 277:65.0 278:72.0 279:1560.0 280:420.0 281:162.0 282:13.0 284:24.0 291:44.0 292:2.0 293:135.0 294:114.0 295:38.0 296:3.0 304:2.0 305:11.0 307:40.0 308:11.0 309:202.0 310:117.0 311:48.0 312:31.0 313:15.0 314:18.0 317:12.0 323:2075.0 324:791.0 325:234.0 326:25.0 327:77.0 330:74.0 332:1.0 333:2.0 335:25.0 337:94.0 338:5122.0 339:1843.0 340:798.0 341:41.0 342:10.0 345:17.0 346:3.0 347:39.0 349:11.0 352:15.0 353:2353.0 354:800.0 355:288.0 356:69.0 357:29.0 360:15.0 361:22.0 362:10.0 367:101.0 368:3422.0 369:958.0 370:419.0 371:33.0 372:53.0 373:4.0 375:15.0 390:6.0 394:32.0 400:37.0 405:22.0 422:47.0 439:13.0 459:26.0 468:6.0 480:16.0 487:2.0 494:6.0
shikimic acid	611100	204	C00493	8742	JXOHGGNKMLTUBP-HSUXUTPPSA-N	85:149.0 87:51.0 89:152.0 90:30.0 91:290.0 92:189.0 93:498.0 94:99.0 95:323.0 96:150.0 97:191.0 98:58.0 99:248.0 100:45.0 101:676.0 103:796.0 104:122.0 105:435.0 107:157.0 108:97.0 109:114.0 111:293.0 112:57.0 113:62.0 114:60.0 115:150.0 116:435.0 117:504.0 118:76.0 119:240.0 121:261.0 122:62.0 123:242.0 125:205.0 126:81.0 128:58.0 131:777.0 132:71.0 133:2652.0 134:351.0 135:280.0 137:3.0 138:27.0 139:53.0 141:337.0 143:44.0 145:48.0 147:8875.0 148:1647.0 149:602.0 150:80.0 151:285.0 152:59.0 153:181.0 155:91.0 156:46.0 157:116.0 158:43.0 159:33.0 160:9.0 161:39.0 162:32.0 163:116.0 165:215.0 166:127.0 167:599.0 168:106.0 169:196.0 171:62.0 172:26.0 173:54.0 175:61.0 176:31.0 177:163.0 178:60.0 179:111.0 180:223.0 181:366.0 182:162.0 183:142.0 184:73.0 186:26.0 187:56.0 188:14.0 189:1393.0 190:353.0 191:657.0 192:158.0 193:561.0 194:120.0 195:371.0 196:78.0 197:95.0 199:52.0 200:56.0 204:20604.0 205:3409.0 206:1363.0 207:196.0 208:27.0 209:125.0 210:59.0 211:53.0 212:47.0 213:51.0 215:124.0 217:149.0 218:42.0 219:28.0 220:23.0 221:162.0 222:35.0 223:167.0 224:85.0 225:38.0 226:40.0 227:71.0 229:99.0 230:56.0 232:85.0 233:38.0 237:43.0 238:16.0 239:162.0 240:71.0 241:129.0 242:44.0 243:201.0 244:85.0 245:41.0 246:36.0 248:17.0 249:33.0 250:52.0 252:28.0 253:109.0 254:579.0 255:795.0 256:284.0 257:155.0 258:109.0 262:12.0 263:19.0 265:72.0 267:229.0 268:23.0 269:104.0 270:32.0 272:15.0 275:20.0 282:267.0 283:96.0 284:22.0 289:22.0 291:13.0 292:19.0 298:15.0 299:19.0 305:86.0 308:32.0 311:24.0 312:51.0 316:31.0 329:60.0 330:51.0 331:125.0 332:60.0 340:27.0 341:50.0 343:58.0 345:14.0 346:10.0 347:37.0 348:32.0 351:22.0 354:19.0 355:35.0 356:128.0 357:362.0 358:136.0 359:57.0 360:40.0 364:33.0 367:38.0 368:17.0 371:10.0 372:281.0 373:92.0 378:26.0 381:14.0 383:16.0 385:25.0 387:24.0 389:37.0 391:28.0 393:37.0 395:36.0 398:28.0 407:42.0 408:17.0 410:25.0 414:12.0 415:21.0 417:30.0 429:38.0 432:29.0 440:39.0 447:51.0 448:61.0 455:24.0 460:14.0 461:45.0 462:15.0 463:59.0 466:23.0 484:22.0 486:34.0 491:36.0 495:17.0 500:20.0
serine	395020	218	C00065	5951	MTCFGRXMJLQNBG-REOHCLBHSA-N	85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0
sarcosine	266344	116			FSYKKLYZXJSNPZ-UHFFFAOYSA-N	85:1534.0 86:6378.0 87:2807.0 88:1766.0 93:155.0 94:368.0 97:229.0 98:31.0 99:179.0 100:2630.0 101:1742.0 102:4649.0 103:3435.0 104:154.0 105:621.0 106:143.0 107:797.0 108:286.0 109:293.0 110:1339.0 111:29.0 112:243.0 114:1426.0 115:2161.0 116:155109.0 117:16196.0 118:5632.0 119:1259.0 120:1729.0 121:259.0 122:94.0 124:88.0 125:68.0 128:175.0 129:78.0 130:1966.0 131:2583.0 132:754.0 133:727.0 134:4404.0 136:152.0 140:656.0 141:120.0 142:50.0 143:356.0 144:1123.0 145:336.0 147:27946.0 148:831.0 149:506.0 150:220.0 161:235.0 165:85.0 169:182.0 179:45.0 184:3228.0 185:365.0 186:292.0 187:38.0 190:5032.0 191:898.0 192:371.0 193:68.0 200:132.0 204:163.0 208:48.0 218:1768.0 219:87.0 224:40.0 227:1331.0 229:119.0 242:221.0 243:25.0 267:603.0 268:71.0 307:65.0 318:44.0 337:53.0 351:65.0 352:63.0 355:330.0 367:42.0 370:54.0 409:36.0 416:51.0 422:47.0 425:35.0 427:40.0 431:42.0 451:46.0 490:78.0 492:53.0 499:38.0
ribose	553135	217	C00121	5779	HMFHBZSHGGEWLO-SOOFDHNKSA-N	85:8071.0 86:9472.0 87:11706.0 88:7002.0 89:91105.0 90:8121.0 91:4369.0 92:716.0 93:150.0 94:1908.0 95:1008.0 96:977.0 97:1171.0 98:3992.0 99:8420.0 100:38767.0 101:35431.0 102:21246.0 103:1062555.0 104:101843.0 105:73545.0 106:4592.0 107:540.0 108:433.0 109:560.0 110:342.0 111:3649.0 112:4750.0 113:10117.0 114:23592.0 115:17668.0 116:13805.0 117:109230.0 118:11975.0 119:17425.0 120:1771.0 121:1068.0 122:264.0 123:223.0 124:490.0 125:776.0 126:5174.0 127:6186.0 128:8002.0 129:97814.0 130:22694.0 131:49810.0 132:9013.0 133:126184.0 134:16740.0 135:11510.0 136:1035.0 137:500.0 138:344.0 139:493.0 140:3254.0 141:3357.0 142:9748.0 143:22182.0 144:4227.0 145:17074.0 146:3198.0 147:375117.0 148:57262.0 149:40239.0 150:4364.0 151:3292.0 152:1340.0 153:638.0 154:1442.0 155:901.0 156:2535.0 157:6798.0 158:14162.0 159:5779.0 160:88878.0 161:22083.0 162:5650.0 163:18841.0 164:2923.0 165:1841.0 166:742.0 167:788.0 168:8599.0 169:3141.0 170:3149.0 171:1006.0 172:5705.0 173:8342.0 174:13824.0 175:13239.0 176:2858.0 177:4854.0 178:983.0 179:658.0 180:226.0 181:294.0 182:780.0 183:469.0 184:1475.0 185:1038.0 186:2184.0 187:1389.0 188:1498.0 189:153465.0 190:31254.0 191:45785.0 192:7932.0 193:3678.0 194:628.0 195:210.0 196:224.0 197:244.0 198:6099.0 199:1204.0 200:4140.0 201:7215.0 202:2512.0 203:5654.0 204:34320.0 205:40466.0 206:9207.0 207:7314.0 208:1426.0 209:633.0 210:149.0 212:74.0 213:144.0 214:1492.0 215:2974.0 216:12410.0 217:452771.0 218:98512.0 219:44043.0 220:7266.0 221:9298.0 222:2680.0 223:805.0 224:547.0 226:505.0 227:230.0 228:2641.0 229:1503.0 230:2441.0 231:8395.0 232:5639.0 233:28087.0 234:10537.0 235:3493.0 236:765.0 237:380.0 238:138.0 239:4.0 240:1827.0 241:924.0 242:4523.0 243:2187.0 244:1605.0 245:628.0 246:2106.0 247:655.0 248:3408.0 249:755.0 250:373.0 251:248.0 252:219.0 253:185.0 254:241.0 255:331.0 256:3267.0 257:3399.0 258:1663.0 259:853.0 260:650.0 261:564.0 262:10720.0 263:3160.0 264:1409.0 265:884.0 266:337.0 267:347.0 268:197.0 269:249.0 270:271.0 271:264.0 272:2570.0 273:753.0 274:5826.0 275:1595.0 276:872.0 277:34584.0 278:10808.0 279:5827.0 280:1564.0 281:536.0 282:286.0 283:236.0 284:153.0 285:130.0 286:34.0 287:39.0 288:2420.0 289:726.0 290:801.0 291:3553.0 292:1079.0 293:635.0 294:186.0 295:68.0 296:25.0 298:31.0 299:4.0 301:86.0 302:522.0 303:229.0 304:371.0 305:2483.0 306:1911.0 307:136807.0 308:40304.0 309:20680.0 310:4279.0 311:1105.0 312:81.0 313:167.0 314:138.0 315:217.0 316:1467.0 317:526.0 318:724.0 319:1128.0 320:646.0 321:177.0 322:41.0 323:45.0 324:4.0 325:3.0 327:13.0 328:21.0 329:21.0 330:1832.0 331:2180.0 332:1221.0 333:603.0 334:141.0 335:15.0 336:43.0 337:24.0 339:27.0 341:17.0 342:10.0 344:19.0 345:27.0 346:252.0 347:21.0 348:14.0 349:18.0 353:35.0 354:19.0 360:8.0 361:25.0 362:2533.0 363:773.0 364:819.0 365:175.0 366:38.0 368:5.0 370:3.0 371:16.0 372:20.0 377:11.0 378:69.0 380:30.0 385:1.0 387:4.0 388:5.0 394:9.0 399:4.0 401:21.0 404:25.0 407:2.0 409:12.0 417:25.0 419:11.0 420:205.0 421:262.0 422:114.0 423:89.0 435:2.0 436:43.0 437:30.0 438:8.0 439:26.0 446:14.0 452:522.0 453:195.0 454:33.0 455:22.0 460:12.0 465:1.0 466:36.0 467:703.0 468:366.0 469:175.0 470:52.0 471:3.0 472:23.0 481:14.0 483:34.0 489:11.0 500:1.0
ribonic acid	599680	292	C01685	5460677	QXKAIJAYHKCRRA-BXXZVTAOSA-N	85:227.0 86:88.0 87:301.0 88:189.0 89:1714.0 90:165.0 92:75.0 93:53.0 98:147.0 99:481.0 100:3713.0 101:2153.0 102:4583.0 103:29677.0 104:2992.0 105:1403.0 110:143.0 111:44.0 112:63.0 113:396.0 114:93.0 115:933.0 116:854.0 117:9305.0 118:835.0 119:929.0 120:54.0 121:81.0 123:25.0 124:12.0 125:90.0 126:47.0 127:17.0 128:340.0 129:5571.0 130:3345.0 131:4080.0 132:826.0 133:8223.0 134:602.0 135:562.0 137:46.0 139:39.0 140:90.0 141:1032.0 142:367.0 143:4590.0 144:757.0 145:631.0 146:187.0 147:40238.0 148:5927.0 149:4310.0 150:456.0 151:211.0 152:3764.0 153:254.0 154:5.0 155:440.0 156:1116.0 157:2145.0 158:390.0 159:275.0 160:76.0 161:315.0 163:366.0 164:27.0 167:11.0 168:28.0 169:367.0 170:81.0 171:464.0 172:106.0 173:204.0 175:855.0 176:124.0 177:276.0 178:30.0 180:206.0 181:4.0 182:13.0 184:41.0 185:245.0 187:113.0 189:6811.0 190:1887.0 191:3135.0 192:378.0 193:214.0 194:8.0 196:26.0 199:45.0 201:322.0 202:97.0 203:463.0 204:4503.0 205:5434.0 206:1243.0 207:1278.0 208:287.0 212:19.0 215:438.0 216:90.0 217:19086.0 218:4004.0 219:2380.0 220:491.0 221:2259.0 222:441.0 223:216.0 226:21.0 228:33.0 229:322.0 230:129.0 231:533.0 232:109.0 233:105.0 234:47.0 236:5.0 241:1.0 243:59.0 244:15.0 245:275.0 246:137.0 247:35.0 248:5.0 249:28.0 253:25.0 256:42.0 257:1488.0 258:307.0 259:224.0 260:48.0 261:44.0 263:32.0 264:25.0 265:259.0 266:3.0 267:58.0 270:10.0 271:14.0 275:15.0 276:20.0 277:1814.0 278:581.0 279:322.0 280:11.0 282:12.0 285:10.0 288:3.0 289:8.0 291:439.0 292:17082.0 293:5121.0 294:2542.0 295:464.0 296:127.0 300:2.0 302:40.0 303:224.0 304:137.0 305:2932.0 306:977.0 307:2769.0 308:774.0 309:318.0 310:63.0 311:7.0 313:41.0 314:16.0 316:31.0 319:428.0 320:140.0 321:217.0 323:11.0 327:17.0 328:4.0 330:1.0 331:1193.0 332:400.0 333:2522.0 334:657.0 335:311.0 336:70.0 337:32.0 338:1.0 339:12.0 341:35.0 346:55.0 347:166.0 348:22.0 352:9.0 356:18.0 362:6.0 369:1.0 372:13.0 377:16.0 378:20.0 379:192.0 380:31.0 381:68.0 385:1.0 387:41.0 389:2.0 391:10.0 393:214.0 394:125.0 396:13.0 401:26.0 402:14.0 415:15.0 421:408.0 422:154.0 423:139.0 424:17.0 429:2.0 431:7.0 436:13.0 438:8.0 443:2.0 444:16.0 445:10.0 459:86.0 460:13.0 461:2.0 462:47.0 465:22.0 467:16.0 468:1.0 488:32.0
ribitol	575497	217	C00474	827	HEBKCHPVOIAQTA-ZXFHETKHSA-N	85:248.0 86:43.0 87:65.0 88:62.0 89:897.0 90:98.0 92:20.0 95:22.0 99:113.0 100:224.0 101:774.0 102:28.0 103:6316.0 104:624.0 105:415.0 107:35.0 109:433.0 110:374.0 111:71.0 112:1.0 113:273.0 114:80.0 115:19.0 116:274.0 117:7478.0 118:701.0 119:297.0 126:2.0 128:44.0 129:3713.0 130:874.0 131:1633.0 132:149.0 133:1838.0 134:180.0 135:129.0 136:1.0 140:1.0 142:152.0 143:478.0 145:98.0 146:11.0 147:7935.0 148:1218.0 149:625.0 154:14.0 155:280.0 156:23.0 157:910.0 158:67.0 159:46.0 160:682.0 161:214.0 163:96.0 168:28.0 170:214.0 171:249.0 172:78.0 175:33.0 177:60.0 184:254.0 186:170.0 187:30.0 188:1.0 189:1390.0 190:239.0 191:807.0 192:173.0 199:50.0 201:192.0 203:352.0 204:1100.0 205:2227.0 206:389.0 207:148.0 211:6.0 216:1.0 217:5564.0 218:1297.0 219:501.0 220:120.0 221:136.0 223:16.0 224:117.0 228:1.0 229:104.0 230:12.0 231:45.0 233:16.0 234:26.0 239:7.0 243:251.0 244:59.0 245:4.0 246:1.0 251:165.0 277:387.0 278:34.0 279:2.0 297:7.0 299:30.0 302:17.0 305:61.0 307:471.0 308:88.0 309:19.0 317:81.0 319:760.0 320:194.0 321:144.0 322:1.0 332:138.0 349:39.0
raffinose	1120886	361	C00492	439242	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	85:33.0 86:57.0 89:118.0 97:9.0 99:119.0 101:141.0 103:2918.0 104:200.0 109:167.0 113:29.0 115:39.0 116:161.0 117:590.0 119:118.0 127:20.0 129:3784.0 130:442.0 131:389.0 132:40.0 133:755.0 139:34.0 141:95.0 142:74.0 143:448.0 144:16.0 145:42.0 147:2732.0 148:202.0 149:232.0 150:2.0 153:60.0 155:407.0 156:35.0 157:463.0 158:48.0 159:18.0 161:17.0 162:10.0 163:129.0 169:2550.0 170:335.0 171:169.0 173:16.0 175:16.0 176:9.0 177:47.0 183:139.0 187:22.0 189:460.0 190:124.0 191:1240.0 192:156.0 193:279.0 199:126.0 201:69.0 203:142.0 204:2972.0 205:718.0 206:169.0 207:660.0 208:195.0 209:20.0 215:119.0 216:26.0 217:3764.0 218:881.0 219:323.0 220:12.0 221:196.0 222:14.0 229:132.0 230:216.0 231:139.0 232:98.0 243:746.0 244:120.0 245:188.0 246:21.0 251:50.0 252:38.0 257:109.0 259:33.0 267:57.0 269:3.0 271:759.0 272:96.0 273:117.0 275:14.0 281:115.0 283:60.0 289:15.0 291:66.0 293:16.0 294:7.0 305:51.0 313:9.0 317:6.0 319:155.0 320:74.0 322:1.0 325:10.0 327:112.0 331:56.0 333:31.0 341:47.0 345:9.0 355:13.0 361:3329.0 362:1057.0 363:522.0 364:42.0 433:5.0 437:412.0 438:132.0 439:69.0 451:206.0 452:56.0 453:36.0 489:9.0
pyruvic acid	213805	174	C00022	1060	LCTONWCANYUPML-UHFFFAOYSA-N	86:84.0 89:7609.0 90:671.0 91:90.0 98:6.0 99:2390.0 100:1953.0 101:104.0 110:81.0 114:306.0 115:3591.0 116:333.0 117:2148.0 118:94.0 130:355.0 136:66.0 143:134.0 144:3.0 148:23.0 158:709.0 159:180.0 160:5.0 173:5.0 174:9542.0 175:1130.0 176:403.0 184:60.0 189:139.0 191:166.0 199:33.0 208:6.0 209:2.0 210:1.0 228:22.0 247:1.0 251:9.0 296:2.0 297:1.0 318:6.0 322:9.0 425:10.0
putrescine	588119	174	C00138	1045	KIDHWZJUCRJVML-UHFFFAOYSA-N	85:624.0 86:17614.0 87:1954.0 88:701.0 95:37.0 96:1.0 97:93.0 98:646.0 99:2310.0 100:8640.0 101:1171.0 102:973.0 103:9.0 110:382.0 111:26.0 112:811.0 113:463.0 114:1772.0 115:664.0 116:1599.0 117:894.0 118:197.0 124:16.0 125:39.0 126:2092.0 127:226.0 128:1088.0 129:243.0 130:4521.0 131:1582.0 132:862.0 140:655.0 141:77.0 142:1872.0 143:265.0 144:500.0 145:66.0 146:2422.0 153:32.0 156:175.0 158:658.0 159:41.0 160:306.0 161:249.0 162:38.0 167:11.0 170:321.0 171:88.0 172:4206.0 173:1002.0 174:64169.0 175:12035.0 176:5347.0 177:502.0 178:41.0 184:47.0 185:2.0 186:296.0 187:692.0 188:367.0 189:59.0 197:135.0 198:99.0 199:162.0 200:3458.0 201:589.0 202:310.0 211:2.0 212:60.0 213:29.0 214:4453.0 215:873.0 216:342.0 228:51.0 229:24.0 242:2.0 361:457.0 362:101.0 363:68.0 376:189.0 377:35.0
pseudo uridine	813899	217	C02067	15047	PTJWIQPHWPFNBW-GBNDHIKLSA-N	86:237.0 88:11.0 89:59.0 98:89.0 99:253.0 100:1259.0 101:467.0 102:246.0 103:1528.0 104:31.0 105:44.0 106:207.0 107:166.0 109:7.0 110:112.0 111:375.0 113:146.0 114:80.0 115:64.0 116:328.0 117:474.0 118:55.0 122:3.0 124:1.0 125:164.0 127:342.0 128:214.0 129:1201.0 130:286.0 131:481.0 132:107.0 133:1244.0 134:252.0 136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0
propane-1,3-diol NIST	214380	177	C02457	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 99:2820.0 100:4125.0 101:1740.0 102:731.0 103:1654.0 104:106.0 105:427.0 106:176.0 107:465.0 108:67.0 109:52.0 110:311.0 111:232.0 112:301.0 113:996.0 114:329.0 115:1985.0 116:429.0 117:1213.0 118:146.0 119:466.0 120:44.0 121:71.0 122:64.0 123:52.0 124:625.0 125:120.0 126:878.0 127:934.0 128:807.0 129:255.0 131:2440.0 132:478.0 133:3064.0 134:570.0 135:94.0 138:158.0 139:151.0 140:2324.0 141:1105.0 142:160084.0 143:21857.0 144:6216.0 145:351.0 147:17915.0 148:2674.0 149:1091.0 150:66.0 152:85.0 154:93.0 156:89.0 158:368.0 159:85.0 160:31.0 166:8.0 168:85.0 169:16.0 170:1512.0 171:205.0 172:283.0 173:95.0 174:94.0 175:649.0 177:23.0 181:51.0 182:29.0 188:19.0 198:37.0 210:19.0 214:104.0 216:5899.0 217:1120.0 218:633.0 219:99.0 230:135.0 240:124.0 242:98.0 244:451.0 245:50.0 246:27.0 255:25.0 257:65.0 258:18.0 259:98.0 344:19.0 381:14.0 389:16.0 433:15.0
piperidone	275603	156		12665	XUWHAWMETYGRKB-UHFFFAOYSA-N	85:313.0 86:2133.0 87:100.0 89:10.0 91:1.0 92:54.0 93:54.0 94:68.0 95:129.0 97:4.0 98:339.0 99:78.0 100:2441.0 101:229.0 102:141.0 103:160.0 104:41.0 105:172.0 106:216.0 107:648.0 109:93.0 110:545.0 111:5.0 112:96.0 113:22.0 114:137.0 115:193.0 116:188.0 117:101.0 118:56.0 119:47.0 122:30.0 126:693.0 127:556.0 128:915.0 129:179.0 130:428.0 131:73.0 133:135.0 134:199.0 135:185.0 136:25.0 137:5.0 138:1.0 140:253.0 141:40.0 142:11.0 143:136.0 145:29.0 146:25.0 147:758.0 148:20.0 150:51.0 151:21.0 152:587.0 153:6.0 154:1697.0 155:182.0 156:13568.0 157:1607.0 158:496.0 159:31.0 160:8.0 161:11.0 162:17.0 163:22.0 166:16.0 167:127.0 168:38.0 170:5317.0 171:3804.0 172:641.0 173:167.0 176:1.0 177:22.0 179:6.0 182:6.0 184:368.0 185:3.0 186:7.0 190:5.0 191:16.0 192:8.0 199:69.0 203:11.0 205:34.0 206:6.0 210:1.0 212:11.0 217:23.0 218:63.0 219:11.0 220:10.0 231:7.0 234:13.0 235:36.0 241:30.0 248:6.0 249:6.0 252:1.0 253:1.0 257:2.0 273:15.0 275:12.0 278:9.0 283:2.0 288:10.0 290:40.0 293:8.0 294:1.0 300:1.0 304:10.0 317:24.0 319:3.0 323:10.0 328:12.0 338:20.0 342:5.0 347:14.0 366:2.0 367:3.0 368:8.0 378:18.0 380:21.0 383:3.0 394:24.0 402:13.0 415:9.0 421:14.0 423:9.0 434:10.0 447:7.0 464:20.0 470:9.0 471:40.0 473:3.0 475:5.0 479:7.0 485:20.0 488:3.0 496:5.0 498:10.0 500:18.0
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	JVGVDSSUAVXRDY-UHFFFAOYSA-N	85:2215.0 86:1344.0 87:2899.0 88:519.0 89:13136.0 90:2723.0 93:1102.0 94:158.0 95:1201.0 96:579.0 97:851.0 98:588.0 99:2702.0 101:4568.0 102:3343.0 103:11556.0 104:2403.0 105:4745.0 106:1128.0 107:1523.0 111:585.0 113:567.0 115:4542.0 116:3517.0 117:5703.0 119:16411.0 120:1714.0 121:1683.0 122:355.0 123:440.0 124:169.0 125:376.0 127:228.0 129:2603.0 130:2580.0 131:12108.0 132:3257.0 133:19695.0 134:2799.0 135:6217.0 136:885.0 137:1458.0 138:55.0 139:917.0 140:260.0 141:1638.0 143:1658.0 144:678.0 145:2175.0 146:4261.0 147:54976.0 148:14632.0 149:15778.0 150:2588.0 151:2627.0 152:500.0 153:245.0 156:671.0 157:3191.0 159:1733.0 161:2570.0 162:961.0 163:6403.0 164:1809.0 165:1334.0 166:649.0 167:416.0 172:739.0 175:2101.0 176:791.0 177:4768.0 178:1278.0 179:180002.0 180:29248.0 181:8670.0 182:687.0 185:289.0 187:1125.0 188:2185.0 190:641.0 192:1536.0 193:5584.0 194:823.0 195:596.0 196:303.0 197:309.0 203:1042.0 205:7627.0 206:983.0 207:2172.0 208:414.0 209:1335.0 210:259.0 211:141.0 213:104.0 219:2799.0 220:827.0 222:151.0 223:1595.0 224:463.0 225:444.0 231:637.0 233:497.0 235:425.0 236:175.0 237:273.0 238:145.0 239:397.0 249:1828.0 250:598.0 251:1170.0 252:450.0 253:1368.0 254:198.0 263:124.0 264:191.0 265:1535.0 266:532.0 267:1035.0 268:172.0 270:321.0 273:245.0 278:128.0 279:298.0 280:932.0 281:4183.0 282:1255.0 283:816.0 284:184.0 292:2692.0 293:8819.0 294:3872.0 295:1298.0 296:488.0 297:2406.0 298:999.0 299:438.0 300:205.0 301:143.0 303:160.0 304:185.0 307:340.0 308:22663.0 309:7507.0 310:2848.0 311:637.0 312:1483.0 313:740.0 314:318.0 321:168.0 322:46.0 324:66.0 325:105.0 327:1913.0 328:697.0 329:480.0 337:14.0 339:126.0 340:180.0 342:836.0 343:283.0 344:200.0 354:170.0 355:2842.0 356:1775.0 363:77.0 364:109.0 369:218.0 371:24.0 383:870.0 384:477.0 385:140.0 386:53.0 395:6.0 398:299.0 399:162.0 400:66.0 421:29.0 422:153.0 423:1453.0 424:755.0 425:307.0 426:97.0 438:36.0 439:8.0 465:17.0 480:10.0 481:14.0
phosphoethanolamine	603912	299	C00346	1015	SUHOOTKUPISOBE-UHFFFAOYSA-N	85:20.0 86:924.0 87:173.0 88:41.0 90:8.0 91:76.0 95:36.0 96:1.0 97:39.0 99:9.0 100:4477.0 101:327.0 102:26.0 107:64.0 109:53.0 113:35.0 114:2019.0 115:1275.0 116:271.0 117:260.0 119:44.0 120:5.0 123:18.0 129:2.0 130:467.0 131:202.0 132:82.0 133:763.0 134:65.0 135:351.0 136:14.0 137:122.0 140:1.0 143:21.0 144:14.0 146:1.0 147:618.0 148:30.0 151:53.0 158:77.0 160:1.0 161:3.0 162:9.0 163:5.0 164:2.0 165:27.0 167:7.0 171:18.0 172:2475.0 173:409.0 174:2663.0 175:353.0 176:157.0 179:10.0 181:67.0 182:1.0 183:20.0 184:62.0 185:5.0 187:173.0 188:1528.0 189:339.0 190:100.0 191:164.0 193:278.0 194:42.0 195:90.0 198:1.0 200:8.0 201:1.0 204:8.0 205:28.0 207:170.0 211:600.0 212:32.0 216:18.0 217:16.0 220:12.0 221:13.0 224:11.0 225:238.0 229:1.0 230:3.0 232:4.0 234:1.0 246:7.0 250:25.0 251:2.0 258:1.0 261:1.0 263:1.0 265:4.0 266:7.0 267:30.0 271:3.0 276:13.0 278:6.0 279:7.0 283:131.0 285:6.0 291:1.0 295:1.0 298:65.0 299:3203.0 300:791.0 301:337.0 302:28.0 311:7.0 314:219.0 315:436.0 316:99.0 317:16.0 323:12.0 328:376.0 329:37.0 330:2.0 346:1.0 352:5.0 367:1.0 376:5.0 381:6.0 410:3.0 414:70.0 416:2.0 418:4.0 434:1.0 471:1.0 477:1.0 479:1.0 485:4.0 487:1.0 500:5.0
phosphate	345365	314	C00009	1004	NBIIXXVUZAFLBC-UHFFFAOYSA-N	85:2157.0 86:4845.0 87:5305.0 88:1544.0 89:6178.0 90:913.0 91:5486.0 92:639.0 93:1090.0 94:256.0 95:178.0 96:901.0 97:221.0 98:1216.0 99:626.0 100:3524.0 103:17906.0 104:4250.0 105:12326.0 106:1911.0 107:7514.0 108:751.0 109:2429.0 110:239.0 112:225.0 113:1044.0 114:607.0 115:23611.0 116:3246.0 117:2166.0 118:1082.0 119:15220.0 120:2183.0 121:11456.0 122:1330.0 123:5152.0 124:478.0 125:397.0 126:608.0 130:541.0 131:11922.0 132:2542.0 133:82619.0 134:12079.0 135:30184.0 136:3182.0 137:17801.0 138:1549.0 139:1516.0 140:106.0 141:38.0 143:303.0 144:110.0 145:852.0 146:352.0 147:11829.0 148:2149.0 149:2002.0 150:962.0 151:12734.0 152:1341.0 153:2065.0 154:229.0 155:225.0 157:186.0 161:725.0 162:345.0 163:2689.0 164:611.0 165:6169.0 166:1281.0 167:5995.0 168:802.0 169:702.0 170:270.0 171:601.0 172:427.0 173:309.0 174:8375.0 175:1438.0 176:1170.0 177:3097.0 178:1271.0 179:3751.0 180:1142.0 181:17093.0 182:2582.0 183:6047.0 184:1278.0 185:815.0 186:332.0 187:214.0 188:347.0 189:5568.0 190:1226.0 191:21424.0 192:4536.0 193:26195.0 194:4803.0 195:6376.0 196:1216.0 197:1848.0 198:512.0 199:299.0 200:318.0 201:67.0 202:241.0 203:104.0 206:258.0 207:22356.0 208:4669.0 209:3774.0 210:1226.0 211:53568.0 212:8122.0 213:3966.0 214:536.0 215:251.0 216:68.0 221:1996.0 222:436.0 223:582.0 224:176.0 225:12691.0 226:2134.0 227:3444.0 228:478.0 229:232.0 230:91.0 233:94.0 235:47.0 237:160.0 238:106.0 239:393.0 240:107.0 241:154.0 242:18.0 243:76.0 244:60.0 248:39.0 249:62.0 250:82.0 251:135.0 252:114.0 253:953.0 254:289.0 255:766.0 256:327.0 257:133.0 258:64.0 261:72.0 263:51.0 266:12.0 267:931.0 268:405.0 269:1724.0 270:392.0 271:338.0 272:124.0 273:86.0 274:51.0 275:104.0 279:10.0 281:20.0 282:213.0 283:13073.0 284:3709.0 285:2127.0 286:429.0 287:69.0 288:68.0 290:87.0 291:16.0 292:60.0 294:88.0 296:13.0 297:172.0 298:3530.0 299:194352.0 300:49418.0 301:26327.0 302:4432.0 303:1082.0 304:228.0 305:87.0 306:177.0 307:170.0 308:128.0 309:164.0 310:108.0 311:123.0 312:74.0 313:765.0 314:25498.0 315:6708.0 316:3215.0 317:575.0 318:83.0 323:28.0 338:46.0 341:66.0 343:26.0 350:26.0 354:47.0 358:95.0 360:89.0 361:46.0 363:33.0 364:27.0 372:92.0 374:78.0 375:97.0 377:18.0 380:30.0 382:39.0 386:28.0 387:35.0 392:36.0 394:38.0 398:32.0 414:36.0 416:26.0 418:25.0 421:47.0 423:39.0 426:18.0 444:39.0 447:43.0 449:37.0 451:28.0 455:23.0 457:16.0 461:39.0 469:37.0 472:26.0 477:6.0 483:38.0 487:24.0 489:50.0 491:50.0 492:51.0 493:66.0 497:45.0 499:49.0 500:21.0
phenylethylamine	513300	174	C05332	1001	BHHGXPLMPWCGHP-UHFFFAOYSA-N	86:5896.0 87:600.0 88:548.0 90:188.0 91:2636.0 92:206.0 93:1.0 97:1.0 98:48.0 99:129.0 100:2765.0 101:192.0 102:109.0 103:2633.0 104:279.0 107:378.0 108:74.0 110:55.0 113:65.0 114:106.0 116:481.0 121:196.0 122:31.0 124:2.0 127:165.0 128:135.0 129:158.0 130:745.0 134:29.0 135:9.0 139:10.0 143:120.0 144:297.0 146:47.0 155:163.0 158:53.0 160:164.0 161:9.0 162:213.0 172:80.0 174:6708.0 175:987.0 176:1114.0 177:52.0 179:71.0 184:188.0 185:4.0 186:303.0 188:70.0 189:45.0 204:34.0 205:3.0 215:19.0 216:3.0 219:438.0 220:31.0 243:18.0 250:327.0 251:134.0 271:73.0 272:56.0 288:1.0 289:22.0 299:23.0 300:6.0 404:2.0 467:17.0
phenylalanine	537804	218	C00079	6140	COLNVLDHVKWLRT-QMMMGPOBSA-N	85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0
phenylacetic acid	368081	164	C07086	999	WLJVXDMOQOGPHL-UHFFFAOYSA-N	85:15.0 86:1825.0 87:567.0 88:240.0 89:6578.0 90:5347.0 91:20552.0 92:1827.0 93:126.0 94:19.0 95:266.0 97:74.0 100:1526.0 101:518.0 102:229.0 103:171.0 105:671.0 106:137.0 108:56.0 112:135.0 116:127.0 117:4352.0 118:2311.0 119:769.0 120:88.0 121:1111.0 122:24.0 123:38.0 124:38.0 130:280.0 131:53.0 132:343.0 133:940.0 135:497.0 136:21.0 137:6176.0 138:606.0 139:203.0 140:14.0 144:86.0 146:76.0 148:623.0 149:1102.0 150:506.0 151:25.0 152:34.0 156:43.0 157:2.0 158:34.0 159:26.0 160:168.0 161:94.0 162:105.0 164:16859.0 165:5950.0 166:1200.0 167:158.0 168:38.0 175:2817.0 176:1132.0 177:373.0 178:27.0 186:4.0 187:14.0 190:30.0 192:62.0 193:12034.0 194:2080.0 195:483.0 204:31.0 206:39.0 208:821.0 209:171.0 216:2.0 225:69.0 248:6.0 249:424.0 250:524.0 251:86.0 257:1.0 258:1.0 260:19.0 276:129.0 279:12.0 282:16.0 285:8.0 296:1.0 300:178.0 301:93.0 306:7.0 314:101.0 316:59.0 326:18.0 327:2.0 328:1.0 334:41.0 349:12.0 352:26.0 355:26.0 365:3.0 376:1.0 394:9.0 396:1.0 407:9.0 416:1.0 427:9.0 453:21.0 454:1.0 455:1.0 464:22.0 479:1.0 480:11.0
pentitol	563801	307	D00061	827	HEBKCHPVOIAQTA-UHFFFAOYSA-N	88:123.0 89:928.0 90:108.0 98:69.0 99:137.0 100:7.0 101:8.0 102:154.0 103:5399.0 104:501.0 105:177.0 111:32.0 113:1.0 115:213.0 116:137.0 117:1282.0 118:98.0 119:45.0 120:2.0 123:3.0 127:233.0 130:1217.0 131:731.0 132:207.0 133:669.0 134:177.0 135:78.0 136:8.0 141:13.0 142:18.0 143:369.0 146:76.0 147:4380.0 148:590.0 149:104.0 150:28.0 151:35.0 157:1254.0 158:93.0 159:28.0 161:15.0 163:15.0 168:39.0 169:17.0 175:35.0 176:5.0 177:11.0 178:1.0 182:6.0 184:28.0 185:55.0 188:43.0 189:637.0 190:39.0 191:432.0 192:60.0 201:5.0 202:18.0 203:403.0 204:529.0 205:1046.0 206:264.0 207:19.0 213:8.0 215:117.0 217:3906.0 218:769.0 219:387.0 220:34.0 221:107.0 225:9.0 227:13.0 229:373.0 230:53.0 231:88.0 233:33.0 242:9.0 243:239.0 244:50.0 247:35.0 248:28.0 250:3.0 261:59.0 263:2.0 274:21.0 277:312.0 278:52.0 279:49.0 280:14.0 291:77.0 301:1.0 302:12.0 303:13.0 304:18.0 305:77.0 306:12.0 307:1367.0 308:404.0 309:137.0 310:30.0 311:17.0 317:109.0 318:6.0 319:1308.0 320:421.0 321:114.0 322:22.0 330:7.0 333:15.0 338:28.0 345:8.0 346:13.0 347:15.0 348:38.0 349:1.0 351:12.0 359:8.0 362:3.0 368:23.0 370:7.0 372:1.0 378:24.0 381:4.0 386:18.0 388:5.0 390:9.0 393:23.0 395:17.0 397:8.0 402:11.0 410:4.0 419:18.0 422:22.0 428:18.0 433:15.0 437:1.0 448:14.0 454:12.0 456:8.0 458:1.0 465:11.0 469:8.0 474:5.0 480:24.0 486:11.0 495:29.0 497:21.0
pentadecanoic acid	674647	117	C16537	13849	WQEPLUUGTLDZJY-UHFFFAOYSA-N	85:1079.0 86:936.0 87:668.0 88:311.0 89:1235.0 90:252.0 91:363.0 92:121.0 93:924.0 94:23.0 95:2663.0 96:207.0 97:1950.0 98:1682.0 99:1097.0 100:375.0 101:739.0 102:111.0 103:398.0 105:1755.0 106:21.0 107:560.0 109:714.0 110:435.0 111:832.0 112:533.0 113:210.0 114:84.0 115:386.0 116:3014.0 117:51588.0 118:5064.0 119:2265.0 120:57.0 121:350.0 122:9.0 123:205.0 124:23.0 125:265.0 126:192.0 127:184.0 128:189.0 129:22324.0 130:2896.0 131:8800.0 132:18309.0 133:3112.0 134:1429.0 135:121.0 136:2.0 137:75.0 139:96.0 140:121.0 141:128.0 142:1.0 143:1766.0 144:192.0 145:9487.0 146:1252.0 148:1.0 151:65.0 152:13.0 153:73.0 154:130.0 155:53.0 156:74.0 157:376.0 158:128.0 159:1112.0 160:219.0 161:10.0 165:16.0 167:6.0 168:140.0 169:52.0 170:27.0 171:831.0 172:176.0 173:320.0 174:1137.0 175:378.0 176:27.0 179:60.0 180:8.0 181:130.0 184:180.0 185:1045.0 186:101.0 187:580.0 188:187.0 189:29.0 190:30.0 195:37.0 199:271.0 200:101.0 201:1774.0 202:282.0 203:68.0 204:87.0 205:64.0 213:258.0 214:43.0 215:387.0 216:47.0 218:19.0 219:9.0 227:132.0 228:23.0 229:242.0 230:12.0 241:100.0 242:31.0 243:162.0 244:32.0 249:22.0 255:420.0 256:25.0 257:246.0 258:22.0 269:31.0 270:32.0 271:439.0 272:72.0 274:13.0 276:22.0 285:72.0 287:12.0 298:16.0 299:6916.0 300:1721.0 301:505.0 302:25.0 303:38.0 314:347.0 315:160.0 317:30.0 320:2.0 322:4.0 358:11.0 361:16.0 365:13.0 372:8.0 376:6.0 382:2.0 394:31.0 396:1.0 409:11.0 417:37.0 439:10.0 441:12.0 449:3.0 463:12.0 476:12.0 499:21.0
pelargonic acid	399229	117	C01601	8158	FBUKVWPVBMHYJY-UHFFFAOYSA-N	85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0
parabanic acid NIST	464991	100	C00802	67126	ZFLIKDUSUDBGCD-UHFFFAOYSA-N	86:184.0 100:2598.0 101:191.0 102:43.0 107:53.0 110:113.0 132:10.0 180:10.0 184:81.0 185:1.0 215:53.0 216:3.0 243:231.0 258:5.0 312:3.0 349:7.0 360:7.0 402:7.0 409:10.0 429:9.0 433:1.0 447:3.0 480:21.0 483:7.0 496:10.0
pantothenic acid	690887	291	C12276	6613	GHOKWGTUZJEAQD-ZETCQYMHSA-N	86:142.0 87:115.0 88:61.0 89:123.0 91:147.0 93:29.0 97:25.0 98:459.0 100:211.0 101:202.0 102:407.0 103:6738.0 104:460.0 105:272.0 106:32.0 114:19.0 115:305.0 116:236.0 117:4122.0 118:351.0 119:205.0 120:33.0 121:29.0 122:19.0 124:194.0 128:128.0 129:1113.0 130:360.0 131:394.0 132:39.0 133:428.0 134:46.0 135:88.0 143:489.0 144:621.0 145:402.0 146:236.0 147:1702.0 148:191.0 149:222.0 156:34.0 157:2310.0 158:402.0 159:1325.0 160:173.0 161:30.0 163:50.0 166:44.0 172:86.0 173:26.0 174:60.0 175:28.0 176:45.0 177:34.0 186:54.0 188:41.0 191:33.0 199:26.0 200:13.0 201:1874.0 202:238.0 203:97.0 204:90.0 205:22.0 218:71.0 219:16.0 228:17.0 229:12.0 232:16.0 234:28.0 240:25.0 242:28.0 243:21.0 244:19.0 246:111.0 247:769.0 248:132.0 249:47.0 250:13.0 252:12.0 255:18.0 256:24.0 259:30.0 261:170.0 262:68.0 263:34.0 269:17.0 270:14.0 274:16.0 288:25.0 291:1539.0 292:312.0 293:121.0 302:21.0 312:19.0 316:19.0 330:39.0 332:43.0 373:13.0 420:156.0 429:13.0 450:12.0 458:16.0 464:14.0 478:15.0 487:19.0 497:18.0
palmitoleic acid	706508	311	C08362	445638	SECPZKHBENQXJG-FPLPWBNLSA-N	85:405.0 86:127.0 87:100.0 88:106.0 89:342.0 90:32.0 91:410.0 92:134.0 93:696.0 94:296.0 95:1599.0 96:1826.0 97:1110.0 98:1428.0 99:386.0 100:76.0 101:299.0 102:133.0 105:458.0 107:371.0 108:267.0 109:604.0 110:792.0 111:403.0 112:293.0 113:104.0 114:41.0 115:49.0 116:721.0 117:8045.0 118:759.0 119:439.0 120:82.0 121:328.0 123:517.0 124:259.0 125:141.0 129:6070.0 130:660.0 131:1353.0 132:963.0 133:393.0 134:168.0 135:145.0 137:281.0 138:221.0 139:86.0 141:118.0 143:319.0 144:44.0 145:1616.0 146:223.0 149:109.0 150:25.0 151:111.0 152:430.0 153:80.0 155:189.0 157:147.0 158:37.0 159:195.0 161:94.0 165:90.0 166:53.0 169:87.0 171:212.0 172:132.0 173:66.0 180:29.0 183:38.0 184:57.0 185:378.0 187:84.0 188:29.0 192:32.0 193:58.0 194:315.0 195:32.0 197:17.0 198:17.0 199:298.0 200:59.0 201:122.0 202:18.0 207:119.0 213:74.0 214:47.0 223:23.0 225:37.0 226:43.0 227:35.0 230:41.0 236:158.0 238:15.0 241:43.0 243:22.0 244:61.0 252:35.0 281:31.0 310:29.0 311:766.0 312:227.0 313:73.0 314:25.0 321:21.0 326:88.0 327:36.0 330:30.0 335:38.0 340:13.0 342:29.0 349:19.0 372:26.0 375:17.0 380:25.0 382:40.0 385:42.0 387:27.0 391:18.0 399:25.0 401:24.0 402:25.0 406:27.0 408:41.0 409:32.0 411:38.0 415:39.0 416:26.0 417:18.0 422:36.0 423:16.0 427:22.0 429:26.0 430:23.0 431:25.0 445:35.0 446:17.0 449:35.0 450:26.0 451:26.0 454:56.0 455:48.0 458:48.0 459:20.0 464:24.0 465:24.0 466:29.0 467:36.0 470:29.0 471:17.0 472:32.0 474:51.0 482:27.0 483:28.0 484:19.0 485:24.0 488:36.0 489:59.0 492:45.0 493:36.0 494:35.0 495:35.0 497:41.0 500:59.0
palmitic acid	713809	313	C00249	985	IPCSVZSSVZVIGE-UHFFFAOYSA-N	85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0
palatinitol	996670	204				85:1438.0 86:273.0 87:1813.0 88:733.0 89:6635.0 90:399.0 91:388.0 93:109.0 94:150.0 95:115.0 96:113.0 97:842.0 98:166.0 99:1256.0 100:130.0 101:11391.0 102:1556.0 103:55817.0 104:5311.0 105:2423.0 106:169.0 107:87.0 108:33.0 109:860.0 110:75.0 111:921.0 112:147.0 113:1878.0 114:285.0 115:2015.0 116:5670.0 117:33819.0 118:3257.0 119:2166.0 120:33.0 121:50.0 123:26.0 125:156.0 127:969.0 128:223.0 129:32498.0 130:4174.0 131:7740.0 132:902.0 133:12791.0 134:1425.0 135:1007.0 136:38.0 137:36.0 139:298.0 140:45.0 141:540.0 142:538.0 143:4812.0 144:404.0 145:1267.0 146:149.0 147:76009.0 148:12423.0 149:9059.0 150:715.0 151:415.0 152:94.0 153:469.0 154:157.0 155:2632.0 156:427.0 157:10313.0 158:1018.0 159:962.0 160:55.0 161:3588.0 162:332.0 163:1244.0 164:88.0 165:135.0 166:32.0 167:301.0 168:119.0 169:10211.0 170:1231.0 171:696.0 172:163.0 173:432.0 174:208.0 175:949.0 176:192.0 177:644.0 178:120.0 179:112.0 180:26.0 181:127.0 183:1719.0 184:193.0 185:263.0 187:284.0 188:98.0 189:6862.0 190:1369.0 191:10146.0 192:1560.0 193:719.0 194:59.0 195:121.0 196:75.0 198:24.0 199:211.0 200:76.0 201:187.0 202:176.0 203:2350.0 204:55739.0 205:28989.0 206:8286.0 207:3462.0 208:368.0 209:189.0 210:34.0 213:63.0 214:41.0 215:507.0 216:227.0 217:41193.0 218:10505.0 219:4475.0 220:568.0 221:2033.0 222:341.0 223:168.0 224:35.0 225:81.0 226:56.0 227:161.0 228:36.0 229:1860.0 230:938.0 231:4576.0 232:772.0 233:517.0 234:138.0 235:133.0 236:47.0 237:59.0 238:20.0 239:113.0 240:71.0 241:251.0 242:176.0 243:4328.0 244:846.0 245:794.0 246:205.0 247:307.0 248:59.0 249:61.0 250:49.0 251:49.0 253:50.0 255:765.0 256:214.0 257:499.0 258:124.0 259:336.0 261:75.0 263:35.0 265:173.0 266:32.0 271:2829.0 272:569.0 273:740.0 274:147.0 275:34.0 277:410.0 278:164.0 279:75.0 281:64.0 284:16.0 289:48.0 291:1131.0 292:243.0 293:100.0 296:32.0 300:50.0 301:43.0 303:51.0 304:93.0 305:1320.0 306:542.0 307:2064.0 308:479.0 309:263.0 310:53.0 311:46.0 313:62.0 314:34.0 315:53.0 317:302.0 318:219.0 319:17501.0 320:5837.0 321:2474.0 322:460.0 323:125.0 331:811.0 332:435.0 333:270.0 334:105.0 335:33.0 344:82.0 345:2213.0 346:745.0 347:340.0 348:110.0 350:38.0 353:31.0 358:24.0 359:30.0 360:274.0 361:17471.0 362:6408.0 363:2695.0 364:531.0 365:181.0 366:64.0 368:28.0 371:41.0 373:42.0 375:56.0 376:19.0 377:58.0 378:26.0 379:47.0 380:31.0 381:28.0 385:30.0 386:38.0 387:21.0 388:24.0 393:60.0 395:38.0 399:33.0 402:23.0 404:34.0 407:31.0 409:38.0 410:45.0 411:32.0 415:41.0 416:35.0 417:33.0 419:110.0 420:42.0 421:157.0 422:100.0 423:48.0 425:20.0 428:36.0 430:30.0 431:37.0 433:63.0 434:60.0 436:98.0 437:29.0 438:56.0 439:42.0 440:29.0 445:59.0 447:27.0 449:27.0 450:40.0 451:177.0 452:96.0 454:38.0 456:28.0 458:39.0 459:15.0 463:65.0 465:29.0 469:19.0 471:24.0 476:50.0 477:13.0 478:17.0 480:24.0 486:19.0 488:33.0 492:20.0 495:15.0 497:21.0 499:16.0
oxoproline	485935	156	C01879	7405	ODHCTXKNWHHXJC-VKHMYHEASA-N	85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0
orotic acid	586317	254	C00295	967	PXQPEWDEAKTCGB-UHFFFAOYSA-N	86:145.0 93:50.0 97:74.0 99:33.0 100:658.0 101:27.0 117:39.0 124:23.0 131:210.0 132:36.0 133:51.0 140:16.0 147:494.0 153:16.0 158:39.0 167:49.0 174:219.0 214:30.0 225:13.0 226:22.0 239:84.0 246:15.0 253:160.0 254:1313.0 255:366.0 256:147.0 257:19.0 269:169.0 270:80.0 271:22.0 282:29.0 298:15.0 313:14.0 328:15.0 336:13.0 356:52.0 357:395.0 358:187.0 359:82.0 360:19.0 371:27.0 372:28.0 397:15.0 400:22.0 407:18.0 432:18.0 446:15.0 457:13.0 464:12.0
ornithine	527113	142	C00077	6262	AHLPHDHHMVZTML-BYPYZUCNSA-N	85:252.0 86:569.0 87:548.0 88:467.0 89:1118.0 90:393.0 94:104.0 95:111.0 96:181.0 97:341.0 98:542.0 99:225.0 100:4351.0 101:232.0 102:4646.0 103:662.0 104:345.0 105:178.0 106:63.0 107:181.0 108:4.0 109:6.0 110:358.0 111:16.0 112:222.0 113:200.0 114:874.0 115:3565.0 116:287.0 117:1730.0 118:380.0 119:233.0 124:193.0 125:16.0 126:683.0 128:2450.0 129:1396.0 130:1712.0 131:801.0 132:778.0 133:1042.0 134:241.0 136:87.0 139:109.0 140:164.0 141:423.0 142:23875.0 143:3872.0 144:2986.0 145:327.0 146:1013.0 147:4795.0 148:658.0 149:565.0 150:74.0 151:111.0 152:39.0 153:690.0 154:92.0 155:103.0 157:36.0 158:255.0 159:17.0 160:116.0 161:18.0 162:1782.0 163:711.0 164:109.0 167:167.0 168:251.0 169:425.0 170:315.0 171:757.0 172:710.0 173:6.0 174:259.0 175:50.0 176:158.0 178:12.0 184:112.0 185:65.0 186:386.0 187:48.0 188:162.0 189:147.0 190:67.0 192:82.0 200:226.0 201:110.0 202:170.0 203:174.0 204:1119.0 205:188.0 206:102.0 209:7.0 210:90.0 211:20.0 213:39.0 214:35.0 216:965.0 218:537.0 219:454.0 220:58.0 221:4.0 225:51.0 226:121.0 227:66.0 228:74.0 231:106.0 232:158.0 233:167.0 234:1.0 235:51.0 236:110.0 237:84.0 240:41.0 241:246.0 243:909.0 244:975.0 245:253.0 249:17.0 251:9.0 258:286.0 259:274.0 260:109.0 262:88.0 264:5.0 267:15.0 271:26.0 273:26.0 274:17.0 276:110.0 277:1.0 286:46.0 288:60.0 292:48.0 299:181.0 300:7.0 302:88.0 319:7.0 320:14.0 321:1.0 322:103.0 328:14.0 331:9.0 335:9.0 336:7.0 337:4.0 339:34.0 345:1.0 346:32.0 347:19.0 348:447.0 349:223.0 350:81.0 351:87.0 352:19.0 353:3.0 357:47.0 358:9.0 362:33.0 363:11.0 364:36.0 366:25.0 369:39.0 371:58.0 377:39.0 379:29.0 402:24.0 403:2.0 405:21.0 406:26.0 407:4.0 408:107.0 409:4.0 410:41.0 413:7.0 418:73.0 419:1.0 420:21.0 421:1.0 422:21.0 427:56.0 431:52.0 434:17.0 440:31.0 441:56.0 444:70.0 447:19.0 449:17.0 455:34.0 456:6.0 458:17.0 460:4.0 462:60.0 464:39.0 465:24.0 469:4.0 471:20.0 474:65.0 475:2.0 481:1.0 482:20.0 490:14.0 494:18.0 496:19.0 500:34.0
oleic acid	781527	339	C00712	445639	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	85:2028.0 86:501.0 87:461.0 88:450.0 89:1770.0 90:92.0 91:1724.0 92:699.0 93:3684.0 94:1752.0 95:9636.0 96:12465.0 97:7980.0 98:8467.0 99:2044.0 100:150.0 101:659.0 103:66.0 104:2.0 105:1947.0 106:375.0 107:2215.0 108:1397.0 109:5311.0 110:4593.0 111:3398.0 112:1687.0 113:484.0 115:472.0 116:3914.0 117:40886.0 118:4347.0 119:3142.0 120:338.0 121:1983.0 122:672.0 123:2961.0 124:1887.0 125:1309.0 126:423.0 127:149.0 128:199.0 129:34074.0 130:4331.0 131:8342.0 132:8444.0 133:3782.0 134:1224.0 135:1378.0 136:332.0 137:1872.0 138:1600.0 139:640.0 140:137.0 141:288.0 142:9.0 143:2049.0 144:325.0 145:12234.0 146:1557.0 147:594.0 148:449.0 149:672.0 150:235.0 151:1059.0 152:1846.0 153:446.0 154:7.0 155:1030.0 156:213.0 157:960.0 158:189.0 159:878.0 161:382.0 162:178.0 163:245.0 164:183.0 165:658.0 166:865.0 167:403.0 168:187.0 169:805.0 170:310.0 171:1760.0 172:337.0 173:720.0 175:256.0 176:52.0 177:170.0 178:25.0 179:379.0 180:1377.0 181:387.0 182:57.0 183:1061.0 184:132.0 185:2870.0 186:398.0 187:515.0 188:360.0 189:216.0 190:42.0 191:73.0 192:2.0 193:348.0 194:140.0 195:146.0 196:23.0 197:188.0 198:50.0 199:3027.0 200:597.0 201:687.0 204:18.0 207:273.0 208:130.0 209:124.0 211:148.0 212:5.0 213:539.0 214:131.0 215:132.0 216:92.0 217:26.0 220:262.0 221:482.0 222:1212.0 223:262.0 224:32.0 225:65.0 227:560.0 228:139.0 229:201.0 230:48.0 231:50.0 234:25.0 235:218.0 236:277.0 237:47.0 238:14.0 239:153.0 240:6.0 241:476.0 242:97.0 243:77.0 246:114.0 248:26.0 250:10.0 252:52.0 254:43.0 255:256.0 256:55.0 257:153.0 258:92.0 264:1039.0 265:255.0 267:42.0 269:124.0 271:93.0 272:93.0 273:23.0 277:2.0 281:102.0 283:7.0 286:23.0 292:3.0 295:170.0 296:6.0 297:56.0 298:15.0 309:23.0 310:18.0 311:121.0 312:33.0 323:12.0 324:56.0 325:1.0 338:130.0 339:4680.0 340:1394.0 341:359.0 342:9.0 343:1.0 354:431.0 355:46.0 358:302.0 359:98.0 360:102.0 361:16.0 374:13.0 390:10.0 422:1.0 462:6.0
oleamide NIST	849710	144	C19670	5283387	FATBGEAMYMYZAF-KTKRTIGZSA-N	85:426.0 86:402.0 87:144.0 89:353.0 90:711.0 91:1369.0 92:194.0 93:400.0 94:235.0 95:556.0 96:526.0 97:627.0 98:214.0 99:199.0 100:1197.0 101:249.0 102:259.0 104:85.0 105:184.0 106:90.0 107:124.0 108:222.0 109:239.0 110:336.0 111:154.0 113:111.0 114:132.0 115:2827.0 116:11090.0 117:1116.0 118:448.0 119:161.0 120:59.0 121:55.0 122:381.0 123:147.0 124:172.0 125:88.0 126:316.0 127:230.0 128:10813.0 129:1513.0 130:1017.0 131:15183.0 132:1523.0 133:646.0 134:92.0 135:85.0 136:279.0 137:96.0 138:70.0 139:73.0 140:126.0 141:24.0 142:1006.0 143:186.0 144:10128.0 145:1593.0 146:433.0 147:258.0 148:135.0 151:91.0 152:98.0 153:44.0 154:230.0 155:142.0 156:240.0 157:149.0 158:962.0 159:164.0 160:109.0 162:32.0 163:55.0 164:79.0 165:60.0 167:55.0 168:109.0 169:188.0 170:501.0 171:142.0 172:240.0 173:149.0 176:49.0 180:52.0 182:158.0 184:1169.0 185:228.0 186:431.0 187:150.0 188:43.0 193:36.0 195:18.0 196:83.0 198:1370.0 199:222.0 200:647.0 201:101.0 202:32.0 203:44.0 207:99.0 208:34.0 209:49.0 210:125.0 212:305.0 213:104.0 214:117.0 215:70.0 216:42.0 220:63.0 222:31.0 224:110.0 226:448.0 227:105.0 228:103.0 229:48.0 238:193.0 240:323.0 241:85.0 242:54.0 243:36.0 251:14.0 252:191.0 254:257.0 258:18.0 260:48.0 261:16.0 262:19.0 266:59.0 268:173.0 269:64.0 270:75.0 282:115.0 283:50.0 291:25.0 293:16.0 294:44.0 296:54.0 297:31.0 298:47.0 299:49.0 305:29.0 308:29.0 311:55.0 317:33.0 322:21.0 337:66.0 338:848.0 339:307.0 340:69.0 353:248.0 354:157.0 355:71.0 364:33.0 368:16.0 373:19.0 386:34.0 394:30.0 395:34.0 402:16.0 404:32.0 405:13.0 407:24.0 412:16.0 417:40.0 422:41.0 433:27.0 436:38.0 440:36.0 441:12.0 443:30.0 448:29.0 449:46.0 454:26.0 459:32.0 462:35.0 468:39.0 473:37.0 474:25.0 475:25.0 477:19.0 478:45.0 482:48.0 486:43.0
octadecylglycerol	928878	205			OGBUMNBNEWYMNJ-UHFFFAOYSA-N	85:1831.0 86:134.0 87:138.0 88:115.0 89:743.0 90:83.0 91:171.0 92:39.0 93:52.0 95:256.0 96:162.0 97:977.0 98:173.0 99:522.0 101:1457.0 102:162.0 103:3138.0 104:204.0 105:391.0 106:54.0 107:36.0 108:56.0 109:132.0 110:53.0 111:262.0 112:70.0 113:205.0 115:569.0 116:1378.0 117:8624.0 118:625.0 119:566.0 120:50.0 125:110.0 126:47.0 127:111.0 129:1655.0 130:3660.0 131:3655.0 132:694.0 133:5745.0 134:483.0 135:244.0 136:20.0 139:26.0 141:41.0 143:75.0 145:154.0 146:41.0 147:7066.0 148:1180.0 149:1103.0 150:97.0 151:48.0 153:16.0 155:19.0 159:68.0 160:25.0 162:20.0 163:52.0 166:14.0 167:29.0 169:25.0 173:25.0 174:33.0 175:302.0 176:60.0 177:266.0 179:48.0 184:26.0 185:16.0 186:19.0 189:156.0 191:56.0 197:16.0 204:576.0 205:7824.0 206:1274.0 207:625.0 208:74.0 209:26.0 221:43.0 226:12.0 231:12.0 243:14.0 250:25.0 251:23.0 257:28.0 258:14.0 259:16.0 265:17.0 266:15.0 279:20.0 284:22.0 288:12.0 296:19.0 310:32.0 311:30.0 317:13.0 324:12.0 339:22.0 341:108.0 343:23.0 354:11.0 368:20.0 374:12.0 375:21.0 377:22.0 384:29.0 386:29.0 396:16.0 398:15.0 400:12.0 402:21.0 407:35.0 413:16.0 416:14.0 418:21.0 421:22.0 425:25.0 426:17.0 427:18.0 438:25.0 440:13.0 441:15.0 452:14.0 456:11.0 458:16.0 459:26.0 461:17.0 472:13.0 473:36.0 477:26.0 478:12.0 482:20.0 484:22.0 486:20.0 488:16.0 491:20.0 495:13.0 496:16.0 497:18.0 499:18.0
octadecanol	755409	327		8221	GLDOVTGHNKAZLK-UHFFFAOYSA-N	85:3812.0 86:224.0 87:853.0 88:401.0 89:7207.0 90:593.0 91:2611.0 92:281.0 93:206.0 94:57.0 95:784.0 96:291.0 97:9121.0 98:859.0 99:2097.0 100:378.0 101:3627.0 102:510.0 103:8469.0 104:862.0 105:36.0 109:308.0 110:74.0 111:3878.0 112:352.0 113:980.0 115:1693.0 116:209.0 121:32.0 123:60.0 124:45.0 125:1173.0 126:164.0 127:120.0 129:1075.0 137:28.0 139:257.0 140:47.0 141:118.0 143:377.0 144:41.0 145:73.0 148:139.0 153:32.0 155:55.0 158:81.0 168:52.0 169:50.0 171:155.0 174:43.0 175:7.0 181:33.0 184:46.0 185:124.0 186:47.0 187:59.0 188:43.0 189:52.0 190:19.0 191:106.0 196:44.0 197:66.0 199:83.0 205:74.0 208:18.0 210:8.0 212:73.0 213:168.0 214:16.0 215:68.0 217:35.0 222:51.0 223:13.0 224:24.0 225:23.0 227:97.0 230:58.0 234:33.0 235:42.0 241:78.0 244:36.0 245:33.0 251:35.0 252:9.0 255:10.0 262:52.0 288:38.0 290:24.0 291:19.0 295:11.0 304:27.0 306:33.0 312:11.0 313:41.0 315:10.0 319:37.0 326:310.0 327:6103.0 328:1866.0 329:455.0 330:116.0 332:10.0 333:16.0 366:21.0 369:16.0 377:25.0 384:8.0 387:31.0 399:29.0 409:9.0 417:26.0 424:33.0 437:20.0 439:30.0 441:8.0 445:33.0 446:29.0 462:39.0 465:44.0 470:11.0 473:39.0
O-acetylserine	414914	174	C00979	99478	VZXPDPZARILFQX-BYPYZUCNSA-N	85:50.0 88:106.0 89:497.0 90:71.0 91:67.0 92:42.0 93:18.0 95:6.0 100:1115.0 101:583.0 102:369.0 103:258.0 104:89.0 107:294.0 108:42.0 110:29.0 111:25.0 112:39.0 114:153.0 115:82.0 116:2248.0 117:605.0 118:166.0 127:20.0 128:35.0 129:92.0 130:222.0 131:1052.0 132:2219.0 133:371.0 134:647.0 136:37.0 143:114.0 144:320.0 146:17.0 147:692.0 149:416.0 153:1.0 158:108.0 160:21.0 167:25.0 172:25.0 174:3344.0 175:330.0 176:118.0 182:14.0 185:66.0 186:50.0 188:145.0 199:8.0 213:1.0 216:290.0 217:82.0 218:342.0 219:120.0 220:3.0 221:15.0 222:8.0 223:52.0 231:2.0 245:9.0 271:60.0 274:7.0 291:52.0 292:48.0 293:17.0 298:4.0 314:4.0 331:5.0 341:1.0 348:8.0 349:19.0 350:2.0 354:8.0 358:6.0 366:3.0 393:10.0 394:2.0 396:32.0 412:12.0 413:8.0 428:19.0 431:18.0 433:87.0 435:14.0 451:10.0 479:1.0 483:22.0
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 99:25848.0 100:19887.0 101:23815.0 102:9882.0 103:77075.0 104:9354.0 105:4287.0 106:699.0 107:415.0 108:1738.0 109:1106.0 110:2483.0 111:20118.0 112:15357.0 113:5447.0 114:10062.0 115:11909.0 116:108594.0 117:47576.0 118:12294.0 119:6445.0 120:703.0 121:557.0 122:267.0 123:124.0 124:1230.0 125:4404.0 126:166496.0 127:21377.0 128:6040.0 129:37019.0 130:31951.0 131:37579.0 132:11043.0 133:43197.0 134:7480.0 135:4064.0 136:709.0 137:280.0 138:1999.0 139:934.0 140:14772.0 141:5268.0 142:30289.0 143:10726.0 144:14135.0 145:12872.0 146:28630.0 147:69669.0 148:12460.0 149:25205.0 150:3795.0 151:1987.0 152:1140.0 153:22999.0 154:5018.0 155:1445.0 156:195019.0 157:45022.0 158:183647.0 159:65313.0 160:16541.0 161:3350.0 162:2353.0 163:1705.0 164:1003.0 165:843.0 166:641.0 167:330.0 168:514.0 169:3825.0 170:9647.0 171:6038.0 172:17669.0 173:9142.0 174:60911.0 175:12669.0 176:3460.0 177:973.0 178:325.0 179:733.0 180:494.0 181:347.0 182:2076.0 183:1229.0 184:15673.0 185:5443.0 186:98398.0 187:22656.0 188:6528.0 189:12610.0 190:2709.0 191:2631.0 192:1052.0 193:696.0 194:160.0 196:285.0 197:725.0 198:2226.0 199:5597.0 200:22415.0 201:7725.0 202:6117.0 203:2619.0 204:14199.0 205:3911.0 206:1546.0 207:206.0 208:155.0 210:398.0 211:566.0 212:388.0 213:275.0 214:1345.0 215:1201.0 216:132595.0 217:37251.0 218:9971.0 219:1712.0 220:518.0 221:50.0 223:149.0 224:132.0 225:260.0 226:3052.0 227:949.0 228:55985.0 229:9110.0 230:15162.0 231:4109.0 232:1748.0 233:1645.0 234:445.0 235:642.0 236:161.0 238:63.0 239:110.0 241:202.0 242:194.0 243:9674.0 244:3070.0 245:979.0 246:393.0 247:196.0 248:1287.0 249:1619.0 250:624.0 251:267.0 252:152.0 253:219.0 254:142.0 255:124.0 256:171.0 257:239.0 258:760.0 259:1802.0 260:642.0 261:927.0 262:305.0 263:212.0 265:107.0 266:91.0 267:119.0 268:125.0 269:67.0 270:130.0 271:149.0 272:458.0 273:299.0 274:637.0 275:382.0 276:16201.0 277:14476.0 278:5511.0 279:1758.0 280:475.0 281:66.0 282:121.0 283:104.0 284:429.0 285:230.0 286:143.0 287:167.0 288:314.0 289:2130.0 290:6194.0 291:2490.0 292:919.0 293:354.0 294:207.0 295:111.0 296:112.0 297:142.0 300:889.0 301:515.0 304:103.0 305:192.0 306:164.0 307:457.0 308:234.0 309:168.0 310:68.0 311:58.0 312:32.0 315:330.0 317:680.0 318:32817.0 319:10976.0 320:3888.0 321:745.0 322:182.0 323:62.0 324:21.0 325:2.0 331:9.0 333:526.0 334:217.0 335:130.0 336:26.0 339:7.0 341:20.0 343:6.0 344:35.0 345:51.0 346:28.0 347:31.0 348:132.0 349:59.0 350:20.0 351:10.0 352:12.0 356:11.0 358:132.0 359:72.0 360:34.0 361:43.0 362:39.0 363:21.0 367:4.0 369:7.0 371:18.0 374:17.0 375:24.0 376:71.0 377:30.0 378:29.0 379:120.0 380:50.0 381:25.0 383:6.0 384:18.0 386:24.0 387:58.0 388:51.0 390:57.0 391:18.0 394:22.0 398:5.0 400:1.0 404:46.0 405:34.0 406:10.0 420:14.0 422:9.0 423:1.0 425:6.0 426:10.0 427:9.0 435:25.0 436:7.0 437:7.0 439:8.0 440:10.0 442:1.0 443:12.0 444:6.0 445:20.0 447:2.0 448:6.0 449:1.0 450:7.0 451:9.0 452:3.0 455:10.0 456:10.0 458:2.0 463:16.0 465:27.0 466:21.0 468:15.0 470:2.0 474:3.0 476:5.0 477:6.0 478:1.0 480:4.0 482:3.0 483:1.0 487:1.0 490:1.0 491:9.0 493:2.0 494:15.0 495:34.0 497:8.0 498:6.0 499:6.0 500:6.0
N-acetyl-D-mannosamine	731858	319			OVRNDRQMDRJTHS-ZTVVOAFPSA-N	85:321.0 86:256.0 87:9706.0 88:473.0 89:2307.0 90:219.0 91:146.0 96:221.0 97:388.0 98:179.0 99:501.0 100:524.0 101:770.0 103:4395.0 104:306.0 105:213.0 107:32.0 109:61.0 110:101.0 111:126.0 112:182.0 113:327.0 114:293.0 115:417.0 116:1090.0 117:4543.0 118:497.0 119:376.0 122:86.0 123:82.0 125:96.0 127:330.0 128:170.0 129:5808.0 130:957.0 131:981.0 132:303.0 133:1955.0 134:255.0 135:159.0 137:164.0 139:81.0 140:81.0 141:305.0 142:228.0 143:631.0 144:392.0 146:66.0 147:8313.0 148:1168.0 149:683.0 150:100.0 152:74.0 153:87.0 154:269.0 155:183.0 156:216.0 157:1646.0 158:919.0 159:193.0 160:63.0 163:145.0 165:45.0 166:24.0 167:24.0 168:114.0 169:155.0 170:212.0 171:772.0 172:243.0 173:2190.0 174:385.0 175:219.0 177:105.0 179:87.0 181:63.0 182:26.0 183:144.0 185:132.0 186:283.0 188:53.0 189:827.0 190:189.0 194:27.0 195:130.0 196:84.0 199:79.0 200:269.0 201:217.0 202:2699.0 203:467.0 204:354.0 205:4015.0 206:781.0 207:351.0 209:67.0 210:108.0 211:72.0 212:86.0 213:492.0 214:75.0 217:769.0 222:70.0 223:81.0 224:68.0 225:100.0 226:64.0 227:152.0 228:75.0 229:418.0 231:544.0 232:120.0 233:71.0 234:31.0 235:29.0 236:33.0 237:80.0 238:121.0 240:37.0 241:34.0 243:494.0 244:129.0 248:35.0 253:33.0 254:20.0 255:223.0 256:54.0 258:34.0 260:58.0 266:57.0 268:57.0 269:143.0 270:68.0 271:51.0 274:312.0 275:81.0 276:41.0 279:44.0 282:22.0 283:28.0 284:58.0 285:124.0 286:53.0 288:24.0 292:22.0 293:40.0 294:39.0 297:20.0 298:48.0 300:48.0 301:64.0 302:15.0 303:39.0 309:19.0 310:20.0 313:52.0 314:53.0 315:28.0 319:1712.0 320:503.0 321:192.0 322:46.0 323:20.0 327:105.0 333:179.0 335:58.0 336:21.0 342:40.0 343:35.0 344:27.0 346:35.0 348:21.0 356:19.0 365:20.0 368:79.0 371:23.0 374:54.0 375:24.0 380:15.0 382:121.0 384:82.0 386:33.0 395:19.0 397:22.0 401:16.0 402:35.0 404:23.0 407:44.0 409:15.0 410:34.0 412:49.0 416:27.0 417:52.0 418:48.0 420:19.0 423:29.0 430:22.0 438:35.0 444:39.0 446:27.0 448:29.0 458:75.0 460:32.0 462:53.0 466:19.0 468:28.0 471:29.0 472:17.0 480:15.0 483:15.0 486:22.0 490:23.0 493:28.0 496:17.0
n-acetyl-d-hexosamine	746341	319	C03878	24139	OVRNDRQMDRJTHS-FMDGEEDCSA-N	85:448.0 86:230.0 88:655.0 89:9641.0 90:778.0 99:345.0 100:2544.0 101:2131.0 102:964.0 103:45456.0 104:4561.0 105:1970.0 106:10.0 113:655.0 114:2492.0 115:766.0 116:104.0 117:11596.0 118:1129.0 119:1434.0 126:279.0 127:100.0 128:346.0 129:15183.0 130:2624.0 131:3200.0 133:18066.0 134:1988.0 135:689.0 140:72.0 141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0
N-acetyl-D-galactosamine	723255	202				85:627.0 86:261.0 87:21356.0 88:1373.0 89:5326.0 90:130.0 91:161.0 95:237.0 96:68.0 97:1088.0 98:343.0 99:1634.0 100:2143.0 101:1471.0 102:1075.0 103:9375.0 104:938.0 105:1028.0 107:87.0 108:134.0 109:278.0 111:454.0 112:509.0 113:954.0 114:629.0 115:703.0 116:3570.0 117:10573.0 118:1265.0 119:647.0 120:158.0 122:136.0 123:291.0 124:123.0 125:136.0 126:277.0 127:331.0 128:962.0 129:16447.0 130:3216.0 131:3281.0 132:1286.0 133:6166.0 134:438.0 135:149.0 137:248.0 138:58.0 140:42.0 141:1434.0 142:316.0 143:1702.0 144:1107.0 145:329.0 146:190.0 147:18808.0 148:3552.0 149:2323.0 150:140.0 153:893.0 154:952.0 155:488.0 157:4243.0 158:2100.0 159:570.0 161:55.0 162:41.0 163:384.0 165:121.0 166:88.0 168:313.0 169:675.0 170:704.0 171:2653.0 173:5548.0 174:1158.0 175:84.0 177:135.0 178:16.0 180:14.0 184:226.0 185:748.0 186:872.0 187:280.0 189:1900.0 190:477.0 191:510.0 192:134.0 194:27.0 195:343.0 196:241.0 197:149.0 198:137.0 200:810.0 201:588.0 202:8508.0 203:1305.0 204:1920.0 205:8310.0 206:1430.0 207:844.0 208:107.0 209:162.0 210:301.0 211:207.0 212:393.0 213:1335.0 214:244.0 215:230.0 216:103.0 217:3185.0 221:188.0 222:38.0 223:133.0 225:171.0 226:20.0 227:304.0 228:120.0 229:833.0 230:291.0 231:1428.0 232:218.0 233:43.0 234:15.0 236:26.0 237:189.0 238:319.0 239:97.0 241:36.0 242:96.0 243:2060.0 244:493.0 245:223.0 246:329.0 247:92.0 248:39.0 250:54.0 252:13.0 253:29.0 254:40.0 255:338.0 256:115.0 257:45.0 258:71.0 259:77.0 260:19.0 261:49.0 262:19.0 263:25.0 264:23.0 265:53.0 269:302.0 270:80.0 271:28.0 274:1973.0 275:432.0 276:56.0 278:116.0 283:50.0 284:72.0 285:249.0 286:96.0 288:22.0 289:54.0 290:12.0 292:45.0 294:13.0 296:39.0 297:25.0 298:23.0 299:96.0 300:113.0 301:114.0 302:78.0 303:151.0 304:65.0 305:209.0 306:51.0 307:88.0 309:26.0 310:14.0 311:23.0 312:72.0 313:43.0 314:41.0 315:18.0 316:12.0 317:19.0 318:21.0 319:3357.0 320:887.0 321:437.0 322:81.0 323:22.0 327:146.0 330:24.0 332:42.0 333:1104.0 334:367.0 335:137.0 336:46.0 341:33.0 342:63.0 344:11.0 345:138.0 346:33.0 347:35.0 352:28.0 354:15.0 357:18.0 358:46.0 361:21.0 365:47.0 366:40.0 374:25.0 375:12.0 376:25.0 377:19.0 379:14.0 390:42.0 391:20.0 392:54.0 401:37.0 402:58.0 406:30.0 410:21.0 411:15.0 412:27.0 419:27.0 421:31.0 424:15.0 425:76.0 426:5.0 428:29.0 429:19.0 430:19.0 431:22.0 432:37.0 433:33.0 434:33.0 435:67.0 436:39.0 438:36.0 439:35.0 440:13.0 441:13.0 442:48.0 444:16.0 446:25.0 447:21.0 451:23.0 452:30.0 453:13.0 454:20.0 457:13.0 460:44.0 462:29.0 464:52.0 466:13.0 470:20.0 471:28.0 480:23.0 481:24.0 482:12.0 487:17.0 490:29.0 491:15.0 495:12.0 498:12.0
N-acetylaspartic acid	548028	158	C01042	65065	OTCCIMWXFLJLIA-BYPYZUCNSA-N	85:424.0 86:274.0 87:183.0 88:123.0 93:100.0 94:61.0 95:123.0 98:237.0 99:211.0 100:820.0 101:420.0 102:186.0 103:219.0 104:72.0 107:36.0 109:95.0 110:133.0 111:191.0 112:302.0 113:107.0 114:107.0 115:220.0 116:1962.0 117:4292.0 118:543.0 119:205.0 120:45.0 121:29.0 123:35.0 124:18.0 128:132.0 129:1942.0 130:860.0 131:1103.0 132:1033.0 133:678.0 134:131.0 135:58.0 137:52.0 138:25.0 139:83.0 141:46.0 142:642.0 143:109.0 144:1199.0 145:624.0 146:252.0 147:1572.0 148:266.0 149:297.0 151:35.0 155:93.0 156:56.0 157:132.0 158:3465.0 159:580.0 160:1711.0 161:203.0 162:102.0 163:31.0 166:17.0 167:26.0 170:34.0 171:110.0 172:201.0 173:129.0 174:83.0 179:19.0 184:139.0 185:132.0 186:262.0 187:147.0 201:162.0 202:982.0 203:136.0 204:70.0 207:49.0 214:212.0 215:44.0 216:38.0 217:182.0 222:28.0 227:15.0 228:17.0 229:99.0 230:19.0 232:51.0 233:19.0 234:40.0 235:17.0 236:14.0 242:21.0 245:363.0 246:110.0 247:42.0 251:20.0 253:25.0 254:20.0 255:19.0 257:566.0 258:149.0 259:66.0 262:25.0 263:36.0 265:28.0 266:28.0 271:16.0 272:24.0 273:14.0 274:14.0 275:127.0 276:121.0 279:26.0 283:20.0 285:18.0 287:39.0 292:20.0 297:17.0 298:16.0 300:31.0 304:317.0 309:24.0 311:29.0 319:21.0 321:12.0 326:19.0 327:27.0 328:17.0 329:21.0 331:14.0 332:24.0 335:39.0 338:13.0 342:20.0 344:20.0 345:12.0 346:20.0 348:16.0 350:21.0 351:22.0 354:35.0 356:22.0 357:25.0 359:21.0 360:22.0 361:30.0 362:28.0 363:17.0 367:14.0 369:32.0 370:21.0 374:31.0 377:32.0 378:26.0 380:24.0 382:30.0 386:17.0 389:13.0 390:19.0 395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0
myristic acid	634414	285	C06424	11005	TUNFSRHWOTWDNC-UHFFFAOYSA-N	85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0
myo-inositol	730022	305	C00137	892	CDAISMWEOUEBRE-UHFFFAOYSA-N	85:113.0 86:491.0 87:31.0 88:19.0 89:298.0 90:43.0 95:6.0 99:170.0 100:411.0 101:320.0 102:164.0 103:3399.0 104:366.0 105:2.0 107:22.0 108:49.0 109:262.0 111:243.0 112:149.0 113:176.0 114:90.0 115:187.0 116:296.0 117:1042.0 118:228.0 119:212.0 121:1.0 123:6.0 124:38.0 125:22.0 126:73.0 127:67.0 128:163.0 129:4240.0 130:611.0 131:1566.0 132:262.0 133:3203.0 134:572.0 135:421.0 136:43.0 138:92.0 139:9.0 140:9.0 142:100.0 143:992.0 144:486.0 145:176.0 147:12285.0 148:1910.0 149:1382.0 150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0
monomyristin	838305	343		79050	DCBSHORRWZKAKO-UHFFFAOYSA-N	85:2267.0 86:155.0 87:266.0 88:191.0 89:1079.0 90:93.0 93:174.0 94:140.0 95:2721.0 96:151.0 97:1617.0 98:472.0 99:467.0 100:29.0 101:4826.0 102:358.0 103:3998.0 104:229.0 105:244.0 107:108.0 109:1496.0 111:983.0 112:118.0 113:245.0 115:330.0 116:2438.0 117:3520.0 118:294.0 119:216.0 121:96.0 123:657.0 125:76.0 128:28.0 129:4386.0 130:725.0 131:2022.0 132:732.0 133:2276.0 134:181.0 135:134.0 137:256.0 145:1464.0 146:417.0 147:8808.0 148:1061.0 149:936.0 150:58.0 151:79.0 153:13.0 159:64.0 161:41.0 163:99.0 164:31.0 173:19.0 175:278.0 176:56.0 187:340.0 188:164.0 201:157.0 203:2189.0 204:309.0 205:1163.0 206:153.0 211:2815.0 212:280.0 218:167.0 219:80.0 243:73.0 257:27.0 285:211.0 286:68.0 301:14.0 342:56.0 343:4558.0 344:1674.0 345:354.0 431:153.0 432:20.0
methionine sulfoxide	637588	128	C02989	158980	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	85:111.0 86:364.0 88:603.0 89:480.0 90:1509.0 91:197.0 92:84.0 93:154.0 95:15.0 97:671.0 98:290.0 99:172.0 100:3967.0 101:724.0 102:1925.0 103:992.0 104:302.0 105:398.0 108:181.0 110:1218.0 111:125.0 112:950.0 113:82.0 114:1237.0 115:308.0 116:243.0 117:622.0 118:349.0 119:370.0 120:31.0 126:441.0 127:60.0 128:36136.0 129:5558.0 130:2232.0 131:472.0 132:667.0 133:2030.0 134:1330.0 136:77.0 138:1.0 140:9884.0 141:638.0 143:55.0 144:505.0 146:380.0 147:4820.0 148:757.0 149:610.0 150:71.0 151:84.0 157:49.0 158:144.0 159:352.0 160:1359.0 161:311.0 162:266.0 163:247.0 164:45.0 169:14.0 171:3.0 172:234.0 173:91.0 174:5.0 175:42.0 176:149.0 177:86.0 178:109.0 183:7.0 184:291.0 185:19.0 186:113.0 188:427.0 189:86.0 190:4.0 191:349.0 193:3.0 201:27.0 202:2187.0 203:476.0 204:164.0 205:152.0 206:114.0 207:83.0 213:14.0 216:58.0 217:555.0 218:1713.0 219:444.0 220:125.0 221:79.0 222:28.0 227:1.0 228:68.0 229:113.0 230:7.0 231:13.0 232:170.0 233:83.0 234:24.0 243:124.0 244:54.0 245:34.0 246:45.0 247:186.0 248:830.0 249:237.0 250:91.0 254:1.0 256:7.0 257:16.0 258:52.0 260:292.0 261:47.0 262:1.0 265:208.0 276:202.0 277:12.0 278:632.0 279:82.0 280:88.0 285:4.0 299:5.0 300:46.0 301:7690.0 302:1276.0 303:801.0 304:95.0 305:194.0 318:126.0 319:1.0 336:23.0 343:2.0 348:23.0 359:1.0 360:7.0 375:185.0 377:26.0 413:14.0 418:110.0 419:14.0 437:28.0 473:12.0
methionine	483560	176	C00073	6137	FFEARJCKVFRZRR-BYPYZUCNSA-N	86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 102:175.0 103:199.0 104:109.0 105:441.0 107:31.0 114:409.0 115:107.0 117:136.0 118:21.0 122:14.0 128:6524.0 129:603.0 130:496.0 131:1184.0 132:354.0 134:118.0 144:59.0 145:49.0 146:97.0 147:486.0 148:243.0 149:200.0 151:51.0 159:53.0 160:202.0 161:47.0 162:43.0 163:30.0 164:16.0 172:30.0 174:90.0 175:14.0 176:5168.0 177:722.0 178:375.0 179:63.0 181:18.0 184:26.0 187:28.0 188:179.0 189:50.0 192:17.0 195:32.0 200:36.0 202:297.0 203:128.0 204:26.0 206:36.0 218:197.0 219:341.0 220:144.0 221:12.0 232:121.0 243:25.0 250:223.0 251:39.0 252:28.0 257:15.0 266:26.0 270:19.0 277:18.0 278:32.0 279:13.0 285:24.0 292:16.0 293:161.0 295:33.0 301:18.0 305:14.0 307:18.0 308:14.0 322:26.0 331:18.0 351:27.0 357:13.0 375:33.0 462:14.0 477:15.0
methanolphosphate	289520	241		13130	CAAULPUQFIIOTL-UHFFFAOYSA-N	91:189.0 98:118.0 99:213.0 109:13.0 110:42.0 115:116.0 117:125.0 118:94.0 119:81.0 121:107.0 122:6.0 123:105.0 130:13.0 133:646.0 134:53.0 135:408.0 136:125.0 137:176.0 143:34.0 144:4.0 151:78.0 158:18.0 160:2.0 163:856.0 164:67.0 165:58.0 167:92.0 168:16.0 181:147.0 184:128.0 195:233.0 198:4.0 210:1.0 211:438.0 212:72.0 213:19.0 225:3.0 228:46.0 239:1.0 241:2338.0 242:433.0 243:249.0 244:9.0 256:169.0 257:14.0 282:5.0 301:9.0 308:8.0 313:2.0 385:2.0 396:4.0 461:16.0
melibiose	988497	361	C05402	440658	DLRVVLDZNNYCBX-ABXHMFFYSA-N	87:30.0 88:14.0 89:775.0 90:43.0 96:163.0 99:91.0 100:296.0 101:841.0 102:257.0 103:3880.0 104:223.0 105:205.0 109:146.0 113:136.0 114:48.0 116:215.0 117:1162.0 118:29.0 125:3.0 129:2842.0 130:613.0 131:483.0 133:1258.0 134:133.0 135:18.0 137:14.0 138:29.0 139:3.0 140:57.0 141:70.0 142:53.0 143:226.0 145:162.0 147:3683.0 148:373.0 149:291.0 150:67.0 153:61.0 154:4.0 155:526.0 156:117.0 157:540.0 158:101.0 159:47.0 160:1690.0 161:781.0 162:278.0 163:389.0 164:70.0 165:91.0 169:1889.0 170:278.0 171:145.0 172:61.0 173:100.0 176:31.0 177:71.0 179:124.0 180:16.0 181:34.0 183:32.0 186:4.0 187:56.0 189:436.0 190:7.0 191:1183.0 192:239.0 193:124.0 195:89.0 197:97.0 198:12.0 201:163.0 202:211.0 203:325.0 204:5949.0 205:1345.0 206:592.0 207:485.0 208:329.0 209:154.0 210:22.0 212:34.0 214:45.0 215:17.0 216:3.0 217:2929.0 218:791.0 219:477.0 220:7.0 224:80.0 225:31.0 227:26.0 229:69.0 230:122.0 231:221.0 232:116.0 233:111.0 234:57.0 235:108.0 236:7.0 237:115.0 239:129.0 240:14.0 243:750.0 244:167.0 245:251.0 246:97.0 247:145.0 248:12.0 249:174.0 250:7.0 251:101.0 253:113.0 254:47.0 255:17.0 256:46.0 257:77.0 259:70.0 261:9.0 263:41.0 264:5.0 265:71.0 266:44.0 268:64.0 271:584.0 272:150.0 273:302.0 274:65.0 275:121.0 276:46.0 277:125.0 278:19.0 279:85.0 280:72.0 281:472.0 283:40.0 284:66.0 285:16.0 287:11.0 290:25.0 291:99.0 292:5.0 293:42.0 295:96.0 296:89.0 297:74.0 298:2.0 300:54.0 303:11.0 305:210.0 306:149.0 307:183.0 309:9.0 312:50.0 313:60.0 314:1.0 317:41.0 318:69.0 319:379.0 320:236.0 321:76.0 322:2.0 323:75.0 324:34.0 326:111.0 327:2.0 328:186.0 329:121.0 330:20.0 331:202.0 332:106.0 333:27.0 334:22.0 335:12.0 336:4.0 338:32.0 340:40.0 341:88.0 342:134.0 343:114.0 346:19.0 347:25.0 349:19.0 353:19.0 354:19.0 355:35.0 356:109.0 357:129.0 358:76.0 360:47.0 361:2637.0 362:939.0 363:548.0 364:136.0 365:17.0 366:7.0 368:53.0 369:9.0 371:45.0 372:15.0 374:13.0 382:7.0 385:50.0 386:13.0 387:1.0 397:18.0 399:15.0 401:51.0 404:9.0 413:17.0 414:50.0 415:220.0 416:57.0 417:3.0 418:19.0 419:32.0 420:3.0 421:10.0 429:153.0 430:3.0 431:44.0 443:18.0 448:11.0 450:22.0 451:53.0 452:47.0 453:3.0 470:9.0 474:25.0 475:64.0 476:9.0 477:62.0 481:1.0 488:38.0 489:53.0 490:10.0 491:135.0
melezitose	1146704	361	C08243	92817	QWIZNVHXZXRPDR-WSCXOGSTSA-N	85:2882.0 86:356.0 87:1453.0 88:717.0 89:2493.0 90:260.0 94:146.0 95:522.0 96:449.0 97:1475.0 98:147.0 99:1815.0 100:130.0 101:4813.0 102:1108.0 103:59199.0 104:5259.0 105:2332.0 106:118.0 108:29.0 109:3609.0 110:126.0 111:1525.0 112:231.0 113:2422.0 114:582.0 115:2067.0 116:2464.0 117:12895.0 118:1303.0 119:1375.0 120:19.0 121:68.0 123:27.0 125:469.0 126:29.0 127:1837.0 128:405.0 129:57490.0 130:6758.0 131:7719.0 132:1136.0 133:10410.0 134:1065.0 135:970.0 136:144.0 137:56.0 139:1283.0 140:371.0 141:1449.0 142:1960.0 143:9038.0 144:1068.0 145:2592.0 146:379.0 147:52410.0 148:8339.0 149:6831.0 150:806.0 151:697.0 152:135.0 153:1613.0 154:475.0 155:9749.0 156:1552.0 157:9544.0 158:1164.0 159:1350.0 160:98.0 161:1609.0 162:160.0 163:1426.0 164:192.0 165:163.0 166:132.0 167:773.0 168:83.0 169:38080.0 170:5755.0 171:4076.0 172:414.0 173:2115.0 174:375.0 175:1235.0 176:228.0 177:1453.0 178:156.0 179:253.0 180:69.0 181:1017.0 182:473.0 183:2982.0 184:570.0 185:615.0 186:57.0 187:537.0 188:109.0 189:10384.0 190:2641.0 191:19488.0 192:3548.0 193:1740.0 194:128.0 195:427.0 196:101.0 197:468.0 198:90.0 199:1485.0 200:252.0 201:678.0 202:384.0 203:3774.0 204:71887.0 205:18576.0 206:6935.0 207:1046.0 208:255.0 209:388.0 211:123.0 212:8.0 213:115.0 215:1818.0 216:596.0 217:54012.0 218:12434.0 219:5882.0 220:1008.0 221:2391.0 222:643.0 223:614.0 224:95.0 225:141.0 226:1.0 227:992.0 228:215.0 229:3205.0 230:6263.0 231:4755.0 232:1547.0 233:1894.0 234:607.0 235:387.0 236:33.0 237:97.0 238:31.0 239:199.0 241:1109.0 242:389.0 243:13574.0 244:3193.0 245:3755.0 246:777.0 247:2649.0 248:474.0 249:347.0 250:85.0 251:237.0 252:77.0 253:319.0 254:91.0 255:605.0 256:208.0 257:1959.0 258:580.0 259:1372.0 260:387.0 261:203.0 262:99.0 263:606.0 264:129.0 265:593.0 266:225.0 267:32.0 268:40.0 269:141.0 270:355.0 271:22099.0 272:5550.0 273:3465.0 274:627.0 275:684.0 276:181.0 277:243.0 278:231.0 279:256.0 280:55.0 282:284.0 283:184.0 284:85.0 285:134.0 286:1.0 287:228.0 288:141.0 289:735.0 290:186.0 291:1916.0 292:717.0 293:618.0 294:195.0 295:208.0 296:11.0 297:102.0 298:47.0 301:321.0 302:71.0 303:225.0 304:353.0 305:2430.0 306:1647.0 307:654.0 308:225.0 309:79.0 310:45.0 311:23.0 312:31.0 313:146.0 314:3.0 315:57.0 316:9.0 317:1373.0 318:575.0 319:4153.0 320:1316.0 321:643.0 322:175.0 323:99.0 324:26.0 325:264.0 326:43.0 327:39.0 328:142.0 329:161.0 330:91.0 331:3493.0 332:1321.0 333:954.0 334:241.0 335:125.0 336:50.0 337:39.0 338:50.0 339:24.0 340:93.0 341:216.0 342:36.0 343:222.0 344:261.0 345:798.0 346:313.0 347:419.0 348:121.0 349:189.0 350:19.0 351:34.0 355:516.0 356:95.0 357:45.0 359:271.0 360:1648.0 361:56898.0 362:19927.0 363:9358.0 364:2199.0 365:651.0 366:186.0 367:37.0 368:39.0 369:123.0 370:14.0 371:68.0 372:39.0 373:61.0 374:42.0 377:214.0 378:87.0 379:140.0 381:14.0 383:67.0 384:7.0 385:87.0 386:14.0 387:58.0 388:12.0 391:53.0 392:29.0 393:448.0 394:149.0 395:52.0 397:26.0 398:34.0 399:32.0 401:182.0 402:105.0 403:127.0 404:44.0 405:69.0 406:77.0 407:143.0 408:53.0 409:13.0 413:13.0 415:94.0 417:99.0 418:37.0 419:7.0 420:10.0 421:1.0 422:1.0 423:14.0 428:1.0 429:98.0 430:30.0 433:48.0 434:29.0 435:194.0 436:80.0 437:193.0 438:95.0 439:89.0 440:9.0 441:40.0 443:7.0 445:29.0 448:4.0 449:8.0 450:221.0 451:2247.0 452:1104.0 453:481.0 454:133.0 459:33.0 460:8.0 461:42.0 462:33.0 463:43.0 464:27.0 467:19.0 468:14.0 469:45.0 470:4.0 471:8.0 472:1.0 473:65.0 474:33.0 475:104.0 476:67.0 477:55.0 479:47.0 480:9.0 488:37.0 489:102.0 490:81.0 491:100.0 493:2.0
mannose	645856	205	C00159	18950	WQZGKKKJIJFFOK-QTVWNMPRSA-N	85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 292:49.0 305:37.0 306:15.0 307:39.0 318:47.0 319:1902.0 320:541.0 322:17.0 372:13.0 476:16.0
maltotriose	1176044	361	C01835	439586	FYGDTMLNYKFZSV-DZOUCCHMSA-N	85:2289.0 86:1107.0 87:1856.0 88:1048.0 89:11031.0 90:1060.0 91:652.0 92:201.0 93:121.0 94:240.0 95:525.0 96:664.0 97:2907.0 98:443.0 99:1934.0 100:3182.0 101:6896.0 102:3193.0 103:45196.0 104:4117.0 105:5028.0 106:356.0 107:488.0 108:225.0 109:2412.0 110:402.0 111:1693.0 112:454.0 113:1828.0 114:1470.0 115:2305.0 116:3828.0 117:26968.0 118:2734.0 119:2261.0 120:199.0 121:186.0 122:101.0 123:327.0 124:115.0 125:542.0 126:475.0 127:1865.0 128:966.0 129:30243.0 130:4702.0 131:6482.0 132:1317.0 133:13076.0 134:1734.0 135:1511.0 136:155.0 137:205.0 138:228.0 139:697.0 140:399.0 141:1093.0 142:1869.0 143:6172.0 144:1017.0 145:1934.0 146:525.0 147:62194.0 148:10008.0 149:7621.0 150:872.0 151:759.0 152:390.0 153:1283.0 154:567.0 155:4835.0 156:1138.0 157:6574.0 158:1428.0 159:1156.0 160:10813.0 161:2113.0 162:643.0 163:2008.0 164:349.0 165:347.0 166:199.0 167:676.0 168:625.0 169:19409.0 170:3049.0 171:2178.0 172:654.0 173:1659.0 174:596.0 175:1053.0 176:284.0 177:1027.0 178:275.0 179:404.0 180:324.0 181:585.0 182:396.0 183:1886.0 184:462.0 185:496.0 186:558.0 187:518.0 188:287.0 189:7922.0 190:1981.0 191:14768.0 192:2637.0 193:1619.0 194:343.0 195:709.0 196:437.0 197:416.0 198:406.0 199:1334.0 200:272.0 201:710.0 202:389.0 203:2486.0 204:95082.0 205:30222.0 206:10352.0 207:3864.0 208:842.0 209:365.0 210:1334.0 211:416.0 212:147.0 213:164.0 214:217.0 215:1155.0 216:1271.0 217:29745.0 218:6822.0 219:3269.0 220:566.0 221:1997.0 222:387.0 223:542.0 224:133.0 225:80.0 226:81.0 227:481.0 228:333.0 229:1792.0 230:1680.0 231:4564.0 232:1288.0 233:1482.0 234:591.0 235:280.0 236:76.0 237:116.0 238:60.0 239:203.0 240:297.0 241:785.0 242:601.0 243:8352.0 244:2503.0 245:2296.0 246:1033.0 247:857.0 248:226.0 249:112.0 250:43.0 251:72.0 252:79.0 254:142.0 255:396.0 256:545.0 257:1369.0 258:507.0 259:1348.0 260:417.0 261:325.0 262:479.0 263:347.0 264:157.0 265:362.0 266:113.0 267:151.0 268:312.0 269:653.0 270:544.0 271:11664.0 272:2971.0 273:1906.0 274:614.0 275:417.0 276:390.0 277:209.0 278:175.0 279:115.0 280:88.0 282:160.0 283:264.0 284:151.0 285:282.0 286:135.0 287:203.0 288:193.0 289:696.0 290:170.0 291:861.0 292:350.0 293:241.0 294:122.0 295:142.0 296:104.0 297:146.0 298:78.0 299:121.0 300:970.0 301:309.0 302:197.0 303:190.0 304:260.0 305:1672.0 306:669.0 307:593.0 308:106.0 309:153.0 310:86.0 311:108.0 312:39.0 313:285.0 314:136.0 315:117.0 316:68.0 317:816.0 318:578.0 319:2906.0 320:948.0 321:489.0 322:147.0 323:77.0 324:47.0 325:28.0 327:116.0 328:143.0 329:101.0 330:140.0 331:1406.0 332:910.0 333:576.0 334:248.0 335:147.0 336:63.0 337:94.0 338:64.0 339:32.0 340:36.0 342:78.0 343:130.0 344:170.0 345:434.0 346:247.0 347:192.0 348:97.0 350:59.0 351:71.0 353:31.0 354:32.0 355:152.0 356:69.0 357:106.0 358:177.0 359:565.0 360:1595.0 361:29909.0 362:11460.0 363:5188.0 364:1341.0 365:490.0 366:130.0 367:61.0 368:31.0 369:38.0 371:49.0 372:35.0 373:127.0 374:147.0 375:72.0 376:127.0 377:137.0 378:113.0 379:121.0 380:53.0 381:48.0 382:35.0 383:39.0 385:108.0 386:58.0 387:81.0 388:97.0 389:91.0 390:295.0 391:201.0 392:68.0 393:116.0 394:66.0 395:52.0 396:29.0 397:38.0 398:43.0 399:61.0 400:58.0 401:123.0 403:97.0 404:65.0 405:84.0 406:56.0 407:83.0 408:72.0 409:83.0 410:58.0 411:39.0 412:25.0 413:33.0 414:45.0 416:67.0 417:63.0 418:39.0 419:56.0 420:60.0 421:113.0 422:36.0 423:37.0 424:33.0 426:25.0 427:54.0 428:49.0 429:63.0 430:66.0 432:66.0 433:83.0 434:56.0 435:121.0 436:88.0 437:45.0 438:39.0 439:38.0 440:36.0 441:42.0 443:29.0 444:40.0 445:36.0 446:39.0 447:60.0 448:99.0 449:96.0 450:263.0 451:805.0 452:454.0 453:245.0 454:100.0 455:46.0 456:31.0 457:19.0 458:21.0 460:43.0 462:17.0 463:53.0 464:94.0 465:74.0 466:71.0 467:56.0 468:40.0 469:36.0 470:45.0 471:26.0 472:40.0 473:30.0 474:54.0 475:80.0 476:84.0 477:73.0 478:152.0 479:267.0 480:1115.0 481:722.0 482:370.0 483:155.0 485:36.0 486:21.0 487:65.0 488:39.0 489:42.0 490:41.0 492:32.0 493:43.0 494:38.0 495:47.0 496:47.0 497:50.0 499:13.0 500:16.0
maltotriitol	1216941	361				85:344.0 86:62.0 87:146.0 88:67.0 89:231.0 90:34.0 96:78.0 97:109.0 98:42.0 99:151.0 101:600.0 103:3760.0 104:329.0 105:165.0 109:241.0 111:105.0 113:215.0 114:59.0 115:157.0 116:208.0 117:1427.0 129:3771.0 130:299.0 131:741.0 133:982.0 143:550.0 145:147.0 147:4744.0 148:805.0 149:720.0 153:26.0 155:373.0 156:121.0 157:436.0 159:25.0 161:28.0 169:1702.0 170:193.0 171:205.0 173:111.0 177:83.0 183:72.0 189:544.0 190:98.0 191:2595.0 192:426.0 194:84.0 199:54.0 201:36.0 203:134.0 204:5977.0 205:1340.0 206:517.0 207:143.0 215:35.0 217:2775.0 218:716.0 219:231.0 222:61.0 229:97.0 231:179.0 233:47.0 243:652.0 244:133.0 245:136.0 257:35.0 265:40.0 271:700.0 272:124.0 273:158.0 291:103.0 292:17.0 305:92.0 317:66.0 319:136.0 331:107.0 341:71.0 345:26.0 360:52.0 361:3642.0 362:1208.0 363:573.0 364:147.0 451:59.0
maltose	946601	204	C00208	439186	GUBGYTABKSRVRQ-PICCSMPSSA-N	85:18.0 86:40.0 87:38.0 89:640.0 90:50.0 94:3.0 95:51.0 96:226.0 97:52.0 98:60.0 99:10.0 100:262.0 101:31.0 102:157.0 103:2571.0 104:171.0 105:231.0 108:7.0 109:86.0 111:17.0 112:13.0 113:130.0 114:62.0 116:82.0 117:1560.0 118:98.0 119:98.0 125:5.0 127:10.0 128:39.0 129:1849.0 130:331.0 131:223.0 132:24.0 133:813.0 134:81.0 140:25.0 141:77.0 142:107.0 143:428.0 145:58.0 147:3256.0 148:427.0 149:324.0 150:26.0 151:72.0 153:172.0 154:645.0 155:415.0 156:509.0 157:424.0 158:111.0 159:44.0 160:636.0 161:170.0 162:19.0 163:205.0 164:29.0 165:12.0 167:23.0 168:29.0 169:1498.0 170:149.0 171:74.0 173:51.0 174:285.0 175:35.0 177:64.0 179:112.0 180:55.0 183:16.0 184:2.0 185:19.0 189:468.0 190:38.0 191:829.0 192:158.0 193:141.0 195:14.0 198:67.0 199:25.0 201:40.0 203:320.0 204:4249.0 205:1631.0 206:496.0 208:114.0 210:84.0 212:27.0 213:4.0 215:9.0 216:59.0 217:2396.0 218:581.0 219:223.0 220:68.0 221:182.0 222:39.0 224:3.0 225:17.0 226:21.0 229:144.0 230:46.0 231:198.0 232:58.0 233:75.0 234:9.0 235:1.0 239:35.0 240:58.0 241:13.0 242:16.0 243:478.0 244:130.0 245:97.0 246:25.0 247:96.0 248:12.0 250:47.0 253:12.0 254:8.0 255:2.0 256:5.0 257:34.0 259:48.0 262:31.0 267:41.0 268:121.0 270:12.0 271:435.0 272:78.0 273:36.0 274:7.0 276:31.0 277:35.0 279:21.0 281:38.0 283:32.0 287:14.0 293:2.0 295:3.0 300:85.0 301:6.0 304:12.0 305:57.0 306:8.0 311:4.0 312:28.0 316:2.0 317:32.0 319:490.0 320:177.0 321:32.0 322:21.0 325:25.0 327:37.0 329:34.0 331:120.0 332:35.0 344:21.0 345:23.0 355:21.0 356:47.0 360:65.0 361:2593.0 362:908.0 363:420.0 364:61.0 365:43.0 366:24.0 368:5.0 370:6.0 375:15.0 378:8.0 379:19.0 383:1.0 388:12.0 390:30.0 391:7.0 398:50.0 400:33.0 401:44.0 415:58.0 420:25.0 423:9.0 426:1.0 451:20.0 453:2.0 477:8.0 480:84.0 481:2.0 482:8.0 486:18.0 494:39.0 495:20.0
maltitol	976828	361	D04845	493591	VQHSOMBJVWLPSR-WUJBLJFYSA-N	85:3520.0 86:1058.0 87:4048.0 88:2717.0 89:13864.0 90:1254.0 91:1100.0 92:224.0 93:536.0 94:531.0 95:1398.0 96:393.0 97:5331.0 98:793.0 99:3677.0 100:559.0 101:13808.0 102:2729.0 103:123175.0 104:12108.0 105:5982.0 106:394.0 107:504.0 108:158.0 109:3358.0 110:352.0 111:3577.0 112:570.0 113:4772.0 114:1142.0 115:4247.0 116:5894.0 117:73813.0 118:7390.0 119:5408.0 120:474.0 121:357.0 122:75.0 123:224.0 124:33.0 125:800.0 126:381.0 127:2611.0 128:633.0 129:64647.0 130:8478.0 131:15384.0 132:2277.0 133:28770.0 134:4006.0 135:3121.0 136:358.0 137:306.0 138:40.0 139:1498.0 140:427.0 141:2437.0 142:2396.0 143:13677.0 144:1977.0 145:3505.0 146:691.0 147:177479.0 148:28568.0 149:20650.0 150:2481.0 151:1793.0 152:330.0 153:2297.0 154:783.0 155:10481.0 156:1996.0 157:10864.0 158:1694.0 159:2384.0 160:410.0 161:2045.0 162:465.0 163:3512.0 164:623.0 165:401.0 166:252.0 167:1763.0 168:415.0 169:34689.0 170:5550.0 171:3237.0 172:495.0 173:1827.0 174:429.0 175:3288.0 176:589.0 177:2152.0 178:381.0 179:427.0 180:112.0 181:734.0 182:318.0 183:9029.0 184:1388.0 185:1063.0 186:220.0 187:936.0 188:249.0 189:17351.0 190:4366.0 191:35880.0 192:6374.0 193:3358.0 194:441.0 195:468.0 196:136.0 197:357.0 198:104.0 199:977.0 200:178.0 201:1082.0 202:729.0 203:5341.0 204:114103.0 205:60036.0 206:17569.0 207:6715.0 208:1179.0 209:523.0 210:84.0 211:265.0 212:43.0 213:219.0 214:109.0 215:2430.0 216:874.0 217:104520.0 218:24961.0 219:11673.0 220:1919.0 221:5809.0 222:1245.0 223:904.0 224:190.0 225:210.0 226:26.0 227:925.0 228:349.0 229:4176.0 230:2424.0 231:16582.0 232:3910.0 233:2830.0 234:637.0 235:440.0 236:99.0 237:163.0 238:33.0 239:676.0 240:197.0 241:1257.0 242:705.0 243:14842.0 244:3766.0 245:3745.0 246:878.0 247:1683.0 248:364.0 249:271.0 250:117.0 251:65.0 252:23.0 253:46.0 254:108.0 255:4921.0 256:1375.0 257:2911.0 258:848.0 259:3237.0 260:752.0 261:533.0 262:160.0 263:390.0 264:113.0 265:1179.0 266:300.0 267:242.0 268:64.0 269:191.0 270:189.0 271:13599.0 272:3358.0 273:3392.0 274:706.0 275:475.0 276:133.0 277:1140.0 278:723.0 279:494.0 280:145.0 281:61.0 282:15.0 283:186.0 284:88.0 285:123.0 286:52.0 287:203.0 288:168.0 289:384.0 290:199.0 291:2749.0 292:850.0 293:576.0 294:139.0 295:121.0 296:27.0 297:109.0 298:78.0 299:38.0 300:27.0 301:139.0 302:43.0 303:262.0 304:449.0 305:3471.0 306:2128.0 307:6924.0 308:2098.0 309:971.0 310:184.0 311:93.0 312:35.0 313:114.0 314:95.0 315:105.0 316:106.0 317:1279.0 318:807.0 319:11261.0 320:3507.0 321:1910.0 322:427.0 323:111.0 324:13.0 325:8.0 326:38.0 327:41.0 328:16.0 329:316.0 330:272.0 331:5657.0 332:2473.0 333:1511.0 334:459.0 335:225.0 336:38.0 337:95.0 338:23.0 339:37.0 340:2.0 342:1.0 343:115.0 344:265.0 345:11020.0 346:3859.0 347:2086.0 348:452.0 349:242.0 350:76.0 351:45.0 353:42.0 355:4.0 356:15.0 357:37.0 358:5.0 359:345.0 360:1643.0 361:74783.0 362:26007.0 363:12623.0 364:2900.0 365:802.0 366:135.0 367:47.0 368:22.0 369:6.0 370:23.0 371:83.0 372:13.0 373:489.0 374:162.0 375:88.0 376:23.0 377:42.0 378:8.0 379:86.0 380:46.0 381:47.0 382:2.0 383:29.0 384:29.0 385:69.0 386:119.0 387:91.0 388:4.0 389:21.0 391:2.0 393:102.0 394:16.0 395:21.0 396:2.0 397:13.0 398:12.0 399:17.0 403:23.0 405:67.0 406:21.0 407:81.0 408:52.0 409:374.0 410:157.0 411:76.0 412:3.0 415:20.0 416:38.0 417:16.0 418:55.0 419:1046.0 420:533.0 421:1400.0 422:610.0 423:267.0 424:54.0 427:32.0 428:23.0 429:32.0 431:12.0 433:165.0 434:137.0 435:625.0 436:300.0 437:171.0 438:87.0 445:8.0 447:20.0 449:71.0 450:261.0 451:2355.0 452:1155.0 453:568.0 454:198.0 455:6.0 461:27.0 462:16.0 463:388.0 464:504.0 465:256.0 466:100.0 467:27.0 468:20.0 473:1.0 475:281.0 476:210.0 477:95.0 478:28.0 481:8.0 489:7.0
malonic acid	305372	233	C00383	867	OFOBLEOULBTSOW-UHFFFAOYSA-N	85:1026.0 86:1326.0 87:4220.0 88:2045.0 89:1145.0 90:185.0 91:256.0 93:120.0 94:177.0 95:78.0 96:135.0 97:304.0 98:370.0 99:12693.0 100:1810.0 101:5145.0 102:1329.0 103:2418.0 104:448.0 105:1540.0 107:59.0 108:167.0 109:3011.0 110:122.0 111:448.0 113:89.0 114:57.0 115:3728.0 116:2072.0 117:4257.0 118:696.0 119:863.0 120:61.0 122:131.0 124:104.0 126:90.0 127:206.0 130:370.0 131:7673.0 132:1197.0 133:10893.0 134:756.0 135:718.0 136:26.0 142:19.0 143:6135.0 144:614.0 145:238.0 146:486.0 147:256882.0 148:37671.0 149:20906.0 150:2075.0 151:512.0 152:667.0 153:174.0 154:3657.0 155:354.0 156:78.0 157:42.0 158:10.0 159:166.0 160:46.0 161:186.0 162:240.0 168:1714.0 169:758.0 173:694.0 174:243.0 175:5.0 185:67.0 186:4.0 189:1119.0 190:126.0 191:99.0 198:3.0 199:41.0 204:316.0 206:66.0 217:1244.0 218:176.0 219:84.0 226:10.0 232:9.0 233:9551.0 234:1502.0 235:769.0 236:103.0 248:1145.0 249:203.0 250:117.0 251:13.0 262:30.0 295:1.0 303:2.0 317:19.0 348:18.0 367:16.0 379:10.0 410:4.0 452:5.0 462:9.0 500:10.0
malic acid	463180	233	C00711	525	BJEPYKJPYRNKOW-UHFFFAOYSA-N	85:66.0 87:316.0 88:106.0 89:148.0 90:42.0 95:37.0 99:129.0 101:4462.0 102:488.0 103:641.0 104:93.0 105:294.0 115:533.0 116:432.0 117:2305.0 118:259.0 119:501.0 120:70.0 121:62.0 124:21.0 129:385.0 131:1945.0 132:129.0 133:6850.0 134:1075.0 135:667.0 136:51.0 137:33.0 139:20.0 142:41.0 143:745.0 144:107.0 145:145.0 147:21089.0 148:2969.0 149:2528.0 150:99.0 151:286.0 153:24.0 158:12.0 159:29.0 163:56.0 171:746.0 172:65.0 173:152.0 174:39.0 175:1710.0 176:253.0 177:569.0 178:101.0 185:29.0 189:1905.0 190:1476.0 191:1353.0 192:105.0 193:115.0 203:199.0 204:80.0 205:117.0 206:14.0 207:77.0 217:657.0 219:91.0 220:35.0 221:361.0 222:30.0 226:29.0 233:2954.0 234:575.0 235:253.0 236:55.0 245:1680.0 246:276.0 247:169.0 251:18.0 259:16.0 260:68.0 263:317.0 264:135.0 265:542.0 266:32.0 267:81.0 268:33.0 274:13.0 286:17.0 291:28.0 305:75.0 306:146.0 307:460.0 308:93.0 309:61.0 312:12.0 319:144.0 320:48.0 321:21.0 324:26.0 335:201.0 336:131.0 337:48.0 342:19.0 344:33.0 348:21.0 352:19.0 353:20.0 355:17.0 366:24.0 368:29.0 369:15.0 371:25.0 377:16.0 380:20.0 395:9.0 411:23.0 413:12.0 415:19.0 416:19.0 423:31.0 427:13.0 443:17.0 447:16.0 454:16.0 455:15.0 456:33.0 464:16.0 466:14.0 473:12.0 474:15.0 499:28.0
maleimide	245118	154	C07272	10935	PEEHTFAAVSWFBL-UHFFFAOYSA-N	85:294.0 86:375.0 87:61.0 88:60.0 92:7.0 93:188.0 94:171.0 96:191.0 97:130.0 99:129.0 100:1406.0 101:44.0 102:144.0 103:750.0 105:72.0 107:179.0 110:1243.0 111:89.0 114:287.0 115:459.0 116:31.0 117:256.0 126:37.0 127:659.0 128:781.0 130:926.0 131:244.0 133:167.0 134:886.0 135:5.0 141:1.0 144:9.0 146:57.0 147:1899.0 149:79.0 150:32.0 154:6151.0 155:630.0 156:263.0 157:17.0 160:56.0 167:18.0 168:5.0 169:26.0 174:58.0 184:406.0 187:80.0 188:53.0 190:183.0 191:64.0 201:20.0 218:40.0 219:68.0 226:2.0 229:3.0 265:23.0 283:2.0 330:19.0 350:7.0 370:3.0 392:2.0 467:2.0
lyxose	541086	217	C00476	439240	SRBFZHDQGSBBOR-AGQMPKSLSA-N	85:155.0 87:455.0 88:330.0 89:5647.0 90:390.0 94:48.0 96:79.0 99:377.0 100:2717.0 101:1492.0 102:600.0 103:35832.0 104:3052.0 105:1929.0 106:120.0 107:53.0 109:17.0 110:80.0 111:85.0 112:138.0 113:332.0 114:254.0 115:274.0 116:415.0 117:4160.0 118:270.0 119:534.0 121:96.0 126:187.0 127:203.0 128:129.0 129:3451.0 130:540.0 131:1760.0 133:4326.0 134:544.0 135:414.0 138:29.0 139:23.0 142:121.0 143:604.0 144:104.0 145:265.0 147:11644.0 148:1756.0 149:1176.0 150:87.0 151:52.0 156:52.0 157:285.0 158:127.0 159:146.0 160:2057.0 161:643.0 163:462.0 164:37.0 168:76.0 169:18.0 170:49.0 172:127.0 173:143.0 174:252.0 175:328.0 177:107.0 178:40.0 180:19.0 182:10.0 184:92.0 185:19.0 187:38.0 188:27.0 189:3312.0 190:546.0 191:972.0 197:13.0 198:41.0 200:81.0 201:64.0 202:13.0 203:105.0 204:825.0 205:1247.0 206:291.0 207:180.0 209:21.0 211:40.0 212:29.0 214:84.0 215:32.0 216:70.0 217:13018.0 218:2358.0 219:1336.0 221:178.0 225:22.0 227:35.0 229:54.0 230:64.0 231:147.0 232:101.0 233:691.0 234:215.0 235:110.0 236:35.0 237:35.0 238:26.0 240:36.0 243:43.0 244:23.0 248:66.0 249:43.0 250:47.0 251:18.0 252:22.0 256:40.0 258:21.0 262:190.0 263:16.0 264:31.0 274:38.0 277:628.0 278:197.0 279:156.0 280:60.0 281:33.0 282:13.0 287:25.0 289:19.0 291:16.0 292:48.0 293:37.0 301:26.0 302:18.0 305:37.0 306:30.0 307:3419.0 308:869.0 309:420.0 310:70.0 312:20.0 317:15.0 320:20.0 324:25.0 328:36.0 329:44.0 337:16.0 338:16.0 343:14.0 344:12.0 345:20.0 347:18.0 348:23.0 354:22.0 356:22.0 368:21.0 373:27.0 374:19.0 375:14.0 376:16.0 377:26.0 380:28.0 381:21.0 385:21.0 386:38.0 387:27.0 388:13.0 389:26.0 390:12.0 393:15.0 396:34.0 402:19.0 404:13.0 407:23.0 408:20.0 419:29.0 421:14.0 424:31.0 425:14.0 428:31.0 433:19.0 438:19.0 439:25.0 450:16.0 452:25.0 467:33.0 469:13.0 471:30.0 487:14.0 489:45.0 492:13.0 493:22.0 498:16.0 500:21.0
lyxitol	573587	217	C00532	439255	HEBKCHPVOIAQTA-IMJSIDKUSA-N	85:649.0 86:59.0 87:142.0 88:75.0 89:607.0 95:25.0 97:25.0 99:247.0 100:57.0 101:550.0 102:92.0 103:6136.0 104:480.0 105:198.0 106:44.0 111:98.0 112:73.0 113:193.0 114:48.0 115:140.0 116:225.0 117:3144.0 118:289.0 119:258.0 120:15.0 127:102.0 129:2235.0 130:260.0 131:777.0 133:1341.0 134:87.0 135:42.0 141:89.0 143:195.0 144:16.0 145:61.0 147:6082.0 148:964.0 149:538.0 150:39.0 151:43.0 157:231.0 158:21.0 160:137.0 177:54.0 189:540.0 190:85.0 191:309.0 203:174.0 204:488.0 205:1376.0 206:216.0 207:96.0 217:3703.0 218:809.0 219:291.0 220:32.0 221:109.0 225:17.0 226:17.0 231:27.0 233:18.0 243:85.0 244:50.0 258:24.0 261:22.0 265:13.0 267:18.0 277:132.0 278:58.0 279:41.0 280:13.0 287:16.0 289:17.0 306:27.0 307:408.0 308:138.0 309:59.0 319:290.0 320:103.0 321:74.0 358:14.0 372:24.0
lysine	663483	156	C00047	5962	KDXKERNSBIXSRK-YFKPBYRVSA-N	85:2755.0 86:29130.0 87:3786.0 88:12077.0 89:1291.0 90:709.0 92:136.0 93:103.0 94:668.0 95:313.0 96:506.0 97:609.0 98:2819.0 99:1955.0 100:31497.0 101:4429.0 102:7671.0 103:3645.0 104:565.0 105:379.0 106:83.0 107:97.0 108:128.0 109:134.0 110:753.0 111:416.0 112:6522.0 113:2018.0 114:7116.0 115:10574.0 116:3465.0 117:4929.0 118:1028.0 119:900.0 120:191.0 121:127.0 123:145.0 124:606.0 125:212.0 126:2585.0 127:890.0 128:26290.0 129:4466.0 130:10847.0 131:6738.0 132:4508.0 133:6149.0 134:1147.0 135:446.0 136:164.0 137:87.0 138:490.0 139:364.0 140:4779.0 141:959.0 142:2987.0 143:733.0 144:945.0 145:366.0 146:4631.0 147:19359.0 148:3405.0 149:2181.0 150:370.0 151:803.0 152:303.0 153:342.0 154:12756.0 155:4130.0 156:76791.0 157:11196.0 158:4511.0 159:694.0 160:1657.0 161:389.0 162:279.0 163:194.0 164:207.0 165:79.0 166:971.0 167:543.0 168:665.0 169:235.0 170:669.0 171:213.0 172:2443.0 173:538.0 174:56553.0 175:9869.0 176:4416.0 177:481.0 178:80.0 179:20.0 180:41.0 181:86.0 182:316.0 183:184.0 184:486.0 185:201.0 186:1848.0 187:494.0 188:654.0 189:497.0 190:228.0 191:1071.0 192:171.0 193:95.0 196:57.0 198:177.0 199:144.0 200:4730.0 201:916.0 202:1665.0 203:494.0 204:290.0 205:118.0 206:87.0 207:45.0 212:365.0 213:404.0 214:1612.0 215:693.0 216:761.0 217:481.0 218:2436.0 219:842.0 220:589.0 221:357.0 222:91.0 223:85.0 224:57.0 225:87.0 226:147.0 227:253.0 228:3361.0 229:965.0 230:9677.0 231:2065.0 232:926.0 233:166.0 234:84.0 235:45.0 236:25.0 237:33.0 238:339.0 239:231.0 240:411.0 241:153.0 242:132.0 243:169.0 244:261.0 245:108.0 246:149.0 247:62.0 248:108.0 249:44.0 250:50.0 252:44.0 253:45.0 254:1013.0 255:485.0 256:307.0 257:183.0 258:311.0 259:140.0 260:184.0 261:68.0 262:81.0 266:91.0 267:49.0 269:68.0 271:69.0 272:363.0 273:584.0 274:308.0 275:95.0 276:49.0 285:15.0 286:23.0 288:52.0 289:58.0 291:32.0 292:18.0 295:17.0 299:46.0 300:27.0 301:76.0 302:142.0 303:70.0 304:99.0 305:35.0 314:22.0 315:52.0 316:163.0 317:9077.0 318:3043.0 319:1317.0 320:285.0 321:73.0 322:19.0 326:18.0 327:34.0 328:63.0 329:762.0 330:344.0 331:155.0 332:56.0 334:20.0 335:20.0 337:28.0 338:20.0 343:19.0 346:16.0 347:42.0 349:20.0 351:18.0 352:15.0 353:17.0 354:22.0 356:91.0 358:26.0 361:25.0 362:33.0 363:32.0 365:20.0 366:23.0 367:29.0 368:14.0 369:34.0 371:31.0 372:23.0 373:22.0 374:31.0 376:27.0 377:24.0 382:23.0 384:22.0 385:22.0 391:133.0 392:93.0 393:29.0 395:17.0 397:25.0 398:16.0 401:21.0 406:23.0 408:14.0 409:19.0 416:16.0 417:14.0 418:40.0 419:156.0 420:97.0 422:18.0 423:30.0 424:15.0 425:15.0 427:23.0 432:30.0 433:63.0 434:524.0 435:309.0 436:172.0 437:60.0 438:30.0 441:28.0 443:12.0 446:23.0 447:26.0 449:14.0 450:20.0 451:22.0 452:31.0 455:19.0 457:30.0 458:22.0 459:18.0 461:20.0 463:15.0 464:21.0 465:13.0 467:39.0 468:12.0 469:30.0 473:16.0 476:20.0 482:14.0 484:28.0 485:18.0 491:18.0 493:21.0 494:13.0
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lignoceric acid	978597	132	C08320	11197	QZZGJDVWLFXDLK-UHFFFAOYSA-N	85:2380.0 86:760.0 89:854.0 91:551.0 92:193.0 93:904.0 94:146.0 95:3048.0 96:974.0 97:3155.0 98:2298.0 99:1510.0 102:139.0 105:433.0 107:88.0 109:1019.0 111:1448.0 112:385.0 113:495.0 116:1737.0 117:37070.0 118:3596.0 119:1601.0 120:87.0 121:738.0 123:159.0 125:482.0 129:17441.0 130:2113.0 131:3037.0 132:17484.0 133:6436.0 134:1239.0 135:1008.0 143:1648.0 145:11762.0 146:1599.0 153:158.0 154:47.0 155:259.0 159:1011.0 162:64.0 167:131.0 168:105.0 171:704.0 172:104.0 173:613.0 175:60.0 178:46.0 182:62.0 185:1219.0 186:188.0 187:689.0 188:219.0 196:24.0 199:47.0 201:2508.0 202:356.0 203:227.0 210:65.0 213:56.0 216:17.0 224:50.0 225:41.0 227:129.0 228:72.0 230:21.0 231:86.0 241:189.0 242:52.0 253:61.0 255:12.0 256:26.0 257:410.0 269:163.0 274:29.0 275:37.0 284:51.0 287:27.0 293:34.0 299:41.0 301:19.0 308:18.0 311:18.0 341:151.0 344:12.0 350:46.0 351:31.0 381:41.0 383:57.0 396:54.0 397:46.0 402:47.0 424:150.0 425:1636.0 426:841.0 427:222.0 439:56.0 440:411.0 441:90.0
levoglucosan	569637	204		2724705	TWNIBLMWSKIRAT-VFUOTHLCSA-N	85:775.0 87:165.0 88:163.0 89:177.0 90:42.0 91:21.0 92:2.0 95:13.0 97:132.0 98:53.0 99:731.0 100:180.0 101:2830.0 102:212.0 103:5456.0 104:270.0 105:366.0 109:317.0 111:424.0 112:33.0 113:818.0 114:131.0 115:724.0 116:1575.0 117:3643.0 118:337.0 119:568.0 120:38.0 125:69.0 126:44.0 127:263.0 129:5991.0 130:703.0 131:1830.0 132:221.0 133:3867.0 134:297.0 135:293.0 136:48.0 139:2.0 140:20.0 141:67.0 142:707.0 143:2053.0 144:218.0 145:219.0 147:6558.0 148:1314.0 149:885.0 150:45.0 151:30.0 152:134.0 153:72.0 155:1046.0 156:182.0 157:445.0 158:17.0 159:278.0 160:29.0 161:875.0 162:43.0 163:220.0 167:4.0 169:385.0 170:170.0 171:723.0 172:115.0 173:207.0 174:103.0 175:87.0 177:350.0 178:62.0 179:1.0 183:160.0 184:145.0 185:57.0 187:32.0 189:3977.0 190:805.0 191:2782.0 192:423.0 193:60.0 197:9.0 199:273.0 200:41.0 201:12.0 203:130.0 204:14366.0 205:2838.0 206:1173.0 215:94.0 216:36.0 217:10683.0 218:2168.0 219:865.0 220:238.0 229:39.0 230:12.0 231:181.0 232:38.0 233:36.0 242:41.0 243:548.0 244:83.0 245:150.0 246:42.0 260:134.0 261:58.0 262:3.0 273:79.0 317:106.0 318:9.0 332:69.0 333:1176.0 334:345.0 335:138.0
leucine	346101	158	C00123	6106	ROHFNLRQFUQHCH-YFKPBYRVSA-N	85:4635.0 86:3771.0 87:1723.0 88:653.0 90:216.0 92:322.0 93:257.0 94:240.0 95:264.0 96:604.0 97:648.0 98:1293.0 99:2270.0 100:16154.0 101:2483.0 102:35025.0 103:8176.0 104:1484.0 106:132.0 109:214.0 110:350.0 111:258.0 112:641.0 113:670.0 114:595.0 115:4531.0 116:6283.0 117:2966.0 118:912.0 119:1252.0 120:148.0 124:228.0 125:94.0 126:557.0 127:719.0 128:4500.0 129:1122.0 130:7269.0 131:3307.0 132:3858.0 133:8250.0 134:1465.0 139:205.0 140:207.0 141:204.0 142:2233.0 143:739.0 144:628.0 146:500.0 147:19925.0 148:3039.0 149:1461.0 150:198.0 152:177.0 154:128.0 155:156.0 156:568.0 157:454.0 158:128685.0 159:18878.0 160:5537.0 161:467.0 162:74.0 163:315.0 164:78.0 168:75.0 170:1304.0 171:515.0 172:251.0 173:82.0 176:138.0 177:330.0 184:188.0 185:148.0 186:118.0 187:72.0 188:173.0 190:149.0 197:102.0 199:82.0 202:116.0 203:367.0 204:304.0 206:71.0 216:90.0 217:100.0 218:3363.0 219:813.0 220:247.0 221:173.0 223:118.0 230:71.0 231:209.0 232:3942.0 233:1005.0 234:449.0 235:67.0 236:49.0 237:92.0 238:64.0 240:62.0 243:59.0 246:63.0 250:69.0 251:80.0 252:48.0 253:98.0 256:57.0 260:889.0 261:215.0 264:54.0 268:31.0 271:72.0 275:34.0 285:193.0 286:82.0 293:57.0 294:20.0 298:244.0 306:67.0 307:80.0 312:51.0 319:35.0 321:35.0 323:17.0 324:39.0 330:25.0 334:33.0 335:29.0 339:41.0 341:37.0 344:35.0 349:25.0 352:35.0 355:31.0 358:63.0 359:170.0 361:35.0 365:15.0 368:34.0 369:21.0 371:33.0 373:318.0 374:179.0 375:113.0 377:50.0 379:32.0 380:30.0 381:38.0 382:24.0 383:31.0 384:27.0 385:34.0 386:21.0 387:39.0 388:35.0 391:20.0 392:36.0 393:27.0 394:41.0 396:30.0 397:64.0 398:28.0 399:55.0 400:50.0 402:23.0 403:43.0 405:30.0 407:21.0 408:43.0 409:34.0 410:49.0 412:43.0 414:28.0 416:33.0 418:23.0 421:21.0 422:44.0 423:18.0 425:24.0 429:49.0 430:32.0 431:18.0 432:65.0 434:43.0 435:37.0 438:45.0 441:33.0 442:16.0 443:33.0 444:36.0 445:37.0 447:68.0 449:40.0 452:39.0 454:20.0 456:14.0 457:32.0 458:25.0 462:31.0 463:32.0 465:35.0 466:41.0 467:30.0 469:24.0 470:43.0 474:38.0 478:22.0 480:12.0 482:30.0 484:46.0 485:34.0 487:19.0 488:43.0 489:47.0 490:32.0 492:30.0 494:37.0 496:21.0 500:21.0
lanosterol	1129573	393			CAHGCLMLTWQZNJ-BQNIITSRSA-N	85:152.0 89:169.0 90:94.0 91:1921.0 92:19.0 93:2077.0 94:52.0 95:3842.0 97:516.0 99:52.0 105:2219.0 106:12.0 107:1700.0 108:346.0 109:4194.0 110:216.0 111:445.0 112:84.0 113:122.0 114:51.0 115:253.0 116:154.0 117:525.0 118:169.0 119:2072.0 120:355.0 121:1946.0 122:369.0 123:1151.0 124:169.0 125:51.0 128:314.0 129:1491.0 130:162.0 131:1128.0 132:215.0 133:1272.0 134:213.0 135:1731.0 136:294.0 137:645.0 138:41.0 139:57.0 140:40.0 141:229.0 142:214.0 143:718.0 144:239.0 145:1267.0 146:155.0 147:701.0 149:600.0 151:191.0 152:97.0 153:92.0 154:90.0 155:215.0 156:204.0 157:861.0 158:240.0 159:1060.0 160:358.0 161:1080.0 162:220.0 163:528.0 164:36.0 165:229.0 167:58.0 168:73.0 169:213.0 170:137.0 171:598.0 172:150.0 173:934.0 174:83.0 175:712.0 176:148.0 177:193.0 178:108.0 179:107.0 180:31.0 181:86.0 182:62.0 183:118.0 185:465.0 186:137.0 187:1184.0 188:238.0 189:946.0 190:270.0 191:89.0 192:140.0 194:34.0 195:40.0 196:18.0 197:106.0 198:100.0 199:451.0 200:119.0 201:580.0 202:23.0 203:433.0 204:123.0 205:121.0 206:67.0 207:283.0 208:105.0 211:234.0 212:123.0 213:475.0 214:252.0 215:696.0 216:104.0 217:213.0 218:36.0 219:81.0 220:14.0 221:98.0 224:21.0 225:214.0 226:61.0 227:651.0 228:175.0 229:361.0 230:37.0 231:129.0 234:41.0 235:32.0 236:31.0 238:29.0 239:93.0 240:66.0 241:1045.0 242:258.0 243:298.0 244:112.0 246:38.0 247:25.0 253:99.0 255:518.0 256:141.0 257:232.0 258:15.0 260:20.0 262:24.0 266:52.0 268:28.0 269:222.0 270:94.0 272:106.0 273:99.0 277:31.0 278:20.0 281:140.0 282:57.0 283:217.0 284:44.0 285:68.0 286:55.0 290:23.0 291:30.0 293:23.0 294:19.0 295:89.0 296:10.0 297:49.0 298:13.0 301:31.0 302:43.0 304:26.0 306:56.0 307:23.0 309:131.0 310:51.0 311:228.0 312:12.0 315:41.0 317:40.0 318:23.0 319:60.0 323:137.0 329:57.0 330:32.0 331:90.0 333:32.0 335:33.0 338:57.0 341:11.0 345:46.0 346:9.0 347:19.0 350:79.0 351:34.0 352:8.0 353:35.0 354:7.0 355:18.0 358:18.0 360:58.0 361:32.0 362:14.0 363:7.0 366:39.0 367:23.0 368:33.0 369:20.0 376:34.0 377:46.0 379:46.0 380:45.0 381:12.0 384:36.0 386:50.0 387:22.0 388:14.0 389:32.0 392:130.0 393:2643.0 394:1284.0 395:228.0 397:33.0 399:21.0 400:13.0 401:21.0 402:27.0 405:29.0 406:23.0 407:37.0 409:56.0 410:37.0 413:60.0 414:45.0 415:56.0 416:43.0 417:33.0 418:26.0 427:33.0 428:40.0 429:43.0 430:28.0 431:8.0 433:24.0 435:28.0 436:6.0 437:18.0 438:50.0 440:16.0 441:37.0 442:13.0 445:30.0 447:26.0 449:21.0 450:23.0 451:45.0 452:12.0 453:31.0 454:23.0 455:13.0 459:18.0 465:16.0 466:15.0 470:24.0 472:20.0 475:35.0 476:42.0 478:14.0 479:14.0 482:86.0 483:651.0 484:412.0 485:229.0 486:75.0 487:15.0 491:31.0 492:16.0 493:28.0 495:17.0 497:105.0 498:563.0 499:324.0 500:63.0
lactose	935640	191	C00243	440995	GUBGYTABKSRVRQ-QKKXKWKRSA-N	86:21.0 101:156.0 103:696.0 104:4.0 112:36.0 113:18.0 117:389.0 120:17.0 127:171.0 129:837.0 130:24.0 131:125.0 133:236.0 134:94.0 136:11.0 139:3.0 142:30.0 143:176.0 145:62.0 147:1082.0 149:89.0 155:83.0 156:15.0 157:174.0 161:41.0 163:79.0 164:25.0 165:133.0 169:298.0 170:49.0 175:41.0 177:87.0 178:2.0 179:60.0 187:10.0 189:327.0 190:4.0 191:1441.0 192:295.0 193:304.0 194:86.0 197:56.0 201:17.0 204:3376.0 205:765.0 206:359.0 207:483.0 208:167.0 210:80.0 211:73.0 215:43.0 217:1078.0 218:309.0 219:104.0 222:46.0 223:43.0 227:43.0 228:5.0 229:58.0 230:2.0 231:106.0 232:72.0 234:20.0 235:4.0 237:2.0 242:11.0 243:301.0 244:66.0 245:38.0 246:51.0 249:19.0 250:10.0 251:8.0 252:4.0 255:6.0 257:22.0 259:50.0 260:26.0 261:12.0 263:11.0 266:25.0 267:95.0 268:20.0 271:141.0 272:45.0 273:41.0 275:14.0 276:19.0 277:5.0 279:20.0 280:19.0 281:132.0 282:16.0 285:22.0 289:2.0 290:5.0 291:35.0 292:1.0 296:10.0 300:7.0 303:8.0 305:102.0 306:37.0 318:29.0 319:64.0 320:30.0 322:30.0 325:9.0 329:19.0 331:56.0 338:28.0 340:18.0 341:85.0 342:7.0 343:10.0 346:28.0 349:24.0 351:4.0 353:7.0 354:19.0 356:30.0 359:11.0 360:11.0 361:472.0 362:125.0 363:99.0 364:38.0 368:38.0 369:20.0 370:24.0 380:3.0 383:3.0 384:9.0 387:9.0 391:4.0 396:29.0 399:17.0 400:36.0 403:28.0 406:16.0 410:23.0 411:3.0 415:20.0 421:26.0 424:15.0 427:1.0 431:14.0 453:2.0 454:4.0 456:8.0 457:9.0 460:47.0 462:1.0 463:11.0 465:3.0 479:1.0 480:17.0 487:8.0 488:14.0 489:34.0 490:13.0 491:20.0 497:11.0
lactic acid	217657	191	C01432	612	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	85:8684.0 86:6573.0 87:72227.0 88:111565.0 89:22391.0 90:1554.0 91:2622.0 92:778.0 93:502.0 94:4760.0 95:1164.0 96:739.0 97:892.0 98:246.0 99:4891.0 100:2372.0 101:61750.0 102:48891.0 103:46949.0 104:6822.0 105:17397.0 106:1817.0 107:2274.0 108:297.0 109:91.0 111:450.0 113:4576.0 114:1039.0 115:35415.0 116:15880.0 117:1091636.0 118:122979.0 119:56962.0 120:3499.0 121:613.0 126:206.0 127:1515.0 128:232.0 129:21595.0 130:2560.0 131:73022.0 132:12571.0 133:150112.0 134:23790.0 135:12422.0 136:1035.0 137:319.0 141:59.0 143:703.0 144:379.0 145:1599.0 146:1603.0 147:1233845.0 148:206049.0 149:109315.0 150:10259.0 151:1388.0 159:535.0 161:458.0 162:131.0 163:508.0 164:179.0 167:62.0 170:79.0 171:131.0 172:124.0 173:211.0 175:8086.0 176:1623.0 177:440.0 180:153.0 181:108.0 182:125.0 183:84.0 184:1130.0 185:407.0 186:223.0 187:68.0 188:179.0 189:308.0 190:122494.0 191:195244.0 192:43519.0 193:16179.0 194:1913.0 195:299.0 196:58.0 203:6144.0 204:1185.0 205:467.0 206:152.0 207:160.0 208:134.0 209:142.0 211:171.0 212:129.0 214:35.0 217:659.0 218:304.0 219:43925.0 220:8054.0 221:3693.0 222:384.0 223:113.0 227:50.0 231:26.0 233:188.0 239:54.0 240:82.0 241:90.0 243:54.0 245:37.0 246:66.0 247:151.0 248:86.0 251:57.0 252:72.0 255:78.0 258:43.0 259:64.0 260:10.0 261:69.0 263:74.0 265:105.0 266:36.0 267:120.0 268:79.0 269:53.0 270:54.0 272:51.0 274:55.0 276:12.0 278:89.0 280:107.0 281:146.0 282:99.0 283:61.0 284:76.0 285:69.0 287:47.0 290:58.0 291:70.0 292:65.0 293:81.0 295:71.0 299:107.0 300:77.0 305:70.0 307:98.0 309:67.0 312:50.0 313:86.0 314:73.0 315:86.0 317:80.0 318:45.0 319:86.0 321:31.0 322:58.0 323:91.0 324:88.0 325:90.0 326:67.0 327:87.0 329:88.0 334:40.0 335:60.0 337:75.0 338:77.0 342:93.0 343:72.0 345:69.0 346:101.0 347:63.0 348:101.0 349:62.0 350:96.0 352:95.0 353:57.0 356:62.0 357:42.0 362:89.0 363:60.0 364:36.0 365:78.0 366:76.0 367:64.0 368:45.0 371:46.0 372:84.0 373:71.0 375:56.0 376:94.0 380:41.0 382:65.0 383:40.0 384:63.0 385:74.0 387:90.0 388:11.0 389:71.0 390:27.0 392:37.0 393:38.0 394:9.0 395:62.0 396:80.0 398:44.0 400:22.0 402:42.0 403:66.0 405:84.0 407:69.0 408:46.0 409:72.0 411:61.0 412:42.0 413:8.0 414:27.0 416:57.0 417:72.0 418:61.0 419:57.0 420:71.0 421:83.0 425:77.0 426:36.0 427:72.0 428:67.0 431:69.0 433:99.0 434:90.0 435:22.0 436:72.0 439:58.0 440:47.0 442:55.0 444:77.0 447:79.0 449:57.0 451:58.0 452:82.0 453:65.0 454:26.0 456:80.0 457:46.0 458:58.0 459:89.0 460:46.0 463:78.0 466:51.0 467:57.0 469:65.0 470:40.0 472:49.0 473:25.0 474:70.0 476:64.0 477:13.0 478:94.0 480:69.0 481:62.0 482:64.0 483:42.0 485:69.0 486:83.0 490:47.0 491:78.0 493:76.0 494:26.0 495:85.0 496:86.0 500:27.0
lactamide	265698	232		94220	SXQFCVDSOLSHOQ-UHFFFAOYSA-N	85:1749.0 87:1762.0 89:31131.0 90:2897.0 91:1945.0 92:184.0 94:441.0 95:287.0 97:1518.0 98:396.0 99:628.0 100:51033.0 101:14200.0 102:5426.0 105:918.0 106:175.0 107:253.0 109:199.0 111:174.0 114:3184.0 115:2023.0 116:1645.0 117:30102.0 118:3480.0 119:2258.0 120:148.0 121:163.0 123:194.0 124:623.0 125:101.0 126:730.0 128:628.0 129:423.0 130:2586.0 136:194.0 137:92.0 140:32.0 141:54.0 144:2161.0 145:390.0 147:8890.0 151:572.0 153:61.0 156:15.0 158:1103.0 159:213.0 163:1095.0 164:72.0 165:186.0 168:31.0 169:199.0 170:80.0 172:93.0 173:190.0 175:251.0 177:106.0 178:68.0 179:177.0 181:82.0 183:37.0 186:119.0 188:1259.0 189:361.0 190:3313.0 191:2908.0 192:787.0 193:560.0 194:110.0 195:43.0 200:170.0 201:75.0 202:64.0 203:104.0 204:571.0 208:38.0 209:23.0 210:24.0 215:30.0 216:219.0 217:385.0 218:117.0 219:107.0 228:31.0 230:47.0 231:38.0 232:9768.0 233:1998.0 234:820.0 244:20.0 248:4919.0 249:1028.0 250:480.0 251:341.0 252:90.0 258:53.0 263:449.0 264:84.0 267:1470.0 268:359.0 269:224.0 271:36.0 273:23.0 303:21.0 311:32.0 312:16.0 324:25.0 330:32.0 351:26.0 355:236.0 357:150.0 376:17.0 381:15.0 405:30.0 409:32.0 427:21.0 442:26.0 447:17.0 448:19.0 450:32.0 453:19.0 456:18.0 458:13.0 468:19.0 475:26.0 477:55.0 479:26.0 481:21.0 483:41.0 496:15.0 499:16.0
ketohexose	627414	307	C00795	439312	BJHIKXHVCXFQLS-PUFIMZNGSA-N	86:98.0 89:2433.0 90:52.0 100:571.0 103:21582.0 104:1949.0 105:850.0 110:64.0 113:20.0 114:86.0 117:1212.0 142:44.0 163:412.0 164:32.0 172:447.0 173:138.0 174:51.0 184:57.0 189:815.0 190:116.0 197:21.0 200:10.0 201:114.0 202:65.0 205:222.0 214:112.0 216:35.0 217:8093.0 218:1576.0 219:397.0 220:34.0 221:96.0 225:24.0 244:27.0 256:36.0 261:19.0 262:14.0 263:50.0 275:42.0 277:708.0 278:223.0 279:88.0 280:35.0 282:71.0 287:88.0 288:35.0 289:13.0 290:7.0 292:4.0 306:31.0 307:3070.0 308:838.0 309:356.0 310:48.0 316:22.0 328:12.0 335:33.0 341:21.0 345:2.0 360:10.0 364:260.0 365:33.0 366:5.0 378:14.0 387:14.0 399:2.0 401:2.0 435:3.0 444:13.0 475:2.0 481:16.0
isothreonic acid	489385	292	C00639	151152	JPIJQSOTBSSVTP-GBXIJSLDSA-N	85:304.0 86:391.0 88:631.0 89:4158.0 90:414.0 91:179.0 92:233.0 93:215.0 94:45.0 96:145.0 97:116.0 98:15.0 99:816.0 100:110.0 101:2762.0 102:21122.0 103:20966.0 104:2634.0 105:1408.0 106:64.0 107:560.0 108:290.0 109:71.0 110:395.0 111:105.0 113:1032.0 114:253.0 115:1508.0 116:877.0 117:33848.0 118:3267.0 119:2907.0 120:140.0 121:96.0 122:8.0 124:18.0 125:13.0 127:531.0 128:50.0 129:6995.0 130:17816.0 131:9728.0 132:2127.0 133:13693.0 134:2261.0 135:1252.0 136:37.0 137:70.0 141:279.0 143:5323.0 144:512.0 145:511.0 146:508.0 147:89541.0 148:14484.0 149:8621.0 150:1069.0 151:554.0 152:43.0 153:93.0 154:4.0 155:7.0 157:903.0 159:246.0 161:501.0 162:71.0 163:1006.0 164:236.0 165:241.0 166:13.0 167:3.0 168:40.0 169:26.0 170:89.0 172:176.0 173:230.0 175:799.0 176:118.0 177:3522.0 178:628.0 179:286.0 180:26.0 181:74.0 185:128.0 186:51.0 187:91.0 188:52.0 189:4147.0 190:923.0 191:1643.0 192:325.0 193:329.0 194:77.0 195:56.0 199:88.0 200:80.0 201:125.0 202:1.0 203:1318.0 204:2518.0 205:17229.0 206:3365.0 207:2844.0 208:477.0 209:217.0 210:57.0 211:49.0 212:26.0 213:1.0 215:166.0 216:68.0 217:14540.0 218:2990.0 219:1780.0 220:18784.0 221:7856.0 222:2654.0 223:859.0 224:149.0 225:56.0 226:73.0 229:1.0 230:18.0 231:282.0 232:47.0 233:93.0 234:31.0 235:42.0 237:190.0 238:29.0 239:10.0 243:2.0 244:29.0 245:1906.0 246:476.0 247:394.0 248:48.0 249:40.0 251:6.0 252:11.0 253:11.0 255:6.0 257:1.0 262:17.0 263:57.0 265:42.0 267:123.0 268:27.0 270:12.0 276:37.0 277:610.0 278:168.0 279:84.0 281:28.0 283:114.0 290:42.0 291:2248.0 292:22023.0 293:6532.0 294:3129.0 295:766.0 296:201.0 297:48.0 300:12.0 305:306.0 306:53.0 307:114.0 309:3.0 312:27.0 313:2.0 319:1701.0 320:478.0 321:327.0 322:69.0 323:68.0 325:132.0 328:1.0 334:26.0 339:20.0 341:97.0 342:22.0 343:12.0 347:2.0 349:1.0 351:1.0 354:22.0 355:72.0 356:1.0 361:7.0 364:30.0 370:1.0 371:73.0 372:66.0 373:46.0 379:358.0 380:187.0 381:71.0 382:9.0 390:2.0 400:4.0 408:17.0 409:469.0 410:241.0 411:68.0 412:15.0 418:19.0 419:1.0 427:17.0 431:24.0 448:47.0 450:22.0 467:17.0 468:1.0 472:23.0 475:13.0 480:2.0 492:6.0
isopentadecanoic acid	663518	117				88:64.0 89:228.0 90:112.0 93:421.0 94:37.0 95:953.0 97:1254.0 98:617.0 103:1227.0 104:260.0 105:933.0 106:108.0 107:336.0 109:322.0 110:82.0 111:698.0 112:162.0 115:294.0 116:1395.0 117:19993.0 118:1820.0 119:895.0 120:86.0 124:16.0 125:222.0 126:32.0 129:10417.0 130:1111.0 131:2939.0 132:4123.0 133:1561.0 134:214.0 135:308.0 137:11.0 139:49.0 143:980.0 145:2590.0 146:288.0 147:2838.0 153:44.0 154:217.0 155:44.0 157:296.0 159:203.0 160:150.0 163:232.0 167:119.0 171:216.0 172:102.0 173:279.0 177:107.0 181:35.0 183:215.0 185:313.0 187:240.0 188:104.0 189:468.0 191:196.0 192:256.0 195:97.0 200:44.0 201:494.0 204:767.0 206:622.0 207:174.0 211:44.0 212:11.0 213:19.0 215:55.0 216:32.0 218:110.0 220:89.0 221:54.0 222:82.0 223:42.0 224:43.0 227:32.0 229:405.0 230:229.0 235:11.0 236:22.0 241:82.0 242:40.0 243:37.0 244:9.0 247:31.0 255:71.0 256:120.0 257:383.0 259:112.0 261:26.0 264:14.0 266:39.0 271:76.0 273:40.0 274:46.0 280:22.0 281:33.0 282:30.0 283:36.0 285:69.0 290:21.0 291:38.0 292:72.0 298:85.0 299:1951.0 300:537.0 301:175.0 304:46.0 305:129.0 306:47.0 313:24.0 314:117.0 315:24.0 321:243.0 322:233.0 330:7.0 331:50.0 333:22.0 343:32.0 347:14.0 348:28.0 354:8.0 355:37.0 357:24.0 372:7.0 375:12.0 405:16.0 409:39.0 417:15.0 419:47.0 422:79.0 423:19.0 425:25.0 427:8.0 429:30.0 439:28.0 443:22.0 449:8.0 453:19.0 455:7.0 457:28.0 463:22.0 465:12.0 467:14.0 479:11.0 480:27.0 497:19.0 499:23.0
isomaltose	983199	160	C00252	439193	DLRVVLDZNNYCBX-RTPHMHGBSA-N	87:1211.0 88:604.0 89:4249.0 90:267.0 91:161.0 92:118.0 93:181.0 94:152.0 95:320.0 96:360.0 97:526.0 98:240.0 100:1628.0 101:6670.0 102:1545.0 103:10592.0 104:885.0 105:2387.0 107:114.0 108:114.0 109:551.0 110:107.0 111:1453.0 112:323.0 113:908.0 115:449.0 116:1006.0 117:8267.0 118:577.0 119:1599.0 124:48.0 125:234.0 126:350.0 127:713.0 128:652.0 129:7394.0 130:2008.0 131:1916.0 132:620.0 133:6092.0 135:493.0 136:199.0 137:107.0 139:223.0 141:487.0 142:1161.0 143:2502.0 144:464.0 145:1433.0 146:447.0 147:28088.0 148:932.0 149:2751.0 150:302.0 152:84.0 153:312.0 154:174.0 155:1439.0 156:1653.0 157:582.0 158:235.0 160:7024.0 161:3299.0 162:581.0 163:1226.0 166:98.0 169:5473.0 170:852.0 172:272.0 173:483.0 174:1412.0 178:183.0 180:181.0 181:196.0 182:146.0 183:317.0 185:207.0 186:330.0 187:35.0 188:51.0 189:3466.0 190:769.0 191:2297.0 192:988.0 193:1287.0 198:179.0 201:438.0 202:197.0 203:1430.0 204:16821.0 205:4017.0 206:1956.0 207:3143.0 208:603.0 210:168.0 211:79.0 212:164.0 214:292.0 215:409.0 216:148.0 217:12202.0 218:718.0 219:1108.0 220:139.0 221:710.0 222:356.0 223:167.0 225:121.0 226:73.0 227:217.0 229:697.0 230:452.0 231:826.0 232:405.0 233:403.0 234:41.0 240:207.0 241:247.0 243:2022.0 244:682.0 245:474.0 246:232.0 249:227.0 250:118.0 252:68.0 259:338.0 260:88.0 262:138.0 263:54.0 264:59.0 265:224.0 266:33.0 268:143.0 270:69.0 271:2319.0 273:410.0 274:307.0 276:185.0 277:160.0 278:58.0 279:43.0 281:384.0 282:213.0 283:153.0 292:178.0 296:70.0 298:36.0 299:25.0 300:244.0 301:100.0 302:43.0 305:508.0 307:436.0 308:122.0 309:79.0 313:64.0 318:119.0 319:802.0 321:10.0 327:200.0 332:232.0 337:53.0 342:169.0 344:62.0 345:113.0 349:22.0 351:46.0 355:271.0 357:28.0 359:114.0 361:7286.0 362:862.0 363:1204.0 364:530.0 365:167.0 372:109.0 373:297.0 375:37.0 376:71.0 377:21.0 378:14.0 379:52.0 380:19.0 381:31.0 382:36.0 389:106.0 392:50.0 395:29.0 400:69.0 414:57.0 420:48.0 432:41.0 435:38.0 436:39.0 437:84.0 440:24.0 443:37.0 447:40.0 448:69.0 453:53.0 456:29.0 457:20.0 466:23.0 469:42.0 470:26.0 482:80.0 497:31.0
isoleucine	359251	158	C00407	6306	AGPKZVBTJJNPAG-WHFBIAKZSA-N	85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0
inositol-4-monophosphate	845976	315	C03546	440043	INAPMGSXUVUWAF-GFWFORPUSA-N	100:40.0 104:35.0 107:57.0 113:34.0 117:5.0 128:7.0 129:318.0 133:192.0 137:66.0 142:185.0 143:288.0 144:3.0 147:3716.0 148:705.0 150:3.0 151:84.0 153:82.0 155:66.0 156:40.0 158:31.0 159:5.0 163:11.0 164:91.0 166:55.0 167:35.0 168:65.0 169:49.0 173:33.0 177:50.0 178:26.0 180:12.0 181:79.0 182:9.0 183:29.0 189:11.0 190:133.0 191:543.0 192:52.0 194:70.0 195:10.0 196:25.0 201:25.0 207:133.0 209:68.0 211:490.0 212:79.0 213:19.0 214:48.0 215:71.0 216:35.0 217:1170.0 218:327.0 221:126.0 222:38.0 224:15.0 225:180.0 226:7.0 227:127.0 228:39.0 229:66.0 230:193.0 231:29.0 236:58.0 237:49.0 239:45.0 240:38.0 241:5.0 243:323.0 244:15.0 245:84.0 246:139.0 253:20.0 254:6.0 255:162.0 256:81.0 258:39.0 261:24.0 264:18.0 265:118.0 266:36.0 268:3.0 269:26.0 270:53.0 272:9.0 273:1.0 274:6.0 277:7.0 278:7.0 281:72.0 282:31.0 283:37.0 285:79.0 286:47.0 287:27.0 288:15.0 289:13.0 291:49.0 292:24.0 293:18.0 294:13.0 295:23.0 297:52.0 298:63.0 299:2637.0 300:834.0 301:353.0 302:86.0 303:23.0 304:53.0 305:215.0 306:40.0 307:48.0 308:38.0 309:6.0 313:82.0 314:62.0 315:2011.0 316:590.0 317:361.0 318:2102.0 319:684.0 320:271.0 321:104.0 322:25.0 324:14.0 325:15.0 329:11.0 330:26.0 331:31.0 332:15.0 333:13.0 334:23.0 340:5.0 341:30.0 342:50.0 343:182.0 344:98.0 345:138.0 346:41.0 347:34.0 348:24.0 349:19.0 352:23.0 354:6.0 355:70.0 356:46.0 357:79.0 358:31.0 359:31.0 360:38.0 367:12.0 368:6.0 369:54.0 370:10.0 371:3.0 372:18.0 373:114.0 374:72.0 375:71.0 383:10.0 385:24.0 386:86.0 387:796.0 388:329.0 389:501.0 390:208.0 391:142.0 392:43.0 393:5.0 394:12.0 398:15.0 401:15.0 406:6.0 407:10.0 409:6.0 416:42.0 417:33.0 418:59.0 419:49.0 420:27.0 424:24.0 426:3.0 429:69.0 430:44.0 431:34.0 432:116.0 433:163.0 434:65.0 435:66.0 436:17.0 440:22.0 441:25.0 442:9.0 443:30.0 445:9.0 446:34.0 448:35.0 450:37.0 451:27.0 453:12.0 454:21.0 455:31.0 456:23.0 457:22.0 459:13.0 460:20.0 462:23.0 465:6.0 466:7.0 467:13.0 468:14.0 470:109.0 471:68.0 472:53.0 475:15.0 476:7.0 480:24.0 483:3.0 486:6.0 489:10.0 492:13.0 493:7.0 494:14.0 500:7.0
inosine	897434	230	C00294	6021	UGQMRVRMYYASKQ-KQYNXXCUSA-N	85:1568.0 86:780.0 87:1166.0 88:560.0 89:1904.0 91:15501.0 92:2918.0 93:6326.0 94:1647.0 95:2401.0 97:1081.0 98:220.0 99:1165.0 100:804.0 101:3341.0 102:808.0 103:15276.0 104:2320.0 105:6001.0 106:3197.0 107:1491.0 108:2478.0 109:746.0 110:1136.0 111:1921.0 112:413.0 113:1448.0 114:353.0 115:3043.0 116:2998.0 117:9407.0 118:1635.0 119:4572.0 120:1119.0 121:826.0 122:365.0 123:390.0 124:342.0 125:560.0 126:410.0 127:944.0 128:745.0 129:6916.0 130:1540.0 131:5401.0 132:1978.0 133:6175.0 134:1052.0 135:1120.0 136:222.0 137:272.0 138:1040.0 139:344.0 140:191.0 141:849.0 142:811.0 143:2861.0 144:777.0 145:2410.0 146:921.0 147:12798.0 148:2083.0 149:1405.0 150:419.0 151:246.0 152:120.0 153:663.0 154:185.0 155:440.0 156:241.0 157:1526.0 158:407.0 159:1184.0 160:321.0 161:428.0 162:405.0 163:457.0 164:145.0 165:346.0 166:1117.0 167:411.0 168:208.0 169:2730.0 170:519.0 171:882.0 173:691.0 174:54.0 175:375.0 176:164.0 177:435.0 178:113.0 179:219.0 180:252.0 181:424.0 182:97.0 183:269.0 185:224.0 187:237.0 189:984.0 190:216.0 191:464.0 192:533.0 193:8163.0 194:1429.0 195:390.0 196:128.0 197:189.0 198:108.0 199:326.0 200:119.0 201:222.0 202:120.0 203:192.0 204:365.0 205:434.0 206:405.0 207:1541.0 208:616.0 209:2943.0 210:178.0 211:105.0 212:99.0 213:151.0 215:648.0 216:149.0 217:14712.0 218:2569.0 219:1558.0 220:193.0 221:491.0 222:49.0 223:102.0 224:30.0 225:64.0 226:46.0 227:82.0 229:294.0 230:10605.0 231:2623.0 232:1108.0 233:219.0 234:54.0 235:174.0 236:65.0 237:4677.0 238:892.0 239:211.0 241:29.0 242:28.0 243:3063.0 244:783.0 245:7719.0 246:1654.0 247:734.0 248:192.0 249:188.0 250:21.0 251:82.0 252:42.0 254:26.0 257:230.0 258:750.0 259:3915.0 260:723.0 261:413.0 262:30.0 263:135.0 265:906.0 266:226.0 267:276.0 268:37.0 276:34.0 278:44.0 279:101.0 280:1223.0 281:4422.0 282:1184.0 283:433.0 284:94.0 291:143.0 292:91.0 293:26.0 294:88.0 295:35.0 296:32.0 299:31.0 305:29.0 306:92.0 307:1260.0 308:271.0 309:291.0 310:14.0 311:66.0 312:10.0 317:31.0 318:22.0 319:64.0 320:133.0 321:116.0 322:119.0 323:779.0 324:199.0 326:11.0 327:15.0 331:13.0 333:103.0 335:325.0 336:60.0 337:52.0 338:133.0 339:61.0 347:48.0 348:564.0 349:219.0 350:68.0 351:53.0 361:52.0 362:25.0 363:184.0 364:62.0 366:9.0 377:55.0 379:48.0 394:15.0 395:329.0 396:139.0 397:11.0 424:12.0 437:5.0 452:49.0 453:187.0 454:90.0 465:36.0 466:74.0 467:21.0 468:21.0 469:23.0
indole-3-lactate	764586	202	C02043	92904	XGILAAMKEQUXLS-UHFFFAOYSA-N	88:69.0 93:61.0 95:49.0 102:117.0 104:35.0 109:35.0 112:18.0 116:72.0 117:141.0 119:48.0 124:41.0 129:278.0 133:172.0 135:26.0 136:22.0 137:31.0 140:24.0 142:37.0 143:39.0 144:38.0 145:47.0 147:362.0 148:87.0 149:117.0 151:18.0 156:56.0 158:20.0 160:37.0 162:39.0 164:15.0 165:27.0 169:26.0 170:56.0 173:22.0 181:25.0 182:31.0 183:24.0 184:33.0 185:30.0 186:21.0 188:34.0 194:24.0 195:23.0 200:39.0 202:2957.0 203:478.0 204:218.0 214:31.0 217:41.0 220:30.0 242:32.0 252:20.0 260:18.0 272:22.0 300:18.0 301:20.0 303:17.0 311:13.0 325:17.0 334:14.0 341:44.0 344:30.0 345:23.0 346:24.0 349:23.0 352:18.0 355:29.0 356:19.0 360:19.0 366:22.0 367:24.0 369:21.0 371:36.0 372:18.0 373:55.0 376:30.0 377:20.0 379:34.0 405:13.0 406:41.0 407:23.0 417:17.0 421:52.0 423:19.0 425:23.0 438:24.0 445:20.0 455:24.0 462:29.0 464:16.0 466:29.0 468:32.0 472:28.0 475:25.0 491:23.0 498:23.0
indole-3-acetate	684929	202	C00954	802	SEOVTRFCIGRIMH-UHFFFAOYSA-N	85:142.0 87:38.0 89:42.0 91:40.0 100:21.0 101:105.0 102:208.0 105:43.0 115:43.0 116:34.0 119:53.0 121:26.0 128:130.0 129:377.0 130:199.0 131:197.0 133:47.0 145:101.0 148:147.0 157:44.0 160:50.0 161:30.0 167:14.0 169:17.0 170:37.0 172:34.0 174:29.0 184:57.0 186:179.0 187:57.0 200:136.0 201:41.0 202:3519.0 203:606.0 204:162.0 217:45.0 226:14.0 228:28.0 276:55.0 319:239.0 320:67.0 321:16.0 330:17.0 331:20.0 335:20.0 356:23.0 376:13.0 475:14.0
hypoxanthine	619128	265	C00262	790	FDGQSTZJBFJUBT-UHFFFAOYSA-N	85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0
hydroxylamine	255241	146	C00192	787	AVXURJPOCDRRFD-UHFFFAOYSA-N	85:633.0 86:2313.0 87:825.0 88:529.0 91:101.0 92:48.0 96:39.0 99:99.0 100:1181.0 101:208.0 103:445.0 105:237.0 109:19.0 116:169.0 117:579.0 118:114.0 119:2103.0 120:482.0 121:248.0 124:18.0 126:27.0 129:42.0 131:1281.0 132:298.0 133:4524.0 135:417.0 136:79.0 142:20.0 144:27.0 145:78.0 146:4294.0 147:2233.0 148:673.0 149:132.0 161:231.0 172:17.0 187:19.0 188:77.0 190:14.0 204:105.0 205:68.0 238:22.0 240:12.0 250:163.0 251:91.0 252:19.0 253:25.0 270:16.0 321:15.0 346:16.0 355:58.0 478:14.0
hydrocinnamic acid	434422	104				87:151.0 88:97.0 89:407.0 90:38.0 91:5899.0 92:317.0 95:25.0 97:26.0 99:208.0 101:354.0 102:462.0 103:1538.0 104:16884.0 105:1908.0 106:92.0 107:102.0 108:17.0 109:55.0 111:38.0 112:47.0 114:127.0 115:166.0 116:530.0 121:73.0 122:16.0 124:42.0 125:56.0 126:15.0 129:95.0 131:794.0 132:579.0 134:87.0 135:44.0 136:59.0 138:21.0 140:28.0 141:52.0 145:107.0 146:114.0 150:22.0 151:57.0 155:54.0 156:43.0 158:175.0 159:64.0 161:122.0 162:92.0 164:47.0 165:25.0 166:42.0 168:30.0 169:26.0 171:13.0 177:65.0 178:49.0 180:58.0 181:60.0 184:44.0 185:60.0 186:76.0 187:54.0 190:107.0 191:121.0 194:55.0 195:47.0 196:33.0 197:55.0 199:40.0 200:24.0 201:64.0 202:86.0 203:155.0 204:101.0 205:82.0 206:88.0 207:2335.0 208:326.0 209:129.0 212:19.0 216:34.0 217:54.0 220:41.0 221:27.0 222:826.0 223:117.0 224:60.0 227:25.0 229:38.0 230:41.0 232:22.0 235:57.0 241:44.0 242:35.0 243:74.0 247:9.0 256:25.0 257:26.0 258:87.0 259:48.0 262:22.0 266:27.0 267:42.0 268:12.0 274:46.0 276:29.0 278:28.0 279:52.0 280:27.0 291:103.0 293:31.0 300:53.0 307:27.0 308:23.0 309:30.0 310:18.0 313:16.0 317:25.0 322:39.0 334:28.0 338:23.0 339:17.0 340:74.0 343:29.0 347:27.0 351:68.0 352:30.0 354:51.0 355:25.0 359:31.0 361:32.0 362:32.0 364:53.0 367:32.0 370:20.0 371:25.0 372:20.0 375:33.0 376:38.0 379:27.0 380:32.0 385:38.0 392:40.0 394:28.0 395:47.0 396:24.0 397:47.0 399:55.0 401:45.0 402:28.0 403:43.0 404:52.0 405:43.0 407:39.0 408:21.0 410:12.0 412:27.0 414:45.0 417:29.0 418:47.0 420:60.0 421:32.0 422:52.0 424:43.0 425:8.0 427:37.0 428:44.0 429:43.0 430:33.0 431:54.0 432:53.0 434:26.0 435:26.0 436:47.0 437:43.0 439:33.0 440:66.0 443:42.0 445:71.0 447:37.0 449:56.0 450:25.0 451:24.0 452:27.0 454:31.0 455:35.0 456:42.0 457:32.0 459:20.0 460:35.0 461:36.0 463:42.0 464:39.0 466:31.0 467:10.0 468:49.0 469:32.0 470:60.0 473:72.0 475:33.0 481:43.0 482:38.0 483:38.0 484:29.0 486:30.0 488:28.0 489:63.0 491:18.0 492:56.0 496:16.0 497:38.0 498:31.0 499:35.0
homovanillic acid	601084	326	C05582	1738	QRMZSPFSDQBLIX-UHFFFAOYSA-N	85:441.0 86:111.0 87:181.0 88:126.0 89:895.0 90:138.0 91:1266.0 92:289.0 93:572.0 94:393.0 95:785.0 96:220.0 97:119.0 98:46.0 99:275.0 100:69.0 101:367.0 102:188.0 104:481.0 105:603.0 106:391.0 107:228.0 108:271.0 109:283.0 110:454.0 111:162.0 112:168.0 113:195.0 114:219.0 115:405.0 116:48.0 117:3662.0 118:692.0 119:412.0 120:120.0 121:467.0 122:380.0 123:609.0 124:281.0 126:293.0 128:164.0 129:1225.0 130:267.0 131:751.0 132:289.0 134:420.0 135:958.0 136:181.0 137:132.0 139:286.0 140:153.0 141:251.0 142:206.0 143:613.0 144:90.0 145:471.0 146:188.0 147:5819.0 148:1235.0 149:1797.0 150:1213.0 151:777.0 152:39.0 153:77.0 154:37.0 155:1270.0 156:2202.0 157:518.0 158:108.0 159:36.0 160:59.0 161:408.0 162:594.0 163:1099.0 164:453.0 165:137.0 166:63.0 167:157.0 168:361.0 169:518.0 170:85.0 171:619.0 172:267.0 173:163.0 177:388.0 178:694.0 179:4772.0 180:880.0 181:366.0 182:86.0 183:169.0 184:385.0 185:145.0 187:42.0 188:39.0 189:171.0 190:122.0 191:211.0 192:59.0 193:942.0 194:257.0 195:180.0 196:108.0 197:46.0 198:14.0 199:166.0 200:260.0 201:83.0 203:203.0 204:430.0 205:553.0 206:1264.0 207:479.0 208:75.0 209:4466.0 210:1000.0 211:283.0 212:15.0 213:5.0 217:510.0 218:259.0 219:293.0 220:85.0 221:177.0 222:89.0 223:129.0 224:193.0 225:98.0 226:58.0 227:63.0 229:107.0 230:72.0 232:35.0 233:2160.0 234:450.0 235:377.0 236:123.0 237:662.0 238:154.0 239:84.0 240:51.0 241:34.0 242:5.0 243:92.0 245:190.0 247:22.0 250:7.0 251:191.0 252:503.0 253:156.0 254:93.0 255:49.0 256:13.0 257:155.0 258:108.0 259:136.0 260:42.0 261:115.0 262:42.0 263:4.0 264:9.0 265:45.0 266:44.0 267:7331.0 268:1732.0 269:670.0 270:49.0 273:43.0 274:68.0 275:5.0 277:77.0 278:11.0 280:16.0 281:152.0 282:111.0 283:56.0 286:27.0 287:49.0 290:59.0 293:11.0 295:18.0 296:959.0 297:262.0 298:164.0 299:21.0 300:36.0 301:26.0 302:96.0 303:39.0 306:25.0 307:28.0 308:44.0 309:10.0 310:4.0 311:1655.0 312:445.0 313:210.0 314:15.0 315:13.0 316:44.0 319:270.0 320:7.0 321:66.0 323:23.0 324:28.0 326:2043.0 327:515.0 328:185.0 329:67.0 330:8.0 331:29.0 332:32.0 333:21.0 336:5.0 338:9.0 340:3.0 341:232.0 342:159.0 343:18.0 345:29.0 347:11.0 348:53.0 350:8.0 352:29.0 353:1.0 355:333.0 356:38.0 357:43.0 363:7.0 366:25.0 369:45.0 370:26.0 374:15.0 375:106.0 377:43.0 379:3.0 381:22.0 382:20.0 384:15.0 389:10.0 390:15.0 393:11.0 396:47.0 399:5.0 407:2.0 408:30.0 412:11.0 415:4.0 417:43.0 418:9.0 421:2.0 422:2.0 423:3.0 427:19.0 430:16.0 432:8.0 437:2.0 438:19.0 442:10.0 443:7.0 446:8.0 451:36.0 455:13.0 456:5.0 459:5.0 461:4.0 465:11.0 466:17.0 468:39.0 474:25.0 476:22.0 483:14.0 492:3.0 495:14.0 497:16.0 498:19.0 500:25.0
homoserine	443878	218	C00263	12647	UKAUYVFTDYCKQA-VKHMYHEASA-N	101:66.0 102:400.0 103:4169.0 104:311.0 105:88.0 108:5.0 113:20.0 114:56.0 115:64.0 116:6.0 117:924.0 118:50.0 125:1.0 128:3071.0 129:503.0 130:734.0 131:345.0 132:149.0 133:513.0 134:269.0 135:55.0 139:3.0 140:11.0 141:19.0 145:11.0 146:159.0 147:1347.0 148:40.0 149:294.0 157:459.0 158:17.0 159:17.0 172:20.0 177:38.0 180:8.0 184:17.0 185:46.0 191:9.0 199:4.0 200:1.0 202:287.0 204:73.0 208:3.0 216:33.0 217:9.0 218:3547.0 219:769.0 220:483.0 221:25.0 230:115.0 231:60.0 237:1.0 247:163.0 254:6.0 264:1.0 266:15.0 292:97.0 294:8.0 299:29.0 300:28.0 317:12.0 327:2.0 335:1.0 347:2.0 374:15.0 386:1.0 421:11.0 424:3.0 435:18.0 455:2.0 460:1.0 468:10.0 477:7.0 484:18.0
histidine	663790	154	C00135	6274	HNDVDQJCIGZPNO-YFKPBYRVSA-N	85:2111.0 91:78.0 92:216.0 93:168.0 96:546.0 97:628.0 98:534.0 99:1060.0 100:5400.0 104:467.0 105:300.0 106:130.0 110:273.0 112:1060.0 113:608.0 116:436.0 117:2105.0 118:701.0 119:507.0 120:167.0 122:47.0 125:129.0 126:813.0 127:915.0 128:1600.0 129:1815.0 130:896.0 131:728.0 132:1925.0 133:1640.0 134:509.0 135:105.0 136:198.0 137:126.0 138:252.0 139:546.0 141:244.0 143:889.0 145:717.0 148:542.0 149:263.0 150:38.0 151:607.0 152:194.0 153:664.0 154:30947.0 155:6332.0 160:721.0 161:329.0 165:96.0 166:687.0 167:138.0 169:155.0 170:104.0 171:258.0 172:403.0 173:391.0 174:2337.0 178:125.0 180:68.0 181:111.0 182:540.0 183:136.0 184:149.0 187:157.0 188:31.0 189:362.0 190:276.0 192:81.0 194:20.0 195:50.0 196:55.0 197:30.0 199:112.0 200:914.0 201:416.0 203:251.0 206:101.0 208:68.0 216:264.0 218:1354.0 220:343.0 222:47.0 223:34.0 224:54.0 225:13.0 226:278.0 227:144.0 234:80.0 235:42.0 238:755.0 240:183.0 241:204.0 242:89.0 243:135.0 246:131.0 247:62.0 250:22.0 254:3323.0 255:999.0 256:483.0 261:49.0 262:65.0 263:70.0 264:76.0 265:21.0 266:222.0 267:68.0 269:87.0 270:34.0 272:90.0 274:280.0 275:123.0 283:30.0 284:27.0 288:42.0 290:29.0 291:53.0 292:26.0 295:33.0 296:33.0 299:251.0 302:122.0 303:67.0 312:40.0 313:55.0 321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0
hexitol	704741	217	C00392	453	FBPFZTCFMRRESA-UHFFFAOYSA-N	85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0
hexadecylglycerol NIST	867593	205			OOWQBDFWEXAXPB-UHFFFAOYSA-N	85:8744.0 86:578.0 87:1216.0 88:1214.0 89:4931.0 90:533.0 91:781.0 92:44.0 93:250.0 94:167.0 95:1193.0 96:711.0 97:3878.0 98:905.0 99:2281.0 100:306.0 101:7992.0 102:907.0 103:12467.0 104:903.0 105:1844.0 106:137.0 107:212.0 108:203.0 109:527.0 110:203.0 111:1123.0 112:450.0 113:823.0 115:2952.0 116:5985.0 117:34930.0 118:3298.0 119:2669.0 120:178.0 121:191.0 122:110.0 123:209.0 124:134.0 125:609.0 126:225.0 127:198.0 129:6387.0 130:12702.0 131:12726.0 132:2986.0 133:19640.0 134:2196.0 135:1231.0 136:122.0 137:62.0 138:70.0 139:194.0 140:115.0 141:94.0 142:57.0 143:232.0 144:97.0 145:975.0 146:227.0 147:28651.0 148:4580.0 149:3947.0 150:468.0 151:229.0 152:29.0 153:43.0 154:40.0 155:156.0 156:34.0 157:66.0 158:78.0 159:246.0 160:97.0 161:162.0 163:293.0 165:65.0 166:53.0 168:24.0 169:131.0 172:23.0 173:62.0 174:112.0 175:1798.0 176:379.0 177:1400.0 178:172.0 179:87.0 181:89.0 184:45.0 185:62.0 186:42.0 187:18.0 188:59.0 189:583.0 190:94.0 191:195.0 192:52.0 193:73.0 195:47.0 199:37.0 203:129.0 204:2333.0 205:27199.0 206:5194.0 207:2057.0 208:208.0 209:70.0 210:15.0 212:16.0 216:20.0 218:93.0 219:79.0 220:56.0 221:170.0 222:110.0 223:102.0 227:19.0 234:38.0 239:52.0 240:26.0 241:40.0 243:16.0 245:14.0 251:47.0 252:19.0 253:154.0 254:52.0 260:32.0 262:51.0 263:58.0 271:15.0 272:26.0 280:149.0 281:73.0 282:36.0 287:13.0 290:22.0 296:28.0 297:25.0 299:106.0 307:14.0 312:66.0 313:707.0 314:294.0 315:112.0 326:24.0 329:15.0 330:14.0 333:19.0 342:18.0 344:25.0 352:14.0 354:17.0 355:126.0 356:178.0 357:164.0 358:31.0 359:37.0 362:25.0 364:97.0 370:144.0 371:116.0 372:36.0 374:23.0 375:22.0 376:19.0 388:21.0 390:16.0 395:22.0 402:23.0 426:19.0 444:30.0 445:127.0 446:66.0 447:56.0
heptadecanoic acid	751309	117		10465	KEMQGTRYUADPNZ-UHFFFAOYSA-N	86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0
guanosine	954962	324	C00387	6802	NYHBQMYGNKIUIF-UUOKFMHZSA-N	85:1543.0 86:695.0 87:960.0 88:305.0 89:2775.0 90:249.0 91:343.0 93:203.0 94:284.0 95:499.0 96:239.0 97:2078.0 98:737.0 99:4070.0 100:2326.0 101:4073.0 102:1037.0 103:34450.0 104:3406.0 105:1568.0 106:62.0 107:214.0 109:142.0 110:455.0 111:1465.0 112:454.0 113:1897.0 114:483.0 115:8354.0 116:2447.0 117:6988.0 118:924.0 119:1155.0 120:232.0 121:117.0 122:147.0 123:259.0 124:207.0 125:458.0 126:538.0 127:917.0 128:347.0 129:8734.0 130:1540.0 131:5420.0 132:1425.0 133:6822.0 134:1511.0 135:1021.0 136:292.0 137:132.0 138:600.0 139:302.0 140:531.0 141:1713.0 142:1027.0 143:3986.0 144:981.0 145:1559.0 146:2839.0 147:27792.0 148:4607.0 149:3282.0 150:543.0 151:415.0 152:307.0 153:1353.0 154:308.0 155:706.0 156:2088.0 157:3224.0 158:2370.0 159:678.0 160:408.0 161:224.0 162:222.0 163:409.0 164:248.0 165:886.0 166:3125.0 167:575.0 168:444.0 169:7379.0 170:1166.0 171:3233.0 172:586.0 173:871.0 174:546.0 175:362.0 176:163.0 177:359.0 178:193.0 179:571.0 180:716.0 181:329.0 182:440.0 183:244.0 184:236.0 185:98.0 186:101.0 187:305.0 188:221.0 189:1982.0 190:1372.0 191:1608.0 192:622.0 193:690.0 194:431.0 195:354.0 196:284.0 197:211.0 198:374.0 199:110.0 201:253.0 202:87.0 203:387.0 204:1826.0 205:986.0 206:945.0 207:1068.0 208:1030.0 209:430.0 210:407.0 211:136.0 212:78.0 213:59.0 214:21.0 215:525.0 216:169.0 217:10591.0 218:2542.0 219:1259.0 220:489.0 221:723.0 222:590.0 223:337.0 224:301.0 225:64.0 226:49.0 227:37.0 229:697.0 230:11215.0 231:3428.0 232:1503.0 233:315.0 234:380.0 235:110.0 236:239.0 237:303.0 238:841.0 239:312.0 240:159.0 241:64.0 242:24.0 243:8321.0 244:2037.0 245:25735.0 246:5652.0 247:2341.0 248:587.0 249:142.0 250:260.0 251:664.0 252:232.0 253:273.0 254:70.0 255:8.0 257:418.0 258:440.0 259:3621.0 260:888.0 261:351.0 262:262.0 263:172.0 264:3343.0 265:841.0 266:504.0 267:197.0 268:55.0 271:152.0 272:26.0 273:28.0 274:59.0 275:26.0 276:134.0 277:167.0 278:965.0 279:784.0 280:16955.0 281:4530.0 282:1983.0 283:512.0 284:24.0 285:11.0 286:24.0 287:5.0 288:79.0 290:77.0 291:115.0 292:272.0 293:296.0 294:2118.0 295:4048.0 296:5363.0 297:1547.0 298:410.0 299:331.0 300:40.0 301:59.0 302:58.0 304:91.0 305:103.0 306:271.0 307:61.0 308:924.0 309:397.0 310:93.0 311:34.0 313:66.0 314:43.0 316:60.0 317:37.0 318:106.0 319:241.0 320:467.0 321:212.0 322:254.0 323:388.0 324:26146.0 325:7164.0 326:2744.0 327:594.0 328:158.0 329:17.0 330:26.0 331:85.0 332:68.0 333:126.0 334:50.0 335:46.0 336:207.0 337:85.0 338:114.0 339:26.0 340:20.0 341:119.0 342:70.0 344:24.0 345:32.0 346:14.0 347:28.0 348:694.0 349:228.0 350:187.0 351:97.0 352:1658.0 353:655.0 354:394.0 355:227.0 356:19.0 357:23.0 358:32.0 359:13.0 360:60.0 361:766.0 362:290.0 363:78.0 364:55.0 365:10.0 366:370.0 367:580.0 368:5554.0 369:2081.0 370:949.0 371:149.0 372:46.0 374:17.0 375:25.0 376:16.0 378:54.0 379:7.0 380:59.0 381:9.0 382:36.0 383:90.0 384:12.0 385:11.0 391:56.0 392:63.0 393:68.0 394:1375.0 395:505.0 396:369.0 397:77.0 401:83.0 404:26.0 406:34.0 407:8.0 408:140.0 409:289.0 410:2972.0 411:1154.0 412:488.0 413:73.0 414:8.0 415:113.0 422:502.0 423:234.0 424:151.0 425:540.0 426:224.0 427:53.0 429:17.0 431:28.0 434:38.0 435:16.0 436:22.0 437:15.0 438:19.0 440:5.0 446:31.0 448:84.0 450:33.0 451:15.0 455:10.0 463:43.0 464:86.0 465:64.0 468:21.0 469:2.0 475:55.0 476:12.0 480:21.0 482:144.0 483:82.0 484:38.0 485:6.0 488:23.0 490:28.0 495:9.0 496:10.0 497:6.0
guanine	744307	352	C00242	764	UYTPUPDQBNUYGX-UHFFFAOYSA-N	85:485.0 86:288.0 87:42.0 89:317.0 95:86.0 98:175.0 99:1474.0 100:782.0 101:980.0 102:75.0 103:1581.0 104:106.0 105:14.0 110:49.0 111:272.0 112:15.0 113:289.0 114:183.0 115:231.0 116:930.0 117:753.0 118:116.0 119:40.0 122:16.0 124:27.0 125:94.0 126:14.0 127:102.0 128:117.0 129:1922.0 130:538.0 131:1046.0 132:378.0 133:1248.0 135:247.0 137:42.0 138:19.0 139:86.0 140:23.0 141:220.0 142:118.0 143:248.0 144:113.0 147:4446.0 148:756.0 149:176.0 150:97.0 151:97.0 152:90.0 153:92.0 154:46.0 155:352.0 157:444.0 158:525.0 159:73.0 160:58.0 163:35.0 165:70.0 166:233.0 167:87.0 168:135.0 169:322.0 170:81.0 171:822.0 172:106.0 173:198.0 175:11.0 177:30.0 178:8.0 180:330.0 181:146.0 182:37.0 183:59.0 186:24.0 187:16.0 188:10.0 189:171.0 190:207.0 191:269.0 192:54.0 193:89.0 194:20.0 195:13.0 196:7.0 197:139.0 198:137.0 201:15.0 202:23.0 203:165.0 204:369.0 205:188.0 206:107.0 208:55.0 209:51.0 211:438.0 212:62.0 213:6.0 214:24.0 217:1578.0 218:415.0 219:230.0 221:68.0 223:36.0 225:108.0 226:21.0 227:58.0 229:9.0 230:74.0 233:2.0 237:118.0 238:518.0 239:83.0 240:86.0 243:96.0 244:45.0 245:29.0 246:75.0 247:59.0 248:6.0 251:34.0 253:46.0 261:1.0 262:224.0 263:42.0 264:699.0 265:158.0 266:18.0 267:52.0 269:69.0 277:24.0 278:199.0 279:133.0 280:357.0 281:124.0 282:58.0 283:52.0 284:164.0 285:29.0 293:127.0 294:147.0 295:61.0 299:1311.0 300:316.0 301:137.0 305:39.0 307:10.0 309:40.0 314:153.0 315:528.0 316:182.0 317:116.0 320:26.0 322:33.0 323:28.0 326:4.0 336:140.0 338:6.0 339:13.0 347:19.0 350:70.0 351:141.0 352:5273.0 353:1927.0 354:731.0 355:133.0 356:73.0 357:402.0 358:114.0 359:13.0 360:9.0 364:14.0 366:85.0 367:1133.0 368:481.0 369:181.0 370:150.0 371:31.0 387:420.0 388:153.0 389:92.0 390:24.0 404:6.0 419:2.0 423:10.0 448:9.0 450:43.0 468:1.0 470:5.0 472:8.0 473:14.0 482:14.0 493:2.0
glycyl-proline	691662	174		3013625	KZNQNBZMBZJQJO-YFKPBYRVSA-N	86:110410.0 87:18469.0 88:5410.0 89:305.0 90:1180.0 92:179.0 94:904.0 96:3134.0 97:1552.0 98:8378.0 99:3530.0 100:58649.0 101:13921.0 102:20729.0 103:27199.0 104:2954.0 105:2138.0 106:253.0 108:417.0 109:4375.0 110:4363.0 111:2428.0 112:4354.0 113:786.0 114:12608.0 115:9291.0 117:36584.0 118:4942.0 119:5447.0 120:1680.0 121:108.0 123:274.0 124:1428.0 125:1183.0 126:3900.0 127:636.0 128:7596.0 129:9777.0 130:22767.0 131:11740.0 132:7110.0 133:16122.0 134:2728.0 135:2110.0 136:722.0 137:1195.0 138:1535.0 139:627.0 140:2292.0 142:11330.0 144:18223.0 145:7907.0 146:5458.0 147:21775.0 148:5208.0 149:1407.0 150:1161.0 151:852.0 152:129.0 153:1290.0 154:4698.0 156:7696.0 157:8875.0 158:151011.0 159:52350.0 160:19992.0 161:5426.0 162:1269.0 163:431.0 164:145.0 165:1017.0 166:792.0 167:971.0 168:2224.0 169:31.0 170:5887.0 171:2984.0 172:11473.0 173:2768.0 174:323459.0 175:80131.0 176:30849.0 177:7355.0 178:873.0 180:607.0 181:3060.0 182:2041.0 183:13068.0 184:9812.0 185:4226.0 186:3047.0 187:4036.0 188:5417.0 189:379.0 190:580.0 192:328.0 193:1103.0 194:1534.0 195:1337.0 196:875.0 197:1324.0 198:1181.0 199:682.0 200:4564.0 201:4987.0 202:5561.0 203:2946.0 208:123.0 209:3712.0 210:835.0 211:1146.0 212:618.0 213:546.0 214:998.0 215:884.0 216:1188.0 222:723.0 223:256.0 224:574.0 225:1188.0 226:9281.0 227:6527.0 228:2698.0 229:1154.0 230:254.0 235:48.0 236:270.0 237:731.0 238:480.0 239:1722.0 240:1019.0 241:954.0 242:520.0 246:297.0 247:3727.0 251:253.0 252:614.0 253:3352.0 254:1584.0 255:6412.0 256:3923.0 257:2770.0 258:2264.0 259:627.0 260:935.0 261:257.0 262:1364.0 264:424.0 265:627.0 266:821.0 267:1447.0 268:1472.0 269:2038.0 270:1259.0 271:783.0 272:3247.0 273:848.0 274:1055.0 275:360.0 276:910.0 277:478.0 280:614.0 281:11030.0 282:7419.0 283:5147.0 284:2212.0 285:4254.0 286:2691.0 287:1306.0 288:678.0 289:535.0 290:396.0 292:6282.0 293:1549.0 294:1994.0 295:532.0 296:2312.0 297:13447.0 298:7162.0 299:2692.0 300:929.0 301:1343.0 302:580.0 303:555.0 304:363.0 308:3909.0 309:2461.0 310:2592.0 311:3198.0 312:1681.0 313:297.0 314:289.0 315:324.0 316:586.0 317:124.0 323:471.0 324:920.0 325:778.0 326:699.0 327:56.0 328:63.0 330:264.0 331:587.0 333:90.0 334:53.0 335:162.0 338:221.0 341:153.0 342:262.0 343:604.0 344:348.0 347:60.0 348:410.0 349:232.0 350:109.0 356:146.0 357:944.0 358:350.0 366:326.0 371:347.0 372:2054.0 373:50905.0 374:22392.0 375:10682.0 376:2921.0 377:706.0 378:144.0 379:50.0 380:20.0 381:286.0 382:1184.0 383:737.0 384:337.0 385:46.0 388:24.0 391:1252.0 392:1112.0 393:549.0 394:101.0 395:168.0 396:22.0 397:46.0 398:968.0 399:1031.0 400:3045.0 401:2105.0 402:1044.0 403:275.0 404:434.0 405:503.0 406:231.0 407:56.0 408:6.0 412:154.0 413:2480.0 414:2209.0 415:577.0 416:167.0 417:133.0 418:62.0 421:926.0 422:295.0 423:139.0 427:3.0 433:771.0 434:482.0 435:182.0 436:67.0 437:27.0 447:8.0 448:31.0 460:1.0 470:11.0 472:7.0 474:9.0 483:7.0 485:15.0 488:8.0 499:2.0
glycolic acid	227636	177	C00160	757	AEMRFAOFKBGASW-UHFFFAOYSA-N	86:321.0 87:877.0 88:2215.0 89:1177.0 90:166.0 92:46.0 95:690.0 98:47.0 99:43.0 100:1.0 101:491.0 102:395.0 103:3236.0 104:445.0 105:759.0 106:5.0 107:431.0 110:197.0 113:123.0 114:1.0 115:778.0 116:235.0 117:2708.0 118:351.0 119:694.0 120:123.0 121:18.0 124:3.0 131:2476.0 132:305.0 133:6921.0 134:1259.0 135:297.0 144:1.0 146:382.0 147:57199.0 148:9255.0 149:5731.0 150:464.0 151:221.0 161:3331.0 162:563.0 163:245.0 164:13.0 174:12.0 175:25.0 176:44.0 177:9136.0 178:1499.0 179:744.0 180:12.0 184:100.0 186:21.0 189:5.0 190:199.0 205:5249.0 206:917.0 207:412.0 223:9.0 228:19.0 251:6.0 274:3.0 276:1.0 283:39.0 294:4.0 301:1.0 315:15.0 316:4.0 323:2.0 327:18.0 341:6.0 363:8.0 368:9.0 374:4.0 377:48.0 384:16.0 387:25.0 411:32.0 422:1.0 432:11.0 435:46.0 443:1.0 444:22.0 445:1.0 452:40.0 458:13.0 471:1.0 472:19.0 479:4.0 481:29.0 488:23.0 492:29.0
glycine	368707	248	C00037	750	DHMQDGOQFOQNFH-UHFFFAOYSA-N	85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0
glycerol-alpha-phosphate	590747	357	C03189	754	AWUCVROLDVIAJX-UHFFFAOYSA-N	85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 136:210.0 137:734.0 138:89.0 139:7.0 141:48.0 143:79.0 145:207.0 147:13466.0 148:1827.0 149:1914.0 150:411.0 151:828.0 152:115.0 153:225.0 154:44.0 155:238.0 156:30.0 157:42.0 158:46.0 159:125.0 160:8.0 161:19.0 162:61.0 163:637.0 164:103.0 165:326.0 166:39.0 167:230.0 168:40.0 169:94.0 170:4.0 171:62.0 175:211.0 176:90.0 177:289.0 178:57.0 179:257.0 180:82.0 181:999.0 182:194.0 183:566.0 184:207.0 189:460.0 190:52.0 191:1442.0 192:315.0 193:1121.0 194:231.0 195:1137.0 196:145.0 197:518.0 199:126.0 201:3.0 202:123.0 203:1065.0 204:682.0 205:689.0 206:138.0 207:3057.0 208:603.0 209:466.0 210:145.0 211:6976.0 212:1053.0 213:701.0 216:20.0 217:432.0 218:1720.0 219:752.0 220:1206.0 221:317.0 222:39.0 224:46.0 225:1468.0 226:607.0 227:1441.0 228:299.0 229:116.0 230:11.0 231:42.0 236:43.0 237:70.0 239:44.0 240:27.0 241:1405.0 242:394.0 243:989.0 244:164.0 245:21.0 246:2.0 248:6.0 249:4.0 250:7.0 251:23.0 252:13.0 253:316.0 254:97.0 255:193.0 256:1782.0 257:228.0 258:143.0 260:22.0 263:17.0 269:309.0 270:47.0 271:11.0 272:490.0 273:59.0 274:22.0 275:22.0 276:4.0 279:1.0 280:12.0 283:423.0 284:131.0 285:1338.0 286:322.0 287:111.0 288:8.0 289:13.0 290:46.0 291:45.0 292:27.0 293:35.0 296:3.0 297:1.0 298:420.0 299:15339.0 300:4161.0 301:2204.0 302:411.0 303:61.0 304:32.0 306:6.0 307:52.0 308:24.0 311:16.0 312:16.0 313:189.0 314:697.0 315:3487.0 316:968.0 317:491.0 318:65.0 319:67.0 327:135.0 328:686.0 329:242.0 330:93.0 331:47.0 332:17.0 337:1.0 338:101.0 341:1109.0 342:424.0 343:246.0 344:53.0 345:24.0 346:36.0 347:11.0 349:43.0 350:21.0 352:26.0 353:9.0 354:1.0 355:12.0 356:210.0 357:9048.0 358:2684.0 359:1369.0 360:281.0 361:84.0 362:307.0 363:42.0 364:51.0 366:36.0 369:22.0 370:1340.0 371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0
glycerol-3-galactoside	800205	204	C05401	16048618	NHJUPBDCSOGIKX-NTXXKDEISA-N	85:119.0 86:50.0 88:92.0 89:704.0 90:63.0 97:170.0 99:209.0 101:1588.0 102:180.0 103:7466.0 104:638.0 105:274.0 113:140.0 114:16.0 115:228.0 116:505.0 117:2068.0 118:19.0 119:111.0 129:3086.0 130:248.0 131:1536.0 132:221.0 133:1744.0 135:112.0 136:31.0 141:23.0 143:419.0 144:45.0 147:6254.0 148:466.0 149:464.0 150:25.0 158:13.0 159:168.0 169:405.0 172:18.0 175:156.0 189:502.0 190:237.0 191:1005.0 192:114.0 193:51.0 199:32.0 203:276.0 204:12834.0 205:2295.0 206:1051.0 207:226.0 210:26.0 211:18.0 215:29.0 217:2304.0 218:608.0 219:433.0 220:66.0 222:44.0 231:179.0 232:11.0 234:25.0 241:33.0 242:53.0 243:183.0 257:79.0 265:43.0 271:64.0 277:37.0 294:50.0 305:137.0 306:14.0 308:57.0 309:18.0 313:22.0 317:15.0 322:58.0 325:7.0 332:41.0 333:71.0 335:52.0 337:433.0 338:151.0 339:62.0 345:9.0 346:14.0 347:23.0 351:56.0 353:42.0 360:38.0 361:212.0 362:89.0 363:59.0 364:10.0 365:9.0 378:42.0 420:28.0 443:12.0 479:10.0 481:38.0 484:22.0 494:24.0
glycerol	344466	205	C00116	753	PEDCQBHIVMGVHV-UHFFFAOYSA-N	85:1069.0 86:1979.0 87:2157.0 88:1086.0 89:5466.0 90:494.0 91:283.0 94:134.0 97:170.0 99:483.0 100:547.0 101:7688.0 102:1229.0 103:30772.0 104:2994.0 105:1697.0 106:143.0 108:135.0 109:140.0 111:130.0 112:89.0 113:993.0 114:232.0 115:2539.0 116:2329.0 117:35562.0 118:3659.0 119:3831.0 120:444.0 121:441.0 122:107.0 123:185.0 124:113.0 128:225.0 129:5116.0 130:612.0 131:6207.0 132:1094.0 133:25238.0 134:3729.0 135:2380.0 136:427.0 139:148.0 143:244.0 146:99.0 147:56187.0 148:9192.0 149:6633.0 150:722.0 152:125.0 153:108.0 154:82.0 155:38.0 157:61.0 159:389.0 161:182.0 162:155.0 163:742.0 164:142.0 167:218.0 169:149.0 170:124.0 172:83.0 173:244.0 174:3454.0 175:3869.0 176:705.0 177:2097.0 178:209.0 179:212.0 180:52.0 182:221.0 185:175.0 186:146.0 187:33.0 188:143.0 189:384.0 190:167.0 191:2078.0 192:449.0 196:57.0 198:79.0 199:86.0 200:53.0 203:1850.0 204:2494.0 205:18669.0 206:3433.0 207:1121.0 209:158.0 215:40.0 217:803.0 218:5122.0 219:1032.0 220:397.0 221:185.0 232:51.0 234:25.0 237:49.0 246:9.0 247:26.0 252:59.0 257:68.0 260:59.0 263:56.0 268:27.0 282:48.0 293:320.0 294:88.0 297:40.0 298:193.0 302:296.0 306:55.0 307:52.0 308:45.0 317:86.0 319:41.0 320:37.0 322:37.0 323:32.0 324:32.0 329:28.0 330:8.0 331:23.0 332:27.0 334:31.0 335:25.0 336:33.0 343:23.0 344:15.0 348:42.0 355:27.0 357:46.0 363:26.0 365:29.0 368:41.0 370:42.0 376:9.0 377:33.0 378:28.0 379:19.0 380:43.0 381:23.0 382:27.0 384:25.0 385:41.0 387:14.0 388:32.0 390:20.0 393:42.0 395:30.0 396:32.0 397:33.0 398:12.0 399:32.0 402:25.0 410:13.0 424:25.0 429:12.0 431:45.0 440:18.0 442:24.0 444:23.0 446:7.0 447:27.0 449:16.0 451:13.0 454:23.0 469:24.0 470:8.0 471:27.0 472:27.0 473:15.0 474:23.0 480:12.0 483:20.0 485:21.0 490:35.0 491:25.0 492:31.0 494:33.0 496:34.0 497:11.0 499:40.0 500:25.0
glyceric acid	377495	189	C00258	439194	RBNPOMFGQQGHHO-UWTATZPHSA-N	87:199.0 89:698.0 90:111.0 93:56.0 98:33.0 99:176.0 100:63.0 101:1315.0 102:3672.0 103:4054.0 104:371.0 105:293.0 106:106.0 107:60.0 108:48.0 113:36.0 114:94.0 115:261.0 116:366.0 117:2480.0 119:409.0 122:34.0 130:941.0 131:1036.0 133:4658.0 135:416.0 142:23.0 147:8908.0 148:1388.0 149:813.0 157:22.0 158:22.0 159:33.0 161:42.0 162:30.0 163:86.0 166:42.0 175:382.0 176:31.0 177:220.0 189:3993.0 190:816.0 191:384.0 200:21.0 204:145.0 205:651.0 206:186.0 207:46.0 208:59.0 211:24.0 217:219.0 218:46.0 219:121.0 220:23.0 221:61.0 222:50.0 237:34.0 243:25.0 245:26.0 261:32.0 264:27.0 270:30.0 273:47.0 284:30.0 285:37.0 292:1142.0 293:273.0 294:107.0 305:33.0 307:198.0 308:34.0 310:45.0 312:36.0 313:47.0 315:36.0 316:51.0 317:52.0 322:29.0 323:52.0 324:63.0 325:50.0 329:36.0 332:14.0 344:46.0 345:20.0 359:28.0 363:19.0 364:40.0 373:28.0 404:21.0 418:24.0 428:15.0 439:37.0 443:47.0 447:30.0 448:29.0 456:41.0 460:25.0 463:14.0 466:8.0 472:46.0 477:16.0 478:39.0 480:38.0 482:35.0
glutaric acid	421596	261	C00489	743	JFCQEDHGNNZCLN-UHFFFAOYSA-N	85:4857.0 86:408.0 87:632.0 88:1429.0 89:752.0 92:72.0 93:162.0 94:11.0 95:581.0 97:15164.0 98:1176.0 99:2227.0 101:4169.0 102:981.0 103:27.0 106:67.0 107:367.0 110:432.0 111:140.0 113:709.0 114:83.0 115:2230.0 116:9480.0 117:5385.0 118:622.0 119:88.0 123:1269.0 124:368.0 126:294.0 127:328.0 128:231.0 129:14698.0 130:6115.0 131:3690.0 132:878.0 133:5237.0 138:106.0 140:284.0 141:16.0 142:59.0 143:866.0 144:129.0 145:1316.0 146:54.0 147:101389.0 148:14297.0 149:12632.0 150:1652.0 151:498.0 152:14.0 155:1021.0 156:2761.0 157:300.0 158:17490.0 159:4197.0 160:949.0 161:18.0 162:630.0 168:140.0 170:81.0 171:624.0 172:124.0 173:5.0 175:13.0 177:8.0 178:7.0 183:584.0 184:122.0 186:5221.0 187:2061.0 188:206.0 189:1542.0 190:295.0 198:5.0 200:21.0 201:182.0 202:6.0 203:4529.0 204:4154.0 205:639.0 206:19.0 215:2.0 216:20.0 217:42.0 219:83.0 220:32.0 221:46.0 222:6.0 225:8.0 230:508.0 231:26.0 233:4724.0 234:1063.0 235:404.0 236:28.0 239:2.0 241:61.0 243:57.0 244:158.0 245:309.0 254:3.0 258:1710.0 259:250.0 260:105.0 261:11317.0 262:2578.0 263:1015.0 264:116.0 273:337.0 276:16.0 277:5.0 291:5.0 292:46.0 293:15.0 294:1.0 323:2.0 342:19.0 386:1.0
glutamine	600000	156	C00064	5961	ZDXPYRJPNDTMRX-VKHMYHEASA-N	86:1008.0 87:256.0 88:222.0 90:245.0 94:189.0 96:280.0 97:328.0 98:717.0 100:3469.0 101:366.0 102:313.0 104:214.0 107:149.0 112:1011.0 113:678.0 114:1746.0 116:2134.0 118:20.0 119:321.0 121:86.0 126:499.0 128:4093.0 131:1699.0 132:1288.0 133:2351.0 139:1107.0 140:1327.0 141:56.0 142:377.0 144:424.0 145:1566.0 147:10332.0 148:1224.0 149:833.0 150:22.0 155:12949.0 156:35859.0 157:2758.0 158:1324.0 167:43.0 172:401.0 173:435.0 174:89.0 175:16.0 181:39.0 203:1829.0 211:142.0 213:151.0 216:276.0 218:961.0 227:378.0 228:103.0 229:1088.0 230:761.0 231:289.0 232:448.0 237:47.0 240:101.0 241:69.0 244:228.0 245:3073.0 246:703.0 247:353.0 248:125.0 257:309.0 258:218.0 269:73.0 272:157.0 273:200.0 290:58.0 301:72.0 303:52.0 320:47.0 327:54.0 347:500.0 348:51.0 349:50.0 363:116.0 405:54.0 459:62.0 468:43.0 476:35.0 500:39.0
glutamic acid	529100	246	C00025	33032	WHUUTDBJXJRKMK-VKHMYHEASA-N	85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0
glucose-1-phosphate	594647	217	C00103	65533	HXXFSFRBOHSIMQ-VFUOTHLCSA-N	85:385.0 86:98.0 87:248.0 88:286.0 89:468.0 90:224.0 92:20.0 95:218.0 99:284.0 101:1180.0 103:1916.0 104:47.0 107:220.0 109:96.0 110:193.0 111:260.0 112:20.0 113:386.0 114:41.0 115:209.0 116:863.0 117:2309.0 118:189.0 119:243.0 125:12.0 126:151.0 128:127.0 129:1571.0 130:306.0 131:508.0 132:123.0 133:2331.0 134:352.0 135:130.0 136:1.0 139:40.0 140:858.0 141:105.0 142:138.0 143:915.0 144:125.0 145:156.0 147:8229.0 148:1243.0 149:964.0 150:76.0 151:107.0 153:55.0 155:220.0 156:22.0 157:187.0 159:40.0 160:8.0 161:143.0 163:152.0 169:760.0 170:84.0 171:30.0 177:78.0 182:7.0 183:39.0 184:231.0 185:109.0 186:40.0 189:73.0 191:1095.0 192:147.0 193:12.0 194:17.0 197:36.0 203:360.0 204:41.0 205:58.0 207:14.0 215:105.0 216:33.0 217:21439.0 218:4677.0 219:1754.0 220:265.0 221:48.0 222:7.0 223:8.0 227:47.0 229:79.0 230:32.0 231:105.0 232:1782.0 233:379.0 234:124.0 235:16.0 239:11.0 243:228.0 244:42.0 245:147.0 246:14.0 247:15.0 255:62.0 257:552.0 258:57.0 270:6.0 271:28.0 274:7.0 284:7.0 291:2.0 305:458.0 306:42.0 307:23.0 317:60.0 318:39.0 319:14.0 331:42.0 332:40.0 347:9.0 362:1.0 391:1.0 414:7.0 447:3.0 450:226.0 451:156.0 452:22.0 453:5.0 484:1.0 494:11.0
glucose	659798	319	C00221	64689	WQZGKKKJIJFFOK-VFUOTHLCSA-N	85:955.0 86:739.0 87:1963.0 88:1249.0 89:23654.0 90:1741.0 91:1135.0 94:110.0 95:64.0 96:681.0 97:924.0 98:177.0 99:1302.0 100:4269.0 101:5985.0 102:2628.0 103:55876.0 104:5298.0 105:6003.0 106:471.0 107:134.0 108:44.0 109:106.0 110:151.0 111:715.0 112:295.0 113:1157.0 114:1065.0 115:1902.0 116:1693.0 117:24869.0 118:2407.0 119:3013.0 120:325.0 121:179.0 122:26.0 125:71.0 126:224.0 127:784.0 128:764.0 129:26818.0 130:4097.0 131:8107.0 132:1183.0 133:20675.0 134:2878.0 135:1403.0 136:88.0 137:88.0 138:128.0 139:78.0 140:168.0 141:461.0 142:600.0 143:3011.0 144:391.0 145:752.0 146:298.0 147:74365.0 148:11914.0 149:7215.0 150:643.0 151:308.0 152:144.0 153:106.0 154:234.0 155:230.0 156:167.0 157:15880.0 158:2265.0 159:1354.0 160:26476.0 161:4855.0 162:1167.0 163:1980.0 164:353.0 165:173.0 166:66.0 167:41.0 168:218.0 169:875.0 170:314.0 171:300.0 172:779.0 173:653.0 174:336.0 175:957.0 176:247.0 177:1348.0 178:344.0 179:133.0 180:209.0 181:33.0 182:242.0 183:163.0 184:97.0 185:254.0 186:673.0 187:389.0 188:291.0 189:6007.0 190:1558.0 191:2460.0 192:417.0 193:292.0 195:60.0 196:246.0 197:91.0 198:134.0 199:66.0 200:234.0 201:1318.0 202:313.0 203:888.0 204:5053.0 205:33730.0 206:6322.0 207:3539.0 208:472.0 209:199.0 210:200.0 213:53.0 214:817.0 215:292.0 216:400.0 217:15616.0 218:2944.0 219:1198.0 220:326.0 221:1077.0 222:246.0 223:158.0 224:41.0 226:71.0 227:64.0 228:170.0 229:3566.0 230:982.0 231:1293.0 232:448.0 233:1580.0 234:523.0 235:1031.0 236:130.0 237:100.0 238:55.0 239:51.0 240:176.0 241:34.0 242:333.0 243:368.0 244:344.0 245:388.0 246:375.0 247:193.0 248:65.0 249:99.0 250:67.0 251:20.0 254:44.0 255:84.0 256:91.0 257:62.0 258:63.0 259:196.0 260:89.0 261:79.0 262:148.0 263:54.0 264:75.0 265:142.0 266:27.0 267:73.0 268:390.0 269:229.0 270:150.0 271:74.0 272:56.0 273:568.0 274:363.0 275:124.0 276:89.0 277:829.0 278:385.0 279:183.0 280:104.0 281:55.0 282:35.0 283:33.0 285:77.0 288:42.0 289:54.0 290:40.0 291:1057.0 292:312.0 293:179.0 294:59.0 295:51.0 297:42.0 299:61.0 300:246.0 302:56.0 304:108.0 305:648.0 306:254.0 307:702.0 308:154.0 309:105.0 311:48.0 312:21.0 316:37.0 317:71.0 318:429.0 319:19404.0 320:5891.0 321:2652.0 322:624.0 323:182.0 324:34.0 325:32.0 327:46.0 328:35.0 331:96.0 332:37.0 333:95.0 337:160.0 338:50.0 339:22.0 341:25.0 342:53.0 343:73.0 344:108.0 345:74.0 347:146.0 349:60.0 351:49.0 358:30.0 365:62.0 366:39.0 372:18.0 376:127.0 378:55.0 384:34.0 388:28.0 391:19.0 392:28.0 406:24.0 411:63.0 413:45.0 419:18.0 420:29.0 426:32.0 427:27.0 429:20.0 437:52.0 439:41.0 442:51.0 446:32.0 447:58.0 448:29.0 449:37.0 450:19.0 453:25.0 459:30.0 461:36.0 462:37.0 467:17.0 475:36.0 487:19.0 496:50.0
gluconic acid	693148	333	C00800	6857417	RGHNJXZEOKUKBD-QTBDOELSSA-N	87:39.0 89:155.0 99:15.0 100:306.0 101:268.0 102:393.0 103:2729.0 104:264.0 105:196.0 109:2.0 111:2.0 113:144.0 116:8.0 117:1117.0 118:12.0 127:30.0 129:1186.0 130:285.0 131:546.0 132:183.0 133:997.0 134:13.0 137:1.0 139:7.0 140:38.0 141:4.0 142:28.0 143:746.0 144:263.0 145:25.0 147:6161.0 148:1144.0 149:642.0 150:39.0 151:46.0 153:74.0 154:66.0 155:3.0 157:599.0 159:89.0 160:27.0 161:88.0 164:14.0 166:16.0 168:50.0 169:102.0 170:4.0 171:328.0 172:130.0 175:132.0 177:22.0 178:40.0 182:6.0 185:1.0 188:12.0 189:815.0 190:148.0 191:208.0 193:71.0 197:104.0 198:5.0 199:1.0 201:22.0 203:114.0 204:678.0 205:1272.0 206:309.0 207:153.0 215:154.0 216:154.0 217:1887.0 218:850.0 219:423.0 220:71.0 221:320.0 222:33.0 223:25.0 229:303.0 230:25.0 231:111.0 232:35.0 233:19.0 237:35.0 239:19.0 241:5.0 243:104.0 245:193.0 246:73.0 247:73.0 248:14.0 249:29.0 255:37.0 257:64.0 258:26.0 259:98.0 260:22.0 261:78.0 263:68.0 265:70.0 266:34.0 267:19.0 268:3.0 269:65.0 270:10.0 272:22.0 273:46.0 274:12.0 276:11.0 277:318.0 278:173.0 279:93.0 280:26.0 281:20.0 283:7.0 284:49.0 288:4.0 289:16.0 290:3.0 291:100.0 292:1494.0 293:519.0 294:243.0 295:26.0 296:7.0 301:14.0 303:27.0 304:17.0 305:815.0 306:266.0 307:361.0 308:64.0 311:12.0 314:7.0 315:22.0 316:15.0 317:16.0 318:18.0 319:562.0 320:339.0 321:186.0 322:55.0 323:11.0 324:38.0 329:25.0 331:215.0 332:100.0 333:1763.0 334:520.0 335:265.0 336:75.0 337:8.0 340:12.0 343:10.0 344:4.0 345:101.0 346:36.0 347:50.0 348:10.0 351:12.0 359:285.0 360:69.0 361:70.0 364:15.0 365:10.0 366:1.0 369:2.0 370:9.0 372:17.0 379:34.0 380:3.0 381:48.0 388:24.0 389:10.0 391:5.0 392:24.0 393:48.0 394:44.0 395:9.0 397:7.0 401:30.0 405:52.0 406:7.0 408:48.0 410:4.0 412:2.0 413:5.0 414:6.0 417:5.0 419:12.0 422:34.0 423:221.0 424:45.0 425:30.0 427:8.0 432:11.0 433:162.0 434:47.0 435:128.0 436:34.0 437:42.0 438:27.0 440:3.0 443:2.0 444:20.0 445:24.0 446:8.0 449:1.0 451:28.0 452:10.0 453:10.0 454:10.0 455:49.0 464:13.0 476:2.0 478:10.0 479:4.0 480:10.0 482:20.0
glucoheptulose	828606	217	C02076	5459879	HSNZZMHEPUFJNZ-SHUUEZRQSA-N	85:139.0 86:13.0 89:1593.0 91:2.0 94:55.0 97:1692.0 98:126.0 99:121.0 100:313.0 101:365.0 103:5867.0 104:480.0 105:349.0 109:19.0 111:2.0 114:1800.0 115:154.0 116:242.0 117:2040.0 118:246.0 119:195.0 120:35.0 122:30.0 128:61.0 129:1591.0 130:174.0 131:183.0 133:1318.0 134:156.0 136:15.0 141:68.0 142:187.0 143:391.0 144:75.0 147:6372.0 148:889.0 149:623.0 152:13.0 154:11.0 156:61.0 157:517.0 158:120.0 159:80.0 160:16.0 161:17.0 163:75.0 166:11.0 169:863.0 170:230.0 171:10.0 172:231.0 173:198.0 174:66.0 175:186.0 186:71.0 188:38.0 189:583.0 190:298.0 191:4525.0 192:817.0 193:211.0 194:84.0 197:9.0 199:35.0 201:59.0 202:94.0 203:12.0 204:1202.0 205:1868.0 206:369.0 207:148.0 208:106.0 215:23.0 216:58.0 217:3888.0 218:737.0 219:334.0 220:35.0 221:126.0 222:53.0 229:82.0 230:72.0 231:77.0 232:16.0 233:24.0 235:9.0 242:6.0 243:62.0 244:59.0 245:20.0 246:18.0 252:6.0 256:23.0 257:1.0 258:10.0 259:1012.0 260:248.0 261:92.0 262:751.0 263:194.0 264:56.0 265:16.0 271:37.0 277:109.0 278:72.0 289:10.0 290:4.0 291:127.0 292:41.0 295:4.0 296:3.0 304:26.0 305:411.0 306:181.0 307:687.0 308:170.0 309:57.0 310:27.0 312:20.0 316:3.0 317:9.0 318:28.0 319:546.0 320:142.0 321:85.0 324:1.0 330:6.0 331:1076.0 332:428.0 333:238.0 334:39.0 335:11.0 341:16.0 346:6.0 349:8.0 362:2.0 372:1.0 374:16.0 376:99.0 377:26.0 380:2.0 382:15.0 383:1.0 386:13.0 393:4.0 399:1.0 401:15.0 411:4.0 415:15.0 420:5.0 421:302.0 422:115.0 423:49.0 424:9.0 427:6.0 432:14.0 437:8.0 438:10.0 445:1.0 447:15.0 466:9.0 473:34.0 484:1.0 500:2.0
galacturonic acid	669400	333	C08348	441476	AEMOLEFTQBMNLQ-DTEWXJGMSA-N	85:1361.0 86:2529.0 88:750.0 89:21261.0 90:1552.0 91:867.0 92:119.0 93:210.0 94:209.0 95:161.0 98:431.0 99:2655.0 100:2868.0 101:4337.0 102:5377.0 103:12489.0 104:1477.0 105:12704.0 106:1273.0 107:408.0 109:208.0 110:156.0 111:792.0 112:799.0 113:1649.0 114:4067.0 115:3182.0 116:3013.0 117:3204.0 118:790.0 119:2407.0 120:446.0 121:317.0 122:92.0 125:201.0 126:859.0 127:1358.0 128:1637.0 129:8961.0 130:3754.0 131:10528.0 132:1999.0 133:22770.0 134:2621.0 135:1781.0 136:295.0 137:146.0 138:162.0 139:67.0 140:351.0 141:697.0 142:1652.0 143:27493.0 144:3511.0 145:2950.0 146:448.0 147:86998.0 148:13820.0 149:9230.0 150:913.0 151:758.0 152:398.0 153:268.0 154:310.0 155:581.0 156:435.0 157:1432.0 158:1642.0 159:872.0 160:70668.0 161:9991.0 162:3184.0 163:3383.0 164:523.0 165:361.0 166:191.0 167:105.0 168:730.0 169:501.0 170:633.0 171:10218.0 172:2387.0 173:1809.0 174:884.0 175:1216.0 176:185.0 177:597.0 178:123.0 180:57.0 182:430.0 183:456.0 184:107.0 185:235.0 186:396.0 187:309.0 188:268.0 189:18145.0 190:4014.0 191:7097.0 192:1362.0 193:854.0 194:219.0 195:377.0 196:118.0 198:164.0 200:692.0 201:659.0 202:235.0 203:1215.0 204:17777.0 205:2662.0 206:1384.0 207:1994.0 208:415.0 209:259.0 210:332.0 211:120.0 212:156.0 213:148.0 214:387.0 215:886.0 216:3541.0 217:13634.0 218:953.0 219:7653.0 220:1514.0 221:4439.0 222:1075.0 223:3171.0 224:718.0 225:238.0 226:178.0 228:615.0 229:810.0 230:468.0 231:3083.0 232:1316.0 233:777.0 234:665.0 235:250.0 236:88.0 237:207.0 238:129.0 240:520.0 241:207.0 242:413.0 243:426.0 244:432.0 245:1715.0 246:832.0 247:388.0 248:337.0 249:191.0 250:58.0 251:157.0 252:97.0 253:141.0 254:246.0 256:742.0 257:493.0 258:284.0 260:212.0 261:451.0 262:819.0 263:439.0 264:189.0 265:238.0 266:110.0 267:94.0 268:151.0 269:78.0 270:124.0 271:77.0 272:224.0 273:212.0 274:2662.0 275:617.0 276:386.0 277:2767.0 278:906.0 279:557.0 280:84.0 282:167.0 283:145.0 284:222.0 285:50.0 286:152.0 288:116.0 289:96.0 290:209.0 291:1656.0 292:2280.0 293:921.0 294:333.0 295:225.0 297:103.0 298:55.0 299:28.0 300:39.0 301:50.0 302:190.0 303:224.0 304:311.0 305:6229.0 306:2585.0 307:783.0 308:254.0 310:36.0 312:11.0 313:40.0 314:1445.0 315:393.0 316:283.0 317:150.0 318:949.0 319:1410.0 320:768.0 321:781.0 322:236.0 323:107.0 324:91.0 326:74.0 328:67.0 329:108.0 330:380.0 331:415.0 332:1794.0 333:57096.0 334:20631.0 335:9194.0 336:2202.0 337:624.0 338:148.0 339:62.0 341:118.0 342:107.0 343:21.0 344:289.0 345:647.0 346:194.0 347:319.0 348:131.0 349:87.0 350:82.0 351:254.0 352:68.0 353:52.0 356:98.0 357:39.0 358:58.0 359:49.0 360:104.0 361:300.0 362:153.0 363:106.0 364:2316.0 365:812.0 366:490.0 367:321.0 368:85.0 369:48.0 371:19.0 372:45.0 374:73.0 375:49.0 376:69.0 378:62.0 379:221.0 380:104.0 381:71.0 382:30.0 383:38.0 384:43.0 385:175.0 386:136.0 387:77.0 388:748.0 389:223.0 390:188.0 391:100.0 392:134.0 393:847.0 394:569.0 395:416.0 396:154.0 397:83.0 398:58.0 399:35.0 400:243.0 401:137.0 402:130.0 403:74.0 404:104.0 405:75.0 406:53.0 407:46.0 408:19.0 409:25.0 416:45.0 417:44.0 418:92.0 419:284.0 420:310.0 421:107.0 422:245.0 423:1820.0 424:1016.0 425:542.0 426:193.0 427:64.0 434:31.0 435:77.0 436:67.0 437:8.0 438:34.0 445:21.0 446:44.0 447:64.0 448:11.0 449:15.0 450:75.0 451:53.0 452:30.0 457:6.0 460:16.0 463:13.0 466:40.0 468:11.0 471:10.0 477:16.0 478:188.0 479:97.0 480:37.0 484:9.0
galactose	647344	319	C00984	439357	WQZGKKKJIJFFOK-PHYPRBDBSA-N	86:108.0 88:33.0 98:14.0 103:1972.0 104:148.0 105:366.0 106:62.0 111:15.0 114:33.0 115:4.0 117:1013.0 118:89.0 124:2.0 129:1498.0 130:194.0 131:323.0 133:272.0 143:92.0 145:5.0 147:2937.0 148:388.0 149:260.0 150:41.0 157:927.0 158:88.0 160:1205.0 161:85.0 162:28.0 163:43.0 174:29.0 175:8.0 176:2.0 182:4.0 184:5.0 186:19.0 189:367.0 190:11.0 191:326.0 192:88.0 193:25.0 201:22.0 202:12.0 205:2672.0 206:487.0 207:128.0 208:2.0 209:8.0 216:42.0 217:1936.0 218:301.0 219:177.0 222:19.0 229:299.0 230:27.0 231:94.0 232:46.0 234:96.0 236:1.0 238:11.0 239:8.0 242:3.0 254:9.0 264:236.0 265:26.0 268:4.0 269:42.0 270:8.0 277:23.0 279:45.0 290:3.0 293:12.0 300:10.0 305:3.0 307:27.0 308:19.0 310:35.0 312:11.0 316:10.0 318:19.0 319:1842.0 320:532.0 321:235.0 322:29.0 331:28.0 344:8.0 358:29.0 362:6.0 366:31.0 372:34.0 374:16.0 392:23.0 393:28.0 396:12.0 400:3.0 409:30.0 410:5.0 412:9.0 413:6.0 417:11.0 418:3.0 420:4.0 424:5.0 438:1.0 447:6.0 451:5.0 456:5.0 465:2.0 469:4.0 470:14.0 477:8.0 478:14.0 480:4.0 481:2.0 487:2.0 496:23.0
galactonic acid	690882	292	C00880	128869	RGHNJXZEOKUKBD-MGCNEYSASA-N	85:918.0 86:238.0 87:865.0 88:630.0 89:3376.0 90:737.0 91:316.0 95:57.0 96:68.0 97:1011.0 98:413.0 99:1406.0 100:448.0 101:4514.0 102:3806.0 103:26292.0 104:2417.0 105:1403.0 106:36.0 107:255.0 108:13.0 109:160.0 110:149.0 111:353.0 112:80.0 113:956.0 114:440.0 115:1587.0 116:1106.0 117:12863.0 118:1333.0 119:1189.0 124:209.0 125:121.0 126:8.0 127:610.0 128:752.0 129:11296.0 130:3317.0 131:4665.0 132:800.0 133:8579.0 134:1371.0 135:1003.0 137:72.0 139:58.0 140:2168.0 141:374.0 142:355.0 143:5872.0 144:852.0 145:1079.0 146:408.0 147:47167.0 148:7284.0 149:5107.0 150:586.0 151:296.0 152:157.0 153:511.0 154:86.0 155:272.0 156:483.0 157:6540.0 158:559.0 159:1237.0 160:248.0 161:362.0 162:124.0 163:589.0 164:65.0 165:69.0 167:37.0 168:10.0 169:1360.0 170:252.0 171:913.0 172:233.0 173:443.0 175:1006.0 176:133.0 177:640.0 178:104.0 179:9.0 180:73.0 181:120.0 182:36.0 183:373.0 184:678.0 185:336.0 186:116.0 187:308.0 188:229.0 189:7197.0 190:1375.0 191:3434.0 192:833.0 193:596.0 194:135.0 196:32.0 197:688.0 198:123.0 199:102.0 201:1382.0 202:237.0 203:953.0 204:4065.0 205:13548.0 206:3004.0 207:2336.0 208:44.0 209:57.0 210:53.0 213:102.0 214:29.0 215:1938.0 216:446.0 217:19325.0 218:4329.0 219:2918.0 220:1066.0 221:2947.0 222:674.0 223:431.0 224:31.0 225:42.0 226:28.0 227:218.0 228:156.0 229:2564.0 230:630.0 231:1050.0 232:489.0 233:195.0 235:6.0 237:52.0 238:16.0 239:13.0 240:19.0 241:285.0 242:81.0 243:485.0 244:361.0 245:1109.0 246:255.0 247:859.0 248:142.0 249:209.0 250:109.0 251:2.0 252:36.0 253:91.0 254:108.0 255:94.0 256:41.0 257:274.0 258:81.0 259:409.0 260:129.0 261:241.0 262:138.0 263:243.0 264:130.0 265:217.0 266:171.0 267:45.0 269:316.0 270:46.0 271:197.0 272:26.0 273:137.0 274:66.0 275:152.0 276:12.0 277:2466.0 278:690.0 279:402.0 280:137.0 281:7.0 285:11.0 287:98.0 288:20.0 289:101.0 291:2201.0 292:13303.0 293:4633.0 294:2236.0 295:578.0 296:99.0 297:93.0 298:12.0 299:134.0 300:215.0 301:34.0 302:65.0 304:179.0 305:6083.0 306:1858.0 307:1958.0 308:588.0 309:268.0 310:13.0 311:20.0 312:65.0 314:3.0 315:262.0 316:37.0 317:143.0 318:363.0 319:7680.0 320:2624.0 321:1656.0 322:326.0 323:138.0 325:21.0 327:84.0 328:25.0 330:33.0 331:1059.0 332:283.0 333:5087.0 334:1929.0 335:922.0 336:241.0 337:49.0 338:34.0 339:13.0 340:8.0 342:15.0 343:226.0 344:24.0 345:654.0 346:291.0 347:196.0 348:43.0 349:8.0 351:21.0 352:10.0 354:30.0 358:66.0 359:1600.0 360:594.0 361:358.0 362:118.0 363:25.0 367:7.0 368:15.0 370:1.0 371:20.0 375:43.0 376:33.0 379:293.0 380:213.0 381:57.0 384:12.0 385:15.0 387:24.0 389:371.0 390:301.0 391:84.0 392:10.0 393:120.0 394:144.0 395:53.0 396:7.0 399:2.0 400:7.0 401:17.0 402:16.0 405:253.0 406:324.0 407:321.0 408:70.0 409:83.0 410:3.0 413:30.0 417:9.0 418:36.0 419:29.0 420:96.0 421:162.0 422:106.0 423:303.0 424:83.0 425:44.0 426:2.0 427:11.0 429:25.0 432:59.0 433:1202.0 434:715.0 435:913.0 436:460.0 437:163.0 438:18.0 439:6.0 440:11.0 441:10.0 442:11.0 446:1.0 447:29.0 448:38.0 449:28.0 450:22.0 451:16.0 452:5.0 463:1.0 472:6.0 475:4.0 478:2.0 481:16.0 486:2.0 489:1.0 494:10.0 499:23.0
galactinol	1017580	204	C01235	11727586	VCWMRQDBPZKXKG-ZNVDUFQESA-N	85:17.0 86:36.0 87:46.0 88:20.0 97:9.0 99:36.0 101:68.0 102:47.0 103:1462.0 104:144.0 105:69.0 111:44.0 116:13.0 117:137.0 118:2.0 122:4.0 124:26.0 125:24.0 129:1340.0 130:121.0 131:155.0 133:138.0 136:13.0 139:5.0 140:38.0 142:58.0 143:185.0 144:24.0 147:1783.0 148:114.0 149:219.0 153:11.0 154:30.0 155:123.0 156:92.0 157:109.0 158:4.0 159:4.0 161:42.0 163:14.0 164:29.0 165:10.0 168:5.0 169:376.0 170:56.0 171:2.0 173:58.0 175:35.0 177:115.0 178:39.0 181:12.0 185:19.0 187:13.0 189:139.0 190:45.0 191:1472.0 192:307.0 194:33.0 196:37.0 197:9.0 201:20.0 202:17.0 203:91.0 204:5560.0 205:1128.0 206:415.0 207:372.0 208:183.0 211:12.0 215:26.0 217:1852.0 218:386.0 219:78.0 221:185.0 222:141.0 224:24.0 229:24.0 230:118.0 231:36.0 233:43.0 237:11.0 243:164.0 244:13.0 245:14.0 246:5.0 251:9.0 253:49.0 258:2.0 265:19.0 271:74.0 272:33.0 276:18.0 277:2.0 281:127.0 283:91.0 286:2.0 291:63.0 293:3.0 294:31.0 299:60.0 301:23.0 304:20.0 305:190.0 306:73.0 311:20.0 313:33.0 315:52.0 317:39.0 318:29.0 319:47.0 320:15.0 321:3.0 325:18.0 327:80.0 330:18.0 342:28.0 343:71.0 344:6.0 350:1.0 354:3.0 355:10.0 361:195.0 362:39.0 368:30.0 370:4.0 379:35.0 384:23.0 389:19.0 390:11.0 392:31.0 396:15.0 399:4.0 402:3.0 407:3.0 408:1.0 410:5.0 412:19.0 413:16.0 415:39.0 422:8.0 426:1.0 432:15.0 433:84.0 434:15.0 435:42.0 437:31.0 446:5.0 454:18.0 456:30.0 475:1.0 477:2.0 486:16.0 488:7.0 491:11.0 497:27.0 500:3.0
fumaric acid	390016	245	C00122	444972	VZCYOOQTPOCHFL-OWOJBTEDSA-N	85:387.0 86:38.0 87:9.0 88:13.0 89:36.0 91:8.0 92:19.0 93:21.0 94:2.0 95:36.0 96:23.0 97:35.0 98:167.0 99:149.0 100:30.0 101:19.0 102:3.0 103:106.0 104:6.0 105:54.0 106:32.0 108:1.0 109:14.0 111:16.0 113:179.0 114:8.0 115:714.0 116:73.0 117:197.0 118:25.0 119:46.0 120:15.0 121:3.0 122:5.0 123:4.0 125:11.0 126:132.0 127:348.0 128:131.0 129:57.0 130:40.0 131:175.0 132:35.0 133:1168.0 134:224.0 135:100.0 136:12.0 137:6.0 138:8.0 141:18.0 142:55.0 143:1712.0 144:150.0 145:69.0 146:7.0 147:5815.0 148:846.0 149:796.0 150:64.0 151:47.0 154:4.0 155:552.0 156:86.0 157:260.0 158:30.0 159:37.0 160:2.0 161:3.0 162:3.0 164:5.0 168:7.0 169:12.0 170:74.0 171:104.0 172:5.0 173:62.0 175:2.0 181:5.0 183:14.0 184:23.0 185:11.0 186:8.0 187:12.0 188:2.0 189:8.0 191:7.0 192:9.0 196:1.0 198:2.0 200:9.0 201:46.0 202:13.0 203:6.0 205:4.0 206:9.0 208:1.0 211:1.0 212:2.0 214:4.0 215:36.0 216:10.0 217:271.0 218:72.0 219:15.0 220:2.0 221:14.0 222:6.0 223:4.0 225:3.0 228:1.0 229:5.0 230:6.0 231:2.0 232:8.0 234:10.0 236:5.0 237:2.0 238:2.0 239:3.0 240:4.0 241:6.0 242:25.0 243:5.0 244:25.0 245:6144.0 246:1209.0 247:492.0 248:77.0 249:8.0 250:5.0 251:13.0 252:2.0 253:6.0 254:6.0 255:2.0 256:8.0 258:4.0 259:12.0 260:9.0 261:2.0 263:1.0 264:6.0 265:3.0 266:4.0 269:2.0 270:3.0 272:4.0 273:6.0 275:1.0 276:3.0 277:3.0 279:5.0 280:19.0 281:7.0 283:19.0 284:2.0 285:7.0 287:1.0 288:2.0 290:2.0 291:7.0 296:3.0 297:3.0 298:2.0 299:1.0 300:7.0 301:5.0 302:1.0 304:3.0 305:5.0 306:4.0 307:14.0 308:6.0 310:2.0 311:4.0 312:5.0 313:5.0 315:5.0 316:3.0 317:1.0 318:5.0 319:1.0 320:6.0 322:1.0 323:10.0 325:12.0 327:9.0 328:3.0 332:1.0 334:2.0 335:9.0 336:2.0 338:3.0 339:3.0 340:6.0 341:3.0 342:1.0 343:2.0 344:6.0 346:5.0 347:1.0 351:2.0 352:3.0 355:1.0 358:6.0 361:2.0 362:11.0 365:9.0 366:4.0 368:3.0 369:3.0 370:1.0 372:7.0 373:6.0 375:8.0 376:4.0 377:3.0 378:8.0 379:2.0 380:11.0 382:2.0 383:1.0 385:3.0 386:1.0 387:1.0 388:2.0 392:8.0 393:1.0 395:2.0 398:2.0 399:3.0 400:7.0 401:1.0 402:4.0 403:5.0 404:2.0 405:9.0 406:5.0 407:12.0 408:3.0 409:4.0 410:4.0 412:3.0 413:4.0 416:3.0 417:1.0 419:2.0 420:5.0 421:14.0 422:2.0 423:1.0 424:10.0 425:2.0 426:6.0 428:1.0 431:9.0 432:7.0 434:8.0 436:2.0 437:4.0 438:3.0 439:8.0 440:11.0 441:3.0 442:3.0 443:1.0 444:2.0 446:2.0 448:10.0 449:5.0 450:1.0 452:5.0 454:5.0 455:8.0 456:6.0 457:2.0 459:9.0 460:1.0 461:2.0 464:8.0 465:3.0 466:2.0 468:1.0 469:10.0 470:6.0 471:13.0 472:2.0 473:1.0 474:7.0 475:3.0 476:5.0 477:3.0 478:6.0 480:8.0 481:7.0 482:12.0 483:3.0 484:3.0 487:11.0 488:2.0 489:2.0 490:3.0 491:16.0 495:1.0 497:1.0 498:4.0 500:7.0
fucose	578299	160	C02095	439650	SHZGCJCMOBCMKK-FPRJBGLDSA-N	85:191.0 89:328.0 91:5.0 98:6.0 100:250.0 101:182.0 103:132.0 105:64.0 107:33.0 117:5349.0 118:423.0 119:197.0 127:28.0 129:429.0 130:344.0 131:248.0 133:363.0 134:138.0 143:112.0 147:658.0 148:60.0 159:12.0 160:926.0 161:309.0 162:4.0 171:31.0 174:36.0 189:39.0 191:27.0 204:79.0 205:9.0 206:19.0 217:28.0 219:124.0 223:10.0 231:37.0 233:151.0 235:13.0 277:238.0 278:54.0 293:13.0 299:12.0 321:80.0 332:5.0 342:6.0 356:8.0 365:2.0 459:5.0 468:1.0 475:10.0
fructose	639442	307	C02336	439709	RFSUNEUAIZKAJO-ARQDHWQXSA-N	85:1065.0 86:372.0 87:1570.0 88:1347.0 89:11886.0 90:1027.0 91:450.0 94:125.0 95:108.0 96:150.0 97:341.0 98:337.0 99:854.0 100:2150.0 101:3537.0 102:951.0 103:87115.0 104:8453.0 105:4107.0 106:219.0 110:160.0 111:332.0 112:91.0 113:824.0 114:1370.0 115:1277.0 116:899.0 117:11742.0 118:1067.0 119:1473.0 120:185.0 121:95.0 124:47.0 125:43.0 126:175.0 127:390.0 129:7908.0 130:1485.0 131:4620.0 132:643.0 133:13456.0 134:1710.0 135:838.0 136:63.0 137:46.0 138:36.0 139:93.0 140:151.0 141:118.0 142:668.0 143:1229.0 144:315.0 145:720.0 146:131.0 147:31566.0 148:5489.0 149:3353.0 150:427.0 151:161.0 152:101.0 153:38.0 154:144.0 155:93.0 156:316.0 157:991.0 158:386.0 159:304.0 160:97.0 161:176.0 162:65.0 163:975.0 164:200.0 165:158.0 166:46.0 167:27.0 168:108.0 169:86.0 170:294.0 171:86.0 172:1946.0 173:2066.0 174:149.0 175:765.0 176:95.0 177:455.0 178:99.0 179:46.0 180:136.0 181:27.0 182:79.0 183:67.0 184:145.0 185:151.0 186:280.0 187:155.0 188:268.0 189:4443.0 190:966.0 191:2168.0 192:369.0 193:183.0 194:35.0 196:50.0 198:88.0 199:60.0 200:53.0 201:988.0 202:686.0 203:527.0 204:2075.0 205:3054.0 206:556.0 207:649.0 208:121.0 209:91.0 210:50.0 213:66.0 214:325.0 215:196.0 216:592.0 217:32679.0 218:6467.0 219:2774.0 220:406.0 221:829.0 222:195.0 223:53.0 224:54.0 225:32.0 226:41.0 227:51.0 228:64.0 229:141.0 230:302.0 231:626.0 232:201.0 233:121.0 235:155.0 236:38.0 237:45.0 240:113.0 242:110.0 243:81.0 244:311.0 245:130.0 246:106.0 247:129.0 248:65.0 249:48.0 250:28.0 252:23.0 254:51.0 255:35.0 256:278.0 257:147.0 258:103.0 259:84.0 260:311.0 261:127.0 262:353.0 263:510.0 264:138.0 265:95.0 266:38.0 267:21.0 268:79.0 269:61.0 270:78.0 271:39.0 272:25.0 274:149.0 276:209.0 277:1848.0 278:638.0 279:300.0 280:98.0 281:22.0 283:22.0 288:125.0 289:70.0 290:47.0 291:449.0 292:105.0 293:43.0 294:44.0 296:21.0 299:13.0 300:42.0 302:94.0 303:109.0 304:86.0 305:195.0 306:216.0 307:8126.0 308:2307.0 309:1062.0 310:183.0 311:22.0 312:21.0 314:27.0 317:13.0 318:136.0 319:67.0 321:26.0 322:31.0 323:16.0 325:221.0 326:77.0 327:31.0 330:116.0 331:51.0 332:69.0 333:58.0 334:177.0 335:313.0 336:138.0 337:58.0 338:13.0 340:16.0 344:18.0 346:40.0 350:44.0 361:21.0 364:753.0 365:265.0 366:64.0 368:26.0 369:15.0 392:20.0 402:17.0 405:29.0 432:14.0 441:24.0 443:17.0 446:14.0 465:73.0 466:39.0 468:16.0 481:15.0 486:30.0
ferulic acid	732779	338	C01494	445858	KSEBMYQBYZTDHS-HWKANZROSA-N	85:35.0 86:52.0 87:36.0 88:252.0 89:926.0 90:120.0 91:235.0 92:43.0 93:27.0 94:29.0 95:40.0 97:6.0 98:21.0 99:29.0 101:30.0 102:222.0 103:196.0 104:38.0 105:67.0 106:8.0 107:131.0 109:38.0 110:53.0 111:14.0 112:24.0 114:2.0 115:318.0 116:103.0 117:412.0 118:150.0 119:161.0 120:2.0 121:50.0 122:3.0 123:12.0 125:13.0 126:30.0 127:39.0 128:15.0 129:111.0 130:123.0 131:114.0 132:24.0 133:221.0 134:130.0 135:188.0 136:22.0 137:52.0 138:16.0 139:213.0 140:21.0 141:16.0 142:4.0 143:7.0 144:3.0 145:368.0 146:87.0 147:263.0 148:120.0 149:121.0 150:26.0 151:20.0 154:178.0 156:4.0 158:16.0 159:52.0 160:288.0 161:215.0 162:6.0 163:109.0 164:32.0 165:43.0 166:11.0 168:1.0 169:6.0 170:1.0 171:3.0 173:37.0 174:31.0 175:429.0 176:75.0 177:68.0 178:31.0 179:340.0 180:59.0 181:2.0 182:9.0 184:7.0 185:1.0 186:3.0 187:15.0 188:34.0 189:102.0 190:274.0 191:459.0 192:229.0 193:108.0 194:2.0 195:12.0 196:13.0 199:5.0 200:2.0 201:5.0 202:27.0 203:230.0 204:96.0 205:94.0 206:20.0 207:62.0 208:13.0 209:126.0 210:16.0 211:2.0 212:1.0 215:8.0 216:5.0 217:60.0 218:268.0 219:506.0 220:104.0 221:80.0 222:42.0 223:27.0 224:3.0 226:8.0 227:2.0 228:14.0 231:6.0 232:20.0 233:104.0 234:25.0 235:15.0 236:30.0 238:12.0 239:2.0 241:4.0 242:2.0 243:9.0 244:1.0 247:20.0 248:23.0 249:1141.0 250:206.0 251:91.0 252:1.0 253:6.0 254:10.0 255:9.0 261:3.0 262:9.0 263:51.0 264:59.0 265:49.0 266:10.0 267:1.0 268:14.0 272:6.0 273:16.0 274:1.0 275:5.0 276:6.0 279:275.0 280:111.0 281:79.0 282:18.0 283:7.0 284:18.0 285:5.0 289:5.0 290:2.0 291:5.0 292:7.0 293:924.0 294:259.0 295:115.0 296:25.0 297:12.0 300:8.0 301:9.0 302:10.0 305:18.0 306:10.0 307:56.0 308:1042.0 309:369.0 310:109.0 311:34.0 312:18.0 313:4.0 314:10.0 316:2.0 318:9.0 319:3.0 322:31.0 323:1043.0 324:356.0 325:113.0 326:29.0 327:5.0 328:2.0 329:14.0 330:7.0 331:23.0 332:20.0 334:5.0 335:3.0 336:16.0 337:44.0 338:1248.0 339:374.0 340:144.0 341:46.0 342:2.0 343:5.0 345:5.0 346:1.0 347:9.0 349:7.0 354:4.0 356:1.0 357:1.0 358:13.0 359:4.0 360:3.0 362:5.0 363:1.0 366:8.0 367:12.0 369:4.0 370:12.0 371:1.0 372:4.0 373:5.0 375:6.0 377:4.0 378:3.0 379:6.0 381:2.0 387:6.0 390:1.0 392:7.0 394:1.0 397:2.0 398:3.0 399:7.0 406:2.0 412:13.0 414:2.0 415:1.0 416:2.0 417:5.0 418:6.0 421:2.0 422:3.0 423:6.0 424:5.0 428:12.0 431:10.0 432:1.0 434:3.0 437:4.0 438:3.0 439:2.0 440:6.0 441:3.0 442:1.0 444:1.0 447:1.0 448:2.0 449:13.0 450:11.0 451:13.0 452:3.0 455:5.0 458:9.0 459:1.0 460:7.0 461:1.0 464:2.0 466:4.0 468:9.0 469:16.0 470:4.0 471:5.0 472:4.0 474:10.0 475:1.0 477:2.0 479:1.0 480:1.0 481:2.0 485:9.0 486:6.0 487:10.0 488:2.0 489:3.0 490:6.0 491:3.0 497:5.0 499:9.0 500:4.0
ethanolamine	344719	174	C00189	700	HZAXFHJVJLSVMW-UHFFFAOYSA-N	85:264.0 86:22410.0 87:2464.0 88:1167.0 89:864.0 90:146.0 91:145.0 92:17.0 93:231.0 95:19.0 98:171.0 99:314.0 100:23665.0 101:2784.0 102:1878.0 103:1289.0 104:174.0 105:611.0 107:614.0 108:113.0 110:216.0 111:30.0 112:10.0 113:773.0 114:2996.0 115:1679.0 116:1285.0 117:1574.0 118:333.0 119:1092.0 120:245.0 121:402.0 122:18.0 123:33.0 124:42.0 128:44.0 129:170.0 130:2698.0 131:3342.0 132:927.0 133:8712.0 134:1031.0 135:1490.0 136:212.0 137:520.0 139:68.0 142:63.0 143:25.0 144:719.0 145:46.0 146:391.0 147:13692.0 148:2351.0 149:825.0 150:32.0 151:383.0 152:10.0 153:55.0 159:25.0 160:116.0 161:45.0 162:42.0 163:5.0 165:167.0 166:112.0 167:183.0 172:1023.0 173:230.0 174:51790.0 175:9135.0 176:4211.0 177:576.0 178:96.0 179:234.0 180:2.0 181:415.0 182:28.0 183:27.0 184:47.0 187:62.0 188:760.0 189:413.0 190:45.0 191:553.0 192:109.0 193:818.0 194:130.0 195:134.0 197:31.0 200:27.0 204:147.0 207:641.0 208:87.0 209:69.0 210:81.0 211:1018.0 212:156.0 213:89.0 224:32.0 225:399.0 226:4.0 227:113.0 228:56.0 237:6.0 241:8.0 246:1.0 253:12.0 257:76.0 258:6.0 262:777.0 263:267.0 264:70.0 265:10.0 266:7.0 269:12.0 274:12.0 283:450.0 284:35.0 285:47.0 286:231.0 287:26.0 295:35.0 297:21.0 298:57.0 299:6468.0 300:1712.0 301:927.0 302:41.0 303:23.0 313:10.0 314:904.0 315:237.0 316:95.0 317:2.0 319:15.0 328:14.0 358:21.0 408:4.0 424:5.0 430:6.0 439:11.0 447:18.0 450:45.0 453:16.0 495:1.0 498:5.0
erythrose	443306	205	C01796	439574	FMAORJIQYMIRHF-HERZVMAMSA-N	85:252.0 86:309.0 87:286.0 88:262.0 89:3396.0 90:347.0 98:95.0 99:207.0 100:1047.0 101:1152.0 102:512.0 103:2966.0 104:321.0 105:570.0 111:37.0 112:126.0 113:92.0 114:259.0 115:522.0 116:243.0 117:8801.0 118:811.0 119:677.0 120:43.0 121:19.0 125:24.0 126:85.0 127:101.0 128:90.0 129:712.0 130:1223.0 131:821.0 132:198.0 133:2835.0 134:401.0 135:233.0 140:40.0 141:30.0 142:111.0 143:111.0 144:41.0 145:75.0 146:37.0 147:12953.0 148:2079.0 149:1057.0 150:150.0 151:63.0 154:58.0 155:51.0 156:30.0 157:39.0 158:165.0 160:395.0 161:1979.0 162:253.0 163:560.0 164:55.0 169:17.0 170:38.0 172:75.0 173:90.0 174:34.0 175:128.0 177:231.0 178:37.0 179:24.0 182:25.0 183:24.0 184:38.0 185:26.0 186:132.0 188:50.0 189:213.0 190:44.0 192:28.0 193:35.0 195:19.0 200:94.0 201:105.0 202:64.0 203:124.0 204:154.0 205:5285.0 206:1027.0 207:402.0 208:61.0 215:24.0 216:165.0 217:158.0 218:79.0 219:24.0 221:59.0 223:21.0 228:52.0 229:28.0 230:19.0 231:94.0 232:55.0 233:175.0 234:112.0 244:42.0 245:21.0 260:113.0 261:26.0 262:156.0 263:41.0 287:19.0 288:16.0 291:42.0 298:20.0 303:19.0 304:12.0 307:21.0 319:34.0 327:22.0 329:18.0 335:18.0 350:32.0 357:23.0 400:19.0 470:17.0
erythritol	471922	217	C00503	222285	UNXHWFMMPAWVPI-ZXZARUISSA-N	86:57.0 87:443.0 89:682.0 90:92.0 99:480.0 100:41.0 101:1823.0 103:7046.0 104:676.0 105:300.0 106:59.0 109:27.0 111:45.0 113:474.0 115:473.0 116:1861.0 117:6123.0 118:476.0 119:295.0 127:453.0 129:1559.0 130:129.0 131:448.0 133:1902.0 134:216.0 144:53.0 147:9776.0 148:785.0 149:656.0 158:25.0 159:8.0 163:98.0 169:60.0 174:40.0 175:153.0 176:58.0 177:60.0 183:21.0 189:1255.0 190:194.0 191:893.0 196:28.0 201:50.0 203:23.0 204:946.0 205:2257.0 206:173.0 207:79.0 211:25.0 215:36.0 216:20.0 217:3970.0 218:660.0 219:26.0 221:210.0 222:60.0 223:40.0 225:43.0 233:20.0 236:23.0 240:21.0 241:23.0 246:27.0 249:14.0 250:11.0 251:21.0 260:23.0 261:25.0 278:10.0 280:8.0 293:87.0 294:30.0 296:10.0 305:36.0 307:98.0 322:9.0 343:16.0 428:13.0 463:30.0 475:13.0 488:21.0
docosahexaenoic acid	902819	91			MBMBGCFOFBJSGT-KUBAVDMBSA-N	89:153.0 91:4417.0 92:909.0 93:2453.0 94:871.0 95:942.0 96:135.0 97:156.0 98:30.0 99:74.0 103:158.0 104:148.0 105:1782.0 106:442.0 107:727.0 108:775.0 109:294.0 110:46.0 111:42.0 115:239.0 116:175.0 117:1938.0 118:276.0 119:1453.0 120:408.0 121:401.0 122:154.0 123:56.0 128:107.0 129:1147.0 130:243.0 131:1109.0 132:276.0 133:714.0 134:388.0 135:292.0 136:81.0 137:51.0 141:89.0 142:64.0 143:202.0 144:85.0 145:622.0 146:156.0 148:232.0 149:98.0 150:28.0 151:21.0 152:28.0 155:93.0 157:127.0 159:213.0 160:117.0 161:227.0 162:98.0 165:28.0 167:20.0 169:103.0 170:33.0 171:90.0 172:49.0 173:195.0 175:186.0 176:109.0 177:33.0 179:15.0 181:35.0 182:24.0 184:49.0 185:29.0 187:116.0 188:47.0 190:32.0 194:19.0 196:25.0 199:52.0 201:55.0 203:30.0 209:18.0 214:15.0 217:80.0 218:38.0 219:29.0 222:22.0 225:26.0 239:33.0 255:19.0 264:12.0 269:14.0 273:18.0 277:20.0 278:18.0 287:15.0 289:37.0 290:24.0 291:20.0 300:17.0 302:25.0 303:19.0 314:21.0 318:25.0 321:16.0 329:14.0 330:16.0 333:18.0 357:22.0 360:18.0 370:14.0 374:24.0 413:14.0 420:14.0 431:25.0 433:36.0 444:26.0 445:27.0 447:16.0 452:16.0 453:23.0 464:22.0 465:12.0 469:16.0 473:17.0
dihydrocholesterol	1082070	215	C12978	66066	QYIXCDOBOSTCEI-FBVYSKEZSA-N	85:915.0 86:94.0 87:34.0 89:485.0 91:4176.0 92:787.0 93:4869.0 94:1228.0 95:5414.0 96:299.0 97:914.0 98:121.0 99:603.0 100:190.0 101:817.0 103:357.0 104:284.0 105:3131.0 106:3045.0 107:4872.0 108:1660.0 109:2455.0 110:512.0 111:1052.0 112:39.0 113:254.0 115:321.0 116:86.0 117:909.0 118:257.0 119:2448.0 120:1216.0 121:2904.0 122:777.0 123:1040.0 124:179.0 125:446.0 128:124.0 129:1634.0 130:938.0 131:1705.0 132:154.0 133:1616.0 134:708.0 135:1659.0 136:493.0 137:319.0 138:409.0 139:126.0 141:95.0 142:1017.0 143:354.0 145:1900.0 146:599.0 147:3576.0 148:758.0 149:596.0 150:80.0 151:144.0 152:206.0 153:137.0 155:1281.0 156:236.0 157:222.0 159:1136.0 160:696.0 161:1256.0 162:346.0 163:185.0 165:289.0 166:92.0 167:70.0 168:10.0 169:216.0 171:145.0 173:651.0 174:150.0 175:574.0 176:116.0 177:293.0 179:440.0 180:87.0 181:299.0 182:87.0 183:170.0 184:110.0 186:20.0 187:318.0 188:82.0 189:301.0 190:92.0 191:229.0 192:75.0 193:1038.0 194:336.0 195:149.0 196:297.0 197:208.0 198:5.0 199:28.0 201:828.0 202:203.0 203:314.0 204:59.0 205:13.0 206:90.0 207:2300.0 208:483.0 209:296.0 210:143.0 211:421.0 212:13.0 213:58.0 214:39.0 215:3526.0 216:2044.0 217:991.0 218:148.0 219:96.0 221:302.0 222:32.0 223:118.0 224:82.0 225:9.0 226:85.0 227:1078.0 228:118.0 229:214.0 230:540.0 231:222.0 233:60.0 234:12.0 235:113.0 237:321.0 238:7.0 241:18.0 243:615.0 244:45.0 245:119.0 247:98.0 249:174.0 250:100.0 251:84.0 252:21.0 253:93.0 255:63.0 256:66.0 257:183.0 258:6.0 261:4.0 262:210.0 263:158.0 264:74.0 265:240.0 267:184.0 268:68.0 271:3.0 275:88.0 276:1.0 280:14.0 281:361.0 282:194.0 283:206.0 284:22.0 285:163.0 286:56.0 287:14.0 288:23.0 291:26.0 296:13.0 298:119.0 299:641.0 300:275.0 301:204.0 302:17.0 305:486.0 306:527.0 307:135.0 308:11.0 309:94.0 310:46.0 312:28.0 313:28.0 314:44.0 315:191.0 316:55.0 317:55.0 319:13.0 320:57.0 325:95.0 327:175.0 328:235.0 329:275.0 330:26.0 331:30.0 332:1.0 339:9.0 340:19.0 341:549.0 342:182.0 345:9.0 353:54.0 355:1023.0 356:80.0 357:18.0 359:34.0 361:2.0 367:32.0 369:191.0 370:353.0 371:185.0 373:118.0 374:2.0 375:8.0 384:7.0 385:13.0 387:45.0 389:32.0 399:19.0 400:5.0 401:31.0 402:182.0 403:273.0 404:137.0 405:11.0 410:4.0 413:37.0 415:168.0 416:116.0 417:64.0 429:17.0 430:85.0 434:21.0 443:18.0 444:42.0 445:521.0 446:298.0 447:17.0 448:16.0 453:22.0 456:4.0 459:18.0 460:402.0 461:375.0 462:16.0 463:29.0 468:12.0 475:134.0 476:78.0 477:61.0 478:9.0 488:8.0 489:69.0 490:124.0 491:67.0 492:33.0 493:3.0
diglycerol	591074	103		42953	GPLRAVKSCUXZTP-UHFFFAOYSA-N	85:905.0 86:267.0 87:916.0 88:733.0 89:1908.0 90:196.0 91:131.0 92:18.0 93:172.0 94:64.0 95:124.0 97:55.0 98:65.0 99:905.0 100:425.0 101:11757.0 102:1309.0 103:41609.0 104:3967.0 105:1938.0 106:282.0 107:68.0 108:95.0 109:75.0 110:106.0 111:279.0 112:76.0 113:288.0 114:248.0 115:2298.0 116:4465.0 117:13368.0 118:1598.0 119:1251.0 120:68.0 121:193.0 122:90.0 123:11.0 124:35.0 127:50.0 129:14510.0 130:4792.0 131:8043.0 132:1182.0 133:9297.0 134:1591.0 135:853.0 136:175.0 137:41.0 138:26.0 139:3.0 140:116.0 141:80.0 142:98.0 143:2223.0 144:355.0 145:5011.0 146:620.0 147:23463.0 148:3950.0 149:3098.0 150:441.0 151:290.0 152:11.0 153:85.0 154:5.0 155:114.0 156:121.0 157:300.0 158:196.0 159:519.0 160:85.0 161:157.0 162:120.0 163:1019.0 164:243.0 165:173.0 166:25.0 167:168.0 168:112.0 169:323.0 170:52.0 171:803.0 172:85.0 173:289.0 174:80.0 175:1165.0 176:207.0 177:562.0 178:75.0 179:131.0 181:155.0 182:33.0 183:135.0 184:567.0 185:332.0 186:62.0 187:136.0 188:191.0 189:1389.0 190:280.0 191:902.0 192:133.0 193:349.0 194:23.0 195:303.0 196:52.0 197:55.0 198:53.0 200:16.0 203:2033.0 204:2490.0 205:8677.0 206:1699.0 207:1495.0 208:269.0 209:113.0 210:59.0 211:1138.0 212:379.0 213:196.0 216:35.0 217:10867.0 218:4086.0 219:5079.0 220:1127.0 221:539.0 222:162.0 223:99.0 224:30.0 225:172.0 226:86.0 227:312.0 228:34.0 229:67.0 231:198.0 232:121.0 233:138.0 234:124.0 235:98.0 236:20.0 237:46.0 238:5.0 239:10.0 240:39.0 241:213.0 242:8.0 243:156.0 244:90.0 245:69.0 246:6.0 247:237.0 248:105.0 249:351.0 250:38.0 253:37.0 255:1.0 256:252.0 257:60.0 259:314.0 260:38.0 261:988.0 262:256.0 263:83.0 264:17.0 269:14.0 270:16.0 274:102.0 277:78.0 279:10.0 282:11.0 283:20.0 284:27.0 285:169.0 286:39.0 287:46.0 291:45.0 292:49.0 293:181.0 294:2.0 295:38.0 298:123.0 299:2763.0 300:701.0 301:342.0 302:94.0 303:23.0 306:75.0 307:53.0 310:20.0 313:21.0 314:88.0 315:561.0 316:141.0 317:70.0 319:123.0 320:99.0 327:39.0 328:156.0 329:13.0 330:48.0 336:5.0 341:135.0 342:37.0 343:47.0 347:11.0 349:48.0 350:29.0 351:31.0 353:20.0 356:21.0 357:1752.0 358:484.0 359:316.0 360:82.0 361:38.0 364:811.0 365:291.0 366:139.0 367:29.0 370:209.0 371:45.0 372:23.0 373:128.0 374:103.0 375:20.0 376:48.0 386:47.0 387:207.0 388:63.0 389:106.0 390:26.0 391:29.0 395:3.0 406:20.0 408:20.0 409:5.0 411:38.0 415:27.0 420:22.0 431:8.0 435:8.0 436:8.0 439:1.0 440:9.0 445:250.0 446:55.0 447:69.0 456:23.0 467:14.0 481:3.0
D-erythro-sphingosine	859500	204				100:421.0 114:218.0 116:303.0 128:133.0 129:310.0 130:24.0 147:380.0 155:21.0 188:166.0 202:115.0 204:5513.0 205:732.0 206:427.0 223:20.0 345:29.0
deoxycholic acid	1106875	255	C04483	222528	KXGVEGMKQFWNSR-LLQZFEROSA-N	85:547.0 86:120.0 87:216.0 88:121.0 89:518.0 91:4875.0 92:464.0 93:4870.0 94:631.0 95:3302.0 96:180.0 97:350.0 99:223.0 101:665.0 102:68.0 103:871.0 104:157.0 105:4838.0 106:564.0 107:3674.0 108:368.0 109:1502.0 110:117.0 111:115.0 113:193.0 114:61.0 115:649.0 116:930.0 117:5273.0 118:557.0 119:2667.0 120:495.0 121:1582.0 122:437.0 123:268.0 124:85.0 125:104.0 127:277.0 128:386.0 129:5214.0 130:668.0 131:2497.0 132:697.0 133:2536.0 134:600.0 135:976.0 136:42.0 137:78.0 139:34.0 141:177.0 142:262.0 143:1396.0 144:305.0 145:2919.0 146:563.0 147:4233.0 148:768.0 149:1557.0 150:132.0 151:171.0 152:100.0 153:118.0 154:54.0 155:421.0 156:336.0 157:834.0 158:202.0 159:1471.0 160:299.0 161:810.0 162:55.0 163:426.0 165:71.0 166:80.0 167:91.0 168:135.0 169:292.0 171:423.0 172:100.0 173:1302.0 174:256.0 175:403.0 176:305.0 177:209.0 178:74.0 179:62.0 181:41.0 182:71.0 183:218.0 185:390.0 186:59.0 187:324.0 189:187.0 190:49.0 191:111.0 193:106.0 195:74.0 197:75.0 199:504.0 200:111.0 201:316.0 203:329.0 204:55.0 205:61.0 211:176.0 212:336.0 213:491.0 214:293.0 215:229.0 216:112.0 217:46.0 219:38.0 223:47.0 226:59.0 227:118.0 228:141.0 229:143.0 236:28.0 237:56.0 240:55.0 241:89.0 242:50.0 246:26.0 253:115.0 254:470.0 255:8565.0 256:1602.0 257:210.0 258:38.0 265:28.0 266:1006.0 267:252.0 268:100.0 272:26.0 281:59.0 282:35.0 283:148.0 284:60.0 297:44.0 303:63.0 315:39.0 319:131.0 320:64.0 321:23.0 330:18.0 334:30.0 338:33.0 340:26.0 344:110.0 345:222.0 346:115.0 348:18.0 349:40.0 369:42.0 372:44.0 375:50.0 376:29.0 380:18.0 383:30.0 385:16.0 387:25.0 394:34.0 397:16.0 413:69.0 422:24.0 428:414.0 429:283.0 430:51.0
daidzein	1013259	398				88:418.0 89:2048.0 90:422.0 91:1774.0 93:588.0 94:218.0 95:506.0 98:126.0 99:106.0 100:61.0 101:497.0 102:129.0 105:469.0 107:338.0 108:179.0 109:180.0 111:379.0 112:23.0 113:149.0 114:101.0 115:2219.0 117:592.0 118:164.0 119:1360.0 120:245.0 121:680.0 123:14.0 124:76.0 125:177.0 128:41.0 132:354.0 133:410.0 134:45.0 135:845.0 137:337.0 139:376.0 141:219.0 145:844.0 146:246.0 147:3151.0 149:1208.0 150:369.0 151:577.0 152:1120.0 153:223.0 154:340.0 155:43.0 159:197.0 161:210.0 162:399.0 163:1192.0 164:311.0 166:183.0 167:135.0 168:80.0 169:674.0 170:496.0 171:220.0 174:187.0 175:2733.0 176:979.0 177:814.0 178:64.0 181:164.0 182:49.0 184:4389.0 185:435.0 186:76.0 187:19.0 189:128.0 190:1239.0 191:347.0 193:349.0 194:175.0 195:128.0 199:16.0 203:51.0 206:76.0 207:488.0 208:358.0 209:297.0 210:14.0 221:225.0 222:29.0 223:143.0 225:118.0 235:365.0 236:92.0 237:321.0 240:10.0 241:117.0 252:29.0 253:682.0 265:64.0 266:218.0 269:127.0 279:40.0 280:38.0 281:288.0 282:274.0 283:520.0 293:29.0 294:92.0 295:69.0 299:35.0 309:222.0 310:166.0 311:753.0 312:67.0 313:43.0 323:157.0 324:148.0 325:576.0 326:96.0 327:212.0 339:54.0 341:126.0 354:133.0 355:1920.0 356:915.0 357:137.0 358:119.0 367:52.0 368:20.0 369:149.0 381:98.0 382:629.0 383:10319.0 384:3799.0 385:1052.0 386:110.0 387:102.0 391:41.0 392:9.0 396:119.0 397:2264.0 398:11304.0 399:4087.0 400:1375.0 401:20.0
cytosin	486724	254	C00380	597	OPTASPLRGRRNAP-UHFFFAOYSA-N	85:305.0 86:945.0 88:631.0 89:66.0 91:93.0 92:12.0 93:60.0 94:50.0 95:688.0 96:493.0 97:996.0 98:12707.0 99:1818.0 100:5096.0 101:1193.0 102:433.0 103:101.0 104:99.0 105:431.0 106:204.0 107:67.0 108:20.0 109:92.0 110:178.0 111:229.0 112:504.0 113:1713.0 114:980.0 115:589.0 116:686.0 117:327.0 118:47.0 120:75.0 123:207.0 124:149.0 125:2555.0 126:219.0 127:121.0 128:47.0 129:459.0 130:1719.0 131:511.0 132:336.0 133:465.0 134:102.0 135:97.0 136:71.0 137:73.0 138:109.0 139:59.0 140:535.0 141:151.0 143:279.0 144:73.0 145:109.0 146:1329.0 147:3418.0 148:489.0 149:94.0 150:439.0 151:64.0 152:193.0 153:99.0 154:59.0 155:231.0 161:6.0 164:11.0 166:71.0 167:184.0 168:1124.0 169:155.0 170:6298.0 171:1452.0 172:635.0 173:122.0 178:2.0 181:40.0 182:790.0 183:354.0 184:187.0 186:38.0 187:37.0 189:35.0 190:76.0 192:1.0 194:11.0 197:439.0 198:127.0 199:69.0 201:1.0 204:5.0 205:9.0 206:2.0 207:1.0 208:207.0 210:10.0 211:33.0 212:33.0 213:61.0 215:67.0 219:2.0 220:8.0 221:5.0 223:57.0 224:390.0 225:98.0 228:12.0 230:550.0 238:2174.0 239:405.0 240:10337.0 241:2300.0 242:765.0 243:156.0 246:4.0 247:3.0 248:1.0 249:3.0 252:3.0 253:1.0 254:11187.0 255:5242.0 256:1410.0 257:386.0 258:231.0 268:2.0 273:21.0 275:28.0 288:2.0 291:1.0 293:2.0 307:6.0 326:27.0 349:21.0 412:13.0 424:21.0 482:19.0 485:24.0
cystine	804619	218	C01420	595	LEVWYRKDKASIDU-UHFFFAOYSA-N	85:108.0 86:247.0 87:139.0 88:76.0 89:69.0 91:149.0 92:44.0 93:30.0 95:38.0 98:79.0 99:84.0 100:3048.0 101:429.0 102:207.0 103:131.0 104:31.0 109:39.0 111:37.0 114:248.0 115:750.0 116:370.0 117:152.0 118:99.0 119:32.0 120:118.0 121:41.0 122:20.0 128:86.0 129:101.0 130:257.0 131:402.0 132:617.0 133:343.0 134:123.0 135:57.0 143:27.0 144:115.0 145:43.0 146:3584.0 147:1813.0 148:1380.0 149:261.0 156:21.0 157:29.0 158:55.0 160:66.0 167:29.0 172:110.0 173:20.0 174:87.0 178:272.0 179:44.0 188:147.0 194:27.0 195:18.0 201:20.0 202:50.0 203:99.0 205:31.0 207:52.0 216:208.0 218:3003.0 219:625.0 220:327.0 221:84.0 230:22.0 232:341.0 241:16.0 243:13.0 246:15.0 250:69.0 260:32.0 264:234.0 265:140.0 266:534.0 267:67.0 268:64.0 274:12.0 277:25.0 281:20.0 288:47.0 289:53.0 290:16.0 296:42.0 297:151.0 299:39.0 300:23.0 302:24.0 303:23.0 308:13.0 317:31.0 322:33.0 332:16.0 338:18.0 339:32.0 347:17.0 367:20.0 382:14.0 411:142.0 487:14.0
cysteine	500158	220	C00097	5862	XUJNEKJLAYXESH-REOHCLBHSA-N	86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0
creatinine	502599	115	C00791	588	DDRJAANPRJIHGJ-UHFFFAOYSA-N	85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0
conduritol-beta-epoxide	675635	318		9989541	ZHMWOVGZCINIHW-SPHYCDKFSA-N	85:36.0 86:264.0 87:119.0 89:71.0 90:3.0 96:4.0 97:45.0 100:25.0 101:25.0 102:89.0 103:1499.0 104:98.0 106:19.0 108:25.0 110:52.0 111:13.0 113:96.0 114:7.0 115:120.0 116:89.0 117:65.0 120:22.0 121:16.0 122:20.0 125:21.0 126:64.0 127:5.0 128:52.0 129:2124.0 130:118.0 131:398.0 132:68.0 133:1415.0 139:13.0 140:24.0 141:13.0 142:4.0 143:397.0 144:106.0 146:101.0 147:5675.0 148:698.0 149:369.0 150:2.0 153:7.0 154:265.0 159:257.0 160:21.0 161:150.0 162:2.0 164:1.0 167:6.0 169:31.0 171:69.0 172:1.0 174:7.0 176:19.0 177:98.0 178:19.0 179:437.0 180:61.0 182:17.0 184:26.0 185:24.0 187:24.0 189:113.0 190:146.0 191:2677.0 192:388.0 193:165.0 197:141.0 198:1.0 199:61.0 200:33.0 202:8.0 204:806.0 205:402.0 206:111.0 208:1.0 211:9.0 213:15.0 215:50.0 217:4038.0 218:487.0 219:244.0 220:186.0 221:455.0 222:43.0 223:2.0 227:30.0 228:8.0 229:11.0 230:77.0 233:165.0 234:14.0 237:7.0 239:75.0 240:3.0 241:257.0 242:41.0 243:116.0 244:58.0 247:15.0 253:22.0 255:23.0 256:8.0 257:681.0 258:125.0 260:77.0 261:37.0 265:1048.0 266:188.0 267:197.0 268:72.0 270:11.0 271:17.0 272:24.0 274:15.0 277:1.0 278:4.0 279:26.0 282:19.0 283:9.0 286:27.0 288:14.0 289:59.0 291:247.0 292:34.0 293:78.0 295:12.0 298:26.0 300:18.0 301:16.0 304:10.0 305:2404.0 306:625.0 307:293.0 308:31.0 309:5.0 314:34.0 315:109.0 316:16.0 317:40.0 318:2741.0 319:988.0 320:374.0 321:61.0 322:23.0 325:33.0 326:28.0 331:512.0 332:127.0 333:7.0 335:28.0 336:3.0 341:13.0 342:7.0 344:8.0 349:4.0 354:11.0 357:13.0 361:27.0 367:139.0 368:148.0 369:104.0 370:3.0 371:6.0 384:1.0 386:6.0 390:6.0 393:38.0 394:13.0 395:12.0 396:1.0 403:5.0 407:3.0 413:5.0 419:109.0 424:33.0 432:119.0 433:160.0 434:80.0 435:23.0 443:18.0 452:4.0 455:13.0 460:2.0 467:7.0 472:1.0 479:9.0 485:3.0 491:1.0 492:5.0 497:17.0
citrulline	621404	157	C00327	9750	RHGKLRLOHDJJDR-BYPYZUCNSA-N	85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0
citric acid	617342	273	C00158	311	KRKNYBCHXYNGOX-UHFFFAOYSA-N	85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0
cis-sinapinic acid	718113	338	C00482	1549091	PCMORTLOPMLEFB-ARJAWSKDSA-N	85:146.0 86:4.0 87:65.0 88:144.0 89:1153.0 90:62.0 91:398.0 92:235.0 93:159.0 95:40.0 96:25.0 97:2.0 99:172.0 102:97.0 104:117.0 105:45.0 107:189.0 108:3.0 109:3.0 112:1.0 113:7.0 115:347.0 116:143.0 117:472.0 118:205.0 119:488.0 120:115.0 121:81.0 125:10.0 126:22.0 130:261.0 132:199.0 133:166.0 134:132.0 135:597.0 136:81.0 137:48.0 140:31.0 143:50.0 145:234.0 146:30.0 147:288.0 149:299.0 150:11.0 151:5.0 154:26.0 156:17.0 159:16.0 160:209.0 161:420.0 162:303.0 163:205.0 165:5.0 169:270.0 170:18.0 173:97.0 174:27.0 175:553.0 176:323.0 177:779.0 178:194.0 179:134.0 185:1.0 188:26.0 189:57.0 190:334.0 191:431.0 192:64.0 193:49.0 194:4.0 195:10.0 196:2.0 203:156.0 205:278.0 206:309.0 209:438.0 210:68.0 218:501.0 219:490.0 220:549.0 221:49.0 222:208.0 224:9.0 225:6.0 226:3.0 232:10.0 233:183.0 234:279.0 235:155.0 236:22.0 237:7.0 239:4.0 247:84.0 248:226.0 249:1109.0 250:218.0 251:81.0 252:11.0 253:18.0 254:1.0 257:26.0 260:3.0 263:187.0 264:101.0 266:28.0 267:44.0 268:27.0 269:8.0 270:5.0 279:1156.0 280:308.0 281:40.0 283:10.0 284:34.0 285:14.0 293:53.0 295:16.0 296:35.0 298:9.0 299:3.0 309:178.0 311:9.0 313:6.0 314:2.0 315:4.0 318:1.0 323:1536.0 324:609.0 325:246.0 326:30.0 327:72.0 329:20.0 330:2.0 333:1.0 337:41.0 338:3968.0 339:1272.0 340:396.0 341:47.0 342:24.0 343:18.0 345:3.0 353:1619.0 354:577.0 355:59.0 368:2310.0 369:692.0 370:237.0 371:4.0 383:19.0 385:24.0 387:9.0 392:2.0 394:4.0 395:1.0 397:2.0 400:20.0 401:36.0 402:18.0 403:20.0 404:6.0 406:1.0 407:1.0 413:4.0 414:10.0 415:5.0 417:20.0 418:6.0 422:1.0 423:1.0 428:8.0 429:51.0 430:27.0 431:26.0 432:4.0 441:3.0 443:1.0 457:6.0 459:17.0 460:17.0 461:33.0 462:28.0 463:22.0 464:3.0 474:6.0 477:3.0 488:1.0 489:19.0 491:7.0
cis-gondoic acid	847372	367	C16526	5282768		85:2318.0 89:1537.0 91:1953.0 92:494.0 93:1867.0 94:1814.0 95:6984.0 96:10449.0 97:6552.0 98:6703.0 99:1435.0 105:1710.0 106:308.0 107:1454.0 108:883.0 109:3479.0 110:3575.0 111:2492.0 112:1073.0 113:314.0 117:29549.0 118:2998.0 119:2252.0 120:341.0 121:1361.0 122:447.0 123:2047.0 124:1355.0 125:876.0 126:132.0 127:401.0 129:20607.0 130:2301.0 131:4009.0 132:4647.0 133:2381.0 134:1003.0 135:968.0 136:299.0 137:1325.0 138:918.0 139:275.0 141:83.0 143:1184.0 145:8092.0 146:1106.0 148:607.0 149:268.0 150:186.0 151:630.0 152:1111.0 153:196.0 155:781.0 157:471.0 158:255.0 159:361.0 161:88.0 162:77.0 163:127.0 165:288.0 166:392.0 169:344.0 170:193.0 171:700.0 172:252.0 173:202.0 175:109.0 177:59.0 183:357.0 185:1515.0 187:288.0 188:93.0 190:49.0 192:254.0 194:247.0 199:1939.0 200:227.0 201:471.0 203:89.0 207:177.0 208:726.0 209:163.0 211:222.0 213:241.0 216:107.0 219:53.0 222:154.0 227:241.0 229:175.0 230:11.0 231:110.0 233:292.0 234:282.0 235:145.0 237:122.0 241:230.0 242:85.0 243:100.0 248:117.0 249:195.0 250:482.0 251:186.0 255:122.0 267:58.0 269:125.0 270:102.0 274:86.0 279:110.0 293:418.0 339:103.0 366:171.0 367:1977.0 368:900.0 369:232.0 370:85.0 382:176.0 385:84.0 387:97.0 433:80.0 437:63.0 448:77.0 464:249.0 465:77.0 467:59.0 476:38.0 491:74.0
cholic acid	1109517	253	C05463	221493	BHQCQFFYRZLCQQ-OELDTZBJSA-N	86:112.0 87:393.0 91:1529.0 92:106.0 93:2143.0 94:725.0 95:890.0 98:123.0 99:478.0 101:1421.0 102:297.0 103:1585.0 105:1612.0 106:525.0 107:961.0 111:562.0 113:342.0 114:82.0 115:934.0 116:1665.0 117:5088.0 118:316.0 119:870.0 122:172.0 123:602.0 126:54.0 127:179.0 128:336.0 130:423.0 131:2675.0 133:1074.0 135:840.0 138:179.0 141:543.0 142:940.0 143:3459.0 144:581.0 145:1308.0 146:755.0 147:4753.0 148:388.0 149:1203.0 150:217.0 151:405.0 152:104.0 153:373.0 155:1068.0 156:465.0 157:2050.0 158:580.0 159:196.0 163:597.0 165:101.0 166:211.0 167:451.0 168:483.0 170:325.0 171:1277.0 172:359.0 173:1175.0 174:357.0 175:320.0 176:56.0 179:329.0 180:104.0 181:608.0 182:139.0 183:1068.0 184:353.0 185:128.0 186:40.0 187:482.0 188:188.0 191:61.0 193:517.0 194:167.0 196:240.0 197:362.0 198:239.0 199:873.0 200:395.0 201:610.0 203:353.0 204:191.0 205:235.0 206:189.0 207:567.0 208:193.0 209:546.0 210:205.0 211:1214.0 212:493.0 214:255.0 216:134.0 217:222.0 218:148.0 219:211.0 220:88.0 221:259.0 222:77.0 223:253.0 224:125.0 225:308.0 226:713.0 227:971.0 228:325.0 229:288.0 230:38.0 233:81.0 236:144.0 237:374.0 238:176.0 239:162.0 241:119.0 243:547.0 244:29.0 245:146.0 246:74.0 247:148.0 248:80.0 249:133.0 250:102.0 251:194.0 252:227.0 253:7859.0 254:1628.0 255:420.0 260:60.0 261:54.0 262:52.0 263:76.0 264:70.0 265:124.0 266:77.0 268:61.0 274:59.0 275:142.0 278:48.0 279:91.0 281:804.0 282:20.0 284:49.0 285:59.0 289:43.0 290:57.0 291:76.0 292:54.0 294:95.0 295:248.0 296:92.0 299:68.0 300:55.0 301:181.0 304:79.0 305:94.0 307:76.0 308:41.0 309:17.0 312:34.0 315:81.0 316:151.0 317:190.0 319:195.0 321:157.0 322:64.0 323:48.0 325:48.0 329:44.0 330:46.0 333:21.0 337:158.0 338:108.0 339:88.0 341:103.0 343:2393.0 344:639.0 345:276.0 346:98.0 349:57.0 359:47.0 360:54.0 361:97.0 366:37.0 368:46.0 369:20.0 370:53.0 371:98.0 372:175.0 373:93.0 382:44.0 383:68.0 384:56.0 386:54.0 388:32.0 389:24.0 390:35.0 391:42.0 396:56.0 397:60.0 398:30.0 404:58.0 405:42.0 406:40.0 407:87.0 408:83.0 409:94.0 411:153.0 412:75.0 413:89.0 415:47.0 416:64.0 417:59.0 418:34.0 420:59.0 421:41.0 422:37.0 423:50.0 424:43.0 426:994.0 427:662.0 428:299.0 429:104.0 430:68.0 431:31.0 432:68.0 433:106.0 435:32.0 438:69.0 439:39.0 441:37.0 442:51.0 444:34.0 445:37.0 446:54.0 447:47.0 448:39.0 452:46.0 455:45.0 457:57.0 458:103.0 459:100.0 461:7.0 463:26.0 465:38.0 466:34.0 467:40.0 469:85.0 470:32.0 473:28.0 474:71.0 478:49.0 483:50.0 488:54.0 491:38.0 492:42.0 495:50.0 498:51.0
cholesterol	1078536	129	C00187	5997	HVYWMOMLDIMFJA-DPAQBDIFSA-N	85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0
chenodeoxycholic acid	1114867	255	C02528	10133	RUDATBOHQWOJDD-BSWAIDMHSA-N	85:6651.0 86:1341.0 88:1179.0 89:5004.0 90:918.0 91:38728.0 92:6733.0 93:52484.0 94:12378.0 95:48804.0 96:3708.0 97:4202.0 98:989.0 99:2877.0 100:205.0 101:10363.0 102:1883.0 103:9068.0 104:1731.0 105:48295.0 106:10513.0 107:45502.0 108:8796.0 109:20093.0 110:3001.0 111:4102.0 112:972.0 113:4189.0 114:610.0 115:9575.0 116:13187.0 117:81513.0 118:12627.0 119:35456.0 120:7967.0 121:29263.0 122:7133.0 123:9535.0 124:1471.0 125:3412.0 126:2222.0 127:3546.0 128:6537.0 129:75390.0 130:11994.0 131:39306.0 132:17279.0 133:40776.0 134:9879.0 135:27639.0 136:4275.0 137:3261.0 138:1104.0 139:1664.0 140:908.0 141:7431.0 142:5647.0 143:19134.0 144:5992.0 145:37180.0 146:9638.0 147:58964.0 148:12686.0 149:29878.0 150:4109.0 151:4643.0 152:1811.0 153:3097.0 154:2534.0 155:11793.0 156:4358.0 157:21379.0 158:6490.0 159:34362.0 160:11262.0 161:26196.0 162:5226.0 163:11085.0 164:1912.0 165:2953.0 166:1539.0 167:3126.0 168:4767.0 169:10547.0 170:2964.0 171:10643.0 172:4785.0 173:23009.0 174:7037.0 175:14070.0 176:2625.0 177:8159.0 178:2191.0 179:2353.0 180:1380.0 181:4539.0 182:3109.0 183:5786.0 184:2158.0 185:10370.0 186:3711.0 187:9382.0 188:2126.0 189:6382.0 190:1225.0 191:5942.0 192:906.0 194:855.0 195:4388.0 196:2877.0 197:9596.0 198:2372.0 199:13627.0 200:6000.0 201:12506.0 202:3407.0 203:5943.0 204:11216.0 205:2837.0 206:1522.0 207:1270.0 208:501.0 209:3085.0 210:1320.0 211:3968.0 212:3573.0 213:27291.0 214:9160.0 215:10484.0 216:4218.0 217:7456.0 218:1469.0 219:1066.0 220:478.0 221:1961.0 222:413.0 223:1537.0 224:1124.0 225:2218.0 226:982.0 227:4412.0 228:6871.0 229:6288.0 230:2208.0 231:1542.0 232:450.0 233:1868.0 234:683.0 235:1412.0 236:1101.0 237:1085.0 238:630.0 239:2217.0 240:763.0 241:2970.0 242:2010.0 243:5471.0 244:2677.0 245:1662.0 246:484.0 247:1122.0 248:480.0 249:2349.0 250:960.0 251:1627.0 252:547.0 253:3030.0 254:13842.0 255:75471.0 256:20912.0 257:4290.0 258:717.0 259:295.0 260:203.0 261:642.0 262:251.0 263:1200.0 264:667.0 265:1562.0 266:3259.0 267:1012.0 268:682.0 269:717.0 270:254.0 271:609.0 272:316.0 273:752.0 274:388.0 275:441.0 276:99.0 277:248.0 278:270.0 279:1844.0 280:1031.0 281:1031.0 282:602.0 283:2224.0 284:1409.0 285:710.0 286:219.0 287:448.0 288:88.0 289:651.0 290:532.0 291:1632.0 292:788.0 293:909.0 294:211.0 295:863.0 296:1000.0 297:7658.0 298:3194.0 299:1125.0 300:546.0 301:231.0 302:272.0 303:1925.0 304:967.0 305:1784.0 306:1014.0 307:1762.0 308:911.0 309:576.0 310:686.0 311:497.0 312:400.0 313:89.0 315:61.0 316:105.0 317:516.0 318:1291.0 319:1400.0 320:1324.0 321:3204.0 322:1845.0 323:2685.0 324:1326.0 325:1210.0 326:597.0 327:341.0 328:397.0 329:154.0 330:162.0 331:503.0 332:391.0 333:777.0 334:792.0 335:583.0 336:357.0 337:186.0 338:691.0 339:1606.0 340:1017.0 341:393.0 344:693.0 345:8925.0 346:5403.0 347:1959.0 348:707.0 349:365.0 350:316.0 351:117.0 352:142.0 353:111.0 354:92.0 356:228.0 357:229.0 358:220.0 359:465.0 360:393.0 361:308.0 362:158.0 363:417.0 364:274.0 365:70.0 366:94.0 367:154.0 368:41.0 369:147.0 370:159.0 371:662.0 372:834.0 373:3318.0 374:3264.0 375:1569.0 376:560.0 377:229.0 378:139.0 379:201.0 380:351.0 381:1122.0 382:866.0 383:397.0 384:48.0 385:163.0 386:628.0 387:2036.0 388:1349.0 389:958.0 390:586.0 391:304.0 392:16.0 393:159.0 394:221.0 395:287.0 396:123.0 397:183.0 398:238.0 399:402.0 400:516.0 401:503.0 402:516.0 403:367.0 404:9.0 405:92.0 406:125.0 407:159.0 408:79.0 409:74.0 410:47.0 411:238.0 412:725.0 413:5723.0 414:4975.0 415:1802.0 416:872.0 417:315.0 419:163.0 420:74.0 421:146.0 422:330.0 423:495.0 424:231.0 425:190.0 427:1601.0 428:10391.0 429:10160.0 430:4027.0 431:1270.0 432:338.0 433:292.0 434:654.0 435:609.0 436:289.0 437:201.0 438:107.0 439:77.0 440:50.0 442:50.0 443:42.0 445:102.0 446:97.0 449:261.0 450:309.0 451:127.0 452:114.0 453:92.0 454:65.0 455:68.0 456:79.0 457:14.0 458:33.0 459:65.0 460:174.0 461:389.0 462:543.0 463:1664.0 464:1416.0 465:512.0 466:156.0 467:142.0 468:76.0 474:104.0 475:245.0 476:239.0 477:176.0 478:177.0 479:105.0 480:100.0 482:45.0 483:58.0 485:39.0 486:24.0 487:122.0 488:123.0 489:151.0 490:261.0 491:186.0 492:95.0 494:80.0 495:61.0 496:51.0 499:43.0
cerotinic acid	1033286	145		10469	XMHIUKTWLZUKEX-UHFFFAOYSA-N	85:1295.0 86:158.0 88:1.0 89:242.0 91:67.0 93:95.0 95:1309.0 96:191.0 97:1943.0 98:1236.0 99:444.0 101:240.0 102:74.0 104:114.0 105:273.0 106:1.0 108:119.0 109:514.0 111:676.0 112:371.0 113:1.0 114:1.0 115:99.0 116:520.0 117:19706.0 118:1850.0 119:625.0 120:16.0 121:455.0 122:38.0 123:291.0 124:92.0 125:288.0 129:8151.0 130:948.0 131:2365.0 132:8532.0 133:1938.0 134:337.0 135:577.0 136:86.0 137:241.0 140:82.0 142:67.0 143:1023.0 144:297.0 145:7017.0 146:912.0 148:5.0 149:2.0 150:8.0 151:1.0 153:31.0 154:24.0 155:57.0 156:72.0 157:76.0 159:576.0 160:16.0 161:258.0 162:139.0 163:183.0 164:68.0 165:159.0 167:34.0 169:14.0 171:274.0 172:35.0 173:50.0 174:93.0 175:96.0 177:40.0 179:270.0 180:55.0 181:18.0 182:69.0 183:110.0 184:38.0 185:671.0 186:59.0 187:484.0 188:181.0 189:144.0 190:183.0 192:217.0 193:1193.0 194:444.0 195:330.0 196:168.0 197:169.0 199:48.0 201:1388.0 202:244.0 203:89.0 204:61.0 205:229.0 206:199.0 207:998.0 208:332.0 209:640.0 210:187.0 211:26.0 212:19.0 213:158.0 215:228.0 216:22.0 217:36.0 218:171.0 219:28.0 221:128.0 222:253.0 224:74.0 225:9.0 226:58.0 227:200.0 228:7.0 229:141.0 230:128.0 231:93.0 232:14.0 233:51.0 234:36.0 235:122.0 236:20.0 237:179.0 239:157.0 241:256.0 242:48.0 243:160.0 246:58.0 247:8.0 249:59.0 250:69.0 251:155.0 252:91.0 253:241.0 254:151.0 255:255.0 256:10.0 257:179.0 258:29.0 260:14.0 261:12.0 263:88.0 265:60.0 266:27.0 267:218.0 268:46.0 269:150.0 270:81.0 271:18.0 272:29.0 273:22.0 274:36.0 275:41.0 276:13.0 277:5.0 279:94.0 280:278.0 281:960.0 282:589.0 283:488.0 284:136.0 285:56.0 286:17.0 290:16.0 291:70.0 292:39.0 293:73.0 294:72.0 295:321.0 296:128.0 297:504.0 298:115.0 299:119.0 300:39.0 303:15.0 304:5.0 305:114.0 307:20.0 308:37.0 309:71.0 310:109.0 311:155.0 312:111.0 313:176.0 314:49.0 315:53.0 316:11.0 317:11.0 319:12.0 320:35.0 321:14.0 323:44.0 324:45.0 325:251.0 326:211.0 327:617.0 328:323.0 329:232.0 330:33.0 331:11.0 334:30.0 336:2.0 337:19.0 338:8.0 339:57.0 340:88.0 341:366.0 342:220.0 343:347.0 344:83.0 345:33.0 346:21.0 347:71.0 348:30.0 352:8.0 354:17.0 355:287.0 356:205.0 358:58.0 359:25.0 360:6.0 363:3.0 364:1.0 365:26.0 367:55.0 368:34.0 369:113.0 370:43.0 372:7.0 373:14.0 374:3.0 375:60.0 377:24.0 378:1.0 383:124.0 384:26.0 385:141.0 386:33.0 387:173.0 388:74.0 389:74.0 392:20.0 394:9.0 396:39.0 397:32.0 398:18.0 399:140.0 400:100.0 401:136.0 402:130.0 403:118.0 404:14.0 405:26.0 408:43.0 409:69.0 410:40.0 411:37.0 412:35.0 413:28.0 414:22.0 415:38.0 416:276.0 417:166.0 418:30.0 420:36.0 424:19.0 425:79.0 426:128.0 427:56.0 428:11.0 429:121.0 430:56.0 432:3.0 433:8.0 434:46.0 435:56.0 436:31.0 440:19.0 442:21.0 443:10.0 444:24.0 445:5.0 447:72.0 449:22.0 450:5.0 451:24.0 452:97.0 453:1044.0 454:717.0 455:209.0 456:63.0 459:28.0 460:67.0 461:91.0 462:74.0 463:75.0 465:19.0 468:310.0 469:256.0 470:147.0 471:32.0 472:14.0 473:12.0 474:53.0 475:185.0 476:155.0 477:135.0 478:85.0 480:1.0 481:15.0 482:15.0 486:31.0 489:299.0 490:128.0 491:114.0 492:9.0 493:24.0 499:6.0
cellobiose	932179	204	C01971	6255	GUBGYTABKSRVRQ-QUYVBRFLSA-N	85:169.0 86:40.0 87:224.0 89:1164.0 93:16.0 95:81.0 96:78.0 97:144.0 99:39.0 100:142.0 101:420.0 102:239.0 103:2566.0 104:303.0 105:530.0 107:39.0 108:20.0 113:215.0 114:2.0 115:122.0 116:171.0 117:1882.0 119:55.0 123:25.0 125:56.0 127:215.0 129:1861.0 130:230.0 131:535.0 132:80.0 133:993.0 141:125.0 142:21.0 143:419.0 144:69.0 145:87.0 146:72.0 147:5903.0 148:921.0 149:340.0 155:337.0 156:102.0 157:308.0 159:101.0 160:711.0 161:166.0 162:103.0 163:212.0 165:54.0 166:53.0 167:40.0 169:754.0 170:151.0 171:22.0 173:147.0 177:72.0 183:91.0 187:25.0 189:441.0 191:683.0 192:99.0 193:4.0 200:19.0 203:74.0 204:3798.0 205:1516.0 206:247.0 210:83.0 216:40.0 217:2047.0 218:429.0 219:68.0 220:36.0 221:143.0 229:139.0 231:159.0 232:71.0 233:137.0 241:13.0 243:224.0 244:122.0 245:51.0 246:46.0 247:56.0 254:10.0 255:39.0 256:9.0 257:90.0 259:66.0 262:59.0 269:77.0 270:77.0 271:387.0 272:77.0 273:91.0 274:50.0 275:63.0 277:34.0 279:57.0 281:52.0 288:46.0 289:35.0 290:16.0 292:15.0 295:34.0 300:12.0 302:37.0 305:93.0 310:38.0 311:60.0 313:60.0 314:50.0 315:29.0 317:80.0 318:44.0 319:476.0 320:181.0 321:114.0 322:73.0 324:43.0 325:52.0 329:71.0 331:146.0 332:98.0 347:20.0 348:32.0 349:66.0 356:7.0 358:70.0 359:78.0 360:71.0 361:1011.0 362:372.0 363:206.0 364:13.0 365:27.0 367:19.0 371:44.0 377:25.0 378:47.0 379:25.0 381:47.0 382:17.0 384:34.0 386:46.0 389:48.0 390:63.0 393:34.0 414:50.0 419:37.0 426:14.0 451:13.0 470:21.0 499:35.0
caprylic acid	343457	201	C06423	379	WWZKQHOCKIZLMA-UHFFFAOYSA-N	85:59.0 86:798.0 87:223.0 88:510.0 89:1377.0 90:189.0 95:33.0 97:16.0 98:32.0 99:40.0 100:399.0 101:2158.0 102:361.0 103:5236.0 104:718.0 105:608.0 106:42.0 109:166.0 110:56.0 113:210.0 114:71.0 115:93.0 116:330.0 117:11722.0 118:1237.0 119:890.0 120:77.0 126:65.0 129:2848.0 130:455.0 131:1940.0 132:1583.0 133:4028.0 134:684.0 135:115.0 140:1.0 142:10.0 143:100.0 145:423.0 146:62.0 147:4390.0 148:1733.0 149:996.0 150:204.0 155:2.0 156:2.0 157:95.0 159:256.0 161:22.0 163:118.0 164:33.0 168:151.0 173:69.0 174:1128.0 175:777.0 176:295.0 177:209.0 187:36.0 188:13.0 192:30.0 199:2.0 200:2.0 201:2573.0 202:416.0 203:338.0 204:445.0 205:2222.0 206:569.0 208:12.0 217:91.0 219:177.0 220:137.0 221:172.0 224:2.0 229:5.0 232:10.0 233:3.0 234:21.0 238:6.0 239:7.0 240:1.0 241:2.0 252:2.0 253:2.0 254:10.0 256:5.0 257:3.0 258:1.0 260:3.0 261:1.0 262:6.0 264:8.0 266:19.0 270:2.0 271:3.0 272:1.0 273:1.0 274:4.0 279:49.0 280:17.0 282:1.0 287:29.0 289:14.0 290:8.0 292:1.0 293:101.0 294:11.0 295:32.0 304:4.0 307:3.0 308:4.0 309:4.0 310:26.0 311:1.0 313:2.0 318:2.0 324:3.0 325:17.0 326:89.0 327:10.0 329:25.0 330:11.0 339:6.0 340:7.0 341:27.0 342:16.0 343:39.0 344:16.0 345:8.0 346:23.0 356:25.0 357:14.0 358:30.0 359:44.0 360:52.0 361:7.0 363:27.0 364:34.0 376:21.0 377:11.0 378:17.0 379:17.0 380:10.0 388:2.0 390:6.0 391:27.0 392:11.0 394:25.0 396:2.0 407:9.0 408:21.0 409:13.0 410:8.0 413:9.0 419:6.0 421:15.0 422:19.0 425:32.0 426:42.0 428:14.0 432:10.0 433:5.0 437:1.0 441:11.0 443:7.0 446:39.0 455:7.0 459:8.0 462:17.0 472:11.0 473:9.0 477:11.0 478:39.0 479:15.0 481:5.0 483:4.0 486:6.0 494:13.0 498:6.0
capric acid	452386	229	C01571	2969	GHVNFZFCNZKVNT-UHFFFAOYSA-N	86:58.0 95:73.0 100:128.0 115:203.0 116:59.0 117:1692.0 118:22.0 129:683.0 130:12.0 131:212.0 132:438.0 143:65.0 145:173.0 154:11.0 168:16.0 183:18.0 185:23.0 201:16.0 229:495.0 230:98.0 243:21.0 244:16.0 338:5.0 388:4.0 421:13.0 452:4.0 478:6.0 497:4.0
butyrolactam NIST	277199	142		12025	HNJBEVLQSNELDL-UHFFFAOYSA-N	85:20.0 86:58.0 88:236.0 89:101.0 99:89.0 100:965.0 101:112.0 102:36.0 107:15.0 108:64.0 110:113.0 112:60.0 113:20.0 114:80.0 115:83.0 116:36.0 134:97.0 140:21.0 142:4184.0 143:458.0 144:89.0 155:31.0 156:217.0 157:779.0 158:23.0 173:153.0 184:27.0 185:7.0 199:33.0 213:132.0 302:10.0 306:2.0 314:3.0
butane-2,3-diol NIST	205778	117	C03046	262	OWBTYPJTUOEWEK-UHFFFAOYSA-N	86:129.0 87:1127.0 88:621.0 94:64.0 101:985.0 102:817.0 103:711.0 104:132.0 105:215.0 106:25.0 110:70.0 113:133.0 115:634.0 116:608.0 117:34024.0 118:3483.0 119:1369.0 120:52.0 125:36.0 127:157.0 129:384.0 131:1115.0 132:285.0 133:2648.0 135:67.0 138:16.0 139:52.0 141:34.0 142:52.0 144:30.0 145:56.0 147:9540.0 148:2021.0 149:1454.0 150:98.0 157:44.0 161:36.0 166:51.0 167:48.0 170:14.0 171:19.0 174:45.0 177:22.0 181:48.0 185:47.0 187:41.0 196:35.0 202:21.0 203:25.0 204:27.0 206:16.0 209:16.0 214:13.0 216:27.0 217:31.0 219:299.0 220:70.0 222:28.0 225:25.0 226:14.0 230:23.0 239:9.0 246:16.0 251:14.0 255:11.0 256:18.0 258:7.0 260:18.0 263:22.0 265:23.0 267:19.0 268:30.0 277:17.0 278:30.0 279:14.0 283:38.0 285:41.0 286:25.0 287:12.0 289:13.0 293:26.0 294:12.0 297:26.0 298:14.0 299:41.0 300:26.0 301:39.0 302:15.0 304:13.0 305:14.0 306:17.0 307:34.0 309:28.0 310:37.0 311:9.0 312:12.0 313:20.0 314:47.0 318:21.0 321:12.0 323:39.0 325:17.0 330:35.0 331:14.0 332:31.0 338:15.0 344:45.0 348:15.0 360:20.0 364:22.0 365:9.0 368:30.0 369:19.0 372:20.0 373:25.0 374:28.0 377:18.0 378:12.0 381:9.0 382:25.0 383:26.0 385:14.0 391:35.0 402:17.0 409:15.0 416:14.0 435:21.0 442:17.0 443:53.0 446:44.0 452:8.0 454:12.0 459:39.0 463:10.0 468:29.0 474:24.0 475:22.0 477:34.0 478:13.0 481:48.0 495:15.0
biphenyl	426625	154				89:3302.0 97:316.0 107:235.0 124:383.0 136:397.0 137:350.0 139:89.0 152:471.0 154:23828.0 155:316.0 156:3822.0 157:1218.0 174:2709.0 175:157.0 183:108.0 184:13.0 187:110.0 216:13.0 228:376.0 229:264.0 274:94.0 277:19.0 279:11.0 313:1.0 323:3.0 324:4.0 332:5.0 336:1.0 353:1.0 368:1.0 398:3.0 403:2.0 405:7.0 407:4.0 418:2.0 421:5.0 424:3.0 425:11.0 427:3.0 431:2.0 438:6.0 440:3.0 442:4.0 445:1.0 446:8.0 454:1.0 460:3.0 466:1.0 470:3.0 486:1.0 487:4.0 490:2.0 491:5.0 494:3.0 496:2.0 499:9.0
beta-sitosterol	1128225	129	C01753	222284	KZJWDPNRJALLNS-VJSFXXLFSA-N	85:2766.0 86:101.0 87:57.0 89:458.0 91:5648.0 92:1009.0 93:4837.0 94:854.0 95:7005.0 96:398.0 97:1583.0 98:69.0 99:841.0 101:529.0 102:39.0 103:648.0 104:289.0 105:5798.0 106:1007.0 107:5082.0 108:945.0 109:3381.0 110:296.0 111:1228.0 112:109.0 113:310.0 114:25.0 115:1041.0 116:430.0 117:2402.0 118:725.0 119:4929.0 120:2342.0 121:4665.0 122:692.0 123:1370.0 124:121.0 125:512.0 127:195.0 128:627.0 129:14060.0 130:2151.0 131:3289.0 132:994.0 133:3024.0 134:689.0 135:1929.0 136:384.0 137:610.0 138:105.0 139:188.0 141:470.0 142:415.0 143:2336.0 144:809.0 145:4269.0 146:1037.0 147:1361.0 148:839.0 149:1042.0 150:139.0 151:321.0 152:124.0 153:214.0 154:36.0 155:954.0 156:291.0 157:1007.0 158:563.0 159:2523.0 160:1767.0 161:2070.0 162:578.0 163:1438.0 164:177.0 165:313.0 166:48.0 167:147.0 168:104.0 169:396.0 170:109.0 171:709.0 172:279.0 173:1495.0 174:462.0 175:723.0 176:207.0 177:528.0 178:79.0 179:232.0 180:31.0 181:286.0 182:167.0 183:217.0 185:453.0 186:181.0 187:373.0 188:113.0 189:478.0 190:114.0 191:187.0 192:111.0 193:179.0 194:144.0 195:142.0 196:185.0 197:283.0 198:62.0 199:563.0 200:169.0 201:433.0 202:74.0 203:579.0 204:45.0 205:144.0 207:648.0 208:411.0 209:152.0 210:116.0 211:49.0 212:20.0 213:827.0 214:290.0 215:499.0 216:106.0 217:483.0 218:82.0 219:62.0 220:15.0 221:203.0 222:32.0 224:24.0 225:86.0 227:232.0 228:125.0 229:229.0 230:60.0 231:186.0 232:15.0 233:53.0 234:55.0 235:129.0 239:46.0 240:45.0 241:145.0 242:15.0 243:27.0 245:178.0 246:26.0 247:187.0 248:88.0 249:55.0 250:55.0 251:39.0 252:8.0 253:90.0 254:49.0 255:885.0 256:154.0 257:59.0 258:30.0 259:139.0 260:21.0 261:152.0 262:36.0 263:35.0 265:58.0 266:20.0 267:40.0 269:12.0 270:8.0 271:6.0 272:1.0 273:90.0 274:93.0 275:356.0 276:51.0 277:27.0 278:20.0 281:142.0 282:33.0 283:121.0 284:51.0 287:37.0 288:37.0 289:50.0 291:26.0 295:26.0 297:27.0 299:61.0 301:15.0 302:67.0 303:65.0 304:32.0 305:16.0 309:15.0 313:13.0 314:27.0 315:22.0 316:6.0 318:25.0 320:5.0 321:3.0 323:30.0 327:48.0 328:17.0 329:81.0 330:21.0 332:10.0 336:1.0 337:21.0 339:5.0 340:18.0 341:8.0 342:27.0 344:26.0 345:12.0 347:10.0 350:15.0 352:1.0 354:78.0 355:150.0 356:348.0 357:1139.0 358:350.0 359:9.0 364:6.0 365:25.0 366:6.0 367:3.0 368:52.0 369:2.0 379:3.0 380:17.0 381:450.0 382:234.0 383:67.0 384:33.0 386:22.0 388:23.0 391:17.0 393:15.0 395:55.0 396:1119.0 397:519.0 398:108.0 399:9.0 404:21.0 409:21.0 411:18.0 416:40.0 418:27.0 423:21.0 429:17.0 432:23.0 434:5.0 437:2.0 439:23.0 440:12.0 441:19.0 444:21.0 447:8.0 453:2.0 457:16.0 458:30.0 470:10.0 471:99.0 472:88.0 474:6.0 476:17.0 478:18.0 480:6.0 481:6.0 485:33.0 486:298.0 487:263.0 488:96.0 490:18.0 493:1.0 495:11.0
beta-mannosylglycerate	775654	204			UKNDPWQFDLJVSJ-USFZCOCPSA-N	87:165.0 89:142.0 95:26.0 98:135.0 99:61.0 100:61.0 101:609.0 103:1493.0 109:16.0 113:92.0 114:72.0 116:327.0 117:1271.0 118:90.0 119:184.0 121:140.0 129:1373.0 130:253.0 131:326.0 133:779.0 134:207.0 141:19.0 143:1202.0 144:115.0 145:80.0 147:3623.0 150:77.0 155:157.0 157:234.0 160:152.0 161:343.0 162:2.0 163:86.0 169:403.0 170:2.0 172:3.0 175:91.0 176:3.0 177:614.0 178:3.0 179:20.0 181:18.0 182:12.0 183:34.0 184:8.0 185:39.0 187:15.0 189:731.0 190:81.0 191:511.0 192:20.0 193:77.0 194:9.0 195:15.0 199:7.0 201:144.0 203:185.0 204:8242.0 205:2286.0 206:802.0 207:98.0 208:54.0 209:19.0 211:98.0 215:42.0 217:2244.0 218:676.0 219:378.0 220:59.0 221:138.0 222:25.0 230:4.0 231:166.0 232:26.0 233:40.0 237:29.0 240:13.0 243:109.0 245:41.0 246:24.0 247:33.0 249:868.0 250:180.0 251:98.0 253:94.0 254:10.0 255:41.0 257:55.0 259:49.0 262:67.0 263:1.0 265:31.0 269:42.0 270:12.0 271:68.0 275:53.0 277:13.0 279:2.0 282:8.0 286:35.0 289:6.0 291:32.0 293:3.0 297:25.0 299:17.0 303:22.0 305:14.0 306:3.0 315:9.0 317:2.0 318:42.0 319:97.0 320:1.0 329:36.0 331:9.0 334:9.0 337:29.0 340:13.0 343:21.0 345:62.0 356:19.0 361:9.0 363:40.0 374:3.0 383:68.0 385:4.0 403:5.0 405:4.0 408:1.0 417:5.0 429:6.0 431:9.0 437:26.0 461:12.0
beta-glutamic acid	525547	232	C05574	73064	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	85:333.0 86:220.0 88:96.0 95:148.0 96:59.0 98:246.0 99:360.0 100:5232.0 101:740.0 102:106.0 110:86.0 114:463.0 115:338.0 116:303.0 117:1332.0 118:115.0 119:148.0 132:163.0 133:632.0 134:116.0 144:264.0 146:71.0 147:3261.0 148:479.0 163:139.0 172:233.0 173:60.0 174:357.0 185:38.0 188:586.0 189:211.0 190:62.0 191:53.0 200:139.0 204:51.0 216:650.0 230:64.0 232:4033.0 233:826.0 234:395.0 235:32.0 246:61.0 258:102.0 259:146.0 261:17.0 306:216.0 307:109.0 308:40.0 331:27.0 332:23.0 347:21.0 348:263.0 349:144.0 350:41.0 440:20.0
beta-gentiobiose	965352	160	C08240	441422	DLRVVLDZNNYCBX-LIZSDCNHSA-N	85:1429.0 86:721.0 87:1340.0 88:666.0 89:9018.0 90:749.0 91:536.0 92:96.0 93:135.0 94:142.0 95:134.0 96:89.0 97:641.0 98:223.0 99:1242.0 100:2366.0 101:8618.0 102:2362.0 103:22500.0 104:1984.0 105:4901.0 106:339.0 107:183.0 109:858.0 110:33.0 111:683.0 112:262.0 113:1304.0 114:964.0 115:1755.0 116:4243.0 117:12702.0 118:1086.0 119:1415.0 120:139.0 121:184.0 125:66.0 126:100.0 127:843.0 128:487.0 129:18217.0 130:2984.0 131:4802.0 132:675.0 133:8566.0 134:1035.0 135:603.0 136:72.0 137:42.0 138:83.0 139:201.0 140:112.0 141:504.0 142:928.0 143:3553.0 144:392.0 145:1237.0 146:211.0 147:33994.0 148:5494.0 149:4676.0 150:421.0 151:277.0 152:72.0 153:392.0 154:205.0 155:1929.0 156:475.0 157:2579.0 158:723.0 159:501.0 160:15436.0 161:7488.0 162:1052.0 163:1454.0 164:170.0 165:131.0 166:78.0 167:150.0 168:166.0 169:7817.0 170:1381.0 171:775.0 172:342.0 173:639.0 174:341.0 175:558.0 176:150.0 177:450.0 178:133.0 179:170.0 180:116.0 181:145.0 182:60.0 183:309.0 185:118.0 186:254.0 187:287.0 188:87.0 189:4916.0 190:1114.0 191:7641.0 192:1378.0 193:1276.0 194:204.0 195:35.0 196:148.0 197:119.0 198:143.0 199:195.0 200:219.0 201:244.0 202:54.0 203:1123.0 204:54691.0 205:12720.0 206:5351.0 207:1988.0 208:236.0 209:45.0 210:193.0 211:71.0 212:38.0 213:77.0 214:78.0 215:574.0 216:874.0 217:18226.0 218:4766.0 219:1984.0 220:321.0 221:1001.0 222:273.0 223:173.0 224:53.0 225:62.0 226:22.0 227:221.0 228:397.0 229:878.0 230:623.0 231:1629.0 232:572.0 233:569.0 234:268.0 235:130.0 236:60.0 238:34.0 239:49.0 240:71.0 241:255.0 242:226.0 243:3129.0 244:1010.0 245:853.0 246:615.0 247:449.0 248:97.0 249:74.0 251:32.0 252:57.0 254:60.0 255:107.0 256:138.0 257:296.0 258:71.0 259:556.0 260:182.0 261:107.0 262:341.0 263:163.0 264:86.0 265:187.0 266:59.0 267:9.0 268:118.0 269:184.0 270:126.0 271:2819.0 272:659.0 273:299.0 274:383.0 275:376.0 276:176.0 277:212.0 278:115.0 279:103.0 280:61.0 283:79.0 284:38.0 287:65.0 289:51.0 290:71.0 291:698.0 292:150.0 293:107.0 294:43.0 295:79.0 296:31.0 298:53.0 299:42.0 300:361.0 301:127.0 302:83.0 303:77.0 304:144.0 305:971.0 306:375.0 307:476.0 308:172.0 309:110.0 310:54.0 314:47.0 317:99.0 318:125.0 319:1254.0 320:476.0 321:183.0 322:72.0 323:35.0 325:64.0 326:29.0 328:40.0 330:51.0 331:687.0 332:459.0 333:278.0 334:81.0 335:61.0 336:33.0 341:84.0 342:78.0 344:16.0 345:108.0 346:102.0 347:43.0 349:76.0 350:39.0 351:19.0 352:29.0 354:16.0 355:101.0 356:42.0 357:52.0 358:57.0 359:127.0 360:558.0 361:15413.0 362:6189.0 363:2642.0 364:906.0 365:310.0 366:130.0 367:50.0 368:24.0 369:105.0 370:43.0 371:35.0 373:22.0 376:39.0 379:53.0 380:19.0 381:14.0 389:55.0 390:513.0 391:191.0 392:10.0 393:59.0 394:22.0 396:50.0 398:31.0 403:38.0 407:13.0 410:16.0 416:58.0 423:9.0 424:17.0 429:33.0 431:12.0 432:39.0 436:47.0 443:19.0 449:51.0 450:61.0 451:178.0 452:104.0 453:55.0 459:25.0 461:29.0 464:22.0 479:99.0 480:404.0 481:349.0 482:129.0 488:22.0
beta-alanine	435564	248	C00099	239	UCMIRNVEIXFBKS-UHFFFAOYSA-N	85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0
benzoic acid	339067	179	C00180	243	WPYMKLBDIGXBTP-UHFFFAOYSA-N	86:343.0 87:342.0 88:702.0 89:324.0 90:144.0 91:469.0 93:84.0 95:73.0 98:224.0 101:459.0 102:419.0 103:2363.0 105:19922.0 106:1506.0 107:541.0 108:41.0 109:28.0 115:81.0 116:11012.0 117:1187.0 118:403.0 119:326.0 120:194.0 121:192.0 128:258.0 130:1267.0 131:785.0 132:5944.0 133:1178.0 134:622.0 135:12484.0 136:1522.0 137:356.0 139:52.0 144:953.0 146:581.0 149:399.0 158:68.0 159:237.0 160:66.0 161:45.0 163:48.0 167:18.0 169:14.0 178:46.0 179:11997.0 180:1513.0 181:445.0 182:55.0 184:37.0 188:108.0 193:73.0 194:797.0 195:74.0 219:190.0 234:165.0 237:19.0 255:24.0 270:29.0 271:17.0 286:14.0 287:14.0 289:27.0 291:17.0 292:21.0 297:17.0 298:13.0 320:16.0 324:22.0 329:13.0 330:27.0 347:33.0 350:16.0 390:23.0 396:23.0 399:21.0 402:25.0 409:21.0 433:19.0 443:28.0 445:12.0 447:16.0 460:17.0 462:12.0 478:20.0 486:23.0 492:29.0 497:16.0
behenic acid	920648	117	C08281	8215	UKMSUNONTOPOIO-UHFFFAOYSA-N	89:63.0 90:3.0 96:62.0 98:113.0 116:141.0 117:2302.0 118:208.0 121:9.0 123:25.0 129:995.0 130:112.0 131:119.0 132:880.0 133:179.0 135:29.0 136:5.0 137:25.0 142:23.0 143:98.0 145:236.0 146:32.0 148:40.0 149:92.0 150:14.0 151:20.0 159:48.0 171:13.0 173:12.0 176:19.0 185:40.0 187:53.0 195:1.0 196:10.0 200:36.0 202:12.0 205:33.0 216:10.0 219:5.0 226:7.0 227:15.0 231:24.0 235:4.0 241:33.0 243:42.0 247:17.0 258:1.0 275:1.0 289:17.0 292:22.0 296:7.0 307:2.0 313:20.0 321:14.0 327:5.0 329:4.0 340:10.0 341:15.0 343:6.0 346:3.0 348:5.0 353:22.0 365:6.0 366:1.0 374:6.0 376:6.0 378:8.0 381:14.0 390:5.0 395:7.0 396:29.0 397:228.0 398:125.0 399:53.0 406:16.0 411:7.0 412:37.0 413:47.0 414:5.0 426:25.0 433:13.0 435:10.0 457:4.0 461:15.0 470:14.0 475:9.0 477:9.0 487:7.0 492:15.0
asparagine dehydrated	477011	100				85:4469.0 86:12556.0 87:3594.0 88:1516.0 89:1312.0 90:149.0 91:114.0 92:132.0 93:379.0 94:76.0 95:185.0 96:457.0 98:8416.0 99:5190.0 100:207096.0 101:22538.0 102:11043.0 103:2114.0 104:541.0 105:883.0 106:257.0 107:259.0 110:668.0 111:600.0 112:1163.0 113:1569.0 114:3425.0 115:131327.0 116:38536.0 117:9926.0 118:2257.0 119:223.0 124:151.0 125:904.0 126:1063.0 127:2647.0 128:86990.0 129:11126.0 130:5738.0 131:16717.0 132:3502.0 133:3111.0 134:626.0 135:117.0 137:37.0 139:126.0 140:407.0 141:683.0 142:7538.0 143:1374.0 144:1590.0 145:249.0 146:353.0 147:11830.0 148:1793.0 149:1587.0 153:726.0 154:761.0 155:140.0 156:387.0 157:366.0 158:11622.0 159:1716.0 160:927.0 161:159.0 167:103.0 169:1059.0 170:324.0 171:371.0 172:921.0 173:796.0 174:1397.0 175:291.0 176:117.0 177:93.0 179:103.0 183:116.0 184:146.0 185:170.0 193:75.0 199:361.0 200:253.0 201:6820.0 202:1057.0 203:535.0 204:111.0 209:76.0 210:33.0 213:194.0 214:149.0 215:2076.0 216:690.0 217:246.0 226:51.0 227:57.0 228:34.0 229:139.0 230:79.0 234:32.0 241:633.0 242:310.0 243:44648.0 244:9125.0 245:3676.0 246:487.0 247:104.0 248:46.0 254:31.0 256:72.0 257:279.0 258:459.0 259:131.0 260:73.0 264:28.0 266:23.0 277:23.0 278:35.0 297:28.0 299:23.0 311:35.0 312:22.0 317:23.0 319:22.0 338:41.0 339:26.0 340:33.0 344:26.0 345:48.0 354:45.0 358:24.0 359:47.0 362:27.0 366:31.0 367:22.0 370:27.0 372:22.0 376:25.0 382:40.0 387:43.0 390:26.0 391:44.0 394:35.0 397:34.0 400:29.0 404:47.0 406:37.0 407:19.0 408:18.0 410:30.0 411:23.0 413:35.0 415:23.0 418:46.0 423:62.0 424:34.0 426:39.0 427:30.0 435:35.0 437:42.0 445:33.0 446:49.0 448:25.0 450:26.0 454:38.0 455:21.0 472:24.0 476:50.0 481:48.0 485:18.0 487:51.0 490:52.0 498:25.0
asparagine	553078	188	C00152	6267	DCXYFEDJOCDNAF-REOHCLBHSA-N	86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0
arachidonic acid	834339	91	C00219	444899	YZXBAPSDXZZRGB-DOFZRALJSA-N	85:397.0 86:104.0 87:64.0 89:105.0 90:43.0 91:4416.0 92:1216.0 93:2782.0 94:1158.0 95:941.0 96:496.0 97:213.0 98:69.0 99:155.0 100:26.0 101:139.0 102:52.0 103:160.0 104:234.0 105:1843.0 106:1764.0 107:979.0 108:197.0 109:348.0 110:119.0 111:47.0 112:6.0 113:53.0 114:46.0 115:358.0 116:598.0 117:2905.0 118:489.0 119:1172.0 120:880.0 121:800.0 122:154.0 123:154.0 124:66.0 125:11.0 128:134.0 129:1503.0 130:371.0 131:1159.0 132:501.0 133:1103.0 134:337.0 135:386.0 136:136.0 137:43.0 139:53.0 140:38.0 141:160.0 142:156.0 143:220.0 144:187.0 145:645.0 146:235.0 147:136.0 148:78.0 149:122.0 150:537.0 151:70.0 153:4.0 154:17.0 155:92.0 157:326.0 158:257.0 159:257.0 160:128.0 161:262.0 162:153.0 163:36.0 164:85.0 165:8.0 166:10.0 167:13.0 168:43.0 169:161.0 170:19.0 171:260.0 172:15.0 173:185.0 174:60.0 175:293.0 176:125.0 177:106.0 178:22.0 181:24.0 182:17.0 183:114.0 185:58.0 187:150.0 188:68.0 189:78.0 190:56.0 193:1.0 196:9.0 197:63.0 201:121.0 203:100.0 204:39.0 207:15.0 211:42.0 215:50.0 216:30.0 217:21.0 222:18.0 238:56.0 239:20.0 240:7.0 258:121.0 259:43.0 272:29.0 278:3.0 279:3.0 281:1.0 305:18.0 308:15.0 315:5.0 322:6.0 326:13.0 327:3.0 330:1.0 346:1.0 359:2.0 367:1.0 401:4.0 467:7.0
arachidic acid	856421	117	C06425	10467	VKOBVWXKNCXXDE-UHFFFAOYSA-N	85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0
aminomalonate	455754	218	C00872	100714	JINBYESILADKFW-UHFFFAOYSA-N	86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0
alpha-ketoglutarate	507392	198	C00026	51	KPGXRSRHYNQIFN-UHFFFAOYSA-N	85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 214:29.0 229:539.0 230:93.0 268:20.0 272:44.0 273:25.0 288:551.0 289:122.0 304:395.0 305:40.0 306:19.0 450:18.0 458:20.0
allantoic acid	726050	259				85:9202.0 86:13527.0 87:6721.0 88:2646.0 89:3219.0 90:881.0 91:267.0 92:306.0 93:763.0 94:240.0 95:279.0 96:330.0 97:473.0 98:1578.0 99:17000.0 100:119531.0 101:43572.0 102:14466.0 103:2967.0 104:591.0 105:379.0 106:147.0 107:115.0 108:53.0 109:92.0 110:262.0 111:598.0 112:367.0 113:1495.0 114:2528.0 115:12227.0 116:26372.0 117:15426.0 118:2713.0 119:1020.0 120:394.0 121:150.0 124:100.0 125:271.0 126:703.0 127:3756.0 128:2169.0 129:13432.0 130:8899.0 131:9186.0 132:13342.0 133:6934.0 134:1708.0 135:470.0 136:124.0 137:83.0 139:323.0 140:198.0 141:1173.0 142:1873.0 143:4610.0 144:2788.0 145:1222.0 146:2306.0 147:34156.0 148:6387.0 149:3484.0 150:386.0 151:152.0 154:320.0 155:1304.0 156:654.0 157:6297.0 158:3963.0 159:3181.0 160:1313.0 161:515.0 162:167.0 164:88.0 167:62.0 168:594.0 169:827.0 170:946.0 171:7863.0 172:7214.0 173:18071.0 174:11157.0 175:4765.0 176:1291.0 177:342.0 178:90.0 182:184.0 183:143.0 184:500.0 185:1166.0 186:2949.0 187:3609.0 188:6037.0 189:53945.0 190:9682.0 191:4136.0 192:461.0 196:54.0 197:155.0 198:897.0 199:989.0 200:3080.0 201:2189.0 202:893.0 203:612.0 204:282.0 205:225.0 208:79.0 209:59.0 210:42.0 211:117.0 212:102.0 213:213.0 214:708.0 215:1391.0 216:1525.0 217:273.0 225:100.0 226:153.0 227:339.0 228:1848.0 229:933.0 230:905.0 231:766.0 232:251.0 233:99.0 238:49.0 241:392.0 242:1967.0 243:8930.0 244:3165.0 245:1204.0 246:267.0 254:71.0 257:776.0 258:2709.0 259:66275.0 260:14644.0 261:6018.0 262:832.0 263:174.0 267:50.0 268:69.0 269:170.0 270:302.0 271:885.0 272:204.0 284:246.0 285:1341.0 286:416.0 287:204.0 306:23.0 311:24.0 316:35.0 318:81.0 327:165.0 329:202.0 330:359.0 331:654.0 332:242.0 333:103.0 334:46.0 335:30.0 340:13.0 341:67.0 342:64.0 357:580.0 358:513.0 359:5884.0 360:1945.0 361:819.0 362:214.0 363:58.0 367:19.0 373:163.0 374:3390.0 375:1307.0 376:562.0 377:150.0 378:37.0 381:24.0 406:17.0 408:17.0 417:18.0 418:29.0 441:13.0 458:24.0 464:11.0 475:14.0 487:11.0
alanine-alanine	522546	116	C00993	5484352	DEFJQIDDEAULHB-IMJSIDKUSA-N	85:1571.0 86:1791.0 87:1892.0 88:597.0 89:299.0 95:10.0 97:488.0 98:97.0 99:267.0 100:3094.0 101:1284.0 102:1277.0 103:1716.0 104:302.0 105:510.0 108:53.0 110:263.0 112:207.0 113:220.0 114:776.0 115:651.0 116:37705.0 117:5721.0 118:3529.0 119:241.0 120:197.0 125:76.0 127:526.0 128:398.0 129:613.0 130:922.0 131:3033.0 132:917.0 133:608.0 134:137.0 139:44.0 140:598.0 142:82.0 143:282.0 144:545.0 147:37556.0 148:6466.0 149:2720.0 150:94.0 154:137.0 155:55.0 156:1452.0 157:2155.0 158:2298.0 159:4.0 169:107.0 170:24.0 171:173.0 173:53.0 174:604.0 182:2.0 186:654.0 187:115.0 188:87.0 199:92.0 200:16.0 204:38.0 211:327.0 212:6.0 216:18.0 220:40.0 227:91.0 239:123.0 245:119.0 256:20.0 259:15.0 260:35.0 267:1.0 283:20.0 289:93.0 291:5.0 299:4.0 300:1.0 301:1.0 302:1.0 303:1.0 329:1.0 345:1.0 376:7.0 435:20.0
alanine	243971	116	C00041	5950	QNAYBMKLOCPYGJ-REOHCLBHSA-N	85:333.0 86:2106.0 87:467.0 88:280.0 89:5.0 90:53.0 91:138.0 92:168.0 93:215.0 94:1333.0 95:43.0 96:6.0 98:74.0 99:48.0 100:4652.0 101:1063.0 102:1419.0 103:3674.0 104:501.0 105:328.0 106:3.0 108:75.0 109:236.0 110:175.0 112:94.0 114:926.0 115:860.0 116:84295.0 117:10442.0 118:3671.0 119:545.0 120:126.0 121:65.0 122:38.0 123:90.0 124:32.0 125:42.0 126:107.0 127:278.0 128:1618.0 129:278.0 130:1195.0 131:1247.0 132:780.0 133:1866.0 135:398.0 136:368.0 137:39.0 139:7.0 142:27.0 143:261.0 144:292.0 146:372.0 147:16636.0 148:3001.0 149:1208.0 150:56.0 151:156.0 154:1.0 155:10.0 157:1.0 158:89.0 159:33.0 160:61.0 162:20.0 171:25.0 172:1.0 173:9.0 174:443.0 175:142.0 176:51.0 184:797.0 185:124.0 186:37.0 188:40.0 190:3379.0 191:874.0 192:270.0 193:28.0 196:4.0 199:308.0 200:18.0 201:15.0 202:49.0 204:8.0 211:32.0 213:27.0 218:1059.0 219:188.0 220:50.0 225:9.0 227:19.0 229:2.0 230:6.0 232:7.0 233:15.0 234:5.0 273:37.0 289:237.0 290:43.0 292:3.0 302:21.0 322:5.0 340:3.0 343:3.0 345:8.0 360:6.0 372:4.0 391:5.0 397:20.0 405:25.0 408:24.0 413:22.0 416:4.0 421:4.0 432:5.0 457:8.0 467:7.0 471:5.0 474:3.0 478:5.0 481:2.0 482:6.0 499:14.0
adipic acid	474435	111	C06104	196	WNLRTRBMVRJNCN-UHFFFAOYSA-N	85:2037.0 86:2852.0 87:703.0 88:641.0 89:904.0 90:27.0 91:64.0 92:167.0 93:122.0 94:58.0 95:60.0 96:79.0 97:441.0 99:4029.0 100:405.0 101:502.0 102:524.0 105:259.0 107:59.0 108:26.0 109:187.0 110:362.0 111:58622.0 112:3744.0 113:1086.0 114:171.0 115:1351.0 116:2824.0 117:11244.0 118:1055.0 119:703.0 120:50.0 123:10.0 124:19.0 125:208.0 126:57.0 128:229.0 129:9390.0 130:2687.0 131:1989.0 132:910.0 133:3866.0 134:574.0 135:363.0 136:36.0 137:28.0 139:134.0 140:91.0 141:22408.0 142:2976.0 143:1671.0 144:12.0 145:426.0 146:254.0 147:25012.0 148:3888.0 149:5613.0 150:383.0 151:303.0 152:35.0 154:141.0 155:180.0 157:2340.0 158:564.0 159:5456.0 160:659.0 161:232.0 162:24.0 163:64.0 164:48.0 166:40.0 167:18.0 170:81.0 171:29.0 172:8835.0 173:1327.0 174:429.0 175:115.0 177:33.0 181:23.0 183:89.0 184:59.0 185:7436.0 186:765.0 187:338.0 188:18.0 189:114.0 191:28.0 197:13.0 198:23.0 199:48.0 200:825.0 201:305.0 202:94.0 203:216.0 204:1408.0 205:327.0 206:103.0 207:55.0 211:18.0 213:19.0 215:387.0 216:72.0 217:1764.0 218:417.0 219:176.0 220:55.0 222:21.0 225:9.0 226:21.0 228:29.0 229:113.0 230:49.0 231:404.0 232:97.0 234:22.0 235:18.0 236:13.0 237:39.0 240:33.0 242:13.0 243:27.0 245:35.0 246:12.0 247:307.0 248:117.0 249:47.0 250:36.0 251:46.0 252:14.0 253:31.0 254:29.0 255:16.0 259:33.0 261:61.0 262:34.0 263:32.0 264:19.0 272:17.0 273:20.0 274:40.0 275:3283.0 276:745.0 278:61.0 284:31.0 286:15.0 288:16.0 290:49.0 291:28.0 292:40.0 297:26.0 298:39.0 304:22.0 307:23.0 310:16.0 314:31.0 315:21.0 316:32.0 318:37.0 321:28.0 322:22.0 323:26.0 324:33.0 325:17.0 327:23.0 328:36.0 329:33.0 330:27.0 332:22.0 333:26.0 335:32.0 336:29.0 342:11.0 343:15.0 345:14.0 348:24.0 349:20.0 350:32.0 354:29.0 359:37.0 361:17.0 363:13.0 364:26.0 365:35.0 369:24.0 373:26.0 374:22.0 375:13.0 377:43.0 380:30.0 382:15.0 387:26.0 389:23.0 391:38.0 392:15.0 393:42.0 398:31.0 400:17.0 406:24.0 407:18.0 408:33.0 411:29.0 413:39.0 417:38.0 421:20.0 423:28.0 424:17.0 426:34.0 427:20.0 428:20.0 430:18.0 432:15.0 435:15.0 436:12.0 437:36.0 438:25.0 439:30.0 441:14.0 444:42.0 446:28.0 448:19.0 450:25.0 455:27.0 456:32.0 458:27.0 460:28.0 461:19.0 462:27.0 465:14.0 467:38.0 468:29.0 470:25.0 472:17.0 474:10.0 475:20.0 476:36.0 478:18.0 483:35.0 484:30.0 485:36.0 486:15.0 488:31.0 490:28.0 492:37.0 493:26.0 494:18.0 495:44.0 496:28.0 497:23.0 499:33.0
adenosine	918039	236	C00212	60961	OIRDTQYFTABQOQ-KQYNXXCUSA-N	85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0
adenine	646701	264				85:54.0 86:321.0 89:1488.0 90:133.0 93:347.0 98:87.0 99:756.0 100:1997.0 101:198.0 102:25.0 103:6633.0 104:1287.0 105:1860.0 109:62.0 110:219.0 111:200.0 113:321.0 114:523.0 116:1348.0 117:506.0 121:161.0 122:80.0 123:239.0 128:119.0 129:1675.0 130:525.0 131:379.0 133:1394.0 137:80.0 138:66.0 139:31.0 141:189.0 142:302.0 146:278.0 147:8308.0 149:2849.0 150:76.0 152:58.0 155:355.0 157:2692.0 158:537.0 160:10501.0 161:1722.0 162:330.0 163:474.0 164:149.0 165:406.0 167:187.0 168:172.0 169:444.0 170:63.0 171:74.0 172:1038.0 173:172.0 176:282.0 180:121.0 182:111.0 183:71.0 184:1.0 186:179.0 187:151.0 188:246.0 189:1140.0 190:280.0 191:1102.0 192:956.0 193:19.0 201:229.0 202:188.0 204:3450.0 205:9674.0 206:2014.0 207:311.0 209:151.0 214:64.0 216:173.0 223:107.0 227:49.0 229:1621.0 232:27.0 234:387.0 236:27.0 238:24.0 239:21.0 241:3.0 242:5.0 243:646.0 245:13.0 247:136.0 250:27.0 252:10.0 255:20.0 259:11.0 260:19.0 262:53.0 263:77.0 264:5424.0 265:1131.0 266:455.0 267:160.0 269:60.0 271:293.0 273:4.0 275:34.0 276:91.0 277:70.0 278:144.0 279:815.0 280:257.0 281:115.0 282:2.0 285:3.0 286:25.0 288:5.0 291:164.0 292:192.0 294:9.0 299:3.0 300:112.0 301:2.0 304:22.0 305:18.0 306:67.0 307:1059.0 308:382.0 309:186.0 310:1.0 311:7.0 312:2.0 316:9.0 317:2.0 318:237.0 319:14938.0 320:4022.0 321:1397.0 322:308.0 323:9.0 327:4.0 330:71.0 331:66.0 333:34.0 334:12.0 335:4.0 337:4.0 338:3.0 339:3.0 340:1.0 341:41.0 342:47.0 343:24.0 345:32.0 352:2.0 353:1.0 355:75.0 356:1.0 357:2.0 359:11.0 361:886.0 362:390.0 363:122.0 364:106.0 365:256.0 366:64.0 368:3.0 370:2.0 371:16.0 372:1.0 373:2.0 374:76.0 376:40.0 377:9.0 378:11.0 380:6.0 381:9.0 382:5.0 384:24.0 388:2.0 389:3.0 390:12.0 391:2.0 393:1.0 394:144.0 395:3.0 396:2.0 399:1.0 401:30.0 404:1.0 405:4.0 414:13.0 415:12.0 421:4.0 422:5.0 423:8.0 424:3.0 430:69.0 431:77.0 432:3.0 433:45.0 437:4.0 440:1.0 445:17.0 446:33.0 448:4.0 449:17.0 463:6.0 464:21.0 465:17.0 466:2.0 467:45.0 475:10.0 478:1.0 480:4.0 483:1.0 484:1.0 489:6.0
acetophenone NIST	238615	105	C07113	7410	KWOLFJPFCHCOCG-UHFFFAOYSA-N	86:906.0 88:164.0 89:151.0 90:168.0 91:361.0 93:122.0 100:74.0 101:78.0 105:13689.0 106:1307.0 107:1282.0 108:48.0 109:132.0 110:664.0 111:19.0 113:175.0 118:297.0 120:3526.0 121:255.0 122:31.0 123:5.0 124:44.0 130:1267.0 134:1971.0 135:186.0 136:84.0 137:138.0 140:164.0 143:283.0 144:14.0 146:236.0 151:431.0 152:157.0 153:77.0 154:24.0 155:143.0 164:6.0 167:4.0 170:21.0 173:13.0 179:24.0 184:501.0 186:37.0 199:285.0 203:30.0 207:37.0 208:47.0 212:19.0 213:2.0 217:31.0 219:40.0 220:41.0 224:34.0 226:15.0 240:10.0 244:350.0 245:20.0 246:8.0 248:34.0 252:4.0 256:1.0 262:78.0 263:23.0 266:4.0 268:22.0 269:9.0 272:8.0 274:24.0 277:1.0 281:16.0 282:27.0 292:19.0 299:19.0 300:28.0 303:19.0 307:10.0 308:9.0 310:12.0 314:15.0 317:1.0 322:4.0 338:5.0 340:49.0 347:15.0 354:13.0 370:14.0 374:1.0 379:22.0 381:17.0 388:20.0 392:9.0 394:2.0 400:29.0 408:21.0 409:1.0 412:9.0 418:5.0 422:10.0 424:6.0 428:2.0 431:8.0 433:5.0 437:52.0 443:6.0 450:7.0 451:1.0 465:28.0 473:19.0 487:1.0 497:23.0
6-hydroxynicotinic acid	510614	268				85:189.0 89:181.0 90:79.0 92:23.0 93:53.0 94:107.0 95:284.0 96:64.0 97:69.0 100:186.0 101:258.0 105:41.0 106:45.0 108:50.0 109:46.0 111:64.0 112:73.0 115:23.0 116:93.0 119:115.0 120:91.0 121:56.0 122:138.0 123:136.0 124:69.0 125:31.0 127:207.0 128:90.0 132:36.0 133:194.0 134:48.0 135:68.0 136:126.0 138:51.0 140:25.0 142:69.0 146:32.0 150:67.0 151:125.0 152:149.0 153:24.0 159:50.0 161:47.0 165:90.0 167:45.0 172:67.0 178:11.0 179:95.0 180:104.0 182:56.0 183:39.0 184:64.0 185:446.0 186:61.0 189:72.0 190:26.0 194:308.0 195:40.0 196:268.0 197:36.0 201:28.0 205:53.0 206:34.0 207:30.0 211:35.0 216:30.0 217:29.0 218:62.0 219:13.0 220:45.0 223:28.0 224:357.0 225:60.0 226:90.0 227:45.0 229:33.0 233:28.0 235:34.0 236:43.0 238:26.0 240:24.0 241:24.0 242:33.0 244:74.0 253:40.0 255:24.0 264:31.0 266:43.0 267:68.0 268:3674.0 269:567.0 270:204.0 272:38.0 273:41.0 276:28.0 277:25.0 279:26.0 280:20.0 282:427.0 283:366.0 284:73.0 285:10.0 286:36.0 287:34.0 290:13.0 291:53.0 294:24.0 298:26.0 303:40.0 309:42.0 310:20.0 311:35.0 316:17.0 321:19.0 324:41.0 326:28.0 331:13.0 337:37.0 340:29.0 348:47.0 351:32.0 356:13.0 359:24.0 360:39.0 362:43.0 363:28.0 366:17.0 369:44.0 376:29.0 394:24.0 396:37.0 398:49.0 411:29.0 413:37.0 426:21.0 431:11.0 434:16.0 441:8.0 452:10.0 468:44.0 470:46.0 472:15.0 474:24.0 476:22.0 478:38.0 481:40.0 483:28.0 492:54.0 493:21.0 494:16.0 500:16.0
6-deoxyglucose	573663	117	C08352	441480	SHZGCJCMOBCMKK-DVKNGEFBSA-N	85:1382.0 86:894.0 87:839.0 88:367.0 89:5317.0 90:407.0 91:305.0 95:82.0 96:126.0 97:153.0 98:192.0 99:868.0 100:2605.0 101:2321.0 102:1181.0 103:5551.0 104:561.0 105:2504.0 106:242.0 107:146.0 108:149.0 109:70.0 110:120.0 111:250.0 112:338.0 113:533.0 114:1548.0 115:2124.0 116:1054.0 117:90320.0 118:9236.0 119:3823.0 120:191.0 121:50.0 122:58.0 124:133.0 125:98.0 126:205.0 127:703.0 128:771.0 129:7381.0 130:1805.0 131:6409.0 132:758.0 133:6297.0 134:747.0 135:454.0 136:87.0 138:56.0 140:110.0 141:165.0 142:406.0 143:1372.0 144:222.0 145:539.0 146:87.0 147:16936.0 148:2614.0 149:1943.0 150:187.0 151:106.0 153:47.0 154:169.0 155:134.0 156:151.0 157:319.0 158:315.0 159:88.0 160:14702.0 161:4245.0 162:809.0 163:760.0 164:109.0 166:27.0 167:55.0 168:55.0 169:41.0 170:140.0 171:131.0 172:213.0 173:328.0 177:153.0 178:62.0 179:37.0 180:55.0 181:90.0 182:169.0 183:60.0 184:60.0 185:30.0 186:123.0 187:37.0 188:87.0 189:1535.0 190:377.0 191:1234.0 192:224.0 193:119.0 194:58.0 198:96.0 199:45.0 200:105.0 201:720.0 202:203.0 203:1191.0 204:1881.0 205:1238.0 206:313.0 207:232.0 210:32.0 211:16.0 212:97.0 214:92.0 215:145.0 216:437.0 217:3845.0 218:886.0 219:2084.0 220:350.0 221:456.0 222:90.0 223:70.0 224:40.0 225:48.0 226:31.0 227:32.0 228:258.0 229:128.0 230:129.0 231:806.0 232:323.0 233:908.0 234:485.0 235:139.0 236:50.0 237:25.0 238:27.0 240:41.0 241:46.0 242:34.0 243:97.0 244:282.0 245:141.0 246:142.0 247:70.0 248:54.0 249:28.0 251:24.0 253:39.0 254:46.0 256:177.0 257:50.0 258:72.0 259:29.0 260:472.0 261:123.0 262:139.0 263:25.0 265:35.0 267:19.0 270:87.0 272:95.0 273:65.0 274:302.0 275:84.0 276:42.0 277:3097.0 278:844.0 279:388.0 280:98.0 281:46.0 283:40.0 284:42.0 285:34.0 286:57.0 287:42.0 288:56.0 290:48.0 291:244.0 292:95.0 293:171.0 294:58.0 295:15.0 296:33.0 297:42.0 299:23.0 300:18.0 301:35.0 302:79.0 304:100.0 305:238.0 306:128.0 307:292.0 308:69.0 309:47.0 310:50.0 311:41.0 312:14.0 313:23.0 315:38.0 316:40.0 317:32.0 318:38.0 319:243.0 320:114.0 321:873.0 322:282.0 323:137.0 324:20.0 325:31.0 326:32.0 328:23.0 330:34.0 332:32.0 333:60.0 334:52.0 335:35.0 337:26.0 340:21.0 342:36.0 343:24.0 344:51.0 346:31.0 348:25.0 349:20.0 350:38.0 352:20.0 355:26.0 359:28.0 362:41.0 363:29.0 364:153.0 366:42.0 369:33.0 374:25.0 375:24.0 376:30.0 377:60.0 382:31.0 383:44.0 386:40.0 387:33.0 393:36.0 394:44.0 395:33.0 398:23.0 403:24.0 406:46.0 408:22.0 409:31.0 410:28.0 411:24.0 415:25.0 418:28.0 419:34.0 421:12.0 424:25.0 425:41.0 427:36.0 428:32.0 430:18.0 431:26.0 432:23.0 435:27.0 439:14.0 443:30.0 446:28.0 451:20.0 452:23.0 455:15.0 458:29.0 459:23.0 460:31.0 464:30.0 468:48.0 475:37.0 476:37.0 478:19.0 479:34.0 483:28.0 494:25.0 499:49.0
5-aminovaleric acid	540425	174	C00431	138	JJMDCOVWQOJGCB-UHFFFAOYSA-N	85:369.0 86:10350.0 87:1290.0 88:826.0 89:171.0 90:349.0 91:794.0 92:175.0 93:16.0 94:755.0 98:386.0 99:226.0 100:8033.0 101:1381.0 102:1524.0 103:1205.0 104:425.0 105:143.0 106:393.0 107:239.0 108:12.0 111:7.0 112:401.0 113:1004.0 114:819.0 115:408.0 116:220.0 117:634.0 118:164.0 119:364.0 120:371.0 121:525.0 122:101.0 124:97.0 125:53.0 126:1504.0 127:324.0 128:185.0 129:1067.0 130:2254.0 131:1739.0 132:1198.0 133:473.0 134:1095.0 136:216.0 137:36.0 138:164.0 139:115.0 140:52.0 141:332.0 142:663.0 143:177.0 144:252.0 145:67.0 146:1133.0 147:3651.0 148:452.0 149:144.0 151:21.0 152:282.0 153:7.0 154:17.0 156:636.0 157:14.0 158:1131.0 159:266.0 160:293.0 162:89.0 163:55.0 164:1039.0 169:232.0 171:42.0 172:541.0 174:27892.0 175:4933.0 176:2461.0 177:370.0 178:120.0 180:323.0 181:81.0 182:13.0 184:15.0 186:66.0 187:108.0 188:43.0 189:608.0 190:204.0 191:296.0 192:2758.0 193:173.0 194:54.0 197:17.0 199:12.0 200:143.0 201:11.0 202:101.0 204:1401.0 208:36.0 209:1.0 210:6.0 215:108.0 216:13.0 218:3671.0 219:260.0 220:83.0 221:92.0 225:63.0 229:122.0 230:39.0 231:21.0 237:113.0 238:14.0 241:3.0 246:2.0 253:1.0 257:82.0 258:14.0 265:38.0 266:150.0 267:46.0 268:18.0 271:6.0 273:44.0 281:2.0 291:93.0 294:17.0 295:1.0 327:269.0 328:112.0 333:24.0 334:72.0 350:4.0 364:2.0 431:35.0 474:10.0 480:47.0
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 99:110.0 100:926.0 102:103.0 103:924.0 104:382.0 105:205.0 107:273.0 108:181.0 109:237.0 110:52.0 111:54.0 112:151.0 113:137.0 114:118.0 115:619.0 116:25.0 117:1204.0 118:246.0 119:2.0 120:165.0 121:272.0 122:78.0 126:804.0 128:1.0 129:116.0 130:67.0 131:85.0 132:195.0 133:25.0 134:349.0 135:418.0 136:184.0 137:84.0 138:18.0 140:177.0 143:243.0 144:24.0 145:22.0 146:102.0 147:1669.0 148:27.0 149:544.0 150:150.0 151:315.0 153:6.0 155:105.0 156:84.0 157:117.0 158:5.0 160:51.0 161:5.0 163:60.0 168:39.0 169:15.0 170:45.0 171:255.0 172:32.0 173:40.0 175:77.0 176:14.0 177:94.0 178:10.0 179:323.0 180:75.0 181:25.0 182:69.0 184:172.0 185:24.0 186:1.0 188:11.0 189:142.0 190:115.0 191:10.0 192:1864.0 193:2811.0 194:522.0 195:263.0 199:182.0 202:40.0 204:182.0 205:67.0 206:37.0 207:148.0 208:12.0 210:26.0 212:34.0 215:125.0 216:23.0 218:2562.0 219:796.0 220:302.0 221:15.0 222:3.0 223:3496.0 224:788.0 225:234.0 226:45.0 228:18.0 230:64.0 231:335.0 232:148.0 233:18.0 235:12.0 236:5.0 237:28.0 241:46.0 242:40.0 243:21.0 244:1.0 245:2.0 246:4.0 248:25.0 252:32.0 256:159.0 258:158.0 259:186.0 261:146.0 263:2.0 266:142.0 267:3126.0 268:862.0 269:277.0 270:60.0 271:18.0 272:267.0 273:92.0 274:28.0 275:85.0 276:59.0 277:2.0 278:1.0 281:101.0 282:571.0 283:128.0 284:27.0 289:267.0 290:47.0 291:47.0 292:13.0 293:26.0 294:5.0 295:1.0 299:29.0 301:47.0 305:8.0 306:2.0 307:1.0 314:62.0 318:7.0 320:34.0 321:1.0 329:40.0 333:4.0 334:4.0 338:7.0 349:15.0 351:10.0 354:10.0 359:17.0 361:12.0 362:7.0 364:8.0 366:2.0 371:18.0 383:14.0 385:22.0 389:7.0 390:16.0 391:58.0 394:13.0 398:30.0 406:1.0 412:31.0 414:10.0 421:1.0 423:18.0 424:2.0 425:1.0 434:5.0 439:2.0 445:10.0 446:1.0 458:9.0 463:6.0 466:2.0 470:7.0 471:13.0 473:18.0 477:7.0 483:1.0 484:14.0 485:7.0 487:4.0 489:2.0 492:47.0 494:1.0 500:24.0
4-aminobutyric acid	488730	304	C00334	119	BTCSSZJGUNDROE-UHFFFAOYSA-N	85:2931.0 86:36127.0 88:1868.0 89:824.0 90:367.0 91:21.0 92:27.0 93:383.0 94:61.0 95:474.0 96:289.0 97:896.0 98:1926.0 99:2673.0 100:23284.0 101:4921.0 102:4701.0 103:1487.0 104:675.0 105:715.0 106:24.0 107:184.0 108:203.0 109:406.0 110:716.0 111:335.0 112:2089.0 113:1884.0 114:3527.0 115:3212.0 116:3300.0 117:5040.0 118:1020.0 119:1376.0 120:195.0 121:54.0 122:39.0 123:55.0 124:233.0 125:201.0 126:695.0 127:750.0 128:1904.0 129:2479.0 130:8748.0 131:8086.0 132:2534.0 133:10377.0 134:1719.0 135:870.0 136:287.0 137:75.0 138:111.0 139:163.0 140:2627.0 141:840.0 142:9851.0 143:11539.0 144:2963.0 145:1333.0 146:4278.0 147:64119.0 148:10687.0 149:6221.0 150:736.0 151:258.0 152:20.0 153:184.0 154:376.0 155:175.0 157:599.0 158:3264.0 159:640.0 160:649.0 161:355.0 162:92.0 164:120.0 165:15.0 166:19.0 168:48.0 169:168.0 170:650.0 171:1117.0 172:5187.0 173:1311.0 174:125497.0 175:23155.0 176:10451.0 177:1324.0 178:203.0 180:107.0 182:126.0 183:582.0 184:249.0 185:169.0 186:1005.0 187:500.0 188:204.0 189:23.0 190:114.0 191:158.0 192:46.0 193:38.0 195:38.0 198:129.0 199:12.0 200:757.0 201:218.0 202:70.0 203:55.0 204:346.0 205:112.0 206:143.0 207:132.0 208:32.0 209:45.0 211:62.0 212:18.0 213:85.0 214:2330.0 215:446.0 216:8413.0 217:1722.0 218:833.0 219:855.0 220:154.0 221:494.0 222:331.0 223:139.0 224:65.0 225:52.0 226:139.0 228:142.0 229:5.0 230:674.0 231:271.0 232:431.0 234:73.0 235:7.0 236:154.0 237:484.0 238:156.0 239:41.0 241:7.0 242:12.0 244:81.0 246:3528.0 247:734.0 248:332.0 249:37.0 250:7.0 252:51.0 254:11.0 256:13.0 264:45.0 268:57.0 273:3.0 275:67.0 276:215.0 278:14.0 279:44.0 281:6.0 283:102.0 288:175.0 289:6.0 294:65.0 295:66.0 297:31.0 299:116.0 300:61.0 302:34.0 303:76.0 304:15710.0 305:4628.0 306:2240.0 307:385.0 308:148.0 314:97.0 318:5.0 323:19.0 325:31.0 326:4.0 341:50.0 342:25.0 343:26.0 345:2.0 351:61.0 352:28.0 355:53.0 371:319.0 372:88.0 394:11.0 449:2.0 454:8.0 475:13.0 483:13.0 487:14.0
3-phenyllactic acid	516011	193				90:151.0 91:4047.0 92:276.0 93:36.0 101:283.0 103:861.0 104:675.0 105:348.0 115:199.0 117:554.0 118:76.0 119:236.0 120:23.0 121:151.0 123:19.0 131:1334.0 132:204.0 133:1618.0 134:213.0 135:228.0 137:22.0 144:30.0 147:9562.0 148:1737.0 149:951.0 150:54.0 161:262.0 163:188.0 164:41.0 169:74.0 175:49.0 176:17.0 177:84.0 178:39.0 190:53.0 191:160.0 192:127.0 193:7922.0 194:979.0 195:193.0 205:277.0 217:136.0 218:26.0 219:350.0 220:1026.0 221:153.0 222:28.0 226:29.0 232:19.0 251:15.0 267:371.0 268:120.0 269:30.0 283:16.0 295:194.0 296:48.0 297:24.0 350:16.0 362:15.0 363:22.0 371:17.0 387:22.0 401:18.0 444:17.0 482:14.0
3-hydroxypropionic acid	269265	177	C01013	68152	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	85:317.0 87:1774.0 88:555.0 89:599.0 90:145.0 92:72.0 94:12.0 97:21.0 98:250.0 99:13.0 100:2863.0 101:1816.0 102:1129.0 103:1749.0 104:165.0 105:296.0 106:148.0 107:346.0 108:79.0 110:47.0 111:3.0 112:18.0 114:15.0 115:504.0 116:1895.0 117:741.0 118:214.0 124:3.0 125:97.0 127:452.0 128:11.0 129:912.0 130:261.0 131:1035.0 132:105.0 133:1862.0 134:111.0 135:188.0 139:1.0 140:13.0 142:22.0 143:205.0 144:26.0 145:66.0 147:28646.0 148:4716.0 149:2312.0 150:189.0 151:130.0 156:17.0 158:75.0 159:18.0 160:20.0 163:149.0 164:23.0 167:2.0 173:17.0 175:24.0 177:5981.0 178:1098.0 179:469.0 180:75.0 182:13.0 183:24.0 184:78.0 190:2.0 199:68.0 203:2.0 204:5.0 217:43.0 219:3455.0 220:745.0 221:260.0 222:17.0 226:17.0 233:18.0 234:34.0 240:11.0 249:15.0 251:10.0 258:16.0 264:3.0 266:19.0 273:26.0 274:11.0 280:20.0 283:9.0 301:2.0 302:13.0 304:12.0 311:16.0 312:10.0 316:26.0 319:25.0 320:6.0 324:8.0 326:8.0 332:25.0 334:5.0 335:49.0 341:17.0 343:16.0 344:13.0 346:10.0 348:18.0 354:11.0 355:18.0 357:16.0 373:5.0 374:10.0 376:13.0 378:4.0 385:17.0 388:13.0 391:15.0 394:26.0 400:2.0 405:1.0 408:20.0 412:20.0 413:12.0 415:16.0 422:3.0 426:2.0 434:9.0 441:12.0 444:12.0 452:6.0 459:5.0 461:33.0 462:12.0 464:31.0 468:20.0 472:5.0 477:3.0 480:4.0 482:42.0 485:15.0 487:26.0 489:18.0 490:17.0 494:24.0
3-hydroxyphenylacetic acid	527648	164	C05593	12122	FVMDYYGIDFPZAX-UHFFFAOYSA-N	88:403.0 89:1968.0 90:785.0 91:466.0 92:69.0 94:4.0 95:264.0 96:6.0 97:9.0 98:68.0 99:48.0 100:15.0 101:501.0 102:233.0 103:1057.0 104:282.0 105:1724.0 106:281.0 107:122.0 108:247.0 109:95.0 110:133.0 111:66.0 112:213.0 113:330.0 114:171.0 115:2107.0 116:239.0 117:2387.0 118:279.0 119:250.0 121:128.0 122:5.0 123:17.0 124:48.0 126:30.0 127:55.0 128:255.0 129:2636.0 130:687.0 131:1253.0 132:157.0 133:2529.0 134:464.0 135:827.0 136:58.0 137:96.0 138:2.0 139:13.0 140:103.0 141:74.0 142:87.0 143:273.0 145:211.0 146:25.0 147:10238.0 148:1447.0 149:2379.0 150:323.0 151:221.0 152:37.0 153:8.0 155:199.0 157:64.0 159:477.0 160:8.0 161:630.0 162:131.0 163:1010.0 164:5265.0 165:1085.0 166:353.0 167:169.0 168:57.0 169:71.0 171:315.0 172:30.0 175:261.0 177:339.0 178:126.0 179:462.0 180:210.0 181:72.0 182:9.0 183:77.0 184:79.0 185:29.0 187:23.0 188:92.0 189:499.0 190:79.0 191:876.0 192:57.0 193:238.0 195:29.0 197:47.0 200:71.0 203:473.0 204:311.0 205:2356.0 206:533.0 207:273.0 208:56.0 209:179.0 210:15.0 211:64.0 212:8.0 213:55.0 214:12.0 216:146.0 217:148.0 221:202.0 222:57.0 224:35.0 225:41.0 226:138.0 227:202.0 228:20.0 231:5552.0 232:1187.0 233:535.0 234:50.0 235:36.0 236:31.0 237:108.0 240:70.0 241:120.0 242:31.0 243:54.0 244:146.0 245:141.0 250:6.0 252:932.0 253:221.0 254:31.0 255:58.0 256:203.0 257:12.0 259:9.0 263:39.0 265:119.0 272:24.0 274:48.0 277:13.0 278:19.0 281:1424.0 282:278.0 283:111.0 286:2.0 287:48.0 292:6.0 296:1302.0 297:241.0 298:140.0 299:13.0 300:64.0 301:20.0 314:176.0 315:27.0 319:12.0 325:19.0 337:1.0 344:12.0 347:16.0 352:23.0 362:3.0 363:15.0 368:28.0 374:35.0 383:28.0 387:23.0 390:17.0 396:9.0 410:1.0 413:10.0 415:23.0 421:5.0 423:7.0 434:4.0 440:5.0 451:35.0 453:23.0 455:7.0 461:6.0 465:12.0 470:17.0 473:47.0 484:31.0 492:10.0 495:21.0
3-hydroxypalmitic acid	774930	233		15569776	CBWALJHXHCJYTE-OAHLLOKOSA-N	85:352.0 87:92.0 88:53.0 91:242.0 93:193.0 95:752.0 96:217.0 97:1171.0 98:57.0 99:263.0 101:1676.0 102:193.0 103:806.0 104:70.0 109:304.0 110:38.0 111:545.0 113:159.0 115:268.0 117:1552.0 118:97.0 119:239.0 121:167.0 123:76.0 125:190.0 129:875.0 130:935.0 131:673.0 133:1543.0 134:176.0 135:260.0 137:50.0 139:70.0 143:774.0 144:83.0 145:150.0 146:16.0 147:9081.0 148:1240.0 149:1302.0 150:149.0 151:90.0 157:121.0 171:89.0 172:40.0 173:37.0 175:96.0 177:135.0 185:81.0 189:1468.0 190:246.0 191:580.0 192:127.0 193:49.0 199:55.0 203:93.0 204:422.0 205:76.0 208:38.0 215:36.0 217:800.0 218:191.0 219:123.0 231:35.0 233:3352.0 234:722.0 235:318.0 236:66.0 237:35.0 273:19.0 274:17.0 285:668.0 286:341.0 287:70.0 298:71.0 305:32.0 311:112.0 312:60.0 319:17.0 356:13.0 359:236.0 360:176.0 361:95.0 365:12.0 385:124.0 386:104.0 391:28.0 400:28.0 401:377.0 402:194.0 403:105.0 404:45.0 406:23.0 447:22.0 482:19.0
3-hydroxybutyric acid	278632	191	C01089	92135	WHBMMWSBFZVSSR-GSVOUGTGSA-N	85:131.0 87:1473.0 88:6305.0 89:1090.0 90:120.0 91:68.0 95:57.0 96:101.0 98:187.0 99:1246.0 100:1071.0 101:2671.0 102:480.0 105:239.0 112:38.0 113:234.0 115:3134.0 116:423.0 117:29724.0 118:3054.0 119:1586.0 121:72.0 125:44.0 128:13.0 129:229.0 130:4368.0 131:1815.0 132:261.0 133:5879.0 134:969.0 135:540.0 139:28.0 141:46.0 144:210.0 146:140.0 147:40360.0 148:7485.0 149:5505.0 150:460.0 151:191.0 157:184.0 158:83.0 159:121.0 160:20.0 162:28.0 164:53.0 169:16.0 175:109.0 176:62.0 181:25.0 182:37.0 183:21.0 184:174.0 185:51.0 187:19.0 189:1140.0 190:116.0 191:11389.0 192:2259.0 193:1024.0 194:123.0 195:53.0 196:35.0 197:13.0 202:20.0 203:62.0 204:835.0 205:107.0 206:112.0 211:31.0 212:25.0 224:10.0 226:17.0 228:18.0 231:126.0 233:2613.0 234:973.0 235:461.0 238:9.0 242:10.0 248:19.0 252:32.0 256:8.0 272:17.0 284:37.0 286:7.0 287:19.0 289:21.0 293:11.0 298:32.0 306:19.0 314:22.0 315:18.0 316:15.0 318:26.0 326:34.0 330:17.0 332:15.0 338:7.0 360:5.0 367:19.0 371:33.0 377:14.0 381:24.0 382:11.0 386:32.0 390:23.0 395:25.0 398:32.0 400:15.0 402:32.0 412:11.0 415:33.0 418:24.0 422:10.0 424:6.0 429:37.0 440:18.0 447:12.0 448:21.0 450:33.0 453:10.0 454:27.0 458:13.0 459:18.0 462:35.0 466:15.0 471:15.0 479:15.0 483:25.0 485:18.0 486:34.0 493:32.0 494:38.0 495:27.0 497:30.0
3-hydroxy-3-methylglutaric acid	521554	247	C03761	1662	NPOAOTPXWNWTSH-UHFFFAOYSA-N	85:626.0 88:16.0 99:275.0 100:730.0 101:73.0 102:61.0 103:177.0 105:4.0 109:1920.0 110:105.0 111:74.0 112:83.0 113:58.0 114:82.0 115:2396.0 116:497.0 117:648.0 119:126.0 122:1.0 128:36.0 129:150.0 131:335.0 133:955.0 134:20.0 135:5.0 140:38.0 141:84.0 142:47.0 144:16.0 147:3623.0 148:545.0 149:525.0 150:59.0 151:23.0 157:174.0 159:95.0 163:168.0 164:7.0 170:7.0 171:247.0 172:45.0 183:513.0 184:30.0 188:42.0 189:270.0 190:5.0 191:84.0 198:37.0 199:1241.0 200:148.0 201:103.0 203:410.0 204:193.0 205:99.0 215:59.0 216:5.0 217:15.0 224:8.0 226:10.0 229:24.0 231:992.0 232:174.0 233:35.0 241:16.0 244:29.0 246:14.0 247:1252.0 248:237.0 249:61.0 257:5.0 273:715.0 274:125.0 275:59.0 292:6.0 307:46.0 329:74.0 330:39.0 344:1.0 363:250.0 364:109.0 399:2.0 467:1.0
3-aminoisobutyric acid	452655	248	C05145	64956	QCHPKSFMDHPSNR-UHFFFAOYSA-N	85:597.0 86:13016.0 87:1490.0 88:949.0 89:797.0 90:166.0 92:362.0 93:86.0 98:30.0 100:7092.0 101:1294.0 102:1025.0 103:128.0 105:276.0 107:6192.0 108:70.0 112:39.0 113:827.0 114:1152.0 115:687.0 116:561.0 117:328.0 118:776.0 119:537.0 120:118.0 122:127.0 125:28.0 126:183.0 129:421.0 131:2577.0 132:376.0 133:6354.0 135:228.0 136:597.0 140:81.0 142:450.0 144:69.0 145:74.0 146:715.0 147:7387.0 148:1511.0 149:542.0 151:121.0 152:87.0 158:252.0 160:1872.0 161:301.0 162:163.0 166:2.0 170:16.0 171:53.0 172:544.0 173:152.0 174:33683.0 175:6070.0 176:2590.0 177:87.0 178:94.0 180:130.0 184:1172.0 185:815.0 186:1113.0 187:133.0 188:101.0 190:63.0 200:22.0 201:90.0 203:19.0 204:145.0 214:6.0 216:59.0 231:12.0 236:6.0 246:209.0 248:7590.0 249:2043.0 250:857.0 251:161.0 252:25.0 288:23.0 302:46.0 304:1925.0 305:450.0 306:289.0 307:16.0 316:16.0 341:43.0 353:3.0 355:39.0 368:2.0 384:32.0 404:28.0 475:38.0
3,6-anhydro-D-galactose	588886	231	C06474	16069996	WZYRMLAWNVOIEX-BGPJRJDNSA-N	85:192.0 86:135.0 87:64.0 88:217.0 89:4369.0 90:296.0 91:328.0 92:63.0 93:171.0 94:173.0 95:2021.0 96:291.0 97:94.0 98:608.0 99:333.0 100:613.0 101:2506.0 102:326.0 103:4816.0 104:494.0 105:1735.0 106:197.0 107:96.0 108:60.0 109:30.0 110:66.0 111:435.0 112:245.0 113:287.0 114:68.0 115:458.0 116:580.0 117:2812.0 118:407.0 119:583.0 121:215.0 122:64.0 123:123.0 124:59.0 125:104.0 126:952.0 127:256.0 128:211.0 129:666.0 130:92.0 131:1314.0 132:201.0 133:4904.0 134:464.0 135:416.0 137:76.0 138:13.0 139:173.0 140:123.0 141:91.0 142:8329.0 143:1466.0 144:307.0 145:124.0 146:19.0 147:8079.0 148:1189.0 149:694.0 150:73.0 151:29.0 153:111.0 154:58.0 156:138.0 157:95.0 158:116.0 159:102.0 160:51.0 161:56.0 162:28.0 163:346.0 164:33.0 166:59.0 167:546.0 168:144.0 169:430.0 170:278.0 171:26.0 172:144.0 173:89.0 174:98.0 175:117.0 179:36.0 180:52.0 181:128.0 182:20.0 183:10.0 184:70.0 185:81.0 186:14.0 187:11.0 188:7.0 189:237.0 190:91.0 191:407.0 192:84.0 194:34.0 195:99.0 196:85.0 197:4.0 198:49.0 199:733.0 200:354.0 201:576.0 202:79.0 203:19.0 204:278.0 205:1083.0 206:213.0 207:110.0 210:47.0 211:54.0 212:102.0 213:79.0 214:57.0 215:8.0 216:58.0 217:1059.0 218:154.0 219:91.0 220:16.0 225:181.0 226:103.0 227:96.0 228:43.0 230:47.0 231:15504.0 232:2690.0 233:844.0 234:88.0 239:8.0 241:36.0 242:34.0 243:307.0 244:81.0 245:39.0 254:26.0 255:32.0 257:169.0 258:47.0 259:35.0 268:23.0 269:51.0 271:98.0 273:154.0 274:29.0 277:58.0 279:13.0 284:52.0 285:79.0 286:34.0 287:36.0 291:14.0 299:45.0 300:12.0 301:14.0 307:182.0 308:64.0 309:30.0 311:6.0 315:390.0 316:210.0 317:92.0 319:10.0 323:16.0 324:10.0 327:9.0 330:29.0 331:63.0 333:149.0 334:9.0 335:17.0 336:24.0 339:25.0 343:16.0 346:12.0 358:20.0 360:23.0 361:10.0 370:15.0 373:23.0 374:10.0 375:24.0 376:8.0 381:12.0 384:15.0 387:15.0 398:14.0 403:18.0 404:36.0 405:186.0 406:86.0 407:76.0 410:17.0 421:108.0 422:40.0 423:18.0 424:20.0 443:24.0 444:16.0 445:13.0 455:10.0 457:13.0 459:15.0 460:15.0 466:18.0 486:13.0 487:11.0 498:15.0
3,4-dihydroxyphenylacetic acid	625046	179	C01161	547	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	85:28.0 86:102.0 87:5.0 89:63.0 90:1.0 91:12.0 92:18.0 93:81.0 94:23.0 95:280.0 96:478.0 97:77.0 98:92.0 99:17.0 104:301.0 107:13.0 109:25.0 110:87.0 117:55.0 118:1.0 119:43.0 128:53.0 131:119.0 133:167.0 134:73.0 135:15.0 136:3.0 137:13.0 139:14.0 141:26.0 147:242.0 149:231.0 151:8.0 161:17.0 163:69.0 164:8.0 166:5.0 169:14.0 170:12.0 171:29.0 176:18.0 177:22.0 178:57.0 179:2366.0 180:295.0 181:138.0 182:16.0 183:29.0 184:55.0 193:77.0 196:10.0 199:8.0 200:19.0 208:1.0 209:46.0 210:8.0 211:81.0 217:56.0 218:4.0 223:23.0 225:58.0 228:36.0 229:6.0 234:50.0 237:400.0 238:61.0 245:12.0 251:51.0 252:20.0 253:50.0 254:59.0 255:5.0 261:26.0 264:13.0 265:50.0 266:8.0 267:588.0 268:145.0 269:52.0 270:12.0 271:2.0 272:2.0 273:69.0 274:10.0 281:76.0 282:4.0 284:5.0 286:8.0 288:20.0 294:1.0 298:5.0 299:20.0 300:3.0 301:25.0 305:5.0 315:38.0 318:18.0 319:4.0 326:22.0 329:17.0 334:2.0 337:8.0 340:50.0 341:2.0 342:6.0 347:18.0 348:25.0 351:17.0 353:29.0 355:6.0 358:4.0 361:13.0 365:15.0 366:12.0 367:8.0 369:83.0 370:18.0 371:18.0 373:20.0 375:10.0 376:21.0 380:3.0 382:20.0 384:378.0 385:190.0 386:84.0 387:15.0 391:12.0 395:8.0 396:13.0 397:8.0 402:2.0 407:1.0 408:9.0 410:23.0 413:15.0 424:2.0 426:20.0 427:4.0 430:44.0 432:21.0 436:7.0 443:11.0 446:9.0 447:23.0 448:4.0 453:14.0 459:1.0 462:8.0 465:17.0 469:7.0 471:4.0 477:9.0 479:15.0 481:9.0 482:9.0 483:14.0 484:11.0 486:13.0 488:7.0 489:4.0 494:3.0 496:9.0 497:26.0 499:1.0 500:4.0
3,4-dihydroxyhydrocinnamic acid NIST	673176	179	C10447	348154	DZAUWHJDUNRCTF-UHFFFAOYSA-N	86:57.0 88:2.0 89:62.0 91:247.0 93:29.0 95:307.0 98:55.0 100:233.0 101:210.0 103:148.0 104:129.0 105:148.0 107:217.0 108:38.0 109:71.0 110:8.0 111:71.0 112:54.0 113:469.0 114:111.0 115:183.0 116:91.0 117:147.0 119:382.0 120:201.0 121:24.0 122:57.0 123:94.0 126:18.0 129:72.0 130:135.0 131:466.0 134:44.0 135:65.0 136:344.0 137:95.0 139:47.0 140:6.0 141:102.0 142:161.0 143:60.0 144:161.0 146:24.0 147:722.0 148:40.0 149:510.0 150:114.0 152:58.0 153:45.0 154:19.0 157:50.0 160:68.0 161:97.0 162:126.0 163:2.0 164:190.0 165:13.0 168:35.0 170:20.0 171:168.0 172:2.0 173:1.0 174:9.0 175:266.0 176:6.0 177:167.0 178:55.0 179:6411.0 180:665.0 181:314.0 184:3.0 188:42.0 191:43.0 192:285.0 193:295.0 196:4.0 203:15.0 207:74.0 211:40.0 214:23.0 215:1.0 217:129.0 222:96.0 223:50.0 226:11.0 233:27.0 235:9.0 237:27.0 238:12.0 241:122.0 246:11.0 247:2.0 250:1.0 251:1.0 252:2.0 253:2.0 255:73.0 259:155.0 263:20.0 264:2.0 265:174.0 266:221.0 267:1251.0 268:306.0 269:116.0 275:5.0 280:464.0 281:127.0 282:45.0 284:7.0 285:37.0 287:27.0 288:1.0 294:4.0 295:60.0 296:156.0 297:71.0 298:43.0 299:10.0 301:1.0 302:12.0 309:188.0 310:29.0 311:16.0 319:98.0 340:3.0 341:136.0 354:5.0 355:9.0 371:1.0 381:1.0 383:115.0 384:64.0 385:69.0 391:1.0 394:1.0 395:1.0 398:818.0 399:300.0 400:127.0 401:69.0 415:24.0 430:5.0 433:6.0 450:1.0 469:1.0 472:2.0 495:9.0
3,4-dihydroxycinnamic acid	748847	219	C01197	689043	QAIPRVGONGVQAS-DUXPYHPUSA-N	85:1780.0 86:20.0 87:24.0 88:1684.0 89:4807.0 90:388.0 91:739.0 92:85.0 93:33.0 94:49.0 95:700.0 97:1259.0 98:647.0 99:413.0 101:816.0 102:963.0 103:1469.0 104:421.0 105:1160.0 106:113.0 107:601.0 108:95.0 109:940.0 110:199.0 111:64.0 112:116.0 113:303.0 115:3976.0 116:1253.0 117:4062.0 118:601.0 119:1232.0 120:1.0 121:523.0 122:115.0 123:7.0 124:63.0 125:51.0 127:648.0 128:467.0 129:1690.0 130:444.0 131:2606.0 132:522.0 133:3179.0 134:225.0 135:3408.0 136:577.0 137:1098.0 138:184.0 139:343.0 141:430.0 142:222.0 143:2647.0 144:254.0 145:1333.0 146:43.0 147:5029.0 148:1085.0 149:1251.0 150:94.0 151:185.0 153:33.0 155:120.0 157:520.0 158:32.0 159:514.0 160:1819.0 161:2110.0 162:407.0 163:2809.0 164:280.0 165:276.0 166:100.0 167:165.0 168:70.0 169:200.0 170:3.0 171:266.0 172:78.0 173:570.0 174:169.0 175:2718.0 176:469.0 177:546.0 178:60.0 179:1096.0 180:180.0 181:159.0 183:105.0 184:118.0 185:452.0 187:314.0 188:68.0 189:1319.0 190:1207.0 191:15520.0 192:2789.0 193:1453.0 194:199.0 195:310.0 196:143.0 197:67.0 199:657.0 200:136.0 201:189.0 202:9.0 203:1497.0 204:340.0 205:825.0 206:307.0 207:347.0 208:5.0 209:323.0 210:80.0 211:125.0 213:272.0 214:63.0 215:51.0 216:442.0 217:514.0 218:587.0 219:80049.0 220:13502.0 221:4393.0 222:627.0 223:801.0 224:138.0 225:75.0 227:105.0 229:3.0 231:132.0 232:73.0 233:2117.0 234:507.0 235:363.0 236:70.0 237:53.0 238:75.0 239:95.0 240:51.0 243:3.0 244:18.0 245:40.0 247:312.0 248:137.0 249:6334.0 250:1453.0 251:852.0 252:118.0 255:273.0 257:14.0 258:1.0 259:141.0 260:40.0 261:91.0 262:85.0 263:375.0 264:111.0 265:457.0 266:115.0 267:1354.0 268:209.0 270:86.0 275:112.0 277:161.0 278:355.0 279:176.0 280:439.0 281:194.0 282:26.0 284:27.0 286:6.0 287:16.0 288:11.0 289:26.0 290:81.0 291:489.0 292:810.0 293:2777.0 294:792.0 295:314.0 296:89.0 297:25.0 298:355.0 302:59.0 303:45.0 306:69.0 307:3583.0 308:1293.0 309:453.0 310:77.0 311:104.0 312:4.0 313:57.0 314:22.0 315:4.0 316:2.0 318:34.0 320:16.0 321:3.0 322:80.0 323:135.0 324:143.0 325:102.0 326:85.0 332:6.0 334:4.0 337:225.0 339:47.0 341:30.0 347:1.0 351:3.0 354:13.0 355:226.0 356:40.0 357:14.0 358:6.0 364:4.0 366:10.0 367:34.0 368:2.0 369:4.0 374:2.0 375:2.0 378:4.0 380:235.0 381:4951.0 382:2311.0 383:914.0 384:340.0 385:79.0 386:27.0 387:78.0 388:42.0 389:12.0 392:47.0 393:22.0 394:35.0 395:719.0 396:15032.0 397:5973.0 398:2902.0 399:858.0 400:125.0 401:33.0 405:3.0 424:3.0 429:2.0 432:8.0 441:1.0 443:9.0 454:4.0 472:7.0 478:9.0 492:3.0 493:10.0
3,4-dihydroxybenzoic acid	620200	193	C00230	72	YQUVCSBJEUQKSH-UHFFFAOYSA-N	89:294.0 91:134.0 93:177.0 95:84.0 99:23.0 101:1.0 105:717.0 106:34.0 107:597.0 108:35.0 109:434.0 110:81.0 114:14.0 116:27.0 119:71.0 121:58.0 122:15.0 123:183.0 127:81.0 130:7.0 133:258.0 134:189.0 135:133.0 136:54.0 137:2319.0 138:203.0 139:29.0 141:73.0 142:124.0 143:107.0 144:53.0 149:8.0 151:103.0 152:33.0 157:315.0 160:202.0 161:42.0 162:19.0 163:433.0 164:141.0 165:2034.0 166:273.0 167:72.0 173:11.0 174:35.0 178:86.0 179:519.0 181:31.0 183:69.0 184:122.0 193:22233.0 194:3160.0 195:1208.0 196:172.0 197:36.0 202:28.0 204:13.0 206:15.0 207:171.0 209:77.0 212:45.0 213:69.0 216:21.0 217:520.0 219:16.0 221:305.0 222:51.0 223:1672.0 224:319.0 225:145.0 226:54.0 230:24.0 235:14.0 237:45.0 239:17.0 244:68.0 245:20.0 251:25.0 253:101.0 256:93.0 257:73.0 258:32.0 259:21.0 263:24.0 264:5.0 266:22.0 267:804.0 268:98.0 269:60.0 271:8.0 273:78.0 275:4.0 279:39.0 280:21.0 281:734.0 282:183.0 283:110.0 287:7.0 291:9.0 292:5.0 295:1.0 300:11.0 303:4.0 306:2.0 307:48.0 310:7.0 311:1547.0 312:557.0 313:179.0 316:16.0 324:28.0 326:3.0 330:19.0 337:1.0 338:7.0 341:76.0 346:13.0 347:12.0 348:18.0 349:5.0 350:14.0 351:1.0 353:17.0 354:32.0 355:1767.0 356:572.0 357:196.0 358:72.0 359:23.0 360:4.0 362:14.0 363:14.0 366:21.0 369:138.0 370:2587.0 371:857.0 372:455.0 373:68.0 374:16.0 375:9.0 376:7.0 391:3.0 403:39.0 405:14.0 408:6.0 409:27.0 410:14.0 412:4.0 419:2.0 422:1.0 426:16.0 429:22.0 430:6.0 437:10.0 438:31.0 447:1.0 453:7.0 468:2.0 471:2.0 473:1.0 483:13.0 485:6.0 489:4.0 496:13.0 497:6.0
3-(4-hydroxyphenyl)propionic acid	598147	179				85:576.0 87:354.0 88:431.0 89:1639.0 90:679.0 91:2659.0 92:227.0 93:254.0 95:404.0 97:47.0 99:124.0 101:578.0 102:306.0 104:649.0 105:1003.0 107:471.0 110:63.0 115:641.0 116:1512.0 117:868.0 118:186.0 119:494.0 120:81.0 121:377.0 123:164.0 124:62.0 127:41.0 131:1081.0 133:818.0 134:134.0 135:1445.0 136:155.0 137:195.0 140:1363.0 141:53.0 145:234.0 147:1204.0 148:168.0 149:1752.0 150:374.0 151:1308.0 152:200.0 159:135.0 161:932.0 162:164.0 163:1970.0 164:258.0 165:230.0 166:110.0 167:38.0 175:306.0 176:2.0 177:7710.0 178:1228.0 179:34264.0 180:5090.0 181:1296.0 182:114.0 187:75.0 191:31.0 192:25941.0 193:4590.0 194:1008.0 195:181.0 196:14.0 205:427.0 206:63.0 209:39.0 238:21.0 247:28.0 251:22.0 294:8.0 295:773.0 296:223.0 297:34.0 298:36.0 299:65.0 300:28.0 305:13.0 307:30.0 310:2518.0 311:540.0 312:20.0 313:53.0 315:13.0 320:26.0 321:31.0 334:28.0 339:27.0 353:42.0 354:25.0 359:24.0 361:23.0 366:37.0 378:12.0 391:15.0 393:13.0 412:15.0 414:13.0 415:39.0 418:15.0 430:18.0 432:29.0 444:25.0 446:11.0 449:22.0 453:31.0 454:15.0 458:23.0 465:11.0 466:24.0 487:22.0
3-(3-hydroxyphenyl)propionic acid	583925	192	C11457	91	QVWAEZJXDYOKEH-UHFFFAOYSA-N	89:291.0 93:40.0 95:377.0 96:195.0 98:245.0 121:35.0 135:49.0 151:15.0 173:14.0 176:25.0 177:220.0 179:63.0 180:67.0 192:568.0 193:139.0 205:579.0 206:39.0 310:46.0 334:3.0
2-monopalmitin	890356	129		123409	BBNYCLAREVXOSG-UHFFFAOYSA-N	85:1173.0 86:178.0 88:144.0 89:1066.0 90:126.0 91:140.0 94:99.0 95:941.0 96:63.0 97:733.0 98:502.0 99:592.0 100:60.0 101:2348.0 102:302.0 103:7151.0 104:680.0 105:645.0 107:102.0 109:408.0 111:290.0 112:75.0 113:755.0 115:765.0 116:501.0 117:1096.0 118:156.0 119:207.0 123:127.0 125:88.0 127:131.0 128:189.0 129:12972.0 130:1803.0 131:2768.0 132:385.0 133:1642.0 134:217.0 135:186.0 137:85.0 139:19.0 143:108.0 145:474.0 146:204.0 147:7648.0 148:1225.0 149:1173.0 150:133.0 151:73.0 159:196.0 160:26.0 161:43.0 162:41.0 163:508.0 164:87.0 165:50.0 173:110.0 174:175.0 175:227.0 177:209.0 179:23.0 185:65.0 188:20.0 189:108.0 191:1803.0 192:340.0 194:31.0 201:119.0 202:39.0 203:2064.0 204:417.0 205:200.0 206:21.0 213:55.0 217:1104.0 218:3952.0 219:901.0 220:246.0 221:159.0 239:235.0 240:28.0 244:19.0 257:48.0 266:28.0 312:20.0 313:564.0 314:155.0 315:34.0 327:24.0 342:17.0 360:15.0 370:15.0 401:22.0 402:14.0 403:45.0 420:21.0
2-monoolein	941794	129		5319879	UPWGQKDVAURUGE-KTKRTIGZSA-N	85:232.0 87:211.0 88:58.0 89:445.0 91:823.0 92:128.0 93:916.0 94:354.0 95:1224.0 96:388.0 97:243.0 98:63.0 99:217.0 101:1656.0 102:154.0 103:14217.0 104:1223.0 105:902.0 107:335.0 108:145.0 109:395.0 110:153.0 111:102.0 112:25.0 113:248.0 114:23.0 115:284.0 116:221.0 117:652.0 119:259.0 120:34.0 121:300.0 122:28.0 123:125.0 124:65.0 125:21.0 128:32.0 129:8919.0 130:1155.0 131:1582.0 132:109.0 133:1180.0 134:82.0 135:308.0 136:101.0 137:66.0 138:42.0 141:9.0 143:150.0 144:28.0 145:197.0 146:107.0 147:4502.0 148:866.0 149:642.0 150:101.0 151:59.0 157:56.0 159:111.0 161:30.0 163:305.0 164:82.0 166:22.0 167:21.0 169:17.0 171:88.0 172:29.0 173:49.0 174:36.0 175:226.0 176:47.0 177:151.0 178:61.0 188:32.0 189:151.0 190:22.0 191:500.0 192:29.0 194:22.0 201:220.0 202:33.0 203:711.0 204:235.0 205:92.0 208:52.0 213:17.0 215:58.0 217:521.0 218:939.0 219:486.0 220:174.0 221:28.0 222:25.0 225:21.0 237:32.0 241:19.0 244:47.0 246:28.0 255:18.0 261:24.0 262:71.0 263:43.0 264:29.0 265:12.0 270:19.0 271:7.0 276:15.0 280:14.0 281:57.0 309:20.0 311:18.0 322:12.0 326:16.0 336:12.0 337:99.0 338:34.0 341:28.0 351:16.0 367:42.0 370:14.0 387:23.0 397:19.0 408:176.0 409:75.0 410:12.0 412:25.0 413:19.0 427:27.0 429:17.0 430:24.0 447:16.0 469:18.0 471:26.0 474:15.0 477:18.0 481:17.0 483:34.0 484:40.0 485:15.0 486:17.0 500:23.0
2-methylglyceric acid NIST	372491	219		560781	DGADNPLBVRLJGD-UHFFFAOYSA-N	85:468.0 86:410.0 90:4.0 99:95.0 100:150.0 101:334.0 102:650.0 103:1303.0 104:117.0 107:177.0 110:383.0 113:27.0 114:5.0 115:583.0 116:784.0 117:203.0 118:152.0 119:88.0 120:1.0 126:1.0 129:3186.0 130:835.0 131:2686.0 132:167.0 133:2046.0 134:488.0 135:105.0 136:18.0 143:101.0 144:86.0 146:77.0 147:6607.0 148:872.0 149:1136.0 150:138.0 151:64.0 155:31.0 159:17.0 160:27.0 163:820.0 164:106.0 168:193.0 172:83.0 173:15.0 174:472.0 175:46.0 177:56.0 178:2.0 180:38.0 181:25.0 183:35.0 185:35.0 189:767.0 190:119.0 191:119.0 193:43.0 195:2.0 197:13.0 202:1.0 203:1270.0 204:229.0 205:257.0 211:89.0 213:2.0 215:5.0 219:3201.0 220:654.0 221:282.0 222:33.0 231:228.0 233:876.0 234:117.0 235:25.0 241:18.0 248:23.0 268:1.0 276:4.0 289:1.0 293:50.0 299:47.0 300:97.0 301:30.0 306:181.0 307:67.0 308:1.0 316:22.0 321:106.0 322:26.0 325:4.0 365:3.0 372:43.0 373:100.0 375:13.0 385:28.0 410:10.0 423:1.0 450:5.0 451:11.0 454:2.0 456:17.0 472:26.0 475:2.0
2-ketoisocaproic acid	310761	89	C00233	70	BKAJNAXTPSGJCU-UHFFFAOYSA-N	85:129.0 86:213.0 88:136.0 89:5113.0 90:387.0 91:282.0 98:690.0 99:3574.0 100:584.0 101:86.0 103:142.0 104:34.0 105:37.0 110:2780.0 111:140.0 113:196.0 114:693.0 115:2338.0 116:377.0 117:158.0 118:61.0 119:177.0 123:21.0 126:192.0 128:49.0 134:174.0 135:32.0 140:183.0 143:201.0 150:40.0 151:21.0 153:18.0 154:48.0 156:80.0 157:32.0 158:269.0 159:57.0 162:23.0 167:25.0 172:42.0 173:31.0 174:195.0 176:65.0 182:80.0 183:64.0 185:19.0 187:8.0 189:1534.0 190:172.0 191:32.0 197:31.0 199:14.0 200:1899.0 201:202.0 202:58.0 204:20.0 213:13.0 216:1419.0 217:200.0 218:44.0 219:27.0 234:19.0 243:15.0 270:14.0 283:27.0 288:16.0 309:15.0 310:11.0 316:22.0 341:26.0 342:26.0 357:11.0 358:14.0 360:15.0 363:17.0 364:18.0 370:29.0 371:18.0 372:14.0 375:22.0 376:16.0 377:13.0 379:18.0 380:23.0 382:16.0 388:12.0 390:18.0 401:19.0 414:18.0 418:13.0 420:16.0 428:18.0 447:17.0 455:15.0 457:27.0 464:31.0 478:15.0 492:20.0 496:42.0
2-hydroxyvaleric acid	309587	131		98009	JRHWHSJDIILJAT-UHFFFAOYSA-N	85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0
2-hydroxyhexanoic acid	323093	159				85:2528.0 86:217.0 89:1183.0 91:1239.0 92:10.0 95:533.0 96:320.0 97:3794.0 99:1207.0 100:413.0 101:9121.0 102:2348.0 103:244244.0 104:22720.0 105:10978.0 106:385.0 107:98.0 111:328.0 113:645.0 114:79.0 115:3049.0 116:1091.0 117:13399.0 118:1166.0 119:2183.0 120:143.0 121:80.0 123:138.0 125:211.0 126:184.0 127:839.0 128:82.0 129:7199.0 130:1397.0 131:13592.0 132:1792.0 133:21896.0 134:3009.0 135:1463.0 136:132.0 138:68.0 143:5138.0 144:618.0 145:1389.0 146:90.0 147:104905.0 148:16420.0 149:12352.0 150:991.0 151:327.0 153:20.0 155:100.0 157:358.0 158:475.0 159:103472.0 160:14124.0 161:4138.0 162:220.0 163:106.0 165:39.0 169:340.0 170:104.0 171:5038.0 172:718.0 173:296.0 175:937.0 176:196.0 177:16538.0 178:2166.0 179:868.0 185:137.0 187:351.0 188:36.0 189:124.0 190:3187.0 191:817.0 192:253.0 199:12.0 203:845.0 204:308.0 205:141.0 206:29.0 215:15.0 217:382.0 218:34.0 219:1293.0 220:417.0 221:157.0 222:26.0 230:19.0 231:15.0 233:5514.0 234:1116.0 235:408.0 236:94.0 245:146.0 246:30.0 255:21.0 256:19.0 260:25.0 261:3277.0 262:590.0 263:224.0 264:52.0 266:23.0 270:13.0 275:24.0 278:20.0 279:16.0 280:12.0 316:15.0 317:14.0 319:11.0 322:9.0 339:19.0 344:14.0 369:14.0 417:15.0 442:16.0 445:14.0 454:11.0 476:14.0
2-hydroxyglutaric acid	506306	247	C02630	43	HWXBTNAVRSUOJR-UHFFFAOYSA-N	85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0
2-hydroxybutanoic acid	258161	131	C05984	440864	AFENDNXGAFYKQO-VKHMYHEASA-N	86:245.0 87:1207.0 89:112.0 95:545.0 97:102.0 99:553.0 101:976.0 103:517.0 104:78.0 112:23.0 113:68.0 114:20.0 115:1186.0 116:223.0 117:711.0 125:24.0 129:273.0 131:25648.0 132:2895.0 133:3706.0 134:1175.0 137:61.0 138:29.0 139:26.0 143:727.0 144:93.0 145:26.0 147:22332.0 148:3774.0 149:2177.0 150:118.0 151:24.0 169:35.0 175:94.0 184:455.0 189:64.0 190:978.0 191:270.0 192:77.0 195:16.0 205:1662.0 206:222.0 207:96.0 219:95.0 224:24.0 233:523.0 278:50.0 292:17.0 310:24.0 356:14.0 364:21.0 448:28.0 452:19.0 484:38.0
2-deoxytetronic acid	433456	189		150929	DZAIOXUZHHTJKN-UHFFFAOYSA-N	85:3678.0 86:419.0 87:1070.0 88:693.0 89:3868.0 90:231.0 91:269.0 92:61.0 94:196.0 96:136.0 97:220.0 98:279.0 99:1268.0 100:276.0 101:10175.0 102:1066.0 103:3549.0 104:443.0 105:707.0 106:118.0 107:102.0 108:142.0 109:54.0 111:177.0 112:57.0 113:377.0 114:530.0 115:1621.0 116:869.0 117:12125.0 118:1194.0 119:1640.0 120:183.0 121:154.0 123:18.0 127:243.0 129:6961.0 130:984.0 131:3106.0 132:474.0 133:12670.0 134:1801.0 135:1157.0 136:137.0 137:93.0 138:25.0 141:85.0 142:111.0 143:632.0 144:92.0 145:198.0 146:88.0 147:26724.0 148:4413.0 149:4711.0 150:499.0 151:282.0 152:21.0 153:37.0 156:130.0 157:3499.0 158:428.0 159:332.0 160:142.0 161:180.0 162:115.0 163:316.0 164:68.0 169:32.0 173:248.0 174:114.0 175:250.0 176:104.0 177:90.0 179:38.0 185:48.0 186:62.0 189:12001.0 190:2127.0 191:4718.0 192:673.0 193:383.0 195:45.0 198:32.0 199:21.0 202:2528.0 203:3369.0 204:1149.0 205:1027.0 206:236.0 207:167.0 208:53.0 209:49.0 212:48.0 213:36.0 214:39.0 215:57.0 216:45.0 217:978.0 218:344.0 219:126.0 220:41.0 221:357.0 222:146.0 223:54.0 227:26.0 230:15.0 231:4122.0 232:885.0 233:7111.0 234:1161.0 235:545.0 236:107.0 237:55.0 242:23.0 243:18.0 244:25.0 246:1622.0 247:355.0 248:162.0 249:33.0 254:30.0 255:31.0 258:23.0 260:47.0 261:47.0 262:34.0 264:31.0 265:38.0 267:29.0 268:23.0 273:20.0 274:20.0 275:31.0 278:38.0 279:35.0 282:38.0 288:23.0 289:19.0 294:18.0 296:19.0 297:28.0 299:14.0 318:19.0 320:45.0 321:1001.0 322:318.0 323:154.0 324:28.0 325:24.0 326:19.0 333:19.0 335:25.0 336:31.0 339:21.0 344:29.0 345:35.0 347:32.0 349:15.0 352:24.0 358:27.0 366:20.0 367:21.0 368:35.0 372:35.0 384:18.0 386:38.0 392:21.0 396:24.0 397:24.0 402:41.0 403:22.0 415:42.0 417:14.0 420:42.0 429:22.0 431:25.0 443:14.0 448:23.0 449:18.0 451:13.0 457:20.0 458:14.0 466:23.0 468:19.0 469:18.0 474:31.0 477:25.0 478:31.0 480:21.0 487:17.0 491:18.0 492:27.0 498:54.0 500:22.0
2'-deoxyguanosine	959764	280				85:251.0 86:217.0 87:181.0 89:341.0 90:63.0 92:102.0 96:159.0 98:100.0 99:1237.0 100:514.0 101:1098.0 103:6289.0 104:448.0 110:102.0 111:581.0 112:89.0 113:464.0 114:157.0 115:340.0 116:126.0 117:1220.0 118:188.0 124:39.0 125:158.0 126:91.0 127:438.0 128:143.0 130:126.0 131:822.0 132:312.0 133:841.0 134:272.0 135:174.0 136:58.0 137:33.0 138:151.0 140:13.0 141:70.0 142:73.0 143:337.0 144:91.0 145:262.0 146:397.0 147:3183.0 148:333.0 149:368.0 150:59.0 152:58.0 153:40.0 155:1298.0 156:250.0 157:437.0 158:349.0 164:11.0 165:287.0 166:671.0 167:85.0 168:88.0 169:1205.0 170:1102.0 171:890.0 172:191.0 173:153.0 174:73.0 175:56.0 177:68.0 178:20.0 180:110.0 181:60.0 182:54.0 183:20.0 184:28.0 188:23.0 189:333.0 190:282.0 191:201.0 192:132.0 193:70.0 194:69.0 195:36.0 197:17.0 198:115.0 199:62.0 206:105.0 210:31.0 212:52.0 214:22.0 216:17.0 217:259.0 218:81.0 219:100.0 220:48.0 222:69.0 223:95.0 224:32.0 225:32.0 231:26.0 232:84.0 233:36.0 234:56.0 236:49.0 237:38.0 238:169.0 239:7.0 240:25.0 244:23.0 246:41.0 248:33.0 249:29.0 250:77.0 251:50.0 258:36.0 264:657.0 265:173.0 266:102.0 272:17.0 278:156.0 279:321.0 280:8938.0 281:2785.0 282:1033.0 283:171.0 284:56.0 288:30.0 289:22.0 290:52.0 291:75.0 293:34.0 294:373.0 295:4457.0 296:1478.0 297:483.0 298:105.0 306:548.0 307:227.0 308:108.0 309:39.0 311:7.0 312:6.0 313:25.0 317:21.0 319:46.0 320:69.0 321:97.0 322:212.0 323:114.0 324:393.0 325:164.0 326:47.0 330:20.0 332:8.0 335:37.0 336:10.0 337:24.0 341:70.0 350:10.0 352:42.0 353:43.0 358:48.0 369:35.0 371:25.0 376:35.0 379:15.0 381:29.0 393:28.0 394:38.0 395:56.0 396:14.0 397:17.0 402:27.0 411:20.0 413:17.0 414:15.0 415:15.0 416:19.0 417:12.0 418:18.0 424:37.0 425:52.0 426:11.0 431:29.0 432:9.0 435:17.0 438:22.0 441:17.0 442:10.0 450:16.0 452:24.0 459:19.0 461:22.0 463:32.0 466:15.0 468:19.0 470:15.0 476:31.0 479:10.0 481:19.0 482:14.0 484:8.0 487:5.0 488:7.0 489:18.0 493:29.0 499:10.0
2-deoxyerythritol	354388	117		18302	ARXKVVRQIIOZGF-UHFFFAOYSA-N	85:23.0 87:267.0 88:102.0 90:44.0 92:50.0 94:2.0 95:128.0 96:46.0 97:56.0 98:29.0 99:824.0 101:852.0 102:113.0 103:2298.0 104:36.0 105:287.0 107:3149.0 109:28.0 110:1239.0 111:502.0 112:5.0 113:172.0 114:200.0 115:31.0 116:4912.0 117:13201.0 118:1597.0 119:723.0 120:94.0 126:363.0 127:363.0 128:27.0 129:1313.0 130:120.0 131:815.0 133:1914.0 134:97.0 135:459.0 136:133.0 138:4.0 139:10.0 142:71.0 143:566.0 144:335.0 145:45.0 146:176.0 147:1534.0 149:202.0 150:11.0 151:2.0 152:3.0 153:6.0 154:5.0 155:177.0 157:29.0 158:9.0 159:76.0 160:4.0 161:2.0 162:6.0 163:119.0 164:3.0 166:5.0 167:5.0 169:23.0 170:1.0 172:448.0 173:90.0 175:33.0 176:8.0 177:259.0 178:27.0 179:4.0 181:69.0 183:1.0 184:493.0 185:14.0 188:66.0 191:244.0 192:14.0 194:1.0 195:2.0 198:1.0 199:3.0 201:19.0 204:504.0 205:2129.0 206:418.0 207:205.0 208:23.0 210:1.0 211:45.0 215:1.0 217:661.0 218:86.0 219:836.0 220:92.0 221:14.0 225:59.0 228:1.0 231:14.0 232:105.0 233:26.0 235:4.0 244:2.0 261:5.0 262:1.0 269:6.0 276:2.0 281:36.0 283:64.0 299:1978.0 300:400.0 301:212.0 302:4.0 303:8.0 314:204.0 315:39.0 318:11.0 338:4.0 357:19.0 400:2.0 407:13.0 420:10.0 421:21.0 441:11.0 449:10.0 460:9.0 467:12.0 487:23.0 495:4.0 499:1.0
2,8-dihydroxyquinoline	626989	290	C06342	97250	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	87:102.0 88:99.0 89:206.0 90:68.0 95:23.0 101:41.0 102:51.0 103:154.0 104:35.0 114:72.0 115:280.0 116:203.0 117:27.0 128:71.0 129:93.0 131:54.0 132:39.0 133:73.0 135:37.0 140:31.0 141:30.0 142:66.0 143:123.0 148:163.0 150:67.0 151:27.0 156:46.0 158:46.0 159:349.0 160:63.0 161:38.0 162:28.0 169:14.0 170:25.0 172:110.0 173:26.0 174:28.0 176:19.0 180:24.0 186:82.0 187:385.0 188:185.0 189:37.0 190:40.0 192:17.0 197:37.0 198:30.0 200:31.0 201:13.0 202:680.0 203:98.0 204:99.0 205:71.0 214:26.0 216:49.0 217:626.0 218:196.0 219:118.0 220:60.0 230:36.0 232:49.0 235:25.0 236:19.0 242:17.0 274:40.0 288:167.0 289:136.0 290:2297.0 291:848.0 292:307.0 293:90.0 304:78.0 305:66.0 306:43.0 340:15.0
2,5-dihydroxypyrazine NIST	397526	241		23368901	USHRADXTTYICIJ-UHFFFAOYSA-N	85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0
2,4-diaminobutyric acid	570766	174	C03283	134490	OGNSCSPNOLGXSM-VKHMYHEASA-N	86:4905.0 87:90.0 88:301.0 91:62.0 94:20.0 98:160.0 99:142.0 100:4281.0 101:897.0 102:1077.0 103:277.0 112:246.0 113:93.0 114:435.0 115:672.0 116:612.0 118:65.0 119:157.0 126:145.0 127:154.0 128:428.0 129:233.0 130:1039.0 131:479.0 132:493.0 133:942.0 134:73.0 135:57.0 139:76.0 142:61.0 145:112.0 146:917.0 147:2627.0 148:46.0 149:79.0 155:335.0 157:53.0 158:170.0 170:85.0 171:44.0 172:682.0 174:11594.0 175:1951.0 176:1071.0 177:28.0 184:71.0 186:26.0 188:1426.0 189:311.0 190:241.0 199:44.0 200:1502.0 201:413.0 202:464.0 203:204.0 215:31.0 216:63.0 218:334.0 219:1423.0 220:221.0 221:141.0 227:76.0 231:38.0 245:41.0 248:37.0 275:28.0 288:30.0 289:16.0 290:67.0 291:242.0 292:79.0 293:39.0 294:25.0 301:97.0 302:99.0 304:95.0 305:77.0 317:94.0 318:14.0 345:34.0 391:40.0 392:36.0 406:99.0 407:87.0 435:26.0 456:17.0
2,3-dihydroxybutanoic acid NIST	384796	292		250402	LOUGYXZSURQALL-UHFFFAOYSA-N	87:433.0 88:146.0 89:211.0 95:50.0 101:566.0 102:5460.0 103:1435.0 106:74.0 107:123.0 108:62.0 110:72.0 115:2014.0 116:220.0 117:16374.0 118:1491.0 119:1168.0 123:31.0 124:14.0 129:1092.0 130:2991.0 131:2301.0 132:1136.0 133:5833.0 136:86.0 137:44.0 139:22.0 143:92.0 147:7382.0 148:1170.0 149:1275.0 150:167.0 151:189.0 161:37.0 162:19.0 163:129.0 175:52.0 177:157.0 178:19.0 179:13.0 180:15.0 183:69.0 185:35.0 186:47.0 187:24.0 191:179.0 194:29.0 201:23.0 202:56.0 203:1254.0 204:756.0 205:341.0 207:107.0 213:38.0 215:32.0 216:22.0 217:51.0 218:37.0 219:149.0 220:1438.0 221:577.0 222:200.0 223:85.0 224:27.0 226:20.0 227:65.0 231:145.0 232:34.0 234:23.0 237:26.0 240:14.0 244:28.0 245:20.0 247:27.0 249:20.0 265:41.0 277:67.0 279:7.0 283:21.0 287:42.0 288:19.0 292:2186.0 293:773.0 294:361.0 295:113.0 296:22.0 297:16.0 306:24.0 318:18.0 320:31.0 321:122.0 323:31.0 325:19.0 333:15.0 337:25.0 357:36.0 359:15.0 363:19.0 364:24.0 375:15.0 384:14.0 388:20.0 397:15.0 399:14.0 409:17.0 413:24.0 418:28.0 437:17.0 444:17.0 487:13.0 493:21.0 495:23.0 497:15.0
1-monostearin	959214	203	D01947	24699	VBICKXHEKHSIBG-UHFFFAOYSA-N	85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0
1-monopalmitin	901749	129	C01885	14900	QHZLMUACJMDIAE-UHFFFAOYSA-N	85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0
1-monoolein	952623	129		5283468	RZRNAYUHWVFMIP-KTKRTIGZSA-N	85:574.0 86:56.0 87:709.0 88:73.0 89:747.0 90:78.0 91:856.0 92:154.0 93:1294.0 94:580.0 95:2736.0 96:562.0 97:1409.0 98:812.0 99:402.0 100:65.0 101:4011.0 102:484.0 103:7050.0 104:595.0 105:742.0 106:156.0 107:791.0 108:155.0 109:1114.0 110:270.0 111:672.0 112:115.0 113:214.0 114:24.0 115:456.0 116:1288.0 117:2529.0 118:273.0 119:379.0 120:122.0 121:917.0 122:237.0 123:624.0 124:165.0 125:190.0 127:105.0 128:15.0 129:10793.0 130:1722.0 131:2720.0 132:784.0 133:2163.0 134:261.0 135:824.0 136:158.0 137:284.0 138:34.0 139:78.0 140:2.0 141:18.0 142:156.0 143:199.0 144:19.0 145:681.0 146:562.0 147:7007.0 148:1077.0 149:1116.0 150:262.0 151:249.0 152:108.0 153:87.0 156:61.0 157:106.0 158:28.0 159:173.0 160:98.0 161:233.0 162:63.0 163:367.0 164:112.0 165:149.0 166:28.0 169:41.0 171:120.0 172:27.0 173:170.0 174:161.0 175:336.0 176:52.0 177:89.0 178:31.0 179:93.0 180:10.0 181:3.0 183:15.0 184:1.0 185:19.0 186:42.0 187:207.0 188:242.0 189:208.0 190:42.0 191:97.0 193:66.0 194:18.0 199:32.0 200:49.0 201:1328.0 202:207.0 203:2252.0 204:921.0 205:1105.0 206:237.0 207:206.0 208:60.0 209:24.0 213:17.0 215:234.0 216:23.0 217:264.0 218:232.0 219:379.0 220:133.0 221:116.0 223:11.0 227:21.0 228:8.0 229:36.0 230:42.0 235:14.0 237:158.0 241:8.0 242:13.0 243:91.0 244:100.0 245:48.0 246:64.0 247:33.0 248:26.0 249:17.0 250:9.0 252:6.0 255:71.0 257:448.0 258:120.0 259:27.0 261:4.0 262:146.0 263:59.0 264:57.0 265:373.0 266:56.0 267:57.0 271:48.0 272:13.0 273:18.0 283:20.0 285:25.0 286:22.0 287:33.0 288:24.0 289:3.0 292:3.0 293:3.0 297:8.0 298:4.0 299:13.0 300:38.0 303:2.0 305:138.0 306:15.0 307:95.0 308:54.0 310:25.0 311:27.0 313:60.0 314:82.0 315:24.0 319:59.0 320:9.0 321:5.0 322:1.0 325:7.0 328:34.0 329:4.0 335:7.0 337:26.0 339:103.0 340:22.0 341:95.0 345:5.0 346:2.0 347:30.0 355:51.0 357:1.0 359:20.0 363:9.0 366:12.0 368:18.0 373:3.0 375:2.0 382:24.0 384:7.0 387:9.0 395:186.0 396:101.0 397:795.0 398:323.0 399:91.0 400:13.0 401:7.0 403:5.0 408:108.0 409:66.0 410:106.0 411:37.0 429:8.0 443:2.0 455:1.0 461:16.0 464:6.0 472:2.0 475:54.0 478:4.0 479:1.0 483:40.0 484:35.0 485:87.0 486:52.0 487:55.0 489:6.0
1-methyladenosine	829921	259			GFYLSDSUCHVORB-JOLDIKRXSA-N	87:114.0 88:94.0 89:616.0 90:83.0 92:43.0 94:28.0 95:82.0 96:126.0 97:728.0 98:68.0 99:269.0 101:792.0 102:237.0 103:9854.0 104:917.0 105:242.0 107:72.0 108:259.0 110:108.0 111:203.0 113:300.0 115:2852.0 116:626.0 117:1680.0 118:221.0 119:192.0 121:27.0 122:69.0 125:51.0 126:88.0 129:1501.0 130:201.0 131:876.0 132:134.0 133:1144.0 134:156.0 136:64.0 138:159.0 139:43.0 140:48.0 141:303.0 142:133.0 143:936.0 144:111.0 145:485.0 147:2738.0 148:297.0 149:394.0 150:47.0 151:181.0 152:68.0 153:330.0 155:102.0 156:152.0 157:573.0 158:147.0 159:187.0 163:70.0 167:26.0 169:1612.0 170:265.0 171:273.0 172:23.0 173:77.0 174:86.0 175:51.0 176:35.0 177:68.0 178:33.0 181:71.0 182:54.0 183:30.0 187:29.0 189:444.0 190:145.0 191:182.0 197:30.0 202:28.0 203:151.0 204:418.0 205:126.0 206:108.0 214:48.0 215:135.0 216:23.0 217:1190.0 218:276.0 219:120.0 223:63.0 224:26.0 229:241.0 230:145.0 231:313.0 232:87.0 234:239.0 235:856.0 236:88.0 237:34.0 239:29.0 243:1087.0 244:321.0 245:282.0 246:67.0 247:94.0 248:56.0 249:78.0 250:68.0 258:29.0 259:3227.0 260:838.0 261:401.0 262:94.0 263:95.0 265:29.0 275:39.0 276:27.0 289:22.0 300:24.0 305:51.0 307:52.0 321:43.0 322:29.0 323:41.0 333:60.0 347:13.0 348:17.0 349:227.0 350:105.0 355:22.0 364:16.0 365:87.0 366:38.0 367:32.0 389:28.0 417:21.0 419:24.0 429:31.0 437:55.0 438:47.0 439:28.0 449:27.0 496:38.0 499:28.0
1-kestose	1123027	361	C03661	440080	VAWYEUIPHLMNNF-OESPXIITSA-N	85:82.0 86:7.0 87:73.0 88:49.0 89:205.0 90:6.0 91:36.0 92:11.0 93:9.0 94:6.0 95:27.0 96:65.0 97:71.0 98:15.0 99:87.0 100:11.0 101:252.0 102:170.0 103:4097.0 104:359.0 105:175.0 106:23.0 107:40.0 108:5.0 109:193.0 110:14.0 111:55.0 112:15.0 113:139.0 114:34.0 115:149.0 116:95.0 117:736.0 118:77.0 119:85.0 120:6.0 121:16.0 122:12.0 123:22.0 124:13.0 125:21.0 126:24.0 127:99.0 128:17.0 129:2764.0 130:381.0 131:365.0 132:52.0 133:541.0 134:76.0 135:54.0 136:32.0 137:16.0 138:9.0 139:63.0 140:34.0 141:109.0 142:173.0 143:462.0 144:72.0 145:132.0 146:24.0 147:2852.0 148:504.0 149:388.0 150:36.0 151:40.0 152:3.0 153:63.0 154:83.0 155:297.0 156:64.0 157:432.0 158:64.0 159:63.0 160:6.0 161:58.0 162:20.0 163:52.0 164:8.0 165:15.0 166:5.0 167:32.0 168:5.0 169:2199.0 170:318.0 171:175.0 172:28.0 173:137.0 174:31.0 175:76.0 176:13.0 177:47.0 178:15.0 179:11.0 180:18.0 181:61.0 182:17.0 183:177.0 184:45.0 185:75.0 186:16.0 187:23.0 188:6.0 189:390.0 190:88.0 191:825.0 192:130.0 193:45.0 194:39.0 195:11.0 196:9.0 197:33.0 198:11.0 199:80.0 200:3.0 201:77.0 202:1.0 203:110.0 204:487.0 205:275.0 206:42.0 207:91.0 208:52.0 209:55.0 210:18.0 212:15.0 213:21.0 214:15.0 215:184.0 216:62.0 217:6037.0 218:1228.0 219:541.0 220:116.0 221:129.0 222:35.0 223:33.0 224:19.0 225:19.0 226:11.0 227:35.0 228:30.0 229:165.0 230:531.0 231:268.0 232:92.0 233:126.0 234:43.0 235:16.0 236:14.0 237:9.0 238:16.0 239:30.0 240:1.0 241:50.0 242:11.0 243:591.0 244:172.0 245:175.0 246:62.0 247:62.0 248:14.0 249:24.0 250:21.0 251:36.0 252:6.0 253:14.0 254:4.0 255:60.0 256:40.0 257:231.0 258:57.0 259:135.0 260:37.0 261:25.0 262:37.0 263:27.0 264:7.0 265:31.0 266:24.0 268:12.0 269:2.0 270:6.0 271:758.0 272:177.0 273:152.0 274:50.0 275:35.0 276:28.0 277:27.0 278:16.0 279:21.0 280:5.0 281:12.0 282:8.0 283:30.0 284:7.0 285:31.0 286:9.0 287:15.0 288:9.0 289:35.0 290:26.0 291:78.0 292:38.0 293:24.0 294:18.0 295:10.0 296:20.0 297:9.0 298:7.0 299:13.0 300:4.0 301:15.0 302:22.0 303:13.0 304:21.0 305:110.0 306:34.0 307:35.0 308:18.0 309:8.0 310:9.0 311:13.0 312:12.0 313:20.0 314:13.0 315:25.0 316:8.0 317:46.0 318:21.0 319:202.0 320:113.0 321:59.0 322:26.0 323:7.0 324:2.0 325:13.0 326:3.0 327:28.0 328:10.0 329:10.0 330:3.0 331:113.0 332:71.0 333:35.0 334:28.0 335:18.0 336:20.0 337:23.0 338:8.0 339:13.0 340:20.0 341:19.0 342:22.0 343:15.0 344:13.0 345:29.0 346:38.0 347:24.0 348:15.0 349:6.0 350:16.0 352:18.0 353:6.0 354:3.0 355:12.0 356:5.0 357:9.0 358:1.0 359:15.0 360:197.0 361:3314.0 362:1293.0 363:560.0 364:160.0 365:42.0 366:8.0 367:12.0 368:3.0 369:24.0 370:15.0 371:14.0 372:17.0 373:4.0 374:19.0 375:8.0 376:3.0 377:10.0 378:11.0 379:27.0 380:8.0 381:6.0 382:7.0 383:3.0 384:16.0 385:25.0 386:8.0 387:22.0 388:17.0 389:4.0 390:9.0 391:6.0 392:5.0 393:12.0 394:6.0 397:2.0 399:13.0 400:6.0 401:25.0 402:17.0 403:36.0 404:9.0 405:5.0 406:1.0 407:28.0 408:14.0 409:10.0 410:3.0 411:11.0 412:17.0 413:5.0 414:11.0 416:5.0 417:15.0 418:11.0 420:17.0 421:29.0 422:7.0 423:3.0 424:18.0 425:18.0 426:14.0 427:4.0 428:4.0 429:31.0 430:18.0 431:6.0 432:19.0 433:8.0 434:19.0 435:20.0 436:76.0 437:442.0 438:232.0 439:130.0 440:47.0 441:33.0 442:18.0 443:6.0 444:5.0 445:12.0 446:19.0 447:8.0 448:13.0 449:15.0 450:63.0 451:343.0 452:198.0 453:118.0 454:44.0 455:15.0 456:21.0 457:10.0 459:29.0 461:25.0 462:12.0 463:12.0 464:1.0 465:3.0 466:14.0 467:2.0 468:5.0 469:16.0 470:7.0 471:15.0 472:8.0 473:3.0 475:30.0 476:3.0 477:3.0 478:2.0 479:7.0 480:7.0 481:5.0 482:4.0 483:6.0 484:7.0 485:10.0 486:15.0 487:3.0 488:6.0 489:5.0 490:8.0 491:6.0 492:16.0 494:5.0 495:12.0 496:9.0 497:6.0 498:6.0 500:19.0
1-hexadecanol	679596	299	C00823	2682	BXWNKGSJHAJOGX-UHFFFAOYSA-N	85:705.0 86:51.0 89:1086.0 90:140.0 91:307.0 97:1910.0 98:76.0 99:149.0 100:37.0 101:703.0 102:99.0 103:1810.0 104:22.0 106:25.0 110:37.0 111:800.0 112:61.0 113:101.0 114:49.0 115:16.0 117:120.0 125:182.0 127:25.0 129:351.0 130:47.0 142:3.0 143:136.0 144:18.0 145:15.0 157:186.0 184:83.0 187:40.0 189:14.0 201:2.0 204:93.0 205:304.0 206:39.0 209:9.0 217:431.0 218:22.0 219:17.0 227:8.0 229:22.0 231:43.0 248:24.0 259:128.0 273:4.0 282:33.0 292:386.0 293:48.0 298:40.0 299:1419.0 300:354.0 301:84.0 305:134.0 306:8.0 319:163.0 320:15.0 321:41.0 331:19.0 332:7.0 333:311.0 334:39.0 335:13.0 345:17.0 349:14.0 359:1.0 360:6.0 382:2.0 407:1.0 423:15.0 433:26.0 449:6.0 476:12.0 482:4.0
1,5-anhydroglucitol	633969	217	C07326	64960	MPCAJMNYNOGXPB-SLPGGIOYSA-N	85:3830.0 86:670.0 87:3850.0 88:1333.0 89:11135.0 90:1039.0 91:868.0 93:226.0 94:498.0 95:560.0 96:248.0 97:3886.0 98:483.0 99:4523.0 100:383.0 101:27052.0 102:3840.0 103:44003.0 104:4289.0 105:3288.0 106:166.0 107:339.0 108:152.0 109:586.0 110:532.0 111:3639.0 112:380.0 113:5892.0 114:996.0 115:8674.0 116:15923.0 117:26062.0 118:3201.0 119:4964.0 120:514.0 121:428.0 122:73.0 123:80.0 124:59.0 125:266.0 126:138.0 127:3116.0 128:1342.0 129:44192.0 130:7004.0 131:16227.0 132:2580.0 133:31829.0 134:4616.0 135:2973.0 136:334.0 137:223.0 138:70.0 139:298.0 140:149.0 141:1384.0 142:1008.0 143:11204.0 144:1325.0 145:2278.0 146:503.0 147:103768.0 148:16824.0 149:17359.0 150:1700.0 151:1105.0 152:187.0 153:506.0 154:288.0 155:3976.0 156:731.0 157:11062.0 158:1125.0 159:2711.0 160:378.0 161:1000.0 162:293.0 163:4079.0 164:627.0 165:397.0 166:95.0 167:1276.0 168:217.0 169:5026.0 170:1008.0 171:1394.0 172:176.0 173:661.0 174:782.0 175:2090.0 176:321.0 177:2408.0 178:387.0 179:263.0 180:64.0 181:42.0 182:598.0 183:9155.0 184:1185.0 185:1183.0 186:205.0 187:501.0 188:112.0 189:8886.0 190:2284.0 191:33488.0 192:5772.0 193:2658.0 194:246.0 195:136.0 196:45.0 197:66.0 199:156.0 200:52.0 201:492.0 203:10335.0 204:12038.0 205:4707.0 206:1236.0 207:1049.0 208:205.0 209:154.0 210:59.0 213:74.0 214:135.0 215:2109.0 216:620.0 217:48114.0 218:25171.0 219:7780.0 220:1722.0 221:1964.0 222:226.0 223:82.0 225:34.0 227:59.0 228:59.0 229:1433.0 230:909.0 231:4333.0 232:978.0 233:799.0 234:168.0 235:94.0 237:31.0 240:21.0 241:113.0 242:357.0 243:1593.0 244:591.0 245:2623.0 246:948.0 247:488.0 248:113.0 249:63.0 252:25.0 255:277.0 256:141.0 257:5708.0 258:1399.0 259:8277.0 260:1640.0 261:693.0 262:107.0 263:61.0 265:151.0 270:24.0 271:313.0 272:1758.0 273:1684.0 274:626.0 275:333.0 277:110.0 278:58.0 279:23.0 289:36.0 291:389.0 293:80.0 296:13.0 298:17.0 305:869.0 306:603.0 307:493.0 308:162.0 309:52.0 317:176.0 318:117.0 319:969.0 320:351.0 321:206.0 322:53.0 323:30.0 327:19.0 329:22.0 330:23.0 331:511.0 332:538.0 333:57.0 334:101.0 335:111.0 336:61.0 337:33.0 340:21.0 347:270.0 348:102.0 349:836.0 350:279.0 351:111.0 357:19.0 359:30.0 361:61.0 362:909.0 363:296.0 364:198.0 387:25.0 395:19.0 397:14.0 398:13.0 399:25.0 401:24.0 405:16.0 407:26.0 413:14.0 418:21.0 420:21.0 426:13.0 427:16.0 434:12.0 435:12.0 438:59.0 441:26.0 442:17.0 444:24.0 450:28.0 451:27.0 452:86.0 453:46.0 454:54.0 455:21.0 458:17.0 460:30.0 466:24.0 468:29.0 470:18.0 474:20.0 478:23.0 485:27.0 494:21.0
1,2-anhydro-myo-inositol NIST	651472	318		119054	ZHMWOVGZCINIHW-FTYOSCRSSA-N	85:790.0 86:151.0 87:1307.0 88:8.0 90:93.0 91:58.0 95:305.0 97:198.0 98:63.0 99:708.0 101:2297.0 102:106.0 103:7446.0 104:505.0 109:190.0 110:51.0 111:679.0 112:156.0 113:813.0 116:1127.0 119:592.0 124:1.0 125:76.0 126:241.0 127:578.0 129:10841.0 131:3376.0 132:122.0 133:9161.0 134:1359.0 135:672.0 137:79.0 138:32.0 139:109.0 140:12.0 141:333.0 142:319.0 143:2694.0 144:231.0 146:121.0 147:30131.0 148:4448.0 149:3552.0 150:132.0 151:242.0 152:68.0 153:155.0 155:543.0 156:255.0 157:399.0 158:43.0 159:76.0 161:488.0 168:99.0 169:628.0 170:98.0 171:372.0 172:260.0 173:84.0 175:771.0 176:151.0 177:659.0 178:150.0 179:11.0 181:154.0 183:92.0 185:67.0 187:86.0 188:327.0 189:3902.0 190:1146.0 191:16422.0 192:2781.0 193:1448.0 194:183.0 195:72.0 197:19.0 199:83.0 200:86.0 201:405.0 202:142.0 203:873.0 204:17003.0 205:5597.0 206:1692.0 207:935.0 208:372.0 209:36.0 212:69.0 214:65.0 215:434.0 217:15028.0 218:2686.0 219:1369.0 221:2100.0 222:486.0 223:236.0 224:55.0 227:56.0 228:55.0 230:380.0 231:500.0 232:45.0 234:50.0 236:32.0 237:24.0 239:154.0 240:41.0 241:52.0 242:114.0 243:845.0 244:167.0 245:213.0 249:100.0 250:15.0 254:137.0 255:164.0 256:16.0 257:87.0 258:38.0 259:285.0 260:29.0 264:87.0 265:3046.0 266:763.0 267:398.0 268:36.0 269:52.0 270:13.0 271:213.0 272:172.0 273:913.0 274:189.0 275:10.0 276:26.0 278:151.0 279:16.0 281:51.0 285:8.0 287:6.0 288:24.0 289:68.0 291:1522.0 292:493.0 293:333.0 294:68.0 295:67.0 298:7.0 299:20.0 301:33.0 302:57.0 303:117.0 304:215.0 305:3626.0 306:963.0 307:507.0 308:10.0 309:12.0 310:42.0 313:56.0 314:24.0 315:13.0 316:59.0 317:324.0 318:10424.0 319:2422.0 320:1572.0 321:235.0 322:24.0 323:2.0 325:33.0 326:19.0 327:35.0 328:24.0 329:71.0 330:6.0 331:9.0 332:59.0 337:16.0 339:7.0 341:111.0 342:69.0 343:408.0 344:159.0 345:281.0 346:111.0 347:45.0 353:10.0 356:30.0 362:66.0 363:148.0 364:42.0 365:9.0 367:510.0 368:179.0 369:86.0 370:53.0 371:2.0 373:3.0 374:8.0 375:2.0 379:21.0 381:7.0 384:20.0 385:22.0 386:22.0 392:32.0 393:204.0 394:113.0 395:84.0 397:37.0 398:22.0 399:4.0 400:43.0 401:47.0 402:3.0 404:23.0 406:54.0 407:26.0 408:10.0 410:1.0 412:2.0 413:25.0 414:17.0 416:80.0 417:74.0 418:8.0 419:83.0 422:10.0 425:2.0 427:48.0 429:19.0 430:48.0 431:134.0 432:1644.0 433:1110.0 434:634.0 435:247.0 436:86.0 437:7.0 438:35.0 440:2.0 442:8.0 444:33.0 446:3.0 447:8.0 449:2.0 452:2.0 453:16.0 454:18.0 455:10.0 456:21.0 457:39.0 458:10.0 459:19.0 460:32.0 464:6.0 470:5.0 472:22.0 473:39.0 474:13.0 475:70.0 477:29.0 481:8.0 484:3.0 485:56.0 487:4.0 488:22.0 489:7.0 490:37.0 491:39.0 493:9.0 494:24.0 496:36.0 497:42.0 498:39.0
METABOLITES_END
#END